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 2023.05.22 08:50:37 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_3rd_0.02_D2_accurate_700_real_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_3rd_0.02_D2_accurate_700_rea 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 0.857 0.515 0.168- 66 2.72 73 2.88 63 2.92 72 2.94 26 3.10 32 3.16 31 3.25 51 3.25 22 3.28 21 3.43 2 3.89 13 3.90 2 0.557 0.492 0.281- 48 2.88 42 2.88 41 2.89 47 2.90 26 3.09 32 3.28 19 3.33 25 3.39 20 3.42 14 3.54 31 3.55 1 3.89 8 4.45 7 4.50 3 0.585 0.818 0.261- 75 2.51 37 2.71 51 2.78 47 2.92 45 3.01 27 3.14 85 3.19 29 3.25 17 3.47 16 3.50 9 3.69 8 3.93 6 4.37 4 0.598 0.178 0.288- 38 2.78 48 2.89 46 2.90 52 2.94 84 3.04 86 3.05 34 3.13 28 3.14 29 3.30 18 3.39 20 3.52 10 3.67 7 4.23 6 4.47 5 4.85 5 0.008 0.003 0.270- 40 2.76 39 2.79 45 2.85 46 2.87 30 3.12 27 3.18 29 3.23 28 3.35 17 3.37 18 3.38 12 4.04 6 4.52 4 4.85 6 0.393 0.014 0.157- 69 2.71 74 2.82 75 3.21 30 3.24 29 3.25 27 3.36 24 3.52 28 3.56 23 3.58 3 4.37 4 4.47 5 4.52 7 4.75 7 0.299 0.302 0.184- 74 2.64 108 2.75 113 2.80 48 2.81 58 2.84 78 2.86 64 2.87 59 2.95 31 3.34 28 3.50 25 3.56 10 3.80 13 4.04 4 4.23 2 4.50 6 4.75 8 0.285 0.680 0.195- 47 2.75 57 2.80 75 2.85 61 2.86 73 2.90 79 3.03 32 3.10 67 3.24 25 3.28 24 3.46 22 3.59 9 3.62 11 3.78 3 3.93 2 4.45 9 0.934 0.761 0.206- 85 2.06 73 2.07 51 2.09 45 2.11 57 2.12 79 2.20 8 3.62 3 3.69 10 0.924 0.251 0.222- 52 2.03 78 2.06 84 2.07 46 2.08 58 2.10 72 2.14 4 3.67 7 3.80 11 0.196 0.819 0.068- 83 1.97 65 1.97 61 2.06 69 2.06 24 2.61 8 3.78 12 0.182 0.180 0.372- 54 1.99 44 1.99 40 2.06 36 2.17 28 2.45 18 2.64 5 4.04 13 0.174 0.473 0.066- 67 1.96 59 2.02 50 2.03 66 2.06 64 2.32 21 2.75 1 3.90 7 4.04 14 0.231 0.505 0.352- 43 1.95 42 1.97 49 2.00 25 2.38 2 3.54 15 0.682 0.310 0.060- 80 2.03 70 2.05 62 2.05 60 2.08 31 2.44 23 2.66 16 0.598 0.801 0.412- 33 1.95 37 1.95 77 1.98 55 2.00 3 3.50 17 0.885 0.837 0.343- 39 1.46 35 1.49 45 1.51 37 1.52 5 3.37 3 3.47 18 0.912 0.164 0.355- 38 1.45 40 1.51 46 1.51 36 1.52 12 2.64 5 3.38 4 3.39 19 0.434 0.654 0.355- 47 1.48 41 1.48 33 1.51 43 1.51 2 3.33 20 0.392 0.333 0.353- 34 1.47 48 1.48 42 1.51 44 1.52 2 3.42 4 3.52 21 0.992 0.348 0.094- 62 1.48 64 1.48 72 1.49 66 1.53 13 2.75 1 3.43 22 0.020 0.651 0.086- 63 1.45 65 1.49 73 1.51 67 1.52 1 3.28 8 3.59 23 0.492 0.190 0.071- 68 1.45 74 1.48 60 1.53 70 1.56 15 2.66 6 3.58 24 0.456 0.814 0.101- 71 1.47 75 1.48 61 1.52 69 1.52 11 2.61 8 3.46 6 3.52 25 0.212 0.496 0.249- 14 2.38 8 3.28 2 3.39 7 3.56 26 0.863 0.540 0.302- 2 3.09 1 3.10 27 0.295 0.905 0.274- 3 3.14 5 3.18 6 3.36 28 0.281 0.132 0.279- 12 2.45 4 3.14 5 3.35 7 3.50 6 3.56 29 0.689 0.003 0.224- 5 3.23 6 3.25 3 3.25 4 3.30 30 0.059 0.006 0.136- 5 3.12 6 3.24 31 0.615 0.376 0.151- 15 2.44 1 3.25 7 3.34 2 3.55 32 0.554 0.590 0.155- 8 3.10 1 3.16 2 3.28 33 0.439 0.740 0.381- 19 1.51 16 1.95 34 0.490 0.289 0.391- 20 1.47 4 3.13 35 0.929 0.754 0.365- 17 1.49 36 0.983 0.244 0.376- 18 1.52 12 2.17 37 0.733 0.850 0.359- 17 1.52 16 1.95 3 2.71 38 0.776 0.152 0.382- 18 1.45 4 2.78 39 0.966 0.906 0.368- 17 1.46 5 2.79 40 0.017 0.098 0.370- 18 1.51 12 2.06 5 2.76 41 0.545 0.601 0.380- 19 1.48 2 2.89 42 0.380 0.424 0.370- 20 1.51 14 1.97 2 2.88 43 0.293 0.617 0.369- 19 1.51 14 1.95 44 0.247 0.297 0.361- 20 1.52 12 1.99 45 0.894 0.840 0.278- 17 1.51 9 2.11 5 2.85 3 3.01 46 0.899 0.168 0.290- 18 1.51 10 2.08 5 2.87 4 2.90 47 0.451 0.660 0.291- 19 1.48 8 2.75 2 2.90 3 2.92 48 0.433 0.329 0.291- 20 1.48 7 2.81 2 2.88 4 2.89 49 0.059 0.451 0.383- 88 0.98 87 1.00 14 2.00 50 0.302 0.455 0.997- 90 0.98 89 1.00 13 2.03 51 0.763 0.688 0.230- 91 0.99 93 1.00 9 2.09 3 2.78 1 3.25 52 0.771 0.322 0.257- 92 0.98 94 1.02 10 2.03 4 2.94 53 0.236 0.949 0.403- 97 0.99 95 1.00 54 0.293 0.108 0.425- 98 0.97 96 1.02 12 1.99 55 0.716 0.704 0.437- 99 1.00 101 1.00 16 2.00 56 0.751 0.353 0.367- 100 0.99 102 0.99 57 0.053 0.693 0.268- 103 0.99 105 1.00 9 2.12 8 2.80 58 0.077 0.320 0.265- 104 0.99 106 0.99 10 2.10 7 2.84 59 0.338 0.461 0.121- 108 0.99 107 1.00 13 2.02 7 2.95 60 0.474 0.278 0.047- 23 1.53 15 2.08 61 0.363 0.742 0.083- 24 1.52 11 2.06 8 2.86 62 0.894 0.293 0.063- 21 1.48 15 2.05 63 0.895 0.614 0.063- 22 1.45 1 2.92 64 0.141 0.332 0.081- 21 1.48 13 2.32 7 2.87 65 0.058 0.730 0.056- 22 1.49 11 1.97 66 0.970 0.437 0.074- 21 1.53 13 2.06 1 2.72 67 0.143 0.592 0.083- 22 1.52 13 1.96 8 3.24 68 0.435 0.127 0.033- 23 1.45 69 0.376 0.889 0.078- 24 1.52 11 2.06 6 2.71 70 0.655 0.185 0.073- 23 1.56 15 2.05 71 0.597 0.808 0.077- 24 1.47 72 0.965 0.344 0.158- 21 1.49 10 2.14 1 2.94 73 0.003 0.669 0.150- 22 1.51 9 2.07 1 2.88 8 2.90 74 0.440 0.183 0.131- 23 1.48 7 2.64 6 2.82 75 0.458 0.818 0.165- 24 1.48 3 2.51 8 2.85 6 3.21 76 0.866 0.089 0.009- 110 0.97 109 0.98 77 0.502 0.906 0.433- 112 0.99 111 1.01 16 1.98 78 0.081 0.180 0.185- 113 1.00 115 1.00 10 2.06 7 2.86 79 0.110 0.834 0.173- 114 1.00 116 1.02 9 2.20 8 3.03 80 0.715 0.417 0.015- 119 0.99 117 1.00 15 2.03 81 0.533 0.546 0.025- 120 0.97 118 1.00 82 0.150 0.051 0.994- 123 0.98 121 0.99 83 0.107 0.896 0.012- 122 0.97 124 1.04 11 1.97 84 0.777 0.178 0.179- 125 0.99 127 1.00 10 2.07 4 3.04 85 0.803 0.834 0.157- 126 0.98 128 1.00 9 2.06 3 3.19 86 0.529 0.012 0.346- 129 0.98 130 0.99 4 3.05 87 0.972 0.468 0.363- 49 1.00 88 0.057 0.390 0.387- 49 0.98 89 0.388 0.489 0.003- 50 1.00 90 0.332 0.397 0.994- 50 0.98 91 0.693 0.664 0.203- 51 0.99 92 0.699 0.343 0.230- 52 0.98 93 0.784 0.645 0.260- 51 1.00 94 0.758 0.339 0.299- 52 1.02 95 0.256 0.934 0.362- 53 1.00 96 0.270 0.047 0.418- 54 1.02 97 0.137 0.933 0.406- 53 0.99 98 0.394 0.112 0.426- 54 0.97 99 0.806 0.710 0.416- 55 1.00 100 0.827 0.317 0.381- 56 0.99 101 0.667 0.655 0.421- 55 1.00 102 0.664 0.329 0.384- 56 0.99 103 0.024 0.634 0.269- 57 0.99 104 0.089 0.380 0.257- 58 0.99 105 0.029 0.714 0.307- 57 1.00 106 0.127 0.310 0.302- 58 0.99 107 0.385 0.509 0.139- 59 1.00 108 0.417 0.422 0.115- 59 0.99 7 2.75 109 0.798 0.117 0.034- 76 0.98 110 0.816 0.077 0.973- 76 0.97 111 0.525 0.949 0.403- 77 1.01 112 0.398 0.907 0.434- 77 0.99 113 0.146 0.161 0.216- 78 1.00 7 2.80 114 0.182 0.849 0.203- 79 1.00 115 0.061 0.130 0.162- 78 1.00 116 0.077 0.892 0.160- 79 1.02 117 0.651 0.466 0.017- 80 1.00 118 0.538 0.564 0.066- 81 1.00 119 0.808 0.438 0.026- 80 0.99 120 0.557 0.596 0.003- 81 0.97 121 0.063 0.079 0.007- 82 0.99 122 0.006 0.891 0.007- 83 0.97 123 0.230 0.080 0.011- 82 0.98 124 0.131 0.958 0.007- 83 1.04 125 0.768 0.118 0.191- 84 0.99 126 0.784 0.891 0.169- 85 0.98 127 0.731 0.181 0.141- 84 1.00 128 0.733 0.820 0.126- 85 1.00 129 0.613 0.001 0.322- 86 0.98 130 0.453 0.994 0.320- 86 0.99 LATTYP: Found a simple orthorhombic cell. ALAT = 9.6018300000 B/A-ratio = 1.6721395817 C/A-ratio = 2.3953767146 Lattice vectors: A1 = ( 9.6018300000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 16.0556000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.0000000000) 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 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . 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 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3545.7523 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 position of ions in fractional coordinates (direct lattice) 0.857194270 0.514891080 0.168140750 0.556594440 0.491520450 0.280564810 0.584854410 0.817551210 0.260728120 0.598241900 0.178245390 0.288223570 0.007698980 0.003347630 0.269694950 0.392780990 0.014273790 0.156602000 0.299142820 0.302004230 0.184181810 0.285297590 0.680080870 0.194831090 0.934207280 0.761148810 0.206466810 0.923541430 0.250718420 0.221604480 0.196273670 0.819421670 0.067634460 0.182334750 0.179631840 0.371688060 0.174345700 0.473395950 0.066288680 0.230959280 0.504524820 0.351780570 0.682186710 0.310005650 0.059617000 0.597794950 0.800792710 0.412221480 0.885205440 0.837377890 0.343375850 0.911530470 0.164343630 0.355487240 0.434125950 0.653741090 0.354743000 0.391757400 0.333469430 0.352991390 0.992341060 0.347606480 0.094303930 0.020360090 0.651290350 0.086453560 0.492429920 0.190303630 0.070688650 0.456296490 0.813556880 0.101088150 0.211743710 0.496273190 0.248827420 0.863254350 0.540178990 0.301868160 0.295026900 0.905483690 0.274395320 0.281102180 0.132285570 0.279319320 0.689261440 0.002902190 0.224047140 0.059196930 0.005800620 0.135775270 0.614537500 0.376206720 0.150988010 0.554415350 0.590014520 0.155491860 0.439280960 0.739837920 0.380568940 0.489602650 0.288698400 0.390696930 0.929442410 0.753921430 0.364680920 0.983135740 0.243672670 0.376009680 0.732553870 0.849957230 0.358769030 0.775854640 0.152202290 0.381849010 0.966226550 0.905614290 0.368338700 0.016590800 0.097898110 0.369939670 0.544630950 0.600811050 0.380370650 0.379716550 0.423760370 0.369967050 0.293386530 0.617231340 0.368835900 0.246814950 0.296758310 0.361051410 0.893756660 0.839877200 0.278049680 0.899236570 0.167562920 0.290175560 0.451280350 0.659815290 0.290994900 0.433405900 0.328738020 0.291136620 0.059144170 0.450539540 0.383099200 0.301774120 0.455003970 0.997292340 0.762959540 0.688176460 0.230124560 0.771274750 0.322197730 0.256875320 0.236122000 0.948548530 0.403153000 0.293431900 0.107553500 0.424840270 0.715797570 0.704485680 0.437429380 0.750736190 0.352968530 0.367044380 0.052925510 0.692970190 0.267745920 0.076802050 0.320156510 0.264684810 0.337788460 0.460682790 0.121157990 0.473934150 0.278427910 0.046975010 0.362818870 0.741666900 0.082816510 0.893805560 0.292565030 0.063205970 0.895045240 0.613842960 0.062578390 0.140859510 0.331826870 0.080583560 0.057927560 0.730143770 0.056320050 0.969605880 0.437428080 0.074102040 0.143030120 0.591958100 0.082734660 0.435125830 0.126668450 0.032615440 0.375697750 0.888601330 0.078294930 0.654641330 0.185130740 0.073303740 0.597125460 0.807568450 0.076871910 0.965023590 0.344415820 0.157913850 0.002858350 0.669333430 0.150476120 0.440087000 0.183382900 0.130990630 0.458333680 0.818336620 0.165403770 0.866455200 0.088688070 0.008577610 0.501590530 0.905622630 0.433480940 0.080778000 0.180491110 0.185389300 0.110468640 0.834306030 0.172748340 0.715089590 0.417418750 0.015109530 0.533308750 0.546101980 0.024810150 0.150234020 0.051157680 0.994242690 0.106506970 0.895983370 0.012440650 0.777327460 0.177519130 0.179287970 0.803191150 0.833702480 0.157022770 0.529344540 0.011998670 0.345938630 0.972019130 0.468418320 0.362882330 0.057334500 0.390008310 0.387392040 0.387634570 0.489466110 0.003123500 0.332061660 0.397081210 0.993561390 0.692940380 0.663890360 0.203266100 0.699248220 0.343258930 0.230346470 0.783795660 0.644611130 0.259655420 0.757539450 0.339375440 0.299084460 0.256087040 0.934280010 0.361681990 0.270392460 0.046510930 0.417987800 0.136847860 0.932905680 0.406338060 0.394426340 0.112461440 0.425887390 0.805715110 0.709835360 0.416166340 0.826736560 0.316720270 0.380731800 0.667138820 0.654561600 0.420844810 0.663925510 0.329488770 0.383593880 0.024483820 0.634000790 0.269452280 0.089076200 0.379971590 0.256651960 0.028517210 0.713689550 0.307424600 0.126838280 0.309827900 0.301506280 0.385155960 0.509254440 0.139388880 0.416934690 0.422326690 0.115015230 0.798164510 0.116563290 0.033706760 0.815776880 0.076919440 0.972956140 0.525363610 0.949397890 0.403311830 0.398218890 0.906656640 0.433572170 0.146318420 0.160671490 0.215919390 0.181987630 0.849112560 0.202536190 0.060793760 0.129826300 0.161858520 0.077384450 0.892323010 0.160435570 0.651078350 0.466341210 0.017169510 0.537578950 0.564464140 0.066429120 0.807977010 0.438474860 0.026387770 0.557018790 0.595864900 0.002653550 0.063377050 0.078538900 0.006958580 0.006479100 0.891293890 0.007123240 0.229976530 0.080483070 0.011069200 0.131107140 0.958395190 0.007394180 0.767816890 0.118262650 0.190853680 0.783920300 0.891340320 0.169209650 0.731204320 0.181306700 0.140508910 0.733166650 0.820310230 0.126105980 0.612909280 0.001395090 0.322258680 0.452610640 0.993796450 0.320243480 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 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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 0.043478261 0.000000000 0.000000000 1.000000000 Length of vectors 0.052073407 0.062283565 0.043478261 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 = 6469 max aug-charges IRDMAX= 31071 dimension x,y,z NGX = 84 NGY = 140 NGZ = 200 dimension x,y,z NGXF= 168 NGYF= 280 NGZF= 400 support grid NGXF= 168 NGYF= 280 NGZF= 400 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 14.54, 14.50, 14.46 a.u. NGXF,Y,Z is equivalent to a cutoff of 29.09, 28.99, 28.91 a.u. SYSTEM = kainite_100_3rd_0.02_D2_accurate_700_rea POSCAR = kainite_100_3rd_0.02_D2_accurate_700_rea 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 49.62*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. = 27.28 184.06 Fermi-wavevector in a.u.,A,eV,Ry = 0.884915 1.672246 10.654367 0.783074 Thomas-Fermi vector in A = 2.005878 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 : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 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) 0.85719427 0.51489108 0.16814075 0.55659444 0.49152045 0.28056481 0.58485441 0.81755121 0.26072812 0.59824190 0.17824539 0.28822357 0.00769898 0.00334763 0.26969495 0.39278099 0.01427379 0.15660200 0.29914282 0.30200423 0.18418181 0.28529759 0.68008087 0.19483109 0.93420728 0.76114881 0.20646681 0.92354143 0.25071842 0.22160448 0.19627367 0.81942167 0.06763446 0.18233475 0.17963184 0.37168806 0.17434570 0.47339595 0.06628868 0.23095928 0.50452482 0.35178057 0.68218671 0.31000565 0.05961700 0.59779495 0.80079271 0.41222148 0.88520544 0.83737789 0.34337585 0.91153047 0.16434363 0.35548724 0.43412595 0.65374109 0.35474300 0.39175740 0.33346943 0.35299139 0.99234106 0.34760648 0.09430393 0.02036009 0.65129035 0.08645356 0.49242992 0.19030363 0.07068865 0.45629649 0.81355688 0.10108815 0.21174371 0.49627319 0.24882742 0.86325435 0.54017899 0.30186816 0.29502690 0.90548369 0.27439532 0.28110218 0.13228557 0.27931932 0.68926144 0.00290219 0.22404714 0.05919693 0.00580062 0.13577527 0.61453750 0.37620672 0.15098801 0.55441535 0.59001452 0.15549186 0.43928096 0.73983792 0.38056894 0.48960265 0.28869840 0.39069693 0.92944241 0.75392143 0.36468092 0.98313574 0.24367267 0.37600968 0.73255387 0.84995723 0.35876903 0.77585464 0.15220229 0.38184901 0.96622655 0.90561429 0.36833870 0.01659080 0.09789811 0.36993967 0.54463095 0.60081105 0.38037065 0.37971655 0.42376037 0.36996705 0.29338653 0.61723134 0.36883590 0.24681495 0.29675831 0.36105141 0.89375666 0.83987720 0.27804968 0.89923657 0.16756292 0.29017556 0.45128035 0.65981529 0.29099490 0.43340590 0.32873802 0.29113662 0.05914417 0.45053954 0.38309920 0.30177412 0.45500397 0.99729234 0.76295954 0.68817646 0.23012456 0.77127475 0.32219773 0.25687532 0.23612200 0.94854853 0.40315300 0.29343190 0.10755350 0.42484027 0.71579757 0.70448568 0.43742938 0.75073619 0.35296853 0.36704438 0.05292551 0.69297019 0.26774592 0.07680205 0.32015651 0.26468481 0.33778846 0.46068279 0.12115799 0.47393415 0.27842791 0.04697501 0.36281887 0.74166690 0.08281651 0.89380556 0.29256503 0.06320597 0.89504524 0.61384296 0.06257839 0.14085951 0.33182687 0.08058356 0.05792756 0.73014377 0.05632005 0.96960588 0.43742808 0.07410204 0.14303012 0.59195810 0.08273466 0.43512583 0.12666845 0.03261544 0.37569775 0.88860133 0.07829493 0.65464133 0.18513074 0.07330374 0.59712546 0.80756845 0.07687191 0.96502359 0.34441582 0.15791385 0.00285835 0.66933343 0.15047612 0.44008700 0.18338290 0.13099063 0.45833368 0.81833662 0.16540377 0.86645520 0.08868807 0.00857761 0.50159053 0.90562263 0.43348094 0.08077800 0.18049111 0.18538930 0.11046864 0.83430603 0.17274834 0.71508959 0.41741875 0.01510953 0.53330875 0.54610198 0.02481015 0.15023402 0.05115768 0.99424269 0.10650697 0.89598337 0.01244065 0.77732746 0.17751913 0.17928797 0.80319115 0.83370248 0.15702277 0.52934454 0.01199867 0.34593863 0.97201913 0.46841832 0.36288233 0.05733450 0.39000831 0.38739204 0.38763457 0.48946611 0.00312350 0.33206166 0.39708121 0.99356139 0.69294038 0.66389036 0.20326610 0.69924822 0.34325893 0.23034647 0.78379566 0.64461113 0.25965542 0.75753945 0.33937544 0.29908446 0.25608704 0.93428001 0.36168199 0.27039246 0.04651093 0.41798780 0.13684786 0.93290568 0.40633806 0.39442634 0.11246144 0.42588739 0.80571511 0.70983536 0.41616634 0.82673656 0.31672027 0.38073180 0.66713882 0.65456160 0.42084481 0.66392551 0.32948877 0.38359388 0.02448382 0.63400079 0.26945228 0.08907620 0.37997159 0.25665196 0.02851721 0.71368955 0.30742460 0.12683828 0.30982790 0.30150628 0.38515596 0.50925444 0.13938888 0.41693469 0.42232669 0.11501523 0.79816451 0.11656329 0.03370676 0.81577688 0.07691944 0.97295614 0.52536361 0.94939789 0.40331183 0.39821889 0.90665664 0.43357217 0.14631842 0.16067149 0.21591939 0.18198763 0.84911256 0.20253619 0.06079376 0.12982630 0.16185852 0.07738445 0.89232301 0.16043557 0.65107835 0.46634121 0.01716951 0.53757895 0.56446414 0.06642912 0.80797701 0.43847486 0.02638777 0.55701879 0.59586490 0.00265355 0.06337705 0.07853890 0.00695858 0.00647910 0.89129389 0.00712324 0.22997653 0.08048307 0.01106920 0.13110714 0.95839519 0.00739418 0.76781689 0.11826265 0.19085368 0.78392030 0.89134032 0.16920965 0.73120432 0.18130670 0.14050891 0.73316665 0.82031023 0.12610598 0.61290928 0.00139509 0.32225868 0.45261064 0.99379645 0.32024348 position of ions in cartesian coordinates (Angst): 8.23063366 8.26688522 3.86723725 5.34432519 7.89165574 6.45299063 5.61567262 13.12627521 5.99674676 5.74421702 2.86183668 6.62914211 0.07392430 0.05374821 6.20298385 3.77141629 0.22917426 3.60184600 2.87231850 4.84885912 4.23618163 2.73937896 10.91910642 4.48111507 8.97009949 12.22070083 4.74873663 8.86768781 4.02543466 5.09690304 1.88458641 13.15630656 1.55559258 1.75074727 2.88409697 8.54882538 1.67403777 7.60065601 1.52463964 2.21763174 8.10044870 8.09095311 6.55024082 4.97732671 1.37119100 5.73992548 12.85720743 9.48109404 8.49959215 13.44460445 7.89764455 8.75236061 2.63863559 8.17620652 4.16840357 10.49620544 8.15908900 3.76158796 5.35405178 8.11880197 9.52829016 5.58103060 2.16899039 0.19549412 10.45685734 1.98843188 4.72822838 3.05543896 1.62583895 4.38128133 13.06214384 2.32502745 2.03312711 7.96796383 5.72303066 8.28882152 8.67289779 6.94296768 2.83279814 14.53808393 6.31109236 2.69909534 2.12392420 6.42434436 6.61817117 0.04659640 5.15308422 0.56839886 0.09313243 3.12283121 5.90068460 6.04022461 3.47272423 5.32340194 9.47303713 3.57631278 4.21790110 11.87854171 8.75308562 4.70108141 4.63522603 8.98602939 8.92434802 12.10466091 8.38766116 9.43990224 3.91231092 8.64822264 7.03385773 13.64657330 8.25168769 7.44962436 2.44369909 8.78252723 9.27754307 14.54018079 8.47179010 0.15930204 1.57181289 8.50861241 5.22945379 9.64638189 8.74852495 3.64597376 6.80372700 8.50924215 2.81704759 9.91001950 8.48322570 2.36987519 4.76463272 8.30418243 8.58169951 13.48473237 6.39514264 8.63431667 2.69032322 6.67403788 4.33311720 10.59373037 6.69288270 4.16148977 5.27808615 6.69614226 0.56789227 7.23368264 8.81128160 2.89758380 7.30536174 22.93772382 7.32580780 11.04908597 5.29286488 7.40564903 5.17307787 5.90813236 2.26720330 15.22951578 9.27251900 2.81748322 1.72683597 9.77132621 6.87296658 11.31094028 10.06087574 7.20844127 5.66712153 8.44202074 0.50818175 11.12605218 6.15815616 0.73744023 5.14030486 6.08775063 3.24338737 7.39653860 2.78663377 4.55063514 4.47032715 1.08042523 3.48372511 11.90790708 1.90477973 8.58216904 4.69730710 1.45373731 8.59407224 9.85561703 1.43930297 1.35250907 5.32767949 1.85342188 0.55621058 11.72289631 1.29536115 9.30999083 7.02317028 1.70434692 1.37335090 9.50424247 1.90289718 4.17800425 2.03373797 0.75015512 3.60738593 14.26702751 1.80078339 6.28575476 2.97238511 1.68598602 5.73349716 12.96599601 1.76805393 9.26599246 5.52980264 3.63201855 0.02744539 10.74654982 3.46095076 4.22564056 2.94432249 3.01278449 4.40084208 13.13888544 3.80428671 8.31955553 1.42394018 0.19728503 4.81618700 14.54031470 9.97006162 0.77561662 2.89789307 4.26395390 1.06070110 13.39528390 3.97321182 6.86616868 6.70190848 0.34751919 5.12073996 8.76799495 0.57063345 1.44252152 0.82136725 22.86758187 1.02266182 14.38555060 0.28613495 7.46376613 2.85017614 4.12362331 7.71210488 13.38559354 3.61152371 5.08267628 0.19264585 7.95658849 9.33316244 7.52073718 8.34629359 0.55051612 6.26181742 8.91001692 3.72200124 7.85867208 0.07184050 3.18839961 6.37537708 22.85191197 6.65349573 10.65915806 4.67512030 6.71406254 5.51122808 5.29796881 7.52587268 10.34961846 5.97207466 7.27376502 5.44887631 6.87894258 2.45890422 15.00042613 8.31868577 2.59626243 0.74676089 9.61371940 1.31398989 14.97836044 9.34577538 3.78721466 1.80563590 9.79540997 7.73633951 11.39683261 9.57182582 7.93818390 5.08513397 8.75683140 6.40575354 10.50937922 9.67943063 6.37489988 5.29013990 8.82265924 0.23508948 10.17926308 6.19740244 0.85529453 6.10067186 5.90299508 0.27381740 11.45871394 7.07076580 1.21787960 4.97447283 6.93464444 3.69820205 8.17638559 3.20594424 4.00333601 6.78070840 2.64535029 7.66383994 1.87149356 0.77525548 7.83295092 1.23498776 22.37799122 5.04445207 15.24315276 9.27617209 3.82363008 14.55691635 9.97215991 1.40492459 2.57967717 4.96614597 1.74741429 13.63301162 4.65833237 0.58373135 2.08443914 3.72274596 0.74303233 14.32678132 3.69001811 6.25154363 7.48738793 0.39489873 5.16174169 9.06281045 1.52786976 7.75805789 7.03997696 0.60691871 5.34839973 9.56696849 0.06103165 0.60853566 1.26098916 0.16004734 0.06221122 14.31025818 0.16383452 2.20819555 1.29220398 0.25459160 1.25886847 15.38760981 0.17006614 7.37244725 1.89877780 4.38963464 7.52706945 14.31100364 3.89182195 7.02089958 2.91098785 3.23170493 7.03974153 13.17057293 2.90043754 5.88505071 0.02239901 7.41194964 4.34589042 15.95599828 7.36560004 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 149091 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 149134 maximum and minimum number of plane-waves per node : 149134 149091 maximum number of plane-waves: 149134 maximum index in each direction: IXMAX= 20 IYMAX= 34 IZMAX= 49 IXMIN= -21 IYMIN= -34 IZMIN= -49 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 200 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 315533. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 46572. kBytes fftplans : 31411. kBytes grid : 153646. kBytes one-center: 1054. kBytes wavefun : 52850. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 41 NGY = 69 NGZ = 99 (NGX =168 NGY =280 NGZ =400) gives a total of 280071 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 6249 Maximum index for augmentation-charges 2045 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.116 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) : 0.6055032E+04 (-0.2747885E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -119639.20799241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1776.12119031 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.03592980 eigenvalues EBANDS = -1547.90625450 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6055.03218081 eV energy without entropy = 6055.06811061 energy(sigma->0) = 6055.05014571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5800323E+04 (-0.5635222E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -119639.20799241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1776.12119031 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7348.26560709 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.70875802 eV energy without entropy = 254.70875802 energy(sigma->0) = 254.70875802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9767469E+03 (-0.9732991E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -119639.20799241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1776.12119031 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8325.01254628 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -722.03818117 eV energy without entropy = -722.03818117 energy(sigma->0) = -722.03818117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2682589E+02 (-0.2673440E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -119639.20799241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1776.12119031 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8351.83843582 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -748.86407071 eV energy without entropy = -748.86407071 energy(sigma->0) = -748.86407071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1138039E+01 (-0.1137463E+01) number of electron 559.9999984 magnetization augmentation part 42.3156134 magnetization Broyden mixing: rms(total) = 0.12513E+02 rms(broyden)= 0.12512E+02 rms(prec ) = 0.12673E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -119639.20799241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1776.12119031 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8352.97647487 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -750.00210976 eV energy without entropy = -750.00210976 energy(sigma->0) = -750.00210976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7804550E+02 (-0.3525347E+02) number of electron 559.9999987 magnetization augmentation part 34.8676092 magnetization Broyden mixing: rms(total) = 0.74002E+01 rms(broyden)= 0.74001E+01 rms(prec ) = 0.74153E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6541 1.6541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -120575.22661215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1836.58730448 PAW double counting = 40979.99595361 -40619.80442737 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7377.21519776 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.95660777 eV energy without entropy = -671.95660777 energy(sigma->0) = -671.95660777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4988926E+00 (-0.2045462E+01) number of electron 559.9999987 magnetization augmentation part 34.6902174 magnetization Broyden mixing: rms(total) = 0.12530E+01 rms(broyden)= 0.12530E+01 rms(prec ) = 0.12704E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 1.0988 1.7377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -120830.13570343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1848.68088086 PAW double counting = 59289.47430629 -58930.71940161 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7132.46416868 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.45771517 eV energy without entropy = -671.45771517 energy(sigma->0) = -671.45771517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1806924E+00 (-0.1138832E+00) number of electron 559.9999987 magnetization augmentation part 34.8219512 magnetization Broyden mixing: rms(total) = 0.39836E+00 rms(broyden)= 0.39836E+00 rms(prec ) = 0.41566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 1.0330 1.6440 1.9180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -120903.09483441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.63654921 PAW double counting = 62404.73465903 -62046.99864835 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7060.26111963 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.27702274 eV energy without entropy = -671.27702274 energy(sigma->0) = -671.27702274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5075623E-01 (-0.2554441E-01) number of electron 559.9999987 magnetization augmentation part 34.8044427 magnetization Broyden mixing: rms(total) = 0.12112E+00 rms(broyden)= 0.12112E+00 rms(prec ) = 0.13645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5381 2.2385 1.7619 1.0598 1.0921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -120992.45825291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1853.30646607 PAW double counting = 63373.78431456 -63016.75917542 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6972.80599022 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.22626651 eV energy without entropy = -671.22626651 energy(sigma->0) = -671.22626651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2140864E-01 (-0.5933111E-02) number of electron 559.9999987 magnetization augmentation part 34.7809773 magnetization Broyden mixing: rms(total) = 0.52226E-01 rms(broyden)= 0.52225E-01 rms(prec ) = 0.66088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5116 2.2255 2.0200 1.2875 0.9178 1.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121040.78914217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.31307477 PAW double counting = 63630.69961774 -63273.79241234 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6925.34236728 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.20485787 eV energy without entropy = -671.20485787 energy(sigma->0) = -671.20485787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9081264E-02 (-0.2019252E-02) number of electron 559.9999987 magnetization augmentation part 34.7810976 magnetization Broyden mixing: rms(total) = 0.29473E-01 rms(broyden)= 0.29473E-01 rms(prec ) = 0.41918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5334 2.3017 2.3017 1.3957 1.0440 1.0788 1.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121069.12913580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.59457320 PAW double counting = 63630.19825913 -63273.22691834 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6897.33892620 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.19577661 eV energy without entropy = -671.19577661 energy(sigma->0) = -671.19577661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5570652E-02 (-0.7496240E-03) number of electron 559.9999987 magnetization augmentation part 34.7814842 magnetization Broyden mixing: rms(total) = 0.13222E-01 rms(broyden)= 0.13222E-01 rms(prec ) = 0.24802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5663 2.5698 2.5698 1.6418 1.1245 0.9867 1.0359 1.0359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121095.00794153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.78367355 PAW double counting = 63606.12014136 -63249.10463012 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6871.68782062 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.19020596 eV energy without entropy = -671.19020596 energy(sigma->0) = -671.19020596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1143107E-02 (-0.5007195E-03) number of electron 559.9999987 magnetization augmentation part 34.7835215 magnetization Broyden mixing: rms(total) = 0.94600E-02 rms(broyden)= 0.94598E-02 rms(prec ) = 0.16288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6131 3.1385 2.4961 1.8711 1.2733 0.9257 1.0472 1.0766 1.0766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121118.39268657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.88802106 PAW double counting = 63594.82297149 -63237.77890711 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6848.43483312 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.18906285 eV energy without entropy = -671.18906285 energy(sigma->0) = -671.18906285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2669275E-02 (-0.4071510E-03) number of electron 559.9999987 magnetization augmentation part 34.7841822 magnetization Broyden mixing: rms(total) = 0.55905E-02 rms(broyden)= 0.55902E-02 rms(prec ) = 0.88926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7069 3.8271 2.5492 2.1886 1.5716 1.0964 0.9462 1.0187 1.0822 1.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121139.46015283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.96048808 PAW double counting = 63601.31526194 -63244.27932466 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6827.43437606 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.19173212 eV energy without entropy = -671.19173212 energy(sigma->0) = -671.19173212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2842197E-02 (-0.1585410E-03) number of electron 559.9999987 magnetization augmentation part 34.7839048 magnetization Broyden mixing: rms(total) = 0.48565E-02 rms(broyden)= 0.48563E-02 rms(prec ) = 0.61624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6931 4.3940 2.5496 2.0105 1.8347 1.0815 1.0815 1.1990 1.0597 0.8605 0.8605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121151.16608229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.98099398 PAW double counting = 63595.86353581 -63238.84919151 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6815.73020170 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.19457432 eV energy without entropy = -671.19457432 energy(sigma->0) = -671.19457432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9893897E-03 (-0.2335983E-04) number of electron 559.9999987 magnetization augmentation part 34.7846192 magnetization Broyden mixing: rms(total) = 0.32006E-02 rms(broyden)= 0.32005E-02 rms(prec ) = 0.42464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7255 4.8362 2.5674 2.0723 2.0723 1.2891 0.9394 1.0431 1.0399 1.0399 1.0407 1.0407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121155.26928896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.98376592 PAW double counting = 63587.40793883 -63230.40037811 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6811.62397281 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.19556371 eV energy without entropy = -671.19556371 energy(sigma->0) = -671.19556371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8251941E-03 (-0.7798940E-05) number of electron 559.9999987 magnetization augmentation part 34.7845756 magnetization Broyden mixing: rms(total) = 0.15186E-02 rms(broyden)= 0.15186E-02 rms(prec ) = 0.25257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7968 5.5517 2.7893 2.2430 2.2430 1.4426 1.1173 0.9354 0.9354 1.1342 1.1342 1.0175 1.0175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121158.21303652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.98445651 PAW double counting = 63584.26710607 -63227.26818076 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6808.67310560 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.19638890 eV energy without entropy = -671.19638890 energy(sigma->0) = -671.19638890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6498761E-03 (-0.4193103E-05) number of electron 559.9999987 magnetization augmentation part 34.7848860 magnetization Broyden mixing: rms(total) = 0.91587E-03 rms(broyden)= 0.91586E-03 rms(prec ) = 0.16423E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8186 5.9319 3.0349 2.4784 2.1357 1.7392 1.0187 1.0187 1.0997 1.0997 1.0977 1.0977 0.9447 0.9447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121160.63731438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.98205157 PAW double counting = 63584.16151536 -63227.16800759 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6806.24165515 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.19703878 eV energy without entropy = -671.19703878 energy(sigma->0) = -671.19703878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4185605E-03 (-0.2733692E-05) number of electron 559.9999987 magnetization augmentation part 34.7849636 magnetization Broyden mixing: rms(total) = 0.60719E-03 rms(broyden)= 0.60716E-03 rms(prec ) = 0.11071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8317 6.3021 3.3833 2.4678 2.2107 1.7993 1.0207 1.0207 1.1802 1.1802 1.1002 1.0475 1.0475 0.9308 0.9532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121162.02701693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.98377590 PAW double counting = 63585.69246743 -63228.70015792 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6804.85289722 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.19745734 eV energy without entropy = -671.19745734 energy(sigma->0) = -671.19745734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2842838E-03 (-0.8235672E-06) number of electron 559.9999987 magnetization augmentation part 34.7848601 magnetization Broyden mixing: rms(total) = 0.44787E-03 rms(broyden)= 0.44786E-03 rms(prec ) = 0.77318E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8823 6.5369 3.7380 2.5964 2.4502 2.0110 1.4121 1.0171 1.0171 1.1180 1.1180 1.1636 1.1636 1.0113 0.9403 0.9403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121162.89094894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.98496687 PAW double counting = 63586.10348803 -63229.11035888 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6803.99126011 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.19774162 eV energy without entropy = -671.19774162 energy(sigma->0) = -671.19774162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3336409E-03 (-0.1266100E-05) number of electron 559.9999987 magnetization augmentation part 34.7847809 magnetization Broyden mixing: rms(total) = 0.28829E-03 rms(broyden)= 0.28828E-03 rms(prec ) = 0.43365E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9263 6.9201 4.5484 2.5513 2.5513 2.0346 1.6904 1.2248 1.2248 1.0247 1.0247 1.0795 1.0795 1.0021 1.0021 0.9312 0.9312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121163.63513887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.98684951 PAW double counting = 63586.74637305 -63229.75036786 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6803.25216249 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.19807527 eV energy without entropy = -671.19807527 energy(sigma->0) = -671.19807527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1280632E-03 (-0.1572595E-06) number of electron 559.9999987 magnetization augmentation part 34.7847366 magnetization Broyden mixing: rms(total) = 0.18005E-03 rms(broyden)= 0.18004E-03 rms(prec ) = 0.27224E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9617 7.1276 5.1673 2.9233 2.6230 1.9529 1.9529 1.0240 1.0240 1.2577 1.2577 1.1421 1.1421 1.0131 1.0131 0.9457 0.9457 0.8372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121163.90401994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.98656985 PAW double counting = 63586.20671104 -63229.21076568 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6802.98307000 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.19820333 eV energy without entropy = -671.19820333 energy(sigma->0) = -671.19820333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1211140E-03 (-0.2040124E-06) number of electron 559.9999987 magnetization augmentation part 34.7847394 magnetization Broyden mixing: rms(total) = 0.13353E-03 rms(broyden)= 0.13353E-03 rms(prec ) = 0.17519E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0156 7.5867 5.8943 3.0225 2.4476 2.2194 2.2194 1.4044 1.0219 1.0219 1.1921 1.1921 1.0896 1.0896 1.0009 1.0009 0.9992 0.9992 0.8785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121164.01962007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.98645548 PAW double counting = 63585.76839815 -63228.77209351 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6802.86783591 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.19832444 eV energy without entropy = -671.19832444 energy(sigma->0) = -671.19832444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.5555279E-04 (-0.5353376E-07) number of electron 559.9999987 magnetization augmentation part 34.7847420 magnetization Broyden mixing: rms(total) = 0.68041E-04 rms(broyden)= 0.68039E-04 rms(prec ) = 0.93394E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0691 8.0100 6.3800 3.5316 2.7007 2.3623 2.1665 1.6882 1.2283 1.2283 1.0280 1.0280 1.1405 1.1405 0.9926 0.9926 1.0134 0.9409 0.8702 0.8702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121164.07283262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.98623451 PAW double counting = 63585.74176109 -63228.74595592 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6802.81395847 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.19838000 eV energy without entropy = -671.19838000 energy(sigma->0) = -671.19838000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3376746E-04 (-0.9949045E-08) number of electron 559.9999987 magnetization augmentation part 34.7847282 magnetization Broyden mixing: rms(total) = 0.50996E-04 rms(broyden)= 0.50993E-04 rms(prec ) = 0.59922E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0835 8.6402 6.5523 3.7743 2.6555 2.5148 2.0936 1.7951 1.0292 1.0292 1.1730 1.1730 1.2641 1.2641 1.0530 1.0530 1.0553 0.9029 0.9029 0.9113 0.8333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121164.10000433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.98611437 PAW double counting = 63585.78356915 -63228.78789774 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6802.78656662 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.19841376 eV energy without entropy = -671.19841376 energy(sigma->0) = -671.19841376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.7632239E-05 ( 0.5425990E-07) number of electron 559.9999987 magnetization augmentation part 34.7847282 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 88822.55511612 -Hartree energ DENC = -121164.10792831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.98603430 PAW double counting = 63585.84338946 -63228.84771210 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6802.77857614 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.19842140 eV energy without entropy = -671.19842140 energy(sigma->0) = -671.19842140 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the 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208 -6.1615 2.00000 209 -6.1494 2.00000 210 -6.0977 2.00000 211 -6.0730 2.00000 212 -6.0188 2.00000 213 -6.0044 2.00000 214 -5.9943 2.00000 215 -5.9702 2.00000 216 -5.9580 2.00000 217 -5.9174 2.00000 218 -5.8914 2.00000 219 -5.7634 2.00000 220 -5.7457 2.00000 221 -5.7143 2.00000 222 -5.6880 2.00000 223 -5.6650 2.00000 224 -5.6617 2.00000 225 -5.6473 2.00000 226 -5.6234 2.00000 227 -5.6033 2.00000 228 -5.5842 2.00000 229 -5.5403 2.00000 230 -5.5162 2.00000 231 -5.4729 2.00000 232 -5.4554 2.00000 233 -5.4052 2.00000 234 -5.3174 2.00000 235 -5.2798 2.00000 236 -5.2364 2.00000 237 -5.1986 2.00000 238 -5.1795 2.00000 239 -5.1628 2.00000 240 -5.1320 2.00000 241 -5.1163 2.00000 242 -5.0570 2.00000 243 -4.9545 2.00000 244 -4.9514 2.00000 245 -4.9106 2.00000 246 -4.8792 2.00000 247 -4.8409 2.00000 248 -4.7694 2.00000 249 -4.7549 2.00000 250 -4.7451 2.00000 251 -4.7122 2.00000 252 -4.6774 2.00000 253 -4.6512 2.00000 254 -4.6156 2.00000 255 -4.5962 2.00000 256 -4.5719 2.00000 257 -4.5576 2.00000 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1.55559 -0.022751 -0.008441 0.007771 1.75075 2.88410 8.54883 -0.007124 0.013822 -0.005090 1.67404 7.60066 1.52464 -0.003640 -0.011604 0.018499 2.21763 8.10045 8.09095 0.004166 0.003372 -0.001322 6.55024 4.97733 1.37119 0.011878 0.004078 0.005747 5.73993 12.85721 9.48109 0.011776 -0.001321 -0.005244 8.49959 13.44460 7.89764 0.027952 -0.005114 -0.017821 8.75236 2.63864 8.17621 0.036325 0.040723 -0.018224 4.16840 10.49621 8.15909 -0.023891 -0.018860 -0.006877 3.76159 5.35405 8.11880 0.001894 0.003394 -0.016354 9.52829 5.58103 2.16899 0.003472 -0.003303 0.018453 0.19549 10.45686 1.98843 0.029769 -0.022486 0.018092 4.72823 3.05544 1.62584 0.009371 0.014221 -0.019304 4.38128 13.06214 2.32503 0.000158 -0.001516 0.023286 2.03313 7.96796 5.72303 0.002385 -0.008288 0.000206 8.28882 8.67290 6.94297 0.001716 0.002621 0.004531 2.83280 14.53808 6.31109 0.001602 0.012468 -0.000823 2.69910 2.12392 6.42434 0.004111 -0.002451 -0.004920 6.61817 0.04660 5.15308 -0.011614 -0.003312 -0.004328 0.56840 0.09313 3.12283 0.000741 0.003197 0.000363 5.90068 6.04022 3.47272 -0.004790 0.004013 0.005134 5.32340 9.47304 3.57631 -0.001160 0.000010 0.003641 4.21790 11.87854 8.75309 0.010566 0.017552 0.021610 4.70108 4.63523 8.98603 -0.010776 0.002053 -0.000001 8.92435 12.10466 8.38766 0.000389 -0.008588 -0.007586 9.43990 3.91231 8.64822 0.004919 -0.009414 0.000065 7.03386 13.64657 8.25169 -0.016394 -0.012951 0.001325 7.44962 2.44370 8.78253 -0.032528 -0.027680 0.020101 9.27754 14.54018 8.47179 0.006917 -0.014773 0.015181 0.15930 1.57181 8.50861 0.015542 0.015285 0.009115 5.22945 9.64638 8.74852 -0.023418 -0.002389 0.010971 3.64597 6.80373 8.50924 -0.015146 0.020729 0.003712 2.81705 9.91002 8.48323 0.046547 0.000609 0.008030 2.36988 4.76463 8.30418 -0.015121 -0.010906 0.011230 8.58170 13.48473 6.39514 -0.005142 0.013805 -0.028149 8.63432 2.69032 6.67404 0.003953 0.004664 0.016360 4.33312 10.59373 6.69288 -0.006208 -0.007161 -0.025482 4.16149 5.27809 6.69614 0.039353 0.007032 -0.044090 0.56789 7.23368 8.81128 -0.002343 0.019687 -0.022924 2.89758 7.30536 22.93772 -0.009114 -0.038277 -0.012992 7.32581 11.04909 5.29286 0.009130 -0.008150 0.000013 7.40565 5.17308 5.90813 -0.000366 0.014135 0.025020 2.26720 15.22952 9.27252 -0.031971 -0.015542 -0.008605 2.81748 1.72684 9.77133 0.019488 0.008831 -0.000357 6.87297 11.31094 10.06088 0.019621 0.008824 -0.012554 7.20844 5.66712 8.44202 0.017110 0.026918 0.019022 0.50818 11.12605 6.15816 0.009734 0.033778 0.017284 0.73744 5.14030 6.08775 0.009392 -0.007333 0.006586 3.24339 7.39654 2.78663 0.002882 0.020940 0.018877 4.55064 4.47033 1.08043 0.009752 0.006384 0.022640 3.48373 11.90791 1.90478 -0.008229 -0.006298 0.002947 8.58217 4.69731 1.45374 0.002773 0.006545 -0.013688 8.59407 9.85562 1.43930 -0.027112 -0.021128 -0.003840 1.35251 5.32768 1.85342 -0.017948 -0.009126 0.018129 0.55621 11.72290 1.29536 0.016078 0.039177 0.003123 9.30999 7.02317 1.70435 0.007448 0.023319 -0.007297 1.37335 9.50424 1.90290 0.004690 -0.016611 0.013236 4.17800 2.03374 0.75016 0.002598 -0.017207 0.005359 3.60739 14.26703 1.80078 -0.008368 -0.001293 -0.004848 6.28575 2.97239 1.68599 -0.023693 -0.006168 -0.020628 5.73350 12.96600 1.76805 -0.004582 0.013725 -0.003634 9.26599 5.52980 3.63202 -0.005502 0.002660 -0.042105 0.02745 10.74655 3.46095 -0.014542 -0.030796 0.016685 4.22564 2.94432 3.01278 -0.004613 -0.006822 -0.047330 4.40084 13.13889 3.80429 -0.021869 -0.026393 0.007926 8.31956 1.42394 0.19729 -0.016517 0.005615 -0.014909 4.81619 14.54031 9.97006 0.005870 -0.026403 0.006239 0.77562 2.89789 4.26395 -0.029402 0.004238 -0.001300 1.06070 13.39528 3.97321 -0.005136 0.000032 -0.062141 6.86617 6.70191 0.34752 0.012292 -0.003515 0.018907 5.12074 8.76799 0.57063 -0.012816 -0.007043 -0.004716 1.44252 0.82137 22.86758 -0.003365 0.001185 -0.030279 1.02266 14.38555 0.28613 -0.025239 -0.019725 -0.000336 7.46377 2.85018 4.12362 -0.010669 -0.013448 0.003593 7.71210 13.38559 3.61152 -0.003711 0.039078 0.016697 5.08268 0.19265 7.95659 -0.014683 0.016737 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-0.003424 -0.008828 1.21788 4.97447 6.93464 0.002529 0.004094 0.004550 3.69820 8.17639 3.20594 -0.010724 -0.001325 -0.000435 4.00334 6.78071 2.64535 -0.003827 -0.003009 -0.011936 7.66384 1.87149 0.77526 -0.000192 -0.004830 0.001839 7.83295 1.23499 22.37799 0.023612 0.015457 0.011659 5.04445 15.24315 9.27617 -0.003403 -0.000905 -0.002916 3.82363 14.55692 9.97216 -0.007099 0.001570 -0.003647 1.40492 2.57968 4.96615 0.009940 -0.005153 0.009322 1.74741 13.63301 4.65833 0.018048 0.016420 0.021672 0.58373 2.08444 3.72275 -0.000403 -0.003860 -0.003487 0.74303 14.32678 3.69002 0.001526 0.005864 0.018512 6.25154 7.48739 0.39490 0.005787 -0.005252 0.007304 5.16174 9.06281 1.52787 0.007910 0.001534 -0.002945 7.75806 7.03998 0.60692 -0.006744 -0.001346 -0.000729 5.34840 9.56697 0.06103 -0.005295 0.012583 0.004068 0.60854 1.26099 0.16005 0.003158 0.001021 0.001514 0.06221 14.31026 0.16383 0.009254 -0.000417 -0.004401 2.20820 1.29220 0.25459 0.006350 0.011903 0.007525 1.25887 15.38761 0.17007 0.000411 -0.005733 0.005853 7.37245 1.89878 4.38963 -0.003033 0.010199 0.000403 7.52707 14.31100 3.89182 0.003765 -0.023546 -0.005084 7.02090 2.91099 3.23170 0.001755 0.005727 -0.002969 7.03974 13.17057 2.90044 -0.013648 -0.003918 -0.010692 5.88505 0.02240 7.41195 0.006295 0.002750 -0.009199 4.34589 15.95600 7.36560 -0.008457 0.002332 -0.008923 ----------------------------------------------------------------------------------- total drift: 0.012778 0.005095 -0.001386 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7491127779 eV energy without entropy= -680.7491127779 energy(sigma->0) = -680.74911278 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2661502E-02 (-0.7296510E-01) number of electron 559.9999988 magnetization augmentation part 34.7815134 magnetization free energy = -0.671195752261E+03 energy without entropy= -0.671195752261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1682481E-02 (-0.2191174E-02) number of electron 559.9999988 magnetization augmentation part 34.7829720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 1.1348 free energy = -0.671197434742E+03 energy without entropy= -0.671197434742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2973799E-03 (-0.8468653E-04) number of electron 559.9999988 magnetization augmentation part 34.7822532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4919 1.0475 1.9362 free energy = -0.671197137362E+03 energy without entropy= -0.671197137362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6357378E-04 (-0.3919538E-04) number of electron 559.9999988 magnetization augmentation part 34.7818312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4538 2.3286 1.0164 1.0164 free energy = -0.671197073788E+03 energy without entropy= -0.671197073788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3953573E-05 (-0.8090290E-05) number of electron 559.9999988 magnetization augmentation part 34.7818312 magnetization free energy = -0.671197069835E+03 energy without entropy= -0.671197069835E+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 -39.0811 2 -39.1662 3 -38.4717 4 -38.8634 5 -38.4822 6 -38.6851 7 -38.8108 8 -38.6535 9 -42.9569 10 -42.7345 11 -43.0971 12 -43.4540 13 -43.6808 14 -43.5797 15 -43.4123 16 -43.3751 17 -98.3515 18 -98.3472 19 -98.3208 20 -98.6433 21 -98.9643 22 -98.3441 23 -98.0061 24 -97.8074 25 -97.5508 26 -96.9982 27 -96.8312 28 -97.4607 29 -96.8376 30 -96.5813 31 -97.6515 32 -97.2152 33 -78.1530 34 -78.0184 35 -77.8671 36 -78.1125 37 -78.2223 38 -77.7239 39 -77.6688 40 -77.9724 41 -77.6717 42 -78.4145 43 -78.1351 44 -78.5866 45 -78.0352 46 -78.0967 47 -77.7023 48 -78.0525 49 -79.5618 50 -79.6203 51 -78.9573 52 -78.5726 53 -78.7533 54 -79.2000 55 -78.7963 56 -78.3224 57 -78.7357 58 -78.9936 59 -79.5130 60 -77.7342 61 -77.4965 62 -78.6408 63 -77.5038 64 -78.4229 65 -78.0435 66 -78.6624 67 -78.1249 68 -77.4184 69 -77.4893 70 -77.9373 71 -77.4060 72 -78.5816 73 -78.0376 74 -77.5451 75 -77.3727 76 -77.8650 77 -78.9666 78 -78.6910 79 -79.1909 80 -79.1305 81 -79.5263 82 -77.8860 83 -78.4584 84 -78.5176 85 -78.6325 86 -78.8296 87 -42.5274 88 -43.2220 89 -42.6831 90 -43.3852 91 -42.3819 92 -42.3925 93 -42.2984 94 -41.4902 95 -41.9423 96 -41.9062 97 -42.1119 98 -43.1200 99 -42.0767 100 -41.9649 101 -41.8738 102 -41.6956 103 -42.3200 104 -42.5803 105 -41.8782 106 -42.4799 107 -42.7356 108 -43.0259 109 -41.4853 110 -42.0414 111 -41.9140 112 -42.3398 113 -42.1675 114 -42.4127 115 -41.9332 116 -41.9300 117 -42.3234 118 -42.4374 119 -42.6026 120 -43.3020 121 -41.2718 122 -42.5677 123 -41.5416 124 -40.7569 125 -41.9636 126 -42.2431 127 -41.7277 128 -41.5890 129 -42.3805 130 -42.2990 E-fermi : -3.4958 XC(G=0): -4.1793 alpha+bet : -3.3226 Fermi energy: -3.4957781065 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8899 2.00000 2 -31.8142 2.00000 3 -31.5894 2.00000 4 -31.5449 2.00000 5 -31.3980 2.00000 6 -31.3878 2.00000 7 -31.2241 2.00000 8 -31.2208 2.00000 9 -27.3980 2.00000 10 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0.618E+01 0.844E+02 0.200E+02 -.687E+01 -.918E+02 -.179E+02 0.660E+00 0.738E+01 -.213E+01 0.327E-03 0.709E-03 0.412E-03 0.109E+02 -.848E+02 0.400E+02 -.123E+02 0.926E+02 -.377E+02 0.142E+01 -.765E+01 -.235E+01 0.275E-03 0.122E-03 0.584E-03 0.186E+02 0.160E+02 0.109E+03 -.219E+02 -.155E+02 -.116E+03 0.331E+01 -.532E+00 0.667E+01 0.142E-03 0.544E-03 0.675E-03 0.248E+02 0.238E+01 0.131E+03 -.297E+02 -.404E+01 -.137E+03 0.486E+01 0.169E+01 0.527E+01 -.266E-03 0.960E-04 0.473E-03 -.593E+02 0.971E+01 -.386E+02 0.658E+02 -.110E+02 0.343E+02 -.660E+01 0.131E+01 0.430E+01 -.293E-03 0.600E-03 -.749E-03 0.529E+02 0.166E+02 -.253E+02 -.589E+02 -.188E+02 0.207E+02 0.597E+01 0.223E+01 0.463E+01 -.670E-03 0.624E-03 -.576E-03 ----------------------------------------------------------------------------------------------- 0.517E+02 -.453E+01 0.144E+02 -.568E-12 0.281E-12 -.102E-11 -.517E+02 0.452E+01 -.145E+02 -.249E-01 0.142E-01 0.114E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23063 8.26678 3.86766 -0.002428 -0.001037 0.006250 5.34460 7.89159 6.45278 0.006707 0.000383 -0.004334 5.61585 13.12646 5.99678 0.003450 0.002776 0.004458 5.74459 2.86223 6.62960 0.007884 0.002858 0.011168 0.07403 0.05365 6.20243 -0.000100 0.000583 -0.008506 3.77080 0.22956 3.60216 -0.011352 0.008580 0.003052 2.87237 4.84847 4.23622 0.003916 -0.010791 -0.001650 2.73975 10.91876 4.48124 0.006034 -0.006021 0.001826 8.96980 12.22085 4.74902 -0.005749 0.005501 -0.002132 8.86756 4.02549 5.09690 -0.006386 0.001545 0.001025 1.88349 13.15590 1.55597 -0.002674 0.005829 0.014139 1.75040 2.88476 8.54858 0.011419 -0.006903 0.004599 1.67386 7.60010 1.52553 0.000559 -0.018923 0.006205 2.21783 8.10061 8.09089 -0.001670 0.008173 -0.004484 6.55081 4.97752 1.37147 0.013259 0.000522 0.004542 5.74049 12.85714 9.48084 0.010992 -0.005867 -0.003048 8.50094 13.44436 7.89678 -0.069342 -0.007776 0.010447 8.75411 2.64060 8.17533 -0.195018 -0.108572 0.119462 4.16725 10.49530 8.15876 0.100163 0.105857 -0.010940 3.76168 5.35422 8.11801 -0.004555 0.014989 -0.038754 9.52846 5.58087 2.16988 -0.033329 0.039752 -0.118244 0.19693 10.45577 1.98930 -0.104037 0.037735 -0.070139 4.72868 3.05613 1.62491 -0.026371 -0.049017 -0.037111 4.38129 13.06207 2.32615 -0.040043 -0.005545 -0.049928 2.03324 7.96756 5.72304 0.001455 -0.006913 0.001150 8.28890 8.67302 6.94319 0.002517 0.006071 0.001448 2.83288 14.53869 6.31105 -0.002914 0.008727 -0.007247 2.69929 2.12381 6.42411 0.000908 0.000150 -0.008310 6.61761 0.04644 5.15288 -0.012896 -0.000772 0.000178 0.56843 0.09329 3.12285 0.000353 0.010399 0.000763 5.90045 6.04042 3.47297 -0.002836 0.001857 0.007765 5.32335 9.47304 3.57649 0.001793 0.001201 0.003464 4.21841 11.87939 8.75413 -0.006719 -0.057808 -0.025188 4.70056 4.63533 8.98603 -0.012415 0.011060 -0.015112 8.92437 12.10425 8.38730 0.009413 -0.001674 -0.021531 9.44014 3.91186 8.64823 0.029969 0.062878 0.014009 7.03307 13.64595 8.25175 0.062174 -0.012000 -0.028908 7.44806 2.44236 8.78350 0.152025 0.022008 -0.069297 9.27788 14.53947 8.47252 0.011198 -0.010657 0.000586 0.16005 1.57255 8.50905 0.016474 0.030436 -0.004716 5.22832 9.64627 8.74905 -0.009066 -0.010415 0.002992 3.64524 6.80473 8.50942 -0.005110 -0.030053 -0.018716 2.81929 9.91005 8.48361 -0.065315 -0.040372 0.017672 2.36915 4.76411 8.30472 0.024362 0.018889 -0.012926 8.58145 13.48540 6.39378 0.004866 0.015285 -0.003400 8.63451 2.69055 6.67483 0.009895 0.022097 -0.039194 4.33282 10.59338 6.69165 -0.015874 -0.010830 0.020804 4.16339 5.27843 6.69402 0.003626 0.012776 0.039288 0.56778 7.23463 8.81018 0.039905 -0.067784 0.012574 2.89714 7.30352 22.93710 0.005440 0.092247 0.014704 7.32625 11.04869 5.29287 0.008421 -0.007975 0.002170 7.40563 5.17376 5.90934 -0.000914 0.001630 -0.038602 2.26566 15.22877 9.27210 0.075353 0.018609 -0.019037 2.81842 1.72726 9.77131 -0.046126 -0.038023 -0.013790 6.87391 11.31137 10.06027 -0.029487 -0.021323 0.002814 7.20927 5.66842 8.44294 -0.007969 -0.006523 0.042512 0.50865 11.12768 6.15899 0.004751 -0.074221 -0.043646 0.73789 5.13995 6.08807 -0.001137 0.009990 -0.013541 3.24353 7.39755 2.78754 -0.010227 -0.051421 -0.016740 4.55111 4.47064 1.08152 0.001816 0.036161 -0.003931 3.48333 11.90760 1.90492 0.007645 0.006009 0.012569 8.58230 4.69762 1.45308 0.010481 0.013353 0.000079 8.59276 9.85460 1.43912 0.092730 0.033773 0.041067 1.35164 5.32724 1.85430 0.024347 -0.014469 0.013126 0.55699 11.72479 1.29551 -0.019149 -0.083234 0.055842 9.31035 7.02430 1.70399 0.015834 -0.020740 0.011892 1.37358 9.50344 1.90354 0.024478 -0.015552 0.011294 4.17813 2.03291 0.75041 0.009033 0.009104 -0.003230 3.60698 14.26697 1.80055 0.003927 -0.016916 0.016421 6.28461 2.97209 1.68499 0.023067 -0.000539 -0.017786 5.73328 12.96666 1.76788 -0.005332 0.012438 0.016767 9.26573 5.52993 3.62999 -0.027125 -0.007543 0.081484 0.02674 10.74506 3.46176 -0.000226 -0.026688 0.009011 4.22542 2.94399 3.01050 -0.018251 -0.000814 0.005372 4.39979 13.13761 3.80467 -0.012481 -0.018576 0.038225 8.31876 1.42421 0.19657 0.048433 0.021436 0.070978 4.81647 14.53904 9.97036 -0.024166 0.015203 -0.019319 0.77420 2.89810 4.26389 0.016507 -0.019558 0.043616 1.06045 13.39529 3.97021 0.100273 0.010843 0.056872 6.86676 6.70174 0.34843 -0.034220 -0.009206 0.005209 5.12012 8.76766 0.57041 -0.003808 0.023093 -0.009316 1.44236 0.82142 22.86612 0.036266 0.031996 0.002872 1.02144 14.38460 0.28612 0.067724 0.022382 0.007779 7.46325 2.84953 4.12380 -0.004467 0.042967 -0.011842 7.71193 13.38748 3.61233 -0.017154 -0.118733 -0.065624 5.08197 0.19345 7.95732 0.019245 -0.006560 -0.041656 9.33352 7.52086 8.34670 -0.034299 0.015350 -0.014412 0.55076 6.26138 8.91014 0.005929 0.062844 -0.005111 3.72207 7.85861 0.07167 -0.041834 -0.029748 -0.010781 3.18853 6.37579 22.85279 0.030861 -0.087708 0.007387 6.65337 10.65918 4.67548 -0.002499 -0.000572 0.006627 6.71402 5.51115 5.29789 0.011554 -0.006839 0.016156 7.52562 10.34939 5.97258 -0.005037 -0.002313 0.007920 7.27388 5.44885 6.87903 -0.005193 0.015248 0.036511 2.45859 15.00016 8.31828 -0.011904 -0.005510 -0.001473 2.59606 0.74603 9.61328 0.008534 0.029857 -0.001435 1.31463 14.97861 9.34549 -0.079712 -0.020182 0.001398 3.78722 1.80586 9.79547 0.045917 0.005426 0.001650 7.73639 11.39660 9.57186 0.035163 -0.001824 -0.019475 7.93860 5.08476 8.75690 -0.008469 0.006599 -0.002543 6.40582 10.50939 9.67921 0.012371 0.019284 0.002415 6.37476 5.28964 8.82257 0.034919 0.008519 -0.016467 0.23508 10.17897 6.19759 0.020490 0.071007 0.000576 0.85553 6.10065 5.90305 0.004018 -0.013003 0.005038 0.27419 11.45855 7.07034 -0.005867 0.020744 0.050073 1.21800 4.97467 6.93486 0.010747 0.001082 0.016629 3.69768 8.17632 3.20592 0.019054 0.041441 0.024156 4.00315 6.78056 2.64477 -0.023479 0.020541 -0.002836 7.66383 1.87126 0.77534 -0.008732 -0.002531 0.001469 7.83409 1.23573 22.37855 -0.032376 -0.003266 -0.074353 5.04429 15.24311 9.27603 -0.004267 -0.024389 0.018191 3.82329 14.55699 9.97198 0.020397 -0.007134 0.000585 1.40540 2.57943 4.96660 -0.029183 0.017190 -0.031757 1.74828 13.63380 4.65938 -0.069977 -0.019407 -0.071185 0.58371 2.08425 3.72258 -0.003607 -0.003204 -0.004625 0.74311 14.32706 3.69091 -0.010654 0.024505 0.000440 6.25182 7.48713 0.39525 0.008960 -0.009690 0.005996 5.16212 9.06288 1.52773 0.004733 -0.004829 -0.007400 7.75773 7.03991 0.60688 0.035886 0.013387 0.011489 5.34814 9.56758 0.06123 -0.012782 -0.013337 0.014647 0.60869 1.26104 0.16012 0.005578 -0.005246 -0.003567 0.06266 14.31024 0.16362 -0.073788 -0.007651 -0.014822 2.20850 1.29278 0.25495 -0.034782 -0.019056 -0.017807 1.25889 15.38733 0.17035 -0.008235 -0.030049 0.005334 7.37230 1.89927 4.38965 -0.009432 -0.035615 0.009063 7.52725 14.30987 3.89158 -0.023217 0.106068 0.030341 7.02098 2.91126 3.23156 0.002229 -0.000368 0.003577 7.03908 13.17038 2.89992 0.024475 0.016291 0.031618 5.88535 0.02253 7.41151 -0.044507 0.015327 0.029702 4.34548 15.95611 7.36517 0.009374 0.010953 0.010396 ----------------------------------------------------------------------------------- total drift: 0.011578 0.008520 -0.006343 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7484437818 eV energy without entropy= -680.7484437818 energy(sigma->0) = -680.74844378 d Force =-0.6343490E-03[-0.466E-02, 0.339E-02] d Energy =-0.6689961E-03 0.346E-04 d Force = 0.2681335E+01[ 0.266E+01, 0.270E+01] d Ewald = 0.2681335E+01 0.399E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.000669 1 .order 0.000634 -0.003395 0.004664 (g-gl).g = 0.339E-02 g.g = 0.339E-02 gl.gl = 0.000E+00 g(Force) = 0.339E-02 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.42128 (harmonic = 0.42128) maximal distance =0.00094602 next E = -680.749828 (d E = -0.00072) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1317426E-02 (-0.2442120E-01) number of electron 559.9999988 magnetization augmentation part 34.7840500 magnetization free energy = -0.671198391215E+03 energy without entropy= -0.671198391215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5601070E-03 (-0.7271244E-03) number of electron 559.9999988 magnetization augmentation part 34.7832591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 1.1342 free energy = -0.671198951322E+03 energy without entropy= -0.671198951322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9233683E-04 (-0.2943827E-04) number of electron 559.9999988 magnetization augmentation part 34.7835626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 1.0529 1.8946 free energy = -0.671198858985E+03 energy without entropy= -0.671198858985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1178724E-04 (-0.1309881E-04) number of electron 559.9999988 magnetization augmentation part 34.7837931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4369 2.2779 1.0163 1.0163 free energy = -0.671198847197E+03 energy without entropy= -0.671198847197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8108473E-06 (-0.2376860E-05) number of electron 559.9999988 magnetization augmentation part 34.7837931 magnetization free energy = -0.671198848008E+03 energy without entropy= -0.671198848008E+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 -39.0809 2 -39.1658 3 -38.4722 4 -38.8641 5 -38.4806 6 -38.6853 7 -38.8094 8 -38.6531 9 -42.9553 10 -42.7288 11 -43.1031 12 -43.4532 13 -43.6795 14 -43.5768 15 -43.4113 16 -43.3822 17 -98.3501 18 -98.3455 19 -98.3208 20 -98.6370 21 -98.9652 22 -98.3391 23 -98.0090 24 -97.8071 25 -97.5485 26 -96.9975 27 -96.8267 28 -97.4585 29 -96.8392 30 -96.5823 31 -97.6492 32 -97.2162 33 -78.1640 34 -78.0139 35 -77.8657 36 -78.0980 37 -78.2320 38 -77.7420 39 -77.6648 40 -77.9743 41 -77.6741 42 -78.4107 43 -78.1209 44 -78.5823 45 -78.0306 46 -78.0864 47 -77.7030 48 -78.0473 49 -79.5597 50 -79.6211 51 -78.9566 52 -78.5677 53 -78.7500 54 -79.2021 55 -78.7975 56 -78.3238 57 -78.7336 58 -78.9897 59 -79.5098 60 -77.7313 61 -77.5012 62 -78.6448 63 -77.5097 64 -78.4210 65 -78.0476 66 -78.6703 67 -78.1122 68 -77.4252 69 -77.4936 70 -77.9358 71 -77.4047 72 -78.5699 73 -78.0325 74 -77.5498 75 -77.3662 76 -77.8646 77 -78.9699 78 -78.6910 79 -79.1931 80 -79.1298 81 -79.5253 82 -77.8870 83 -78.4602 84 -78.5128 85 -78.6322 86 -78.8314 87 -42.5185 88 -43.2298 89 -42.6916 90 -43.3723 91 -42.3815 92 -42.3932 93 -42.2987 94 -41.4809 95 -41.9409 96 -41.9146 97 -42.0952 98 -43.1157 99 -42.0700 100 -41.9665 101 -41.8776 102 -41.7029 103 -42.3307 104 -42.5801 105 -41.8664 106 -42.4750 107 -42.7245 108 -43.0278 109 -41.4826 110 -42.0258 111 -41.9211 112 -42.3443 113 -42.1777 114 -42.4353 115 -41.9345 116 -41.9267 117 -42.3228 118 -42.4381 119 -42.5969 120 -43.3060 121 -41.2730 122 -42.5570 123 -41.5514 124 -40.7612 125 -41.9540 126 -42.2224 127 -41.7242 128 -41.5988 129 -42.3923 130 -42.3036 E-fermi : -3.4937 XC(G=0): -4.1627 alpha+bet : -3.3226 Fermi energy: -3.4937489761 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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-.337E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23063 8.26684 3.86741 -0.001011 -0.001426 0.007250 5.34444 7.89163 6.45290 0.006228 -0.000594 -0.004548 5.61575 13.12635 5.99676 0.004047 0.003708 0.001945 5.74437 2.86200 6.62933 0.007663 0.005682 0.010127 0.07397 0.05371 6.20275 0.000965 -0.001090 -0.010287 3.77116 0.22934 3.60198 -0.012129 0.008335 0.004913 2.87234 4.84870 4.23620 0.002699 -0.009333 -0.000657 2.73953 10.91896 4.48117 0.006896 -0.006532 0.001930 8.96997 12.22076 4.74886 -0.006067 0.004530 0.002073 8.86763 4.02546 5.09690 -0.004328 0.000758 -0.000026 1.88412 13.15614 1.55575 -0.014401 -0.002368 0.009828 1.75060 2.88438 8.54872 0.000719 0.004249 -0.000624 1.67396 7.60042 1.52502 -0.001965 -0.014362 0.012611 2.21772 8.10052 8.09093 0.001969 0.005739 -0.002582 6.55048 4.97741 1.37131 0.012376 0.002337 0.004540 5.74016 12.85718 9.48099 0.011588 -0.002752 -0.004268 8.50016 13.44450 7.89728 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-0.000707 0.005961 -0.000653 ----------------------------------------------------------------------------------- total drift: 0.008093 0.007211 0.010371 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7498272259 eV energy without entropy= -680.7498272259 energy(sigma->0) = -680.74982723 d Force = 0.1359869E-02[ 0.208E-04, 0.270E-02] d Energy = 0.1383444E-02-0.236E-04 d Force =-0.1547679E+01[-0.155E+01,-0.154E+01] d Ewald =-0.1547680E+01 0.221E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3678955E-03 (-0.3756659E-01) number of electron 559.9999988 magnetization augmentation part 34.7823305 magnetization free energy = -0.671199215093E+03 energy without entropy= -0.671199215093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6611320E-03 (-0.8858286E-03) number of electron 559.9999988 magnetization augmentation part 34.7826630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9782 0.9782 free energy = -0.671199876225E+03 energy without entropy= -0.671199876225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7891516E-04 (-0.2967617E-04) number of electron 559.9999988 magnetization augmentation part 34.7825829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3559 1.0197 1.6921 free energy = -0.671199797310E+03 energy without entropy= -0.671199797310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1676935E-04 (-0.1964733E-04) number of electron 559.9999988 magnetization augmentation part 34.7824168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3177 2.0920 0.9305 0.9305 free energy = -0.671199780541E+03 energy without entropy= -0.671199780541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3017718E-05 (-0.3179593E-05) number of electron 559.9999988 magnetization augmentation part 34.7824168 magnetization free energy = -0.671199777523E+03 energy without entropy= -0.671199777523E+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 -39.0791 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251742 Edisp (eV): -9.55111 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102129.52856101129.97016************ 702.29405 -77.88145 615.45245 Hartree111157.46245110362.94046************ 433.12563 -66.19034 313.69017 E(xc) -2505.82189 -2506.48211 -2507.36719 0.82432 0.53453 2.01654 Local ************************207023.38284 -1100.83977 163.96985 -850.75272 n-local -668.54492 -677.56116 -681.36658 5.89725 -1.22285 1.11474 augment 154.11740 156.76783 165.04018 -1.96786 -0.88965 -4.67573 Kinetic 10167.03168 10219.19586 10311.90786 -42.00656 -18.38133 -76.83796 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.12588 -10.85687 -8.19018 0.27328 0.24849 0.51891 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0.003416 0.74299 14.32747 3.69119 -0.003071 0.011261 0.002762 6.25203 7.48693 0.39544 -0.000463 -0.000829 0.006083 5.16231 9.06284 1.52757 0.003285 -0.005505 -0.007831 7.75811 7.04007 0.60702 0.010286 0.003918 0.003717 5.34789 9.56759 0.06148 -0.008901 0.001564 0.003820 0.60881 1.26098 0.16009 0.011238 -0.006815 -0.005716 0.06182 14.31013 0.16335 -0.004939 -0.002303 -0.005817 2.20813 1.29270 0.25482 -0.008336 -0.002501 -0.004732 1.25879 15.38684 0.17050 -0.002338 -0.017097 0.003373 7.37213 1.89894 4.38978 -0.007063 -0.007197 0.001219 7.52700 14.31092 3.89190 -0.007152 0.017488 0.004182 7.02103 2.91134 3.23155 -0.001161 0.000078 -0.001924 7.03920 13.17054 2.90017 -0.002210 0.005675 0.003445 5.88485 0.02278 7.41177 -0.018584 0.009087 0.010555 4.34549 15.95629 7.36518 0.002723 0.008777 0.004664 ----------------------------------------------------------------------------------- total drift: 0.006207 0.006856 -0.003448 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7508834229 eV energy without entropy= -680.7508834229 energy(sigma->0) = -680.75088342 d Force = 0.1068914E-02[ 0.451E-03, 0.169E-02] d Energy = 0.1056197E-02 0.127E-04 d Force =-0.1205993E+01[-0.120E+01,-0.121E+01] d Ewald =-0.1205992E+01-0.121E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001056 1 .order -0.001069 -0.001686 -0.000451 (g-gl).g = 0.262E-02 g.g = 0.258E-02 gl.gl = 0.339E-02 g(Force) = 0.258E-02 g(Stress)= 0.000E+00 ortho =-0.359E-04 gamma = 0.77175 trial = 0.65969 opt step = 0.90082 (harmonic = 0.90082) maximal distance =0.00236043 next E = -680.750979 (d E = -0.00115) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5775093E-04 (-0.5001579E-02) number of electron 559.9999988 magnetization augmentation part 34.7820480 magnetization free energy = -0.671199722790E+03 energy without entropy= -0.671199722790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9126577E-04 (-0.1202098E-03) number of electron 559.9999988 magnetization augmentation part 34.7821705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9966 0.9966 free energy = -0.671199814055E+03 energy without entropy= -0.671199814055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1043190E-04 (-0.3676177E-05) number of electron 559.9999988 magnetization augmentation part 34.7821583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 0.9879 1.8070 free energy = -0.671199803623E+03 energy without entropy= -0.671199803623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1378437E-05 (-0.2635863E-05) number of electron 559.9999988 magnetization augmentation part 34.7821583 magnetization free energy = -0.671199802245E+03 energy without entropy= -0.671199802245E+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 -39.0782 2 -39.1639 3 -38.4738 4 -38.8676 5 -38.4821 6 -38.6844 7 -38.8069 8 -38.6483 9 -42.9571 10 -42.7266 11 -43.1007 12 -43.4449 13 -43.6766 14 -43.5685 15 -43.4116 16 -43.3836 17 -98.3565 18 -98.3477 19 -98.3191 20 -98.6405 21 -98.9653 22 -98.3434 23 -98.0043 24 -97.8055 25 -97.5442 26 -96.9954 27 -96.8283 28 -97.4561 29 -96.8408 30 -96.5846 31 -97.6465 32 -97.2145 33 -78.1691 34 -78.0132 35 -77.8706 36 -78.0909 37 -78.2375 38 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-.253E+02 -.589E+02 -.188E+02 0.207E+02 0.597E+01 0.223E+01 0.463E+01 0.464E-03 -.135E-03 0.157E-03 ----------------------------------------------------------------------------------------------- 0.510E+02 -.494E+01 0.148E+02 -.462E-12 -.245E-12 -.334E-12 -.510E+02 0.495E+01 -.148E+02 -.110E-01 0.290E-02 -.338E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23058 8.26671 3.86802 -0.000575 -0.002484 0.008605 5.34491 7.89155 6.45256 0.005489 0.001171 -0.002838 5.61604 13.12664 5.99687 0.001739 0.002387 -0.000895 5.74496 2.86253 6.63009 0.004212 0.003633 0.005645 0.07409 0.05359 6.20192 0.000768 0.004787 -0.004744 3.77020 0.22997 3.60241 -0.010909 0.007941 0.003822 2.87249 4.84802 4.23619 0.003039 -0.010096 -0.002778 2.74009 10.91843 4.48134 0.002021 -0.007082 -0.000123 8.96950 12.22107 4.74915 -0.000331 -0.004074 -0.006714 8.86736 4.02553 5.09690 -0.003616 0.005970 0.003192 1.88274 13.15575 1.55644 0.005366 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0.002504 7.37203 1.89892 4.38983 -0.007464 -0.006560 0.000143 7.52695 14.31107 3.89196 -0.006962 0.012756 0.002177 7.02107 2.91143 3.23151 -0.002340 -0.001036 -0.002691 7.03910 13.17056 2.90015 -0.004075 0.005965 0.001995 5.88473 0.02290 7.41178 -0.019752 0.009397 0.011519 4.34540 15.95638 7.36509 0.003888 0.009745 0.006656 ----------------------------------------------------------------------------------- total drift: 0.004750 0.013134 0.001408 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7509539367 eV energy without entropy= -680.7509539367 energy(sigma->0) = -680.75095394 d Force = 0.6581744E-04[-0.334E-04, 0.165E-03] d Energy = 0.7051387E-04-0.470E-05 d Force =-0.4390599E+00[-0.439E+00,-0.440E+00] d Ewald =-0.4390599E+00 0.765E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3908503E-03 (-0.1286978E-01) number of electron 559.9999988 magnetization augmentation part 34.7825401 magnetization free energy = -0.671200194474E+03 energy without entropy= -0.671200194474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2641406E-03 (-0.3182530E-03) number of electron 559.9999988 magnetization augmentation part 34.7823932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0050 1.0050 free energy = -0.671200458614E+03 energy without entropy= -0.671200458614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2438985E-04 (-0.8571344E-05) number of electron 559.9999988 magnetization augmentation part 34.7825456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3753 0.9803 1.7704 free energy = -0.671200434225E+03 energy without entropy= -0.671200434225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4072790E-05 (-0.6272424E-05) number of electron 559.9999988 magnetization augmentation part 34.7825456 magnetization free energy = -0.671200430152E+03 energy without entropy= -0.671200430152E+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 -39.0777 2 -39.1637 3 -38.4751 4 -38.8673 5 -38.4847 6 -38.6845 7 -38.8067 8 -38.6474 9 -42.9601 10 -42.7277 11 -43.1013 12 -43.4471 13 -43.6760 14 -43.5662 15 -43.4106 16 -43.3855 17 -98.3582 18 -98.3491 19 -98.3193 20 -98.6386 21 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0.489E+01 0.169E+01 0.529E+01 0.549E-03 0.132E-03 0.694E-03 -.594E+02 0.977E+01 -.386E+02 0.660E+02 -.111E+02 0.342E+02 -.663E+01 0.131E+01 0.432E+01 0.223E-03 -.616E-03 -.139E-03 0.529E+02 0.166E+02 -.253E+02 -.589E+02 -.188E+02 0.207E+02 0.598E+01 0.224E+01 0.463E+01 0.157E-03 -.379E-03 -.831E-04 ----------------------------------------------------------------------------------------------- 0.512E+02 -.506E+01 0.150E+02 0.171E-12 0.288E-12 0.254E-11 -.512E+02 0.507E+01 -.150E+02 0.516E-02 0.515E-02 -.124E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23056 8.26663 3.86835 -0.000751 -0.002633 0.008013 5.34514 7.89154 6.45240 0.005097 0.001274 -0.002257 5.61618 13.12677 5.99690 0.000407 0.002573 -0.002410 5.74524 2.86277 6.63044 0.004047 0.002470 0.006802 0.07414 0.05360 6.20155 0.000008 0.005209 -0.003687 3.76972 0.23029 3.60262 -0.010686 0.008038 0.002850 2.87259 4.84765 4.23616 0.003885 -0.009174 -0.002393 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0.16001 0.007957 -0.005629 -0.006663 0.06133 14.31000 0.16295 0.004637 -0.001271 -0.004657 2.20788 1.29289 0.25483 -0.000697 0.000154 -0.003329 1.25868 15.38607 0.17081 -0.001504 -0.012984 0.000184 7.37182 1.89882 4.38990 -0.007390 0.001266 -0.002922 7.52680 14.31142 3.89208 -0.004317 -0.004667 -0.003379 7.02110 2.91154 3.23143 -0.002974 -0.001943 -0.003171 7.03892 13.17065 2.90015 -0.007728 0.005125 -0.001657 5.88434 0.02317 7.41190 -0.009365 0.007788 0.005008 4.34533 15.95662 7.36504 -0.000103 0.008470 0.003728 ----------------------------------------------------------------------------------- total drift: 0.006197 0.018953 0.011103 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7516372498 eV energy without entropy= -680.7516372498 energy(sigma->0) = -680.75163725 d Force = 0.6354971E-03[ 0.433E-03, 0.838E-03] d Energy = 0.6833130E-03-0.478E-04 d Force =-0.2543893E+01[-0.254E+01,-0.254E+01] d Ewald =-0.2543894E+01 0.471E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000683 1 .order -0.000635 -0.000838 -0.000433 (g-gl).g = 0.400E-02 g.g = 0.397E-02 gl.gl = 0.258E-02 g(Force) = 0.397E-02 g(Stress)= 0.000E+00 ortho =-0.138E-03 gamma = 1.54642 trial = 0.22337 opt step = 0.33837 (harmonic = 0.46153) maximal distance =0.00160196 next E = -680.751755 (d E = -0.00080) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1107799E-03 (-0.3433465E-02) number of electron 559.9999988 magnetization augmentation part 34.7828484 magnetization free energy = -0.671200545004E+03 energy without entropy= -0.671200545004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6977363E-04 (-0.8767624E-04) number of electron 559.9999988 magnetization augmentation part 34.7827283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0215 1.0215 free energy = -0.671200614778E+03 energy without entropy= -0.671200614778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7445400E-05 (-0.2446020E-05) number of electron 559.9999988 magnetization augmentation part 34.7827283 magnetization free energy = -0.671200607333E+03 energy without entropy= -0.671200607333E+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 -39.0775 2 -39.1637 3 -38.4759 4 -38.8671 5 -38.4861 6 -38.6846 7 -38.8068 8 -38.6471 9 -42.9617 10 -42.7284 11 -43.1016 12 -43.4483 13 -43.6758 14 -43.5652 15 -43.4102 16 -43.3865 17 -98.3597 18 -98.3495 19 -98.3195 20 -98.6387 21 -98.9671 22 -98.3416 23 -98.0044 24 -97.8042 25 -97.5429 26 -96.9953 27 -96.8285 28 -97.4565 29 -96.8426 30 -96.5874 31 -97.6456 32 -97.2145 33 -78.1726 34 -78.0074 35 -77.8729 36 -78.0961 37 -78.2425 38 -77.7559 39 -77.6718 40 -77.9775 41 -77.6678 42 -78.4092 43 -78.1061 44 -78.5813 45 -78.0412 46 -78.0843 47 -77.7106 48 -78.0573 49 -79.5544 50 -79.6181 51 -78.9571 52 -78.5697 53 -78.7463 54 -79.1973 55 -78.8031 56 -78.3233 57 -78.7317 58 -78.9837 59 -79.5083 60 -77.7307 61 -77.4968 62 -78.6515 63 -77.5145 64 -78.4221 65 -78.0589 66 -78.6807 67 -78.1064 68 -77.4235 69 -77.4915 70 -77.9347 71 -77.4019 72 -78.5624 73 -78.0258 74 -77.5389 75 -77.3618 76 -77.8627 77 -78.9771 78 -78.6900 79 -79.1974 80 -79.1361 81 -79.5217 82 -77.8821 83 -78.4698 84 -78.5181 85 -78.6338 86 -78.8323 87 -42.5101 88 -43.2321 89 -42.6937 90 -43.3588 91 -42.3816 92 -42.3945 93 -42.2979 94 -41.4826 95 -41.9405 96 -41.9110 97 -42.0853 98 -43.1055 99 -42.0740 100 -41.9647 101 -41.8853 102 -41.7051 103 -42.3367 104 -42.5751 105 -41.8593 106 -42.4656 107 -42.7161 108 -43.0307 109 -41.4813 110 -42.0169 111 -41.9302 112 -42.3507 113 -42.1786 114 -42.4446 115 -41.9310 116 -41.9282 117 -42.3321 118 -42.4369 119 -42.6016 120 -43.3052 121 -41.2691 122 -42.5568 123 -41.5503 124 -40.7746 125 -41.9531 126 -42.2113 127 -41.7337 128 -41.6029 129 -42.3988 130 -42.3034 E-fermi : -3.4950 XC(G=0): -4.1632 alpha+bet : -3.3226 Fermi energy: -3.4950075102 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8875 2.00000 2 -31.8106 2.00000 3 -31.5931 2.00000 4 -31.5409 2.00000 5 -31.3974 2.00000 6 -31.3815 2.00000 7 -31.2283 2.00000 8 -31.2246 2.00000 9 -27.3995 2.00000 10 -27.0030 2.00000 11 -26.7974 2.00000 12 -26.6942 2.00000 13 -26.6712 2.00000 14 -26.6673 2.00000 15 -26.3163 2.00000 16 -26.2244 2.00000 17 -24.3876 2.00000 18 -24.1294 2.00000 19 -24.1135 2.00000 20 -24.0307 2.00000 21 -23.9077 2.00000 22 -23.7314 2.00000 23 -23.7157 2.00000 24 -23.7126 2.00000 25 -23.6595 2.00000 26 -23.6273 2.00000 27 -23.4353 2.00000 28 -23.4225 2.00000 29 -23.3898 2.00000 30 -23.3823 2.00000 31 -23.3550 2.00000 32 -23.3364 2.00000 33 -23.1885 2.00000 34 -23.1745 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283 1.5780 0.00000 284 1.6410 0.00000 285 1.7570 0.00000 286 1.8807 0.00000 287 2.0478 0.00000 288 2.4288 0.00000 289 2.4728 0.00000 290 2.6370 0.00000 291 2.7566 0.00000 292 2.8324 0.00000 293 2.8782 0.00000 294 2.9088 0.00000 295 2.9585 0.00000 296 3.0093 0.00000 297 3.0487 0.00000 298 3.1146 0.00000 299 3.1724 0.00000 300 3.2066 0.00000 301 3.2204 0.00000 302 3.2519 0.00000 303 3.2747 0.00000 304 3.3424 0.00000 305 3.3673 0.00000 306 3.4028 0.00000 307 3.4047 0.00000 308 3.4881 0.00000 309 3.5073 0.00000 310 3.5597 0.00000 311 3.6064 0.00000 312 3.6218 0.00000 313 3.6363 0.00000 314 3.6500 0.00000 315 3.6950 0.00000 316 3.7068 0.00000 317 3.7647 0.00000 318 3.7903 0.00000 319 3.8338 0.00000 320 3.8648 0.00000 321 3.9058 0.00000 322 3.9418 0.00000 323 3.9881 0.00000 324 4.0246 0.00000 325 4.0473 0.00000 326 4.0710 0.00000 327 4.1047 0.00000 328 4.1411 0.00000 329 4.1606 0.00000 330 4.2158 0.00000 331 4.2511 0.00000 332 4.2578 0.00000 333 4.2778 0.00000 334 4.3094 0.00000 335 4.3252 0.00000 336 4.3621 0.00000 337 4.3873 0.00000 338 4.4095 0.00000 339 4.4199 0.00000 340 4.4447 0.00000 341 4.4596 0.00000 342 4.4891 0.00000 343 4.5119 0.00000 344 4.5277 0.00000 345 4.5649 0.00000 346 4.5728 0.00000 347 4.6048 0.00000 348 4.6235 0.00000 349 4.6454 0.00000 350 4.6716 0.00000 351 4.6955 0.00000 352 4.7263 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8875 2.00000 2 -31.8106 2.00000 3 -31.5931 2.00000 4 -31.5409 2.00000 5 -31.3974 2.00000 6 -31.3815 2.00000 7 -31.2283 2.00000 8 -31.2246 2.00000 9 -27.3995 2.00000 10 -27.0029 2.00000 11 -26.7975 2.00000 12 -26.6940 2.00000 13 -26.6714 2.00000 14 -26.6673 2.00000 15 -26.3163 2.00000 16 -26.2244 2.00000 17 -24.3884 2.00000 18 -24.1283 2.00000 19 -24.1141 2.00000 20 -24.0303 2.00000 21 -23.9091 2.00000 22 -23.7310 2.00000 23 -23.7182 2.00000 24 -23.7137 2.00000 25 -23.6609 2.00000 26 -23.6272 2.00000 27 -23.4367 2.00000 28 -23.4211 2.00000 29 -23.3882 2.00000 30 -23.3733 2.00000 31 -23.3578 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-.253E+02 -.589E+02 -.188E+02 0.207E+02 0.598E+01 0.224E+01 0.463E+01 0.151E-03 -.603E-03 0.830E-04 ----------------------------------------------------------------------------------------------- 0.513E+02 -.514E+01 0.151E+02 -.327E-12 -.984E-12 0.133E-11 -.513E+02 0.512E+01 -.152E+02 0.105E-01 0.378E-01 0.636E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23054 8.26659 3.86852 -0.000710 -0.002318 0.008066 5.34527 7.89153 6.45232 0.004903 0.001269 -0.002155 5.61624 13.12684 5.99692 -0.000014 0.002754 -0.003223 5.74538 2.86289 6.63062 0.004166 0.002537 0.007418 0.07417 0.05361 6.20136 -0.000143 0.005674 -0.003549 3.76947 0.23046 3.60273 -0.010654 0.007425 0.002297 2.87263 4.84746 4.23615 0.004184 -0.008758 -0.001880 2.74045 10.91801 4.48143 -0.000064 -0.007823 -0.000964 8.96923 12.22118 4.74921 0.002966 -0.008763 -0.009037 8.86714 4.02567 5.09695 -0.002991 0.007694 0.003645 1.88202 13.15563 1.55719 0.010148 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-0.000926 7.37170 1.89877 4.38994 -0.007383 0.005210 -0.004408 7.52672 14.31160 3.89214 -0.003094 -0.013175 -0.006167 7.02111 2.91160 3.23139 -0.003348 -0.002302 -0.003376 7.03883 13.17069 2.90015 -0.009796 0.004763 -0.003606 5.88414 0.02330 7.41197 -0.004093 0.007094 0.001788 4.34529 15.95674 7.36501 -0.002061 0.007902 0.002394 ----------------------------------------------------------------------------------- total drift: 0.005852 0.009380 0.007535 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7518427355 eV energy without entropy= -680.7518427355 energy(sigma->0) = -680.75184274 d Force = 0.1902540E-03[ 0.158E-03, 0.223E-03] d Energy = 0.2054857E-03-0.152E-04 d Force =-0.1309204E+01[-0.131E+01,-0.131E+01] d Ewald =-0.1309204E+01-0.133E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1823599E-03 (-0.1351720E-01) number of electron 559.9999988 magnetization augmentation part 34.7833024 magnetization free energy = -0.671200432418E+03 energy without entropy= -0.671200432418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2602764E-03 (-0.3233666E-03) number of electron 559.9999988 magnetization augmentation part 34.7831208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0356 1.0356 free energy = -0.671200692695E+03 energy without entropy= -0.671200692695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2464364E-04 (-0.9489455E-05) number of electron 559.9999988 magnetization augmentation part 34.7832688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 0.9909 1.7992 free energy = -0.671200668051E+03 energy without entropy= -0.671200668051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5675465E-05 (-0.5942076E-05) number of electron 559.9999988 magnetization augmentation part 34.7832688 magnetization free energy = -0.671200662376E+03 energy without entropy= -0.671200662376E+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 -39.0770 2 -39.1636 3 -38.4778 4 -38.8663 5 -38.4899 6 -38.6849 7 -38.8070 8 -38.6463 9 -42.9657 10 -42.7303 11 -43.1024 12 -43.4516 13 -43.6752 14 -43.5628 15 -43.4090 16 -43.3891 17 -98.3624 18 -98.3512 19 -98.3200 20 -98.6371 21 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0.489E+01 0.169E+01 0.530E+01 0.570E-03 0.167E-03 0.803E-03 -.595E+02 0.980E+01 -.386E+02 0.661E+02 -.111E+02 0.342E+02 -.664E+01 0.132E+01 0.432E+01 0.235E-03 -.785E-03 -.273E-03 0.529E+02 0.166E+02 -.253E+02 -.589E+02 -.189E+02 0.206E+02 0.598E+01 0.224E+01 0.463E+01 0.337E-04 -.469E-03 -.170E-03 ----------------------------------------------------------------------------------------------- 0.514E+02 -.523E+01 0.154E+02 -.512E-12 0.302E-12 -.334E-11 -.514E+02 0.525E+01 -.154E+02 0.681E-02 0.408E-02 0.180E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23052 8.26651 3.86885 -0.000752 -0.002564 0.007431 5.34551 7.89151 6.45215 0.004398 0.001150 -0.002040 5.61638 13.12698 5.99695 -0.001303 0.001962 -0.004842 5.74565 2.86314 6.63098 0.004379 0.001631 0.008798 0.07423 0.05362 6.20097 -0.000527 0.006385 -0.002134 3.76897 0.23080 3.60294 -0.009380 0.007054 0.001067 2.87273 4.84708 4.23612 0.004712 -0.008297 -0.002019 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1.26069 0.15989 -0.001047 -0.000649 -0.005448 0.06090 14.30987 0.16256 0.007241 -0.000133 -0.004551 2.20759 1.29304 0.25481 0.009616 0.005246 -0.000494 1.25858 15.38525 0.17111 -0.000850 -0.005921 -0.003300 7.37148 1.89867 4.39001 -0.007383 0.013304 -0.007509 7.52656 14.31195 3.89226 -0.000391 -0.031217 -0.011923 7.02114 2.91172 3.23131 -0.003974 -0.003243 -0.003955 7.03864 13.17078 2.90014 -0.013521 0.003843 -0.007378 5.88375 0.02358 7.41210 0.006611 0.005586 -0.004977 4.34520 15.95698 7.36495 -0.006278 0.006613 -0.000651 ----------------------------------------------------------------------------------- total drift: 0.002740 0.019823 0.018066 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7519539619 eV energy without entropy= -680.7519539619 energy(sigma->0) = -680.75195396 d Force = 0.8476858E-04[-0.146E-03, 0.316E-03] d Energy = 0.1112265E-03-0.265E-04 d Force =-0.2617622E+01[-0.262E+01,-0.262E+01] d Ewald =-0.2617623E+01 0.624E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2547945E-03 (-0.1714025E-01) number of electron 559.9999989 magnetization augmentation part 34.7844121 magnetization free energy = -0.671200922845E+03 energy without entropy= -0.671200922845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3542348E-03 (-0.4258236E-03) number of electron 559.9999989 magnetization augmentation part 34.7839222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8786 0.8786 free energy = -0.671201277080E+03 energy without entropy= -0.671201277080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2674286E-04 (-0.1088017E-04) number of electron 559.9999989 magnetization augmentation part 34.7841747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 1.0919 1.6159 free energy = -0.671201250337E+03 energy without entropy= -0.671201250337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5301321E-05 (-0.1018612E-04) number of electron 559.9999989 magnetization augmentation part 34.7844744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2985 1.9715 0.9621 0.9621 free energy = -0.671201245036E+03 energy without entropy= -0.671201245036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1257118E-05 (-0.1894726E-05) number of electron 559.9999989 magnetization augmentation part 34.7844744 magnetization free energy = -0.671201243779E+03 energy without entropy= -0.671201243779E+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 -39.0771 2 -39.1639 3 -38.4789 4 -38.8674 5 -38.4919 6 -38.6849 7 -38.8073 8 -38.6459 9 -42.9695 10 -42.7322 11 -43.1013 12 -43.4524 13 -43.6749 14 -43.5626 15 -43.4072 16 -43.3901 17 -98.3632 18 -98.3519 19 -98.3212 20 -98.6360 21 -98.9698 22 -98.3373 23 -98.0057 24 -97.8028 25 -97.5424 26 -96.9961 27 -96.8297 28 -97.4568 29 -96.8446 30 -96.5908 31 -97.6450 32 -97.2143 33 -78.1731 34 -78.0045 35 -77.8763 36 -78.0983 37 -78.2488 38 -77.7532 39 -77.6756 40 -77.9842 41 -77.6696 42 -78.4088 43 -78.1078 44 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0.556E-04 ----------------------------------------------------------------------------------------------- 0.513E+02 -.529E+01 0.152E+02 0.398E-12 -.462E-13 0.420E-11 -.513E+02 0.531E+01 -.153E+02 0.990E-04 -.254E-02 0.760E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23048 8.26639 3.86928 -0.001030 -0.002388 0.006836 5.34581 7.89151 6.45196 0.004314 0.001045 -0.002005 5.61651 13.12715 5.99694 -0.002457 0.001511 -0.005035 5.74599 2.86341 6.63145 0.002503 0.000950 0.007345 0.07428 0.05369 6.20056 -0.001144 0.007982 0.000318 3.76836 0.23122 3.60317 -0.008423 0.006739 0.000728 2.87288 4.84660 4.23606 0.004987 -0.006424 -0.001353 2.74092 10.91733 4.48155 -0.002875 -0.007749 -0.002170 8.96890 12.22119 4.74917 0.006500 -0.012846 -0.011221 8.86681 4.02596 5.09706 -0.001591 0.007845 0.005810 1.88116 13.15557 1.55851 0.008535 0.006714 0.024728 1.75041 2.88579 8.54835 0.024843 0.001127 0.003920 1.67410 7.59762 1.52800 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-0.015952 -0.005010 4.00156 6.78144 2.64311 0.001791 0.006641 0.001120 7.66254 1.87078 0.77601 0.004776 -0.011777 -0.014576 7.83589 1.23803 22.37663 0.011160 0.015101 0.002650 5.04364 15.24111 9.27711 0.005489 0.006568 -0.007866 3.82332 14.55641 9.97162 -0.008412 -0.012034 -0.000923 1.40463 2.57994 4.96573 0.004182 -0.004864 0.011215 1.74657 13.63443 4.65735 0.036158 0.001038 0.008571 0.58345 2.08408 3.72223 -0.005656 -0.005337 -0.000946 0.74276 14.32915 3.69291 0.005299 -0.000529 -0.011263 6.25267 7.48620 0.39659 -0.004304 -0.000011 0.003816 5.16330 9.06250 1.52672 -0.001834 -0.004578 0.008799 7.75892 7.04047 0.60741 0.003688 0.000250 0.001801 5.34657 9.56857 0.06231 -0.007164 0.007506 -0.007443 0.60983 1.26056 0.15975 -0.008065 0.003214 -0.004130 0.06068 14.30978 0.16223 -0.004627 -0.000417 -0.005860 2.20750 1.29320 0.25478 0.008600 0.004101 -0.002700 1.25849 15.38463 0.17128 -0.001684 -0.002094 -0.005565 7.37117 1.89872 4.39001 -0.007657 0.011741 -0.007213 7.52640 14.31198 3.89226 -0.003013 -0.018514 -0.008074 7.02112 2.91181 3.23118 -0.002561 -0.004176 -0.000044 7.03830 13.17092 2.90006 -0.007226 0.006589 -0.000141 5.88341 0.02393 7.41219 0.008064 0.005442 -0.006105 4.34505 15.95730 7.36489 -0.011642 0.005060 -0.004301 ----------------------------------------------------------------------------------- total drift: -0.002160 0.011278 0.011570 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7526077416 eV energy without entropy= -680.7526077416 energy(sigma->0) = -680.75260774 d Force = 0.6252325E-03[ 0.520E-03, 0.730E-03] d Energy = 0.6537797E-03-0.285E-04 d Force =-0.4236359E+01[-0.424E+01,-0.424E+01] d Ewald =-0.4236360E+01 0.101E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000654 1 .order -0.000625 -0.000730 -0.000520 (g-gl).g = 0.420E-02 g.g = 0.391E-02 gl.gl = 0.397E-02 g(Force) = 0.391E-02 g(Stress)= 0.000E+00 ortho =-0.635E-03 gamma = 1.05828 trial = 0.22522 opt step = 0.78352 (harmonic = 0.78352) maximal distance =0.00353063 next E = -680.753224 (d E = -0.00127) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1744018E-02 (-0.1049570E+00) number of electron 559.9999990 magnetization augmentation part 34.7869584 magnetization free energy = -0.671199501018E+03 energy without entropy= -0.671199501018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2177068E-02 (-0.2570259E-02) number of electron 559.9999990 magnetization augmentation part 34.7858984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8971 0.8971 free energy = -0.671201678086E+03 energy without entropy= -0.671201678086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1657806E-03 (-0.6442560E-04) number of electron 559.9999990 magnetization augmentation part 34.7864349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 1.0887 1.6560 free energy = -0.671201512305E+03 energy without entropy= -0.671201512305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4423938E-04 (-0.5758866E-04) number of electron 559.9999990 magnetization augmentation part 34.7871178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3149 2.0318 0.9565 0.9565 free energy = -0.671201468066E+03 energy without entropy= -0.671201468066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8942225E-05 (-0.1131512E-04) number of electron 559.9999990 magnetization augmentation part 34.7868760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 2.5224 1.0307 1.0307 0.8354 free energy = -0.671201459123E+03 energy without entropy= -0.671201459123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1482367E-05 (-0.2410948E-05) number of electron 559.9999990 magnetization augmentation part 34.7868760 magnetization free energy = -0.671201460606E+03 energy without entropy= -0.671201460606E+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 -39.0779 2 -39.1650 3 -38.4803 4 -38.8709 5 -38.4943 6 -38.6846 7 -38.8083 8 -38.6451 9 -42.9774 10 -42.7366 11 -43.0972 12 -43.4533 13 -43.6744 14 -43.5636 15 -43.4031 16 -43.3907 17 -98.3632 18 -98.3541 19 -98.3238 20 -98.6341 21 -98.9731 22 -98.3302 23 -98.0094 24 -97.8007 25 -97.5435 26 -96.9980 27 -96.8305 28 -97.4556 29 -96.8446 30 -96.5924 31 -97.6457 32 -97.2145 33 -78.1677 34 -78.0059 35 -77.8788 36 -78.0981 37 -78.2491 38 -77.7686 39 -77.6750 40 -77.9771 41 -77.6734 42 -78.4090 43 -78.1192 44 -78.5827 45 -78.0485 46 -78.0892 47 -77.7139 48 -78.0522 49 -79.5553 50 -79.6181 51 -78.9608 52 -78.5762 53 -78.7375 54 -79.2001 55 -78.8093 56 -78.3257 57 -78.7317 58 -78.9827 59 -79.5131 60 -77.7325 61 -77.4905 62 -78.6515 63 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0.113E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23039 8.26612 3.87034 -0.002440 -0.003876 0.006435 5.34656 7.89149 6.45148 0.003381 0.001180 -0.001193 5.61682 13.12756 5.99689 -0.005039 0.000733 -0.006531 5.74683 2.86409 6.63261 -0.002672 -0.001028 0.004967 0.07441 0.05389 6.19952 -0.002459 0.011783 0.006399 3.76683 0.23228 3.60375 -0.006417 0.003942 -0.000728 2.87324 4.84541 4.23592 0.006345 -0.004610 0.000694 2.74150 10.91637 4.48167 -0.005359 -0.007417 -0.002429 8.96855 12.22105 4.74898 0.009762 -0.013666 -0.012182 8.86636 4.02645 5.09726 0.000971 0.004077 0.010077 1.88026 13.15562 1.56052 -0.002937 0.000533 0.022318 1.75091 2.88636 8.54831 0.024286 0.001496 0.001236 1.67470 7.59634 1.52928 0.013683 0.016664 -0.013322 2.21840 8.10299 8.08984 -0.001628 -0.005649 -0.010060 6.55357 4.97740 1.37364 -0.015331 -0.011113 0.006424 5.74378 12.85634 9.47983 -0.005006 -0.001362 -0.003851 8.50118 13.44304 7.89420 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0.001009 -0.013399 ----------------------------------------------------------------------------------- total drift: -0.010623 0.025298 0.007414 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7529989050 eV energy without entropy= -680.7529989050 energy(sigma->0) = -680.75299890 d Force = 0.3753679E-03[-0.539E-03, 0.129E-02] d Energy = 0.3911634E-03-0.158E-04 d Force =-0.1049456E+02[-0.105E+02,-0.105E+02] d Ewald =-0.1049457E+02 0.322E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4654875E-04 (-0.9080457E-02) number of electron 559.9999989 magnetization augmentation part 34.7860090 magnetization free energy = -0.671201412575E+03 energy without entropy= -0.671201412575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1844144E-03 (-0.2206804E-03) number of electron 559.9999989 magnetization augmentation part 34.7863629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8718 0.8718 free energy = -0.671201596989E+03 energy without entropy= -0.671201596989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1369527E-04 (-0.5495401E-05) number of electron 559.9999989 magnetization augmentation part 34.7861593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 1.1144 1.5805 free energy = -0.671201583294E+03 energy without entropy= -0.671201583294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6595146E-06 (-0.4989390E-05) number of electron 559.9999989 magnetization augmentation part 34.7861593 magnetization free energy = -0.671201582634E+03 energy without entropy= -0.671201582634E+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 -39.0777 2 -39.1649 3 -38.4804 4 -38.8708 5 -38.4941 6 -38.6847 7 -38.8085 8 -38.6452 9 -42.9757 10 -42.7362 11 -43.0975 12 -43.4533 13 -43.6742 14 -43.5638 15 -43.4043 16 -43.3913 17 -98.3644 18 -98.3542 19 -98.3236 20 -98.6361 21 -98.9720 22 -98.3326 23 -98.0077 24 -97.8012 25 -97.5435 26 -96.9979 27 -96.8304 28 -97.4564 29 -96.8452 30 -96.5922 31 -97.6459 32 -97.2146 33 -78.1695 34 -78.0055 35 -77.8792 36 -78.0995 37 -78.2491 38 -77.7647 39 -77.6754 40 -77.9795 41 -77.6732 42 -78.4094 43 -78.1167 44 -78.5827 45 -78.0491 46 -78.0890 47 -77.7141 48 -78.0545 49 -79.5555 50 -79.6175 51 -78.9605 52 -78.5754 53 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0.512E+02 -.540E+01 0.151E+02 0.277E-12 0.441E-12 -.360E-11 -.512E+02 0.542E+01 -.151E+02 0.684E-02 0.145E-01 -.444E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23042 8.26620 3.87003 -0.002022 -0.003550 0.006363 5.34634 7.89150 6.45162 0.003809 0.001097 -0.001597 5.61673 13.12744 5.99690 -0.004225 0.000925 -0.006320 5.74658 2.86389 6.63227 -0.000678 -0.000436 0.005324 0.07437 0.05383 6.19982 -0.002612 0.010714 0.004334 3.76728 0.23197 3.60358 -0.007204 0.004971 -0.000905 2.87314 4.84576 4.23596 0.005927 -0.005033 -0.000027 2.74133 10.91666 4.48164 -0.004544 -0.007703 -0.002793 8.96866 12.22109 4.74904 0.008910 -0.013804 -0.012291 8.86649 4.02630 5.09720 0.000365 0.005292 0.008797 1.88052 13.15561 1.55993 0.000620 0.002376 0.022981 1.75076 2.88619 8.54832 0.024381 0.001118 0.002045 1.67452 7.59672 1.52890 0.014665 0.013771 -0.011169 2.21834 8.10269 8.08998 -0.001498 -0.002191 -0.009501 6.55332 4.97747 1.37337 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0.003454 0.011237 0.011927 5.88281 0.02454 7.41233 0.010733 0.004644 -0.008307 4.34479 15.95786 7.36478 -0.020982 0.002243 -0.010589 ----------------------------------------------------------------------------------- total drift: -0.001236 0.028342 -0.000297 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7530703011 eV energy without entropy= -680.7530703011 energy(sigma->0) = -680.75307030 d Force = 0.5042007E-04[-0.580E-04, 0.159E-03] d Energy = 0.7139613E-04-0.210E-04 d Force = 0.3092146E+01[ 0.309E+01, 0.309E+01] d Ewald = 0.3092147E+01-0.522E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2831361E-03 (-0.2079399E-01) number of electron 559.9999990 magnetization augmentation part 34.7848721 magnetization free energy = -0.671201866430E+03 energy without entropy= -0.671201866430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4347958E-03 (-0.5074400E-03) number of electron 559.9999990 magnetization augmentation part 34.7851317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9492 0.9492 free energy = -0.671202301226E+03 energy without entropy= -0.671202301226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3142854E-04 (-0.1286581E-04) number of electron 559.9999990 magnetization augmentation part 34.7851025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 1.0709 1.5160 free energy = -0.671202269797E+03 energy without entropy= -0.671202269797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6535913E-05 (-0.8520319E-05) number of electron 559.9999990 magnetization augmentation part 34.7851025 magnetization free energy = -0.671202263261E+03 energy without entropy= -0.671202263261E+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 -39.0766 2 -39.1644 3 -38.4795 4 -38.8709 5 -38.4945 6 -38.6850 7 -38.8086 8 -38.6444 9 -42.9747 10 -42.7354 11 -43.0985 12 -43.4548 13 -43.6725 14 -43.5621 15 -43.4049 16 -43.3913 17 -98.3645 18 -98.3538 19 -98.3233 20 -98.6373 21 -98.9716 22 -98.3331 23 -98.0088 24 -97.8015 25 -97.5427 26 -96.9972 27 -96.8316 28 -97.4571 29 -96.8450 30 -96.5928 31 -97.6454 32 -97.2141 33 -78.1714 34 -78.0074 35 -77.8795 36 -78.0997 37 -78.2498 38 -77.7635 39 -77.6773 40 -77.9787 41 -77.6709 42 -78.4095 43 -78.1161 44 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3.89223 -0.007242 0.005925 -0.000086 7.02108 2.91195 3.23093 -0.001376 -0.005591 0.004512 7.03745 13.17145 2.90001 0.001117 0.009614 0.009913 5.88266 0.02493 7.41229 -0.001233 0.007303 0.000290 4.34434 15.95819 7.36456 -0.010425 0.006312 -0.000963 ----------------------------------------------------------------------------------- total drift: 0.003262 0.027212 0.010582 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7539215853 eV energy without entropy= -680.7539215853 energy(sigma->0) = -680.75392159 d Force = 0.8305024E-03[ 0.541E-03, 0.112E-02] d Energy = 0.8512841E-03-0.208E-04 d Force =-0.3775810E+01[-0.377E+01,-0.378E+01] d Ewald =-0.3775810E+01 0.299E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000851 1 .order -0.000831 -0.001120 -0.000541 (g-gl).g = 0.264E-02 g.g = 0.345E-02 gl.gl = 0.391E-02 g(Force) = 0.345E-02 g(Stress)= 0.000E+00 ortho = 0.353E-03 gamma = 0.67364 trial = 0.30397 opt step = 0.58801 (harmonic = 0.58801) maximal distance =0.00239295 next E = -680.754154 (d E = -0.00108) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.9254159E-04 (-0.1825123E-01) number of electron 559.9999991 magnetization augmentation part 34.7839536 magnetization free energy = -0.671202177256E+03 energy without entropy= -0.671202177256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3768792E-03 (-0.4560074E-03) number of electron 559.9999991 magnetization augmentation part 34.7841895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 0.9514 free energy = -0.671202554135E+03 energy without entropy= -0.671202554135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3093046E-04 (-0.1252173E-04) number of electron 559.9999991 magnetization augmentation part 34.7841709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2943 1.0289 1.5597 free energy = -0.671202523204E+03 energy without entropy= -0.671202523204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4841830E-05 (-0.9416943E-05) number of electron 559.9999991 magnetization augmentation part 34.7841709 magnetization free energy = -0.671202518363E+03 energy without entropy= -0.671202518363E+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 -39.0749 2 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7543357629 eV energy without entropy= -680.7543357629 energy(sigma->0) = -680.75433576 d Force = 0.3216275E-03[ 0.138E-03, 0.506E-03] d Energy = 0.4141777E-03-0.926E-04 d Force =-0.3526481E+01[-0.353E+01,-0.353E+01] d Ewald =-0.3526480E+01-0.661E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5071989E-04 (-0.2576517E-02) number of electron 559.9999992 magnetization augmentation part 34.7836927 magnetization free energy = -0.671202472484E+03 energy without entropy= -0.671202472484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5272716E-04 (-0.6696566E-04) number of electron 559.9999992 magnetization augmentation part 34.7837942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 0.9611 free energy = -0.671202525212E+03 energy without entropy= -0.671202525212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4998190E-05 (-0.1950997E-05) number of electron 559.9999992 magnetization augmentation part 34.7837942 magnetization free energy = -0.671202520213E+03 energy without entropy= -0.671202520213E+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 -39.0741 2 -39.1633 3 -38.4783 4 -38.8717 5 -38.4953 6 -38.6857 7 -38.8091 8 -38.6426 9 -42.9734 10 -42.7345 11 -43.0998 12 -43.4572 13 -43.6699 14 -43.5594 15 -43.4056 16 -43.3915 17 -98.3646 18 -98.3535 19 -98.3228 20 -98.6391 21 -98.9711 22 -98.3331 23 -98.0097 24 -97.8018 25 -97.5412 26 -96.9957 27 -96.8331 28 -97.4584 29 -96.8449 30 -96.5940 31 -97.6449 32 -97.2133 33 -78.1713 34 -78.0087 35 -77.8820 36 -78.1036 37 -78.2477 38 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0.00000 285 1.7560 0.00000 286 1.8821 0.00000 287 2.0490 0.00000 288 2.4302 0.00000 289 2.4771 0.00000 290 2.6368 0.00000 291 2.7604 0.00000 292 2.8341 0.00000 293 2.8805 0.00000 294 2.9178 0.00000 295 2.9616 0.00000 296 3.0090 0.00000 297 3.0503 0.00000 298 3.1150 0.00000 299 3.1729 0.00000 300 3.2041 0.00000 301 3.2225 0.00000 302 3.2500 0.00000 303 3.2759 0.00000 304 3.3423 0.00000 305 3.3714 0.00000 306 3.4045 0.00000 307 3.4101 0.00000 308 3.4936 0.00000 309 3.5100 0.00000 310 3.5653 0.00000 311 3.6099 0.00000 312 3.6242 0.00000 313 3.6383 0.00000 314 3.6522 0.00000 315 3.6957 0.00000 316 3.7089 0.00000 317 3.7647 0.00000 318 3.7898 0.00000 319 3.8339 0.00000 320 3.8658 0.00000 321 3.9081 0.00000 322 3.9427 0.00000 323 3.9882 0.00000 324 4.0244 0.00000 325 4.0473 0.00000 326 4.0731 0.00000 327 4.1101 0.00000 328 4.1418 0.00000 329 4.1636 0.00000 330 4.2168 0.00000 331 4.2550 0.00000 332 4.2633 0.00000 333 4.2800 0.00000 334 4.3090 0.00000 335 4.3308 0.00000 336 4.3655 0.00000 337 4.3892 0.00000 338 4.4091 0.00000 339 4.4252 0.00000 340 4.4481 0.00000 341 4.4643 0.00000 342 4.4893 0.00000 343 4.5150 0.00000 344 4.5277 0.00000 345 4.5730 0.00000 346 4.5760 0.00000 347 4.6069 0.00000 348 4.6225 0.00000 349 4.6462 0.00000 350 4.6698 0.00000 351 4.6968 0.00000 352 4.7219 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8872 2.00000 2 -31.8073 2.00000 3 -31.5977 2.00000 4 -31.5432 2.00000 5 -31.3987 2.00000 6 -31.3773 2.00000 7 -31.2336 2.00000 8 -31.2305 2.00000 9 -27.4006 2.00000 10 -27.0187 2.00000 11 -26.8031 2.00000 12 -26.7080 2.00000 13 -26.6746 2.00000 14 -26.6706 2.00000 15 -26.3043 2.00000 16 -26.2259 2.00000 17 -24.3877 2.00000 18 -24.1354 2.00000 19 -24.1147 2.00000 20 -24.0285 2.00000 21 -23.9111 2.00000 22 -23.7346 2.00000 23 -23.7181 2.00000 24 -23.7157 2.00000 25 -23.6595 2.00000 26 -23.6259 2.00000 27 -23.4431 2.00000 28 -23.4278 2.00000 29 -23.3855 2.00000 30 -23.3750 2.00000 31 -23.3583 2.00000 32 -23.3353 2.00000 33 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0.005018 1.21936 4.97578 6.93724 -0.001041 -0.001392 -0.007511 3.69710 8.17868 3.20783 0.012004 0.009326 0.010060 4.00037 6.78266 2.64186 0.000612 0.009237 0.008400 7.66166 1.86966 0.77567 -0.033614 0.015924 0.019492 7.83839 1.24108 22.37564 0.014869 0.016737 0.009222 5.04352 15.24003 9.27733 -0.001404 -0.002512 0.001395 3.82264 14.55505 9.97123 -0.004222 -0.015061 -0.003325 1.40435 2.57995 4.96593 -0.019832 0.006409 -0.009050 1.74791 13.63503 4.65639 -0.016402 -0.022218 -0.055310 0.58282 2.08353 3.72188 -0.007673 0.003909 0.007775 0.74287 14.33078 3.69369 -0.001334 0.013775 -0.027114 6.25303 7.48547 0.39795 -0.008130 0.012536 0.002608 5.16410 9.06187 1.52658 -0.006006 -0.006529 -0.001680 7.76008 7.04091 0.60796 0.004907 0.002648 0.005750 5.34477 9.56995 0.06262 -0.008238 0.000568 -0.005580 0.61017 1.26040 0.15915 0.016273 -0.010775 -0.016487 0.05900 14.30939 0.16072 0.021281 0.000238 -0.000791 2.20738 1.29388 0.25447 0.007978 -0.000517 -0.008907 1.25807 15.38235 0.17162 -0.000624 0.005869 -0.010531 7.36970 1.89916 4.38977 -0.008911 -0.006267 -0.001326 7.52551 14.31222 3.89219 -0.007088 0.008707 0.001757 7.02105 2.91194 3.23089 -0.002623 -0.005219 0.002635 7.03711 13.17182 2.90013 -0.002597 0.007639 0.007194 5.88247 0.02542 7.41223 -0.016703 0.010791 0.011438 4.34377 15.95861 7.36429 0.002843 0.011707 0.011575 ----------------------------------------------------------------------------------- total drift: 0.005214 0.024966 0.011649 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7543970651 eV energy without entropy= -680.7543970651 energy(sigma->0) = -680.75439707 d Force = 0.4326298E-04[ 0.350E-04, 0.515E-04] d Energy = 0.6130211E-04-0.180E-04 d Force =-0.1319568E+01[-0.132E+01,-0.132E+01] d Ewald =-0.1319568E+01 0.695E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1122689E-03 (-0.2858748E-01) number of electron 559.9999993 magnetization augmentation part 34.7827907 magnetization free energy = -0.671202412943E+03 energy without entropy= -0.671202412943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5840375E-03 (-0.7077368E-03) number of electron 559.9999993 magnetization augmentation part 34.7833197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9389 0.9389 free energy = -0.671202996980E+03 energy without entropy= -0.671202996980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4353342E-04 (-0.1977659E-04) number of electron 559.9999993 magnetization augmentation part 34.7831164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 1.1018 1.6378 free energy = -0.671202953447E+03 energy without entropy= -0.671202953447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9175397E-05 (-0.1489015E-04) number of electron 559.9999993 magnetization augmentation part 34.7829333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3101 2.0276 0.9513 0.9513 free energy = -0.671202944271E+03 energy without entropy= -0.671202944271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1414941E-05 (-0.2701367E-05) number of electron 559.9999993 magnetization augmentation part 34.7829333 magnetization free energy = -0.671202942856E+03 energy without entropy= -0.671202942856E+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 -39.0747 2 -39.1632 3 -38.4786 4 -38.8722 5 -38.4968 6 -38.6854 7 -38.8084 8 -38.6429 9 -42.9757 10 -42.7356 11 -43.0976 12 -43.4607 13 -43.6674 14 -43.5584 15 -43.4036 16 -43.3927 17 -98.3680 18 -98.3538 19 -98.3229 20 -98.6437 21 -98.9683 22 -98.3367 23 -98.0077 24 -97.8023 25 -97.5412 26 -96.9951 27 -96.8320 28 -97.4587 29 -96.8459 30 -96.5958 31 -97.6438 32 -97.2138 33 -78.1711 34 -78.0165 35 -77.8846 36 -78.1026 37 -78.2516 38 -77.7547 39 -77.6809 40 -77.9859 41 -77.6757 42 -78.4140 43 -78.1163 44 -78.5912 45 -78.0468 46 -78.0903 47 -77.7082 48 -78.0548 49 -79.5548 50 -79.6203 51 -78.9569 52 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XC(G=0): -4.1583 alpha+bet : -3.3226 Fermi energy: -3.4964830243 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8871 2.00000 2 -31.8079 2.00000 3 -31.5982 2.00000 4 -31.5426 2.00000 5 -31.3985 2.00000 6 -31.3777 2.00000 7 -31.2351 2.00000 8 -31.2308 2.00000 9 -27.3999 2.00000 10 -27.0161 2.00000 11 -26.8029 2.00000 12 -26.7070 2.00000 13 -26.6748 2.00000 14 -26.6666 2.00000 15 -26.3075 2.00000 16 -26.2249 2.00000 17 -24.3869 2.00000 18 -24.1368 2.00000 19 -24.1141 2.00000 20 -24.0285 2.00000 21 -23.9120 2.00000 22 -23.7369 2.00000 23 -23.7204 2.00000 24 -23.7131 2.00000 25 -23.6544 2.00000 26 -23.6262 2.00000 27 -23.4426 2.00000 28 -23.4214 2.00000 29 -23.3868 2.00000 30 -23.3844 2.00000 31 -23.3559 2.00000 32 -23.3371 2.00000 33 -23.1915 2.00000 34 -23.1795 2.00000 35 -23.1559 2.00000 36 -23.1317 2.00000 37 -23.1182 2.00000 38 -22.9419 2.00000 39 -22.9179 2.00000 40 -22.8967 2.00000 41 -22.8178 2.00000 42 -22.7886 2.00000 43 -22.6633 2.00000 44 -22.6383 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2.00000 143 -9.3895 2.00000 144 -9.3734 2.00000 145 -9.3238 2.00000 146 -9.3095 2.00000 147 -9.2861 2.00000 148 -9.2513 2.00000 149 -9.1518 2.00000 150 -9.1121 2.00000 151 -9.0762 2.00000 152 -9.0606 2.00000 153 -9.0058 2.00000 154 -8.9531 2.00000 155 -8.8767 2.00000 156 -8.8558 2.00000 157 -8.7519 2.00000 158 -8.5476 2.00000 159 -8.5263 2.00000 160 -8.4843 2.00000 161 -8.3038 2.00000 162 -8.2032 2.00000 163 -8.1824 2.00000 164 -8.1132 2.00000 165 -8.1078 2.00000 166 -7.8332 2.00000 167 -7.7868 2.00000 168 -7.7015 2.00000 169 -7.5371 2.00000 170 -7.5113 2.00000 171 -7.4258 2.00000 172 -7.2642 2.00000 173 -7.1808 2.00000 174 -7.1590 2.00000 175 -7.1123 2.00000 176 -7.0802 2.00000 177 -7.0384 2.00000 178 -7.0019 2.00000 179 -6.9935 2.00000 180 -6.9318 2.00000 181 -6.8969 2.00000 182 -6.8950 2.00000 183 -6.8643 2.00000 184 -6.8313 2.00000 185 -6.7790 2.00000 186 -6.7536 2.00000 187 -6.7163 2.00000 188 -6.7054 2.00000 189 -6.6641 2.00000 190 -6.6435 2.00000 191 -6.6189 2.00000 192 -6.5798 2.00000 193 -6.5462 2.00000 194 -6.5149 2.00000 195 -6.4963 2.00000 196 -6.4779 2.00000 197 -6.4555 2.00000 198 -6.3982 2.00000 199 -6.3722 2.00000 200 -6.3620 2.00000 201 -6.3462 2.00000 202 -6.3093 2.00000 203 -6.2806 2.00000 204 -6.2540 2.00000 205 -6.2330 2.00000 206 -6.2291 2.00000 207 -6.1957 2.00000 208 -6.1639 2.00000 209 -6.1511 2.00000 210 -6.1016 2.00000 211 -6.0751 2.00000 212 -6.0263 2.00000 213 -6.0064 2.00000 214 -5.9913 2.00000 215 -5.9699 2.00000 216 -5.9525 2.00000 217 -5.9151 2.00000 218 -5.8890 2.00000 219 -5.7628 2.00000 220 -5.7511 2.00000 221 -5.7197 2.00000 222 -5.6880 2.00000 223 -5.6643 2.00000 224 -5.6599 2.00000 225 -5.6473 2.00000 226 -5.6247 2.00000 227 -5.6044 2.00000 228 -5.5863 2.00000 229 -5.5376 2.00000 230 -5.5197 2.00000 231 -5.4742 2.00000 232 -5.4584 2.00000 233 -5.4045 2.00000 234 -5.3271 2.00000 235 -5.2813 2.00000 236 -5.2397 2.00000 237 -5.2005 2.00000 238 -5.1842 2.00000 239 -5.1655 2.00000 240 -5.1340 2.00000 241 -5.1193 2.00000 242 -5.0630 2.00000 243 -4.9583 2.00000 244 -4.9531 2.00000 245 -4.9151 2.00000 246 -4.8855 2.00000 247 -4.8446 2.00000 248 -4.7763 2.00000 249 -4.7627 2.00000 250 -4.7486 2.00000 251 -4.7252 2.00000 252 -4.6828 2.00000 253 -4.6581 2.00000 254 -4.6202 2.00000 255 -4.6032 2.00000 256 -4.5757 2.00000 257 -4.5599 2.00000 258 -4.5494 2.00000 259 -4.5361 2.00000 260 -4.4980 2.00000 261 -4.4909 2.00000 262 -4.4682 2.00000 263 -4.4508 2.00000 264 -4.4069 2.00000 265 -4.3933 2.00000 266 -4.3709 2.00000 267 -4.3584 2.00000 268 -4.3469 2.00000 269 -4.3191 2.00000 270 -4.2978 2.00000 271 -4.2246 2.00000 272 -4.1907 2.00000 273 -4.1558 2.00000 274 -4.1024 2.00000 275 -4.0883 2.00000 276 -4.0847 2.00000 277 -4.0637 2.00000 278 -3.8989 2.00000 279 -3.8738 2.00000 280 -3.7706 2.00000 281 0.7266 0.00000 282 1.0716 0.00000 283 1.5788 0.00000 284 1.6395 0.00000 285 1.7559 0.00000 286 1.8830 0.00000 287 2.0492 0.00000 288 2.4306 0.00000 289 2.4784 0.00000 290 2.6371 0.00000 291 2.7619 0.00000 292 2.8347 0.00000 293 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----------------------------------------------------------------------------------------------- 0.513E+02 -.452E+01 0.134E+02 -.540E-12 -.266E-12 -.347E-11 -.513E+02 0.454E+01 -.135E+02 0.178E-02 0.401E-03 0.111E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23020 8.26558 3.87174 -0.001984 -0.007659 0.004686 5.34749 7.89159 6.45094 0.003352 0.002805 -0.001522 5.61683 13.12798 5.99641 -0.005174 -0.001205 -0.006661 5.74755 2.86467 6.63405 -0.001156 -0.001700 0.005148 0.07432 0.05481 6.19890 -0.005082 0.012007 0.006957 3.76497 0.23356 3.60424 -0.003598 0.002409 0.000386 2.87396 4.84399 4.23582 0.004293 -0.002946 0.001610 2.74169 10.91498 4.48164 -0.005366 -0.006802 0.001090 8.96879 12.22008 4.74806 0.004466 -0.004316 -0.002307 8.86596 4.02727 5.09801 0.000084 0.003982 0.007457 1.87915 13.15576 1.56390 -0.017921 0.000786 0.019143 1.75285 2.88695 8.54831 0.012390 0.001132 -0.007456 1.67598 7.59605 1.52974 -0.004581 0.006105 -0.009641 2.21837 8.10373 8.08875 -0.008365 -0.000897 -0.011799 6.55343 4.97661 1.37489 -0.010650 0.002403 -0.000040 5.74455 12.85591 9.47934 -0.007347 -0.006179 -0.002342 8.50185 13.44244 7.89323 -0.001467 0.006048 -0.010376 8.75504 2.64132 8.17881 -0.029417 -0.004731 0.006766 4.16901 10.49536 8.15949 -0.001973 -0.002985 -0.000709 3.76257 5.35649 8.11345 0.008816 0.004965 -0.009812 9.52711 5.58223 2.16754 -0.006617 0.001661 -0.003995 0.19605 10.45090 1.99347 -0.011090 -0.007527 0.004548 4.72762 3.05523 1.61870 0.002935 0.000893 -0.011017 4.37628 13.05996 2.32849 -0.003386 -0.001432 0.009140 2.03427 7.96451 5.72267 0.000948 0.003804 -0.007550 8.28975 8.67528 6.94556 0.000918 0.006045 0.007312 2.83252 14.54363 6.30890 -0.004641 -0.000332 -0.010380 2.70109 2.12394 6.42111 0.003715 0.005474 -0.003947 6.61256 0.04577 5.15151 -0.000511 0.005206 -0.000469 0.56778 0.09642 3.12272 -0.007490 0.006173 -0.005300 5.89930 6.04116 3.47639 0.001218 -0.008812 0.005400 5.32371 9.47305 3.57790 0.003702 -0.001320 -0.000983 4.22126 11.87817 8.75265 0.003366 0.009031 0.013528 4.69985 4.63681 8.98267 -0.005220 0.009393 -0.002043 8.92593 12.10036 8.37817 -0.004741 -0.000399 -0.010088 9.43842 3.91639 8.65115 0.005283 -0.003332 0.007718 7.03539 13.64207 8.24732 0.012009 0.003048 0.002668 7.45249 2.43749 8.78514 0.013234 0.003127 0.006436 9.28025 14.53401 8.47386 -0.004077 -0.001094 -0.004085 0.16500 1.57708 8.51086 0.010354 0.003083 -0.010910 5.22882 9.64506 8.75017 0.001112 0.000564 -0.005885 3.64244 6.80562 8.50410 0.018344 -0.006391 0.008302 2.81919 9.90929 8.48647 0.011304 0.017116 0.007223 2.37053 4.76540 8.29776 0.009777 -0.002881 -0.011736 8.58230 13.49101 6.39032 0.012386 -0.006325 -0.008879 8.63510 2.69432 6.67734 0.007445 -0.003154 -0.000026 4.33079 10.59236 6.69262 0.006731 -0.014694 -0.002976 4.16968 5.28247 6.69202 -0.004991 -0.006550 -0.009094 0.57094 7.23550 8.80503 0.000363 0.007355 0.009422 2.89496 7.29772 22.93724 0.007838 -0.014482 0.013365 7.32869 11.04577 5.29441 -0.009715 0.006918 0.009847 7.40692 5.17756 5.91321 0.009408 -0.001315 0.002473 2.26384 15.22680 9.26832 0.000293 0.006729 0.012744 2.82000 1.72649 9.76821 0.004843 -0.011841 -0.004400 6.87786 11.31104 10.05721 0.003329 -0.004271 0.003318 7.21331 5.67369 8.45203 -0.001592 -0.016355 -0.006832 0.51257 11.13114 6.15979 0.007980 0.007629 -0.006585 0.74061 5.13867 6.08853 -0.004587 0.001265 -0.003867 3.24170 7.39838 2.79134 -0.006491 -0.002399 -0.000592 4.55226 4.47374 1.08182 -0.006520 -0.008831 -0.016643 3.48107 11.90514 1.90502 0.004298 0.005789 -0.013050 8.58315 4.70157 1.44611 0.005708 -0.010404 0.004904 8.59508 9.85144 1.43923 0.014257 -0.013526 0.020024 1.35156 5.32493 1.85877 0.006756 0.000448 0.011622 0.55642 11.72009 1.30530 0.003330 0.006008 0.009795 9.31357 7.02513 1.70256 0.001414 0.003580 0.006208 1.37511 9.49986 1.90749 -0.011809 0.004710 0.016731 4.17903 2.03260 0.74297 -0.001697 0.022286 -0.021785 3.60254 14.26526 1.80478 -0.016195 -0.001238 0.023709 6.28494 2.97081 1.67720 -0.013239 -0.001751 0.024730 5.72953 12.97186 1.77236 -0.002982 -0.005149 0.004397 9.25762 5.53048 3.62856 -0.008446 -0.008497 0.001087 0.02312 10.73606 3.46759 0.004621 -0.010984 -0.015934 4.22037 2.94179 3.00338 0.015487 -0.009141 -0.013396 4.39258 13.12896 3.80829 -0.007825 -0.000093 0.007622 8.32044 1.42733 0.19811 0.008968 0.001811 0.013262 4.81505 14.53476 9.96897 0.000296 0.016956 -0.012372 0.76785 2.89584 4.26777 0.012211 -0.014330 -0.003373 1.06768 13.39805 3.96109 0.000585 0.004280 0.030973 6.86799 6.70103 0.35475 0.002227 0.001958 0.002446 5.11722 8.76892 0.56908 0.004377 0.004625 0.008393 1.44422 0.82499 22.85880 0.000488 -0.003803 0.017950 1.01863 14.38176 0.28716 -0.002056 0.004027 0.008507 7.45929 2.85086 4.12462 -0.004387 0.006401 0.006710 7.70955 13.38736 3.61192 0.003441 0.004199 0.008382 5.07912 0.19702 7.95693 -0.004143 -0.008491 -0.007841 9.33275 7.52306 8.34760 0.001452 0.000405 -0.003453 0.55291 6.26433 8.91029 -0.000201 -0.000695 -0.001732 3.71695 7.85542 0.06871 -0.007762 -0.003426 -0.006468 3.19219 6.36911 22.86051 -0.000312 -0.010602 0.010825 6.65247 10.65898 4.67896 0.001820 -0.002354 0.004777 6.71438 5.51061 5.30098 -0.008229 0.007160 0.008875 7.52385 10.34761 5.97674 0.004482 0.000309 0.001619 7.27411 5.45269 6.88352 0.005615 0.014905 0.009554 2.45435 14.99726 8.31466 0.000024 -0.004952 -0.015361 2.59793 0.74607 9.60972 0.004454 0.009393 -0.005952 1.31068 14.97762 9.34282 -0.000158 -0.001501 -0.003444 3.78953 1.80619 9.79551 -0.000697 -0.004568 -0.002568 7.74125 11.39427 9.56886 0.007006 -0.005836 -0.010833 7.94148 5.08404 8.75811 0.000648 0.010116 0.005051 6.40803 10.51029 9.67714 0.008428 -0.007442 -0.006332 6.37814 5.28852 8.82169 0.009771 0.010194 0.012349 0.23783 10.18459 6.19776 0.005627 -0.000964 -0.005667 0.85795 6.09919 5.90387 0.003072 0.002015 -0.002789 0.27664 11.46120 7.07304 0.003290 0.009503 -0.003634 1.21949 4.97588 6.93736 0.000854 -0.002733 -0.007138 3.69720 8.17882 3.20814 0.005002 0.000292 0.005092 4.00006 6.78322 2.64174 0.010142 -0.001711 0.006297 7.66091 1.86956 0.77579 -0.004069 -0.001474 -0.002929 7.83933 1.24224 22.37553 0.003503 0.010888 -0.014623 5.04353 15.23986 9.27727 -0.005897 -0.007075 0.005898 3.82234 14.55435 9.97106 -0.001124 -0.013539 -0.005203 1.40399 2.58000 4.96596 -0.016557 0.004325 -0.004935 1.74828 13.63479 4.65525 0.002152 -0.013799 -0.035885 0.58246 2.08333 3.72188 -0.006610 0.009583 0.012148 0.74292 14.33144 3.69327 0.003752 0.004703 -0.021819 6.25297 7.48549 0.39836 -0.002633 0.009500 0.002171 5.16417 9.06158 1.52665 -0.005994 -0.004429 -0.003649 7.76052 7.04109 0.60823 -0.001247 0.000890 0.005208 5.34412 9.57033 0.06255 -0.008245 -0.001136 -0.002561 0.61040 1.26024 0.15869 0.001151 -0.001519 -0.010376 0.05878 14.30929 0.16027 0.000504 -0.002172 -0.002950 2.20753 1.29405 0.25419 -0.002462 -0.006332 -0.014846 1.25793 15.38192 0.17144 -0.003581 -0.003887 -0.009066 7.36912 1.89922 4.38965 -0.007524 0.002378 -0.001723 7.52512 14.31246 3.89220 -0.001700 -0.007565 -0.000871 7.02098 2.91183 3.23091 -0.005626 -0.002288 -0.003595 7.03679 13.17226 2.90036 -0.008083 0.002542 -0.000252 5.88201 0.02602 7.41238 -0.008667 0.008616 0.005058 4.34335 15.95916 7.36427 0.002458 0.010614 0.010299 ----------------------------------------------------------------------------------- total drift: 0.003641 0.018537 0.012108 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7552979583 eV energy without entropy= -680.7552979583 energy(sigma->0) = -680.75529796 d Force = 0.9037900E-03[ 0.573E-03, 0.123E-02] d Energy = 0.9008932E-03 0.290E-05 d Force =-0.5536842E+01[-0.554E+01,-0.554E+01] d Ewald =-0.5536841E+01-0.705E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000901 1 .order -0.000904 -0.001234 -0.000573 (g-gl).g = 0.297E-02 g.g = 0.306E-02 gl.gl = 0.345E-02 g(Force) = 0.306E-02 g(Stress)= 0.000E+00 ortho = 0.329E-03 gamma = 0.86160 trial = 0.36941 opt step = 0.69006 (harmonic = 0.69006) maximal distance =0.00284313 next E = -680.755550 (d E = -0.00115) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6041959E-03 (-0.2157496E-01) number of electron 559.9999994 magnetization augmentation part 34.7821986 magnetization free energy = -0.671202340075E+03 energy without entropy= -0.671202340075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4583296E-03 (-0.5456381E-03) number of electron 559.9999994 magnetization augmentation part 34.7826539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9351 0.9351 free energy = -0.671202798405E+03 energy without entropy= -0.671202798405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3550494E-04 (-0.1418771E-04) number of electron 559.9999994 magnetization augmentation part 34.7824692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 1.0827 1.6687 free energy = -0.671202762900E+03 energy without entropy= -0.671202762900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6358154E-05 (-0.1162060E-04) number of electron 559.9999994 magnetization augmentation part 34.7823047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3048 2.0072 0.9536 0.9536 free energy = -0.671202756542E+03 energy without entropy= -0.671202756542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1289307E-05 (-0.2127694E-05) number of electron 559.9999994 magnetization augmentation part 34.7823047 magnetization free energy = -0.671202755253E+03 energy without entropy= -0.671202755253E+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 -39.0759 2 -39.1636 3 -38.4793 4 -38.8727 5 -38.4984 6 -38.6850 7 -38.8076 8 -38.6439 9 -42.9785 10 -42.7368 11 -43.0951 12 -43.4640 13 -43.6653 14 -43.5583 15 -43.4011 16 -43.3941 17 -98.3711 18 -98.3545 19 -98.3234 20 -98.6476 21 -98.9657 22 -98.3395 23 -98.0055 24 -97.8026 25 -97.5418 26 -96.9955 27 -96.8312 28 -97.4592 29 -96.8468 30 -96.5974 31 -97.6428 32 -97.2145 33 -78.1708 34 -78.0236 35 -77.8876 36 -78.1025 37 -78.2549 38 -77.7507 39 -77.6838 40 -77.9925 41 -77.6803 42 -78.4180 43 -78.1162 44 -78.5932 45 -78.0483 46 -78.0906 47 -77.7068 48 -78.0540 49 -79.5558 50 -79.6205 51 -78.9575 52 -78.5818 53 -78.7408 54 -79.2109 55 -78.8120 56 -78.3177 57 -78.7244 58 -78.9785 59 -79.5165 60 -77.7279 61 -77.4917 62 -78.6393 63 -77.5076 64 -78.4213 65 -78.0469 66 -78.6745 67 -78.1072 68 -77.4228 69 -77.4883 70 -77.9341 71 -77.4035 72 -78.5740 73 -78.0364 74 -77.5457 75 -77.3612 76 -77.8503 77 -78.9882 78 -78.6919 79 -79.2116 80 -79.1265 81 -79.5123 82 -77.8642 83 -78.4780 84 -78.5302 85 -78.6383 86 -78.8335 87 -42.5135 88 -43.2334 89 -42.6980 90 -43.3608 91 -42.3838 92 -42.4041 93 -42.2941 94 -41.4952 95 -41.9376 96 -41.9206 97 -42.0779 98 -43.1217 99 -42.0844 100 -41.9524 101 -41.8941 102 -41.7074 103 -42.3400 104 -42.5717 105 -41.8433 106 -42.4575 107 -42.7197 108 -43.0464 109 -41.4589 110 -42.0163 111 -41.9425 112 -42.3568 113 -42.1814 114 -42.4547 115 -41.9283 116 -41.9381 117 -42.3281 118 -42.4336 119 -42.5893 120 -43.2942 121 -41.2584 122 -42.5670 123 -41.5283 124 -40.7898 125 -41.9613 126 -42.2132 127 -41.7511 128 -41.6040 129 -42.4033 130 -42.3000 E-fermi : -3.4985 XC(G=0): -4.1614 alpha+bet : -3.3226 Fermi energy: -3.4985454528 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8876 2.00000 2 -31.8091 2.00000 3 -31.5988 2.00000 4 -31.5417 2.00000 5 -31.3980 2.00000 6 -31.3787 2.00000 7 -31.2367 2.00000 8 -31.2315 2.00000 9 -27.3989 2.00000 10 -27.0140 2.00000 11 -26.8032 2.00000 12 -26.7065 2.00000 13 -26.6755 2.00000 14 -26.6631 2.00000 15 -26.3097 2.00000 16 -26.2240 2.00000 17 -24.3868 2.00000 18 -24.1371 2.00000 19 -24.1148 2.00000 20 -24.0276 2.00000 21 -23.9143 2.00000 22 -23.7388 2.00000 23 -23.7237 2.00000 24 -23.7134 2.00000 25 -23.6510 2.00000 26 -23.6271 2.00000 27 -23.4437 2.00000 28 -23.4152 2.00000 29 -23.3876 2.00000 30 -23.3839 2.00000 31 -23.3561 2.00000 32 -23.3384 2.00000 33 -23.1925 2.00000 34 -23.1825 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0.166E+02 -.253E+02 -.587E+02 -.189E+02 0.207E+02 0.597E+01 0.223E+01 0.463E+01 0.165E-03 0.106E-03 0.237E-03 ----------------------------------------------------------------------------------------------- 0.514E+02 -.429E+01 0.130E+02 -.227E-12 -.188E-12 -.163E-12 -.514E+02 0.431E+01 -.131E+02 0.289E-02 0.447E-02 0.127E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23012 8.26534 3.87227 -0.002293 -0.008817 0.004437 5.34784 7.89164 6.45074 0.003085 0.003199 -0.002198 5.61681 13.12812 5.99620 -0.006410 -0.001615 -0.005717 5.74780 2.86487 6.63460 -0.000592 -0.001738 0.004496 0.07426 0.05522 6.19873 -0.005353 0.011305 0.005958 3.76428 0.23402 3.60442 -0.002474 0.002293 -0.000491 2.87423 4.84347 4.23579 0.004747 -0.003124 0.000954 2.74172 10.91445 4.48163 -0.004723 -0.006909 0.001972 8.96889 12.21971 4.74770 0.002825 -0.000024 0.002669 8.86581 4.02759 5.09832 0.000109 0.001956 0.006674 1.87860 13.15579 1.56522 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3.12261 -0.007557 0.005246 -0.005285 5.89925 6.04108 3.47690 0.000541 -0.009785 0.004733 5.32384 9.47303 3.57804 0.002961 -0.001870 -0.001520 4.22160 11.87808 8.75223 0.004697 0.009851 0.022972 4.70042 4.63675 8.98253 -0.019985 0.018013 -0.006179 8.92613 12.09958 8.37686 -0.009127 0.014322 -0.008718 9.43782 3.91691 8.65168 0.015172 -0.012324 0.005582 7.03536 13.64184 8.24695 0.021698 0.002229 0.001545 7.45289 2.43716 8.78567 0.029358 0.001838 -0.002484 9.28061 14.53381 8.47388 -0.012821 -0.012165 -0.007555 0.16545 1.57738 8.51082 0.023486 -0.005125 -0.008295 5.22952 9.64506 8.74993 -0.003307 -0.006263 0.002082 3.64246 6.80626 8.50349 0.022334 -0.025645 0.013641 2.81860 9.90971 8.48675 0.030777 0.014884 0.008873 2.37032 4.76524 8.29622 0.030460 0.007378 -0.001422 8.58274 13.49145 6.38980 0.009633 -0.006161 -0.002087 8.63514 2.69467 6.67754 0.010940 -0.006176 0.004227 4.33079 10.59224 6.69323 0.007080 -0.019780 -0.014678 4.16990 5.28276 6.69149 -0.003091 -0.005477 0.009987 0.57118 7.23586 8.80463 0.002649 -0.006138 0.014353 2.89472 7.29651 22.93764 0.011302 0.008276 0.014252 7.32868 11.04559 5.29478 -0.007840 0.008618 0.011713 7.40706 5.17803 5.91372 0.015901 -0.003036 0.007559 2.26382 15.22669 9.26788 -0.019188 0.003559 0.020419 2.82025 1.72662 9.76775 -0.005122 -0.019387 -0.003239 6.87835 11.31076 10.05694 0.014604 0.002577 0.000789 7.21364 5.67386 8.45269 0.003970 -0.010892 -0.011832 0.51301 11.13144 6.15983 0.011316 0.027233 -0.002745 0.74083 5.13855 6.08852 -0.006450 0.002624 -0.006514 3.24144 7.39829 2.79165 -0.004834 0.015253 0.007156 4.55212 4.47324 1.08128 -0.003858 0.009625 -0.015081 3.48071 11.90473 1.90460 0.012186 0.014504 -0.007444 8.58327 4.70186 1.44522 0.016664 -0.000243 0.021476 8.59487 9.85052 1.43896 0.045478 0.002583 0.042650 1.35167 5.32489 1.85915 0.000730 0.001913 0.020806 0.55646 11.71991 1.30633 -0.003885 -0.012308 0.021336 9.31390 7.02461 1.70251 -0.000677 0.027607 0.007312 1.37545 9.49920 1.90796 -0.025174 0.019017 0.024365 4.17923 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-0.006132 -0.012222 -0.007925 7.36861 1.89927 4.38953 -0.006230 0.009884 -0.002140 7.52477 14.31267 3.89220 0.002868 -0.021426 -0.003162 7.02093 2.91174 3.23093 -0.008272 0.000246 -0.009282 7.03652 13.17264 2.90056 -0.013155 -0.001924 -0.006993 5.88162 0.02654 7.41252 -0.001642 0.006603 -0.000506 4.34299 15.95963 7.36425 0.002139 0.009551 0.009248 ----------------------------------------------------------------------------------- total drift: -0.001108 0.018846 0.012749 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7555259662 eV energy without entropy= -680.7555259662 energy(sigma->0) = -680.75552597 d Force = 0.2434376E-03[-0.109E-04, 0.498E-03] d Energy = 0.2280079E-03 0.154E-04 d Force =-0.4803984E+01[-0.480E+01,-0.481E+01] d Ewald =-0.4803984E+01 0.200E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1039977E-03 (-0.2135774E-01) number of electron 559.9999995 magnetization augmentation part 34.7828453 magnetization free energy = -0.671202652544E+03 energy without entropy= -0.671202652544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4657098E-03 (-0.5267148E-03) number of electron 559.9999995 magnetization augmentation part 34.7826731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9277 0.9277 free energy = -0.671203118254E+03 energy without entropy= -0.671203118254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2557194E-04 (-0.1236299E-04) number of electron 559.9999995 magnetization augmentation part 34.7827197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 1.1488 1.4174 free energy = -0.671203092682E+03 energy without entropy= -0.671203092682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4080255E-05 (-0.9554370E-05) number of electron 559.9999995 magnetization augmentation part 34.7827197 magnetization free energy = -0.671203088602E+03 energy without entropy= -0.671203088602E+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 -39.0763 2 -39.1640 3 -38.4789 4 -38.8737 5 -38.4982 6 -38.6844 7 -38.8071 8 -38.6441 9 -42.9792 10 -42.7364 11 -43.0945 12 -43.4640 13 -43.6637 14 -43.5599 15 -43.4018 16 -43.3945 17 -98.3712 18 -98.3541 19 -98.3237 20 -98.6489 21 -98.9645 22 -98.3401 23 -98.0041 24 -97.8031 25 -97.5429 26 -96.9961 27 -96.8300 28 -97.4586 29 -96.8462 30 -96.5976 31 -97.6430 32 -97.2147 33 -78.1699 34 -78.0256 35 -77.8870 36 -78.0990 37 -78.2561 38 -77.7570 39 -77.6849 40 -77.9889 41 -77.6797 42 -78.4196 43 -78.1189 44 -78.5945 45 -78.0465 46 -78.0907 47 -77.7068 48 -78.0542 49 -79.5564 50 -79.6224 51 -78.9572 52 -78.5821 53 -78.7388 54 -79.2128 55 -78.8118 56 -78.3180 57 -78.7226 58 -78.9776 59 -79.5162 60 -77.7267 61 -77.4910 62 -78.6396 63 -77.5124 64 -78.4198 65 -78.0485 66 -78.6736 67 -78.1059 68 -77.4195 69 -77.4891 70 -77.9349 71 -77.4058 72 -78.5709 73 -78.0356 74 -77.5469 75 -77.3596 76 -77.8500 77 -78.9890 78 -78.6921 79 -79.2134 80 -79.1256 81 -79.5117 82 -77.8625 83 -78.4782 84 -78.5297 85 -78.6382 86 -78.8333 87 -42.5133 88 -43.2341 89 -42.7021 90 -43.3611 91 -42.3839 92 -42.4026 93 -42.2932 94 -41.4948 95 -41.9314 96 -41.9244 97 -42.0767 98 -43.1237 99 -42.0831 100 -41.9533 101 -41.8931 102 -41.7105 103 -42.3383 104 -42.5715 105 -41.8402 106 -42.4556 107 -42.7189 108 -43.0450 109 -41.4610 110 -42.0092 111 -41.9466 112 -42.3566 113 -42.1850 114 -42.4621 115 -41.9316 116 -41.9370 117 -42.3261 118 -42.4353 119 -42.5882 120 -43.2938 121 -41.2569 122 -42.5654 123 -41.5303 124 -40.7908 125 -41.9608 126 -42.2157 127 -41.7500 128 -41.6016 129 -42.4053 130 -42.3027 E-fermi : -3.4966 XC(G=0): -4.1583 alpha+bet : -3.3226 Fermi energy: -3.4966069501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8880 2.00000 2 -31.8095 2.00000 3 -31.5998 2.00000 4 -31.5412 2.00000 5 -31.3974 2.00000 6 -31.3789 2.00000 7 -31.2364 2.00000 8 -31.2311 2.00000 9 -27.3980 2.00000 10 -27.0142 2.00000 11 -26.8030 2.00000 12 -26.7060 2.00000 13 -26.6756 2.00000 14 -26.6647 2.00000 15 -26.3119 2.00000 16 -26.2237 2.00000 17 -24.3876 2.00000 18 -24.1365 2.00000 19 -24.1153 2.00000 20 -24.0282 2.00000 21 -23.9158 2.00000 22 -23.7407 2.00000 23 -23.7263 2.00000 24 -23.7129 2.00000 25 -23.6498 2.00000 26 -23.6266 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102181.08904101172.83493************ 702.11679 -69.21317 610.27644 Hartree111205.41139110404.61757************ 433.63279 -58.50368 310.15870 E(xc) -2505.82362 -2506.50822 -2507.39081 0.81447 0.53252 2.01150 Local ************************207119.46137 -1101.34097 147.47398 -842.23859 n-local -668.63549 -677.51693 -681.39957 5.89639 -1.20800 1.12855 augment 154.08442 156.79396 165.05472 -1.95727 -0.88461 -4.66189 Kinetic 10166.71653 10219.46566 10312.20704 -41.87802 -18.30984 -76.64146 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.12391 -10.85356 -8.19409 0.27839 0.24277 0.51653 ------------------------------------------------------------------------------------- Total -5.27525 -3.63556 -3.22580 -2.43744 0.12995 0.54977 in kB -2.38366 -1.64276 -1.45760 -1.10138 0.05872 0.24842 external pressure = -1.83 kB Pullay stress = 0.00 kB VOLUME and 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0.489E+01 0.168E+01 0.529E+01 0.646E-03 -.117E-03 0.649E-03 -.596E+02 0.983E+01 -.387E+02 0.662E+02 -.111E+02 0.343E+02 -.664E+01 0.131E+01 0.432E+01 0.723E-04 0.284E-03 0.364E-03 0.528E+02 0.166E+02 -.253E+02 -.587E+02 -.189E+02 0.207E+02 0.597E+01 0.223E+01 0.464E+01 0.497E-03 0.198E-03 0.271E-03 ----------------------------------------------------------------------------------------------- 0.513E+02 -.429E+01 0.130E+02 -.355E-13 -.135E-11 -.159E-11 -.512E+02 0.432E+01 -.131E+02 -.221E-01 -.270E-02 0.412E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23003 8.26501 3.87283 -0.001965 -0.009920 0.004422 5.34821 7.89173 6.45053 0.003053 0.003394 -0.001801 5.61671 13.12823 5.99593 -0.006251 -0.001737 -0.004066 5.74804 2.86503 6.63518 -0.000448 -0.001988 0.003944 0.07414 0.05573 6.19863 -0.005698 0.010770 0.006306 3.76361 0.23449 3.60459 -0.002246 0.002642 0.000447 2.87454 4.84293 4.23578 0.004154 -0.002743 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0.004569 -0.005659 0.002214 8.63531 2.69493 6.67778 0.005443 -0.007623 0.006793 4.33087 10.59189 6.69363 0.004213 -0.019717 -0.024184 4.17007 5.28298 6.69111 0.003390 -0.005110 0.007854 0.57144 7.23613 8.80442 -0.001324 -0.006869 0.013882 2.89462 7.29546 22.93820 0.008130 0.005416 0.009321 7.32859 11.04553 5.29527 -0.006323 0.008308 0.010184 7.40739 5.17843 5.91429 0.006902 0.001302 0.005355 2.26358 15.22662 9.26772 -0.014635 -0.001276 0.004415 2.82044 1.72651 9.76727 -0.000785 -0.011820 0.000388 6.87898 11.31053 10.05668 0.014297 0.002661 -0.001562 7.21400 5.67388 8.45318 0.003890 -0.003616 -0.017598 0.51357 11.13204 6.15983 0.007852 0.017266 -0.003329 0.74097 5.13847 6.08843 -0.005985 0.004271 -0.004532 3.24114 7.39838 2.79204 0.006698 0.013108 0.006911 4.55194 4.47288 1.08059 0.001015 0.026131 -0.010126 3.48051 11.90451 1.90412 0.014629 0.017407 -0.002423 8.58359 4.70212 1.44464 0.006145 -0.009971 0.016889 8.59521 9.84968 1.43921 0.027244 0.000510 0.035534 1.35179 5.32487 1.85976 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0.61065 1.26004 0.15786 -0.010225 0.007023 -0.003974 0.05820 14.30906 0.15945 -0.010494 -0.004601 -0.003487 2.20766 1.29420 0.25347 -0.002151 -0.004870 -0.014472 1.25762 15.38104 0.17106 -0.004865 -0.011141 -0.006397 7.36806 1.89944 4.38940 -0.005010 0.009680 -0.000102 7.52447 14.31261 3.89217 0.003282 -0.012369 0.001460 7.02077 2.91166 3.23083 -0.006735 0.002021 -0.005480 7.03610 13.17298 2.90067 -0.008491 -0.002689 -0.002634 5.88122 0.02711 7.41264 0.002025 0.004640 -0.004452 4.34267 15.96020 7.36435 -0.004763 0.005782 0.002188 ----------------------------------------------------------------------------------- total drift: -0.013771 0.025910 0.004456 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7561561727 eV energy without entropy= -680.7561561727 energy(sigma->0) = -680.75615617 d Force = 0.5815581E-03[ 0.390E-03, 0.773E-03] d Energy = 0.6302065E-03-0.486E-04 d Force =-0.7229193E+01[-0.723E+01,-0.723E+01] d Ewald =-0.7229193E+01 0.314E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000630 1 .order -0.000582 -0.000773 -0.000390 (g-gl).g = 0.375E-02 g.g = 0.315E-02 gl.gl = 0.306E-02 g(Force) = 0.315E-02 g(Stress)= 0.000E+00 ortho =-0.340E-04 gamma = 1.22733 trial = 0.24839 opt step = 0.36731 (harmonic = 0.50134) maximal distance =0.00214289 next E = -680.756255 (d E = -0.00073) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3720035E-04 (-0.4947623E-02) number of electron 559.9999995 magnetization augmentation part 34.7829957 magnetization free energy = -0.671203055482E+03 energy without entropy= -0.671203055482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1058487E-03 (-0.1262529E-03) number of electron 559.9999995 magnetization augmentation part 34.7828815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9323 0.9323 free energy = -0.671203161331E+03 energy without entropy= -0.671203161331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7130788E-05 (-0.3345016E-05) number of electron 559.9999995 magnetization augmentation part 34.7828815 magnetization free energy = -0.671203154200E+03 energy without entropy= -0.671203154200E+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 -39.0764 2 -39.1642 3 -38.4786 4 -38.8742 5 -38.4978 6 -38.6840 7 -38.8069 8 -38.6442 9 -42.9793 10 -42.7361 11 -43.0944 12 -43.4638 13 -43.6631 14 -43.5607 15 -43.4022 16 -43.3945 17 -98.3709 18 -98.3541 19 -98.3237 20 -98.6493 21 -98.9640 22 -98.3407 23 -98.0042 24 -97.8030 25 -97.5435 26 -96.9964 27 -96.8293 28 -97.4584 29 -96.8458 30 -96.5978 31 -97.6432 32 -97.2148 33 -78.1689 34 -78.0258 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0.166E+02 -.253E+02 -.588E+02 -.189E+02 0.206E+02 0.598E+01 0.223E+01 0.464E+01 0.506E-03 0.163E-04 0.251E-03 ----------------------------------------------------------------------------------------------- 0.512E+02 -.429E+01 0.130E+02 -.881E-12 -.696E-12 0.458E-11 -.511E+02 0.429E+01 -.130E+02 -.419E-01 0.266E-01 -.835E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22998 8.26485 3.87309 -0.001742 -0.009991 0.004043 5.34839 7.89177 6.45043 0.002852 0.003716 -0.001805 5.61667 13.12828 5.99580 -0.006643 -0.001864 -0.003939 5.74815 2.86511 6.63545 -0.000977 -0.002486 0.003286 0.07408 0.05598 6.19859 -0.004858 0.010290 0.006149 3.76328 0.23472 3.60466 -0.001727 0.002039 0.000683 2.87470 4.84268 4.23578 0.003938 -0.002752 -0.000631 2.74169 10.91358 4.48166 -0.004633 -0.006575 0.002171 8.96909 12.21919 4.74725 0.001007 0.004189 0.006757 8.86561 4.02809 5.09888 0.001179 -0.001064 0.002549 1.87750 13.15588 1.56736 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-0.004280 -0.010235 -0.005625 7.36779 1.89952 4.38934 -0.004640 0.009644 0.000884 7.52433 14.31258 3.89215 0.003470 -0.008188 0.003559 7.02070 2.91162 3.23079 -0.006192 0.002958 -0.003633 7.03590 13.17314 2.90072 -0.006779 -0.002988 -0.000887 5.88103 0.02738 7.41270 0.003596 0.003754 -0.006378 4.34252 15.96047 7.36440 -0.008009 0.004163 -0.001036 ----------------------------------------------------------------------------------- total drift: -0.008015 0.019883 0.010331 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7563640468 eV energy without entropy= -680.7563640468 energy(sigma->0) = -680.75636405 d Force = 0.1786781E-03[ 0.171E-03, 0.187E-03] d Energy = 0.2078741E-03-0.292E-04 d Force =-0.3459994E+01[-0.346E+01,-0.346E+01] d Ewald =-0.3459994E+01 0.447E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4352916E-03 (-0.1948750E-01) number of electron 559.9999996 magnetization augmentation part 34.7833735 magnetization free energy = -0.671202726039E+03 energy without entropy= -0.671202726039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3993208E-03 (-0.4652355E-03) number of electron 559.9999996 magnetization augmentation part 34.7832047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9484 0.9484 free energy = -0.671203125360E+03 energy without entropy= -0.671203125360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2105101E-04 (-0.1225991E-04) number of electron 559.9999996 magnetization augmentation part 34.7832463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 1.1611 1.4079 free energy = -0.671203104309E+03 energy without entropy= -0.671203104309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4683949E-05 (-0.8125481E-05) number of electron 559.9999996 magnetization augmentation part 34.7832463 magnetization free energy = -0.671203099625E+03 energy without entropy= -0.671203099625E+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 -39.0766 2 -39.1644 3 -38.4776 4 -38.8752 5 -38.4967 6 -38.6830 7 -38.8065 8 -38.6440 9 -42.9794 10 -42.7354 11 -43.0938 12 -43.4631 13 -43.6615 14 -43.5626 15 -43.4037 16 -43.3944 17 -98.3705 18 -98.3533 19 -98.3237 20 -98.6510 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102192.55029101181.95868************ 702.06882 -66.88586 609.88030 Hartree111216.20523110414.51336************ 433.25849 -56.85168 309.83687 E(xc) -2505.83010 -2506.52127 -2507.40282 0.81239 0.53209 2.01218 Local ************************207139.77939 -1100.83674 143.47391 -841.51569 n-local -668.64674 -677.57024 -681.40733 5.92350 -1.17332 1.12243 augment 154.07874 156.80424 165.05980 -1.95682 -0.88268 -4.66394 Kinetic 10166.59810 10219.66801 10312.31025 -41.90126 -18.31457 -76.67084 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.12392 -10.85269 -8.19434 0.27813 0.24311 0.51661 ------------------------------------------------------------------------------------- Total -5.21889 -3.61101 -3.18783 -2.35349 0.14102 0.51793 in kB -2.35820 -1.63167 -1.44045 -1.06344 0.06372 0.23403 external pressure = -1.81 kB Pullay stress = 0.00 kB VOLUME and 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0.488E+01 0.167E+01 0.528E+01 0.592E-03 -.178E-03 0.403E-03 -.596E+02 0.981E+01 -.387E+02 0.663E+02 -.111E+02 0.343E+02 -.665E+01 0.131E+01 0.432E+01 0.996E-04 0.373E-03 0.400E-03 0.528E+02 0.166E+02 -.253E+02 -.588E+02 -.189E+02 0.206E+02 0.598E+01 0.223E+01 0.464E+01 0.559E-03 0.251E-03 0.288E-03 ----------------------------------------------------------------------------------------------- 0.510E+02 -.430E+01 0.130E+02 -.448E-12 0.316E-12 -.313E-11 -.510E+02 0.432E+01 -.130E+02 -.249E-01 -.104E-02 0.132E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22989 8.26454 3.87362 -0.001710 -0.010869 0.004968 5.34874 7.89186 6.45023 0.002271 0.003825 -0.002120 5.61657 13.12839 5.99554 -0.006441 -0.001671 -0.002356 5.74837 2.86527 6.63600 -0.001013 -0.003093 0.002765 0.07397 0.05648 6.19850 -0.004582 0.009615 0.006263 3.76263 0.23517 3.60482 -0.001536 0.001668 0.001386 2.87500 4.84216 4.23576 0.003703 -0.002988 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-0.001294 0.004797 0.61071 1.25996 0.15723 -0.007487 0.007979 -0.002414 0.05764 14.30887 0.15883 -0.000292 -0.004880 -0.001195 2.20764 1.29420 0.25280 0.011538 0.004851 -0.006653 1.25735 15.38032 0.17072 -0.003210 -0.008653 -0.004389 7.36726 1.89968 4.38921 -0.003830 0.009670 0.002907 7.52405 14.31252 3.89212 0.003766 0.000606 0.008095 7.02055 2.91155 3.23070 -0.004793 0.004681 0.000358 7.03550 13.17347 2.90082 -0.002160 -0.003515 0.003639 5.88065 0.02793 7.41282 0.007255 0.001879 -0.010545 4.34221 15.96102 7.36449 -0.015113 0.000612 -0.007919 ----------------------------------------------------------------------------------- total drift: -0.010011 0.020795 0.002635 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7565943097 eV energy without entropy= -680.7565943097 energy(sigma->0) = -680.75659431 d Force = 0.1763683E-03[ 0.115E-04, 0.341E-03] d Energy = 0.2302629E-03-0.539E-04 d Force =-0.6917459E+01[-0.692E+01,-0.692E+01] d Ewald =-0.6917458E+01-0.621E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1432325E-03 (-0.2958725E-01) number of electron 559.9999997 magnetization augmentation part 34.7841974 magnetization free energy = -0.671203247541E+03 energy without entropy= -0.671203247541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6538799E-03 (-0.7731482E-03) number of electron 559.9999997 magnetization augmentation part 34.7836559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9526 0.9526 free energy = -0.671203901421E+03 energy without entropy= -0.671203901421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4658337E-04 (-0.2204302E-04) number of electron 559.9999997 magnetization augmentation part 34.7839048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 1.0476 1.6926 free energy = -0.671203854838E+03 energy without entropy= -0.671203854838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7034811E-05 (-0.1827433E-04) number of electron 559.9999997 magnetization augmentation part 34.7841618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2933 2.0128 0.9336 0.9336 free energy = -0.671203847803E+03 energy without entropy= -0.671203847803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2581102E-05 (-0.3268206E-05) number of electron 559.9999997 magnetization augmentation part 34.7841618 magnetization free energy = -0.671203845222E+03 energy without entropy= -0.671203845222E+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 -39.0747 2 -39.1642 3 -38.4765 4 -38.8747 5 -38.4964 6 -38.6826 7 -38.8073 8 -38.6441 9 -42.9785 10 -42.7353 11 -43.0964 12 -43.4661 13 -43.6618 14 -43.5649 15 -43.4049 16 -43.3948 17 -98.3673 18 -98.3535 19 -98.3241 20 -98.6487 21 -98.9632 22 -98.3392 23 -98.0045 24 -97.8033 25 -97.5462 26 -96.9972 27 -96.8280 28 -97.4587 29 -96.8439 30 -96.5966 31 -97.6434 32 -97.2142 33 -78.1712 34 -78.0240 35 -77.8849 36 -78.1008 37 -78.2510 38 -77.7547 39 -77.6814 40 -77.9845 41 -77.6791 42 -78.4191 43 -78.1229 44 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0.405E-04 ----------------------------------------------------------------------------------------------- 0.510E+02 -.454E+01 0.134E+02 0.561E-12 -.149E-12 0.717E-11 -.510E+02 0.456E+01 -.134E+02 -.656E-03 0.302E-02 -.389E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22976 8.26402 3.87429 -0.000758 -0.010772 0.003964 5.34917 7.89201 6.44997 0.002056 0.004404 -0.001390 5.61637 13.12848 5.99522 -0.005601 -0.001458 -0.001515 5.74860 2.86541 6.63666 0.001144 -0.003306 0.004247 0.07377 0.05718 6.19850 -0.005625 0.007050 0.006670 3.76188 0.23570 3.60502 -0.000609 0.001110 0.002040 2.87539 4.84155 4.23573 0.003526 -0.003377 -0.000637 2.74157 10.91228 4.48173 -0.004513 -0.007361 0.001824 8.96935 12.21858 4.74678 -0.002328 0.007259 0.008418 8.86536 4.02872 5.09964 -0.000617 -0.004308 -0.003496 1.87562 13.15606 1.57046 -0.023592 0.005021 0.010129 1.75629 2.88792 8.54740 -0.008935 -0.001051 -0.015584 1.67708 7.59578 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-0.000850 0.003459 0.006216 3.99976 6.78472 2.64159 0.001882 -0.003978 0.008704 7.65915 1.86844 0.77523 -0.004873 0.006734 0.009743 7.84298 1.24706 22.37384 0.017906 0.012637 0.000978 5.04298 15.23887 9.27735 -0.010943 0.009324 -0.008839 3.82136 14.55112 9.96996 0.003761 -0.003959 -0.011860 1.40214 2.58015 4.96621 -0.002179 -0.005530 0.008236 1.75120 13.63376 4.65046 0.013521 0.000937 -0.013016 0.58072 2.08307 3.72258 -0.010079 -0.009813 0.000281 0.74365 14.33359 3.69089 0.006378 -0.000809 -0.004416 6.25299 7.48588 0.39998 0.007611 0.007531 0.001244 5.16410 9.06049 1.52675 -0.004517 0.006969 0.000720 7.76178 7.04170 0.60954 -0.008919 0.000993 0.007410 5.34125 9.57165 0.06234 -0.005338 0.000119 0.004917 0.61065 1.26002 0.15673 0.003536 0.001748 -0.005087 0.05722 14.30864 0.15835 0.013062 -0.003704 0.001025 2.20780 1.29428 0.25219 0.008271 0.002233 -0.008616 1.25709 15.37965 0.17040 0.000103 0.003014 -0.003017 7.36661 1.90001 4.38912 -0.004087 0.001367 0.006557 7.52379 14.31247 3.89221 0.004144 0.005924 0.010895 7.02031 2.91153 3.23060 -0.003997 0.005991 0.005102 7.03501 13.17378 2.90099 -0.000603 -0.004345 0.005681 5.88034 0.02857 7.41278 -0.001097 0.002950 -0.004693 4.34164 15.96163 7.36447 -0.007681 0.002943 -0.001750 ----------------------------------------------------------------------------------- total drift: -0.003685 0.027328 -0.001299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7575644436 eV energy without entropy= -680.7575644436 energy(sigma->0) = -680.75756444 d Force = 0.9195732E-03[ 0.664E-03, 0.118E-02] d Energy = 0.9701338E-03-0.506E-04 d Force =-0.8646820E+01[-0.864E+01,-0.865E+01] d Ewald =-0.8646820E+01-0.354E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000970 1 .order -0.000920 -0.001175 -0.000664 (g-gl).g = 0.262E-02 g.g = 0.363E-02 gl.gl = 0.315E-02 g(Force) = 0.363E-02 g(Stress)= 0.000E+00 ortho = 0.485E-04 gamma = 0.82921 trial = 0.31974 opt step = 0.52932 (harmonic = 0.73531) maximal distance =0.00283488 next E = -680.757796 (d E = -0.00120) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1120285E-03 (-0.1265679E-01) number of electron 559.9999998 magnetization augmentation part 34.7846216 magnetization free energy = -0.671203735774E+03 energy without entropy= -0.671203735774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2843934E-03 (-0.3303676E-03) number of electron 559.9999998 magnetization augmentation part 34.7842493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9746 0.9746 free energy = -0.671204020168E+03 energy without entropy= -0.671204020168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1944016E-04 (-0.8876235E-05) number of electron 559.9999998 magnetization augmentation part 34.7844281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4001 1.0343 1.7659 free energy = -0.671204000728E+03 energy without entropy= -0.671204000728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2107699E-05 (-0.7299456E-05) number of electron 559.9999998 magnetization augmentation part 34.7844281 magnetization free energy = -0.671203998620E+03 energy without entropy= -0.671203998620E+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 -39.0730 2 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251755 Edisp (eV): -9.55387 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102204.69901101196.39962************ 702.33591 -64.18727 609.55378 Hartree111229.26340110427.95519************ 433.21864 -55.00965 309.43223 E(xc) -2505.85590 -2506.54321 -2507.42788 0.81061 0.53199 2.01339 Local ************************207164.23095 -1100.99800 138.89447 -840.84726 n-local -668.71160 -677.57964 -681.42158 5.94976 -1.12621 1.16194 augment 154.09426 156.81619 165.06734 -1.96052 -0.87921 -4.65599 Kinetic 10166.86486 10219.75199 10312.41082 -41.96597 -18.34691 -76.66566 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.12833 -10.85232 -8.19703 0.27776 0.24419 0.51658 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-0.001363 0.74388 14.33382 3.69045 0.001861 0.006659 -0.004248 6.25309 7.48596 0.40024 0.005285 0.011246 0.001254 5.16404 9.06038 1.52679 -0.004360 0.006993 -0.001826 7.76189 7.04180 0.60980 -0.009342 0.001299 0.007892 5.34074 9.57183 0.06235 -0.004499 0.001013 0.005084 0.61060 1.26006 0.15640 0.010839 -0.002360 -0.006891 0.05695 14.30850 0.15804 0.021712 -0.002959 0.002329 2.20791 1.29433 0.25179 0.006186 0.000616 -0.009699 1.25693 15.37921 0.17019 0.002462 0.010658 -0.002072 7.36618 1.90022 4.38906 -0.003992 -0.004304 0.008990 7.52363 14.31243 3.89226 0.004456 0.009492 0.012711 7.02015 2.91152 3.23054 -0.003204 0.006780 0.008049 7.03470 13.17398 2.90111 0.000780 -0.004986 0.007120 5.88014 0.02898 7.41276 -0.006475 0.003712 -0.000723 4.34127 15.96204 7.36446 -0.002417 0.004364 0.002299 ----------------------------------------------------------------------------------- total drift: -0.008494 0.028837 -0.003196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7578651546 eV energy without entropy= -680.7578651546 energy(sigma->0) = -680.75786515 d Force = 0.2665361E-03[ 0.978E-04, 0.435E-03] d Energy = 0.3007110E-03-0.342E-04 d Force =-0.5665650E+01[-0.566E+01,-0.567E+01] d Ewald =-0.5665650E+01-0.537E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1368057E-04 (-0.2260228E-01) number of electron 559.9999999 magnetization augmentation part 34.7845865 magnetization free energy = -0.671203987047E+03 energy without entropy= -0.671203987047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4908246E-03 (-0.6111173E-03) number of electron 559.9999999 magnetization augmentation part 34.7844469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9692 0.9692 free energy = -0.671204477872E+03 energy without entropy= -0.671204477872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3754791E-04 (-0.1991686E-04) number of electron 559.9999999 magnetization augmentation part 34.7844877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 1.0346 1.6300 free energy = -0.671204440324E+03 energy without entropy= -0.671204440324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4972426E-05 (-0.1453899E-04) number of electron 559.9999999 magnetization augmentation part 34.7845701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2595 1.9518 0.9133 0.9133 free energy = -0.671204435351E+03 energy without entropy= -0.671204435351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2069493E-05 (-0.2315873E-05) number of electron 559.9999999 magnetization augmentation part 34.7845701 magnetization free energy = -0.671204433282E+03 energy without entropy= -0.671204433282E+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 -39.0738 2 -39.1642 3 -38.4767 4 -38.8754 5 -38.4969 6 -38.6821 7 -38.8075 8 -38.6446 9 -42.9793 10 -42.7359 11 -43.0954 12 -43.4677 13 -43.6618 14 -43.5677 15 -43.4035 16 -43.3960 17 -98.3661 18 -98.3548 19 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102210.83687101202.16980************ 702.05360 -63.51010 608.89481 Hartree111235.11059110434.00750************ 433.22288 -54.45341 309.25384 E(xc) -2505.85994 -2506.54422 -2507.42924 0.80924 0.53096 2.01349 Local ************************207175.38012 -1100.78030 137.59250 -840.05709 n-local -668.68901 -677.60734 -681.39687 5.95277 -1.11515 1.12859 augment 154.09979 156.81319 165.06212 -1.96195 -0.87705 -4.65579 Kinetic 10166.98024 10219.77455 10312.33582 -41.96571 -18.32921 -76.60476 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.12943 -10.85119 -8.19765 0.27736 0.24465 0.51738 ------------------------------------------------------------------------------------- Total -5.14802 -3.46818 -3.11771 -2.39210 0.08319 0.49047 in kB -2.32618 -1.56713 -1.40876 -1.08089 0.03759 0.22162 external pressure = -1.77 kB Pullay stress = 0.00 kB VOLUME and 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0.15589 0.003704 0.000207 -0.003808 0.05700 14.30828 0.15771 -0.004335 -0.004832 -0.001384 2.20815 1.29440 0.25116 -0.007609 -0.009030 -0.017243 1.25678 15.37888 0.16991 0.000908 0.008116 0.000389 7.36561 1.90040 4.38914 -0.003224 0.000886 0.007962 7.52351 14.31256 3.89255 0.007211 -0.004702 0.007848 7.01991 2.91163 3.23060 -0.006781 0.008157 0.002559 7.03434 13.17413 2.90136 -0.004385 -0.006902 0.000340 5.87979 0.02954 7.41273 -0.008844 0.003281 0.001195 4.34078 15.96259 7.36448 0.004228 0.006627 0.008072 ----------------------------------------------------------------------------------- total drift: -0.025790 0.020809 0.006528 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7586748037 eV energy without entropy= -680.7586748037 energy(sigma->0) = -680.75867480 d Force = 0.7751416E-03[ 0.518E-03, 0.103E-02] d Energy = 0.8096491E-03-0.345E-04 d Force =-0.6483469E+01[-0.648E+01,-0.649E+01] d Ewald =-0.6483470E+01 0.296E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000810 1 .order -0.000775 -0.001032 -0.000518 (g-gl).g = 0.247E-02 g.g = 0.254E-02 gl.gl = 0.363E-02 g(Force) = 0.254E-02 g(Stress)= 0.000E+00 ortho = 0.467E-03 gamma = 0.68032 trial = 0.36166 opt step = 0.72559 (harmonic = 0.72559) maximal distance =0.00297798 next E = -680.758901 (d E = -0.00104) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6238978E-03 (-0.2278110E-01) number of electron 560.0000000 magnetization augmentation part 34.7845574 magnetization free energy = -0.671203811453E+03 energy without entropy= -0.671203811453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4968169E-03 (-0.6091463E-03) number of electron 560.0000000 magnetization augmentation part 34.7844517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 0.9792 free energy = -0.671204308270E+03 energy without entropy= -0.671204308270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4028720E-04 (-0.1822534E-04) number of electron 560.0000000 magnetization augmentation part 34.7844912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 1.0309 1.6726 free energy = -0.671204267983E+03 energy without entropy= -0.671204267983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6001384E-05 (-0.1311693E-04) number of electron 560.0000000 magnetization augmentation part 34.7845692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2813 1.9900 0.9270 0.9270 free energy = -0.671204261982E+03 energy without entropy= -0.671204261982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1890352E-05 (-0.2070287E-05) number of electron 560.0000000 magnetization augmentation part 34.7845692 magnetization free energy = -0.671204260091E+03 energy without entropy= -0.671204260091E+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 -39.0752 2 -39.1647 3 -38.4783 4 -38.8774 5 -38.4978 6 -38.6815 7 -38.8064 8 -38.6452 9 -42.9818 10 -42.7366 11 -43.0914 12 -43.4669 13 -43.6610 14 -43.5691 15 -43.4007 16 -43.3976 17 -98.3674 18 -98.3569 19 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0.61088 1.26007 0.15538 -0.003609 0.002585 -0.000798 0.05706 14.30805 0.15738 -0.030796 -0.006750 -0.005212 2.20838 1.29447 0.25052 -0.021693 -0.018884 -0.024908 1.25663 15.37854 0.16963 -0.000839 0.005335 0.002935 7.36503 1.90058 4.38922 -0.002495 0.006344 0.006749 7.52339 14.31268 3.89285 0.009836 -0.018994 0.002924 7.01967 2.91173 3.23067 -0.010522 0.009464 -0.003153 7.03398 13.17428 2.90162 -0.009810 -0.008907 -0.006567 5.87943 0.03010 7.41269 -0.011401 0.002730 0.003025 4.34030 15.96314 7.36451 0.010703 0.008912 0.013907 ----------------------------------------------------------------------------------- total drift: -0.022165 0.021594 0.011573 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7588798262 eV energy without entropy= -680.7588798262 energy(sigma->0) = -680.75887983 d Force = 0.2167550E-03[-0.876E-04, 0.521E-03] d Energy = 0.2050225E-03 0.117E-04 d Force =-0.6520907E+01[-0.652E+01,-0.652E+01] d Ewald =-0.6520908E+01 0.109E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6976213E-04 (-0.7013162E-02) number of electron 560.0000000 magnetization augmentation part 34.7841384 magnetization free energy = -0.671204192220E+03 energy without entropy= -0.671204192220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1497316E-03 (-0.1812093E-03) number of electron 560.0000000 magnetization augmentation part 34.7842958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8535 0.8535 free energy = -0.671204341951E+03 energy without entropy= -0.671204341951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7814444E-05 (-0.5169365E-05) number of electron 560.0000000 magnetization augmentation part 34.7842958 magnetization free energy = -0.671204334137E+03 energy without entropy= -0.671204334137E+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 -39.0755 2 -39.1650 3 -38.4786 4 -38.8779 5 -38.4983 6 -38.6813 7 -38.8061 8 -38.6454 9 -42.9825 10 -42.7368 11 -43.0910 12 -43.4670 13 -43.6607 14 -43.5694 15 -43.4004 16 -43.3979 17 -98.3683 18 -98.3578 19 -98.3255 20 -98.6454 21 -98.9626 22 -98.3377 23 -98.0076 24 -97.7991 25 -97.5520 26 -96.9988 27 -96.8284 28 -97.4636 29 -96.8464 30 -96.5986 31 -97.6402 32 -97.2142 33 -78.1781 34 -78.0196 35 -77.8856 36 -78.0996 37 -78.2513 38 -77.7748 39 -77.6808 40 -77.9850 41 -77.6780 42 -78.4178 43 -78.1130 44 -78.5953 45 -78.0513 46 -78.0888 47 -77.7143 48 -78.0583 49 -79.5588 50 -79.6248 51 -78.9548 52 -78.5789 53 -78.7359 54 -79.2125 55 -78.8097 56 -78.3253 57 -78.7245 58 -78.9813 59 -79.5118 60 -77.7318 61 -77.4829 62 -78.6346 63 -77.5128 64 -78.4173 65 -78.0452 66 -78.6702 67 -78.1103 68 -77.4279 69 -77.4830 70 -77.9311 71 -77.4047 72 -78.5711 73 -78.0351 74 -77.5453 75 -77.3608 76 -77.8479 77 -78.9887 78 -78.6896 79 -79.2248 80 -79.1216 81 -79.5064 82 -77.8565 83 -78.4777 84 -78.5241 85 -78.6368 86 -78.8377 87 -42.5155 88 -43.2371 89 -42.7059 90 -43.3605 91 -42.3810 92 -42.4041 93 -42.2899 94 -41.4880 95 -41.9377 96 -41.9222 97 -42.0739 98 -43.1248 99 -42.0842 100 -41.9543 101 -41.8920 102 -41.7130 103 -42.3453 104 -42.5756 105 -41.8333 106 -42.4595 107 -42.7191 108 -43.0449 109 -41.4584 110 -42.0146 111 -41.9441 112 -42.3580 113 -42.1810 114 -42.4531 115 -41.9218 116 -41.9454 117 -42.3245 118 -42.4301 119 -42.5834 120 -43.2885 121 -41.2499 122 -42.5705 123 -41.5202 124 -40.7958 125 -41.9573 126 -42.2130 127 -41.7428 128 -41.6015 129 -42.4050 130 -42.3007 E-fermi : -3.4976 XC(G=0): -4.1653 alpha+bet : -3.3226 Fermi energy: -3.4975589931 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8891 2.00000 2 -31.8088 2.00000 3 -31.6040 2.00000 4 -31.5402 2.00000 5 -31.3947 2.00000 6 -31.3804 2.00000 7 -31.2365 2.00000 8 -31.2309 2.00000 9 -27.3883 2.00000 10 -27.0284 2.00000 11 -26.8069 2.00000 12 -26.7144 2.00000 13 -26.6821 2.00000 14 -26.6772 2.00000 15 -26.3022 2.00000 16 -26.2252 2.00000 17 -24.3851 2.00000 18 -24.1338 2.00000 19 -24.1180 2.00000 20 -24.0260 2.00000 21 -23.9146 2.00000 22 -23.7395 2.00000 23 -23.7299 2.00000 24 -23.7169 2.00000 25 -23.6462 2.00000 26 -23.6245 2.00000 27 -23.4424 2.00000 28 -23.4096 2.00000 29 -23.3879 2.00000 30 -23.3827 2.00000 31 -23.3538 2.00000 32 -23.3390 2.00000 33 -23.1921 2.00000 34 -23.1778 2.00000 35 -23.1559 2.00000 36 -23.1275 2.00000 37 -23.1170 2.00000 38 -22.9472 2.00000 39 -22.9082 2.00000 40 -22.9029 2.00000 41 -22.8278 2.00000 42 -22.7972 2.00000 43 -22.6735 2.00000 44 -22.6382 2.00000 45 -22.6115 2.00000 46 -22.5661 2.00000 47 -22.5645 2.00000 48 -22.5311 2.00000 49 -22.4855 2.00000 50 -22.4801 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2.00000 249 -4.7617 2.00000 250 -4.7431 2.00000 251 -4.7275 2.00000 252 -4.6847 2.00000 253 -4.6599 2.00000 254 -4.6235 2.00000 255 -4.6053 2.00000 256 -4.5778 2.00000 257 -4.5604 2.00000 258 -4.5472 2.00000 259 -4.5365 2.00000 260 -4.5013 2.00000 261 -4.4926 2.00000 262 -4.4682 2.00000 263 -4.4560 2.00000 264 -4.4099 2.00000 265 -4.3944 2.00000 266 -4.3725 2.00000 267 -4.3615 2.00000 268 -4.3497 2.00000 269 -4.3231 2.00000 270 -4.3020 2.00000 271 -4.2290 2.00000 272 -4.1921 2.00000 273 -4.1571 2.00000 274 -4.1004 2.00000 275 -4.0872 2.00000 276 -4.0844 2.00000 277 -4.0585 2.00000 278 -3.9004 2.00000 279 -3.8722 2.00000 280 -3.7687 2.00000 281 0.7279 0.00000 282 1.0714 0.00000 283 1.5786 0.00000 284 1.6396 0.00000 285 1.7553 0.00000 286 1.8846 0.00000 287 2.0492 0.00000 288 2.4333 0.00000 289 2.4819 0.00000 290 2.6355 0.00000 291 2.7611 0.00000 292 2.8350 0.00000 293 2.8756 0.00000 294 2.9034 0.00000 295 2.9631 0.00000 296 3.0081 0.00000 297 3.0479 0.00000 298 3.1104 0.00000 299 3.1748 0.00000 300 3.2017 0.00000 301 3.2237 0.00000 302 3.2492 0.00000 303 3.2719 0.00000 304 3.3460 0.00000 305 3.3721 0.00000 306 3.3957 0.00000 307 3.4026 0.00000 308 3.4869 0.00000 309 3.5067 0.00000 310 3.5552 0.00000 311 3.6017 0.00000 312 3.6208 0.00000 313 3.6365 0.00000 314 3.6497 0.00000 315 3.6935 0.00000 316 3.7088 0.00000 317 3.7621 0.00000 318 3.7910 0.00000 319 3.8311 0.00000 320 3.8636 0.00000 321 3.9075 0.00000 322 3.9407 0.00000 323 3.9902 0.00000 324 4.0242 0.00000 325 4.0473 0.00000 326 4.0694 0.00000 327 4.1056 0.00000 328 4.1399 0.00000 329 4.1611 0.00000 330 4.2142 0.00000 331 4.2522 0.00000 332 4.2657 0.00000 333 4.2772 0.00000 334 4.3087 0.00000 335 4.3270 0.00000 336 4.3611 0.00000 337 4.3846 0.00000 338 4.4037 0.00000 339 4.4246 0.00000 340 4.4395 0.00000 341 4.4602 0.00000 342 4.4881 0.00000 343 4.5119 0.00000 344 4.5237 0.00000 345 4.5658 0.00000 346 4.5731 0.00000 347 4.6056 0.00000 348 4.6248 0.00000 349 4.6440 0.00000 350 4.6714 0.00000 351 4.6889 0.00000 352 4.7178 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8891 2.00000 2 -31.8088 2.00000 3 -31.6040 2.00000 4 -31.5402 2.00000 5 -31.3947 2.00000 6 -31.3804 2.00000 7 -31.2365 2.00000 8 -31.2310 2.00000 9 -27.3883 2.00000 10 -27.0283 2.00000 11 -26.8070 2.00000 12 -26.7143 2.00000 13 -26.6821 2.00000 14 -26.6773 2.00000 15 -26.3023 2.00000 16 -26.2252 2.00000 17 -24.3860 2.00000 18 -24.1329 2.00000 19 -24.1186 2.00000 20 -24.0254 2.00000 21 -23.9159 2.00000 22 -23.7392 2.00000 23 -23.7308 2.00000 24 -23.7197 2.00000 25 -23.6475 2.00000 26 -23.6244 2.00000 27 -23.4437 2.00000 28 -23.4065 2.00000 29 -23.3864 2.00000 30 -23.3749 2.00000 31 -23.3568 2.00000 32 -23.3386 2.00000 33 -23.1907 2.00000 34 -23.1795 2.00000 35 -23.1532 2.00000 36 -23.1275 2.00000 37 -23.1167 2.00000 38 -22.9486 2.00000 39 -22.9147 2.00000 40 -22.9079 2.00000 41 -22.8171 2.00000 42 -22.7995 2.00000 43 -22.6645 2.00000 44 -22.6387 2.00000 45 -22.6122 2.00000 46 -22.5723 2.00000 47 -22.5663 2.00000 48 -22.5337 2.00000 49 -22.4855 2.00000 50 -22.4807 2.00000 51 -22.4627 2.00000 52 -22.4437 2.00000 53 -22.4336 2.00000 54 -22.3774 2.00000 55 -22.3364 2.00000 56 -22.3328 2.00000 57 -22.2992 2.00000 58 -22.2527 2.00000 59 -22.1801 2.00000 60 -22.0113 2.00000 61 -21.8598 2.00000 62 -21.7295 2.00000 63 -17.3426 2.00000 64 -17.1943 2.00000 65 -17.1519 2.00000 66 -16.8898 2.00000 67 -16.6662 2.00000 68 -16.4621 2.00000 69 -16.4205 2.00000 70 -16.2567 2.00000 71 -15.4590 2.00000 72 -15.3849 2.00000 73 -15.3469 2.00000 74 -15.3392 2.00000 75 -15.3139 2.00000 76 -15.2484 2.00000 77 -15.1306 2.00000 78 -15.1215 2.00000 79 -15.1128 2.00000 80 -15.1059 2.00000 81 -15.0625 2.00000 82 -15.0284 2.00000 83 -14.9618 2.00000 84 -14.9255 2.00000 85 -14.9080 2.00000 86 -14.8853 2.00000 87 -14.8728 2.00000 88 -14.8529 2.00000 89 -14.8333 2.00000 90 -14.7910 2.00000 91 -14.7710 2.00000 92 -14.7419 2.00000 93 -14.7184 2.00000 94 -14.6895 2.00000 95 -13.0458 2.00000 96 -12.9495 2.00000 97 -12.6485 2.00000 98 -12.6387 2.00000 99 -12.5355 2.00000 100 -12.3901 2.00000 101 -12.1949 2.00000 102 -12.1054 2.00000 103 -12.0143 2.00000 104 -11.7950 2.00000 105 -11.7854 2.00000 106 -11.7574 2.00000 107 -11.7336 2.00000 108 -11.6424 2.00000 109 -11.6051 2.00000 110 -11.5617 2.00000 111 -11.4373 2.00000 112 -11.4123 2.00000 113 -11.3403 2.00000 114 -11.2956 2.00000 115 -11.1830 2.00000 116 -11.0852 2.00000 117 -11.0537 2.00000 118 -11.0348 2.00000 119 -10.9912 2.00000 120 -10.9353 2.00000 121 -10.9221 2.00000 122 -10.7711 2.00000 123 -10.7551 2.00000 124 -10.6179 2.00000 125 -10.5727 2.00000 126 -10.4720 2.00000 127 -10.3427 2.00000 128 -10.2970 2.00000 129 -10.2835 2.00000 130 -10.2351 2.00000 131 -10.1395 2.00000 132 -10.1116 2.00000 133 -10.0710 2.00000 134 -9.9897 2.00000 135 -9.9788 2.00000 136 -9.8826 2.00000 137 -9.8008 2.00000 138 -9.7202 2.00000 139 -9.6559 2.00000 140 -9.5605 2.00000 141 -9.4987 2.00000 142 -9.4323 2.00000 143 -9.4091 2.00000 144 -9.3944 2.00000 145 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7.36459 0.010132 0.008320 0.013552 ----------------------------------------------------------------------------------- total drift: -0.019878 0.022463 0.007585 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7592021145 eV energy without entropy= -680.7592021145 energy(sigma->0) = -680.75920211 d Force = 0.3214995E-03[ 0.283E-03, 0.360E-03] d Energy = 0.3222882E-03-0.789E-06 d Force =-0.3740167E+01[-0.374E+01,-0.374E+01] d Ewald =-0.3740167E+01 0.269E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000322 1 .order -0.000321 -0.000360 -0.000283 (g-gl).g = 0.508E-02 g.g = 0.401E-02 gl.gl = 0.254E-02 g(Force) = 0.401E-02 g(Stress)= 0.000E+00 ortho =-0.241E-03 gamma = 2.00012 trial = 0.10213 opt step = 0.40852 (harmonic = 0.47438) maximal distance =0.00354736 next E = -680.759717 (d E = -0.00084) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1381394E-02 (-0.6301899E-01) number of electron 560.0000001 magnetization augmentation part 34.7830293 magnetization free energy = -0.671202960557E+03 energy without entropy= -0.671202960557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1276021E-02 (-0.1581880E-02) number of electron 560.0000001 magnetization augmentation part 34.7836273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8519 0.8519 free energy = -0.671204236578E+03 energy without entropy= -0.671204236578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6587330E-04 (-0.5077137E-04) number of electron 560.0000001 magnetization augmentation part 34.7833299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1612 1.1612 1.1612 free energy = -0.671204170705E+03 energy without entropy= -0.671204170705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2024697E-04 (-0.3338518E-04) number of electron 560.0000001 magnetization augmentation part 34.7831226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2146 1.8599 0.8919 0.8919 free energy = -0.671204150458E+03 energy without entropy= -0.671204150458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1673106E-06 (-0.5007758E-05) number of electron 560.0000001 magnetization augmentation part 34.7831226 magnetization free energy = -0.671204150291E+03 energy without entropy= -0.671204150291E+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 -39.0763 2 -39.1657 3 -38.4790 4 -38.8781 5 -38.5005 6 -38.6805 7 -38.8050 8 -38.6455 9 -42.9847 10 -42.7374 11 -43.0903 12 -43.4673 13 -43.6597 14 -43.5716 15 -43.4001 16 -43.3988 17 -98.3705 18 -98.3600 19 -98.3250 20 -98.6449 21 -98.9624 22 -98.3403 23 -98.0096 24 -97.7975 25 -97.5544 26 -96.9996 27 -96.8270 28 -97.4662 29 -96.8477 30 -96.6005 31 -97.6392 32 -97.2139 33 -78.1776 34 -78.0153 35 -77.8865 36 -78.0994 37 -78.2553 38 -77.7736 39 -77.6830 40 -77.9900 41 -77.6756 42 -78.4183 43 -78.1122 44 -78.5949 45 -78.0527 46 -78.0926 47 -77.7167 48 -78.0607 49 -79.5566 50 -79.6227 51 -78.9548 52 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XC(G=0): -4.1640 alpha+bet : -3.3226 Fermi energy: -3.4974456360 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8899 2.00000 2 -31.8095 2.00000 3 -31.6043 2.00000 4 -31.5392 2.00000 5 -31.3939 2.00000 6 -31.3807 2.00000 7 -31.2387 2.00000 8 -31.2314 2.00000 9 -27.3874 2.00000 10 -27.0272 2.00000 11 -26.8085 2.00000 12 -26.7167 2.00000 13 -26.6827 2.00000 14 -26.6773 2.00000 15 -26.2987 2.00000 16 -26.2243 2.00000 17 -24.3820 2.00000 18 -24.1291 2.00000 19 -24.1154 2.00000 20 -24.0250 2.00000 21 -23.9119 2.00000 22 -23.7377 2.00000 23 -23.7363 2.00000 24 -23.7173 2.00000 25 -23.6479 2.00000 26 -23.6253 2.00000 27 -23.4436 2.00000 28 -23.4098 2.00000 29 -23.3907 2.00000 30 -23.3831 2.00000 31 -23.3539 2.00000 32 -23.3403 2.00000 33 -23.1927 2.00000 34 -23.1744 2.00000 35 -23.1557 2.00000 36 -23.1266 2.00000 37 -23.1157 2.00000 38 -22.9451 2.00000 39 -22.9100 2.00000 40 -22.9016 2.00000 41 -22.8281 2.00000 42 -22.7987 2.00000 43 -22.6730 2.00000 44 -22.6374 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2.8753 0.00000 294 2.9050 0.00000 295 2.9642 0.00000 296 3.0083 0.00000 297 3.0477 0.00000 298 3.1107 0.00000 299 3.1760 0.00000 300 3.2021 0.00000 301 3.2237 0.00000 302 3.2500 0.00000 303 3.2718 0.00000 304 3.3469 0.00000 305 3.3746 0.00000 306 3.3970 0.00000 307 3.4018 0.00000 308 3.4877 0.00000 309 3.5061 0.00000 310 3.5550 0.00000 311 3.6016 0.00000 312 3.6204 0.00000 313 3.6357 0.00000 314 3.6501 0.00000 315 3.6935 0.00000 316 3.7091 0.00000 317 3.7618 0.00000 318 3.7917 0.00000 319 3.8310 0.00000 320 3.8642 0.00000 321 3.9077 0.00000 322 3.9405 0.00000 323 3.9923 0.00000 324 4.0243 0.00000 325 4.0478 0.00000 326 4.0694 0.00000 327 4.1061 0.00000 328 4.1402 0.00000 329 4.1609 0.00000 330 4.2140 0.00000 331 4.2519 0.00000 332 4.2648 0.00000 333 4.2775 0.00000 334 4.3097 0.00000 335 4.3274 0.00000 336 4.3606 0.00000 337 4.3851 0.00000 338 4.4029 0.00000 339 4.4243 0.00000 340 4.4387 0.00000 341 4.4605 0.00000 342 4.4860 0.00000 343 4.5109 0.00000 344 4.5243 0.00000 345 4.5643 0.00000 346 4.5722 0.00000 347 4.6059 0.00000 348 4.6254 0.00000 349 4.6435 0.00000 350 4.6717 0.00000 351 4.6867 0.00000 352 4.7178 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8899 2.00000 2 -31.8095 2.00000 3 -31.6043 2.00000 4 -31.5392 2.00000 5 -31.3939 2.00000 6 -31.3807 2.00000 7 -31.2387 2.00000 8 -31.2314 2.00000 9 -27.3874 2.00000 10 -27.0271 2.00000 11 -26.8086 2.00000 12 -26.7166 2.00000 13 -26.6826 2.00000 14 -26.6775 2.00000 15 -26.2987 2.00000 16 -26.2243 2.00000 17 -24.3828 2.00000 18 -24.1282 2.00000 19 -24.1160 2.00000 20 -24.0245 2.00000 21 -23.9132 2.00000 22 -23.7386 2.00000 23 -23.7360 2.00000 24 -23.7201 2.00000 25 -23.6491 2.00000 26 -23.6252 2.00000 27 -23.4450 2.00000 28 -23.4068 2.00000 29 -23.3892 2.00000 30 -23.3753 2.00000 31 -23.3569 2.00000 32 -23.3399 2.00000 33 -23.1913 2.00000 34 -23.1762 2.00000 35 -23.1530 2.00000 36 -23.1266 2.00000 37 -23.1154 2.00000 38 -22.9459 2.00000 39 -22.9143 2.00000 40 -22.9098 2.00000 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0.000269 7.01892 2.91216 3.23076 -0.012557 0.010321 -0.002273 7.03298 13.17444 2.90206 -0.014348 -0.007704 -0.010642 5.87841 0.03141 7.41266 -0.008378 0.000301 0.002037 4.33942 15.96456 7.36484 0.007687 0.006579 0.011874 ----------------------------------------------------------------------------------- total drift: -0.021847 0.039281 -0.001455 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7597644134 eV energy without entropy= -680.7597644134 energy(sigma->0) = -680.75976441 d Force = 0.5638416E-03[ 0.280E-03, 0.848E-03] d Energy = 0.5622990E-03 0.154E-05 d Force =-0.1120896E+02[-0.112E+02,-0.112E+02] d Ewald =-0.1120896E+02-0.318E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6120788E-03 (-0.1523036E-01) number of electron 560.0000002 magnetization augmentation part 34.7826078 magnetization free energy = -0.671203538379E+03 energy without entropy= -0.671203538379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3246702E-03 (-0.3950122E-03) number of electron 560.0000002 magnetization augmentation part 34.7828814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8574 0.8574 free energy = -0.671203863050E+03 energy without entropy= -0.671203863050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1657019E-04 (-0.1163045E-04) number of electron 560.0000002 magnetization augmentation part 34.7827692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1752 1.0821 1.2683 free energy = -0.671203846479E+03 energy without entropy= -0.671203846479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1207140E-05 (-0.8877358E-05) number of electron 560.0000002 magnetization augmentation part 34.7827692 magnetization free energy = -0.671203845272E+03 energy without entropy= -0.671203845272E+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 -39.0767 2 -39.1660 3 -38.4792 4 -38.8784 5 -38.5018 6 -38.6801 7 -38.8046 8 -38.6456 9 -42.9859 10 -42.7377 11 -43.0901 12 -43.4675 13 -43.6592 14 -43.5725 15 -43.4000 16 -43.3992 17 -98.3717 18 -98.3610 19 -98.3248 20 -98.6446 21 -98.9623 22 -98.3413 23 -98.0103 24 -97.7967 25 -97.5555 26 -97.0000 27 -96.8265 28 -97.4675 29 -96.8483 30 -96.6017 31 -97.6389 32 -97.2138 33 -78.1776 34 -78.0136 35 -77.8872 36 -78.0994 37 -78.2570 38 -77.7731 39 -77.6842 40 -77.9923 41 -77.6746 42 -78.4187 43 -78.1117 44 -78.5945 45 -78.0536 46 -78.0943 47 -77.7178 48 -78.0612 49 -79.5556 50 -79.6216 51 -78.9551 52 -78.5765 53 -78.7368 54 -79.2081 55 -78.8108 56 -78.3281 57 -78.7273 58 -78.9822 59 -79.5054 60 -77.7327 61 -77.4787 62 -78.6353 63 -77.5147 64 -78.4149 65 -78.0526 66 -78.6762 67 -78.1096 68 -77.4289 69 -77.4816 70 -77.9312 71 -77.4046 72 -78.5658 73 -78.0383 74 -77.5476 75 -77.3575 76 -77.8474 77 -78.9878 78 -78.6906 79 -79.2330 80 -79.1245 81 -79.5056 82 -77.8587 83 -78.4760 84 -78.5231 85 -78.6376 86 -78.8411 87 -42.5122 88 -43.2330 89 -42.7026 90 -43.3528 91 -42.3816 92 -42.4034 93 -42.2897 94 -41.4851 95 -41.9393 96 -41.9153 97 -42.0732 98 -43.1177 99 -42.0820 100 -41.9573 101 -41.8965 102 -41.7187 103 -42.3532 104 -42.5777 105 -41.8350 106 -42.4597 107 -42.7111 108 -43.0395 109 -41.4559 110 -42.0030 111 -41.9395 112 -42.3560 113 -42.1833 114 -42.4710 115 -41.9191 116 -41.9458 117 -42.3245 118 -42.4293 119 -42.5884 120 -43.2871 121 -41.2512 122 -42.5684 123 -41.5261 124 -40.7922 125 -41.9554 126 -42.2143 127 -41.7408 128 -41.6020 129 -42.4098 130 -42.3049 E-fermi : -3.4972 XC(G=0): -4.1633 alpha+bet : -3.3226 Fermi energy: -3.4972286029 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8902 2.00000 2 -31.8099 2.00000 3 -31.6045 2.00000 4 -31.5387 2.00000 5 -31.3936 2.00000 6 -31.3808 2.00000 7 -31.2400 2.00000 8 -31.2316 2.00000 9 -27.3870 2.00000 10 -27.0265 2.00000 11 -26.8093 2.00000 12 -26.7179 2.00000 13 -26.6829 2.00000 14 -26.6774 2.00000 15 -26.2968 2.00000 16 -26.2238 2.00000 17 -24.3804 2.00000 18 -24.1268 2.00000 19 -24.1141 2.00000 20 -24.0245 2.00000 21 -23.9105 2.00000 22 -23.7399 2.00000 23 -23.7363 2.00000 24 -23.7175 2.00000 25 -23.6486 2.00000 26 -23.6258 2.00000 27 -23.4443 2.00000 28 -23.4100 2.00000 29 -23.3921 2.00000 30 -23.3833 2.00000 31 -23.3541 2.00000 32 -23.3409 2.00000 33 -23.1930 2.00000 34 -23.1729 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0.00000 283 1.5787 0.00000 284 1.6393 0.00000 285 1.7563 0.00000 286 1.8848 0.00000 287 2.0502 0.00000 288 2.4342 0.00000 289 2.4831 0.00000 290 2.6341 0.00000 291 2.7606 0.00000 292 2.8369 0.00000 293 2.8748 0.00000 294 2.9067 0.00000 295 2.9647 0.00000 296 3.0082 0.00000 297 3.0475 0.00000 298 3.1109 0.00000 299 3.1763 0.00000 300 3.2021 0.00000 301 3.2237 0.00000 302 3.2506 0.00000 303 3.2719 0.00000 304 3.3472 0.00000 305 3.3752 0.00000 306 3.3978 0.00000 307 3.4015 0.00000 308 3.4879 0.00000 309 3.5055 0.00000 310 3.5551 0.00000 311 3.6016 0.00000 312 3.6203 0.00000 313 3.6354 0.00000 314 3.6504 0.00000 315 3.6934 0.00000 316 3.7091 0.00000 317 3.7622 0.00000 318 3.7916 0.00000 319 3.8312 0.00000 320 3.8648 0.00000 321 3.9077 0.00000 322 3.9404 0.00000 323 3.9922 0.00000 324 4.0243 0.00000 325 4.0478 0.00000 326 4.0694 0.00000 327 4.1057 0.00000 328 4.1403 0.00000 329 4.1608 0.00000 330 4.2138 0.00000 331 4.2518 0.00000 332 4.2645 0.00000 333 4.2780 0.00000 334 4.3101 0.00000 335 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8.80499 0.015274 -0.011869 0.007271 2.89420 7.28552 22.94233 0.014872 0.028577 0.001659 7.32673 11.04655 5.30034 0.001957 0.005502 0.003685 7.40882 5.18354 5.91925 0.019150 -0.002842 -0.003392 2.26228 15.22541 9.26381 -0.019476 0.006703 0.038178 2.82373 1.72540 9.76437 -0.009120 -0.020060 -0.014462 6.88444 11.30782 10.05356 0.014512 0.015894 -0.005896 7.21709 5.67375 8.45476 0.007315 -0.000793 0.014852 0.51873 11.13611 6.15815 0.008133 0.030089 -0.002843 0.74109 5.13894 6.08740 -0.006498 0.002517 -0.010498 3.24178 7.39862 2.79466 -0.009805 0.023338 0.000582 4.55266 4.47682 1.07559 0.012654 -0.053571 0.017011 3.47970 11.90453 1.90071 -0.021806 -0.002100 0.010410 8.58495 4.69997 1.44123 0.020016 0.041379 0.017649 8.59738 9.84239 1.44423 -0.014819 -0.003891 -0.015407 1.35253 5.32367 1.86769 -0.036774 0.014410 -0.005821 0.55426 11.71768 1.31563 -0.024380 -0.041181 -0.001038 9.31588 7.02612 1.70395 -0.018944 -0.032654 0.001411 1.37553 9.49647 1.91587 0.014195 0.013033 -0.009120 4.17856 2.03843 0.72539 0.027398 0.044987 0.025534 3.59263 14.26460 1.81842 0.005132 0.017525 0.009646 6.28380 2.96986 1.67910 -0.033520 0.014474 -0.045433 5.72388 12.97509 1.77882 0.020924 0.014714 -0.000233 9.24812 5.52755 3.62646 -0.010102 0.007650 0.038272 0.01993 10.72731 3.47239 -0.006453 0.030870 0.057088 4.21875 2.93583 2.99367 -0.033952 0.006878 -0.037747 4.38363 13.12015 3.81401 0.006659 -0.011096 0.012825 8.32235 1.42951 0.19995 -0.021218 0.006416 0.004409 4.81378 14.53139 9.96732 0.001338 0.026155 -0.032083 0.76408 2.89617 4.26863 0.004179 -0.040914 -0.007899 1.06607 13.40032 3.95632 0.003701 0.002388 -0.040649 6.86840 6.70252 0.36084 -0.003108 0.012082 -0.003033 5.11562 8.76914 0.56849 -0.001596 0.011018 0.007719 1.44455 0.82187 22.85751 0.007505 -0.004898 0.002229 1.01441 14.37923 0.29245 0.027246 0.009904 0.001688 7.45287 2.85385 4.12673 0.005899 -0.007408 0.017020 7.70706 13.38732 3.61249 0.011726 0.016388 0.023544 5.07552 0.19909 7.95876 -0.005273 -0.002395 -0.006678 9.33392 7.52522 8.34724 -0.003283 0.004240 -0.002762 0.55483 6.26688 8.90968 0.001062 0.014283 -0.002546 3.71259 7.85100 0.06390 -0.015098 -0.034690 0.003200 3.19599 6.35797 22.87282 0.009521 -0.020878 0.013901 6.65247 10.65766 4.68408 0.000802 0.000266 0.001457 6.71298 5.51235 5.30902 -0.014456 0.007976 -0.000821 7.52474 10.34719 5.98091 0.005802 0.006701 0.004348 7.27823 5.46079 6.88971 -0.000534 -0.007161 0.006982 2.45062 14.99447 8.31073 0.010661 -0.006436 -0.038253 2.60009 0.74532 9.60334 0.009231 0.020620 0.002938 1.30859 14.97678 9.33966 0.019487 0.004916 -0.003349 3.79319 1.80396 9.79433 0.001659 -0.009664 -0.004363 7.74650 11.39018 9.56228 -0.000089 0.003933 -0.003570 7.94655 5.08634 8.76239 0.001579 0.005107 0.001584 6.41430 10.50810 9.67325 -0.008031 -0.022755 -0.005664 6.38285 5.29128 8.82831 -0.000140 0.005996 0.003476 0.24365 10.19050 6.19551 -0.000684 -0.028525 -0.000118 0.86118 6.09902 5.90250 0.000667 0.003342 -0.005324 0.28034 11.46720 7.07131 0.002492 -0.002376 -0.014631 1.22138 4.97508 6.93527 0.007559 -0.000918 -0.003021 3.69754 8.17940 3.21160 -0.005903 -0.017355 -0.005844 4.00049 6.78517 2.64287 0.019327 -0.014586 0.006175 7.65728 1.86783 0.77545 0.020688 -0.008333 -0.016793 7.84899 1.25418 22.37028 0.011192 0.014210 0.001679 5.04038 15.23876 9.27649 -0.006881 -0.024632 0.019672 3.82088 14.54680 9.96675 0.004990 -0.009158 -0.002343 1.39922 2.57973 4.96742 -0.013041 0.009640 -0.009639 1.75568 13.63244 4.64195 0.002227 -0.000166 -0.005230 0.57721 2.08212 3.72399 -0.000825 0.033622 0.020589 0.74535 14.33601 3.68746 -0.005176 -0.002367 0.010021 6.25416 7.48780 0.40192 -0.003554 0.006244 -0.001255 5.16314 9.06032 1.52655 -0.008359 -0.003754 -0.011367 7.76148 7.04247 0.61222 -0.000369 0.000454 0.006511 5.33715 9.57290 0.06300 -0.005697 -0.008500 0.003296 0.61121 1.26016 0.15379 -0.002358 -0.001296 0.001935 0.05640 14.30719 0.15623 -0.025553 -0.007840 -0.004094 2.20853 1.29418 0.24788 -0.006292 -0.012857 -0.016764 1.25614 15.37767 0.16884 -0.000771 -0.003430 0.012203 7.36320 1.90130 4.38966 -0.002377 0.012550 0.005024 7.52328 14.31255 3.89382 0.007770 -0.019405 -0.000615 7.01865 2.91232 3.23079 -0.013187 0.010614 -0.001924 7.03261 13.17450 2.90223 -0.016115 -0.007286 -0.012179 5.87803 0.03189 7.41266 -0.007349 -0.000566 0.001782 4.33909 15.96508 7.36496 0.006699 0.005784 0.011213 ----------------------------------------------------------------------------------- total drift: -0.021902 0.047000 -0.008117 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7598269558 eV energy without entropy= -680.7598269558 energy(sigma->0) = -680.75982696 d Force = 0.2544304E-04[-0.865E-04, 0.137E-03] d Energy = 0.6254239E-04-0.371E-04 d Force =-0.5503977E+01[-0.550E+01,-0.551E+01] d Ewald =-0.5503978E+01 0.461E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3425627E-03 (-0.9148846E-02) number of electron 560.0000003 magnetization augmentation part 34.7825974 magnetization free energy = -0.671204189042E+03 energy without entropy= -0.671204189042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2196400E-03 (-0.2674764E-03) number of electron 560.0000003 magnetization augmentation part 34.7827564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0052 1.0052 free energy = -0.671204408682E+03 energy without entropy= -0.671204408682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1968764E-04 (-0.7750383E-05) number of electron 560.0000003 magnetization augmentation part 34.7826388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4285 1.0451 1.8119 free energy = -0.671204388995E+03 energy without entropy= -0.671204388995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5545735E-06 (-0.6192819E-05) number of electron 560.0000003 magnetization augmentation part 34.7826388 magnetization free energy = -0.671204389549E+03 energy without entropy= -0.671204389549E+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 -39.0758 2 -39.1659 3 -38.4778 4 -38.8781 5 -38.5020 6 -38.6797 7 -38.8053 8 -38.6449 9 -42.9845 10 -42.7375 11 -43.0924 12 -43.4679 13 -43.6598 14 -43.5718 15 -43.4020 16 -43.3992 17 -98.3722 18 -98.3610 19 -98.3242 20 -98.6467 21 -98.9621 22 -98.3423 23 -98.0086 24 -97.7978 25 -97.5555 26 -97.0003 27 -96.8263 28 -97.4681 29 -96.8475 30 -96.6010 31 -97.6399 32 -97.2127 33 -78.1778 34 -78.0131 35 -77.8878 36 -78.1039 37 -78.2558 38 -77.7676 39 -77.6839 40 -77.9901 41 -77.6709 42 -78.4173 43 -78.1130 44 -78.5952 45 -78.0540 46 -78.0973 47 -77.7176 48 -78.0665 49 -79.5542 50 -79.6226 51 -78.9537 52 -78.5757 53 -78.7342 54 -79.2072 55 -78.8095 56 -78.3289 57 -78.7270 58 -78.9817 59 -79.5051 60 -77.7336 61 -77.4826 62 -78.6406 63 -77.5140 64 -78.4193 65 -78.0580 66 -78.6746 67 -78.1106 68 -77.4288 69 -77.4843 70 -77.9319 71 -77.4010 72 -78.5594 73 -78.0348 74 -77.5460 75 -77.3560 76 -77.8491 77 -78.9883 78 -78.6927 79 -79.2345 80 -79.1253 81 -79.5050 82 -77.8601 83 -78.4765 84 -78.5243 85 -78.6361 86 -78.8402 87 -42.5084 88 -43.2347 89 -42.7090 90 -43.3478 91 -42.3802 92 -42.4006 93 -42.2887 94 -41.4835 95 -41.9294 96 -41.9172 97 -42.0752 98 -43.1147 99 -42.0821 100 -41.9598 101 -41.8919 102 -41.7200 103 -42.3477 104 -42.5774 105 -41.8367 106 -42.4580 107 -42.7133 108 -43.0344 109 -41.4622 110 -42.0037 111 -41.9451 112 -42.3560 113 -42.1879 114 -42.4726 115 -41.9275 116 -41.9466 117 -42.3251 118 -42.4312 119 -42.5890 120 -43.2882 121 -41.2515 122 -42.5624 123 -41.5307 124 -40.7938 125 -41.9579 126 -42.2177 127 -41.7395 128 -41.5956 129 -42.4101 130 -42.3071 E-fermi : -3.4950 XC(G=0): -4.1589 alpha+bet : -3.3226 Fermi energy: -3.4949576454 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8901 2.00000 2 -31.8090 2.00000 3 -31.6043 2.00000 4 -31.5394 2.00000 5 -31.3933 2.00000 6 -31.3801 2.00000 7 -31.2402 2.00000 8 -31.2303 2.00000 9 -27.3896 2.00000 10 -27.0238 2.00000 11 -26.8084 2.00000 12 -26.7162 2.00000 13 -26.6815 2.00000 14 -26.6770 2.00000 15 -26.3010 2.00000 16 -26.2229 2.00000 17 -24.3810 2.00000 18 -24.1259 2.00000 19 -24.1128 2.00000 20 -24.0254 2.00000 21 -23.9102 2.00000 22 -23.7415 2.00000 23 -23.7371 2.00000 24 -23.7166 2.00000 25 -23.6496 2.00000 26 -23.6245 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2.00000 225 -5.6478 2.00000 226 -5.6240 2.00000 227 -5.6068 2.00000 228 -5.5899 2.00000 229 -5.5352 2.00000 230 -5.5214 2.00000 231 -5.4737 2.00000 232 -5.4593 2.00000 233 -5.4109 2.00000 234 -5.3273 2.00000 235 -5.2823 2.00000 236 -5.2376 2.00000 237 -5.2092 2.00000 238 -5.1909 2.00000 239 -5.1687 2.00000 240 -5.1357 2.00000 241 -5.1200 2.00000 242 -5.0600 2.00000 243 -4.9597 2.00000 244 -4.9532 2.00000 245 -4.9176 2.00000 246 -4.8795 2.00000 247 -4.8422 2.00000 248 -4.7766 2.00000 249 -4.7630 2.00000 250 -4.7434 2.00000 251 -4.7297 2.00000 252 -4.6865 2.00000 253 -4.6612 2.00000 254 -4.6234 2.00000 255 -4.6058 2.00000 256 -4.5813 2.00000 257 -4.5616 2.00000 258 -4.5488 2.00000 259 -4.5358 2.00000 260 -4.5020 2.00000 261 -4.4942 2.00000 262 -4.4693 2.00000 263 -4.4576 2.00000 264 -4.4124 2.00000 265 -4.3963 2.00000 266 -4.3743 2.00000 267 -4.3630 2.00000 268 -4.3523 2.00000 269 -4.3242 2.00000 270 -4.3027 2.00000 271 -4.2303 2.00000 272 -4.1945 2.00000 273 -4.1585 2.00000 274 -4.1009 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2.74057 10.90761 4.48195 0.000834 -0.006895 -0.006839 8.96939 12.21822 4.74670 -0.010836 0.006426 -0.001972 8.86410 4.02954 5.10093 -0.013920 0.001163 -0.006942 1.86740 13.15750 1.58041 0.012223 0.006425 0.012006 1.75884 2.88897 8.54346 0.009817 -0.002693 0.006797 1.67503 7.59517 1.53089 0.019354 -0.008235 0.012345 2.21829 8.10744 8.08274 0.011575 -0.005441 0.015287 6.55182 4.97760 1.37740 0.009536 -0.005475 0.000780 5.74843 12.85382 9.47737 0.016599 0.001825 0.003608 8.50368 13.44168 7.88651 0.006579 -0.001629 0.012683 8.75697 2.64274 8.18270 -0.000705 0.007771 0.003075 4.17121 10.49549 8.15973 -0.009024 -0.020836 0.021835 3.76567 5.35961 8.10585 0.006770 -0.009615 0.027933 9.52558 5.58129 2.16743 0.008516 -0.021291 0.024157 0.19538 10.44516 1.99969 -0.008706 -0.011949 0.005435 4.72633 3.05533 1.60885 0.011355 0.003112 0.008716 4.36953 13.05811 2.33414 -0.006582 -0.000725 -0.005814 2.03511 7.96394 5.71853 -0.005271 0.002673 0.001557 8.29132 8.68040 6.95188 0.002490 0.003720 0.005012 2.83027 14.54766 6.30290 -0.002418 -0.000930 -0.001634 2.70495 2.12687 6.41647 0.002553 0.000836 -0.006123 6.60784 0.04801 5.14999 0.000174 0.003445 0.004676 0.56320 0.10056 3.11998 -0.004499 -0.009675 0.003364 5.89797 6.03672 3.48126 -0.003824 -0.007798 -0.002674 5.32622 9.47213 3.57859 0.006381 -0.000085 -0.001259 4.22468 11.87811 8.75467 0.005521 -0.007104 -0.041564 4.69910 4.64050 8.97871 0.036053 -0.020351 -0.004498 8.92563 12.09741 8.36686 0.011094 -0.006743 0.003886 9.43917 3.91791 8.65696 -0.006740 0.002462 -0.003319 7.03861 13.64048 8.24382 -0.020178 0.005873 -0.017831 7.45607 2.43311 8.79127 0.030243 0.008494 -0.007859 9.28167 14.53040 8.47236 0.008441 0.012677 -0.011687 0.17188 1.58172 8.50822 0.005093 -0.034139 0.012852 5.22951 9.64430 8.75024 0.037052 -0.005097 -0.000348 3.64587 6.80694 8.50134 -0.015857 0.027643 -0.038470 2.82215 9.91197 8.49188 -0.031209 -0.010981 -0.019127 2.37440 4.76652 8.28779 -0.021363 0.004947 -0.016964 8.58723 13.49405 6.38399 -0.012327 0.004605 0.012690 8.63564 2.69661 6.68116 -0.013573 0.015098 -0.001795 4.33128 10.58670 6.69172 -0.003979 0.026971 0.033432 4.17497 5.28441 6.68485 -0.008056 0.016033 0.016585 0.57235 7.23852 8.80518 0.007879 0.002012 0.000848 2.89434 7.28510 22.94260 0.005230 -0.003371 -0.002247 7.32659 11.04672 5.30074 0.000996 0.004320 0.003201 7.40907 5.18392 5.91958 0.009384 0.002050 -0.007459 2.26204 15.22540 9.26390 0.001439 0.002429 0.007697 2.82392 1.72510 9.76406 0.001151 -0.005439 -0.013125 6.88491 11.30774 10.05326 0.006101 0.006583 -0.007469 7.21734 5.67368 8.45499 0.007907 0.005318 0.012820 0.51918 11.13664 6.15794 0.003072 0.005102 -0.006247 0.74099 5.13905 6.08721 -0.003050 -0.000692 -0.004530 3.24179 7.39882 2.79479 -0.000021 0.003087 -0.005923 4.55293 4.47673 1.07548 0.008047 -0.035532 0.009963 3.47943 11.90455 1.90061 -0.028442 -0.006158 0.005978 8.58524 4.70013 1.44126 0.003432 0.020923 0.000524 8.59731 9.84184 1.44446 -0.002421 0.000969 -0.009773 1.35221 5.32370 1.86826 -0.010825 0.005446 -0.013467 0.55382 11.71724 1.31603 -0.016197 -0.021789 -0.008491 9.31578 7.02589 1.70411 -0.015669 -0.036066 -0.000673 1.37582 9.49637 1.91627 0.009370 0.017239 -0.008271 4.17874 2.03900 0.72466 0.021462 0.030804 0.010558 3.59216 14.26480 1.81932 -0.000369 0.017068 0.006037 6.28342 2.96998 1.67886 -0.018420 0.012375 -0.041344 5.72374 12.97542 1.77911 -0.006684 0.016440 0.008880 9.24764 5.52737 3.62672 -0.005229 0.005484 0.013315 0.01965 10.72715 3.47320 -0.001915 0.024155 0.030458 4.21829 2.93550 2.99265 -0.035101 0.007234 -0.027104 4.38319 13.11948 3.81450 0.001443 -0.012300 0.001174 8.32227 1.42966 0.20015 -0.007646 -0.002953 -0.010462 4.81378 14.53138 9.96694 -0.003053 0.010901 -0.018395 0.76396 2.89589 4.26856 -0.000892 -0.016826 -0.000743 1.06604 13.40040 3.95567 0.006369 0.001749 -0.041997 6.86834 6.70271 0.36112 -0.003213 0.010206 -0.002740 5.11548 8.76918 0.56852 -0.002447 0.004572 0.003747 1.44464 0.82151 22.85758 -0.007261 -0.007441 -0.002506 1.01449 14.37918 0.29283 -0.000990 0.002871 -0.002029 7.45255 2.85396 4.12702 0.000108 0.000609 0.005510 7.70699 13.38747 3.61272 0.004515 -0.003169 0.007228 5.07529 0.19917 7.95883 -0.001312 0.002024 -0.000865 9.33398 7.52539 8.34717 0.004263 0.002402 0.001453 0.55494 6.26713 8.90961 0.001453 0.004588 -0.001320 3.71234 7.85034 0.06367 -0.000929 -0.024289 0.005937 3.19632 6.35710 22.87370 0.003177 -0.001558 0.015203 6.65250 10.65758 4.68439 0.001638 0.001140 0.002181 6.71272 5.51256 5.30947 -0.006561 0.004214 0.005169 7.52490 10.34730 5.98117 0.005348 0.007488 0.004298 7.27856 5.46112 6.89016 -0.000629 -0.008779 0.004451 2.45061 14.99429 8.31014 0.005126 -0.000296 -0.012779 2.60020 0.74540 9.60298 0.007402 0.010342 0.002118 1.30867 14.97681 9.33950 0.005661 0.001511 -0.001714 3.79353 1.80373 9.79421 -0.006223 -0.010986 -0.004867 7.74677 11.39000 9.56183 0.003470 0.004469 -0.005202 7.94685 5.08656 8.76266 0.003289 0.002206 0.003444 6.41465 10.50772 9.67299 -0.005327 -0.014526 -0.002745 6.38315 5.29158 8.82882 -0.002485 0.003725 0.004011 0.24401 10.19055 6.19538 0.004827 -0.008355 -0.001505 0.86136 6.09908 5.90230 0.000081 0.003515 -0.005648 0.28056 11.46751 7.07093 0.001952 0.000023 -0.008916 1.22159 4.97496 6.93502 0.005146 0.001253 -0.007675 3.69750 8.17930 3.21179 -0.002151 -0.009847 -0.002333 4.00078 6.78503 2.64308 0.006634 -0.003482 0.009234 7.65731 1.86769 0.77531 0.008092 -0.000558 -0.007167 7.84965 1.25501 22.36983 0.012063 0.015691 0.005946 5.04003 15.23851 9.27660 -0.002011 -0.012553 0.008304 3.82088 14.54629 9.96639 0.004339 -0.008335 -0.001879 1.39878 2.57979 4.96743 -0.006263 0.005589 -0.004134 1.75605 13.63228 4.64095 0.002449 -0.000616 -0.004097 0.57685 2.08237 3.72436 -0.004127 0.014959 0.007962 0.74546 14.33625 3.68722 -0.007009 -0.000421 0.009574 6.25424 7.48808 0.40209 -0.005003 0.006833 -0.001171 5.16295 9.06029 1.52640 -0.007955 -0.001863 -0.004633 7.76141 7.04255 0.61256 0.001888 0.001500 0.007211 5.33669 9.57293 0.06312 -0.004088 -0.003496 -0.000069 0.61125 1.26016 0.15352 0.001527 -0.003645 0.001445 0.05604 14.30696 0.15599 0.000216 -0.005798 -0.000287 2.20849 1.29401 0.24724 0.003558 -0.006860 -0.011385 1.25604 15.37747 0.16881 0.000748 -0.000330 0.013246 7.36284 1.90155 4.38979 -0.003296 0.005442 0.006697 7.52333 14.31235 3.89399 0.004529 -0.004602 0.003082 7.01834 2.91253 3.23080 -0.009282 0.009846 0.007144 7.03222 13.17447 2.90223 -0.008236 -0.003303 -0.002271 5.87771 0.03221 7.41267 -0.004924 -0.001213 0.000302 4.33894 15.96549 7.36515 0.000551 0.003470 0.005930 ----------------------------------------------------------------------------------- total drift: -0.018254 0.030965 -0.005963 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7605759692 eV energy without entropy= -680.7605759692 energy(sigma->0) = -680.76057597 d Force = 0.7009190E-03[ 0.501E-03, 0.901E-03] d Energy = 0.7490133E-03-0.481E-04 d Force =-0.4312896E+01[-0.431E+01,-0.431E+01] d Ewald =-0.4312896E+01-0.270E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000749 1 .order -0.000701 -0.000901 -0.000501 (g-gl).g = 0.211E-02 g.g = 0.496E-02 gl.gl = 0.401E-02 g(Force) = 0.496E-02 g(Stress)= 0.000E+00 ortho =-0.574E-03 gamma = 0.52562 trial = 0.19353 opt step = 0.30654 (harmonic = 0.43554) maximal distance =0.00157276 next E = -680.760732 (d E = -0.00090) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6473804E-04 (-0.3140382E-02) number of electron 560.0000003 magnetization augmentation part 34.7825447 magnetization free energy = -0.671204453733E+03 energy without entropy= -0.671204453733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7696026E-04 (-0.9453668E-04) number of electron 560.0000003 magnetization augmentation part 34.7826479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0157 1.0157 free energy = -0.671204530693E+03 energy without entropy= -0.671204530693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7560782E-05 (-0.2661725E-05) number of electron 560.0000003 magnetization augmentation part 34.7826479 magnetization free energy = -0.671204523132E+03 energy without entropy= -0.671204523132E+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 -39.0752 2 -39.1658 3 -38.4769 4 -38.8780 5 -38.5018 6 -38.6796 7 -38.8058 8 -38.6445 9 -42.9837 10 -42.7375 11 -43.0938 12 -43.4681 13 -43.6602 14 -43.5714 15 -43.4030 16 -43.3990 17 -98.3717 18 -98.3607 19 -98.3239 20 -98.6467 21 -98.9628 22 -98.3421 23 -98.0094 24 -97.7975 25 -97.5555 26 -97.0003 27 -96.8259 28 -97.4684 29 -96.8469 30 -96.6009 31 -97.6405 32 -97.2121 33 -78.1767 34 -78.0125 35 -77.8880 36 -78.1072 37 -78.2545 38 -77.7633 39 -77.6831 40 -77.9898 41 -77.6701 42 -78.4166 43 -78.1143 44 -78.5946 45 -78.0551 46 -78.0980 47 -77.7165 48 -78.0704 49 -79.5535 50 -79.6233 51 -78.9531 52 -78.5751 53 -78.7320 54 -79.2061 55 -78.8080 56 -78.3298 57 -78.7275 58 -78.9814 59 -79.5049 60 -77.7354 61 -77.4857 62 -78.6443 63 -77.5136 64 -78.4221 65 -78.0581 66 -78.6726 67 -78.1116 68 -77.4300 69 -77.4860 70 -77.9320 71 -77.3968 72 -78.5562 73 -78.0348 74 -77.5431 75 -77.3565 76 -77.8499 77 -78.9885 78 -78.6938 79 -79.2358 80 -79.1254 81 -79.5046 82 -77.8609 83 -78.4771 84 -78.5249 85 -78.6351 86 -78.8396 87 -42.5061 88 -43.2358 89 -42.7128 90 -43.3455 91 -42.3791 92 -42.3988 93 -42.2881 94 -41.4829 95 -41.9232 96 -41.9186 97 -42.0765 98 -43.1130 99 -42.0825 100 -41.9615 101 -41.8891 102 -41.7207 103 -42.3436 104 -42.5773 105 -41.8377 106 -42.4567 107 -42.7150 108 -43.0313 109 -41.4661 110 -42.0038 111 -41.9485 112 -42.3559 113 -42.1905 114 -42.4730 115 -41.9326 116 -41.9471 117 -42.3255 118 -42.4324 119 -42.5894 120 -43.2890 121 -41.2514 122 -42.5589 123 -41.5334 124 -40.7950 125 -41.9593 126 -42.2199 127 -41.7384 128 -41.5915 129 -42.4099 130 -42.3084 E-fermi : -3.4944 XC(G=0): -4.1580 alpha+bet : -3.3226 Fermi energy: -3.4943735400 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8901 2.00000 2 -31.8084 2.00000 3 -31.6042 2.00000 4 -31.5399 2.00000 5 -31.3931 2.00000 6 -31.3798 2.00000 7 -31.2400 2.00000 8 -31.2294 2.00000 9 -27.3915 2.00000 10 -27.0218 2.00000 11 -26.8077 2.00000 12 -26.7147 2.00000 13 -26.6802 2.00000 14 -26.6767 2.00000 15 -26.3042 2.00000 16 -26.2221 2.00000 17 -24.3815 2.00000 18 -24.1255 2.00000 19 -24.1122 2.00000 20 -24.0260 2.00000 21 -23.9098 2.00000 22 -23.7425 2.00000 23 -23.7375 2.00000 24 -23.7161 2.00000 25 -23.6500 2.00000 26 -23.6238 2.00000 27 -23.4412 2.00000 28 -23.4193 2.00000 29 -23.3900 2.00000 30 -23.3865 2.00000 31 -23.3606 2.00000 32 -23.3404 2.00000 33 -23.1907 2.00000 34 -23.1656 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0.165E+02 -.253E+02 -.587E+02 -.187E+02 0.206E+02 0.598E+01 0.221E+01 0.465E+01 -.297E-03 0.989E-05 -.376E-03 ----------------------------------------------------------------------------------------------- 0.503E+02 -.651E+01 0.173E+02 0.114E-11 0.277E-12 -.239E-11 -.504E+02 0.654E+01 -.171E+02 0.112E-01 -.235E-02 -.184E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22904 8.25968 3.87835 -0.000484 -0.010363 0.004649 5.35168 7.89339 6.44848 0.001193 0.002886 0.001014 5.61462 13.12886 5.99360 -0.003277 0.001306 0.005266 5.75019 2.86577 6.64081 0.005013 0.001671 0.005467 0.07185 0.06162 6.19933 -0.004196 -0.002023 0.000086 3.75793 0.23865 3.60638 0.001730 0.001320 0.002003 2.87808 4.83772 4.23536 0.001657 -0.004386 -0.005669 2.74051 10.90733 4.48192 0.001231 -0.006666 -0.006657 8.96934 12.21824 4.74670 -0.011094 0.006305 -0.002248 8.86395 4.02956 5.10096 -0.012983 0.002248 -0.008315 1.86704 13.15762 1.58099 0.010926 0.006485 0.011879 1.75898 2.88903 8.54326 0.011302 -0.004631 0.008162 1.67501 7.59509 1.53101 0.018784 -0.007145 0.012658 2.21844 8.10756 8.08265 0.009127 -0.006878 0.014826 6.55185 4.97768 1.37743 0.008974 -0.005738 0.000804 5.74873 12.85380 9.47734 0.014504 0.001001 0.003173 8.50376 13.44164 7.88636 0.003891 0.001828 0.013661 8.75728 2.64297 8.18270 -0.022763 -0.010257 0.017289 4.17112 10.49544 8.15978 0.003448 -0.022324 0.020919 3.76579 5.35965 8.10553 0.005653 -0.005782 0.042804 9.52561 5.58100 2.16725 0.000295 -0.002153 0.051671 0.19541 10.44508 1.99977 -0.018576 -0.022375 0.018973 4.72635 3.05537 1.60850 0.010327 0.002828 0.012976 4.36904 13.05805 2.33425 0.018604 0.001735 0.001316 2.03509 7.96397 5.71837 -0.005561 0.002577 0.001604 8.29140 8.68058 6.95214 0.003031 0.003836 0.004862 2.83018 14.54774 6.30268 -0.002840 -0.000681 -0.001000 2.70510 2.12698 6.41629 0.002708 0.001263 -0.006288 6.60771 0.04813 5.14997 -0.000189 0.004131 0.004395 0.56301 0.10061 3.11988 -0.004917 -0.010269 0.003474 5.89789 6.03648 3.48137 -0.004329 -0.007958 -0.002771 5.32635 9.47209 3.57858 0.006621 -0.000400 -0.001159 4.22480 11.87804 8.75455 0.005845 -0.005012 -0.039848 4.69930 4.64045 8.97863 0.030832 -0.015605 -0.011514 8.92567 12.09730 8.36664 0.010796 -0.005268 0.002595 9.43925 3.91787 8.65710 -0.002963 0.008052 -0.001869 7.03853 13.64049 8.24363 -0.014936 0.005493 -0.019925 7.45612 2.43296 8.79149 0.046099 0.012134 -0.013409 9.28178 14.53041 8.47225 0.006489 0.009589 -0.013458 0.17211 1.58166 8.50821 0.004947 -0.028570 0.010877 5.22964 9.64423 8.75032 0.033232 -0.003311 -0.002433 3.64585 6.80724 8.50111 -0.013052 0.018436 -0.041289 2.82226 9.91192 8.49195 -0.034734 -0.011609 -0.017525 2.37433 4.76656 8.28757 -0.015967 0.007335 -0.020711 8.58729 13.49415 6.38380 -0.011877 0.004287 0.012824 8.63552 2.69674 6.68137 -0.011799 0.017192 -0.007238 4.33127 10.58665 6.69174 -0.004727 0.025670 0.034174 4.17516 5.28456 6.68468 -0.007229 0.015828 0.013770 0.57245 7.23855 8.80529 0.004471 0.009488 -0.002282 2.89442 7.28486 22.94276 -0.000073 -0.021737 -0.004085 7.32650 11.04683 5.30098 0.000340 0.003975 0.004399 7.40922 5.18415 5.91977 0.004974 0.005230 -0.008999 2.26190 15.22539 9.26396 0.012863 0.000327 -0.007924 2.82403 1.72492 9.76388 0.006965 0.001639 -0.013437 6.88518 11.30770 10.05308 0.003098 0.001494 -0.009297 7.21748 5.67363 8.45512 0.008554 0.008110 0.011957 0.51944 11.13695 6.15781 0.001743 -0.005518 -0.009131 0.74093 5.13912 6.08709 -0.001623 -0.001597 -0.002485 3.24179 7.39894 2.79487 0.004889 -0.007009 -0.009370 4.55309 4.47668 1.07542 0.007022 -0.028872 0.006310 3.47927 11.90456 1.90055 -0.032739 -0.007852 0.004292 8.58541 4.70022 1.44127 -0.005503 0.010278 -0.008003 8.59726 9.84152 1.44460 0.002494 0.001249 -0.006508 1.35202 5.32371 1.86859 0.001739 0.000806 -0.016778 0.55357 11.71699 1.31626 -0.014083 -0.015551 -0.010472 9.31572 7.02576 1.70421 -0.014817 -0.039406 -0.001249 1.37598 9.49632 1.91650 0.007866 0.018735 -0.006261 4.17884 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0.013752 7.36263 1.90169 4.38987 -0.003717 0.001258 0.007654 7.52337 14.31223 3.89409 0.002736 0.003742 0.005130 7.01815 2.91265 3.23080 -0.006929 0.009254 0.012335 7.03198 13.17446 2.90222 -0.004048 -0.001074 0.003024 5.87752 0.03240 7.41267 -0.003465 -0.001660 -0.000644 4.33885 15.96573 7.36526 -0.002868 0.002110 0.002865 ----------------------------------------------------------------------------------- total drift: -0.019840 0.028782 0.008000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7608292195 eV energy without entropy= -680.7608292195 energy(sigma->0) = -680.76082922 d Force = 0.2400718E-03[ 0.188E-03, 0.292E-03] d Energy = 0.2532503E-03-0.132E-04 d Force =-0.2518497E+01[-0.252E+01,-0.252E+01] d Ewald =-0.2518497E+01-0.219E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4052109E-03 (-0.1234916E-01) number of electron 560.0000004 magnetization augmentation part 34.7824284 magnetization free energy = -0.671204125482E+03 energy without entropy= -0.671204125482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2808595E-03 (-0.3468540E-03) number of electron 560.0000004 magnetization augmentation part 34.7826167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0374 1.0374 free energy = -0.671204406342E+03 energy without entropy= -0.671204406342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2547282E-04 (-0.1001832E-04) number of electron 560.0000004 magnetization augmentation part 34.7824864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4549 1.0549 1.8550 free energy = -0.671204380869E+03 energy without entropy= -0.671204380869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2970548E-05 (-0.7063181E-05) number of electron 560.0000004 magnetization augmentation part 34.7824864 magnetization free energy = -0.671204377898E+03 energy without entropy= -0.671204377898E+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 -39.0734 2 -39.1654 3 -38.4742 4 -38.8774 5 -38.5012 6 -38.6790 7 -38.8072 8 -38.6432 9 -42.9808 10 -42.7373 11 -43.0976 12 -43.4687 13 -43.6615 14 -43.5702 15 -43.4060 16 -43.3984 17 -98.3715 18 -98.3603 19 -98.3227 20 -98.6498 21 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-42.5766 105 -41.8387 106 -42.4548 107 -42.7177 108 -43.0263 109 -41.4737 110 -42.0051 111 -41.9540 112 -42.3554 113 -42.1958 114 -42.4745 115 -41.9421 116 -41.9473 117 -42.3263 118 -42.4344 119 -42.5901 120 -43.2903 121 -41.2522 122 -42.5531 123 -41.5390 124 -40.7974 125 -41.9622 126 -42.2226 127 -41.7376 128 -41.5834 129 -42.4090 130 -42.3097 E-fermi : -3.4924 XC(G=0): -4.1547 alpha+bet : -3.3226 Fermi energy: -3.4924035512 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8897 2.00000 2 -31.8066 2.00000 3 -31.6037 2.00000 4 -31.5413 2.00000 5 -31.3926 2.00000 6 -31.3785 2.00000 7 -31.2394 2.00000 8 -31.2267 2.00000 9 -27.3949 2.00000 10 -27.0192 2.00000 11 -26.8063 2.00000 12 -26.7117 2.00000 13 -26.6786 2.00000 14 -26.6758 2.00000 15 -26.3092 2.00000 16 -26.2213 2.00000 17 -24.3829 2.00000 18 -24.1250 2.00000 19 -24.1105 2.00000 20 -24.0275 2.00000 21 -23.9091 2.00000 22 -23.7436 2.00000 23 -23.7379 2.00000 24 -23.7150 2.00000 25 -23.6514 2.00000 26 -23.6214 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102247.86512101244.29179************ 703.78361 -59.92830 608.37050 Hartree111273.22647110473.95783************ 433.55035 -51.38218 308.49343 E(xc) -2505.83311 -2506.51091 -2507.40065 0.80741 0.52224 2.01760 Local ************************207255.04582 -1102.58729 130.53088 -838.68837 n-local -668.75160 -677.56342 -681.39746 6.01902 -1.05579 1.13715 augment 154.09872 156.78522 165.03328 -1.97463 -0.85246 -4.65345 Kinetic 10167.23805 10219.36633 10312.11784 -42.16069 -18.00018 -76.64752 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.13588 -10.84487 -8.20027 0.27617 0.24730 0.52000 ------------------------------------------------------------------------------------- Total -5.19145 -3.50902 -3.34933 -2.28605 0.08152 0.54935 in kB -2.34580 -1.58558 -1.51342 -1.03297 0.03683 0.24823 external pressure = -1.81 kB Pullay stress = 0.00 kB VOLUME and 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0.488E+01 0.166E+01 0.526E+01 0.649E-03 0.159E-03 0.205E-03 -.596E+02 0.973E+01 -.385E+02 0.663E+02 -.110E+02 0.342E+02 -.663E+01 0.128E+01 0.433E+01 -.222E-03 0.117E-03 -.218E-03 0.528E+02 0.165E+02 -.253E+02 -.588E+02 -.187E+02 0.206E+02 0.599E+01 0.221E+01 0.465E+01 -.124E-03 0.225E-03 -.220E-03 ----------------------------------------------------------------------------------------------- 0.503E+02 -.645E+01 0.171E+02 -.732E-12 -.110E-11 -.180E-11 -.503E+02 0.649E+01 -.170E+02 0.129E-02 -.859E-02 -.139E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22894 8.25913 3.87879 0.000239 -0.010904 0.004597 5.35194 7.89355 6.44833 0.000670 0.004095 0.002016 5.61440 13.12890 5.99350 -0.002560 0.001513 0.006514 5.75039 2.86581 6.64126 0.006100 0.001019 0.007256 0.07161 0.06206 6.19944 -0.004377 -0.002922 -0.000053 3.75757 0.23894 3.60654 0.001978 0.001904 0.003046 2.87839 4.83730 4.23526 0.000639 -0.004541 -0.005171 2.74040 10.90676 4.48186 0.002132 -0.007630 -0.006048 8.96922 12.21829 4.74669 -0.012073 0.006490 -0.002124 8.86364 4.02960 5.10103 -0.011067 0.004543 -0.010186 1.86632 13.15786 1.58215 0.006766 0.005837 0.012614 1.75928 2.88915 8.54286 0.014430 -0.009020 0.011110 1.67496 7.59493 1.53126 0.017367 -0.005479 0.013753 2.21873 8.10780 8.08248 0.003703 -0.009194 0.014047 6.55190 4.97783 1.37749 0.008244 -0.006125 0.001189 5.74934 12.85378 9.47728 0.010583 -0.001278 0.002345 8.50393 13.44156 7.88606 -0.001702 0.008951 0.013237 8.75790 2.64345 8.18268 -0.069242 -0.047182 0.049304 4.17095 10.49534 8.15988 0.029414 -0.026978 0.018814 3.76604 5.35971 8.10489 0.003352 0.003652 0.074690 9.52569 5.58040 2.16691 -0.017433 0.035857 0.110017 0.19548 10.44492 1.99993 -0.039749 -0.048106 0.053366 4.72638 3.05545 1.60780 0.007686 0.003549 0.019084 4.36806 13.05793 2.33447 0.069461 0.006786 0.015832 2.03505 7.96404 5.71806 -0.006386 0.001959 0.003016 8.29154 8.68095 6.95264 0.004107 0.003005 0.003779 2.83001 14.54791 6.30225 -0.003551 -0.000188 0.001639 2.70540 2.12720 6.41592 0.002357 0.001513 -0.005970 6.60746 0.04837 5.14994 -0.000092 0.003953 0.004768 0.56262 0.10071 3.11970 -0.005597 -0.011260 0.003753 5.89773 6.03600 3.48158 -0.004702 -0.006974 -0.003370 5.32661 9.47201 3.57857 0.006437 -0.000110 -0.000479 4.22503 11.87790 8.75433 0.005039 0.001209 -0.033740 4.69970 4.64036 8.97848 0.011905 -0.002028 -0.026435 8.92576 12.09709 8.36620 0.009451 0.000425 0.003494 9.43942 3.91779 8.65740 0.005644 0.022730 -0.000934 7.03837 13.64049 8.24326 -0.000431 0.004572 -0.020721 7.45620 2.43266 8.79193 0.081244 0.022079 -0.029940 9.28201 14.53045 8.47204 0.000074 0.000842 -0.016201 0.17258 1.58153 8.50819 0.000345 -0.015464 0.005078 5.22989 9.64408 8.75047 0.021867 0.003407 -0.007302 3.64581 6.80785 8.50065 -0.006606 -0.010918 -0.045162 2.82248 9.91181 8.49208 -0.045821 -0.012373 -0.014499 2.37420 4.76666 8.28713 -0.001366 0.011309 -0.022719 8.58741 13.49435 6.38342 -0.012198 0.003183 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5.29210 8.82970 -0.005985 -0.000195 0.004895 0.24466 10.19063 6.19515 0.014563 0.026419 -0.004029 0.86166 6.09919 5.90194 -0.000412 0.004631 -0.006328 0.28094 11.46805 7.07026 0.000951 0.004064 0.001120 1.22196 4.97476 6.93458 0.000786 0.004990 -0.015919 3.69744 8.17913 3.21212 0.004478 0.003053 0.003797 4.00130 6.78479 2.64344 -0.015476 0.015881 0.014614 7.65738 1.86746 0.77507 -0.014113 0.012954 0.009768 7.85081 1.25646 22.36905 0.013531 0.017850 0.013946 5.03941 15.23808 9.27678 0.006768 0.008608 -0.011765 3.82089 14.54540 9.96576 0.003178 -0.007025 -0.001319 1.39801 2.57990 4.96745 0.005855 -0.001759 0.005806 1.75671 13.63201 4.63920 0.002801 -0.001599 -0.002335 0.57621 2.08282 3.72499 -0.009865 -0.018535 -0.014291 0.74565 14.33666 3.68681 -0.010148 0.002526 0.008956 6.25439 7.48857 0.40239 -0.007359 0.007716 -0.001174 5.16262 9.06022 1.52612 -0.006926 0.001210 0.007515 7.76129 7.04268 0.61316 0.006215 0.003356 0.008394 5.33589 9.57298 0.06332 -0.001035 0.004816 -0.005749 0.61132 1.26017 0.15304 0.008746 -0.007974 0.000403 0.05542 14.30655 0.15555 0.044980 -0.002503 0.006462 2.20844 1.29371 0.24613 0.021022 0.003309 -0.002050 1.25588 15.37714 0.16875 0.003697 0.005103 0.015110 7.36222 1.90198 4.39001 -0.004737 -0.007562 0.009800 7.52343 14.31199 3.89429 -0.001023 0.021366 0.009649 7.01779 2.91289 3.23080 -0.002100 0.008113 0.023254 7.03152 13.17443 2.90222 0.005835 0.003475 0.015095 5.87715 0.03278 7.41268 -0.000304 -0.002655 -0.002408 4.33866 15.96620 7.36547 -0.010183 -0.000852 -0.003526 ----------------------------------------------------------------------------------- total drift: -0.027100 0.027702 -0.001695 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7609235844 eV energy without entropy= -680.7609235844 energy(sigma->0) = -680.76092358 d Force = 0.6907709E-04[-0.237E-03, 0.376E-03] d Energy = 0.9436489E-04-0.253E-04 d Force =-0.5037129E+01[-0.504E+01,-0.504E+01] d Ewald =-0.5037129E+01-0.476E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7881119E-04 (-0.1847110E-02) number of electron 560.0000003 magnetization augmentation part 34.7825109 magnetization free energy = -0.671204459680E+03 energy without entropy= -0.671204459680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4422301E-04 (-0.5003454E-04) number of electron 560.0000003 magnetization augmentation part 34.7824758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9993 0.9993 free energy = -0.671204503903E+03 energy without entropy= -0.671204503903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.2830246E-05 (-0.1066538E-05) number of electron 560.0000003 magnetization augmentation part 34.7824758 magnetization free energy = -0.671204501073E+03 energy without entropy= -0.671204501073E+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 -39.0733 2 -39.1654 3 -38.4741 4 -38.8774 5 -38.5011 6 -38.6789 7 -38.8073 8 -38.6430 9 -42.9809 10 -42.7373 11 -43.0973 12 -43.4685 13 -43.6617 14 -43.5704 15 -43.4058 16 -43.3982 17 -98.3708 18 -98.3600 19 -98.3226 20 -98.6489 21 -98.9634 22 -98.3431 23 -98.0087 24 -97.7986 25 -97.5550 26 -96.9997 27 -96.8248 28 -97.4687 29 -96.8454 30 -96.6002 31 -97.6415 32 -97.2108 33 -78.1757 34 -78.0132 35 -77.8875 36 -78.1096 37 -78.2528 38 -77.7583 39 -77.6818 40 -77.9876 41 -77.6671 42 -78.4160 43 -78.1153 44 -78.5959 45 -78.0533 46 -78.1000 47 -77.7148 48 -78.0737 49 -79.5521 50 -79.6250 51 -78.9508 52 -78.5746 53 -78.7287 54 -79.2047 55 -78.8062 56 -78.3303 57 -78.7258 58 -78.9811 59 -79.5051 60 -77.7358 61 -77.4890 62 -78.6488 63 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165.03343 -1.97388 -0.85445 -4.65333 Kinetic 10167.24773 10219.38789 10312.09069 -42.14060 -18.02921 -76.62977 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.13566 -10.84498 -8.20011 0.27616 0.24720 0.52001 ------------------------------------------------------------------------------------- Total -5.17067 -3.54162 -3.33338 -2.31002 0.07231 0.54267 in kB -2.33641 -1.60031 -1.50622 -1.04380 0.03267 0.24521 external pressure = -1.81 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 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0.416E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22898 8.25934 3.87862 -0.000251 -0.010297 0.004778 5.35184 7.89349 6.44839 0.000469 0.003486 0.001918 5.61448 13.12889 5.99354 -0.002492 0.001500 0.006220 5.75031 2.86580 6.64109 0.005672 0.000974 0.006472 0.07170 0.06189 6.19939 -0.004261 -0.002817 0.000203 3.75771 0.23883 3.60648 0.001944 0.001415 0.002667 2.87827 4.83746 4.23530 0.000741 -0.004186 -0.005107 2.74044 10.90698 4.48188 0.001681 -0.007234 -0.006302 8.96926 12.21827 4.74669 -0.011970 0.006403 -0.001981 8.86376 4.02959 5.10100 -0.011840 0.003833 -0.009347 1.86660 13.15777 1.58170 0.008289 0.006134 0.013112 1.75916 2.88910 8.54301 0.013168 -0.007796 0.010082 1.67498 7.59499 1.53116 0.017942 -0.005778 0.013673 2.21861 8.10771 8.08255 0.005665 -0.008120 0.014334 6.55188 4.97777 1.37747 0.008370 -0.005687 0.001156 5.74910 12.85379 9.47731 0.012473 -0.000427 0.002447 8.50387 13.44159 7.88618 0.000364 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----------------------------------------------------------------------------------- total drift: -0.028403 0.024834 0.008084 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7609539205 eV energy without entropy= -680.7609539205 energy(sigma->0) = -680.76095392 d Force = 0.4168786E-04[-0.856E-05, 0.919E-04] d Energy = 0.3033610E-04 0.114E-04 d Force = 0.1950871E+01[ 0.195E+01, 0.195E+01] d Ewald = 0.1950870E+01 0.432E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3267337E-03 (-0.1594291E-01) number of electron 560.0000004 magnetization augmentation part 34.7831090 magnetization free energy = -0.671204830637E+03 energy without entropy= -0.671204830637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3417613E-03 (-0.4120626E-03) number of electron 560.0000004 magnetization augmentation part 34.7830131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9347 0.9347 free energy = -0.671205172398E+03 energy without entropy= -0.671205172398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3077611E-04 (-0.1104664E-04) number of electron 560.0000004 magnetization augmentation part 34.7830193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 1.0335 1.7123 free energy = -0.671205141622E+03 energy without entropy= -0.671205141622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5526177E-05 (-0.8866759E-05) number of electron 560.0000004 magnetization augmentation part 34.7830193 magnetization free energy = -0.671205136096E+03 energy without entropy= -0.671205136096E+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 -39.0743 2 -39.1654 3 -38.4733 4 -38.8786 5 -38.5010 6 -38.6782 7 -38.8072 8 -38.6421 9 -42.9805 10 -42.7379 11 -43.0940 12 -43.4689 13 -43.6622 14 -43.5692 15 -43.4046 16 -43.3991 17 -98.3722 18 -98.3607 19 -98.3229 20 -98.6516 21 -98.9628 22 -98.3422 23 -98.0055 24 -97.7982 25 -97.5547 26 -96.9996 27 -96.8245 28 -97.4690 29 -96.8459 30 -96.5993 31 -97.6418 32 -97.2105 33 -78.1759 34 -78.0193 35 -77.8892 36 -78.1087 37 -78.2533 38 -77.7663 39 -77.6842 40 -77.9848 41 -77.6680 42 -78.4176 43 -78.1159 44 -78.5980 45 -78.0528 46 -78.0991 47 -77.7140 48 -78.0712 49 -79.5514 50 -79.6251 51 -78.9501 52 -78.5752 53 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0.502E+02 -.622E+01 0.164E+02 0.129E-11 -.128E-12 0.870E-12 -.502E+02 0.626E+01 -.166E+02 0.340E-02 -.154E-01 0.200E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22889 8.25872 3.87909 -0.000303 -0.009770 0.004834 5.35208 7.89367 6.44828 0.000422 0.003677 0.001230 5.61426 13.12894 5.99351 -0.002996 0.001476 0.006194 5.75056 2.86585 6.64157 0.004493 0.002163 0.006325 0.07143 0.06226 6.19950 -0.003554 -0.002959 -0.000782 3.75740 0.23911 3.60665 0.001239 0.002023 0.002487 2.87856 4.83703 4.23515 0.001104 -0.004746 -0.004767 2.74036 10.90638 4.48175 0.002946 -0.007461 -0.006456 8.96902 12.21840 4.74666 -0.011166 0.006391 -0.000993 8.86334 4.02967 5.10096 -0.009501 0.002986 -0.006361 1.86603 13.15806 1.58292 0.002852 0.002865 0.011465 1.75959 2.88911 8.54276 0.009538 -0.008608 0.009263 1.67515 7.59477 1.53155 0.014012 -0.005612 0.011862 2.21895 8.10782 8.08256 -0.001611 -0.009924 0.010836 6.55202 4.97785 1.37754 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0.002206 7.85137 1.25718 22.36891 0.001869 0.013711 -0.005990 5.03925 15.23797 9.27676 0.007693 0.012395 -0.015766 3.82093 14.54499 9.96551 -0.002724 -0.006305 -0.001800 1.39777 2.57994 4.96749 0.007952 -0.002912 0.007719 1.75697 13.63190 4.63855 -0.003756 -0.004295 -0.009752 0.57589 2.08286 3.72511 -0.009448 -0.019547 -0.015078 0.74560 14.33683 3.68677 -0.011617 0.005414 0.006432 6.25437 7.48884 0.40249 -0.007061 0.007369 -0.001267 5.16242 9.06020 1.52608 -0.006747 0.001639 0.009033 7.76131 7.04277 0.61347 0.002851 0.001963 0.007262 5.33558 9.57303 0.06334 -0.001371 0.004356 -0.006046 0.61142 1.26009 0.15289 0.001110 -0.004411 0.003054 0.05559 14.30637 0.15546 0.020367 -0.003674 0.002671 2.20861 1.29361 0.24568 0.010561 -0.003323 -0.007579 1.25585 15.37706 0.16891 0.000703 0.001831 0.014851 7.36194 1.90208 4.39020 -0.004611 -0.003631 0.008048 7.52347 14.31204 3.89449 0.001033 0.009584 0.005577 7.01755 2.91311 3.23103 -0.003708 0.007871 0.017991 7.03129 13.17443 2.90234 0.006573 0.003340 0.014910 5.87693 0.03295 7.41267 0.000556 -0.003223 -0.003249 4.33848 15.96646 7.36558 -0.009663 -0.000527 -0.003012 ----------------------------------------------------------------------------------- total drift: -0.018645 0.025823 0.023149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7618335822 eV energy without entropy= -680.7618335822 energy(sigma->0) = -680.76183358 d Force = 0.8418577E-03[ 0.624E-03, 0.106E-02] d Energy = 0.8796617E-03-0.378E-04 d Force =-0.5648283E+01[-0.565E+01,-0.565E+01] d Ewald =-0.5648283E+01 0.206E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000880 1 .order -0.000842 -0.001060 -0.000624 (g-gl).g = 0.421E-02 g.g = 0.426E-02 gl.gl = 0.496E-02 g(Force) = 0.426E-02 g(Stress)= 0.000E+00 ortho = 0.977E-04 gamma = 0.84879 trial = 0.24383 opt step = 0.59348 (harmonic = 0.59348) maximal distance =0.00295993 next E = -680.762243 (d E = -0.00129) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3404252E-03 (-0.3270381E-01) number of electron 560.0000006 magnetization augmentation part 34.7838386 magnetization free energy = -0.671204801197E+03 energy without entropy= -0.671204801197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6848591E-03 (-0.8461729E-03) number of electron 560.0000006 magnetization augmentation part 34.7837146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9505 0.9505 free energy = -0.671205486056E+03 energy without entropy= -0.671205486056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.6058663E-04 (-0.2490210E-04) number of electron 560.0000006 magnetization augmentation part 34.7837180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 1.0200 1.7478 free energy = -0.671205425469E+03 energy without entropy= -0.671205425469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1204428E-04 (-0.2009809E-04) number of electron 560.0000006 magnetization augmentation part 34.7837594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3084 2.0803 0.9224 0.9224 free energy = -0.671205413425E+03 energy without entropy= -0.671205413425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3134192E-05 (-0.3588146E-05) number of electron 560.0000006 magnetization augmentation part 34.7837594 magnetization free energy = -0.671205410291E+03 energy without entropy= -0.671205410291E+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 -39.0756 2 -39.1657 3 -38.4717 4 -38.8813 5 -38.5010 6 -38.6765 7 -38.8069 8 -38.6399 9 -42.9797 10 -42.7391 11 -43.0881 12 -43.4705 13 -43.6628 14 -43.5675 15 -43.4021 16 -43.4013 17 -98.3746 18 -98.3628 19 -98.3234 20 -98.6564 21 -98.9618 22 -98.3400 23 -98.0008 24 -97.7972 25 -97.5541 26 -96.9995 27 -96.8240 28 -97.4699 29 -96.8470 30 -96.5973 31 -97.6421 32 -97.2097 33 -78.1741 34 -78.0316 35 -77.8928 36 -78.1094 37 -78.2546 38 -77.7772 39 -77.6883 40 -77.9837 41 -77.6730 42 -78.4218 43 -78.1190 44 -78.6011 45 -78.0531 46 -78.0972 47 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----------------------------------------------------------------------------------------------- 0.500E+02 -.586E+01 0.157E+02 -.711E-12 -.842E-12 -.227E-11 -.501E+02 0.588E+01 -.158E+02 0.220E-02 -.136E-02 0.196E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22876 8.25782 3.87976 -0.000297 -0.007766 0.005882 5.35242 7.89394 6.44812 0.000346 0.003879 0.000552 5.61393 13.12903 5.99348 -0.003237 0.001103 0.006372 5.75092 2.86593 6.64228 0.003245 0.003337 0.005489 0.07104 0.06278 6.19964 -0.002202 -0.004013 -0.001922 3.75695 0.23952 3.60690 0.000344 0.003061 0.002206 2.87897 4.83640 4.23495 0.001479 -0.004193 -0.003451 2.74024 10.90552 4.48157 0.003721 -0.007559 -0.007241 8.96866 12.21857 4.74662 -0.009421 0.005846 -0.000104 8.86274 4.02980 5.10089 -0.005278 0.002345 -0.002526 1.86522 13.15847 1.58466 -0.004511 -0.001567 0.009855 1.76019 2.88913 8.54240 0.004658 -0.010064 0.007746 1.67539 7.59446 1.53211 0.009187 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0.002005 0.002208 7.01701 2.91357 3.23137 -0.003427 0.007045 0.015875 7.03072 13.17442 2.90252 0.013105 0.005597 0.021362 5.87641 0.03340 7.41266 0.003480 -0.004567 -0.005189 4.33812 15.96709 7.36585 -0.013001 -0.001645 -0.005566 ----------------------------------------------------------------------------------- total drift: -0.032355 0.024011 0.013874 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7624600774 eV energy without entropy= -680.7624600774 energy(sigma->0) = -680.76246008 d Force = 0.5852836E-03[ 0.275E-03, 0.895E-03] d Energy = 0.6264953E-03-0.412E-04 d Force =-0.8095998E+01[-0.809E+01,-0.810E+01] d Ewald =-0.8095998E+01 0.143E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2454848E-03 (-0.6427332E-02) number of electron 560.0000006 magnetization augmentation part 34.7840731 magnetization free energy = -0.671205167940E+03 energy without entropy= -0.671205167940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1379107E-03 (-0.1671952E-03) number of electron 560.0000006 magnetization augmentation part 34.7840116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9598 0.9598 free energy = -0.671205305851E+03 energy without entropy= -0.671205305851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1206504E-04 (-0.4397440E-05) number of electron 560.0000006 magnetization augmentation part 34.7840273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4052 1.0101 1.8003 free energy = -0.671205293786E+03 energy without entropy= -0.671205293786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1148037E-05 (-0.3712483E-05) number of electron 560.0000006 magnetization augmentation part 34.7840273 magnetization free energy = -0.671205292638E+03 energy without entropy= -0.671205292638E+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 -39.0761 2 -39.1659 3 -38.4710 4 -38.8830 5 -38.5012 6 -38.6755 7 -38.8068 8 -38.6387 9 -42.9792 10 -42.7398 11 -43.0850 12 -43.4716 13 -43.6628 14 -43.5669 15 -43.4007 16 -43.4027 17 -98.3758 18 -98.3641 19 -98.3238 20 -98.6589 21 -98.9612 22 -98.3388 23 -97.9983 24 -97.7965 25 -97.5539 26 -96.9995 27 -96.8238 28 -97.4705 29 -96.8476 30 -96.5963 31 -97.6422 32 -97.2093 33 -78.1743 34 -78.0365 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0.165E+02 -.253E+02 -.588E+02 -.187E+02 0.206E+02 0.599E+01 0.220E+01 0.465E+01 0.393E-03 0.357E-03 0.500E-03 ----------------------------------------------------------------------------------------------- 0.500E+02 -.569E+01 0.153E+02 -.952E-12 0.185E-12 -.231E-11 -.500E+02 0.572E+01 -.155E+02 0.219E-02 -.682E-02 0.199E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22871 8.25742 3.88005 -0.000930 -0.007625 0.006017 5.35257 7.89406 6.44805 0.000277 0.004053 0.000144 5.61378 13.12906 5.99346 -0.003743 0.000769 0.006318 5.75108 2.86597 6.64259 0.002170 0.003945 0.004859 0.07086 0.06302 6.19971 -0.002204 -0.004063 -0.002476 3.75675 0.23970 3.60700 -0.000165 0.003533 0.002097 2.87916 4.83612 4.23485 0.001606 -0.004181 -0.003420 2.74019 10.90513 4.48149 0.004752 -0.007664 -0.007611 8.96850 12.21865 4.74660 -0.008728 0.005602 0.000224 8.86247 4.02985 5.10085 -0.003551 0.002034 -0.001078 1.86486 13.15865 1.58544 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-0.003768 -0.001777 0.015454 7.36104 1.90252 4.39070 -0.004791 -0.001815 0.006221 7.52359 14.31195 3.89507 0.002572 -0.001295 0.000695 7.01677 2.91378 3.23152 -0.003328 0.006640 0.014894 7.03046 13.17441 2.90260 0.015860 0.006564 0.024067 5.87618 0.03361 7.41265 0.004837 -0.005190 -0.006138 4.33795 15.96737 7.36597 -0.014509 -0.002234 -0.006841 ----------------------------------------------------------------------------------- total drift: -0.028873 0.026367 0.017450 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7624996045 eV energy without entropy= -680.7624996045 energy(sigma->0) = -680.76249960 d Force = 0.2982058E-04[-0.628E-04, 0.122E-03] d Energy = 0.3952705E-04-0.971E-05 d Force =-0.3597486E+01[-0.360E+01,-0.360E+01] d Ewald =-0.3597486E+01 0.414E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8996949E-04 (-0.1399299E-01) number of electron 560.0000007 magnetization augmentation part 34.7838969 magnetization free energy = -0.671205383755E+03 energy without entropy= -0.671205383755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3014569E-03 (-0.3627192E-03) number of electron 560.0000007 magnetization augmentation part 34.7839829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 0.9602 free energy = -0.671205685212E+03 energy without entropy= -0.671205685212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2275928E-04 (-0.9258309E-05) number of electron 560.0000007 magnetization augmentation part 34.7839856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2593 1.1220 1.3966 free energy = -0.671205662453E+03 energy without entropy= -0.671205662453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2904337E-05 (-0.5819932E-05) number of electron 560.0000007 magnetization augmentation part 34.7839856 magnetization free energy = -0.671205659548E+03 energy without entropy= -0.671205659548E+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 -39.0767 2 -39.1665 3 -38.4711 4 -38.8835 5 -38.5027 6 -38.6752 7 -38.8062 8 -38.6386 9 -42.9811 10 -42.7398 11 -43.0835 12 -43.4749 13 -43.6631 14 -43.5666 15 -43.3992 16 -43.4038 17 -98.3770 18 -98.3653 19 -98.3242 20 -98.6591 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102270.26686101263.08793************ 701.85882 -60.94155 607.06184 Hartree111293.40255110493.11443************ 433.24380 -50.86431 307.83859 E(xc) -2505.85966 -2506.54613 -2507.44149 0.80703 0.51637 2.01839 Local ************************207294.65519 -1100.72098 130.58595 -836.64594 n-local -668.74895 -677.65448 -681.44179 5.98165 -1.09625 1.07558 augment 154.08374 156.79631 165.06379 -1.95487 -0.82550 -4.66832 Kinetic 10166.93856 10219.68919 10312.63613 -41.85717 -17.53927 -76.75945 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.13339 -10.84543 -8.20025 0.27627 0.24722 0.51984 ------------------------------------------------------------------------------------- Total -5.12736 -3.48602 -3.02864 -2.36544 0.08266 0.44053 in kB -2.31684 -1.57519 -1.36852 -1.06884 0.03735 0.19906 external pressure = -1.75 kB Pullay stress = 0.00 kB VOLUME and 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1.25985 0.15211 -0.008615 -0.001116 0.007700 0.05558 14.30548 0.15482 -0.012075 -0.004597 -0.002255 2.20908 1.29299 0.24340 -0.001642 -0.011356 -0.013451 1.25562 15.37656 0.16945 -0.004888 -0.002742 0.015150 7.36061 1.90270 4.39097 -0.004891 0.002594 0.003931 7.52367 14.31190 3.89533 0.003205 -0.008994 -0.002870 7.01640 2.91412 3.23184 -0.005976 0.006313 0.007460 7.03021 13.17446 2.90289 0.007088 0.004224 0.014910 5.87588 0.03385 7.41260 0.004017 -0.004889 -0.004818 4.33761 15.96775 7.36609 -0.010296 -0.000707 -0.002936 ----------------------------------------------------------------------------------- total drift: -0.025089 0.031569 0.020625 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7631737022 eV energy without entropy= -680.7631737022 energy(sigma->0) = -680.76317370 d Force = 0.6296179E-03[ 0.492E-03, 0.767E-03] d Energy = 0.6740978E-03-0.445E-04 d Force =-0.5260213E+01[-0.526E+01,-0.526E+01] d Ewald =-0.5260213E+01 0.239E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000674 1 .order -0.000630 -0.000767 -0.000492 (g-gl).g = 0.592E-02 g.g = 0.539E-02 gl.gl = 0.426E-02 g(Force) = 0.539E-02 g(Stress)= 0.000E+00 ortho =-0.404E-03 gamma = 1.38976 trial = 0.15876 opt step = 0.26669 (harmonic = 0.44242) maximal distance =0.00196281 next E = -680.763355 (d E = -0.00086) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2913710E-04 (-0.6473854E-02) number of electron 560.0000008 magnetization augmentation part 34.7838774 magnetization free energy = -0.671205633316E+03 energy without entropy= -0.671205633316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1375891E-03 (-0.1682349E-03) number of electron 560.0000008 magnetization augmentation part 34.7839370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 0.9743 free energy = -0.671205770905E+03 energy without entropy= -0.671205770905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1178111E-04 (-0.4460391E-05) number of electron 560.0000008 magnetization augmentation part 34.7839394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2832 1.0735 1.4929 free energy = -0.671205759124E+03 energy without entropy= -0.671205759124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7501949E-06 (-0.3011686E-05) number of electron 560.0000008 magnetization augmentation part 34.7839394 magnetization free energy = -0.671205758373E+03 energy without entropy= -0.671205758373E+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 -39.0772 2 -39.1669 3 -38.4715 4 -38.8837 5 -38.5044 6 -38.6752 7 -38.8058 8 -38.6387 9 -42.9829 10 -42.7398 11 -43.0821 12 -43.4778 13 -43.6633 14 -43.5664 15 -43.3981 16 -43.4050 17 -98.3785 18 -98.3661 19 -98.3246 20 -98.6596 21 -98.9611 22 -98.3356 23 -97.9971 24 -97.7950 25 -97.5541 26 -96.9992 27 -96.8234 28 -97.4739 29 -96.8504 30 -96.5984 31 -97.6418 32 -97.2096 33 -78.1723 34 -78.0357 35 -77.8976 36 -78.1121 37 -78.2600 38 -77.7716 39 -77.6925 40 -77.9969 41 -77.6788 42 -78.4291 43 -78.1208 44 -78.6054 45 -78.0559 46 -78.1006 47 -77.7087 48 -78.0657 49 -79.5518 50 -79.6198 51 -78.9499 52 -78.5783 53 -78.7313 54 -79.2149 55 -78.8097 56 -78.3369 57 -78.7273 58 -78.9780 59 -79.5066 60 -77.7236 61 -77.4780 62 -78.6343 63 -77.5117 64 -78.4194 65 -78.0379 66 -78.6666 67 -78.1076 68 -77.4099 69 -77.4791 70 -77.9312 71 -77.4019 72 -78.5713 73 -78.0352 74 -77.5391 75 -77.3528 76 -77.8463 77 -78.9943 78 -78.6989 79 -79.2405 80 -79.1165 81 -79.4999 82 -77.8591 83 -78.4640 84 -78.5367 85 -78.6363 86 -78.8431 87 -42.5047 88 -43.2329 89 -42.7131 90 -43.3472 91 -42.3760 92 -42.4052 93 -42.2858 94 -41.4804 95 -41.9213 96 -41.9289 97 -42.0717 98 -43.1275 99 -42.0819 100 -41.9679 101 -41.8842 102 -41.7296 103 -42.3474 104 -42.5715 105 -41.8391 106 -42.4562 107 -42.7170 108 -43.0347 109 -41.4624 110 -42.0095 111 -41.9642 112 -42.3647 113 -42.2013 114 -42.4711 115 -41.9419 116 -41.9488 117 -42.3166 118 -42.4327 119 -42.5776 120 -43.2855 121 -41.2527 122 -42.5564 123 -41.5269 124 -40.7834 125 -41.9646 126 -42.2166 127 -41.7549 128 -41.5902 129 -42.4153 130 -42.3135 E-fermi : -3.4986 XC(G=0): -4.1662 alpha+bet : -3.3226 Fermi energy: -3.4986318069 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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3.1991 0.00000 301 3.2222 0.00000 302 3.2477 0.00000 303 3.2699 0.00000 304 3.3440 0.00000 305 3.3803 0.00000 306 3.3945 0.00000 307 3.4023 0.00000 308 3.4867 0.00000 309 3.5006 0.00000 310 3.5544 0.00000 311 3.6039 0.00000 312 3.6193 0.00000 313 3.6330 0.00000 314 3.6460 0.00000 315 3.6897 0.00000 316 3.7083 0.00000 317 3.7611 0.00000 318 3.7856 0.00000 319 3.8316 0.00000 320 3.8583 0.00000 321 3.9103 0.00000 322 3.9408 0.00000 323 3.9869 0.00000 324 4.0238 0.00000 325 4.0471 0.00000 326 4.0703 0.00000 327 4.1077 0.00000 328 4.1392 0.00000 329 4.1626 0.00000 330 4.2145 0.00000 331 4.2489 0.00000 332 4.2653 0.00000 333 4.2726 0.00000 334 4.3055 0.00000 335 4.3273 0.00000 336 4.3601 0.00000 337 4.3874 0.00000 338 4.4093 0.00000 339 4.4267 0.00000 340 4.4404 0.00000 341 4.4648 0.00000 342 4.4860 0.00000 343 4.5076 0.00000 344 4.5278 0.00000 345 4.5619 0.00000 346 4.5700 0.00000 347 4.6024 0.00000 348 4.6263 0.00000 349 4.6417 0.00000 350 4.6735 0.00000 351 4.6860 0.00000 352 4.7156 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8913 2.00000 2 -31.8103 2.00000 3 -31.6100 2.00000 4 -31.5400 2.00000 5 -31.3890 2.00000 6 -31.3741 2.00000 7 -31.2426 2.00000 8 -31.2242 2.00000 9 -27.3986 2.00000 10 -27.0229 2.00000 11 -26.8128 2.00000 12 -26.7164 2.00000 13 -26.6774 2.00000 14 -26.6677 2.00000 15 -26.3182 2.00000 16 -26.2155 2.00000 17 -24.3825 2.00000 18 -24.1267 2.00000 19 -24.1111 2.00000 20 -24.0240 2.00000 21 -23.9207 2.00000 22 -23.7485 2.00000 23 -23.7460 2.00000 24 -23.7168 2.00000 25 -23.6436 2.00000 26 -23.6218 2.00000 27 -23.4421 2.00000 28 -23.4131 2.00000 29 -23.3894 2.00000 30 -23.3806 2.00000 31 -23.3704 2.00000 32 -23.3448 2.00000 33 -23.1877 2.00000 34 -23.1846 2.00000 35 -23.1515 2.00000 36 -23.1380 2.00000 37 -23.1055 2.00000 38 -22.9536 2.00000 39 -22.9165 2.00000 40 -22.9122 2.00000 41 -22.8182 2.00000 42 -22.8036 2.00000 43 -22.6665 2.00000 44 -22.6403 2.00000 45 -22.6030 2.00000 46 -22.5711 2.00000 47 -22.5698 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2.00000 146 -9.2696 2.00000 147 -9.2644 2.00000 148 -9.2544 2.00000 149 -9.1728 2.00000 150 -9.0822 2.00000 151 -9.0567 2.00000 152 -9.0418 2.00000 153 -8.9814 2.00000 154 -8.9303 2.00000 155 -8.8866 2.00000 156 -8.8615 2.00000 157 -8.7603 2.00000 158 -8.5922 2.00000 159 -8.5185 2.00000 160 -8.4643 2.00000 161 -8.2927 2.00000 162 -8.2461 2.00000 163 -8.2159 2.00000 164 -8.1485 2.00000 165 -8.1228 2.00000 166 -7.7988 2.00000 167 -7.7313 2.00000 168 -7.6512 2.00000 169 -7.4934 2.00000 170 -7.4672 2.00000 171 -7.4141 2.00000 172 -7.2977 2.00000 173 -7.2007 2.00000 174 -7.1470 2.00000 175 -7.1269 2.00000 176 -7.0823 2.00000 177 -7.0354 2.00000 178 -6.9965 2.00000 179 -6.9806 2.00000 180 -6.9487 2.00000 181 -6.9384 2.00000 182 -6.8951 2.00000 183 -6.8850 2.00000 184 -6.8269 2.00000 185 -6.8035 2.00000 186 -6.7618 2.00000 187 -6.7162 2.00000 188 -6.7036 2.00000 189 -6.6886 2.00000 190 -6.6504 2.00000 191 -6.6232 2.00000 192 -6.5753 2.00000 193 -6.5209 2.00000 194 -6.5065 2.00000 195 -6.4612 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0.155E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22856 8.25637 3.88084 -0.001156 -0.007398 0.006305 5.35294 7.89439 6.44788 0.000312 0.002971 -0.000526 5.61339 13.12916 5.99350 -0.005121 0.000331 0.006160 5.75149 2.86610 6.64339 0.002210 0.005256 0.006981 0.07042 0.06353 6.19983 -0.001344 -0.005464 -0.004412 3.75628 0.24018 3.60729 -0.000037 0.003463 0.001225 2.87962 4.83541 4.23459 0.000483 -0.002895 -0.002738 2.74013 10.90412 4.48120 0.005703 -0.007327 -0.006727 8.96801 12.21891 4.74655 -0.007020 0.003697 0.001207 8.86179 4.03001 5.10077 -0.000799 0.003852 0.001404 1.86390 13.15905 1.58740 -0.018156 -0.006664 0.005216 1.76114 2.88902 8.54195 0.006152 -0.002421 0.004600 1.67584 7.59393 1.53306 0.001640 -0.003056 0.005593 2.21992 8.10809 8.08266 -0.022931 -0.013148 -0.000880 6.55264 4.97808 1.37772 0.006240 -0.000378 -0.008612 5.75221 12.85356 9.47714 -0.015814 -0.009621 -0.006485 8.50435 13.44166 7.88552 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0.000337 -0.000218 ----------------------------------------------------------------------------------- total drift: -0.024759 0.032726 0.018380 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7634817372 eV energy without entropy= -680.7634817372 energy(sigma->0) = -680.76348174 d Force = 0.2791143E-03[ 0.224E-03, 0.334E-03] d Energy = 0.3080350E-03-0.289E-04 d Force =-0.3574695E+01[-0.357E+01,-0.358E+01] d Ewald =-0.3574695E+01-0.170E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6735471E-03 (-0.2584129E-01) number of electron 560.0000009 magnetization augmentation part 34.7837426 magnetization free energy = -0.671205085576E+03 energy without entropy= -0.671205085576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5509267E-03 (-0.6608267E-03) number of electron 560.0000009 magnetization augmentation part 34.7838726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9665 0.9665 free energy = -0.671205636503E+03 energy without entropy= -0.671205636503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3995178E-04 (-0.1774279E-04) number of electron 560.0000009 magnetization augmentation part 34.7838615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2821 1.1092 1.4551 free energy = -0.671205596551E+03 energy without entropy= -0.671205596551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8026123E-05 (-0.1169625E-04) number of electron 560.0000009 magnetization augmentation part 34.7838562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2253 1.7261 0.9748 0.9748 free energy = -0.671205588525E+03 energy without entropy= -0.671205588525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1221255E-05 (-0.1852643E-05) number of electron 560.0000009 magnetization augmentation part 34.7838562 magnetization free energy = -0.671205587304E+03 energy without entropy= -0.671205587304E+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 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251756 Edisp (eV): -9.55814 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102280.36491101274.34081************ 700.38135 -61.52824 607.17378 Hartree111303.71372110503.18103************ 433.10818 -50.73923 307.61588 E(xc) -2505.85869 -2506.54541 -2507.44641 0.80574 0.51294 2.01921 Local ************************207315.29193 -1099.37447 130.84222 -836.40442 n-local -668.80828 -677.60482 -681.42057 5.92904 -1.12242 1.08796 augment 154.06851 156.79866 165.07427 -1.94343 -0.81165 -4.67471 Kinetic 10166.84994 10219.64973 10312.80089 -41.61471 -17.28516 -76.88103 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.13354 -10.84547 -8.20040 0.27668 0.24727 0.51952 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0.000021 0.74526 14.33845 3.68607 -0.013780 0.009373 -0.003209 6.25426 7.49088 0.40329 -0.004167 0.004106 -0.000767 5.16090 9.06012 1.52595 -0.006013 -0.001676 0.004718 7.76122 7.04333 0.61583 -0.004322 0.001939 0.003768 5.33308 9.57352 0.06346 -0.003039 -0.001711 -0.005082 0.61177 1.25971 0.15172 -0.003997 -0.004344 0.006449 0.05549 14.30488 0.15442 -0.022988 -0.004698 -0.003985 2.20935 1.29248 0.24183 -0.001676 -0.011530 -0.013176 1.25543 15.37623 0.16995 -0.007171 -0.004713 0.014553 7.35973 1.90307 4.39151 -0.005178 0.012021 -0.000762 7.52382 14.31180 3.89585 0.004452 -0.025207 -0.010257 7.01565 2.91481 3.23250 -0.011291 0.005801 -0.007359 7.02972 13.17455 2.90350 -0.011119 -0.000537 -0.003997 5.87529 0.03436 7.41249 0.002834 -0.003908 -0.002163 4.33692 15.96853 7.36633 -0.001428 0.002560 0.005249 ----------------------------------------------------------------------------------- total drift: -0.029307 0.031507 0.014559 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7637300292 eV energy without entropy= -680.7637300292 energy(sigma->0) = -680.76373003 d Force = 0.2339820E-03[ 0.204E-04, 0.448E-03] d Energy = 0.2482920E-03-0.143E-04 d Force =-0.7146297E+01[-0.714E+01,-0.715E+01] d Ewald =-0.7146297E+01-0.161E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1696336E-03 (-0.1313033E-01) number of electron 560.0000009 magnetization augmentation part 34.7834835 magnetization free energy = -0.671205758159E+03 energy without entropy= -0.671205758159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2923953E-03 (-0.3430975E-03) number of electron 560.0000009 magnetization augmentation part 34.7835994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 0.9599 free energy = -0.671206050554E+03 energy without entropy= -0.671206050554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2113674E-04 (-0.9163908E-05) number of electron 560.0000009 magnetization augmentation part 34.7835646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 1.0340 1.9176 free energy = -0.671206029417E+03 energy without entropy= -0.671206029417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5278853E-06 (-0.7844361E-05) number of electron 560.0000009 magnetization augmentation part 34.7835646 magnetization free energy = -0.671206028890E+03 energy without entropy= -0.671206028890E+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 -39.0772 2 -39.1675 3 -38.4717 4 -38.8850 5 -38.5081 6 -38.6758 7 -38.8048 8 -38.6380 9 -42.9871 10 -42.7380 11 -43.0800 12 -43.4826 13 -43.6642 14 -43.5658 15 -43.3960 16 -43.4070 17 -98.3801 18 -98.3668 19 -98.3251 20 -98.6573 21 -98.9622 22 -98.3319 23 -98.0002 24 -97.7929 25 -97.5539 26 -96.9989 27 -96.8233 28 -97.4779 29 -96.8533 30 -96.6021 31 -97.6416 32 -97.2097 33 -78.1711 34 -78.0340 35 -77.9004 36 -78.1116 37 -78.2650 38 -77.7648 39 -77.6935 40 -78.0048 41 -77.6809 42 -78.4307 43 -78.1230 44 -78.6064 45 -78.0576 46 -78.1048 47 -77.7068 48 -78.0635 49 -79.5527 50 -79.6162 51 -78.9504 52 -78.5807 53 -78.7361 54 -79.2190 55 -78.8116 56 -78.3345 57 -78.7296 58 -78.9762 59 -79.5076 60 -77.7225 61 -77.4798 62 -78.6364 63 -77.5069 64 -78.4205 65 -78.0362 66 -78.6683 67 -78.1022 68 -77.4097 69 -77.4797 70 -77.9312 71 -77.3975 72 -78.5669 73 -78.0365 74 -77.5427 75 -77.3489 76 -77.8451 77 -78.9939 78 -78.6975 79 -79.2454 80 -79.1133 81 -79.4978 82 -77.8587 83 -78.4609 84 -78.5401 85 -78.6403 86 -78.8479 87 -42.5054 88 -43.2361 89 -42.7085 90 -43.3376 91 -42.3770 92 -42.4091 93 -42.2857 94 -41.4850 95 -41.9316 96 -41.9292 97 -42.0775 98 -43.1276 99 -42.0824 100 -41.9638 101 -41.8901 102 -41.7280 103 -42.3523 104 -42.5717 105 -41.8435 106 -42.4561 107 -42.7190 108 -43.0361 109 -41.4594 110 -42.0000 111 -41.9543 112 -42.3624 113 -42.1950 114 -42.4807 115 -41.9324 116 -41.9483 117 -42.3118 118 -42.4279 119 -42.5757 120 -43.2818 121 -41.2491 122 -42.5494 123 -41.5293 124 -40.7810 125 -41.9674 126 -42.2229 127 -41.7604 128 -41.5957 129 -42.4168 130 -42.3147 E-fermi : -3.4975 XC(G=0): -4.1636 alpha+bet : -3.3226 Fermi energy: -3.4974618169 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.4324 2.00000 53 -22.4235 2.00000 54 -22.4052 2.00000 55 -22.3503 2.00000 56 -22.3335 2.00000 57 -22.2792 2.00000 58 -22.2413 2.00000 59 -22.1789 2.00000 60 -21.9984 2.00000 61 -21.8636 2.00000 62 -21.7302 2.00000 63 -17.3444 2.00000 64 -17.1911 2.00000 65 -17.1659 2.00000 66 -16.8865 2.00000 67 -16.6738 2.00000 68 -16.4442 2.00000 69 -16.4346 2.00000 70 -16.2675 2.00000 71 -15.4596 2.00000 72 -15.3877 2.00000 73 -15.3501 2.00000 74 -15.3360 2.00000 75 -15.3143 2.00000 76 -15.2509 2.00000 77 -15.1349 2.00000 78 -15.1279 2.00000 79 -15.1173 2.00000 80 -15.1113 2.00000 81 -15.0628 2.00000 82 -15.0280 2.00000 83 -14.9566 2.00000 84 -14.9186 2.00000 85 -14.9035 2.00000 86 -14.8808 2.00000 87 -14.8627 2.00000 88 -14.8455 2.00000 89 -14.8294 2.00000 90 -14.7980 2.00000 91 -14.7650 2.00000 92 -14.7418 2.00000 93 -14.7278 2.00000 94 -14.6997 2.00000 95 -13.0510 2.00000 96 -12.9667 2.00000 97 -12.6717 2.00000 98 -12.6359 2.00000 99 -12.5366 2.00000 100 -12.4013 2.00000 101 -12.1670 2.00000 102 -12.0970 2.00000 103 -12.0056 2.00000 104 -11.7925 2.00000 105 -11.7835 2.00000 106 -11.7593 2.00000 107 -11.7395 2.00000 108 -11.6424 2.00000 109 -11.5891 2.00000 110 -11.5666 2.00000 111 -11.4388 2.00000 112 -11.4039 2.00000 113 -11.3156 2.00000 114 -11.2862 2.00000 115 -11.1940 2.00000 116 -11.0832 2.00000 117 -11.0533 2.00000 118 -11.0394 2.00000 119 -10.9763 2.00000 120 -10.9504 2.00000 121 -10.9299 2.00000 122 -10.8131 2.00000 123 -10.7728 2.00000 124 -10.6414 2.00000 125 -10.5111 2.00000 126 -10.4796 2.00000 127 -10.3395 2.00000 128 -10.3286 2.00000 129 -10.2908 2.00000 130 -10.2369 2.00000 131 -10.1537 2.00000 132 -10.0857 2.00000 133 -10.0764 2.00000 134 -10.0187 2.00000 135 -9.9750 2.00000 136 -9.8752 2.00000 137 -9.8086 2.00000 138 -9.7220 2.00000 139 -9.6468 2.00000 140 -9.5685 2.00000 141 -9.4944 2.00000 142 -9.4247 2.00000 143 -9.3918 2.00000 144 -9.3840 2.00000 145 -9.3201 2.00000 146 -9.3181 2.00000 147 -9.2794 2.00000 148 -9.2471 2.00000 149 -9.1536 2.00000 150 -9.1149 2.00000 151 -9.0737 2.00000 152 -9.0566 2.00000 153 -8.9963 2.00000 154 -8.9711 2.00000 155 -8.8884 2.00000 156 -8.8444 2.00000 157 -8.7502 2.00000 158 -8.5514 2.00000 159 -8.5172 2.00000 160 -8.4894 2.00000 161 -8.3081 2.00000 162 -8.2047 2.00000 163 -8.1784 2.00000 164 -8.1208 2.00000 165 -8.1141 2.00000 166 -7.8245 2.00000 167 -7.7975 2.00000 168 -7.7075 2.00000 169 -7.5415 2.00000 170 -7.5078 2.00000 171 -7.4379 2.00000 172 -7.2725 2.00000 173 -7.1810 2.00000 174 -7.1591 2.00000 175 -7.1222 2.00000 176 -7.0942 2.00000 177 -7.0441 2.00000 178 -7.0009 2.00000 179 -6.9874 2.00000 180 -6.9338 2.00000 181 -6.9043 2.00000 182 -6.8974 2.00000 183 -6.8690 2.00000 184 -6.8351 2.00000 185 -6.7883 2.00000 186 -6.7689 2.00000 187 -6.7228 2.00000 188 -6.7005 2.00000 189 -6.6696 2.00000 190 -6.6496 2.00000 191 -6.6229 2.00000 192 -6.5856 2.00000 193 -6.5566 2.00000 194 -6.5198 2.00000 195 -6.5002 2.00000 196 -6.4795 2.00000 197 -6.4550 2.00000 198 -6.4066 2.00000 199 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3.1978 0.00000 301 3.2231 0.00000 302 3.2464 0.00000 303 3.2699 0.00000 304 3.3427 0.00000 305 3.3826 0.00000 306 3.3964 0.00000 307 3.4054 0.00000 308 3.4897 0.00000 309 3.5023 0.00000 310 3.5559 0.00000 311 3.6074 0.00000 312 3.6199 0.00000 313 3.6332 0.00000 314 3.6458 0.00000 315 3.6900 0.00000 316 3.7088 0.00000 317 3.7594 0.00000 318 3.7863 0.00000 319 3.8315 0.00000 320 3.8577 0.00000 321 3.9106 0.00000 322 3.9409 0.00000 323 3.9888 0.00000 324 4.0243 0.00000 325 4.0480 0.00000 326 4.0719 0.00000 327 4.1107 0.00000 328 4.1405 0.00000 329 4.1647 0.00000 330 4.2151 0.00000 331 4.2486 0.00000 332 4.2667 0.00000 333 4.2726 0.00000 334 4.3049 0.00000 335 4.3287 0.00000 336 4.3617 0.00000 337 4.3890 0.00000 338 4.4097 0.00000 339 4.4286 0.00000 340 4.4424 0.00000 341 4.4656 0.00000 342 4.4872 0.00000 343 4.5057 0.00000 344 4.5298 0.00000 345 4.5646 0.00000 346 4.5704 0.00000 347 4.6032 0.00000 348 4.6268 0.00000 349 4.6417 0.00000 350 4.6736 0.00000 351 4.6876 0.00000 352 4.7147 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8918 2.00000 2 -31.8103 2.00000 3 -31.6113 2.00000 4 -31.5391 2.00000 5 -31.3896 2.00000 6 -31.3735 2.00000 7 -31.2463 2.00000 8 -31.2244 2.00000 9 -27.3959 2.00000 10 -27.0300 2.00000 11 -26.8144 2.00000 12 -26.7222 2.00000 13 -26.6771 2.00000 14 -26.6672 2.00000 15 -26.3108 2.00000 16 -26.2162 2.00000 17 -24.3786 2.00000 18 -24.1275 2.00000 19 -24.1133 2.00000 20 -24.0198 2.00000 21 -23.9220 2.00000 22 -23.7525 2.00000 23 -23.7464 2.00000 24 -23.7162 2.00000 25 -23.6399 2.00000 26 -23.6230 2.00000 27 -23.4451 2.00000 28 -23.4136 2.00000 29 -23.3929 2.00000 30 -23.3805 2.00000 31 -23.3664 2.00000 32 -23.3470 2.00000 33 -23.1934 2.00000 34 -23.1773 2.00000 35 -23.1557 2.00000 36 -23.1405 2.00000 37 -23.1017 2.00000 38 -22.9558 2.00000 39 -22.9204 2.00000 40 -22.9137 2.00000 41 -22.8167 2.00000 42 -22.8057 2.00000 43 -22.6671 2.00000 44 -22.6403 2.00000 45 -22.6028 2.00000 46 -22.5771 2.00000 47 -22.5664 2.00000 48 -22.5423 2.00000 49 -22.4934 2.00000 50 -22.4894 2.00000 51 -22.4601 2.00000 52 -22.4325 2.00000 53 -22.4239 2.00000 54 -22.3810 2.00000 55 -22.3548 2.00000 56 -22.3332 2.00000 57 -22.2983 2.00000 58 -22.2419 2.00000 59 -22.1766 2.00000 60 -21.9985 2.00000 61 -21.8637 2.00000 62 -21.7302 2.00000 63 -17.3444 2.00000 64 -17.1959 2.00000 65 -17.1662 2.00000 66 -16.8852 2.00000 67 -16.6662 2.00000 68 -16.4633 2.00000 69 -16.4198 2.00000 70 -16.2609 2.00000 71 -15.4627 2.00000 72 -15.3876 2.00000 73 -15.3481 2.00000 74 -15.3414 2.00000 75 -15.3153 2.00000 76 -15.2500 2.00000 77 -15.1341 2.00000 78 -15.1281 2.00000 79 -15.1170 2.00000 80 -15.1122 2.00000 81 -15.0626 2.00000 82 -15.0275 2.00000 83 -14.9558 2.00000 84 -14.9189 2.00000 85 -14.9036 2.00000 86 -14.8805 2.00000 87 -14.8693 2.00000 88 -14.8468 2.00000 89 -14.8285 2.00000 90 -14.7980 2.00000 91 -14.7736 2.00000 92 -14.7395 2.00000 93 -14.7221 2.00000 94 -14.6949 2.00000 95 -13.0451 2.00000 96 -12.9624 2.00000 97 -12.6580 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7.52683 10.34912 5.98389 0.002307 0.005348 0.006166 7.28121 5.46249 6.89350 -0.003838 -0.009342 -0.000862 2.45024 14.99368 8.30762 0.003774 -0.002435 -0.018254 2.60151 0.74508 9.60003 -0.000369 -0.001022 -0.000020 1.30887 14.97692 9.33807 0.012403 0.002132 -0.005282 3.79564 1.80042 9.79254 0.002753 -0.004744 -0.005808 7.74988 11.38902 9.55726 -0.002814 -0.003278 -0.003392 7.95008 5.08803 8.76572 -0.006360 0.001213 0.003205 6.41770 10.50486 9.67111 -0.000349 -0.000921 -0.004964 6.38560 5.29422 8.83330 0.007192 0.000547 -0.003413 0.24840 10.19267 6.19379 0.003021 -0.012653 -0.005279 0.86272 6.09964 5.90001 -0.000944 -0.000572 -0.004436 0.28271 11.47032 7.06743 0.007077 -0.002165 -0.000551 1.22366 4.97456 6.93144 0.004241 0.006324 -0.005948 3.69744 8.17843 3.21351 -0.001001 -0.002884 -0.002081 4.00256 6.78472 2.64616 0.014614 -0.012559 0.004102 7.65698 1.86743 0.77437 0.006906 0.000144 -0.007890 7.85558 1.26362 22.36570 0.009294 0.015843 0.006961 5.03795 15.23771 9.27578 0.004934 -0.007633 0.000148 3.82059 14.54126 9.96316 -0.002707 -0.006706 -0.000601 1.39592 2.58005 4.96829 -0.003221 0.006235 -0.006665 1.75882 13.63048 4.63148 0.002886 -0.007325 -0.011056 0.57283 2.08260 3.72586 0.001475 0.013019 0.004942 0.74501 14.33884 3.68593 -0.010514 0.004216 -0.002912 6.25417 7.49127 0.40340 -0.002251 0.002465 -0.000588 5.16057 9.06010 1.52603 -0.005832 -0.003212 -0.001003 7.76115 7.04344 0.61626 -0.000824 0.005195 0.004518 5.33265 9.57361 0.06340 -0.003543 -0.003334 -0.003994 0.61175 1.25961 0.15163 0.002552 -0.007286 0.004422 0.05521 14.30458 0.15421 0.001361 -0.003263 -0.000416 2.20944 1.29214 0.24103 0.005511 -0.006397 -0.008956 1.25528 15.37604 0.17031 -0.005436 -0.003617 0.014036 7.35931 1.90335 4.39173 -0.005875 0.006051 0.000194 7.52394 14.31148 3.89596 0.000348 -0.007375 -0.005707 7.01522 2.91517 3.23270 -0.009448 0.004644 -0.004414 7.02939 13.17458 2.90370 -0.010920 0.000385 -0.002936 5.87507 0.03453 7.41242 -0.001546 -0.002988 0.000832 4.33661 15.96887 7.36649 -0.000820 0.002817 0.005868 ----------------------------------------------------------------------------------- total drift: -0.027518 0.026989 0.006559 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7644509294 eV energy without entropy= -680.7644509294 energy(sigma->0) = -680.76445093 d Force = 0.6823229E-03[ 0.476E-03, 0.888E-03] d Energy = 0.7209001E-03-0.386E-04 d Force =-0.4180543E+01[-0.418E+01,-0.418E+01] d Ewald =-0.4180543E+01 0.321E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000721 1 .order -0.000682 -0.000888 -0.000476 (g-gl).g = 0.324E-02 g.g = 0.392E-02 gl.gl = 0.539E-02 g(Force) = 0.392E-02 g(Stress)= 0.000E+00 ortho = 0.944E-04 gamma = 0.60065 trial = 0.22352 opt step = 0.48220 (harmonic = 0.48220) maximal distance =0.00226958 next E = -680.764688 (d E = -0.00096) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2752840E-03 (-0.1772632E-01) number of electron 560.0000010 magnetization augmentation part 34.7831001 magnetization free energy = -0.671205754133E+03 energy without entropy= -0.671205754133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3972743E-03 (-0.4747507E-03) number of electron 560.0000010 magnetization augmentation part 34.7832598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9532 0.9532 free energy = -0.671206151408E+03 energy without entropy= -0.671206151408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3091092E-04 (-0.1323961E-04) number of electron 560.0000010 magnetization augmentation part 34.7832192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 1.0293 1.9072 free energy = -0.671206120497E+03 energy without entropy= -0.671206120497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2247645E-05 (-0.1226156E-04) number of electron 560.0000010 magnetization augmentation part 34.7831675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3133 2.1229 0.9086 0.9086 free energy = -0.671206118249E+03 energy without entropy= -0.671206118249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1880180E-05 (-0.2360747E-05) number of electron 560.0000010 magnetization augmentation part 34.7831675 magnetization free energy = -0.671206116369E+03 energy without entropy= -0.671206116369E+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 -39.0758 2 -39.1666 3 -38.4703 4 -38.8866 5 -38.5078 6 -38.6764 7 -38.8051 8 -38.6362 9 -42.9871 10 -42.7356 11 -43.0804 12 -43.4811 13 -43.6653 14 -43.5650 15 -43.3970 16 -43.4062 17 -98.3786 18 -98.3659 19 -98.3241 20 -98.6549 21 -98.9639 22 -98.3308 23 -98.0040 24 -97.7922 25 -97.5530 26 -96.9982 27 -96.8223 28 -97.4787 29 -96.8534 30 -96.6038 31 -97.6421 32 -97.2092 33 -78.1712 34 -78.0311 35 -77.8982 36 -78.1090 37 -78.2644 38 -77.7672 39 -77.6908 40 -78.0005 41 -77.6790 42 -78.4263 43 -78.1227 44 -78.6036 45 -78.0575 46 -78.1056 47 -77.7044 48 -78.0649 49 -79.5527 50 -79.6156 51 -78.9494 52 -78.5819 53 -78.7368 54 -79.2191 55 -78.8103 56 -78.3333 57 -78.7297 58 -78.9747 59 -79.5082 60 -77.7275 61 -77.4824 62 -78.6432 63 -77.5075 64 -78.4258 65 -78.0388 66 -78.6692 67 -78.0991 68 -77.4164 69 -77.4813 70 -77.9318 71 -77.3927 72 -78.5596 73 -78.0327 74 -77.5454 75 -77.3458 76 -77.8464 77 -78.9918 78 -78.6963 79 -79.2473 80 -79.1131 81 -79.4974 82 -77.8602 83 -78.4617 84 -78.5409 85 -78.6420 86 -78.8505 87 -42.5036 88 -43.2392 89 -42.7093 90 -43.3294 91 -42.3759 92 -42.4098 93 -42.2842 94 -41.4890 95 -41.9312 96 -41.9275 97 -42.0825 98 -43.1232 99 -42.0827 100 -41.9633 101 -41.8908 102 -41.7267 103 -42.3491 104 -42.5715 105 -41.8457 106 -42.4547 107 -42.7223 108 -43.0333 109 -41.4598 110 -41.9974 111 -41.9470 112 -42.3581 113 -42.1901 114 -42.4858 115 -41.9292 116 -41.9463 117 -42.3106 118 -42.4256 119 -42.5771 120 -43.2810 121 -41.2480 122 -42.5431 123 -41.5340 124 -40.7823 125 -41.9698 126 -42.2303 127 -41.7597 128 -41.5956 129 -42.4165 130 -42.3158 E-fermi : -3.4959 XC(G=0): -4.1597 alpha+bet : -3.3226 Fermi energy: -3.4959310625 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8909 2.00000 2 -31.8088 2.00000 3 -31.6129 2.00000 4 -31.5394 2.00000 5 -31.3903 2.00000 6 -31.3718 2.00000 7 -31.2460 2.00000 8 -31.2231 2.00000 9 -27.3945 2.00000 10 -27.0347 2.00000 11 -26.8142 2.00000 12 -26.7237 2.00000 13 -26.6755 2.00000 14 -26.6686 2.00000 15 -26.3044 2.00000 16 -26.2175 2.00000 17 -24.3760 2.00000 18 -24.1285 2.00000 19 -24.1137 2.00000 20 -24.0189 2.00000 21 -23.9189 2.00000 22 -23.7532 2.00000 23 -23.7444 2.00000 24 -23.7122 2.00000 25 -23.6380 2.00000 26 -23.6221 2.00000 27 -23.4435 2.00000 28 -23.4207 2.00000 29 -23.3941 2.00000 30 -23.3908 2.00000 31 -23.3609 2.00000 32 -23.3476 2.00000 33 -23.1981 2.00000 34 -23.1662 2.00000 35 -23.1587 2.00000 36 -23.1413 2.00000 37 -23.1006 2.00000 38 -22.9554 2.00000 39 -22.9167 2.00000 40 -22.9079 2.00000 41 -22.8310 2.00000 42 -22.8028 2.00000 43 -22.6783 2.00000 44 -22.6403 2.00000 45 -22.6061 2.00000 46 -22.5762 2.00000 47 -22.5602 2.00000 48 -22.5424 2.00000 49 -22.4930 2.00000 50 -22.4888 2.00000 51 -22.4590 2.00000 52 -22.4328 2.00000 53 -22.4195 2.00000 54 -22.4042 2.00000 55 -22.3459 2.00000 56 -22.3303 2.00000 57 -22.2795 2.00000 58 -22.2415 2.00000 59 -22.1785 2.00000 60 -21.9939 2.00000 61 -21.8601 2.00000 62 -21.7357 2.00000 63 -17.3448 2.00000 64 -17.1903 2.00000 65 -17.1666 2.00000 66 -16.8860 2.00000 67 -16.6731 2.00000 68 -16.4443 2.00000 69 -16.4337 2.00000 70 -16.2694 2.00000 71 -15.4587 2.00000 72 -15.3868 2.00000 73 -15.3487 2.00000 74 -15.3350 2.00000 75 -15.3128 2.00000 76 -15.2496 2.00000 77 -15.1359 2.00000 78 -15.1294 2.00000 79 -15.1186 2.00000 80 -15.1122 2.00000 81 -15.0632 2.00000 82 -15.0284 2.00000 83 -14.9550 2.00000 84 -14.9169 2.00000 85 -14.9041 2.00000 86 -14.8813 2.00000 87 -14.8633 2.00000 88 -14.8442 2.00000 89 -14.8282 2.00000 90 -14.7977 2.00000 91 -14.7643 2.00000 92 -14.7406 2.00000 93 -14.7273 2.00000 94 -14.6990 2.00000 95 -13.0526 2.00000 96 -12.9631 2.00000 97 -12.6696 2.00000 98 -12.6339 2.00000 99 -12.5361 2.00000 100 -12.3999 2.00000 101 -12.1693 2.00000 102 -12.0956 2.00000 103 -12.0062 2.00000 104 -11.7921 2.00000 105 -11.7834 2.00000 106 -11.7593 2.00000 107 -11.7361 2.00000 108 -11.6427 2.00000 109 -11.5894 2.00000 110 -11.5658 2.00000 111 -11.4379 2.00000 112 -11.4026 2.00000 113 -11.3163 2.00000 114 -11.2837 2.00000 115 -11.1933 2.00000 116 -11.0820 2.00000 117 -11.0526 2.00000 118 -11.0392 2.00000 119 -10.9762 2.00000 120 -10.9504 2.00000 121 -10.9315 2.00000 122 -10.8144 2.00000 123 -10.7740 2.00000 124 -10.6403 2.00000 125 -10.5129 2.00000 126 -10.4798 2.00000 127 -10.3388 2.00000 128 -10.3282 2.00000 129 -10.2904 2.00000 130 -10.2358 2.00000 131 -10.1545 2.00000 132 -10.0852 2.00000 133 -10.0756 2.00000 134 -10.0181 2.00000 135 -9.9740 2.00000 136 -9.8743 2.00000 137 -9.8075 2.00000 138 -9.7210 2.00000 139 -9.6477 2.00000 140 -9.5693 2.00000 141 -9.4937 2.00000 142 -9.4244 2.00000 143 -9.3907 2.00000 144 -9.3830 2.00000 145 -9.3212 2.00000 146 -9.3185 2.00000 147 -9.2795 2.00000 148 -9.2467 2.00000 149 -9.1538 2.00000 150 -9.1146 2.00000 151 -9.0738 2.00000 152 -9.0563 2.00000 153 -8.9978 2.00000 154 -8.9718 2.00000 155 -8.8897 2.00000 156 -8.8438 2.00000 157 -8.7496 2.00000 158 -8.5509 2.00000 159 -8.5180 2.00000 160 -8.4892 2.00000 161 -8.3074 2.00000 162 -8.2052 2.00000 163 -8.1782 2.00000 164 -8.1205 2.00000 165 -8.1131 2.00000 166 -7.8269 2.00000 167 -7.7988 2.00000 168 -7.7075 2.00000 169 -7.5408 2.00000 170 -7.5073 2.00000 171 -7.4377 2.00000 172 -7.2721 2.00000 173 -7.1793 2.00000 174 -7.1597 2.00000 175 -7.1224 2.00000 176 -7.0943 2.00000 177 -7.0440 2.00000 178 -7.0020 2.00000 179 -6.9881 2.00000 180 -6.9335 2.00000 181 -6.9042 2.00000 182 -6.8981 2.00000 183 -6.8694 2.00000 184 -6.8349 2.00000 185 -6.7877 2.00000 186 -6.7691 2.00000 187 -6.7223 2.00000 188 -6.7012 2.00000 189 -6.6691 2.00000 190 -6.6491 2.00000 191 -6.6224 2.00000 192 -6.5854 2.00000 193 -6.5571 2.00000 194 -6.5193 2.00000 195 -6.5000 2.00000 196 -6.4796 2.00000 197 -6.4546 2.00000 198 -6.4065 2.00000 199 -6.3684 2.00000 200 -6.3604 2.00000 201 -6.3506 2.00000 202 -6.3057 2.00000 203 -6.2768 2.00000 204 -6.2582 2.00000 205 -6.2371 2.00000 206 -6.2286 2.00000 207 -6.1983 2.00000 208 -6.1614 2.00000 209 -6.1472 2.00000 210 -6.1056 2.00000 211 -6.0778 2.00000 212 -6.0323 2.00000 213 -6.0074 2.00000 214 -5.9885 2.00000 215 -5.9727 2.00000 216 -5.9500 2.00000 217 -5.9134 2.00000 218 -5.8866 2.00000 219 -5.7611 2.00000 220 -5.7463 2.00000 221 -5.7288 2.00000 222 -5.6880 2.00000 223 -5.6666 2.00000 224 -5.6565 2.00000 225 -5.6522 2.00000 226 -5.6182 2.00000 227 -5.6078 2.00000 228 -5.5933 2.00000 229 -5.5346 2.00000 230 -5.5252 2.00000 231 -5.4755 2.00000 232 -5.4612 2.00000 233 -5.4099 2.00000 234 -5.3363 2.00000 235 -5.2838 2.00000 236 -5.2356 2.00000 237 -5.2111 2.00000 238 -5.1980 2.00000 239 -5.1726 2.00000 240 -5.1371 2.00000 241 -5.1217 2.00000 242 -5.0614 2.00000 243 -4.9680 2.00000 244 -4.9506 2.00000 245 -4.9200 2.00000 246 -4.8830 2.00000 247 -4.8431 2.00000 248 -4.7800 2.00000 249 -4.7683 2.00000 250 -4.7417 2.00000 251 -4.7349 2.00000 252 -4.6893 2.00000 253 -4.6645 2.00000 254 -4.6259 2.00000 255 -4.6095 2.00000 256 -4.5772 2.00000 257 -4.5621 2.00000 258 -4.5473 2.00000 259 -4.5347 2.00000 260 -4.5038 2.00000 261 -4.4949 2.00000 262 -4.4692 2.00000 263 -4.4569 2.00000 264 -4.4164 2.00000 265 -4.3914 2.00000 266 -4.3771 2.00000 267 -4.3601 2.00000 268 -4.3443 2.00000 269 -4.3257 2.00000 270 -4.3047 2.00000 271 -4.2280 2.00000 272 -4.2009 2.00000 273 -4.1592 2.00000 274 -4.1015 2.00000 275 -4.0870 2.00000 276 -4.0843 2.00000 277 -4.0557 2.00000 278 -3.8937 2.00000 279 -3.8638 2.00000 280 -3.7579 2.00000 281 0.7307 0.00000 282 1.0714 0.00000 283 1.5783 0.00000 284 1.6386 0.00000 285 1.7551 0.00000 286 1.8883 0.00000 287 2.0518 0.00000 288 2.4346 0.00000 289 2.4881 0.00000 290 2.6304 0.00000 291 2.7728 0.00000 292 2.8315 0.00000 293 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----------------------------------------------------------------------------------------------- 0.497E+02 -.484E+01 0.134E+02 -.185E-12 -.284E-13 -.574E-11 -.497E+02 0.488E+01 -.133E+02 -.279E-02 -.441E-02 -.571E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22826 8.25423 3.88249 0.001847 -0.005393 0.006807 5.35365 7.89508 6.44754 0.000029 0.002781 -0.000303 5.61250 13.12934 5.99372 -0.007052 -0.000441 0.005286 5.75234 2.86653 6.64512 0.002739 0.007802 0.008538 0.06957 0.06435 6.19992 -0.000225 -0.005715 -0.004786 3.75536 0.24119 3.60786 -0.000964 0.002452 0.002462 2.88047 4.83402 4.23406 -0.003221 0.000549 0.002432 2.74017 10.90202 4.48050 0.005934 -0.007782 -0.005454 8.96695 12.21946 4.74652 -0.001673 -0.003954 -0.000010 8.86052 4.03044 5.10068 0.003887 0.008694 0.002931 1.86147 13.15958 1.59118 -0.027588 -0.007976 0.007043 1.76263 2.88890 8.54147 -0.001077 0.011955 -0.001702 1.67643 7.59316 1.53446 -0.006661 0.008409 0.003211 2.21982 8.10780 8.08268 -0.016151 -0.010458 -0.005517 6.55336 4.97827 1.37754 -0.001111 0.002929 -0.010507 5.75350 12.85303 9.47677 -0.014439 -0.009637 -0.010011 8.50435 13.44187 7.88473 0.014102 0.009210 -0.008323 8.76017 2.64280 8.18441 -0.003880 0.016707 0.013870 4.17202 10.49297 8.16190 0.014204 0.014996 -0.011866 3.76740 5.36087 8.10420 -0.001906 0.000069 -0.000144 9.52478 5.57864 2.16997 -0.007433 0.008394 0.056492 0.19362 10.44241 2.00446 0.012916 -0.018567 -0.006163 4.72615 3.05633 1.60350 -0.013923 0.004713 -0.011294 4.36392 13.05776 2.33709 0.031008 0.008384 0.025710 2.03386 7.96462 5.71656 -0.006173 -0.000711 0.007722 8.29299 8.68383 6.95643 0.003349 0.005923 0.000193 2.82824 14.54901 6.29949 -0.004997 0.002864 0.001718 2.70761 2.12889 6.41280 -0.001433 0.001760 -0.003383 6.60584 0.05056 5.15046 -0.000115 0.003431 0.007349 0.55911 0.10014 3.11917 -0.009818 -0.000499 0.010253 5.89601 6.03185 3.48265 -0.003864 -0.003566 0.001507 5.32919 9.47141 3.57848 0.003446 -0.000773 0.000900 4.22772 11.87752 8.75076 0.006076 0.002798 0.035050 4.70282 4.64024 8.97484 -0.016986 0.014181 0.005396 8.92707 12.09708 8.36390 -0.003202 0.016350 0.008804 9.44124 3.91822 8.65906 0.019537 -0.017585 -0.004881 7.03848 13.64095 8.23875 -0.004523 -0.000033 0.019448 7.46096 2.43220 8.79443 -0.012176 -0.004072 0.016655 9.28336 14.53076 8.46925 -0.006620 0.001816 0.005092 0.17489 1.57998 8.50831 0.001206 0.011715 -0.014484 5.23340 9.64281 8.75096 -0.032456 0.002092 -0.003529 3.64587 6.80945 8.49389 0.014914 0.002406 0.031731 2.82104 9.91043 8.49174 0.030198 0.012197 0.013887 2.37492 4.76880 8.28275 0.006294 -0.016723 0.017722 8.58693 13.49587 6.38275 0.004686 -0.005426 -0.026795 8.63347 2.70061 6.68360 0.013285 -0.006680 -0.006399 4.33059 10.58745 6.69490 0.005093 -0.021251 -0.028201 4.17712 5.28794 6.68467 0.017107 -0.015030 -0.062046 0.57420 7.24041 8.80628 0.001078 0.011452 -0.002261 2.89435 7.27771 22.94460 0.017445 -0.036157 0.002001 7.32519 11.04885 5.30490 0.002539 0.002675 0.003995 7.41119 5.18907 5.92207 0.003753 0.004990 -0.009524 2.26238 15.22462 9.26120 0.017060 0.009198 0.015653 2.82614 1.72453 9.75952 0.025066 -0.016691 -0.003053 6.88873 11.30570 10.04883 0.010560 0.014093 0.003503 7.22043 5.67494 8.45868 0.009476 0.006300 0.013776 0.52284 11.13929 6.15492 -0.004259 0.003706 -0.008491 0.74022 5.14000 6.08517 0.001473 -0.008881 -0.001194 3.24325 7.39850 2.79469 0.005372 -0.008386 0.002985 4.55511 4.47806 1.07372 -0.008421 0.022769 -0.004881 3.47366 11.90564 1.90019 -0.009359 0.003565 -0.007404 8.58575 4.70019 1.44036 -0.010294 -0.029145 0.006448 8.59770 9.83631 1.44759 -0.007786 -0.014604 0.019584 1.35176 5.32281 1.87196 -0.003258 -0.009778 0.008552 0.54888 11.71302 1.31868 0.010575 0.042732 -0.007352 9.31380 7.02126 1.70577 0.010723 0.027828 0.004649 1.37805 9.49737 1.92023 -0.013105 -0.012147 0.014440 4.18141 2.04376 0.71465 0.004253 -0.005096 -0.015661 3.58741 14.26730 1.82874 -0.016057 0.005005 0.002631 6.28288 2.97139 1.67335 -0.013840 -0.006773 0.022750 5.71913 12.98050 1.78309 -0.022237 -0.000798 -0.004424 9.24295 5.52549 3.63005 0.014561 -0.002232 -0.063376 0.01747 10.72625 3.47864 -0.003374 -0.004933 -0.013938 4.20908 2.93329 2.98393 0.019393 0.003485 -0.033073 4.37847 13.11115 3.81790 -0.005083 -0.008869 0.003762 8.32358 1.42980 0.20062 -0.010411 -0.005854 -0.026212 4.81339 14.52849 9.96447 -0.004675 0.020095 -0.024708 0.76111 2.89654 4.26917 -0.001598 -0.038690 0.003768 1.06857 13.40111 3.94455 -0.004433 0.005419 -0.035583 6.86778 6.70571 0.36352 -0.004889 0.001848 0.001760 5.11341 8.76895 0.56821 -0.002472 0.009917 0.008779 1.44402 0.81721 22.85702 -0.022168 0.000932 -0.008579 1.01304 14.37779 0.29599 -0.025168 -0.011651 -0.000624 7.44882 2.85599 4.12881 -0.005247 0.006002 0.007894 7.70526 13.38665 3.61354 0.007695 -0.014136 0.004983 5.07333 0.20123 7.96034 0.000492 0.000712 -0.010298 9.33620 7.52738 8.34723 0.005727 0.006739 0.003734 0.55637 6.26922 8.90895 0.003754 -0.014128 0.001411 3.71221 7.84283 0.06303 0.000317 -0.004370 0.009961 3.19925 6.34943 22.88401 -0.012749 0.008963 0.012495 6.65324 10.65721 4.68778 0.001453 0.001862 0.003063 6.71056 5.51448 5.31523 -0.005337 0.001260 0.005041 7.52710 10.34942 5.98432 0.001604 0.006260 0.004945 7.28149 5.46242 6.89373 -0.005322 -0.004949 0.008284 2.45022 14.99364 8.30730 0.003131 -0.002368 -0.017351 2.60168 0.74488 9.59968 -0.002141 0.004818 0.000269 1.30920 14.97700 9.33782 -0.005999 -0.002447 -0.003564 3.79612 1.79991 9.79227 -0.015764 -0.004018 -0.006546 7.75020 11.38891 9.55669 0.001669 -0.004066 -0.006674 7.95042 5.08819 8.76614 -0.004187 -0.000083 0.004486 6.41810 10.50466 9.67091 -0.002712 -0.007070 -0.008921 6.38598 5.29453 8.83377 0.008475 0.001407 -0.003922 0.24898 10.19277 6.19352 0.005604 -0.001952 -0.005922 0.86286 6.09962 5.89970 -0.001126 0.004562 -0.006368 0.28307 11.47060 7.06694 0.005663 0.000262 0.007379 1.22397 4.97461 6.93090 0.003500 0.005933 -0.005329 3.69741 8.17824 3.21366 0.002287 0.004014 0.001326 4.00296 6.78453 2.64661 0.007178 -0.006226 0.005709 7.65700 1.86744 0.77415 0.007401 0.000285 -0.006446 7.85622 1.26481 22.36504 0.016961 0.017589 0.018505 5.03788 15.23781 9.27540 0.000835 -0.023310 0.014049 3.82036 14.54059 9.96277 0.009266 -0.007309 -0.000084 1.39573 2.58006 4.96849 -0.012374 0.011488 -0.016444 1.75900 13.63013 4.63011 0.012819 -0.004912 -0.004150 0.57231 2.08251 3.72590 0.003157 0.021840 0.010767 0.74472 14.33930 3.68577 -0.006604 -0.002091 -0.002949 6.25408 7.49172 0.40354 0.000018 0.000536 -0.000357 5.16020 9.06007 1.52613 -0.005542 -0.005014 -0.007306 7.76107 7.04357 0.61676 0.003150 0.009021 0.005384 5.33215 9.57370 0.06333 -0.004048 -0.005243 -0.002816 0.61173 1.25949 0.15152 0.010215 -0.011030 0.001933 0.05489 14.30423 0.15396 0.029613 -0.001711 0.003785 2.20955 1.29175 0.24012 0.013534 -0.000923 -0.004253 1.25510 15.37582 0.17073 -0.003299 -0.002529 0.013333 7.35883 1.90367 4.39198 -0.006712 -0.000881 0.001373 7.52406 14.31112 3.89608 -0.004357 0.012826 -0.000489 7.01472 2.91557 3.23293 -0.007072 0.003252 -0.000565 7.02902 13.17461 2.90394 -0.010886 0.001446 -0.001639 5.87482 0.03472 7.41234 -0.006730 -0.002057 0.004286 4.33626 15.96928 7.36667 0.000066 0.003120 0.006886 ----------------------------------------------------------------------------------- total drift: -0.026721 0.035983 0.011189 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7648627146 eV energy without entropy= -680.7648627146 energy(sigma->0) = -680.76486271 d Force = 0.3698714E-03[ 0.188E-03, 0.551E-03] d Energy = 0.4117853E-03-0.419E-04 d Force =-0.4837898E+01[-0.484E+01,-0.484E+01] d Ewald =-0.4837898E+01-0.176E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2601096E-02 (-0.7052330E-01) number of electron 560.0000011 magnetization augmentation part 34.7823546 magnetization free energy = -0.671203517153E+03 energy without entropy= -0.671203517153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1580318E-02 (-0.1850782E-02) number of electron 560.0000011 magnetization augmentation part 34.7827022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9491 0.9491 free energy = -0.671205097471E+03 energy without entropy= -0.671205097471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1203894E-03 (-0.4969432E-04) number of electron 560.0000011 magnetization augmentation part 34.7825687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 1.0364 1.9027 free energy = -0.671204977082E+03 energy without entropy= -0.671204977082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2039960E-04 (-0.4366825E-04) number of electron 560.0000011 magnetization augmentation part 34.7824464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 2.1152 0.9064 0.9064 free energy = -0.671204956682E+03 energy without entropy= -0.671204956682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6964910E-05 (-0.8693370E-05) number of electron 560.0000011 magnetization augmentation part 34.7824464 magnetization free energy = -0.671204949717E+03 energy without entropy= -0.671204949717E+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 -39.0732 2 -39.1649 3 -38.4675 4 -38.8892 5 -38.5069 6 -38.6774 7 -38.8054 8 -38.6331 9 -42.9869 10 -42.7310 11 -43.0815 12 -43.4781 13 -43.6674 14 -43.5637 15 -43.3989 16 -43.4043 17 -98.3746 18 -98.3638 19 -98.3221 20 -98.6489 21 -98.9679 22 -98.3284 23 -98.0132 24 -97.7904 25 -97.5516 26 -96.9970 27 -96.8200 28 -97.4800 29 -96.8533 30 -96.6072 31 -97.6431 32 -97.2084 33 -78.1713 34 -78.0274 35 -77.8946 36 -78.1033 37 -78.2638 38 -77.7728 39 -77.6855 40 -77.9911 41 -77.6733 42 -78.4185 43 -78.1229 44 -78.6000 45 -78.0551 46 -78.1080 47 -77.7008 48 -78.0653 49 -79.5525 50 -79.6149 51 -78.9472 52 -78.5845 53 -78.7377 54 -79.2190 55 -78.8085 56 -78.3308 57 -78.7288 58 -78.9715 59 -79.5096 60 -77.7334 61 -77.4873 62 -78.6556 63 -77.5091 64 -78.4363 65 -78.0462 66 -78.6720 67 -78.0933 68 -77.4264 69 -77.4841 70 -77.9333 71 -77.3886 72 -78.5445 73 -78.0238 74 -77.5542 75 -77.3364 76 -77.8483 77 -78.9879 78 -78.6937 79 -79.2500 80 -79.1136 81 -79.4967 82 -77.8625 83 -78.4630 84 -78.5419 85 -78.6449 86 -78.8542 87 -42.5000 88 -43.2457 89 -42.7113 90 -43.3135 91 -42.3736 92 -42.4111 93 -42.2811 94 -41.4972 95 -41.9300 96 -41.9235 97 -42.0923 98 -43.1140 99 -42.0832 100 -41.9626 101 -41.8919 102 -41.7245 103 -42.3426 104 -42.5712 105 -41.8499 106 -42.4521 107 -42.7290 108 -43.0276 109 -41.4603 110 -41.9921 111 -41.9319 112 -42.3491 113 -42.1801 114 -42.4957 115 -41.9228 116 -41.9419 117 -42.3086 118 -42.4212 119 -42.5803 120 -43.2797 121 -41.2454 122 -42.5307 123 -41.5429 124 -40.7850 125 -41.9743 126 -42.2447 127 -41.7580 128 -41.5952 129 -42.4152 130 -42.3174 E-fermi : -3.4956 XC(G=0): -4.1570 alpha+bet : -3.3226 Fermi energy: -3.4956113798 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8893 2.00000 2 -31.8063 2.00000 3 -31.6155 2.00000 4 -31.5398 2.00000 5 -31.3913 2.00000 6 -31.3687 2.00000 7 -31.2452 2.00000 8 -31.2204 2.00000 9 -27.3920 2.00000 10 -27.0437 2.00000 11 -26.8140 2.00000 12 -26.7261 2.00000 13 -26.6727 2.00000 14 -26.6715 2.00000 15 -26.2917 2.00000 16 -26.2203 2.00000 17 -24.3729 2.00000 18 -24.1288 2.00000 19 -24.1155 2.00000 20 -24.0161 2.00000 21 -23.9151 2.00000 22 -23.7565 2.00000 23 -23.7388 2.00000 24 -23.7102 2.00000 25 -23.6375 2.00000 26 -23.6199 2.00000 27 -23.4437 2.00000 28 -23.4310 2.00000 29 -23.3933 2.00000 30 -23.3928 2.00000 31 -23.3556 2.00000 32 -23.3472 2.00000 33 -23.2044 2.00000 34 -23.1587 2.00000 35 -23.1471 2.00000 36 -23.1417 2.00000 37 -23.0984 2.00000 38 -22.9556 2.00000 39 -22.9223 2.00000 40 -22.9112 2.00000 41 -22.8315 2.00000 42 -22.8060 2.00000 43 -22.6829 2.00000 44 -22.6417 2.00000 45 -22.6154 2.00000 46 -22.5779 2.00000 47 -22.5601 2.00000 48 -22.5475 2.00000 49 -22.4923 2.00000 50 -22.4872 2.00000 51 -22.4564 2.00000 52 -22.4342 2.00000 53 -22.4107 2.00000 54 -22.4014 2.00000 55 -22.3367 2.00000 56 -22.3237 2.00000 57 -22.2796 2.00000 58 -22.2430 2.00000 59 -22.1783 2.00000 60 -21.9842 2.00000 61 -21.8527 2.00000 62 -21.7465 2.00000 63 -17.3457 2.00000 64 -17.1890 2.00000 65 -17.1677 2.00000 66 -16.8851 2.00000 67 -16.6717 2.00000 68 -16.4440 2.00000 69 -16.4316 2.00000 70 -16.2729 2.00000 71 -15.4571 2.00000 72 -15.3852 2.00000 73 -15.3463 2.00000 74 -15.3331 2.00000 75 -15.3102 2.00000 76 -15.2475 2.00000 77 -15.1378 2.00000 78 -15.1319 2.00000 79 -15.1209 2.00000 80 -15.1136 2.00000 81 -15.0638 2.00000 82 -15.0291 2.00000 83 -14.9521 2.00000 84 -14.9140 2.00000 85 -14.9049 2.00000 86 -14.8822 2.00000 87 -14.8642 2.00000 88 -14.8416 2.00000 89 -14.8258 2.00000 90 -14.7968 2.00000 91 -14.7627 2.00000 92 -14.7382 2.00000 93 -14.7262 2.00000 94 -14.6974 2.00000 95 -13.0563 2.00000 96 -12.9559 2.00000 97 -12.6652 2.00000 98 -12.6300 2.00000 99 -12.5352 2.00000 100 -12.3973 2.00000 101 -12.1752 2.00000 102 -12.0918 2.00000 103 -12.0073 2.00000 104 -11.7919 2.00000 105 -11.7833 2.00000 106 -11.7595 2.00000 107 -11.7287 2.00000 108 -11.6436 2.00000 109 -11.5902 2.00000 110 -11.5642 2.00000 111 -11.4361 2.00000 112 -11.4002 2.00000 113 -11.3172 2.00000 114 -11.2783 2.00000 115 -11.1912 2.00000 116 -11.0795 2.00000 117 -11.0506 2.00000 118 -11.0388 2.00000 119 -10.9761 2.00000 120 -10.9502 2.00000 121 -10.9341 2.00000 122 -10.8166 2.00000 123 -10.7765 2.00000 124 -10.6383 2.00000 125 -10.5162 2.00000 126 -10.4805 2.00000 127 -10.3374 2.00000 128 -10.3269 2.00000 129 -10.2897 2.00000 130 -10.2336 2.00000 131 -10.1563 2.00000 132 -10.0840 2.00000 133 -10.0740 2.00000 134 -10.0169 2.00000 135 -9.9721 2.00000 136 -9.8724 2.00000 137 -9.8053 2.00000 138 -9.7192 2.00000 139 -9.6491 2.00000 140 -9.5709 2.00000 141 -9.4922 2.00000 142 -9.4238 2.00000 143 -9.3886 2.00000 144 -9.3811 2.00000 145 -9.3239 2.00000 146 -9.3189 2.00000 147 -9.2798 2.00000 148 -9.2461 2.00000 149 -9.1540 2.00000 150 -9.1139 2.00000 151 -9.0739 2.00000 152 -9.0557 2.00000 153 -9.0002 2.00000 154 -8.9732 2.00000 155 -8.8920 2.00000 156 -8.8430 2.00000 157 -8.7484 2.00000 158 -8.5500 2.00000 159 -8.5196 2.00000 160 -8.4887 2.00000 161 -8.3058 2.00000 162 -8.2061 2.00000 163 -8.1779 2.00000 164 -8.1198 2.00000 165 -8.1111 2.00000 166 -7.8319 2.00000 167 -7.8008 2.00000 168 -7.7074 2.00000 169 -7.5394 2.00000 170 -7.5061 2.00000 171 -7.4374 2.00000 172 -7.2713 2.00000 173 -7.1759 2.00000 174 -7.1610 2.00000 175 -7.1229 2.00000 176 -7.0941 2.00000 177 -7.0438 2.00000 178 -7.0042 2.00000 179 -6.9892 2.00000 180 -6.9327 2.00000 181 -6.9043 2.00000 182 -6.8989 2.00000 183 -6.8702 2.00000 184 -6.8347 2.00000 185 -6.7867 2.00000 186 -6.7692 2.00000 187 -6.7212 2.00000 188 -6.7027 2.00000 189 -6.6681 2.00000 190 -6.6480 2.00000 191 -6.6213 2.00000 192 -6.5851 2.00000 193 -6.5579 2.00000 194 -6.5185 2.00000 195 -6.4994 2.00000 196 -6.4798 2.00000 197 -6.4537 2.00000 198 -6.4061 2.00000 199 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-.124E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22806 8.25285 3.88358 0.005221 -0.004210 0.006865 5.35409 7.89552 6.44732 -0.000184 0.003209 0.001346 5.61189 13.12945 5.99391 -0.007881 -0.000323 0.004805 5.75289 2.86687 6.64628 0.000564 0.007855 0.007002 0.06904 0.06478 6.19991 0.000105 -0.005012 -0.002924 3.75480 0.24185 3.60822 -0.000820 0.000527 0.003435 2.88099 4.83315 4.23372 -0.006635 0.002528 0.006298 2.74027 10.90065 4.48001 0.005922 -0.007140 -0.004571 8.96624 12.21981 4.74652 0.002712 -0.010064 -0.001555 8.85975 4.03077 5.10067 0.007137 0.011246 0.002671 1.85970 13.15981 1.59353 -0.029004 -0.006476 0.012432 1.76364 2.88888 8.54121 -0.011806 0.019386 -0.006659 1.67676 7.59267 1.53536 -0.010939 0.018325 0.003139 2.21946 8.10748 8.08265 -0.003971 -0.007194 -0.006523 6.55386 4.97841 1.37731 -0.007256 0.004314 -0.009907 5.75407 12.85259 9.47645 -0.006409 -0.007527 -0.011634 8.50437 13.44205 7.88416 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0.008320 ----------------------------------------------------------------------------------- total drift: -0.022704 0.032941 0.005086 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7643480982 eV energy without entropy= -680.7643480982 energy(sigma->0) = -680.76434810 d Force =-0.5022720E-03[-0.138E-02, 0.377E-03] d Energy =-0.5146164E-03 0.123E-04 d Force =-0.9674821E+01[-0.967E+01,-0.968E+01] d Ewald =-0.9674820E+01-0.117E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1967444E-03 (-0.4360351E-01) number of electron 560.0000010 magnetization augmentation part 34.7831860 magnetization free energy = -0.671205153426E+03 energy without entropy= -0.671205153426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9556937E-03 (-0.1121432E-02) number of electron 560.0000010 magnetization augmentation part 34.7830667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9536 0.9536 free energy = -0.671206109120E+03 energy without entropy= -0.671206109120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7324124E-04 (-0.3100505E-04) number of electron 560.0000010 magnetization augmentation part 34.7830291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4609 1.0468 1.8750 free energy = -0.671206035879E+03 energy without entropy= -0.671206035879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1185956E-04 (-0.2547251E-04) number of electron 560.0000010 magnetization augmentation part 34.7830777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3075 2.0920 0.9153 0.9153 free energy = -0.671206024019E+03 energy without entropy= -0.671206024019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3365538E-05 (-0.4901046E-05) number of electron 560.0000010 magnetization augmentation part 34.7830777 magnetization free energy = -0.671206020654E+03 energy without entropy= -0.671206020654E+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 -39.0745 2 -39.1652 3 -38.4688 4 -38.8877 5 -38.5071 6 -38.6774 7 -38.8058 8 -38.6344 9 -42.9865 10 -42.7342 11 -43.0808 12 -43.4797 13 -43.6662 14 -43.5637 15 -43.3990 16 -43.4051 17 -98.3777 18 -98.3650 19 -98.3225 20 -98.6541 21 -98.9649 22 -98.3308 23 -98.0058 24 -97.7919 25 -97.5519 26 -96.9969 27 -96.8216 28 -97.4789 29 -96.8536 30 -96.6049 31 -97.6428 32 -97.2086 33 -78.1703 34 -78.0294 35 -77.8965 36 -78.1075 37 -78.2631 38 -77.7673 39 -77.6892 40 -77.9986 41 -77.6774 42 -78.4242 43 -78.1212 44 -78.6016 45 -78.0572 46 -78.1049 47 -77.7023 48 -78.0655 49 -79.5518 50 -79.6157 51 -78.9485 52 -78.5820 53 -78.7365 54 -79.2187 55 -78.8085 56 -78.3321 57 -78.7293 58 -78.9737 59 -79.5085 60 -77.7313 61 -77.4834 62 -78.6470 63 -77.5079 64 -78.4285 65 -78.0391 66 -78.6696 67 -78.0978 68 -77.4203 69 -77.4821 70 -77.9332 71 -77.3904 72 -78.5578 73 -78.0316 74 -77.5472 75 -77.3447 76 -77.8487 77 -78.9903 78 -78.6960 79 -79.2483 80 -79.1134 81 -79.4974 82 -77.8626 83 -78.4631 84 -78.5420 85 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14.33949 3.68569 -0.004667 -0.005421 -0.002695 6.25404 7.49191 0.40360 0.000621 0.000316 -0.000241 5.16004 9.06006 1.52617 -0.005447 -0.005692 -0.009858 7.76104 7.04363 0.61697 0.005157 0.010948 0.005844 5.33194 9.57374 0.06330 -0.004441 -0.006116 -0.002311 0.61172 1.25943 0.15147 0.013589 -0.012756 0.000833 0.05475 14.30408 0.15386 0.041687 -0.001114 0.005502 2.20959 1.29159 0.23972 0.016891 0.001268 -0.002442 1.25502 15.37573 0.17091 -0.002467 -0.002578 0.013101 7.35862 1.90381 4.39209 -0.007060 -0.003935 0.001946 7.52412 14.31096 3.89613 -0.006432 0.021479 0.001784 7.01451 2.91575 3.23302 -0.005948 0.002708 0.001420 7.02885 13.17463 2.90404 -0.011091 0.001909 -0.001224 5.87471 0.03480 7.41230 -0.009123 -0.001643 0.005936 4.33611 15.96945 7.36674 0.000421 0.003284 0.007370 ----------------------------------------------------------------------------------- total drift: -0.024636 0.034268 0.019164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7649063261 eV energy without entropy= -680.7649063261 energy(sigma->0) = -680.76490633 d Force = 0.5486155E-03[ 0.120E-04, 0.109E-02] d Energy = 0.5582279E-03-0.961E-05 d Force = 0.7601762E+01[ 0.760E+01, 0.760E+01] d Ewald = 0.7601762E+01 0.718E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2044725E-04 (-0.1635269E-01) number of electron 560.0000011 magnetization augmentation part 34.7830784 magnetization free energy = -0.671206003572E+03 energy without entropy= -0.671206003572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3456573E-03 (-0.4072436E-03) number of electron 560.0000011 magnetization augmentation part 34.7832892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8879 0.8879 free energy = -0.671206349229E+03 energy without entropy= -0.671206349229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2354946E-04 (-0.1009885E-04) number of electron 560.0000011 magnetization augmentation part 34.7831679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 1.0354 1.7048 free energy = -0.671206325680E+03 energy without entropy= -0.671206325680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5055561E-05 (-0.8979247E-05) number of electron 560.0000011 magnetization augmentation part 34.7831679 magnetization free energy = -0.671206320624E+03 energy without entropy= -0.671206320624E+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 -39.0752 2 -39.1659 3 -38.4692 4 -38.8882 5 -38.5072 6 -38.6772 7 -38.8060 8 -38.6345 9 -42.9868 10 -42.7357 11 -43.0770 12 -43.4803 13 -43.6667 14 -43.5652 15 -43.3973 16 -43.4045 17 -98.3773 18 -98.3655 19 -98.3233 20 -98.6534 21 -98.9659 22 -98.3302 23 -98.0090 24 -97.7903 25 -97.5537 26 -96.9979 27 -96.8220 28 -97.4791 29 -96.8537 30 -96.6046 31 -97.6429 32 -97.2087 33 -78.1716 34 -78.0315 35 -77.8977 36 -78.1089 37 -78.2626 38 -77.7695 39 -77.6901 40 -77.9961 41 -77.6774 42 -78.4245 43 -78.1223 44 -78.6046 45 -78.0562 46 -78.1061 47 -77.7027 48 -78.0625 49 -79.5538 50 -79.6150 51 -78.9483 52 -78.5849 53 -78.7366 54 -79.2196 55 -78.8093 56 -78.3340 57 -78.7296 58 -78.9756 59 -79.5090 60 -77.7286 61 -77.4798 62 -78.6446 63 -77.5081 64 -78.4285 65 -78.0390 66 -78.6690 67 -78.0992 68 -77.4207 69 -77.4785 70 -77.9319 71 -77.3950 72 -78.5626 73 -78.0286 74 -77.5532 75 -77.3428 76 -77.8473 77 -78.9907 78 -78.6973 79 -79.2482 80 -79.1130 81 -79.4969 82 -77.8619 83 -78.4612 84 -78.5415 85 -78.6435 86 -78.8514 87 -42.5037 88 -43.2403 89 -42.7090 90 -43.3274 91 -42.3745 92 -42.4124 93 -42.2829 94 -41.4933 95 -41.9271 96 -41.9266 97 -42.0842 98 -43.1244 99 -42.0831 100 -41.9659 101 -41.8886 102 -41.7275 103 -42.3460 104 -42.5716 105 -41.8472 106 -42.4561 107 -42.7251 108 -43.0305 109 -41.4596 110 -42.0022 111 -41.9452 112 -42.3555 113 -42.1906 114 -42.4875 115 -41.9334 116 -41.9449 117 -42.3097 118 -42.4254 119 -42.5768 120 -43.2809 121 -41.2509 122 -42.5438 123 -41.5354 124 -40.7821 125 -41.9714 126 -42.2344 127 -41.7581 128 -41.5949 129 -42.4172 130 -42.3178 E-fermi : -3.4976 XC(G=0): -4.1655 alpha+bet : -3.3226 Fermi energy: -3.4975572577 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.587E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22815 8.25328 3.88328 0.003547 -0.002961 0.006457 5.35393 7.89540 6.44739 -0.000118 0.002779 -0.000106 5.61202 13.12941 5.99389 -0.006973 0.000042 0.005369 5.75273 2.86683 6.64597 0.001567 0.007098 0.007473 0.06922 0.06458 6.19987 -0.000022 -0.004495 -0.003894 3.75499 0.24164 3.60812 -0.001089 0.001468 0.002190 2.88078 4.83346 4.23387 -0.003947 0.000893 0.003414 2.74029 10.90104 4.48013 0.005323 -0.007774 -0.005955 8.96648 12.21963 4.74652 0.001803 -0.008290 -0.002495 8.86007 4.03075 5.10071 0.004937 0.006404 0.004213 1.86003 13.15965 1.59280 -0.021616 -0.004505 0.011138 1.76325 2.88903 8.54127 -0.005237 0.011650 -0.003817 1.67657 7.59295 1.53508 -0.007238 0.009692 0.000625 2.21945 8.10749 8.08261 -0.005139 -0.003185 -0.005397 6.55367 4.97840 1.37729 -0.003840 0.002076 -0.010104 5.75374 12.85265 9.47646 -0.006587 -0.005486 -0.009284 8.50454 13.44209 7.88427 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0.017681 3.82019 14.53964 9.96225 0.016191 -0.005828 -0.000761 1.39532 2.58021 4.96854 -0.013387 0.010941 -0.017600 1.75942 13.62962 4.62830 0.014138 -0.004678 -0.006036 0.57166 2.08265 3.72608 0.001474 0.013733 0.006068 0.74430 14.33984 3.68552 -0.003551 -0.004455 -0.004434 6.25396 7.49231 0.40371 0.001570 -0.000796 -0.000152 5.15965 9.05998 1.52615 -0.004626 -0.003855 -0.008184 7.76103 7.04385 0.61747 0.003073 0.011061 0.004800 5.33146 9.57376 0.06322 -0.004028 -0.004303 -0.002306 0.61184 1.25920 0.15139 0.006442 -0.007859 0.003714 0.05488 14.30377 0.15370 0.027226 -0.002041 0.003027 2.20986 1.29126 0.23889 0.010071 -0.001705 -0.004867 1.25484 15.37551 0.17142 -0.003259 -0.005995 0.012050 7.35812 1.90406 4.39233 -0.006970 -0.005799 0.002019 7.52417 14.31086 3.89626 -0.006064 0.022225 0.002038 7.01401 2.91613 3.23324 -0.004003 0.001920 0.004369 7.02841 13.17468 2.90424 -0.006228 0.002537 0.002528 5.87440 0.03496 7.41229 -0.007437 -0.002091 0.004092 4.33581 15.96984 7.36698 -0.001265 0.002578 0.004754 ----------------------------------------------------------------------------------- total drift: -0.023682 0.027886 0.028542 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7656542410 eV energy without entropy= -680.7656542410 energy(sigma->0) = -680.76565424 d Force = 0.7044604E-03[ 0.556E-03, 0.853E-03] d Energy = 0.7479148E-03-0.435E-04 d Force =-0.4085631E+01[-0.408E+01,-0.409E+01] d Ewald =-0.4085631E+01-0.283E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000748 1 .order -0.000704 -0.000853 -0.000556 (g-gl).g = 0.430E-02 g.g = 0.413E-02 gl.gl = 0.392E-02 g(Force) = 0.413E-02 g(Stress)= 0.000E+00 ortho =-0.295E-04 gamma = 1.09702 trial = 0.20794 opt step = 0.36190 (harmonic = 0.59706) maximal distance =0.00215398 next E = -680.765878 (d E = -0.00097) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1039390E-03 (-0.9000517E-02) number of electron 560.0000011 magnetization augmentation part 34.7830972 magnetization free energy = -0.671206221741E+03 energy without entropy= -0.671206221741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1926381E-03 (-0.2351477E-03) number of electron 560.0000011 magnetization augmentation part 34.7832740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9021 0.9021 free energy = -0.671206414379E+03 energy without entropy= -0.671206414379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1325057E-04 (-0.6452210E-05) number of electron 560.0000011 magnetization augmentation part 34.7831799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3696 0.9988 1.7404 free energy = -0.671206401128E+03 energy without entropy= -0.671206401128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9741052E-06 (-0.6269633E-05) number of electron 560.0000011 magnetization augmentation part 34.7831799 magnetization free energy = -0.671206400154E+03 energy without entropy= -0.671206400154E+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 -39.0757 2 -39.1665 3 -38.4693 4 -38.8891 5 -38.5070 6 -38.6772 7 -38.8067 8 -38.6342 9 -42.9870 10 -42.7372 11 -43.0732 12 -43.4808 13 -43.6672 14 -43.5668 15 -43.3961 16 -43.4040 17 -98.3774 18 -98.3661 19 -98.3239 20 -98.6540 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102298.08486101293.97622************ 700.83550 -61.61826 606.02334 Hartree111320.50178110521.99311************ 433.58095 -50.36122 306.66782 E(xc) -2505.85527 -2506.53431 -2507.44733 0.80266 0.50867 2.01906 Local ************************207351.78147 -1100.37785 130.33086 -834.20284 n-local -668.71877 -677.57056 -681.42561 5.95475 -1.15589 1.08459 augment 154.06132 156.78805 165.07210 -1.92973 -0.79567 -4.67898 Kinetic 10166.74190 10219.58076 10312.93565 -41.47066 -16.95492 -76.95186 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.13410 -10.84336 -8.20112 0.27727 0.24714 0.52084 ------------------------------------------------------------------------------------- Total -5.23226 -3.44239 -2.95407 -2.32710 0.20072 0.48195 in kB -2.36424 -1.55547 -1.33482 -1.05152 0.09070 0.21777 external pressure = -1.75 kB Pullay stress = 0.00 kB VOLUME and 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0.490E+01 0.165E+01 0.526E+01 0.631E-03 0.719E-04 0.120E-02 -.595E+02 0.980E+01 -.384E+02 0.661E+02 -.111E+02 0.341E+02 -.661E+01 0.128E+01 0.434E+01 -.164E-03 0.180E-03 0.909E-04 0.528E+02 0.165E+02 -.254E+02 -.588E+02 -.187E+02 0.207E+02 0.599E+01 0.219E+01 0.464E+01 0.168E-03 0.113E-03 0.817E-04 ----------------------------------------------------------------------------------------------- 0.496E+02 -.537E+01 0.138E+02 0.256E-12 0.771E-12 -.814E-12 -.496E+02 0.537E+01 -.138E+02 -.110E-01 0.229E-01 0.568E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22811 8.25279 3.88368 0.003503 -0.002192 0.006069 5.35408 7.89557 6.44732 -0.000076 0.002801 0.000300 5.61177 13.12944 5.99399 -0.006592 0.000487 0.005272 5.75293 2.86700 6.64641 0.000789 0.006549 0.007120 0.06904 0.06468 6.19983 -0.000114 -0.003754 -0.003778 3.75480 0.24187 3.60826 -0.001499 0.001353 0.002232 2.88092 4.83319 4.23379 -0.004123 0.000921 0.003784 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1.25903 0.15132 0.001068 -0.004428 0.005840 0.05497 14.30353 0.15358 0.016541 -0.002948 0.001292 2.21005 1.29101 0.23827 0.004725 -0.004080 -0.006880 1.25470 15.37535 0.17179 -0.003914 -0.008809 0.011425 7.35775 1.90424 4.39251 -0.006999 -0.007007 0.002134 7.52421 14.31078 3.89635 -0.005842 0.022506 0.002256 7.01363 2.91642 3.23339 -0.002764 0.001360 0.006561 7.02808 13.17472 2.90439 -0.002804 0.002931 0.005216 5.87417 0.03507 7.41228 -0.006237 -0.002501 0.002711 4.33558 15.97013 7.36715 -0.002469 0.002235 0.003210 ----------------------------------------------------------------------------------- total drift: -0.021356 0.027295 0.026367 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7660661028 eV energy without entropy= -680.7660661028 energy(sigma->0) = -680.76606610 d Force = 0.3581898E-03[ 0.305E-03, 0.412E-03] d Energy = 0.4118618E-03-0.537E-04 d Force =-0.3023530E+01[-0.302E+01,-0.302E+01] d Ewald =-0.3023530E+01 0.262E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9133883E-03 (-0.3588707E-01) number of electron 560.0000012 magnetization augmentation part 34.7831420 magnetization free energy = -0.671205487740E+03 energy without entropy= -0.671205487740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7745833E-03 (-0.9193265E-03) number of electron 560.0000012 magnetization augmentation part 34.7835008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8944 0.8944 free energy = -0.671206262323E+03 energy without entropy= -0.671206262323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5129178E-04 (-0.2425480E-04) number of electron 560.0000012 magnetization augmentation part 34.7832916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3709 1.0147 1.7270 free energy = -0.671206211032E+03 energy without entropy= -0.671206211032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9558564E-05 (-0.2315294E-04) number of electron 560.0000012 magnetization augmentation part 34.7831655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2597 2.0071 0.8860 0.8860 free energy = -0.671206201473E+03 energy without entropy= -0.671206201473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3195717E-05 (-0.4162577E-05) number of electron 560.0000012 magnetization augmentation part 34.7831655 magnetization free energy = -0.671206198277E+03 energy without entropy= -0.671206198277E+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 -39.0767 2 -39.1675 3 -38.4695 4 -38.8907 5 -38.5068 6 -38.6772 7 -38.8079 8 -38.6336 9 -42.9875 10 -42.7398 11 -43.0661 12 -43.4817 13 -43.6683 14 -43.5695 15 -43.3940 16 -43.4028 17 -98.3774 18 -98.3672 19 -98.3248 20 -98.6548 21 -98.9677 22 -98.3290 23 -98.0124 24 -97.7866 25 -97.5583 26 -97.0006 27 -96.8230 28 -97.4803 29 -96.8541 30 -96.6037 31 -97.6438 32 -97.2088 33 -78.1761 34 -78.0330 35 -77.8974 36 -78.1147 37 -78.2593 38 -77.7744 39 -77.6921 40 -77.9913 41 -77.6791 42 -78.4257 43 -78.1205 44 -78.6091 45 -78.0589 46 -78.1064 47 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----------------------------------------------------------------------------------------------- 0.496E+02 -.578E+01 0.142E+02 -.192E-12 0.119E-11 -.258E-11 -.496E+02 0.580E+01 -.143E+02 -.666E-02 0.119E-01 0.991E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22802 8.25182 3.88450 0.003597 0.000413 0.005488 5.35436 7.89591 6.44717 -0.000544 0.002508 0.001096 5.61126 13.12950 5.99419 -0.005722 0.001131 0.005015 5.75333 2.86734 6.64730 -0.000177 0.005620 0.005853 0.06869 0.06488 6.19976 0.000104 -0.002353 -0.003452 3.75441 0.24234 3.60853 -0.002273 0.000464 0.002249 2.88120 4.83264 4.23362 -0.004462 0.000579 0.004417 2.74052 10.89952 4.47953 0.004062 -0.005252 -0.007097 8.96576 12.21986 4.74652 0.007503 -0.014038 -0.007712 8.85942 4.03128 5.10077 0.005392 -0.000947 0.005914 1.85768 13.15970 1.59530 -0.008707 0.002927 0.017482 1.76416 2.88931 8.54095 -0.008743 0.006690 -0.006179 1.67673 7.59272 1.53603 -0.006862 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0.002730 7.01289 2.91699 3.23371 -0.000173 0.000251 0.011061 7.02743 13.17479 2.90468 0.003951 0.003604 0.010686 5.87371 0.03530 7.41226 -0.003806 -0.003188 0.000270 4.33513 15.97071 7.36750 -0.004760 0.001411 0.000057 ----------------------------------------------------------------------------------- total drift: -0.026867 0.033774 0.013733 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7665306545 eV energy without entropy= -680.7665306545 energy(sigma->0) = -680.76653065 d Force = 0.4235936E-03[ 0.238E-03, 0.610E-03] d Energy = 0.4645517E-03-0.410E-04 d Force =-0.6043357E+01[-0.604E+01,-0.605E+01] d Ewald =-0.6043357E+01 0.139E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7249261E-04 (-0.2581796E-01) number of electron 560.0000012 magnetization augmentation part 34.7829518 magnetization free energy = -0.671206273966E+03 energy without entropy= -0.671206273966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5565592E-03 (-0.6929779E-03) number of electron 560.0000012 magnetization augmentation part 34.7833293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9496 0.9496 free energy = -0.671206830525E+03 energy without entropy= -0.671206830525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4380001E-04 (-0.2156652E-04) number of electron 560.0000012 magnetization augmentation part 34.7831615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 1.0170 1.7296 free energy = -0.671206786725E+03 energy without entropy= -0.671206786725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3164831E-05 (-0.1699088E-04) number of electron 560.0000012 magnetization augmentation part 34.7830489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3047 2.0787 0.9177 0.9177 free energy = -0.671206783560E+03 energy without entropy= -0.671206783560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2451692E-05 (-0.3063040E-05) number of electron 560.0000012 magnetization augmentation part 34.7830489 magnetization free energy = -0.671206781108E+03 energy without entropy= -0.671206781108E+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 -39.0774 2 -39.1693 3 -38.4712 4 -38.8907 5 -38.5075 6 -38.6770 7 -38.8077 8 -38.6352 9 -42.9901 10 -42.7395 11 -43.0635 12 -43.4827 13 -43.6695 14 -43.5711 15 -43.3960 16 -43.4033 17 -98.3813 18 -98.3682 19 -98.3255 20 -98.6591 21 -98.9664 22 -98.3308 23 -98.0069 24 -97.7867 25 -97.5610 26 -97.0011 27 -96.8229 28 -97.4801 29 -96.8555 30 -96.6044 31 -97.6432 32 -97.2093 33 -78.1780 34 -78.0298 35 -77.8993 36 -78.1143 37 -78.2626 38 -77.7700 39 -77.6934 40 -77.9994 41 -77.6791 42 -78.4311 43 -78.1173 44 -78.6102 45 -78.0644 46 -78.1060 47 -77.7096 48 -78.0708 49 -79.5616 50 -79.6100 51 -78.9507 52 -78.5926 53 -78.7357 54 -79.2205 55 -78.8079 56 -78.3405 57 -78.7356 58 -78.9823 59 -79.5099 60 -77.7313 61 -77.4704 62 -78.6425 63 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3.1978 0.00000 301 3.2209 0.00000 302 3.2443 0.00000 303 3.2675 0.00000 304 3.3435 0.00000 305 3.3817 0.00000 306 3.3908 0.00000 307 3.4020 0.00000 308 3.4810 0.00000 309 3.5016 0.00000 310 3.5489 0.00000 311 3.5999 0.00000 312 3.6148 0.00000 313 3.6323 0.00000 314 3.6464 0.00000 315 3.6877 0.00000 316 3.7053 0.00000 317 3.7603 0.00000 318 3.7876 0.00000 319 3.8297 0.00000 320 3.8604 0.00000 321 3.9100 0.00000 322 3.9385 0.00000 323 3.9888 0.00000 324 4.0232 0.00000 325 4.0452 0.00000 326 4.0699 0.00000 327 4.1060 0.00000 328 4.1402 0.00000 329 4.1634 0.00000 330 4.2137 0.00000 331 4.2462 0.00000 332 4.2650 0.00000 333 4.2749 0.00000 334 4.3055 0.00000 335 4.3243 0.00000 336 4.3576 0.00000 337 4.3829 0.00000 338 4.4005 0.00000 339 4.4283 0.00000 340 4.4363 0.00000 341 4.4648 0.00000 342 4.4830 0.00000 343 4.5047 0.00000 344 4.5236 0.00000 345 4.5591 0.00000 346 4.5690 0.00000 347 4.6032 0.00000 348 4.6248 0.00000 349 4.6396 0.00000 350 4.6658 0.00000 351 4.6836 0.00000 352 4.7120 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0.532E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22800 8.25111 3.88518 0.004375 0.000539 0.005289 5.35457 7.89619 6.44707 0.000927 0.002990 0.000638 5.61080 13.12956 5.99441 -0.004975 0.001979 0.004968 5.75362 2.86767 6.64804 0.000163 0.004391 0.007062 0.06843 0.06500 6.19966 0.000586 -0.001519 -0.003562 3.75410 0.24269 3.60877 -0.002637 0.002772 0.001834 2.88135 4.83224 4.23356 -0.004718 -0.001618 0.002316 2.74069 10.89869 4.47913 0.004359 -0.005128 -0.007316 8.96552 12.21977 4.74640 0.007665 -0.014588 -0.009295 8.85918 4.03153 5.10088 0.005411 -0.001233 0.004116 1.85640 13.15976 1.59678 -0.004145 0.007120 0.018707 1.76448 2.88954 8.54071 -0.004830 0.003608 -0.004802 1.67671 7.59271 1.53642 -0.002505 0.003241 -0.006965 2.21868 8.10686 8.08231 0.016754 0.019170 -0.001934 6.55421 4.97870 1.37647 -0.008955 -0.001997 -0.007939 5.75424 12.85173 9.47556 0.007727 0.005585 -0.001620 8.50491 13.44275 7.88296 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-0.003595 0.002075 -0.000143 ----------------------------------------------------------------------------------- total drift: -0.020008 0.038291 0.008771 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7675585491 eV energy without entropy= -680.7675585491 energy(sigma->0) = -680.76755855 d Force = 0.1039672E-02[ 0.725E-03, 0.135E-02] d Energy = 0.1027895E-02 0.118E-04 d Force =-0.5205969E+01[-0.520E+01,-0.521E+01] d Ewald =-0.5205970E+01 0.736E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001028 1 .order -0.001040 -0.001355 -0.000725 (g-gl).g = 0.314E-02 g.g = 0.392E-02 gl.gl = 0.413E-02 g(Force) = 0.392E-02 g(Stress)= 0.000E+00 ortho = 0.772E-03 gamma = 0.76027 trial = 0.30031 opt step = 0.64602 (harmonic = 0.64602) maximal distance =0.00319609 next E = -680.767988 (d E = -0.00146) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7882913E-03 (-0.3423371E-01) number of electron 560.0000013 magnetization augmentation part 34.7828347 magnetization free energy = -0.671205995269E+03 energy without entropy= -0.671205995269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7397740E-03 (-0.9145560E-03) number of electron 560.0000013 magnetization augmentation part 34.7832621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9538 0.9538 free energy = -0.671206735043E+03 energy without entropy= -0.671206735043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5901156E-04 (-0.2811350E-04) number of electron 560.0000013 magnetization augmentation part 34.7830636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 1.0167 1.7404 free energy = -0.671206676031E+03 energy without entropy= -0.671206676031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6519724E-05 (-0.2206672E-04) number of electron 560.0000013 magnetization augmentation part 34.7829309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3077 2.0911 0.9160 0.9160 free energy = -0.671206669512E+03 energy without entropy= -0.671206669512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3327237E-05 (-0.4032341E-05) number of electron 560.0000013 magnetization augmentation part 34.7829309 magnetization free energy = -0.671206666184E+03 energy without entropy= -0.671206666184E+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 -39.0780 2 -39.1713 3 -38.4735 4 -38.8900 5 -38.5087 6 -38.6765 7 -38.8067 8 -38.6376 9 -42.9939 10 -42.7383 11 -43.0617 12 -43.4836 13 -43.6709 14 -43.5725 15 -43.3982 16 -43.4041 17 -98.3857 18 -98.3690 19 -98.3264 20 -98.6627 21 -98.9651 22 -98.3331 23 -98.0016 24 -97.7868 25 -97.5638 26 -97.0016 27 -96.8232 28 -97.4796 29 -96.8571 30 -96.6055 31 -97.6421 32 -97.2099 33 -78.1800 34 -78.0258 35 -77.9021 36 -78.1134 37 -78.2668 38 -77.7645 39 -77.6951 40 -78.0083 41 -77.6790 42 -78.4367 43 -78.1141 44 -78.6109 45 -78.0707 46 -78.1053 47 -77.7154 48 -78.0779 49 -79.5624 50 -79.6087 51 -78.9527 52 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----------------------------------------------------------------------------------------------- 0.497E+02 -.633E+01 0.152E+02 -.284E-12 0.540E-12 0.363E-11 -.498E+02 0.637E+01 -.153E+02 -.221E-02 0.372E-02 0.423E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22799 8.25028 3.88596 0.003772 0.001247 0.003481 5.35481 7.89652 6.44696 0.002318 0.002740 0.000423 5.61027 13.12964 5.99467 -0.005304 0.002843 0.005435 5.75396 2.86805 6.64889 0.001177 0.003524 0.008556 0.06814 0.06513 6.19954 0.001182 -0.000301 -0.004115 3.75374 0.24309 3.60904 -0.002862 0.005808 0.001738 2.88152 4.83178 4.23348 -0.005043 -0.003176 -0.000608 2.74088 10.89774 4.47867 0.004300 -0.005769 -0.007372 8.96524 12.21966 4.74628 0.007714 -0.015289 -0.011440 8.85891 4.03182 5.10102 0.005529 -0.001470 0.002032 1.85492 13.15984 1.59849 0.000726 0.012126 0.020354 1.76485 2.88982 8.54042 -0.000349 0.000412 -0.003318 1.67669 7.59270 1.53687 0.002378 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-0.035321 -0.014390 7.01170 2.91791 3.23456 -0.006332 0.001458 0.002083 7.02650 13.17502 2.90548 -0.015525 -0.005726 -0.012210 5.87285 0.03557 7.41224 0.004365 -0.003683 -0.006913 4.33426 15.97167 7.36805 -0.002340 0.002853 -0.000445 ----------------------------------------------------------------------------------- total drift: -0.015070 0.043011 0.007590 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7679584740 eV energy without entropy= -680.7679584740 energy(sigma->0) = -680.76795847 d Force = 0.4204996E-03[ 0.660E-05, 0.834E-03] d Energy = 0.3999250E-03 0.206E-04 d Force =-0.5989339E+01[-0.599E+01,-0.599E+01] d Ewald =-0.5989339E+01 0.192E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4528552E-04 (-0.2236863E-01) number of electron 560.0000013 magnetization augmentation part 34.7832400 magnetization free energy = -0.671206624226E+03 energy without entropy= -0.671206624226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4946954E-03 (-0.5897821E-03) number of electron 560.0000013 magnetization augmentation part 34.7831461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9325 0.9325 free energy = -0.671207118921E+03 energy without entropy= -0.671207118921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3392364E-04 (-0.1647882E-04) number of electron 560.0000013 magnetization augmentation part 34.7832129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 0.9974 1.8472 free energy = -0.671207084998E+03 energy without entropy= -0.671207084998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1122418E-05 (-0.1590955E-04) number of electron 560.0000013 magnetization augmentation part 34.7832324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2842 2.1000 0.8762 0.8762 free energy = -0.671207083875E+03 energy without entropy= -0.671207083875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2205314E-05 (-0.2744185E-05) number of electron 560.0000013 magnetization augmentation part 34.7832324 magnetization free energy = -0.671207081670E+03 energy without entropy= -0.671207081670E+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 -39.0786 2 -39.1717 3 -38.4735 4 -38.8913 5 -38.5079 6 -38.6758 7 -38.8057 8 -38.6376 9 -42.9945 10 -42.7371 11 -43.0603 12 -43.4809 13 -43.6713 14 -43.5723 15 -43.4000 16 -43.4041 17 -98.3866 18 -98.3691 19 -98.3267 20 -98.6644 21 -98.9645 22 -98.3344 23 -97.9974 24 -97.7871 25 -97.5645 26 -97.0017 27 -96.8224 28 -97.4792 29 -96.8568 30 -96.6069 31 -97.6419 32 -97.2100 33 -78.1810 34 -78.0310 35 -77.9016 36 -78.1100 37 -78.2682 38 -77.7730 39 -77.6962 40 -78.0038 41 -77.6777 42 -78.4350 43 -78.1149 44 -78.6092 45 -78.0708 46 -78.1050 47 -77.7158 48 -78.0807 49 -79.5608 50 -79.6078 51 -78.9528 52 -78.5936 53 -78.7356 54 -79.2191 55 -78.8074 56 -78.3417 57 -78.7403 58 -78.9814 59 -79.5086 60 -77.7283 61 -77.4700 62 -78.6445 63 -77.5059 64 -78.4224 65 -78.0430 66 -78.6757 67 -78.1047 68 -77.4107 69 -77.4712 70 -77.9280 71 -77.3887 72 -78.5642 73 -78.0335 74 -77.5366 75 -77.3476 76 -77.8488 77 -78.9969 78 -78.7010 79 -79.2601 80 -79.1141 81 -79.4956 82 -77.8565 83 -78.4569 84 -78.5432 85 -78.6496 86 -78.8498 87 -42.5102 88 -43.2440 89 -42.7080 90 -43.3242 91 -42.3795 92 -42.4203 93 -42.2882 94 -41.4970 95 -41.9276 96 -41.9328 97 -42.0746 98 -43.1305 99 -42.0734 100 -41.9719 101 -41.8868 102 -41.7356 103 -42.3651 104 -42.5762 105 -41.8520 106 -42.4619 107 -42.7235 108 -43.0325 109 -41.4668 110 -42.0003 111 -41.9706 112 -42.3688 113 -42.2080 114 -42.4932 115 -41.9437 116 -41.9503 117 -42.3090 118 -42.4318 119 -42.5766 120 -43.2799 121 -41.2461 122 -42.5469 123 -41.5298 124 -40.7827 125 -41.9639 126 -42.2287 127 -41.7628 128 -41.6005 129 -42.4202 130 -42.3205 E-fermi : -3.4953 XC(G=0): -4.1608 alpha+bet : -3.3226 Fermi energy: -3.4953302284 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.1665 2.00000 102 -12.0923 2.00000 103 -12.0169 2.00000 104 -11.7941 2.00000 105 -11.7818 2.00000 106 -11.7621 2.00000 107 -11.7428 2.00000 108 -11.6466 2.00000 109 -11.5929 2.00000 110 -11.5695 2.00000 111 -11.4432 2.00000 112 -11.4092 2.00000 113 -11.3242 2.00000 114 -11.2938 2.00000 115 -11.2012 2.00000 116 -11.0927 2.00000 117 -11.0619 2.00000 118 -11.0407 2.00000 119 -10.9784 2.00000 120 -10.9507 2.00000 121 -10.9318 2.00000 122 -10.8100 2.00000 123 -10.7780 2.00000 124 -10.6448 2.00000 125 -10.5144 2.00000 126 -10.4847 2.00000 127 -10.3448 2.00000 128 -10.3267 2.00000 129 -10.2935 2.00000 130 -10.2377 2.00000 131 -10.1563 2.00000 132 -10.0910 2.00000 133 -10.0831 2.00000 134 -10.0206 2.00000 135 -9.9756 2.00000 136 -9.8758 2.00000 137 -9.8111 2.00000 138 -9.7256 2.00000 139 -9.6474 2.00000 140 -9.5688 2.00000 141 -9.4979 2.00000 142 -9.4211 2.00000 143 -9.3934 2.00000 144 -9.3861 2.00000 145 -9.3195 2.00000 146 -9.3170 2.00000 147 -9.2741 2.00000 148 -9.2428 2.00000 149 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3.1980 0.00000 301 3.2207 0.00000 302 3.2498 0.00000 303 3.2686 0.00000 304 3.3468 0.00000 305 3.3870 0.00000 306 3.3923 0.00000 307 3.4056 0.00000 308 3.4866 0.00000 309 3.4984 0.00000 310 3.5519 0.00000 311 3.6036 0.00000 312 3.6164 0.00000 313 3.6347 0.00000 314 3.6487 0.00000 315 3.6904 0.00000 316 3.7061 0.00000 317 3.7626 0.00000 318 3.7880 0.00000 319 3.8309 0.00000 320 3.8617 0.00000 321 3.9128 0.00000 322 3.9411 0.00000 323 3.9911 0.00000 324 4.0238 0.00000 325 4.0464 0.00000 326 4.0708 0.00000 327 4.1088 0.00000 328 4.1422 0.00000 329 4.1627 0.00000 330 4.2141 0.00000 331 4.2482 0.00000 332 4.2654 0.00000 333 4.2767 0.00000 334 4.3070 0.00000 335 4.3279 0.00000 336 4.3601 0.00000 337 4.3876 0.00000 338 4.4078 0.00000 339 4.4286 0.00000 340 4.4393 0.00000 341 4.4697 0.00000 342 4.4829 0.00000 343 4.5076 0.00000 344 4.5301 0.00000 345 4.5620 0.00000 346 4.5683 0.00000 347 4.6057 0.00000 348 4.6269 0.00000 349 4.6419 0.00000 350 4.6726 0.00000 351 4.6815 0.00000 352 4.7142 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8962 2.00000 2 -31.8116 2.00000 3 -31.6177 2.00000 4 -31.5402 2.00000 5 -31.3898 2.00000 6 -31.3735 2.00000 7 -31.2464 2.00000 8 -31.2265 2.00000 9 -27.4023 2.00000 10 -27.0287 2.00000 11 -26.8158 2.00000 12 -26.7248 2.00000 13 -26.6809 2.00000 14 -26.6673 2.00000 15 -26.3057 2.00000 16 -26.2090 2.00000 17 -24.3742 2.00000 18 -24.1269 2.00000 19 -24.1218 2.00000 20 -24.0168 2.00000 21 -23.9264 2.00000 22 -23.7640 2.00000 23 -23.7513 2.00000 24 -23.7219 2.00000 25 -23.6389 2.00000 26 -23.6274 2.00000 27 -23.4411 2.00000 28 -23.4218 2.00000 29 -23.3997 2.00000 30 -23.3886 2.00000 31 -23.3747 2.00000 32 -23.3506 2.00000 33 -23.2007 2.00000 34 -23.1783 2.00000 35 -23.1565 2.00000 36 -23.1410 2.00000 37 -23.1006 2.00000 38 -22.9558 2.00000 39 -22.9231 2.00000 40 -22.9209 2.00000 41 -22.8208 2.00000 42 -22.8134 2.00000 43 -22.6714 2.00000 44 -22.6442 2.00000 45 -22.6092 2.00000 46 -22.5812 2.00000 47 -22.5702 2.00000 48 -22.5436 2.00000 49 -22.4966 2.00000 50 -22.4939 2.00000 51 -22.4629 2.00000 52 -22.4291 2.00000 53 -22.4226 2.00000 54 -22.3774 2.00000 55 -22.3544 2.00000 56 -22.3357 2.00000 57 -22.2962 2.00000 58 -22.2334 2.00000 59 -22.1732 2.00000 60 -21.9928 2.00000 61 -21.8631 2.00000 62 -21.7231 2.00000 63 -17.3447 2.00000 64 -17.2067 2.00000 65 -17.1677 2.00000 66 -16.8857 2.00000 67 -16.6691 2.00000 68 -16.4652 2.00000 69 -16.4200 2.00000 70 -16.2677 2.00000 71 -15.4671 2.00000 72 -15.3921 2.00000 73 -15.3497 2.00000 74 -15.3450 2.00000 75 -15.3169 2.00000 76 -15.2518 2.00000 77 -15.1389 2.00000 78 -15.1342 2.00000 79 -15.1226 2.00000 80 -15.1158 2.00000 81 -15.0644 2.00000 82 -15.0292 2.00000 83 -14.9565 2.00000 84 -14.9191 2.00000 85 -14.9040 2.00000 86 -14.8808 2.00000 87 -14.8701 2.00000 88 -14.8472 2.00000 89 -14.8304 2.00000 90 -14.7988 2.00000 91 -14.7747 2.00000 92 -14.7412 2.00000 93 -14.7231 2.00000 94 -14.6954 2.00000 95 -13.0478 2.00000 96 -12.9664 2.00000 97 -12.6652 2.00000 98 -12.6388 2.00000 99 -12.5376 2.00000 100 -12.4029 2.00000 101 -12.1826 2.00000 102 -12.0852 2.00000 103 -12.0179 2.00000 104 -11.7916 2.00000 105 -11.7799 2.00000 106 -11.7564 2.00000 107 -11.7418 2.00000 108 -11.6431 2.00000 109 -11.6074 2.00000 110 -11.5630 2.00000 111 -11.4403 2.00000 112 -11.4192 2.00000 113 -11.3488 2.00000 114 -11.3131 2.00000 115 -11.1999 2.00000 116 -11.1035 2.00000 117 -11.0674 2.00000 118 -11.0501 2.00000 119 -10.9912 2.00000 120 -10.9433 2.00000 121 -10.9273 2.00000 122 -10.7768 2.00000 123 -10.7576 2.00000 124 -10.6314 2.00000 125 -10.5793 2.00000 126 -10.4798 2.00000 127 -10.3468 2.00000 128 -10.2945 2.00000 129 -10.2791 2.00000 130 -10.2297 2.00000 131 -10.1437 2.00000 132 -10.1247 2.00000 133 -10.0800 2.00000 134 -9.9972 2.00000 135 -9.9904 2.00000 136 -9.8920 2.00000 137 -9.8047 2.00000 138 -9.7334 2.00000 139 -9.6558 2.00000 140 -9.5599 2.00000 141 -9.5112 2.00000 142 -9.4245 2.00000 143 -9.4181 2.00000 144 -9.3947 2.00000 145 -9.3380 2.00000 146 -9.2722 2.00000 147 -9.2602 2.00000 148 -9.2485 2.00000 149 -9.1746 2.00000 150 -9.0900 2.00000 151 -9.0589 2.00000 152 -9.0394 2.00000 153 -8.9781 2.00000 154 -8.9329 2.00000 155 -8.8942 2.00000 156 -8.8563 2.00000 157 -8.7644 2.00000 158 -8.5966 2.00000 159 -8.5119 2.00000 160 -8.4688 2.00000 161 -8.2995 2.00000 162 -8.2490 2.00000 163 -8.2208 2.00000 164 -8.1513 2.00000 165 -8.1239 2.00000 166 -7.8064 2.00000 167 -7.7333 2.00000 168 -7.6562 2.00000 169 -7.4969 2.00000 170 -7.4713 2.00000 171 -7.4193 2.00000 172 -7.3030 2.00000 173 -7.2031 2.00000 174 -7.1485 2.00000 175 -7.1286 2.00000 176 -7.0861 2.00000 177 -7.0395 2.00000 178 -7.0016 2.00000 179 -6.9852 2.00000 180 -6.9510 2.00000 181 -6.9421 2.00000 182 -6.8993 2.00000 183 -6.8901 2.00000 184 -6.8322 2.00000 185 -6.8082 2.00000 186 -6.7733 2.00000 187 -6.7219 2.00000 188 -6.7069 2.00000 189 -6.6837 2.00000 190 -6.6552 2.00000 191 -6.6271 2.00000 192 -6.5832 2.00000 193 -6.5271 2.00000 194 -6.5116 2.00000 195 -6.4612 2.00000 196 -6.4565 2.00000 197 -6.4377 2.00000 198 -6.4228 2.00000 199 -6.4081 2.00000 200 -6.3801 2.00000 201 -6.3470 2.00000 202 -6.3157 2.00000 203 -6.3104 2.00000 204 -6.2880 2.00000 205 -6.2707 2.00000 206 -6.2345 2.00000 207 -6.1782 2.00000 208 -6.1636 2.00000 209 -6.1480 2.00000 210 -6.1087 2.00000 211 -6.0887 2.00000 212 -6.0467 2.00000 213 -6.0038 2.00000 214 -5.9990 2.00000 215 -5.9679 2.00000 216 -5.9435 2.00000 217 -5.9265 2.00000 218 -5.8779 2.00000 219 -5.7673 2.00000 220 -5.7606 2.00000 221 -5.7432 2.00000 222 -5.6893 2.00000 223 -5.6727 2.00000 224 -5.6642 2.00000 225 -5.6497 2.00000 226 -5.6357 2.00000 227 -5.6206 2.00000 228 -5.6182 2.00000 229 -5.5425 2.00000 230 -5.5210 2.00000 231 -5.4769 2.00000 232 -5.4566 2.00000 233 -5.3948 2.00000 234 -5.3342 2.00000 235 -5.2821 2.00000 236 -5.2483 2.00000 237 -5.2143 2.00000 238 -5.1882 2.00000 239 -5.1717 2.00000 240 -5.1594 2.00000 241 -5.1153 2.00000 242 -5.0611 2.00000 243 -4.9847 2.00000 244 -4.9532 2.00000 245 -4.9176 2.00000 246 -4.8910 2.00000 247 -4.8189 2.00000 248 -4.7975 2.00000 249 -4.7589 2.00000 250 -4.7428 2.00000 251 -4.7237 2.00000 252 -4.6910 2.00000 253 -4.6727 2.00000 254 -4.6311 2.00000 255 -4.6037 2.00000 256 -4.5824 2.00000 257 -4.5625 2.00000 258 -4.5500 2.00000 259 -4.5391 2.00000 260 -4.5339 2.00000 261 -4.5199 2.00000 262 -4.4813 2.00000 263 -4.4586 2.00000 264 -4.4109 2.00000 265 -4.3938 2.00000 266 -4.3867 2.00000 267 -4.3630 2.00000 268 -4.3446 2.00000 269 -4.3293 2.00000 270 -4.3045 2.00000 271 -4.2242 2.00000 272 -4.2054 2.00000 273 -4.1690 2.00000 274 -4.1117 2.00000 275 -4.0822 2.00000 276 -4.0744 2.00000 277 -4.0588 2.00000 278 -3.8886 2.00000 279 -3.8588 2.00000 280 -3.7562 2.00000 281 1.2000 0.00000 282 1.3695 0.00000 283 1.4410 0.00000 284 1.6534 0.00000 285 1.9358 0.00000 286 2.0092 0.00000 287 2.1138 0.00000 288 2.1785 0.00000 289 2.2651 0.00000 290 2.4319 0.00000 291 2.4686 0.00000 292 2.5105 0.00000 293 2.5726 0.00000 294 2.6728 0.00000 295 2.8294 0.00000 296 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22801 8.24967 3.88660 0.004566 0.001443 0.003519 5.35501 7.89680 6.44688 0.002722 0.002863 0.000480 5.60981 13.12972 5.99492 -0.004475 0.003189 0.006130 5.75423 2.86838 6.64963 0.000674 0.002400 0.006897 0.06792 0.06523 6.19941 0.001520 0.001022 -0.003685 3.75343 0.24346 3.60926 -0.002684 0.007375 0.002296 2.88159 4.83140 4.23342 -0.004929 -0.004581 -0.002108 2.74108 10.89695 4.47825 0.004234 -0.004803 -0.006983 8.96510 12.21942 4.74606 0.007222 -0.013360 -0.010852 8.85875 4.03203 5.10114 0.004711 -0.000657 0.001376 1.85379 13.16002 1.60001 0.002232 0.011051 0.022127 1.76513 2.89003 8.54017 -0.003220 -0.002963 -0.002629 1.67670 7.59267 1.53713 0.005818 -0.003155 -0.007524 2.21863 8.10695 8.08204 0.019435 0.025845 0.002416 6.55433 4.97884 1.37566 -0.010767 -0.002557 -0.002385 5.75479 12.85126 9.47487 0.009275 0.005787 0.005585 8.50494 13.44337 7.88205 0.012513 0.002203 0.017745 8.76181 2.64300 8.18625 -0.020699 0.031836 -0.003015 4.17394 10.49342 8.16108 -0.018806 -0.019896 0.015872 3.76899 5.36219 8.10017 0.012827 -0.022538 0.023826 9.52347 5.57790 2.17131 0.013271 -0.016208 0.023767 0.19319 10.44102 2.00634 -0.021140 -0.027044 -0.012604 4.72503 3.05828 1.59659 -0.016394 -0.008852 0.004345 4.35986 13.05857 2.34076 0.007916 -0.004167 -0.009025 2.03171 7.96485 5.71675 -0.004973 -0.001750 0.004216 8.29472 8.68710 6.95950 0.001524 0.004537 0.001499 2.82577 14.55033 6.29754 -0.008043 0.000466 -0.002596 2.70920 2.13067 6.40979 -0.002356 0.003551 -0.001087 6.60447 0.05297 5.15211 -0.001306 -0.001112 0.005106 0.55444 0.09964 3.12065 -0.011963 0.005749 0.009225 5.89397 6.02781 3.48376 0.000044 -0.003341 0.001551 5.33191 9.47073 3.57857 0.001992 -0.001774 0.002212 4.23060 11.87707 8.75293 -0.009932 -0.013448 -0.018659 4.70329 4.64205 8.97306 -0.002032 0.013216 -0.028836 8.92813 12.09945 8.36327 0.005186 0.005481 -0.015291 9.44604 3.91719 8.66017 -0.006333 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3.82056 14.53588 9.96017 -0.016329 0.005088 -0.006344 1.39335 2.58109 4.96804 0.013247 -0.009502 0.012554 1.76161 13.62732 4.62042 0.001421 -0.005288 -0.030758 0.56914 2.08294 3.72654 -0.000735 -0.004624 -0.000561 0.74261 14.34171 3.68403 0.000980 0.006969 -0.014151 6.25367 7.49441 0.40440 0.000741 -0.001536 0.001797 5.15739 9.05963 1.52595 -0.000067 0.006325 0.005241 7.76082 7.04572 0.62039 -0.004105 0.013093 0.001000 5.32858 9.57385 0.06267 -0.004415 -0.001341 0.001746 0.61216 1.25795 0.15140 0.011014 -0.005221 0.003078 0.05522 14.30174 0.15267 -0.004516 -0.004638 -0.003293 2.21110 1.28903 0.23375 0.003206 -0.000005 -0.004791 1.25359 15.37365 0.17470 0.001596 0.001695 0.002331 7.35500 1.90524 4.39372 -0.004856 0.019718 -0.005587 7.52428 14.31092 3.89693 0.003225 -0.021428 -0.010301 7.01115 2.91830 3.23493 -0.007339 0.001694 0.002018 7.02597 13.17506 2.90569 -0.011251 -0.003803 -0.007803 5.87254 0.03564 7.41216 0.002412 -0.003179 -0.006636 4.33388 15.97210 7.36827 -0.002427 0.003146 -0.001276 ----------------------------------------------------------------------------------- total drift: -0.020643 0.042575 0.008740 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7686060519 eV energy without entropy= -680.7686060519 energy(sigma->0) = -680.76860605 d Force = 0.6519132E-03[ 0.471E-03, 0.833E-03] d Energy = 0.6475778E-03 0.434E-05 d Force =-0.4925990E+01[-0.492E+01,-0.493E+01] d Ewald =-0.4925992E+01 0.138E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000648 1 .order -0.000652 -0.000833 -0.000471 (g-gl).g = 0.487E-02 g.g = 0.390E-02 gl.gl = 0.392E-02 g(Force) = 0.390E-02 g(Stress)= 0.000E+00 ortho = 0.191E-04 gamma = 1.24164 trial = 0.21237 opt step = 0.48841 (harmonic = 0.48841) maximal distance =0.00347980 next E = -680.768916 (d E = -0.00096) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7570997E-03 (-0.3783565E-01) number of electron 560.0000013 magnetization augmentation part 34.7835420 magnetization free energy = -0.671206326776E+03 energy without entropy= -0.671206326776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8345898E-03 (-0.9984811E-03) number of electron 560.0000013 magnetization augmentation part 34.7834121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9335 0.9335 free energy = -0.671207161365E+03 energy without entropy= -0.671207161365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6020320E-04 (-0.2827624E-04) number of electron 560.0000013 magnetization augmentation part 34.7834928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 0.9984 1.8395 free energy = -0.671207101162E+03 energy without entropy= -0.671207101162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6158909E-05 (-0.2730886E-04) number of electron 560.0000013 magnetization augmentation part 34.7835155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 2.0993 0.8758 0.8758 free energy = -0.671207095003E+03 energy without entropy= -0.671207095003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4563699E-05 (-0.4818623E-05) number of electron 560.0000013 magnetization augmentation part 34.7835155 magnetization free energy = -0.671207090440E+03 energy without entropy= -0.671207090440E+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 -39.0793 2 -39.1716 3 -38.4727 4 -38.8933 5 -38.5061 6 -38.6748 7 -38.8046 8 -38.6367 9 -42.9944 10 -42.7355 11 -43.0587 12 -43.4771 13 -43.6718 14 -43.5713 15 -43.4026 16 -43.4035 17 -98.3870 18 -98.3693 19 -98.3263 20 -98.6669 21 -98.9638 22 -98.3363 23 -97.9921 24 -97.7877 25 -97.5649 26 -97.0012 27 -96.8208 28 -97.4784 29 -96.8563 30 -96.6085 31 -97.6416 32 -97.2100 33 -78.1814 34 -78.0377 35 -77.9001 36 -78.1055 37 -78.2694 38 -77.7839 39 -77.6970 40 -77.9981 41 -77.6754 42 -78.4328 43 -78.1154 44 -78.6068 45 -78.0701 46 -78.1046 47 -77.7158 48 -78.0846 49 -79.5582 50 -79.6069 51 -78.9522 52 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----------------------------------------------------------------------------------------------- 0.497E+02 -.672E+01 0.159E+02 0.227E-12 -.433E-12 0.353E-11 -.497E+02 0.675E+01 -.159E+02 -.923E-02 0.101E-01 -.245E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22804 8.24887 3.88742 0.004917 0.000633 0.004373 5.35528 7.89716 6.44678 0.003467 0.003084 0.000481 5.60921 13.12983 5.99524 -0.003918 0.003249 0.006569 5.75458 2.86881 6.65059 0.000010 0.001119 0.005042 0.06764 0.06536 6.19924 0.002376 0.002282 -0.002606 3.75303 0.24393 3.60956 -0.003261 0.009207 0.002303 2.88169 4.83090 4.23334 -0.004980 -0.006037 -0.004057 2.74133 10.89593 4.47770 0.002276 -0.004706 -0.005817 8.96492 12.21911 4.74578 0.006413 -0.010867 -0.009592 8.85856 4.03229 5.10130 0.003864 0.000453 0.000588 1.85234 13.16025 1.60197 0.004411 0.009620 0.024939 1.76550 2.89030 8.53985 -0.006839 -0.007407 -0.001801 1.67670 7.59264 1.53746 0.010181 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-0.004908 7.01044 2.91880 3.23541 -0.008635 0.002003 0.001856 7.02527 13.17511 2.90595 -0.005686 -0.001222 -0.001834 5.87215 0.03573 7.41206 0.000007 -0.002604 -0.006444 4.33338 15.97265 7.36856 -0.002720 0.003303 -0.002468 ----------------------------------------------------------------------------------- total drift: -0.024460 0.042917 0.006950 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7689197208 eV energy without entropy= -680.7689197208 energy(sigma->0) = -680.76891972 d Force = 0.3210228E-03[ 0.301E-04, 0.612E-03] d Energy = 0.3136689E-03 0.735E-05 d Force =-0.6398965E+01[-0.640E+01,-0.640E+01] d Ewald =-0.6398966E+01 0.108E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8024770E-05 (-0.2735719E-01) number of electron 560.0000013 magnetization augmentation part 34.7837634 magnetization free energy = -0.671207103028E+03 energy without entropy= -0.671207103028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6190759E-03 (-0.7164161E-03) number of electron 560.0000013 magnetization augmentation part 34.7836103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8739 0.8739 free energy = -0.671207722104E+03 energy without entropy= -0.671207722104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3518438E-04 (-0.1774085E-04) number of electron 560.0000013 magnetization augmentation part 34.7837704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 1.0218 1.6350 free energy = -0.671207686920E+03 energy without entropy= -0.671207686920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5248105E-05 (-0.1769899E-04) number of electron 560.0000013 magnetization augmentation part 34.7838750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2345 1.9292 0.8871 0.8871 free energy = -0.671207681672E+03 energy without entropy= -0.671207681672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1825880E-05 (-0.2936848E-05) number of electron 560.0000013 magnetization augmentation part 34.7838750 magnetization free energy = -0.671207679846E+03 energy without entropy= -0.671207679846E+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 -39.0800 2 -39.1720 3 -38.4721 4 -38.8944 5 -38.5049 6 -38.6754 7 -38.8053 8 -38.6370 9 -42.9942 10 -42.7380 11 -43.0579 12 -43.4785 13 -43.6718 14 -43.5719 15 -43.4014 16 -43.4024 17 -98.3842 18 -98.3701 19 -98.3272 20 -98.6649 21 -98.9649 22 -98.3356 23 -97.9934 24 -97.7870 25 -97.5660 26 -97.0017 27 -96.8209 28 -97.4804 29 -96.8556 30 -96.6107 31 -97.6423 32 -97.2103 33 -78.1810 34 -78.0377 35 -77.8993 36 -78.1121 37 -78.2664 38 -77.7807 39 -77.6962 40 -77.9951 41 -77.6756 42 -78.4307 43 -78.1191 44 -78.6082 45 -78.0666 46 -78.1077 47 -77.7154 48 -78.0828 49 -79.5571 50 -79.6052 51 -78.9516 52 -78.5972 53 -78.7381 54 -79.2159 55 -78.8069 56 -78.3438 57 -78.7410 58 -78.9821 59 -79.5069 60 -77.7251 61 -77.4689 62 -78.6439 63 -77.5140 64 -78.4239 65 -78.0428 66 -78.6759 67 -78.1056 68 -77.4055 69 -77.4704 70 -77.9285 71 -77.3928 72 -78.5642 73 -78.0319 74 -77.5323 75 -77.3451 76 -77.8507 77 -78.9966 78 -78.7007 79 -79.2663 80 -79.1161 81 -79.4968 82 -77.8561 83 -78.4574 84 -78.5456 85 -78.6517 86 -78.8522 87 -42.5055 88 -43.2413 89 -42.7049 90 -43.3138 91 -42.3785 92 -42.4215 93 -42.2861 94 -41.5034 95 -41.9269 96 -41.9263 97 -42.0882 98 -43.1255 99 -42.0769 100 -41.9756 101 -41.8871 102 -41.7367 103 -42.3586 104 -42.5774 105 -41.8572 106 -42.4628 107 -42.7287 108 -43.0216 109 -41.4643 110 -42.0088 111 -41.9648 112 -42.3640 113 -42.1992 114 -42.5040 115 -41.9426 116 -41.9491 117 -42.3094 118 -42.4299 119 -42.5809 120 -43.2813 121 -41.2482 122 -42.5454 123 -41.5274 124 -40.7847 125 -41.9706 126 -42.2427 127 -41.7663 128 -41.5990 129 -42.4189 130 -42.3225 E-fermi : -3.4941 XC(G=0): -4.1604 alpha+bet : -3.3226 Fermi energy: -3.4940978384 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.1617 2.00000 102 -12.0878 2.00000 103 -12.0154 2.00000 104 -11.7946 2.00000 105 -11.7825 2.00000 106 -11.7612 2.00000 107 -11.7383 2.00000 108 -11.6479 2.00000 109 -11.5941 2.00000 110 -11.5709 2.00000 111 -11.4424 2.00000 112 -11.4078 2.00000 113 -11.3278 2.00000 114 -11.2917 2.00000 115 -11.2010 2.00000 116 -11.0920 2.00000 117 -11.0625 2.00000 118 -11.0417 2.00000 119 -10.9797 2.00000 120 -10.9515 2.00000 121 -10.9343 2.00000 122 -10.8139 2.00000 123 -10.7787 2.00000 124 -10.6440 2.00000 125 -10.5146 2.00000 126 -10.4858 2.00000 127 -10.3440 2.00000 128 -10.3278 2.00000 129 -10.2931 2.00000 130 -10.2387 2.00000 131 -10.1564 2.00000 132 -10.0907 2.00000 133 -10.0846 2.00000 134 -10.0210 2.00000 135 -9.9753 2.00000 136 -9.8758 2.00000 137 -9.8112 2.00000 138 -9.7262 2.00000 139 -9.6490 2.00000 140 -9.5678 2.00000 141 -9.4969 2.00000 142 -9.4211 2.00000 143 -9.3936 2.00000 144 -9.3861 2.00000 145 -9.3196 2.00000 146 -9.3165 2.00000 147 -9.2737 2.00000 148 -9.2427 2.00000 149 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3.1975 0.00000 301 3.2201 0.00000 302 3.2505 0.00000 303 3.2676 0.00000 304 3.3456 0.00000 305 3.3872 0.00000 306 3.3920 0.00000 307 3.4068 0.00000 308 3.4893 0.00000 309 3.4983 0.00000 310 3.5531 0.00000 311 3.6042 0.00000 312 3.6149 0.00000 313 3.6347 0.00000 314 3.6481 0.00000 315 3.6908 0.00000 316 3.7064 0.00000 317 3.7634 0.00000 318 3.7867 0.00000 319 3.8315 0.00000 320 3.8621 0.00000 321 3.9134 0.00000 322 3.9412 0.00000 323 3.9915 0.00000 324 4.0231 0.00000 325 4.0458 0.00000 326 4.0708 0.00000 327 4.1092 0.00000 328 4.1421 0.00000 329 4.1629 0.00000 330 4.2141 0.00000 331 4.2488 0.00000 332 4.2654 0.00000 333 4.2755 0.00000 334 4.3070 0.00000 335 4.3293 0.00000 336 4.3608 0.00000 337 4.3883 0.00000 338 4.4100 0.00000 339 4.4281 0.00000 340 4.4398 0.00000 341 4.4705 0.00000 342 4.4821 0.00000 343 4.5081 0.00000 344 4.5316 0.00000 345 4.5632 0.00000 346 4.5708 0.00000 347 4.6044 0.00000 348 4.6276 0.00000 349 4.6416 0.00000 350 4.6731 0.00000 351 4.6824 0.00000 352 4.7147 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8965 2.00000 2 -31.8130 2.00000 3 -31.6209 2.00000 4 -31.5398 2.00000 5 -31.3894 2.00000 6 -31.3729 2.00000 7 -31.2436 2.00000 8 -31.2251 2.00000 9 -27.4042 2.00000 10 -27.0277 2.00000 11 -26.8164 2.00000 12 -26.7226 2.00000 13 -26.6812 2.00000 14 -26.6705 2.00000 15 -26.3162 2.00000 16 -26.2070 2.00000 17 -24.3707 2.00000 18 -24.1240 2.00000 19 -24.1173 2.00000 20 -24.0150 2.00000 21 -23.9235 2.00000 22 -23.7700 2.00000 23 -23.7473 2.00000 24 -23.7228 2.00000 25 -23.6407 2.00000 26 -23.6265 2.00000 27 -23.4422 2.00000 28 -23.4230 2.00000 29 -23.3994 2.00000 30 -23.3901 2.00000 31 -23.3723 2.00000 32 -23.3516 2.00000 33 -23.2053 2.00000 34 -23.1789 2.00000 35 -23.1591 2.00000 36 -23.1446 2.00000 37 -23.1008 2.00000 38 -22.9583 2.00000 39 -22.9230 2.00000 40 -22.9204 2.00000 41 -22.8227 2.00000 42 -22.8132 2.00000 43 -22.6762 2.00000 44 -22.6465 2.00000 45 -22.6113 2.00000 46 -22.5790 2.00000 47 -22.5724 2.00000 48 -22.5488 2.00000 49 -22.4946 2.00000 50 -22.4926 2.00000 51 -22.4642 2.00000 52 -22.4376 2.00000 53 -22.4203 2.00000 54 -22.3803 2.00000 55 -22.3487 2.00000 56 -22.3327 2.00000 57 -22.2966 2.00000 58 -22.2362 2.00000 59 -22.1764 2.00000 60 -21.9891 2.00000 61 -21.8698 2.00000 62 -21.7210 2.00000 63 -17.3449 2.00000 64 -17.2084 2.00000 65 -17.1687 2.00000 66 -16.8860 2.00000 67 -16.6690 2.00000 68 -16.4640 2.00000 69 -16.4186 2.00000 70 -16.2719 2.00000 71 -15.4677 2.00000 72 -15.3925 2.00000 73 -15.3508 2.00000 74 -15.3456 2.00000 75 -15.3181 2.00000 76 -15.2531 2.00000 77 -15.1411 2.00000 78 -15.1372 2.00000 79 -15.1255 2.00000 80 -15.1165 2.00000 81 -15.0644 2.00000 82 -15.0289 2.00000 83 -14.9562 2.00000 84 -14.9183 2.00000 85 -14.9037 2.00000 86 -14.8803 2.00000 87 -14.8698 2.00000 88 -14.8466 2.00000 89 -14.8294 2.00000 90 -14.7963 2.00000 91 -14.7726 2.00000 92 -14.7396 2.00000 93 -14.7209 2.00000 94 -14.6932 2.00000 95 -13.0477 2.00000 96 -12.9666 2.00000 97 -12.6636 2.00000 98 -12.6390 2.00000 99 -12.5385 2.00000 100 -12.4030 2.00000 101 -12.1779 2.00000 102 -12.0807 2.00000 103 -12.0164 2.00000 104 -11.7919 2.00000 105 -11.7806 2.00000 106 -11.7557 2.00000 107 -11.7373 2.00000 108 -11.6445 2.00000 109 -11.6083 2.00000 110 -11.5645 2.00000 111 -11.4388 2.00000 112 -11.4177 2.00000 113 -11.3509 2.00000 114 -11.3143 2.00000 115 -11.1991 2.00000 116 -11.1026 2.00000 117 -11.0680 2.00000 118 -11.0509 2.00000 119 -10.9928 2.00000 120 -10.9445 2.00000 121 -10.9293 2.00000 122 -10.7775 2.00000 123 -10.7612 2.00000 124 -10.6308 2.00000 125 -10.5794 2.00000 126 -10.4809 2.00000 127 -10.3461 2.00000 128 -10.2939 2.00000 129 -10.2802 2.00000 130 -10.2309 2.00000 131 -10.1440 2.00000 132 -10.1260 2.00000 133 -10.0795 2.00000 134 -9.9970 2.00000 135 -9.9913 2.00000 136 -9.8920 2.00000 137 -9.8049 2.00000 138 -9.7335 2.00000 139 -9.6572 2.00000 140 -9.5590 2.00000 141 -9.5101 2.00000 142 -9.4248 2.00000 143 -9.4182 2.00000 144 -9.3953 2.00000 145 -9.3374 2.00000 146 -9.2721 2.00000 147 -9.2603 2.00000 148 -9.2477 2.00000 149 -9.1755 2.00000 150 -9.0838 2.00000 151 -9.0595 2.00000 152 -9.0394 2.00000 153 -8.9773 2.00000 154 -8.9351 2.00000 155 -8.8936 2.00000 156 -8.8584 2.00000 157 -8.7639 2.00000 158 -8.5965 2.00000 159 -8.5121 2.00000 160 -8.4703 2.00000 161 -8.2999 2.00000 162 -8.2500 2.00000 163 -8.2216 2.00000 164 -8.1522 2.00000 165 -8.1237 2.00000 166 -7.8083 2.00000 167 -7.7339 2.00000 168 -7.6566 2.00000 169 -7.4975 2.00000 170 -7.4720 2.00000 171 -7.4190 2.00000 172 -7.3023 2.00000 173 -7.2024 2.00000 174 -7.1491 2.00000 175 -7.1277 2.00000 176 -7.0874 2.00000 177 -7.0420 2.00000 178 -7.0009 2.00000 179 -6.9866 2.00000 180 -6.9516 2.00000 181 -6.9430 2.00000 182 -6.9012 2.00000 183 -6.8900 2.00000 184 -6.8329 2.00000 185 -6.8091 2.00000 186 -6.7753 2.00000 187 -6.7215 2.00000 188 -6.7076 2.00000 189 -6.6820 2.00000 190 -6.6561 2.00000 191 -6.6286 2.00000 192 -6.5822 2.00000 193 -6.5274 2.00000 194 -6.5119 2.00000 195 -6.4616 2.00000 196 -6.4567 2.00000 197 -6.4383 2.00000 198 -6.4232 2.00000 199 -6.4076 2.00000 200 -6.3797 2.00000 201 -6.3480 2.00000 202 -6.3156 2.00000 203 -6.3109 2.00000 204 -6.2883 2.00000 205 -6.2706 2.00000 206 -6.2359 2.00000 207 -6.1793 2.00000 208 -6.1649 2.00000 209 -6.1485 2.00000 210 -6.1092 2.00000 211 -6.0900 2.00000 212 -6.0466 2.00000 213 -6.0053 2.00000 214 -5.9981 2.00000 215 -5.9678 2.00000 216 -5.9435 2.00000 217 -5.9275 2.00000 218 -5.8774 2.00000 219 -5.7680 2.00000 220 -5.7610 2.00000 221 -5.7429 2.00000 222 -5.6900 2.00000 223 -5.6736 2.00000 224 -5.6651 2.00000 225 -5.6500 2.00000 226 -5.6355 2.00000 227 -5.6221 2.00000 228 -5.6184 2.00000 229 -5.5433 2.00000 230 -5.5217 2.00000 231 -5.4782 2.00000 232 -5.4574 2.00000 233 -5.3959 2.00000 234 -5.3359 2.00000 235 -5.2827 2.00000 236 -5.2492 2.00000 237 -5.2152 2.00000 238 -5.1895 2.00000 239 -5.1728 2.00000 240 -5.1608 2.00000 241 -5.1161 2.00000 242 -5.0613 2.00000 243 -4.9848 2.00000 244 -4.9532 2.00000 245 -4.9179 2.00000 246 -4.8915 2.00000 247 -4.8193 2.00000 248 -4.7970 2.00000 249 -4.7585 2.00000 250 -4.7421 2.00000 251 -4.7241 2.00000 252 -4.6906 2.00000 253 -4.6724 2.00000 254 -4.6317 2.00000 255 -4.6040 2.00000 256 -4.5831 2.00000 257 -4.5631 2.00000 258 -4.5515 2.00000 259 -4.5389 2.00000 260 -4.5332 2.00000 261 -4.5200 2.00000 262 -4.4835 2.00000 263 -4.4605 2.00000 264 -4.4126 2.00000 265 -4.3923 2.00000 266 -4.3868 2.00000 267 -4.3624 2.00000 268 -4.3452 2.00000 269 -4.3329 2.00000 270 -4.3047 2.00000 271 -4.2283 2.00000 272 -4.2051 2.00000 273 -4.1709 2.00000 274 -4.1142 2.00000 275 -4.0821 2.00000 276 -4.0712 2.00000 277 -4.0594 2.00000 278 -3.8845 2.00000 279 -3.8586 2.00000 280 -3.7558 2.00000 281 1.2000 0.00000 282 1.3691 0.00000 283 1.4410 0.00000 284 1.6536 0.00000 285 1.9360 0.00000 286 2.0094 0.00000 287 2.1135 0.00000 288 2.1781 0.00000 289 2.2654 0.00000 290 2.4318 0.00000 291 2.4689 0.00000 292 2.5098 0.00000 293 2.5729 0.00000 294 2.6716 0.00000 295 2.8301 0.00000 296 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22813 8.24825 3.88813 0.004446 0.001407 0.003659 5.35553 7.89749 6.44670 0.003105 0.002256 0.000622 5.60869 13.12996 5.99559 -0.002528 0.003391 0.007085 5.75486 2.86916 6.65141 -0.000694 0.000675 0.006046 0.06745 0.06549 6.19907 0.001297 0.002585 -0.001850 3.75268 0.24443 3.60982 -0.003389 0.008887 0.003146 2.88171 4.83043 4.23323 -0.004389 -0.005998 -0.004168 2.74156 10.89506 4.47718 0.000708 -0.003932 -0.003243 8.96487 12.21873 4.74543 0.004120 -0.005750 -0.006335 8.85845 4.03251 5.10143 0.000244 -0.000487 0.002471 1.85124 13.16057 1.60385 0.001039 0.004783 0.024500 1.76570 2.89043 8.53957 -0.002421 -0.008122 -0.000318 1.67684 7.59255 1.53765 0.008978 -0.005903 -0.004439 2.21910 8.10772 8.08184 0.015945 0.012827 0.006570 6.55415 4.97892 1.37480 -0.010131 -0.000686 0.001642 5.75559 12.85093 9.47433 0.009641 -0.001036 0.005901 8.50531 13.44404 7.88158 0.003391 -0.009751 0.000386 8.76209 2.64358 8.18681 0.049575 0.000454 -0.001014 4.17408 10.49295 8.16094 0.004856 -0.014111 0.002989 3.77008 5.36219 8.09918 -0.019841 0.016055 0.008969 9.52338 5.57743 2.17184 -0.003706 -0.017066 0.022091 0.19237 10.43992 2.00695 0.017011 -0.009593 0.026294 4.72478 3.05898 1.59404 -0.029963 -0.004922 0.001693 4.35837 13.05878 2.34174 -0.017807 -0.003409 0.015385 2.03076 7.96482 5.71709 -0.002773 -0.000015 0.001479 8.29540 8.68840 6.96055 0.001640 0.003796 0.002421 2.82460 14.55081 6.29686 -0.007580 0.000606 -0.002243 2.70961 2.13141 6.40875 -0.001365 0.003854 -0.003515 6.60395 0.05376 5.15293 -0.003134 -0.000624 0.005919 0.55235 0.09970 3.12163 -0.011987 0.005985 0.006360 5.89328 6.02637 3.48425 0.000466 -0.003395 -0.000453 5.33292 9.47042 3.57868 0.003898 -0.002557 0.000173 4.23108 11.87618 8.75326 -0.009748 -0.003069 -0.022798 4.70387 4.64271 8.97214 0.020233 -0.003483 -0.018133 8.92884 12.10019 8.36265 0.004534 0.006719 -0.011780 9.44770 3.91711 8.66078 -0.015713 -0.002465 0.002897 7.03932 13.64181 8.23774 0.014168 0.006249 -0.010690 7.46453 2.43208 8.80041 -0.001491 0.012485 0.002540 9.28360 14.53299 8.46673 -0.005803 0.008823 -0.012339 0.17783 1.58024 8.50534 -0.004047 -0.002671 0.001297 5.23257 9.64124 8.75091 0.022871 -0.006043 -0.007681 3.64917 6.81089 8.49316 0.005749 -0.034594 -0.030204 2.82466 9.91103 8.49418 -0.027542 -0.007889 -0.009751 2.37775 4.76858 8.28093 0.029695 0.023191 -0.024004 8.58773 13.49655 6.37838 -0.001174 0.005406 0.032369 8.63367 2.70306 6.68599 -0.015494 0.004664 0.000897 4.33179 10.58473 6.69275 -0.000971 0.009380 0.026093 4.18002 5.28818 6.67739 -0.017401 0.010369 0.055058 0.57610 7.24154 8.80753 0.002218 0.004327 0.001872 2.89605 7.26775 22.94826 -0.000670 -0.021208 0.012920 7.32458 11.05151 5.30928 0.000960 0.001169 0.001062 7.41370 5.19579 5.92387 -0.008977 0.008773 0.005951 2.26441 15.22400 9.25876 0.017879 0.001915 0.001270 2.82961 1.72228 9.75463 0.006585 0.002611 0.000742 6.89320 11.30440 10.04437 0.001576 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10.35302 5.98873 -0.001185 0.001785 0.004928 7.28295 5.46177 6.89746 0.002691 0.007880 0.001583 2.45057 14.99369 8.30393 0.004699 0.000819 -0.007965 2.60238 0.74328 9.59653 0.001951 -0.005453 -0.004230 1.31124 14.97745 9.33543 -0.016591 -0.004620 0.001158 3.79939 1.79531 9.78863 -0.002558 -0.005180 -0.008203 7.75370 11.38734 9.55031 0.000953 0.001426 -0.003618 7.95347 5.08884 8.77118 0.004575 0.001749 0.006921 6.42177 10.50289 9.66793 0.001887 0.001098 -0.004264 6.39015 5.29745 8.83728 0.007919 0.007763 -0.000588 0.25500 10.19473 6.19005 0.004069 0.010990 -0.004062 0.86350 6.09992 5.89570 -0.002590 0.002807 -0.004903 0.28711 11.47276 7.06437 0.000643 0.000253 0.009091 1.22715 4.97558 6.92625 0.001769 0.000959 0.003513 3.69799 8.17744 3.21512 0.009024 0.000467 0.001181 4.00705 6.78241 2.65145 -0.002240 0.005643 0.006701 7.65857 1.86771 0.77182 0.013592 -0.003539 -0.004247 7.86318 1.27724 22.35947 0.001668 0.007922 -0.016617 5.03732 15.23527 9.27402 0.001680 0.002686 -0.006024 3.82042 14.53449 9.95910 0.001625 0.003651 -0.004688 1.39292 2.58119 4.96813 -0.006101 0.000499 -0.006900 1.76263 13.62614 4.61603 0.013002 -0.000762 -0.021357 0.56805 2.08272 3.72657 -0.001749 0.000455 0.002898 0.74196 14.34265 3.68286 0.006023 -0.000599 -0.011994 6.25362 7.49519 0.40474 0.001654 -0.006133 0.001632 5.15643 9.05969 1.52600 0.000169 0.002929 -0.004443 7.76057 7.04703 0.62164 0.005150 0.014021 0.003313 5.32724 9.57384 0.06248 -0.005088 -0.000696 0.000720 0.61253 1.25730 0.15162 0.004065 -0.000052 0.004325 0.05512 14.30071 0.15211 0.003171 -0.004565 -0.002799 2.21164 1.28802 0.23138 -0.002579 -0.001934 -0.007486 1.25307 15.37277 0.17624 0.003716 0.003637 -0.001711 7.35350 1.90625 4.39413 -0.006218 0.000290 0.000125 7.52437 14.31047 3.89689 -0.005446 0.019594 0.001634 7.00976 2.91923 3.23581 -0.008441 0.002337 0.002783 7.02464 13.17513 2.90613 -0.000770 0.001773 0.003651 5.87183 0.03577 7.41190 -0.003745 -0.001482 -0.003898 4.33296 15.97312 7.36876 -0.001677 0.003852 -0.001885 ----------------------------------------------------------------------------------- total drift: -0.023560 0.041271 0.016754 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7698362516 eV energy without entropy= -680.7698362516 energy(sigma->0) = -680.76983625 d Force = 0.9191849E-03[ 0.738E-03, 0.110E-02] d Energy = 0.9165308E-03 0.265E-05 d Force =-0.5381051E+01[-0.538E+01,-0.538E+01] d Ewald =-0.5381051E+01-0.396E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000917 1 .order -0.000919 -0.001100 -0.000738 (g-gl).g = 0.318E-02 g.g = 0.402E-02 gl.gl = 0.390E-02 g(Force) = 0.402E-02 g(Stress)= 0.000E+00 ortho = 0.109E-03 gamma = 0.81631 trial = 0.26758 opt step = 0.81369 (harmonic = 0.81369) maximal distance =0.00571141 next E = -680.770592 (d E = -0.00167) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2293629E-02 (-0.1139741E+00) number of electron 560.0000013 magnetization augmentation part 34.7843837 magnetization free energy = -0.671205388043E+03 energy without entropy= -0.671205388043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2561938E-02 (-0.2962669E-02) number of electron 560.0000013 magnetization augmentation part 34.7841259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8738 0.8738 free energy = -0.671207949981E+03 energy without entropy= -0.671207949981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1486739E-03 (-0.7395453E-04) number of electron 560.0000013 magnetization augmentation part 34.7843736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 1.0278 1.6246 free energy = -0.671207801307E+03 energy without entropy= -0.671207801307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3723635E-04 (-0.7221162E-04) number of electron 560.0000013 magnetization augmentation part 34.7845463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2361 1.9426 0.8828 0.8828 free energy = -0.671207764070E+03 energy without entropy= -0.671207764070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9735180E-05 (-0.1234590E-04) number of electron 560.0000013 magnetization augmentation part 34.7844710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3028 2.3900 0.9833 0.9833 0.8545 free energy = -0.671207754335E+03 energy without entropy= -0.671207754335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1949062E-05 (-0.3917187E-05) number of electron 560.0000013 magnetization augmentation part 34.7844710 magnetization free energy = -0.671207756284E+03 energy without entropy= -0.671207756284E+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 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is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251758 Edisp (eV): -9.56283 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102336.13302101339.28466************ 699.47648 -57.10718 602.30208 Hartree111357.94187110564.47849************ 434.24527 -47.03584 304.20131 E(xc) -2505.90294 -2506.56787 -2507.49412 0.79305 0.50148 2.02237 Local ************************207427.13179 -1100.16871 122.26955 -827.91656 n-local -668.80189 -677.59764 -681.41066 5.92830 -1.11232 1.01817 augment 154.08626 156.79071 165.07209 -1.89477 -0.79214 -4.68019 Kinetic 10167.28267 10219.74083 10312.94711 -40.89486 -16.81093 -77.04640 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.14571 -10.83575 -8.19581 0.27054 0.25102 0.51903 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7705860265 eV energy without entropy= -680.7705860265 energy(sigma->0) = -680.77058603 d Force = 0.7180195E-03[-0.708E-04, 0.151E-02] d Energy = 0.7497748E-03-0.318E-04 d Force =-0.1097022E+02[-0.110E+02,-0.110E+02] d Ewald =-0.1097022E+02-0.216E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1552029E-03 (-0.1456035E-01) number of electron 560.0000013 magnetization augmentation part 34.7841857 magnetization free energy = -0.671207909538E+03 energy without entropy= -0.671207909538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3305345E-03 (-0.3796027E-03) number of electron 560.0000013 magnetization augmentation part 34.7843335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8323 0.8323 free energy = -0.671208240073E+03 energy without entropy= -0.671208240073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1530769E-04 (-0.8903840E-05) number of electron 560.0000013 magnetization augmentation part 34.7843232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3099 1.1140 1.5059 free energy = -0.671208224765E+03 energy without entropy= -0.671208224765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1369139E-05 (-0.8795539E-05) number of electron 560.0000013 magnetization augmentation part 34.7843232 magnetization free energy = -0.671208223396E+03 energy without entropy= -0.671208223396E+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 -39.0819 2 -39.1737 3 -38.4716 4 -38.8962 5 -38.5024 6 -38.6786 7 -38.8083 8 -38.6390 9 -42.9947 10 -42.7449 11 -43.0554 12 -43.4839 13 -43.6721 14 -43.5745 15 -43.3982 16 -43.4004 17 -98.3789 18 -98.3720 19 -98.3300 20 -98.6622 21 -98.9668 22 -98.3338 23 -97.9969 24 -97.7862 25 -97.5700 26 -97.0029 27 -96.8215 28 -97.4858 29 -96.8551 30 -96.6176 31 -97.6435 32 -97.2114 33 -78.1808 34 -78.0366 35 -77.8991 36 -78.1253 37 -78.2609 38 -77.7741 39 -77.6928 40 -77.9915 41 -77.6773 42 -78.4285 43 -78.1280 44 -78.6125 45 -78.0591 46 -78.1141 47 -77.7166 48 -78.0785 49 -79.5550 50 -79.6012 51 -78.9507 52 -78.6041 53 -78.7428 54 -79.2127 55 -78.8091 56 -78.3456 57 -78.7425 58 -78.9880 59 -79.5057 60 -77.7223 61 -77.4680 62 -78.6416 63 -77.5101 64 -78.4245 65 -78.0391 66 -78.6699 67 -78.1109 68 -77.4082 69 -77.4688 70 -77.9268 71 -77.3942 72 -78.5761 73 -78.0313 74 -77.5427 75 -77.3455 76 -77.8509 77 -78.9932 78 -78.7047 79 -79.2765 80 -79.1147 81 -79.4972 82 -77.8587 83 -78.4563 84 -78.5496 85 -78.6533 86 -78.8567 87 -42.5031 88 -43.2383 89 -42.6954 90 -43.3057 91 -42.3773 92 -42.4286 93 -42.2833 94 -41.5167 95 -41.9235 96 -41.9139 97 -42.1024 98 -43.1233 99 -42.0876 100 -41.9822 101 -41.8895 102 -41.7401 103 -42.3511 104 -42.5822 105 -41.8632 106 -42.4716 107 -42.7350 108 -43.0086 109 -41.4634 110 -42.0163 111 -41.9469 112 -42.3521 113 -42.1919 114 -42.5193 115 -41.9488 116 -41.9489 117 -42.3080 118 -42.4266 119 -42.5785 120 -43.2811 121 -41.2548 122 -42.5479 123 -41.5275 124 -40.7814 125 -41.9820 126 -42.2545 127 -41.7683 128 -41.5979 129 -42.4172 130 -42.3257 E-fermi : -3.4978 XC(G=0): -4.1662 alpha+bet : -3.3226 Fermi energy: -3.4978374596 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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3.1958 0.00000 301 3.2192 0.00000 302 3.2453 0.00000 303 3.2656 0.00000 304 3.3410 0.00000 305 3.3859 0.00000 306 3.3909 0.00000 307 3.4046 0.00000 308 3.4858 0.00000 309 3.4998 0.00000 310 3.5494 0.00000 311 3.6040 0.00000 312 3.6132 0.00000 313 3.6311 0.00000 314 3.6454 0.00000 315 3.6872 0.00000 316 3.7069 0.00000 317 3.7598 0.00000 318 3.7836 0.00000 319 3.8297 0.00000 320 3.8607 0.00000 321 3.9121 0.00000 322 3.9397 0.00000 323 3.9913 0.00000 324 4.0208 0.00000 325 4.0432 0.00000 326 4.0699 0.00000 327 4.1079 0.00000 328 4.1396 0.00000 329 4.1631 0.00000 330 4.2135 0.00000 331 4.2459 0.00000 332 4.2656 0.00000 333 4.2726 0.00000 334 4.3045 0.00000 335 4.3267 0.00000 336 4.3590 0.00000 337 4.3876 0.00000 338 4.4063 0.00000 339 4.4283 0.00000 340 4.4373 0.00000 341 4.4663 0.00000 342 4.4800 0.00000 343 4.5057 0.00000 344 4.5290 0.00000 345 4.5627 0.00000 346 4.5695 0.00000 347 4.6022 0.00000 348 4.6268 0.00000 349 4.6375 0.00000 350 4.6706 0.00000 351 4.6829 0.00000 352 4.7112 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22840 8.24655 3.89010 0.003156 0.002543 0.000895 5.35625 7.89839 6.44649 0.004555 -0.000493 -0.000659 5.60724 13.13034 5.99657 -0.000795 0.004291 0.007248 5.75562 2.87012 6.65372 -0.001343 0.000175 0.008254 0.06693 0.06587 6.19861 -0.001010 0.003411 0.000111 3.75168 0.24584 3.61056 -0.003144 0.009831 0.005766 2.88173 4.82910 4.23289 -0.003063 -0.005284 -0.003276 2.74218 10.89266 4.47576 -0.001024 -0.002003 -0.001680 8.96471 12.21769 4.74449 -0.002873 0.007886 0.002751 8.85811 4.03309 5.10183 -0.009245 -0.002936 0.007428 1.84819 13.16139 1.60914 -0.009536 -0.008932 0.021883 1.76628 2.89071 8.53881 0.010023 -0.008524 0.003892 1.67726 7.59227 1.53815 0.005409 -0.007753 0.000222 2.22009 8.10908 8.08173 0.007513 -0.014438 0.011052 6.55368 4.97899 1.37379 -0.006792 0.004054 0.003371 5.75682 12.85055 9.47384 0.008347 -0.009771 0.000592 8.50599 13.44461 7.88113 -0.020542 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0.000313 ----------------------------------------------------------------------------------- total drift: -0.017694 0.032757 0.012937 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7712790347 eV energy without entropy= -680.7712790347 energy(sigma->0) = -680.77127903 d Force = 0.6377976E-03[ 0.553E-03, 0.722E-03] d Energy = 0.6930083E-03-0.552E-04 d Force =-0.4036753E+01[-0.404E+01,-0.404E+01] d Ewald =-0.4036754E+01 0.712E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000693 1 .order -0.000638 -0.000722 -0.000553 (g-gl).g = 0.741E-02 g.g = 0.722E-02 gl.gl = 0.402E-02 g(Force) = 0.722E-02 g(Stress)= 0.000E+00 ortho =-0.130E-03 gamma = 1.84296 trial = 0.10342 opt step = 0.41366 (harmonic = 0.44285) maximal distance =0.00581997 next E = -680.772132 (d E = -0.00155) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2065234E-02 (-0.1306937E+00) number of electron 560.0000012 magnetization augmentation part 34.7836325 magnetization free energy = -0.671206159531E+03 energy without entropy= -0.671206159531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2942771E-02 (-0.3428471E-02) number of electron 560.0000012 magnetization augmentation part 34.7842085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8253 0.8253 free energy = -0.671209102302E+03 energy without entropy= -0.671209102302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1566455E-03 (-0.8576065E-04) number of electron 560.0000012 magnetization augmentation part 34.7840630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 1.1528 1.4176 free energy = -0.671208945656E+03 energy without entropy= -0.671208945656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4218145E-04 (-0.8528055E-04) number of electron 560.0000012 magnetization augmentation part 34.7839424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 1.8421 0.9201 0.9201 free energy = -0.671208903475E+03 energy without entropy= -0.671208903475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1188838E-04 (-0.1480052E-04) number of electron 560.0000012 magnetization augmentation part 34.7839369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 2.5742 0.9836 0.9836 0.8421 free energy = -0.671208891586E+03 energy without entropy= -0.671208891586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4358903E-05 (-0.4181682E-05) number of electron 560.0000012 magnetization augmentation part 34.7839369 magnetization free energy = -0.671208895945E+03 energy without entropy= -0.671208895945E+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 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251759 Edisp (eV): -9.56374 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102349.91926101356.00951************ 696.83691 -54.37107 600.98979 Hartree111372.55108110579.75379************ 433.55479 -45.36927 303.17062 E(xc) -2505.90097 -2506.56386 -2507.49447 0.78937 0.50095 2.02436 Local ************************207455.65762 -1097.18071 117.84900 -825.47628 n-local -668.86421 -677.54407 -681.36427 5.87044 -1.07612 1.00506 augment 154.07409 156.79400 165.07128 -1.87782 -0.79008 -4.68805 Kinetic 10167.29697 10219.75612 10312.94740 -40.55793 -16.82682 -77.20135 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.15106 -10.83342 -8.19319 0.26791 0.25183 0.51706 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7726357752 eV energy without entropy= -680.7726357752 energy(sigma->0) = -680.77263578 d Force = 0.1174744E-02[ 0.689E-03, 0.166E-02] d Energy = 0.1356740E-02-0.182E-03 d Force =-0.1209669E+02[-0.121E+02,-0.121E+02] d Ewald =-0.1209668E+02-0.324E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1295634E-01 (-0.5226045E+00) number of electron 560.0000009 magnetization augmentation part 34.7827170 magnetization free energy = -0.671195935245E+03 energy without entropy= -0.671195935245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1184279E-01 (-0.1364281E-01) number of electron 560.0000009 magnetization augmentation part 34.7841651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8211 0.8211 free energy = -0.671207778034E+03 energy without entropy= -0.671207778034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6031392E-03 (-0.3328933E-03) number of electron 560.0000009 magnetization augmentation part 34.7835425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.1606 1.4151 free energy = -0.671207174895E+03 energy without entropy= -0.671207174895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2000668E-03 (-0.3261943E-03) number of electron 560.0000009 magnetization augmentation part 34.7831407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2246 1.8344 0.9196 0.9196 free energy = -0.671206974828E+03 energy without entropy= -0.671206974828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4941600E-04 (-0.5694626E-04) number of electron 560.0000009 magnetization augmentation part 34.7831423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 2.5765 0.9815 0.9815 0.8438 free energy = -0.671206925412E+03 energy without entropy= -0.671206925412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1244126E-04 (-0.1662413E-04) number of electron 560.0000009 magnetization augmentation part 34.7831771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2994 2.5194 0.9603 0.9603 1.0284 1.0284 free energy = -0.671206937854E+03 energy without entropy= -0.671206937854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1073917E-05 (-0.1731573E-05) number of electron 560.0000009 magnetization augmentation part 34.7831771 magnetization free energy = -0.671206938927E+03 energy without entropy= -0.671206938927E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7720762919 eV energy without entropy= -680.7720762919 energy(sigma->0) = -680.77207629 d Force =-0.7003694E-03[-0.278E-02, 0.138E-02] d Energy =-0.5594833E-03-0.141E-03 d Force =-0.2413250E+02[-0.241E+02,-0.242E+02] d Ewald =-0.2413246E+02-0.412E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3063282E-02 (-0.2329964E+00) number of electron 560.0000011 magnetization augmentation part 34.7843892 magnetization free energy = -0.671203874571E+03 energy without entropy= -0.671203874571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5221531E-02 (-0.6016419E-02) number of electron 560.0000011 magnetization augmentation part 34.7840969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8336 0.8336 free energy = -0.671209096102E+03 energy without entropy= -0.671209096102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2624773E-03 (-0.1478995E-03) number of electron 560.0000011 magnetization augmentation part 34.7837677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2827 1.1639 1.4014 free energy = -0.671208833625E+03 energy without entropy= -0.671208833625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7696731E-04 (-0.1390220E-03) number of electron 560.0000011 magnetization augmentation part 34.7836764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2276 1.8315 0.9256 0.9256 free energy = -0.671208756658E+03 energy without entropy= -0.671208756658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1864493E-04 (-0.2425833E-04) number of electron 560.0000011 magnetization augmentation part 34.7837089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 2.5571 0.9919 0.9919 0.8381 free energy = -0.671208738013E+03 energy without entropy= -0.671208738013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6092385E-05 (-0.6916543E-05) number of electron 560.0000011 magnetization augmentation part 34.7837089 magnetization free energy = -0.671208744105E+03 energy without entropy= -0.671208744105E+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 -39.0823 2 -39.1763 3 -38.4772 4 -38.8936 5 -38.5015 6 -38.6837 7 -38.8065 8 -38.6465 9 -43.0041 10 -42.7419 11 -43.0519 12 -43.4895 13 -43.6741 14 -43.5743 15 -43.3950 16 -43.4063 17 -98.3810 18 -98.3720 19 -98.3359 20 -98.6550 21 -98.9671 22 -98.3319 23 -98.0039 24 -97.7849 25 -97.5726 26 -97.0015 27 -96.8238 28 -97.4878 29 -96.8588 30 -96.6270 31 -97.6398 32 -97.2131 33 -78.1825 34 -78.0198 35 -77.9060 36 -78.1275 37 -78.2656 38 -77.7664 39 -77.6889 40 -78.0053 41 -77.6860 42 -78.4314 43 -78.1317 44 -78.6093 45 -78.0631 46 -78.1073 47 -77.7272 48 -78.0727 49 -79.5491 50 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E-fermi : -3.4958 XC(G=0): -4.1588 alpha+bet : -3.3226 Fermi energy: -3.4958211960 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9009 2.00000 2 -31.8152 2.00000 3 -31.6202 2.00000 4 -31.5412 2.00000 5 -31.3980 2.00000 6 -31.3827 2.00000 7 -31.2405 2.00000 8 -31.2300 2.00000 9 -27.3903 2.00000 10 -27.0514 2.00000 11 -26.8216 2.00000 12 -26.7343 2.00000 13 -26.6894 2.00000 14 -26.6770 2.00000 15 -26.2981 2.00000 16 -26.2166 2.00000 17 -24.3630 2.00000 18 -24.1194 2.00000 19 -24.1050 2.00000 20 -24.0100 2.00000 21 -23.9152 2.00000 22 -23.7953 2.00000 23 -23.7394 2.00000 24 -23.7227 2.00000 25 -23.6358 2.00000 26 -23.6295 2.00000 27 -23.4527 2.00000 28 -23.4227 2.00000 29 -23.4087 2.00000 30 -23.4000 2.00000 31 -23.3746 2.00000 32 -23.3540 2.00000 33 -23.2087 2.00000 34 -23.1793 2.00000 35 -23.1599 2.00000 36 -23.1492 2.00000 37 -23.0983 2.00000 38 -22.9615 2.00000 39 -22.9222 2.00000 40 -22.9065 2.00000 41 -22.8423 2.00000 42 -22.8120 2.00000 43 -22.6860 2.00000 44 -22.6496 2.00000 45 -22.6068 2.00000 46 -22.5803 2.00000 47 -22.5693 2.00000 48 -22.5437 2.00000 49 -22.5070 2.00000 50 -22.4936 2.00000 51 -22.4775 2.00000 52 -22.4389 2.00000 53 -22.4307 2.00000 54 -22.3975 2.00000 55 -22.3631 2.00000 56 -22.3435 2.00000 57 -22.2820 2.00000 58 -22.2320 2.00000 59 -22.1851 2.00000 60 -21.9991 2.00000 61 -21.8541 2.00000 62 -21.7295 2.00000 63 -17.3424 2.00000 64 -17.2109 2.00000 65 -17.1757 2.00000 66 -16.8901 2.00000 67 -16.6764 2.00000 68 -16.4491 2.00000 69 -16.4344 2.00000 70 -16.2973 2.00000 71 -15.4697 2.00000 72 -15.3967 2.00000 73 -15.3550 2.00000 74 -15.3438 2.00000 75 -15.3198 2.00000 76 -15.2558 2.00000 77 -15.1417 2.00000 78 -15.1365 2.00000 79 -15.1257 2.00000 80 -15.1168 2.00000 81 -15.0661 2.00000 82 -15.0310 2.00000 83 -14.9669 2.00000 84 -14.9268 2.00000 85 -14.9122 2.00000 86 -14.8892 2.00000 87 -14.8723 2.00000 88 -14.8540 2.00000 89 -14.8365 2.00000 90 -14.7941 2.00000 91 -14.7654 2.00000 92 -14.7474 2.00000 93 -14.7246 2.00000 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-9.4240 2.00000 143 -9.3990 2.00000 144 -9.3902 2.00000 145 -9.3247 2.00000 146 -9.3207 2.00000 147 -9.2743 2.00000 148 -9.2434 2.00000 149 -9.1573 2.00000 150 -9.1200 2.00000 151 -9.0650 2.00000 152 -9.0534 2.00000 153 -8.9980 2.00000 154 -8.9929 2.00000 155 -8.8911 2.00000 156 -8.8446 2.00000 157 -8.7548 2.00000 158 -8.5552 2.00000 159 -8.5161 2.00000 160 -8.4954 2.00000 161 -8.3224 2.00000 162 -8.2151 2.00000 163 -8.1741 2.00000 164 -8.1270 2.00000 165 -8.1228 2.00000 166 -7.8194 2.00000 167 -7.8103 2.00000 168 -7.7144 2.00000 169 -7.5478 2.00000 170 -7.5122 2.00000 171 -7.4437 2.00000 172 -7.2819 2.00000 173 -7.1842 2.00000 174 -7.1637 2.00000 175 -7.1393 2.00000 176 -7.1082 2.00000 177 -7.0494 2.00000 178 -7.0076 2.00000 179 -6.9916 2.00000 180 -6.9387 2.00000 181 -6.9066 2.00000 182 -6.9014 2.00000 183 -6.8754 2.00000 184 -6.8417 2.00000 185 -6.7977 2.00000 186 -6.7891 2.00000 187 -6.7323 2.00000 188 -6.6974 2.00000 189 -6.6764 2.00000 190 -6.6578 2.00000 191 -6.6307 2.00000 192 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-5.0670 2.00000 243 -4.9676 2.00000 244 -4.9552 2.00000 245 -4.9236 2.00000 246 -4.8887 2.00000 247 -4.8507 2.00000 248 -4.7861 2.00000 249 -4.7739 2.00000 250 -4.7456 2.00000 251 -4.7370 2.00000 252 -4.6965 2.00000 253 -4.6702 2.00000 254 -4.6339 2.00000 255 -4.6183 2.00000 256 -4.5864 2.00000 257 -4.5686 2.00000 258 -4.5546 2.00000 259 -4.5379 2.00000 260 -4.5096 2.00000 261 -4.5036 2.00000 262 -4.4760 2.00000 263 -4.4627 2.00000 264 -4.4232 2.00000 265 -4.3960 2.00000 266 -4.3798 2.00000 267 -4.3695 2.00000 268 -4.3423 2.00000 269 -4.3289 2.00000 270 -4.3109 2.00000 271 -4.2321 2.00000 272 -4.2058 2.00000 273 -4.1751 2.00000 274 -4.1158 2.00000 275 -4.0989 2.00000 276 -4.0846 2.00000 277 -4.0490 2.00000 278 -3.8991 2.00000 279 -3.8594 2.00000 280 -3.7526 2.00000 281 0.7309 0.00000 282 1.0731 0.00000 283 1.5777 0.00000 284 1.6403 0.00000 285 1.7573 0.00000 286 1.8889 0.00000 287 2.0509 0.00000 288 2.4327 0.00000 289 2.4919 0.00000 290 2.6268 0.00000 291 2.7764 0.00000 292 2.8350 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----------------------------------------------------------------------------------------------- 0.497E+02 -.576E+01 0.147E+02 -.313E-12 0.643E-12 0.104E-11 -.497E+02 0.578E+01 -.147E+02 0.129E-01 0.692E-02 -.347E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22881 8.24441 3.89266 0.002360 -0.000289 -0.000807 5.35725 7.89956 6.44622 0.007184 -0.005534 -0.003128 5.60536 13.13089 5.99797 0.000921 0.004935 0.003749 5.75658 2.87137 6.65683 0.000021 0.001506 0.011001 0.06624 0.06640 6.19801 -0.002718 0.006563 0.001773 3.75033 0.24784 3.61162 -0.002336 0.010521 0.009625 2.88171 4.82728 4.23239 -0.003278 -0.003714 0.000298 2.74299 10.88950 4.47389 -0.001877 -0.002632 -0.000127 8.96448 12.21644 4.74327 -0.012658 0.021324 0.012811 8.85754 4.03379 5.10246 -0.018227 -0.002087 0.013599 1.84415 13.16236 1.61640 -0.026930 -0.025262 0.013909 1.76715 2.89088 8.53789 0.027055 0.003057 0.006263 1.67790 7.59177 1.53878 0.001656 -0.009561 0.008763 2.22156 8.11068 8.08179 -0.007909 -0.047069 0.015440 6.55293 4.97913 1.37254 -0.000343 0.013453 0.008773 5.75859 12.84990 9.47324 -0.001777 -0.014943 -0.004324 8.50640 13.44518 7.88010 0.001227 0.043027 -0.001152 8.76627 2.64452 8.18854 -0.076275 -0.035968 -0.003447 4.17508 10.49071 8.16060 -0.000081 0.010605 0.028865 3.77176 5.36359 8.09688 0.055390 -0.035472 0.035406 9.52282 5.57499 2.17433 0.017801 0.032765 -0.020225 0.19116 10.43629 2.01073 -0.077412 0.010976 -0.055645 4.72203 3.06074 1.58665 0.026585 0.013170 0.002769 4.35278 13.05920 2.34544 0.048458 -0.000321 -0.043485 2.02787 7.96472 5.71815 -0.000037 0.003160 -0.003776 8.29744 8.69232 6.96368 -0.000098 0.004872 0.004631 2.82078 14.55224 6.29481 -0.004890 -0.001457 -0.006856 2.71063 2.13376 6.40551 -0.002208 0.001217 -0.003825 6.60224 0.05591 5.15569 -0.005858 -0.005598 0.004453 0.54562 0.10025 3.12482 -0.009829 0.002676 -0.004862 5.89138 6.02210 3.48561 0.001304 -0.002052 -0.001468 5.33597 9.46942 3.57900 0.003390 -0.002084 -0.001728 4.23170 11.87359 8.75252 0.010080 0.024804 -0.002102 4.70715 4.64417 8.96836 0.016128 -0.009888 -0.005142 8.93124 12.10262 8.36008 0.017263 -0.033982 0.018204 9.45126 3.91693 8.66273 0.025905 0.012600 0.005754 7.04095 13.64337 8.23663 -0.011335 -0.010193 0.002721 7.46860 2.43409 8.80407 0.034673 0.011464 0.001762 9.28285 14.53629 8.46306 0.018325 0.013520 0.018046 0.18062 1.57907 8.50307 0.011262 0.014527 0.007056 5.23476 9.63965 8.74990 -0.003515 -0.011929 -0.010446 3.65188 6.80966 8.49034 -0.013928 0.087827 0.000930 2.82408 9.91048 8.49516 0.023676 0.012233 -0.020904 2.38233 4.77073 8.27664 -0.084715 -0.046085 0.013946 8.58869 13.49755 6.37858 0.000030 -0.002173 -0.051547 8.63207 2.70473 6.68835 0.007750 0.018567 -0.014192 4.33341 10.58407 6.69297 -0.016060 -0.010700 0.007704 4.17971 5.28893 6.67687 0.026693 0.011562 -0.058252 0.57724 7.24200 8.80899 0.016993 -0.000275 -0.004319 2.89697 7.25890 22.95312 0.021999 0.015191 0.008780 7.32448 11.05357 5.31249 -0.003381 -0.004371 0.005031 7.41459 5.20185 5.92624 0.021448 -0.012978 -0.009547 2.26646 15.22317 9.25684 -0.004337 -0.004721 -0.007837 2.83249 1.72089 9.75168 -0.007945 -0.034654 -0.012101 6.89681 11.30333 10.04075 -0.011370 0.004596 0.010079 7.22975 5.68003 8.46936 0.013825 0.000802 -0.015531 0.52608 11.14535 6.14938 0.016324 -0.000032 0.004654 0.74196 5.14068 6.08022 -0.001112 -0.002312 -0.008467 3.24841 7.39476 2.79775 0.001685 0.000490 0.003808 4.55478 4.48706 1.06344 0.000338 -0.018559 -0.011067 3.46390 11.91049 1.89857 -0.021331 -0.002515 0.000550 8.58408 4.69509 1.44437 0.008511 0.020285 0.003748 8.59665 9.82320 1.45677 0.014869 -0.008141 0.035381 1.35048 5.31694 1.87934 -0.034100 -0.006581 0.013536 0.53947 11.70624 1.32151 0.035533 0.048664 -0.015138 9.31573 7.02025 1.71077 0.006269 -0.045215 0.007849 1.37743 9.49511 1.92982 0.031337 -0.042565 0.019645 4.18610 2.05320 0.68635 0.002487 0.023064 0.006740 3.57423 14.27290 1.85118 -0.014299 -0.001798 0.010818 6.27815 2.97503 1.67280 -0.019516 0.003649 -0.026854 5.70695 12.98801 1.78800 -0.011783 0.007806 0.001114 9.23697 5.52309 3.63231 0.009599 0.002356 -0.010830 0.01391 10.72608 3.48329 0.001956 -0.036169 0.008182 4.19763 2.93165 2.96331 -0.030669 -0.007008 -0.039729 4.37075 13.09582 3.82582 -0.010623 -0.002791 0.057294 8.32682 1.42927 0.19852 0.017402 -0.019091 -0.047893 4.81405 14.52078 9.95890 -0.021716 0.067618 -0.052698 0.75048 2.89456 4.27218 0.025350 -0.016450 0.007159 1.07387 13.40233 3.91625 -0.016060 0.008353 -0.020020 6.86839 6.71164 0.36947 0.016844 0.005570 0.003702 5.10711 8.76875 0.56793 -0.001971 0.010789 0.009246 1.44199 0.81071 22.85168 -0.009026 -0.016292 0.004015 1.01039 14.37194 0.30383 0.008185 0.026928 0.018191 7.43736 2.86196 4.13513 -0.005097 0.015580 0.005816 7.70033 13.38503 3.61481 0.013703 0.018278 0.019876 5.07002 0.20672 7.96108 -0.002333 -0.017722 -0.002801 9.34054 7.53365 8.34977 0.004898 -0.014535 0.011193 0.55945 6.26983 8.90797 -0.008190 0.018779 -0.006470 3.71366 7.82749 0.06851 -0.020381 -0.030274 -0.000620 3.20137 6.32984 22.90657 0.006117 -0.009329 0.012846 6.65533 10.65774 4.69510 0.000073 -0.000031 0.004371 6.70385 5.51656 5.32604 -0.013030 -0.002636 -0.001136 7.53090 10.35591 5.99265 -0.003017 0.003476 -0.000337 7.28408 5.46215 6.90040 -0.002477 0.024723 0.025919 2.45162 14.99411 8.30096 -0.000923 0.002512 0.005812 2.60273 0.74085 9.59367 0.016345 0.035696 0.002286 1.31240 14.97767 9.33375 0.004669 -0.000557 -0.003228 3.80251 1.79158 9.78485 -0.004860 -0.004564 -0.009612 7.75586 11.38629 9.54535 0.023814 0.004410 -0.010920 7.95613 5.08922 8.77595 0.007556 -0.002682 0.009775 6.42485 10.50229 9.66521 -0.003868 -0.012783 -0.007093 6.39370 5.30020 8.83967 -0.017898 -0.004116 0.013064 0.25965 10.19674 6.18682 -0.000207 0.005257 -0.000066 0.86338 6.10028 5.89193 0.001073 -0.009468 0.007996 0.29045 11.47385 7.06353 -0.002864 0.000406 -0.002696 1.22965 4.97627 6.92358 0.006235 0.009663 0.006237 3.69946 8.17662 3.21598 0.005257 -0.008814 -0.000747 4.01055 6.78086 2.65568 -0.009084 0.008976 0.006303 7.66103 1.86805 0.77029 -0.022470 0.017126 0.019321 7.86864 1.28731 22.35366 0.015862 0.015546 0.020535 5.03731 15.23397 9.27190 -0.006567 -0.049108 0.044205 3.82043 14.53086 9.95578 0.030437 -0.002864 0.001906 1.39104 2.58159 4.96767 -0.020065 0.005439 -0.016449 1.76654 13.62280 4.60224 0.014577 0.001098 -0.018258 0.56484 2.08214 3.72687 -0.006191 0.002467 0.007064 0.74063 14.34513 3.67874 0.009973 -0.011962 -0.007366 6.25360 7.49686 0.40582 -0.009649 -0.001184 0.001743 5.15379 9.06004 1.52569 0.001558 -0.004032 -0.013666 7.76035 7.05176 0.62541 -0.000865 0.000441 0.003218 5.32310 9.57374 0.06199 -0.009700 -0.010556 0.002710 0.61370 1.25558 0.15263 0.001695 0.001066 -0.000670 0.05497 14.29748 0.15035 -0.014649 -0.009239 -0.006053 2.21283 1.28501 0.22418 0.009635 0.006880 -0.001920 1.25188 15.37049 0.18037 -0.000780 -0.025050 -0.007697 7.34884 1.90882 4.39536 -0.004439 -0.009367 0.008987 7.52415 14.31106 3.89701 -0.002474 -0.012606 -0.008485 7.00525 2.92201 3.23849 -0.011411 0.009587 -0.003270 7.02098 13.17550 2.90774 -0.018358 -0.001325 -0.015221 5.86951 0.03604 7.41092 -0.010561 0.003193 0.001174 4.33030 15.97628 7.36999 0.006376 0.008624 0.004122 ----------------------------------------------------------------------------------- total drift: -0.014273 0.032330 -0.013063 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7729429449 eV energy without entropy= -680.7729429449 energy(sigma->0) = -680.77294294 d Force = 0.7554043E-03[-0.347E-03, 0.186E-02] d Energy = 0.8666530E-03-0.111E-03 d Force = 0.1612317E+02[ 0.161E+02, 0.161E+02] d Ewald = 0.1612316E+02 0.127E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1563147E-03 (-0.4465897E-01) number of electron 560.0000010 magnetization augmentation part 34.7830480 magnetization free energy = -0.671208581698E+03 energy without entropy= -0.671208581698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9933472E-03 (-0.1125200E-02) number of electron 560.0000010 magnetization augmentation part 34.7836735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9241 0.9241 free energy = -0.671209575046E+03 energy without entropy= -0.671209575046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6230488E-04 (-0.2606850E-04) number of electron 560.0000010 magnetization augmentation part 34.7833314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 1.0647 1.6728 free energy = -0.671209512741E+03 energy without entropy= -0.671209512741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1441559E-04 (-0.2324459E-04) number of electron 560.0000010 magnetization augmentation part 34.7830626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2286 1.8860 0.8999 0.8999 free energy = -0.671209498325E+03 energy without entropy= -0.671209498325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2430257E-05 (-0.4000308E-05) number of electron 560.0000010 magnetization augmentation part 34.7830626 magnetization free energy = -0.671209495895E+03 energy without entropy= -0.671209495895E+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 -39.0822 2 -39.1753 3 -38.4760 4 -38.8945 5 -38.5005 6 -38.6826 7 -38.8047 8 -38.6446 9 -43.0044 10 -42.7396 11 -43.0494 12 -43.4878 13 -43.6741 14 -43.5722 15 -43.3938 16 -43.4080 17 -98.3822 18 -98.3723 19 -98.3352 20 -98.6570 21 -98.9658 22 -98.3332 23 -98.0058 24 -97.7842 25 -97.5706 26 -96.9993 27 -96.8218 28 -97.4862 29 -96.8589 30 -96.6271 31 -97.6382 32 -97.2123 33 -78.1827 34 -78.0297 35 -77.9038 36 -78.1195 37 -78.2686 38 -77.7754 39 -77.6912 40 -78.0068 41 -77.6867 42 -78.4313 43 -78.1311 44 -78.6065 45 -78.0635 46 -78.1063 47 -77.7248 48 -78.0716 49 -79.5477 50 -79.5981 51 -78.9529 52 -78.6012 53 -78.7431 54 -79.2104 55 -78.8150 56 -78.3429 57 -78.7478 58 -78.9820 59 -79.5015 60 -77.7329 61 -77.4689 62 -78.6441 63 -77.5099 64 -78.4238 65 -78.0255 66 -78.6686 67 -78.1115 68 -77.4203 69 -77.4706 70 -77.9233 71 -77.3870 72 -78.5679 73 -78.0450 74 -77.5479 75 -77.3434 76 -77.8539 77 -78.9990 78 -78.7078 79 -79.3007 80 -79.1136 81 -79.4960 82 -77.8611 83 -78.4534 84 -78.5482 85 -78.6560 86 -78.8597 87 -42.4952 88 -43.2315 89 -42.6984 90 -43.3016 91 -42.3810 92 -42.4302 93 -42.2839 94 -41.5117 95 -41.9265 96 -41.9124 97 -42.0808 98 -43.1199 99 -42.0834 100 -41.9802 101 -41.9001 102 -41.7401 103 -42.3730 104 -42.5747 105 -41.8572 106 -42.4638 107 -42.7259 108 -43.0128 109 -41.4754 110 -42.0040 111 -41.9589 112 -42.3622 113 -42.2100 114 -42.5354 115 -41.9525 116 -41.9629 117 -42.3106 118 -42.4324 119 -42.5720 120 -43.2787 121 -41.2508 122 -42.5424 123 -41.5370 124 -40.7814 125 -41.9709 126 -42.2381 127 -41.7669 128 -41.6051 129 -42.4198 130 -42.3303 E-fermi : -3.4956 XC(G=0): -4.1532 alpha+bet : -3.3226 Fermi energy: -3.4955770051 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9000 2.00000 2 -31.8152 2.00000 3 -31.6212 2.00000 4 -31.5395 2.00000 5 -31.3969 2.00000 6 -31.3808 2.00000 7 -31.2397 2.00000 8 -31.2289 2.00000 9 -27.3905 2.00000 10 -27.0488 2.00000 11 -26.8223 2.00000 12 -26.7325 2.00000 13 -26.6894 2.00000 14 -26.6760 2.00000 15 -26.2947 2.00000 16 -26.2151 2.00000 17 -24.3648 2.00000 18 -24.1194 2.00000 19 -24.1043 2.00000 20 -24.0117 2.00000 21 -23.9186 2.00000 22 -23.7989 2.00000 23 -23.7439 2.00000 24 -23.7194 2.00000 25 -23.6366 2.00000 26 -23.6292 2.00000 27 -23.4502 2.00000 28 -23.4225 2.00000 29 -23.4081 2.00000 30 -23.3993 2.00000 31 -23.3764 2.00000 32 -23.3552 2.00000 33 -23.2076 2.00000 34 -23.1732 2.00000 35 -23.1602 2.00000 36 -23.1471 2.00000 37 -23.0970 2.00000 38 -22.9633 2.00000 39 -22.9179 2.00000 40 -22.9109 2.00000 41 -22.8430 2.00000 42 -22.8150 2.00000 43 -22.6891 2.00000 44 -22.6495 2.00000 45 -22.6040 2.00000 46 -22.5824 2.00000 47 -22.5674 2.00000 48 -22.5450 2.00000 49 -22.5028 2.00000 50 -22.4939 2.00000 51 -22.4768 2.00000 52 -22.4407 2.00000 53 -22.4318 2.00000 54 -22.3954 2.00000 55 -22.3572 2.00000 56 -22.3433 2.00000 57 -22.2798 2.00000 58 -22.2365 2.00000 59 -22.1827 2.00000 60 -21.9924 2.00000 61 -21.8537 2.00000 62 -21.7282 2.00000 63 -17.3410 2.00000 64 -17.2090 2.00000 65 -17.1744 2.00000 66 -16.8893 2.00000 67 -16.6744 2.00000 68 -16.4490 2.00000 69 -16.4324 2.00000 70 -16.2978 2.00000 71 -15.4690 2.00000 72 -15.3959 2.00000 73 -15.3547 2.00000 74 -15.3431 2.00000 75 -15.3196 2.00000 76 -15.2556 2.00000 77 -15.1420 2.00000 78 -15.1375 2.00000 79 -15.1266 2.00000 80 -15.1159 2.00000 81 -15.0648 2.00000 82 -15.0294 2.00000 83 -14.9653 2.00000 84 -14.9249 2.00000 85 -14.9112 2.00000 86 -14.8881 2.00000 87 -14.8713 2.00000 88 -14.8523 2.00000 89 -14.8354 2.00000 90 -14.7933 2.00000 91 -14.7644 2.00000 92 -14.7463 2.00000 93 -14.7238 2.00000 94 -14.6969 2.00000 95 -13.0582 2.00000 96 -12.9617 2.00000 97 -12.6728 2.00000 98 -12.6358 2.00000 99 -12.5459 2.00000 100 -12.4029 2.00000 101 -12.1721 2.00000 102 -12.0887 2.00000 103 -12.0075 2.00000 104 -11.7905 2.00000 105 -11.7781 2.00000 106 -11.7573 2.00000 107 -11.7309 2.00000 108 -11.6485 2.00000 109 -11.5952 2.00000 110 -11.5714 2.00000 111 -11.4443 2.00000 112 -11.4092 2.00000 113 -11.3468 2.00000 114 -11.2929 2.00000 115 -11.2045 2.00000 116 -11.1008 2.00000 117 -11.0712 2.00000 118 -11.0436 2.00000 119 -10.9803 2.00000 120 -10.9500 2.00000 121 -10.9329 2.00000 122 -10.8126 2.00000 123 -10.7765 2.00000 124 -10.6452 2.00000 125 -10.5204 2.00000 126 -10.4849 2.00000 127 -10.3446 2.00000 128 -10.3309 2.00000 129 -10.2890 2.00000 130 -10.2397 2.00000 131 -10.1551 2.00000 132 -10.0929 2.00000 133 -10.0824 2.00000 134 -10.0235 2.00000 135 -9.9821 2.00000 136 -9.8804 2.00000 137 -9.8177 2.00000 138 -9.7274 2.00000 139 -9.6510 2.00000 140 -9.5668 2.00000 141 -9.4993 2.00000 142 -9.4234 2.00000 143 -9.3982 2.00000 144 -9.3894 2.00000 145 -9.3248 2.00000 146 -9.3209 2.00000 147 -9.2740 2.00000 148 -9.2432 2.00000 149 -9.1577 2.00000 150 -9.1189 2.00000 151 -9.0645 2.00000 152 -9.0530 2.00000 153 -8.9985 2.00000 154 -8.9935 2.00000 155 -8.8915 2.00000 156 -8.8450 2.00000 157 -8.7541 2.00000 158 -8.5543 2.00000 159 -8.5146 2.00000 160 -8.4938 2.00000 161 -8.3217 2.00000 162 -8.2153 2.00000 163 -8.1746 2.00000 164 -8.1265 2.00000 165 -8.1227 2.00000 166 -7.8206 2.00000 167 -7.8101 2.00000 168 -7.7141 2.00000 169 -7.5477 2.00000 170 -7.5106 2.00000 171 -7.4426 2.00000 172 -7.2816 2.00000 173 -7.1834 2.00000 174 -7.1640 2.00000 175 -7.1406 2.00000 176 -7.1079 2.00000 177 -7.0481 2.00000 178 -7.0067 2.00000 179 -6.9908 2.00000 180 -6.9380 2.00000 181 -6.9070 2.00000 182 -6.9011 2.00000 183 -6.8753 2.00000 184 -6.8410 2.00000 185 -6.7978 2.00000 186 -6.7893 2.00000 187 -6.7317 2.00000 188 -6.6963 2.00000 189 -6.6756 2.00000 190 -6.6570 2.00000 191 -6.6318 2.00000 192 -6.5911 2.00000 193 -6.5624 2.00000 194 -6.5239 2.00000 195 -6.5052 2.00000 196 -6.4815 2.00000 197 -6.4567 2.00000 198 -6.4095 2.00000 199 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0.389E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22897 8.24370 3.89350 0.002930 -0.001742 0.000199 5.35766 7.89990 6.44610 0.007117 -0.005356 -0.003894 5.60475 13.13113 5.99847 0.002082 0.004803 0.002537 5.75690 2.87179 6.65798 -0.000483 0.000328 0.009201 0.06598 0.06665 6.19783 -0.002032 0.007226 0.001330 3.74987 0.24861 3.61207 -0.002527 0.009825 0.010004 2.88167 4.82663 4.23222 -0.003598 -0.002282 0.001852 2.74324 10.88843 4.47326 -0.002181 -0.002404 0.000559 8.96428 12.21624 4.74299 -0.013178 0.022245 0.014978 8.85717 4.03400 5.10281 -0.016542 -0.000709 0.012114 1.84254 13.16243 1.61894 -0.025633 -0.024767 0.013138 1.76771 2.89096 8.53765 0.023293 0.003677 0.005337 1.67813 7.59150 1.53907 0.002087 -0.008108 0.012271 2.22197 8.11074 8.08197 -0.011999 -0.047597 0.013330 6.55267 4.97931 1.37221 0.003501 0.016168 0.010289 5.75916 12.84953 9.47299 -0.005564 -0.013281 -0.004220 8.50655 13.44580 7.87974 0.013104 0.018105 0.001177 8.76632 2.64412 8.18892 -0.013020 0.010812 -0.025024 4.17537 10.49041 8.16079 -0.005232 0.010041 0.021394 3.77259 5.36361 8.09677 0.013348 -0.015122 0.005863 9.52287 5.57487 2.17443 0.004814 0.015963 0.009419 0.19015 10.43573 2.01099 -0.015022 0.020262 -0.038527 4.72176 3.06125 1.58521 0.017547 0.002096 0.003868 4.35212 13.05928 2.34572 0.017113 -0.000439 -0.001138 2.02733 7.96474 5.71831 0.000619 0.003678 -0.004677 8.29782 8.69312 6.96432 -0.001130 0.004001 0.005364 2.82000 14.55250 6.29436 -0.004499 -0.002482 -0.008156 2.71079 2.13422 6.40485 -0.000081 0.000468 -0.002353 6.60185 0.05625 5.15627 -0.005481 -0.004905 0.003628 0.54424 0.10039 3.12538 -0.008879 0.003205 -0.006604 5.89104 6.02127 3.48584 0.001783 -0.002162 -0.001230 5.33659 9.46921 3.57904 0.003409 -0.002584 -0.001829 4.23190 11.87337 8.75232 0.014476 0.028010 0.004332 4.70803 4.64428 8.96761 0.019614 -0.015602 0.008112 8.93190 12.10270 8.35979 0.008487 -0.010129 0.013641 9.45220 3.91709 8.66317 0.012622 -0.009962 -0.001986 7.04118 13.64356 8.23643 -0.011560 -0.009724 0.003060 7.46977 2.43464 8.80474 -0.011328 -0.003107 0.021072 9.28294 14.53712 8.46257 0.015138 0.008471 0.018231 0.18120 1.57909 8.50270 0.006597 0.007910 0.008400 5.23516 9.63922 8.74958 -0.005220 -0.010784 -0.004299 3.65224 6.81027 8.48975 -0.008424 0.063824 0.003875 2.82412 9.91048 8.49511 0.028429 0.013068 -0.017307 2.38230 4.77066 8.27595 -0.054879 -0.035145 0.021163 8.58886 13.49773 6.37815 -0.000664 -0.000524 -0.047586 8.63181 2.70528 6.68857 0.006867 0.011592 -0.003363 4.33352 10.58384 6.69322 -0.015815 -0.010838 0.001642 4.17989 5.28921 6.67630 0.029659 0.011191 -0.047472 0.57765 7.24209 8.80922 0.014070 0.005609 -0.005960 2.89742 7.25737 22.95415 0.006066 0.005379 0.002930 7.32442 11.05390 5.31315 -0.002846 -0.000984 0.002428 7.41497 5.20285 5.92654 0.013097 -0.007895 0.000659 2.26702 15.22301 9.25634 -0.028187 -0.008655 0.001790 2.83294 1.72022 9.75100 -0.001216 -0.012785 -0.008159 6.89727 11.30316 10.04022 0.003735 0.003869 0.000827 7.23065 5.68030 8.47003 0.002355 -0.002491 -0.013147 0.52653 11.14568 6.14897 0.018959 0.017319 0.010533 0.74223 5.14068 6.07974 0.000882 -0.004397 -0.002661 3.24890 7.39425 2.79808 -0.008536 0.017318 0.008465 4.55475 4.48772 1.06199 0.001413 -0.021390 -0.003876 3.46299 11.91081 1.89846 -0.015877 -0.001238 -0.001282 8.58395 4.69515 1.44462 0.007280 0.017570 0.000629 8.59655 9.82208 1.45756 -0.012030 -0.016560 0.021631 1.35028 5.31633 1.87984 -0.026388 -0.007025 0.011532 0.53893 11.70568 1.32146 0.027345 0.036843 -0.009235 9.31600 7.01954 1.71112 0.005741 -0.023897 0.000974 1.37762 9.49464 1.93071 0.008863 -0.030417 0.016721 4.18632 2.05426 0.68358 0.007565 0.030052 0.019781 3.57295 14.27331 1.85345 -0.008713 -0.002570 0.001812 6.27810 2.97559 1.67244 -0.031561 0.002067 -0.026213 5.70581 12.98866 1.78849 0.009694 0.007106 -0.010616 9.23646 5.52309 3.63287 0.016714 0.003019 -0.032741 0.01370 10.72580 3.48380 -0.003166 -0.037187 -0.001969 4.19608 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0.020379 3.82084 14.53015 9.95518 0.008616 -0.000145 0.000578 1.39040 2.58176 4.96732 -0.003853 -0.004024 0.001184 1.76748 13.62220 4.59946 0.006438 -0.001243 -0.025388 0.56416 2.08204 3.72700 -0.005720 0.000453 0.007293 0.74051 14.34544 3.67787 0.006024 -0.004280 -0.008621 6.25351 7.49713 0.40604 -0.009678 -0.001423 0.001780 5.15331 9.06005 1.52544 0.002276 -0.001117 -0.003367 7.76034 7.05268 0.62616 0.000089 -0.000769 0.003661 5.32221 9.57362 0.06193 -0.009083 -0.007092 0.000430 0.61390 1.25529 0.15284 0.005284 -0.001620 -0.003322 0.05477 14.29677 0.14995 -0.001179 -0.007234 -0.003922 2.21311 1.28449 0.22278 0.008123 0.005808 -0.002683 1.25165 15.36979 0.18105 0.000721 -0.017051 -0.009046 7.34790 1.90911 4.39570 -0.002790 0.006046 0.006036 7.52404 14.31123 3.89698 -0.000647 -0.020367 -0.010099 7.00427 2.92263 3.23898 -0.009400 0.010993 -0.000870 7.02013 13.17558 2.90793 -0.010873 0.000480 -0.008031 5.86893 0.03612 7.41075 -0.006803 0.002787 -0.002248 4.32987 15.97697 7.37026 0.002777 0.007450 0.000834 ----------------------------------------------------------------------------------- total drift: -0.014756 0.029515 -0.021764 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7740776460 eV energy without entropy= -680.7740776460 energy(sigma->0) = -680.77407765 d Force = 0.1188532E-02[ 0.871E-03, 0.151E-02] d Energy = 0.1134701E-02 0.538E-04 d Force =-0.6193106E+01[-0.619E+01,-0.620E+01] d Ewald =-0.6193104E+01-0.229E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001135 1 .order -0.001189 -0.001507 -0.000871 (g-gl).g = 0.597E-02 g.g = 0.660E-02 gl.gl = 0.722E-02 g(Force) = 0.660E-02 g(Stress)= 0.000E+00 ortho = 0.836E-03 gamma = 0.82686 trial = 0.20661 opt step = 0.48940 (harmonic = 0.48940) maximal distance =0.00602170 next E = -680.774727 (d E = -0.00178) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1645883E-02 (-0.8393130E-01) number of electron 560.0000010 magnetization augmentation part 34.7822714 magnetization free energy = -0.671207852442E+03 energy without entropy= -0.671207852442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1899114E-02 (-0.2145533E-02) number of electron 560.0000010 magnetization augmentation part 34.7831938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9297 0.9297 free energy = -0.671209751555E+03 energy without entropy= -0.671209751555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1140831E-03 (-0.4909038E-04) number of electron 560.0000010 magnetization augmentation part 34.7826914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 1.0530 1.7014 free energy = -0.671209637472E+03 energy without entropy= -0.671209637472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2645355E-04 (-0.4413522E-04) number of electron 560.0000010 magnetization augmentation part 34.7823121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2340 1.8988 0.9016 0.9016 free energy = -0.671209611019E+03 energy without entropy= -0.671209611019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5469759E-05 (-0.7790528E-05) number of electron 560.0000010 magnetization augmentation part 34.7823121 magnetization free energy = -0.671209605549E+03 energy without entropy= -0.671209605549E+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 -39.0818 2 -39.1738 3 -38.4746 4 -38.8960 5 -38.4992 6 -38.6814 7 -38.8019 8 -38.6420 9 -43.0057 10 -42.7357 11 -43.0454 12 -43.4850 13 -43.6736 14 -43.5689 15 -43.3920 16 -43.4111 17 -98.3846 18 -98.3727 19 -98.3345 20 -98.6602 21 -98.9633 22 -98.3350 23 -98.0068 24 -97.7835 25 -97.5673 26 -96.9961 27 -96.8191 28 -97.4840 29 -96.8593 30 -96.6274 31 -97.6357 32 -97.2110 33 -78.1835 34 -78.0432 35 -77.9016 36 -78.1085 37 -78.2731 38 -77.7875 39 -77.6947 40 -78.0089 41 -77.6881 42 -78.4313 43 -78.1302 44 -78.6030 45 -78.0647 46 -78.1047 47 -77.7218 48 -78.0702 49 -79.5450 50 -79.5985 51 -78.9518 52 -78.5983 53 -78.7404 54 -79.2124 55 -78.8148 56 -78.3447 57 -78.7461 58 -78.9764 59 -79.4992 60 -77.7344 61 -77.4667 62 -78.6407 63 -77.5228 64 -78.4237 65 -78.0246 66 -78.6713 67 -78.1043 68 -77.4187 69 -77.4691 70 -77.9242 71 -77.3948 72 -78.5592 73 -78.0458 74 -77.5486 75 -77.3350 76 -77.8529 77 -79.0043 78 -78.7074 79 -79.3068 80 -79.1142 81 -79.4955 82 -77.8581 83 -78.4519 84 -78.5469 85 -78.6571 86 -78.8579 87 -42.4923 88 -43.2305 89 -42.7071 90 -43.2991 91 -42.3810 92 -42.4265 93 -42.2833 94 -41.5046 95 -41.9267 96 -41.9206 97 -42.0730 98 -43.1208 99 -42.0746 100 -41.9800 101 -41.8999 102 -41.7409 103 -42.3774 104 -42.5699 105 -41.8516 106 -42.4555 107 -42.7224 108 -43.0150 109 -41.4683 110 -42.0058 111 -41.9792 112 -42.3733 113 -42.2206 114 -42.5361 115 -41.9528 116 -41.9684 117 -42.3110 118 -42.4370 119 -42.5734 120 -43.2802 121 -41.2464 122 -42.5367 123 -41.5337 124 -40.7844 125 -41.9636 126 -42.2363 127 -41.7654 128 -41.6043 129 -42.4205 130 -42.3317 E-fermi : -3.4967 XC(G=0): -4.1524 alpha+bet : -3.3226 Fermi energy: -3.4966742516 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8984 2.00000 2 -31.8147 2.00000 3 -31.6227 2.00000 4 -31.5368 2.00000 5 -31.3958 2.00000 6 -31.3783 2.00000 7 -31.2385 2.00000 8 -31.2275 2.00000 9 -27.3901 2.00000 10 -27.0455 2.00000 11 -26.8233 2.00000 12 -26.7306 2.00000 13 -26.6898 2.00000 14 -26.6749 2.00000 15 -26.2893 2.00000 16 -26.2133 2.00000 17 -24.3669 2.00000 18 -24.1191 2.00000 19 -24.1025 2.00000 20 -24.0136 2.00000 21 -23.9238 2.00000 22 -23.8041 2.00000 23 -23.7507 2.00000 24 -23.7140 2.00000 25 -23.6374 2.00000 26 -23.6290 2.00000 27 -23.4476 2.00000 28 -23.4218 2.00000 29 -23.4073 2.00000 30 -23.3978 2.00000 31 -23.3784 2.00000 32 -23.3574 2.00000 33 -23.2067 2.00000 34 -23.1641 2.00000 35 -23.1606 2.00000 36 -23.1440 2.00000 37 -23.0950 2.00000 38 -22.9665 2.00000 39 -22.9166 2.00000 40 -22.9123 2.00000 41 -22.8459 2.00000 42 -22.8170 2.00000 43 -22.6927 2.00000 44 -22.6498 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----------------------------------------------------------------------------------------------- 0.494E+02 -.581E+01 0.141E+02 -.604E-12 0.927E-12 -.178E-11 -.494E+02 0.583E+01 -.142E+02 -.865E-02 0.614E-02 0.681E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22919 8.24273 3.89465 0.003677 -0.003739 0.001773 5.35821 7.90035 6.44594 0.007513 -0.005704 -0.004873 5.60391 13.13145 5.99915 0.002054 0.004256 0.001860 5.75734 2.87238 6.65954 -0.001683 0.000170 0.006649 0.06563 0.06698 6.19759 -0.001038 0.008455 0.001257 3.74922 0.24965 3.61268 -0.002767 0.009661 0.010810 2.88162 4.82576 4.23200 -0.004598 -0.000135 0.002740 2.74357 10.88697 4.47241 -0.002345 -0.003895 0.000042 8.96401 12.21597 4.74262 -0.013816 0.022906 0.018178 8.85667 4.03429 5.10328 -0.014215 0.001492 0.009613 1.84034 13.16252 1.62242 -0.023727 -0.023682 0.012125 1.76847 2.89108 8.53732 0.017340 0.004761 0.003765 1.67845 7.59114 1.53948 0.002894 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0.003552 -0.002980 -0.002189 4.23216 11.87308 8.75203 0.020248 0.032442 0.012895 4.70924 4.64442 8.96659 0.027123 -0.023002 0.026150 8.93279 12.10281 8.35939 -0.001429 0.022490 0.006373 9.45347 3.91731 8.66377 -0.005491 -0.041275 -0.012530 7.04149 13.64383 8.23615 -0.011682 -0.008120 0.003542 7.47138 2.43539 8.80566 -0.073896 -0.021742 0.050736 9.28305 14.53825 8.46191 0.010942 0.002995 0.016414 0.18199 1.57912 8.50220 0.000566 -0.000607 0.008908 5.23572 9.63862 8.74914 -0.004992 -0.011440 0.002436 3.65274 6.81111 8.48894 0.001899 0.029709 0.008174 2.82418 9.91047 8.49504 0.034649 0.013620 -0.011963 2.38226 4.77056 8.27500 -0.012995 -0.019612 0.027611 8.58911 13.49797 6.37756 -0.001994 0.002623 -0.040631 8.63147 2.70603 6.68887 0.004413 0.002818 0.011649 4.33367 10.58353 6.69356 -0.014719 -0.011181 -0.005913 4.18015 5.28959 6.67552 0.032160 0.009741 -0.031199 0.57820 7.24220 8.80954 0.011741 0.013926 -0.007889 2.89804 7.25526 22.95555 -0.016546 -0.013696 -0.003111 7.32433 11.05434 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-0.018511 -0.005360 4.01166 6.78059 2.65778 0.016807 -0.015682 -0.000578 7.66174 1.86853 0.76996 0.006845 -0.003129 -0.008472 7.87129 1.29214 22.35124 0.005488 0.012408 0.003939 5.03712 15.23202 9.27218 0.007562 0.015603 -0.012964 3.82140 14.52918 9.95435 -0.021569 0.003503 -0.001566 1.38952 2.58199 4.96685 0.018480 -0.017012 0.025456 1.76877 13.62137 4.59566 -0.004385 -0.004594 -0.035133 0.56324 2.08192 3.72717 -0.005196 -0.001987 0.007527 0.74035 14.34587 3.67669 0.000789 0.005715 -0.010547 6.25339 7.49750 0.40634 -0.009857 -0.001417 0.001850 5.15265 9.06008 1.52510 0.003257 0.002819 0.010593 7.76032 7.05394 0.62719 0.001303 -0.002574 0.004063 5.32100 9.57344 0.06184 -0.008552 -0.002365 -0.002942 0.61417 1.25491 0.15312 0.010265 -0.005474 -0.007247 0.05449 14.29580 0.14939 0.017471 -0.004764 -0.001226 2.21350 1.28379 0.22087 0.005949 0.004050 -0.004103 1.25134 15.36884 0.18198 0.002751 -0.006430 -0.011249 7.34662 1.90952 4.39618 -0.000501 0.027080 0.001911 7.52389 14.31145 3.89695 0.001689 -0.030647 -0.012384 7.00293 2.92349 3.23963 -0.006749 0.013187 0.002380 7.01898 13.17568 2.90818 -0.001316 0.002636 0.001270 5.86815 0.03624 7.41052 -0.001924 0.002291 -0.006896 4.32929 15.97791 7.37063 -0.002080 0.006214 -0.003625 ----------------------------------------------------------------------------------- total drift: -0.013226 0.028361 -0.011563 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7747169371 eV energy without entropy= -680.7747169371 energy(sigma->0) = -680.77471694 d Force = 0.6659048E-03[ 0.140E-03, 0.119E-02] d Energy = 0.6392911E-03 0.266E-04 d Force =-0.8465984E+01[-0.846E+01,-0.847E+01] d Ewald =-0.8465983E+01-0.146E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8918711E-03 (-0.6664021E-01) number of electron 560.0000009 magnetization augmentation part 34.7816059 magnetization free energy = -0.671208719148E+03 energy without entropy= -0.671208719148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1486448E-02 (-0.1686553E-02) number of electron 560.0000009 magnetization augmentation part 34.7826691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8730 0.8730 free energy = -0.671210205595E+03 energy without entropy= -0.671210205595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8240524E-04 (-0.3900760E-04) number of electron 560.0000009 magnetization augmentation part 34.7822789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 1.0459 1.7764 free energy = -0.671210123190E+03 energy without entropy= -0.671210123190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1411059E-04 (-0.4075185E-04) number of electron 560.0000009 magnetization augmentation part 34.7817385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2525 1.9932 0.8822 0.8822 free energy = -0.671210109080E+03 energy without entropy= -0.671210109080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5048903E-05 (-0.7502436E-05) number of electron 560.0000009 magnetization augmentation part 34.7817385 magnetization free energy = -0.671210104031E+03 energy without entropy= -0.671210104031E+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 -39.0811 2 -39.1736 3 -38.4738 4 -38.8973 5 -38.4987 6 -38.6817 7 -38.8017 8 -38.6411 9 -43.0073 10 -42.7382 11 -43.0427 12 -43.4866 13 -43.6720 14 -43.5690 15 -43.3898 16 -43.4117 17 -98.3866 18 -98.3744 19 -98.3346 20 -98.6678 21 -98.9595 22 -98.3369 23 -98.0030 24 -97.7837 25 -97.5667 26 -96.9958 27 -96.8177 28 -97.4863 29 -96.8588 30 -96.6281 31 -97.6368 32 -97.2099 33 -78.1843 34 -78.0493 35 -77.9034 36 -78.1135 37 -78.2727 38 -77.7788 39 -77.6973 40 -78.0095 41 -77.6885 42 -78.4361 43 -78.1333 44 -78.6092 45 -78.0640 46 -78.1129 47 -77.7184 48 -78.0752 49 -79.5481 50 -79.5967 51 -78.9513 52 -78.5998 53 -78.7401 54 -79.2155 55 -78.8151 56 -78.3476 57 -78.7456 58 -78.9782 59 -79.4981 60 -77.7293 61 -77.4660 62 -78.6349 63 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165.05633 -1.86208 -0.77237 -4.69486 Kinetic 10166.75910 10219.87341 10312.99812 -40.23756 -16.53453 -77.32902 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.15492 -10.82549 -8.18589 0.26376 0.25309 0.51472 ------------------------------------------------------------------------------------- Total -5.27678 -3.14846 -2.92605 -2.22694 0.05303 0.29888 in kB -2.38436 -1.42266 -1.32216 -1.00626 0.02396 0.13505 external pressure = -1.71 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 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0.129E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22942 8.24185 3.89565 0.003322 -0.003233 0.001270 5.35878 7.90067 6.44574 0.007063 -0.004843 -0.005544 5.60322 13.13178 5.99976 0.002262 0.004137 0.002558 5.75769 2.87287 6.66095 -0.001837 -0.001298 0.007112 0.06532 0.06737 6.19739 -0.001359 0.008185 0.002049 3.74864 0.25067 3.61334 -0.002920 0.010121 0.010981 2.88151 4.82501 4.23184 -0.004697 -0.000062 0.001122 2.74383 10.88567 4.47169 -0.002533 -0.006142 0.000371 8.96360 12.21602 4.74253 -0.013028 0.020523 0.017774 8.85605 4.03455 5.10381 -0.011116 0.002271 0.004498 1.83817 13.16230 1.62554 -0.016750 -0.014320 0.009384 1.76934 2.89124 8.53709 0.015390 -0.002198 0.004205 1.67876 7.59076 1.54004 0.000116 -0.008115 0.017543 2.22277 8.11028 8.08253 -0.018962 -0.034847 0.004960 6.55214 4.98001 1.37153 0.011012 0.019869 0.010305 5.76047 12.84847 9.47232 -0.009213 -0.005967 -0.002470 8.50731 13.44716 7.87890 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-0.005191 0.004969 -0.006244 ----------------------------------------------------------------------------------- total drift: -0.016686 0.029720 -0.009296 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7760828777 eV energy without entropy= -680.7760828777 energy(sigma->0) = -680.77608288 d Force = 0.1376350E-02[ 0.102E-02, 0.173E-02] d Energy = 0.1365941E-02 0.104E-04 d Force =-0.6885585E+01[-0.688E+01,-0.689E+01] d Ewald =-0.6885586E+01 0.452E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001366 1 .order -0.001376 -0.001733 -0.001020 (g-gl).g = 0.604E-02 g.g = 0.613E-02 gl.gl = 0.660E-02 g(Force) = 0.613E-02 g(Stress)= 0.000E+00 ortho = 0.496E-03 gamma = 0.91459 trial = 0.26316 opt step = 0.63940 (harmonic = 0.63940) maximal distance =0.00756949 next E = -680.776822 (d E = -0.00211) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3388606E-02 (-0.1362870E+00) number of electron 560.0000009 magnetization augmentation part 34.7807440 magnetization free energy = -0.671206720473E+03 energy without entropy= -0.671206720473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3041109E-02 (-0.3449729E-02) number of electron 560.0000009 magnetization augmentation part 34.7823079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8723 0.8723 free energy = -0.671209761582E+03 energy without entropy= -0.671209761582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1700726E-03 (-0.8002801E-04) number of electron 560.0000009 magnetization augmentation part 34.7816868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 1.0481 1.7609 free energy = -0.671209591509E+03 energy without entropy= -0.671209591509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3863130E-04 (-0.8208291E-04) number of electron 560.0000009 magnetization augmentation part 34.7808968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2515 1.9945 0.8801 0.8801 free energy = -0.671209552878E+03 energy without entropy= -0.671209552878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1083429E-04 (-0.1513520E-04) number of electron 560.0000009 magnetization augmentation part 34.7811252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3223 2.4989 0.9785 0.9785 0.8332 free energy = -0.671209542044E+03 energy without entropy= -0.671209542044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1331304E-05 (-0.4737359E-05) number of electron 560.0000009 magnetization augmentation part 34.7811252 magnetization free energy = -0.671209543375E+03 energy without entropy= -0.671209543375E+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 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is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251775 Edisp (eV): -9.56723 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102389.78299101396.88452************ 693.84159 -52.08484 597.40260 Hartree111411.35651110619.41145************ 432.19625 -42.41803 300.70961 E(xc) -2505.86213 -2506.53134 -2507.46678 0.78574 0.49254 2.02518 Local ************************207536.59823 -1092.92652 111.95821 -819.29765 n-local -668.90615 -677.64706 -681.37479 5.77926 -1.05774 0.94710 augment 154.00577 156.77959 165.05443 -1.86204 -0.76132 -4.69306 Kinetic 10166.61113 10219.90047 10312.92602 -40.22850 -16.33591 -77.34252 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.15593 -10.82127 -8.18352 0.26271 0.25358 0.51383 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7767730046 eV energy without entropy= -680.7767730046 energy(sigma->0) = -680.77677300 d Force = 0.6541099E-03[-0.150E-03, 0.146E-02] d Energy = 0.6901270E-03-0.360E-04 d Force =-0.9826221E+01[-0.982E+01,-0.984E+01] d Ewald =-0.9826220E+01-0.113E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1022096E-02 (-0.6967736E-01) number of electron 560.0000008 magnetization augmentation part 34.7814725 magnetization free energy = -0.671208519948E+03 energy without entropy= -0.671208519948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1567417E-02 (-0.1767562E-02) number of electron 560.0000008 magnetization augmentation part 34.7816049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8663 0.8663 free energy = -0.671210087365E+03 energy without entropy= -0.671210087365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7350626E-04 (-0.3914489E-04) number of electron 560.0000008 magnetization augmentation part 34.7816085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2707 1.2707 1.2707 free energy = -0.671210013858E+03 energy without entropy= -0.671210013858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1820723E-04 (-0.3253435E-04) number of electron 560.0000008 magnetization augmentation part 34.7815894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1873 1.6254 1.0538 0.8829 free energy = -0.671209995651E+03 energy without entropy= -0.671209995651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2023065E-05 (-0.5730470E-05) number of electron 560.0000008 magnetization augmentation part 34.7815894 magnetization free energy = -0.671209993628E+03 energy without entropy= -0.671209993628E+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 -39.0801 2 -39.1763 3 -38.4735 4 -38.9024 5 -38.4979 6 -38.6826 7 -38.8030 8 -38.6414 9 -43.0123 10 -42.7455 11 -43.0335 12 -43.4916 13 -43.6696 14 -43.5733 15 -43.3857 16 -43.4102 17 -98.3893 18 -98.3787 19 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1.25357 0.15359 -0.005909 0.002289 -0.003858 0.05441 14.29272 0.14766 -0.011298 -0.003056 -0.007269 2.21474 1.28181 0.21494 -0.002008 -0.000298 -0.007582 1.25058 15.36591 0.18409 0.001246 0.007068 -0.010972 7.34281 1.91193 4.39772 -0.004994 -0.006765 0.007048 7.52344 14.31112 3.89640 -0.007556 0.024953 0.004592 6.99872 2.92667 3.24182 -0.002086 0.008193 0.009022 7.01572 13.17621 2.90919 0.006772 0.005919 0.007476 5.86585 0.03670 7.40942 0.004890 0.002533 -0.010004 4.32737 15.98097 7.37144 -0.008905 0.002738 -0.007988 ----------------------------------------------------------------------------------- total drift: -0.023898 0.024352 -0.012230 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7779632595 eV energy without entropy= -680.7779632595 energy(sigma->0) = -680.77796326 d Force = 0.1168350E-02[ 0.965E-03, 0.137E-02] d Energy = 0.1190255E-02-0.219E-04 d Force =-0.8071295E+01[-0.806E+01,-0.808E+01] d Ewald =-0.8071295E+01 0.227E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001190 1 .order -0.001168 -0.001371 -0.000965 (g-gl).g = 0.738E-02 g.g = 0.668E-02 gl.gl = 0.613E-02 g(Force) = 0.668E-02 g(Stress)= 0.000E+00 ortho =-0.398E-03 gamma = 1.20367 trial = 0.22121 opt step = 0.74679 (harmonic = 0.74679) maximal distance =0.01080892 next E = -680.779088 (d E = -0.00232) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9141763E-02 (-0.3920123E+00) number of electron 560.0000006 magnetization augmentation part 34.7821720 magnetization free energy = -0.671200853888E+03 energy without entropy= -0.671200853888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8791023E-02 (-0.9913638E-02) number of electron 560.0000006 magnetization augmentation part 34.7827060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8708 0.8708 free energy = -0.671209644910E+03 energy without entropy= -0.671209644910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4326934E-03 (-0.2220618E-03) number of electron 560.0000006 magnetization augmentation part 34.7824286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2701 1.2701 1.2701 free energy = -0.671209212217E+03 energy without entropy= -0.671209212217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1274357E-03 (-0.1861372E-03) number of electron 560.0000006 magnetization augmentation part 34.7822571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1835 1.6115 1.0478 0.8910 free energy = -0.671209084781E+03 energy without entropy= -0.671209084781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2041550E-04 (-0.3237657E-04) number of electron 560.0000006 magnetization augmentation part 34.7822659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 2.4234 1.0199 1.0199 0.8306 free energy = -0.671209064366E+03 energy without entropy= -0.671209064366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1074712E-04 (-0.9270724E-05) number of electron 560.0000006 magnetization augmentation part 34.7822304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2728 2.4573 1.0453 1.0453 0.9080 0.9080 free energy = -0.671209075113E+03 energy without entropy= -0.671209075113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.3075780E-05 (-0.7838245E-06) number of electron 560.0000006 magnetization augmentation part 34.7822304 magnetization free energy = -0.671209078189E+03 energy without entropy= -0.671209078189E+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 -39.0797 2 -39.1804 3 -38.4756 4 -38.9097 5 -38.4959 6 -38.6825 7 -38.8029 8 -38.6432 9 -43.0192 10 -42.7495 11 -43.0171 12 -43.4938 13 -43.6708 14 -43.5774 15 -43.3851 16 -43.4056 17 -98.3914 18 -98.3832 19 -98.3380 20 -98.6909 21 -98.9524 22 -98.3349 23 -97.9842 24 -97.7762 25 -97.5719 26 -96.9994 27 -96.8143 28 -97.5010 29 -96.8632 30 -96.6359 31 -97.6437 32 -97.2121 33 -78.1933 34 -78.0541 35 -77.9154 36 -78.1349 37 -78.2631 38 -77.7908 39 -77.7016 40 -77.9986 41 -77.6935 42 -78.4615 43 -78.1310 44 -78.6375 45 -78.0718 46 -78.1231 47 -77.7202 48 -78.1003 49 -79.5743 50 -79.5822 51 -78.9535 52 -78.6154 53 -78.7475 54 -79.2247 55 -78.8187 56 -78.3662 57 -78.7510 58 -78.9922 59 -79.4998 60 -77.7185 61 -77.4547 62 -78.6335 63 -77.5095 64 -78.4089 65 -78.0309 66 -78.6538 67 -78.1160 68 -77.3904 69 -77.4507 70 -77.9154 71 -77.3731 72 -78.5666 73 -78.0336 74 -77.5323 75 -77.3511 76 -77.8506 77 -78.9985 78 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2.00000 209 -6.1476 2.00000 210 -6.1122 2.00000 211 -6.0805 2.00000 212 -6.0390 2.00000 213 -6.0170 2.00000 214 -5.9905 2.00000 215 -5.9730 2.00000 216 -5.9525 2.00000 217 -5.9117 2.00000 218 -5.8807 2.00000 219 -5.7723 2.00000 220 -5.7487 2.00000 221 -5.7320 2.00000 222 -5.6959 2.00000 223 -5.6764 2.00000 224 -5.6655 2.00000 225 -5.6476 2.00000 226 -5.6231 2.00000 227 -5.6065 2.00000 228 -5.5942 2.00000 229 -5.5474 2.00000 230 -5.5163 2.00000 231 -5.4834 2.00000 232 -5.4703 2.00000 233 -5.4234 2.00000 234 -5.3575 2.00000 235 -5.2893 2.00000 236 -5.2376 2.00000 237 -5.2218 2.00000 238 -5.2144 2.00000 239 -5.1871 2.00000 240 -5.1511 2.00000 241 -5.1317 2.00000 242 -5.0598 2.00000 243 -4.9923 2.00000 244 -4.9541 2.00000 245 -4.9280 2.00000 246 -4.8818 2.00000 247 -4.8490 2.00000 248 -4.7883 2.00000 249 -4.7781 2.00000 250 -4.7627 2.00000 251 -4.7366 2.00000 252 -4.6995 2.00000 253 -4.6719 2.00000 254 -4.6381 2.00000 255 -4.6230 2.00000 256 -4.5895 2.00000 257 -4.5719 2.00000 258 -4.5518 2.00000 259 -4.5386 2.00000 260 -4.5252 2.00000 261 -4.5075 2.00000 262 -4.4768 2.00000 263 -4.4654 2.00000 264 -4.4335 2.00000 265 -4.3896 2.00000 266 -4.3845 2.00000 267 -4.3711 2.00000 268 -4.3489 2.00000 269 -4.3371 2.00000 270 -4.3168 2.00000 271 -4.2337 2.00000 272 -4.2124 2.00000 273 -4.1789 2.00000 274 -4.1176 2.00000 275 -4.0965 2.00000 276 -4.0700 2.00000 277 -4.0353 2.00000 278 -3.8771 2.00000 279 -3.8544 2.00000 280 -3.7422 2.00000 281 0.7345 0.00000 282 1.0760 0.00000 283 1.5727 0.00000 284 1.6444 0.00000 285 1.7599 0.00000 286 1.8969 0.00000 287 2.0499 0.00000 288 2.4369 0.00000 289 2.5015 0.00000 290 2.6228 0.00000 291 2.7838 0.00000 292 2.8320 0.00000 293 2.8700 0.00000 294 2.8962 0.00000 295 2.9631 0.00000 296 3.0063 0.00000 297 3.0395 0.00000 298 3.1023 0.00000 299 3.1720 0.00000 300 3.1903 0.00000 301 3.2172 0.00000 302 3.2439 0.00000 303 3.2623 0.00000 304 3.3377 0.00000 305 3.3853 0.00000 306 3.3914 0.00000 307 3.4158 0.00000 308 3.4816 0.00000 309 3.4929 0.00000 310 3.5420 0.00000 311 3.5957 0.00000 312 3.6108 0.00000 313 3.6293 0.00000 314 3.6404 0.00000 315 3.6788 0.00000 316 3.7089 0.00000 317 3.7575 0.00000 318 3.7780 0.00000 319 3.8258 0.00000 320 3.8511 0.00000 321 3.9143 0.00000 322 3.9415 0.00000 323 3.9903 0.00000 324 4.0217 0.00000 325 4.0434 0.00000 326 4.0664 0.00000 327 4.1105 0.00000 328 4.1389 0.00000 329 4.1629 0.00000 330 4.2117 0.00000 331 4.2424 0.00000 332 4.2647 0.00000 333 4.2727 0.00000 334 4.2983 0.00000 335 4.3206 0.00000 336 4.3524 0.00000 337 4.3869 0.00000 338 4.4070 0.00000 339 4.4282 0.00000 340 4.4362 0.00000 341 4.4666 0.00000 342 4.4830 0.00000 343 4.5000 0.00000 344 4.5326 0.00000 345 4.5578 0.00000 346 4.5694 0.00000 347 4.6029 0.00000 348 4.6251 0.00000 349 4.6359 0.00000 350 4.6713 0.00000 351 4.6800 0.00000 352 4.7066 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9053 2.00000 2 -31.8125 2.00000 3 -31.6365 2.00000 4 -31.5380 2.00000 5 -31.3970 2.00000 6 -31.3797 2.00000 7 -31.2357 2.00000 8 -31.2285 2.00000 9 -27.4017 2.00000 10 -27.0412 2.00000 11 -26.8291 2.00000 12 -26.7215 2.00000 13 -26.6932 2.00000 14 -26.6629 2.00000 15 -26.3077 2.00000 16 -26.1952 2.00000 17 -24.3566 2.00000 18 -24.1387 2.00000 19 -24.1164 2.00000 20 -24.0021 2.00000 21 -23.9348 2.00000 22 -23.8479 2.00000 23 -23.7544 2.00000 24 -23.7349 2.00000 25 -23.6316 2.00000 26 -23.6291 2.00000 27 -23.4548 2.00000 28 -23.4199 2.00000 29 -23.4074 2.00000 30 -23.4018 2.00000 31 -23.3756 2.00000 32 -23.3653 2.00000 33 -23.2148 2.00000 34 -23.1847 2.00000 35 -23.1673 2.00000 36 -23.1638 2.00000 37 -23.0849 2.00000 38 -22.9721 2.00000 39 -22.9470 2.00000 40 -22.9073 2.00000 41 -22.8403 2.00000 42 -22.8313 2.00000 43 -22.6866 2.00000 44 -22.6563 2.00000 45 -22.6050 2.00000 46 -22.5722 2.00000 47 -22.5699 2.00000 48 -22.5614 2.00000 49 -22.5076 2.00000 50 -22.4938 2.00000 51 -22.4790 2.00000 52 -22.4317 2.00000 53 -22.4191 2.00000 54 -22.3716 2.00000 55 -22.3636 2.00000 56 -22.3445 2.00000 57 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-0.008416 -0.000404 0.002557 0.73944 14.34894 3.66963 -0.001136 0.000773 -0.004078 6.25200 7.49906 0.40802 -0.003574 0.010785 0.000989 5.14979 9.06052 1.52476 0.004135 -0.007215 -0.007821 7.76107 7.06015 0.63296 -0.004741 -0.002925 0.002762 5.31415 9.57283 0.06069 -0.012146 -0.012893 -0.002163 0.61599 1.25268 0.15386 -0.001375 0.000419 -0.005176 0.05430 14.29053 0.14634 -0.028794 -0.005567 -0.010167 2.21536 1.28030 0.21055 0.025497 0.017163 0.007035 1.25009 15.36408 0.18533 -0.002169 -0.007072 -0.005336 7.34008 1.91367 4.39891 -0.008986 -0.030538 0.008658 7.52295 14.31150 3.89614 -0.003589 0.004544 -0.001823 6.99579 2.92908 3.24359 -0.008755 0.003100 -0.002497 7.01373 13.17675 2.91023 -0.016155 -0.003295 -0.020368 5.86437 0.03706 7.40843 -0.000417 0.003547 -0.004678 4.32586 15.98317 7.37184 -0.007076 0.002615 -0.003098 ----------------------------------------------------------------------------------- total drift: -0.028152 0.036963 -0.000197 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7788324357 eV energy without entropy= -680.7788324357 energy(sigma->0) = -680.77883244 d Force = 0.8589439E-03[-0.575E-03, 0.229E-02] d Energy = 0.8691762E-03-0.102E-04 d Force =-0.1912225E+02[-0.191E+02,-0.192E+02] d Ewald =-0.1912225E+02-0.698E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6406971E-03 (-0.5908649E-01) number of electron 560.0000006 magnetization augmentation part 34.7828152 magnetization free energy = -0.671208434416E+03 energy without entropy= -0.671208434416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1323624E-02 (-0.1493522E-02) number of electron 560.0000006 magnetization augmentation part 34.7825820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8463 0.8463 free energy = -0.671209758040E+03 energy without entropy= -0.671209758040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6260131E-04 (-0.3430698E-04) number of electron 560.0000006 magnetization augmentation part 34.7827490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 1.0770 1.5349 free energy = -0.671209695438E+03 energy without entropy= -0.671209695438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1305123E-04 (-0.3377212E-04) number of electron 560.0000006 magnetization augmentation part 34.7828924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2161 1.8667 0.8908 0.8908 free energy = -0.671209682387E+03 energy without entropy= -0.671209682387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1501117E-05 (-0.5872483E-05) number of electron 560.0000006 magnetization augmentation part 34.7828924 magnetization free energy = -0.671209680886E+03 energy without entropy= -0.671209680886E+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 -39.0797 2 -39.1811 3 -38.4759 4 -38.9123 5 -38.4968 6 -38.6826 7 -38.8024 8 -38.6422 9 -43.0222 10 -42.7506 11 -43.0121 12 -43.4956 13 -43.6704 14 -43.5779 15 -43.3841 16 -43.4061 17 -98.3918 18 -98.3851 19 -98.3383 20 -98.6900 21 -98.9537 22 -98.3325 23 -97.9826 24 -97.7741 25 -97.5719 26 -96.9992 27 -96.8138 28 -97.5032 29 -96.8655 30 -96.6377 31 -97.6438 32 -97.2126 33 -78.1956 34 -78.0578 35 -77.9144 36 -78.1336 37 -78.2655 38 -77.7941 39 -77.7026 40 -78.0033 41 -77.6938 42 -78.4609 43 -78.1290 44 -78.6377 45 -78.0738 46 -78.1241 47 -77.7201 48 -78.0986 49 -79.5768 50 -79.5802 51 -78.9538 52 -78.6181 53 -78.7496 54 -79.2269 55 -78.8200 56 -78.3690 57 -78.7509 58 -78.9928 59 -79.5000 60 -77.7179 61 -77.4515 62 -78.6346 63 -77.5104 64 -78.4112 65 -78.0293 66 -78.6560 67 -78.1134 68 -77.3854 69 -77.4479 70 -77.9155 71 -77.3779 72 -78.5640 73 -78.0307 74 -77.5320 75 -77.3442 76 -77.8502 77 -78.9971 78 -78.7050 79 -79.3519 80 -79.1065 81 -79.4905 82 -77.8479 83 -78.4328 84 -78.5700 85 -78.6644 86 -78.8753 87 -42.5245 88 -43.2638 89 -42.6838 90 -43.2706 91 -42.3814 92 -42.4489 93 -42.2800 94 -41.5214 95 -41.9300 96 -41.9253 97 -42.0999 98 -43.1409 99 -42.0915 100 -42.0065 101 -41.9013 102 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-4.1799 2.00000 274 -4.1184 2.00000 275 -4.0963 2.00000 276 -4.0683 2.00000 277 -4.0337 2.00000 278 -3.8744 2.00000 279 -3.8522 2.00000 280 -3.7398 2.00000 281 0.7345 0.00000 282 1.0758 0.00000 283 1.5723 0.00000 284 1.6447 0.00000 285 1.7591 0.00000 286 1.8975 0.00000 287 2.0504 0.00000 288 2.4368 0.00000 289 2.5019 0.00000 290 2.6233 0.00000 291 2.7860 0.00000 292 2.8308 0.00000 293 2.8699 0.00000 294 2.9004 0.00000 295 2.9645 0.00000 296 3.0054 0.00000 297 3.0399 0.00000 298 3.1030 0.00000 299 3.1730 0.00000 300 3.1891 0.00000 301 3.2173 0.00000 302 3.2442 0.00000 303 3.2618 0.00000 304 3.3366 0.00000 305 3.3870 0.00000 306 3.3930 0.00000 307 3.4174 0.00000 308 3.4849 0.00000 309 3.4930 0.00000 310 3.5438 0.00000 311 3.6000 0.00000 312 3.6100 0.00000 313 3.6308 0.00000 314 3.6395 0.00000 315 3.6788 0.00000 316 3.7083 0.00000 317 3.7579 0.00000 318 3.7779 0.00000 319 3.8256 0.00000 320 3.8516 0.00000 321 3.9151 0.00000 322 3.9416 0.00000 323 3.9908 0.00000 324 4.0228 0.00000 325 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0.495E+01 0.163E+01 0.523E+01 0.396E-03 0.109E-03 0.558E-03 -.591E+02 0.102E+02 -.380E+02 0.657E+02 -.115E+02 0.336E+02 -.656E+01 0.131E+01 0.438E+01 -.106E-03 0.386E-03 0.920E-04 0.531E+02 0.162E+02 -.255E+02 -.591E+02 -.183E+02 0.209E+02 0.603E+01 0.214E+01 0.463E+01 0.435E-03 0.446E-03 0.224E-03 ----------------------------------------------------------------------------------------------- 0.483E+02 -.780E+01 0.147E+02 0.142E-13 -.309E-12 0.102E-11 -.484E+02 0.783E+01 -.148E+02 -.431E-02 0.904E-02 0.980E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23100 8.23670 3.90145 0.005333 -0.000288 -0.000036 5.36237 7.90235 6.44422 0.003808 -0.000682 -0.006556 5.59938 13.13386 6.00346 0.001277 0.003545 0.004643 5.75964 2.87551 6.66944 -0.001420 -0.006677 0.005279 0.06340 0.07009 6.19641 -0.003044 0.012250 0.003995 3.74514 0.25711 3.61768 -0.005531 0.012494 0.006773 2.88067 4.82070 4.23085 -0.000752 -0.001976 -0.005265 2.74514 10.87781 4.46765 -0.006105 -0.008310 0.005994 8.96066 12.21715 4.74280 -0.001054 -0.005090 -0.000835 8.85220 4.03622 5.10662 0.002922 0.000811 -0.012634 1.82544 13.16109 1.64365 0.019581 0.014277 -0.007209 1.77483 2.89143 8.53596 -0.012941 -0.014130 -0.007481 1.68028 7.58799 1.54415 -0.005333 -0.009933 0.011440 2.22330 8.10666 8.08425 0.010894 0.039566 -0.014530 6.55178 4.98363 1.37055 0.006472 0.007288 0.003006 5.76325 12.84543 9.47042 0.017893 0.020764 0.006711 8.51047 13.44950 7.87588 -0.039907 0.029953 0.000857 8.76995 2.64661 8.19127 0.056333 -0.051776 -0.022632 4.17816 10.48948 8.16178 -0.013970 -0.014087 -0.000766 3.77615 5.36550 8.09185 0.056125 -0.023008 0.024348 9.52206 5.57229 2.17750 0.014600 0.030335 -0.014447 0.18747 10.43038 2.01246 -0.053092 0.021882 0.024017 4.71988 3.06618 1.57000 -0.029264 0.000665 -0.004551 4.34379 13.05991 2.35359 0.012747 0.004139 -0.068490 2.02268 7.96547 5.71926 0.003676 -0.000162 0.001246 8.30100 8.70098 6.97130 -0.004181 0.002089 0.010239 2.81214 14.55447 6.28863 -0.000741 0.000666 -0.011761 2.71263 2.13833 6.39886 0.007732 -0.003708 0.001942 6.59762 0.05879 5.16196 -0.005812 -0.001875 0.004256 0.53061 0.10211 3.12907 -0.005218 -0.003740 -0.010421 5.88809 6.01349 3.48798 0.000128 0.000514 0.003652 5.34291 9.46682 3.57912 0.003348 -0.005048 -0.003845 4.23626 11.87420 8.75211 0.006769 -0.042839 -0.014021 4.71547 4.64496 8.96151 -0.072667 0.041551 -0.041630 8.93773 12.10760 8.35757 0.021945 -0.003690 -0.003351 9.46092 3.91531 8.66549 0.007270 0.054848 0.005286 7.04382 13.64419 8.23435 0.030616 -0.009215 -0.016010 7.47662 2.43790 8.81393 -0.019572 -0.002672 -0.001843 9.28417 14.54341 8.45924 -0.005161 -0.029701 -0.019837 0.18635 1.57988 8.49960 -0.030952 0.021870 -0.012564 5.23770 9.63482 8.74758 -0.008483 0.032939 0.017465 3.65658 6.81429 8.48502 0.004187 -0.059788 0.006317 2.82705 9.91094 8.49433 -0.011093 -0.019460 0.023621 2.38462 4.77009 8.27304 0.060014 0.040572 0.002702 8.59035 13.50003 6.37223 0.008398 0.012302 0.038437 8.63017 2.71081 6.69070 -0.009501 -0.003672 0.043987 4.33290 10.58069 6.69451 0.012579 0.018600 -0.039658 4.18463 5.29315 6.67025 -0.012092 0.003528 0.018390 0.58249 7.24367 8.81075 -0.018317 -0.021170 0.010918 2.89901 7.24086 22.96295 0.033817 0.015532 -0.000092 7.32354 11.05744 5.31933 -0.006832 -0.007692 0.005352 7.41760 5.21286 5.93176 0.002253 0.001690 0.004828 2.26924 15.22071 9.25255 0.025857 0.012115 0.001876 2.83743 1.71739 9.74429 0.004506 -0.026224 -0.000201 6.90422 11.30072 10.03321 -0.025332 -0.009896 0.009117 7.23837 5.68091 8.47569 0.001070 0.002874 -0.001974 0.53309 11.15086 6.14635 -0.000114 -0.013042 -0.006988 0.74512 5.13955 6.07626 -0.006953 0.010445 -0.000727 3.25166 7.39195 2.80219 0.016734 -0.012407 0.004089 4.55533 4.49201 1.04948 0.007533 0.085286 -0.011766 3.45426 11.91440 1.89772 0.015873 -0.004439 0.026240 8.58252 4.69652 1.44650 -0.036853 -0.033424 -0.019076 8.59298 9.81056 1.46598 0.035450 0.028738 -0.019683 1.34788 5.30934 1.88582 0.026802 -0.013435 -0.001058 0.53489 11.70148 1.32068 -0.030141 -0.090572 0.021869 9.31892 7.01586 1.71316 0.005587 0.024988 -0.003634 1.37576 9.48999 1.93972 0.029289 -0.026094 -0.035931 4.18966 2.06673 0.66101 -0.025522 -0.075621 -0.070305 3.56083 14.27638 1.87379 0.006817 -0.007469 0.006278 6.27292 2.98027 1.66689 0.037155 -0.003612 0.009495 5.69747 12.99571 1.79129 -0.058685 0.011791 0.043129 9.23414 5.52317 3.63447 -0.006731 -0.011575 0.033425 0.01054 10.71983 3.48603 -0.006397 0.035214 0.009910 4.18057 2.92942 2.93909 -0.009297 0.016849 0.028273 4.36334 13.08306 3.83515 0.010896 -0.018104 0.021795 8.33042 1.42944 0.19544 0.025800 -0.026526 -0.070408 4.81499 14.51604 9.95412 -0.014687 0.045170 -0.029399 0.74314 2.89346 4.27245 0.033883 -0.021861 0.028148 1.07552 13.40249 3.89108 -0.022801 0.012229 -0.036343 6.87109 6.71790 0.37504 0.016518 0.001432 0.000029 5.10083 8.76759 0.56785 0.003553 0.013847 0.009409 1.44074 0.80314 22.84945 -0.016602 -0.018261 0.001749 1.00607 14.36761 0.31669 0.013997 -0.000333 0.020262 7.42390 2.86803 4.14176 -0.001653 0.038480 0.009168 7.69556 13.38505 3.61504 0.015638 0.012743 0.016049 5.06722 0.20816 7.96259 0.002715 -0.009386 -0.002872 9.34460 7.53576 8.35521 -0.010659 0.019064 -0.004106 0.55977 6.27184 8.90593 0.008466 -0.018383 0.009033 3.71540 7.81021 0.07460 -0.027532 -0.021096 -0.004612 3.20431 6.31121 22.92958 0.005496 -0.019105 0.009982 6.65644 10.65787 4.70229 -0.001370 0.000181 0.001446 6.69737 5.51511 5.33625 -0.003079 -0.005952 0.003635 7.53296 10.36149 6.00060 -0.004447 0.001756 -0.004275 7.28703 5.46788 6.90836 0.006590 0.011215 0.004350 2.45324 14.99500 8.29578 -0.004688 -0.006391 -0.004229 2.60611 0.73819 9.58770 -0.005258 0.007698 -0.001497 1.31535 14.97767 9.32948 -0.025702 -0.009732 -0.003108 3.80754 1.78289 9.77514 0.015911 0.005328 -0.005413 7.76193 11.38547 9.53553 0.022684 0.000465 -0.009420 7.96268 5.08979 8.78662 0.000960 -0.004537 -0.000688 6.43066 10.49939 9.65906 0.013383 -0.003861 -0.003211 6.39974 5.30596 8.84607 -0.000221 -0.003531 0.004084 0.26845 10.20149 6.18086 0.005521 0.014863 0.003264 0.86346 6.09929 5.88654 0.000208 -0.005382 0.002075 0.29598 11.47626 7.06103 0.000758 0.007425 0.001508 1.23514 4.97988 6.91889 0.003617 -0.010092 0.017214 3.70354 8.17386 3.21804 0.001298 0.016609 0.012144 4.01589 6.77864 2.66484 -0.023612 0.001267 -0.001269 7.66581 1.86911 0.76690 -0.037590 0.023744 0.027228 7.88018 1.30973 22.34252 0.020557 0.016349 0.037171 5.03816 15.22993 9.26931 -0.004464 -0.033760 0.031254 3.82153 14.52426 9.94934 0.024870 -0.000547 0.002706 1.38622 2.58135 4.96681 -0.040752 0.016653 -0.034657 1.77617 13.61613 4.56973 0.027520 0.002808 0.007182 0.55695 2.08005 3.72854 -0.006553 0.007413 0.007243 0.73927 14.34948 3.66846 -0.001801 0.000016 -0.003147 6.25175 7.49935 0.40830 -0.001612 0.011668 0.000881 5.14939 9.06056 1.52472 0.004216 -0.008125 -0.009912 7.76124 7.06112 0.63392 -0.009042 -0.003504 0.001202 5.31298 9.57271 0.06044 -0.012561 -0.014617 -0.001662 0.61624 1.25235 0.15393 -0.001858 0.000305 -0.005278 0.05408 14.28967 0.14578 -0.018097 -0.005476 -0.007894 2.21575 1.27983 0.20892 0.024286 0.016226 0.007192 1.24989 15.36334 0.18577 -0.002428 -0.010453 -0.002924 7.33899 1.91414 4.39941 -0.009152 -0.022682 0.005337 7.52275 14.31167 3.89603 -0.001897 -0.003193 -0.003771 6.99462 2.93002 3.24424 -0.010760 0.002212 -0.006768 7.01287 13.17694 2.91050 -0.015306 -0.004196 -0.020380 5.86380 0.03722 7.40803 -0.002465 0.004163 -0.002922 4.32524 15.98402 7.37197 -0.005020 0.002982 -0.000173 ----------------------------------------------------------------------------------- total drift: -0.019625 0.039942 -0.009232 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7798771358 eV energy without entropy= -680.7798771358 energy(sigma->0) = -680.77987714 d Force = 0.1024709E-02[ 0.906E-03, 0.114E-02] d Energy = 0.1044700E-02-0.200E-04 d Force =-0.7247394E+01[-0.724E+01,-0.725E+01] d Ewald =-0.7247392E+01-0.169E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001045 1 .order -0.001025 -0.001143 -0.000906 (g-gl).g = 0.106E-01 g.g = 0.109E-01 gl.gl = 0.668E-02 g(Force) = 0.109E-01 g(Stress)= 0.000E+00 ortho =-0.109E-02 gamma = 1.59117 trial = 0.12551 opt step = 0.50203 (harmonic = 0.60438) maximal distance =0.01141860 next E = -680.781586 (d E = -0.00275) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1107462E-01 (-0.5302697E+00) number of electron 560.0000003 magnetization augmentation part 34.7846849 magnetization free energy = -0.671198607772E+03 energy without entropy= -0.671198607772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1187421E-01 (-0.1342348E-01) number of electron 560.0000003 magnetization augmentation part 34.7844595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8508 0.8508 free energy = -0.671210481983E+03 energy without entropy= -0.671210481983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5835170E-03 (-0.3105826E-03) number of electron 560.0000003 magnetization augmentation part 34.7845379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3029 1.0767 1.5291 free energy = -0.671209898466E+03 energy without entropy= -0.671209898466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1730095E-03 (-0.3049078E-03) number of electron 560.0000003 magnetization augmentation part 34.7846644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2148 1.8576 0.8933 0.8933 free energy = -0.671209725457E+03 energy without entropy= -0.671209725457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3702055E-04 (-0.5276116E-04) number of electron 560.0000003 magnetization augmentation part 34.7846417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3032 2.3867 0.9840 0.9840 0.8583 free energy = -0.671209688436E+03 energy without entropy= -0.671209688436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7402479E-05 (-0.1639197E-04) number of electron 560.0000003 magnetization augmentation part 34.7845376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 2.4343 1.0052 1.0052 0.9732 0.9732 free energy = -0.671209695838E+03 energy without entropy= -0.671209695838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.3770750E-05 (-0.1156082E-05) number of electron 560.0000003 magnetization augmentation part 34.7845376 magnetization free energy = -0.671209699609E+03 energy without entropy= -0.671209699609E+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 -39.0794 2 -39.1806 3 -38.4758 4 -38.9184 5 -38.4994 6 -38.6832 7 -38.8001 8 -38.6376 9 -43.0313 10 -42.7527 11 -42.9970 12 -43.4991 13 -43.6696 14 -43.5764 15 -43.3819 16 -43.4081 17 -98.3940 18 -98.3893 19 -98.3374 20 -98.6860 21 -98.9570 22 -98.3266 23 -97.9787 24 -97.7687 25 -97.5696 26 -96.9970 27 -96.8120 28 -97.5092 29 -96.8724 30 -96.6434 31 -97.6439 32 -97.2138 33 -78.2013 34 -78.0646 35 -77.9095 36 -78.1302 37 -78.2705 38 -77.8012 39 -77.7067 40 -78.0159 41 -77.6944 42 -78.4568 43 -78.1200 44 -78.6330 45 -78.0824 46 -78.1236 47 -77.7185 48 -78.0946 49 -79.5823 50 -79.5728 51 -78.9550 52 -78.6229 53 -78.7558 54 -79.2315 55 -78.8207 56 -78.3757 57 -78.7519 58 -78.9931 59 -79.4996 60 -77.7232 61 -77.4431 62 -78.6380 63 -77.5150 64 -78.4190 65 -78.0208 66 -78.6615 67 -78.1069 68 -77.3750 69 -77.4405 70 -77.9133 71 -77.3867 72 -78.5570 73 -78.0229 74 -77.5236 75 -77.3291 76 -77.8503 77 -78.9930 78 -78.7050 79 -79.3690 80 -79.1049 81 -79.4894 82 -77.8453 83 -78.4259 84 -78.5783 85 -78.6707 86 -78.8877 87 -42.5282 88 -43.2721 89 -42.6787 90 -43.2535 91 -42.3814 92 -42.4605 93 -42.2796 94 -41.5307 95 -41.9374 96 -41.9218 97 -42.0859 98 -43.1406 99 -42.0903 100 -42.0194 101 -41.9096 102 -41.7721 103 -42.3835 104 -42.5831 105 -41.8591 106 -42.4818 107 -42.7318 108 -43.0037 109 -41.4787 110 -42.0014 111 -41.9395 112 -42.3504 113 -42.2068 114 -42.6065 115 -41.9414 116 -41.9846 117 -42.3051 118 -42.4277 119 -42.5545 120 -43.2689 121 -41.2389 122 -42.5149 123 -41.5247 124 -40.7649 125 -41.9952 126 -42.2548 127 -41.8037 128 -41.6158 129 -42.4311 130 -42.3578 E-fermi : -3.4820 XC(G=0): -4.1632 alpha+bet : -3.3226 Fermi energy: -3.4819932336 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9056 2.00000 2 -31.8122 2.00000 3 -31.6454 2.00000 4 -31.5354 2.00000 5 -31.3978 2.00000 6 -31.3744 2.00000 7 -31.2394 2.00000 8 -31.2288 2.00000 9 -27.3958 2.00000 10 -27.0661 2.00000 11 -26.8380 2.00000 12 -26.7375 2.00000 13 -26.6905 2.00000 14 -26.6682 2.00000 15 -26.3030 2.00000 16 -26.1919 2.00000 17 -24.3488 2.00000 18 -24.1495 2.00000 19 -24.1172 2.00000 20 -23.9958 2.00000 21 -23.9338 2.00000 22 -23.8645 2.00000 23 -23.7523 2.00000 24 -23.7345 2.00000 25 -23.6312 2.00000 26 -23.6258 2.00000 27 -23.4570 2.00000 28 -23.4370 2.00000 29 -23.4133 2.00000 30 -23.4100 2.00000 31 -23.3733 2.00000 32 -23.3691 2.00000 33 -23.2221 2.00000 34 -23.1714 2.00000 35 -23.1675 2.00000 36 -23.1664 2.00000 37 -23.0710 2.00000 38 -22.9912 2.00000 39 -22.9398 2.00000 40 -22.9168 2.00000 41 -22.8650 2.00000 42 -22.8371 2.00000 43 -22.7108 2.00000 44 -22.6567 2.00000 45 -22.6004 2.00000 46 -22.5855 2.00000 47 -22.5647 2.00000 48 -22.5602 2.00000 49 -22.5105 2.00000 50 -22.5059 2.00000 51 -22.4724 2.00000 52 -22.4444 2.00000 53 -22.4111 2.00000 54 -22.3888 2.00000 55 -22.3682 2.00000 56 -22.3458 2.00000 57 -22.2693 2.00000 58 -22.2258 2.00000 59 -22.1642 2.00000 60 -21.9688 2.00000 61 -21.8617 2.00000 62 -21.6986 2.00000 63 -17.3468 2.00000 64 -17.2088 2.00000 65 -17.1964 2.00000 66 -16.8907 2.00000 67 -16.6713 2.00000 68 -16.4617 2.00000 69 -16.4215 2.00000 70 -16.3181 2.00000 71 -15.4746 2.00000 72 -15.4022 2.00000 73 -15.3531 2.00000 74 -15.3460 2.00000 75 -15.3171 2.00000 76 -15.2539 2.00000 77 -15.1640 2.00000 78 -15.1588 2.00000 79 -15.1510 2.00000 80 -15.1170 2.00000 81 -15.0630 2.00000 82 -15.0255 2.00000 83 -14.9613 2.00000 84 -14.9190 2.00000 85 -14.9119 2.00000 86 -14.8885 2.00000 87 -14.8733 2.00000 88 -14.8466 2.00000 89 -14.8355 2.00000 90 -14.7943 2.00000 91 -14.7647 2.00000 92 -14.7463 2.00000 93 -14.7235 2.00000 94 -14.6963 2.00000 95 -13.0524 2.00000 96 -12.9856 2.00000 97 -12.6858 2.00000 98 -12.6257 2.00000 99 -12.5494 2.00000 100 -12.4208 2.00000 101 -12.1470 2.00000 102 -12.0559 2.00000 103 -12.0258 2.00000 104 -11.7839 2.00000 105 -11.7704 2.00000 106 -11.7542 2.00000 107 -11.7323 2.00000 108 -11.6572 2.00000 109 -11.6024 2.00000 110 -11.5718 2.00000 111 -11.4468 2.00000 112 -11.4142 2.00000 113 -11.3816 2.00000 114 -11.2920 2.00000 115 -11.2107 2.00000 116 -11.1033 2.00000 117 -11.0805 2.00000 118 -11.0748 2.00000 119 -10.9960 2.00000 120 -10.9590 2.00000 121 -10.9233 2.00000 122 -10.8207 2.00000 123 -10.7730 2.00000 124 -10.6699 2.00000 125 -10.5116 2.00000 126 -10.4824 2.00000 127 -10.3508 2.00000 128 -10.3213 2.00000 129 -10.2810 2.00000 130 -10.2296 2.00000 131 -10.1497 2.00000 132 -10.1054 2.00000 133 -10.0986 2.00000 134 -10.0430 2.00000 135 -9.9843 2.00000 136 -9.8946 2.00000 137 -9.8209 2.00000 138 -9.7521 2.00000 139 -9.6470 2.00000 140 -9.5718 2.00000 141 -9.5139 2.00000 142 -9.4178 2.00000 143 -9.4045 2.00000 144 -9.3921 2.00000 145 -9.3405 2.00000 146 -9.3167 2.00000 147 -9.2625 2.00000 148 -9.2345 2.00000 149 -9.1647 2.00000 150 -9.1381 2.00000 151 -9.1065 2.00000 152 -9.0595 2.00000 153 -9.0132 2.00000 154 -8.9733 2.00000 155 -8.9188 2.00000 156 -8.8321 2.00000 157 -8.7605 2.00000 158 -8.5651 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0.104E+02 -.848E+02 0.401E+02 -.118E+02 0.924E+02 -.378E+02 0.131E+01 -.759E+01 -.234E+01 -.553E-04 0.196E-03 0.274E-03 0.190E+02 0.162E+02 0.110E+03 -.223E+02 -.157E+02 -.117E+03 0.324E+01 -.543E+00 0.678E+01 -.126E-04 -.158E-03 0.757E-03 0.257E+02 0.197E+01 0.131E+03 -.307E+02 -.358E+01 -.136E+03 0.496E+01 0.162E+01 0.522E+01 0.191E-03 0.260E-03 0.241E-03 -.590E+02 0.102E+02 -.379E+02 0.655E+02 -.115E+02 0.334E+02 -.654E+01 0.131E+01 0.439E+01 0.202E-03 0.320E-03 -.785E-04 0.531E+02 0.160E+02 -.255E+02 -.591E+02 -.181E+02 0.209E+02 0.603E+01 0.212E+01 0.463E+01 0.204E-03 0.410E-03 0.152E-03 ----------------------------------------------------------------------------------------------- 0.483E+02 -.847E+01 0.152E+02 0.398E-12 0.391E-13 0.362E-11 -.483E+02 0.851E+01 -.154E+02 -.121E-02 0.278E-03 0.118E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23187 8.23422 3.90420 0.006056 0.001428 0.000582 5.36419 7.90312 6.44333 0.001374 0.000179 -0.005848 5.59761 13.13494 6.00532 0.000034 0.000932 0.001288 5.76053 2.87663 6.67360 -0.001159 -0.005909 0.006267 0.06243 0.07164 6.19602 -0.002295 0.012015 0.003822 3.74337 0.26048 3.61995 -0.006610 0.010391 0.004990 2.88020 4.81860 4.23028 0.001759 -0.002556 -0.002616 2.74565 10.87388 4.46584 -0.006577 -0.008535 0.007497 8.95911 12.21780 4.74308 0.007153 -0.020163 -0.008497 8.85033 4.03704 5.10776 0.009554 0.003022 -0.015237 1.81959 13.16074 1.65222 0.030370 0.010524 -0.012272 1.77737 2.89111 8.53539 -0.021055 0.006510 -0.016719 1.68087 7.58639 1.54644 0.001993 -0.000076 0.007086 2.22347 8.10534 8.08484 0.031499 0.056241 -0.019459 6.55182 4.98563 1.37019 0.002124 0.001261 0.002619 5.76473 12.84427 9.46960 0.029396 0.027518 0.009154 8.51133 13.45113 7.87419 -0.022512 -0.009186 0.022280 8.77147 2.64673 8.19261 0.054051 0.017287 -0.051520 4.17940 10.48943 8.16178 -0.049126 -0.045960 -0.012351 3.77804 5.36589 8.09032 0.002741 0.017075 -0.033117 9.52207 5.57163 2.17765 -0.023819 0.019867 0.048005 0.18598 10.42800 2.01317 0.012401 0.051190 0.060220 4.71899 3.06842 1.56403 -0.058903 -0.052175 -0.006935 4.34143 13.06018 2.35525 -0.080512 0.003564 0.032405 2.02118 7.96581 5.71955 0.004613 -0.001857 0.001880 8.30199 8.70381 6.97399 -0.005281 0.000804 0.012915 2.80931 14.55510 6.28627 0.000061 0.002675 -0.009928 2.71344 2.13968 6.39685 0.009454 -0.005272 0.004942 6.59599 0.05954 5.16404 -0.005482 -0.000946 0.004976 0.52573 0.10268 3.12996 -0.005704 -0.005517 -0.008880 5.88709 6.01079 3.48876 0.002005 0.001329 0.005218 5.34526 9.46589 3.57905 0.001873 -0.006853 -0.005979 4.23822 11.87406 8.75212 0.000374 -0.048136 -0.021965 4.71584 4.64645 8.95817 0.017782 -0.023658 0.032499 8.94002 12.11003 8.35680 0.024158 -0.016718 -0.010589 9.46424 3.91540 8.66610 -0.003613 0.043776 0.005734 7.04576 13.64407 8.23323 -0.013006 -0.001093 -0.007367 7.47902 2.43891 8.81693 -0.028680 -0.007056 0.002197 9.28433 14.54452 8.45777 0.014648 0.006364 -0.012325 0.18749 1.58086 8.49819 -0.003608 -0.024615 0.000379 5.23814 9.63389 8.74735 -0.000102 0.037896 0.017709 3.65840 6.81351 8.48347 -0.002424 -0.005365 0.019132 2.82790 9.91067 8.49455 -0.001703 -0.014748 0.023885 2.38745 4.77101 8.27259 0.020420 0.014245 -0.008298 8.59096 13.50112 6.37113 0.011664 0.016902 0.014883 8.62960 2.71279 6.69177 -0.014012 -0.014351 0.060725 4.33265 10.57976 6.69416 0.021286 0.027194 -0.030544 4.18630 5.29481 6.66896 -0.009928 -0.008332 -0.004236 0.58406 7.24386 8.81140 -0.035493 -0.014730 0.010919 2.89955 7.23511 22.96586 0.049692 -0.006742 0.000882 7.32312 11.05862 5.32158 -0.011151 -0.007513 0.001334 7.41813 5.21664 5.93408 0.023745 -0.011815 -0.009402 2.27108 15.22021 9.25115 -0.052343 -0.002761 0.018100 2.83882 1.71684 9.74194 0.032731 -0.059615 0.002512 6.90644 11.29933 10.03055 -0.013751 0.017226 0.018794 7.24124 5.68069 8.47763 -0.025833 0.023321 -0.003528 0.53560 11.15202 6.14528 -0.003105 0.036301 0.004077 0.74606 5.13916 6.07517 -0.005466 0.008895 0.006338 3.25284 7.39070 2.80359 0.006185 0.029073 0.021725 4.55583 4.49451 1.04521 0.006502 0.104566 -0.015049 3.45151 11.91576 1.89803 0.020967 -0.015907 0.019061 8.58122 4.69643 1.44679 -0.014509 -0.019452 -0.010249 8.59284 9.80745 1.46901 -0.034448 -0.004860 -0.065930 1.34754 5.30649 1.88816 0.029847 -0.006031 -0.014649 0.53304 11.69866 1.32070 -0.032801 -0.091083 0.016475 9.32004 7.01578 1.71360 0.008824 0.002393 -0.001689 1.37489 9.48819 1.94234 0.035941 -0.032180 -0.045733 4.19047 2.06985 0.65238 -0.011137 -0.052451 -0.062171 3.55675 14.27709 1.88088 0.009370 0.004094 -0.001832 6.27120 2.98169 1.66492 0.048329 0.000414 0.013663 5.69329 12.99850 1.79304 0.018161 0.008019 0.010324 9.23343 5.52293 3.63598 -0.002217 -0.004494 -0.026809 0.00921 10.71794 3.48632 -0.011289 0.057194 0.039824 4.17479 2.92895 2.93110 -0.000363 0.024248 0.031397 4.36114 13.07858 3.83844 0.018066 -0.018362 -0.034800 8.33179 1.42938 0.19381 0.019818 -0.005011 -0.012814 4.81543 14.51377 9.95361 -0.012771 0.099004 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-0.000620 0.031597 0.021344 0.73877 14.35111 3.66495 -0.002752 -0.003436 -0.000644 6.25103 7.50022 0.40912 0.004162 0.014533 0.000266 5.14818 9.06068 1.52460 0.004345 -0.011218 -0.016833 7.76174 7.06403 0.63679 -0.021325 -0.005173 -0.003545 5.30949 9.57233 0.05970 -0.015514 -0.021763 0.000929 0.61697 1.25135 0.15415 -0.003235 -0.000209 -0.006304 0.05343 14.28707 0.14409 0.016104 -0.005050 -0.000565 2.21692 1.27841 0.20404 0.019958 0.012926 0.006369 1.24930 15.36113 0.18709 -0.003100 -0.020566 0.004725 7.33572 1.91557 4.40093 -0.009826 0.001395 -0.004436 7.52213 14.31218 3.89570 0.003110 -0.025784 -0.009544 6.99112 2.93282 3.24622 -0.017174 -0.000116 -0.019544 7.01031 13.17750 2.91131 -0.013284 -0.007071 -0.021101 5.86210 0.03770 7.40681 -0.009113 0.006386 0.002719 4.32339 15.98656 7.37236 0.001805 0.004497 0.008781 ----------------------------------------------------------------------------------- total drift: -0.005885 0.033970 0.006020 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7812544284 eV energy without entropy= -680.7812544284 energy(sigma->0) = -680.78125443 d Force = 0.1340460E-02[-0.370E-04, 0.272E-02] d Energy = 0.1377293E-02-0.368E-04 d Force =-0.2167094E+02[-0.216E+02,-0.217E+02] d Ewald =-0.2167091E+02-0.249E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4270147E-03 (-0.6484649E-01) number of electron 560.0000002 magnetization augmentation part 34.7845829 magnetization free energy = -0.671209268824E+03 energy without entropy= -0.671209268824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1470419E-02 (-0.1712010E-02) number of electron 560.0000002 magnetization augmentation part 34.7850368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8615 0.8615 free energy = -0.671210739243E+03 energy without entropy= -0.671210739243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8632874E-04 (-0.4459223E-04) number of electron 560.0000002 magnetization augmentation part 34.7848946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 1.0410 1.6071 free energy = -0.671210652914E+03 energy without entropy= -0.671210652914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1659773E-04 (-0.4474140E-04) number of electron 560.0000002 magnetization augmentation part 34.7848064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2351 1.9312 0.8871 0.8871 free energy = -0.671210636316E+03 energy without entropy= -0.671210636316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4733272E-05 (-0.7787928E-05) number of electron 560.0000002 magnetization augmentation part 34.7848064 magnetization free energy = -0.671210631583E+03 energy without entropy= -0.671210631583E+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 -39.0803 2 -39.1816 3 -38.4766 4 -38.9199 5 -38.5008 6 -38.6855 7 -38.8007 8 -38.6377 9 -43.0347 10 -42.7570 11 -42.9977 12 -43.5028 13 -43.6672 14 -43.5780 15 -43.3780 16 -43.4117 17 -98.3947 18 -98.3912 19 -98.3382 20 -98.6846 21 -98.9582 22 -98.3256 23 -97.9823 24 -97.7680 25 -97.5709 26 -96.9974 27 -96.8123 28 -97.5116 29 -96.8740 30 -96.6444 31 -97.6438 32 -97.2125 33 -78.2008 34 -78.0625 35 -77.9094 36 -78.1306 37 -78.2765 38 -77.7948 39 -77.7058 40 -78.0218 41 -77.6942 42 -78.4567 43 -78.1248 44 -78.6330 45 -78.0822 46 -78.1321 47 -77.7176 48 -78.0962 49 -79.5816 50 -79.5707 51 -78.9557 52 -78.6245 53 -78.7557 54 -79.2342 55 -78.8209 56 -78.3767 57 -78.7524 58 -78.9949 59 -79.4988 60 -77.7191 61 -77.4450 62 -78.6355 63 -77.5079 64 -78.4166 65 -78.0268 66 -78.6633 67 -78.1009 68 -77.3796 69 -77.4432 70 -77.9124 71 -77.3830 72 -78.5618 73 -78.0272 74 -77.5313 75 -77.3270 76 -77.8488 77 -78.9984 78 -78.7099 79 -79.3748 80 -79.1039 81 -79.4871 82 -77.8433 83 -78.4253 84 -78.5809 85 -78.6715 86 -78.8866 87 -42.5280 88 -43.2706 89 -42.6845 90 -43.2493 91 -42.3829 92 -42.4602 93 -42.2810 94 -41.5298 95 -41.9342 96 -41.9275 97 -42.0899 98 -43.1446 99 -42.0856 100 -42.0160 101 -41.9082 102 -41.7745 103 -42.3820 104 -42.5855 105 -41.8604 106 -42.4811 107 -42.7334 108 -43.0019 109 -41.4699 110 -42.0039 111 -41.9580 112 -42.3582 113 -42.2205 114 -42.6081 115 -41.9491 116 -41.9893 117 -42.3016 118 -42.4298 119 -42.5571 120 -43.2708 121 -41.2371 122 -42.5155 123 -41.5185 124 -40.7658 125 -41.9948 126 -42.2619 127 -41.8012 128 -41.6097 129 -42.4323 130 -42.3600 E-fermi : -3.4838 XC(G=0): -4.1666 alpha+bet : -3.3226 Fermi energy: -3.4838182978 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9065 2.00000 2 -31.8130 2.00000 3 -31.6469 2.00000 4 -31.5361 2.00000 5 -31.4000 2.00000 6 -31.3746 2.00000 7 -31.2409 2.00000 8 -31.2296 2.00000 9 -27.3928 2.00000 10 -27.0715 2.00000 11 -26.8402 2.00000 12 -26.7408 2.00000 13 -26.6914 2.00000 14 -26.6682 2.00000 15 -26.2956 2.00000 16 -26.1940 2.00000 17 -24.3490 2.00000 18 -24.1482 2.00000 19 -24.1169 2.00000 20 -23.9960 2.00000 21 -23.9389 2.00000 22 -23.8695 2.00000 23 -23.7585 2.00000 24 -23.7360 2.00000 25 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XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102450.31135101452.32652************ 690.56835 -51.74568 593.02791 Hartree111466.12103110673.24268************ 431.82005 -39.89013 297.35730 E(xc) -2505.95035 -2506.61259 -2507.57575 0.77851 0.46881 2.02853 Local ************************207637.88554 -1089.87678 107.96365 -811.16835 n-local -668.77290 -677.69705 -681.44920 5.73763 -1.07774 0.86006 augment 153.99263 156.85757 165.08491 -1.83690 -0.69061 -4.71170 Kinetic 10166.31701 10221.01159 10313.62676 -39.74788 -15.09749 -77.63871 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.16903 -10.80473 -8.18015 0.25751 0.25266 0.51216 ------------------------------------------------------------------------------------- Total -5.10869 -2.69266 -2.62091 -2.29949 0.18346 0.26720 in kB -2.30841 -1.21670 -1.18428 -1.03904 0.08290 0.12074 external pressure = -1.57 kB Pullay stress = 0.00 kB VOLUME 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-.136E+03 0.495E+01 0.162E+01 0.521E+01 0.438E-03 0.243E-03 0.506E-03 -.590E+02 0.101E+02 -.378E+02 0.655E+02 -.114E+02 0.334E+02 -.654E+01 0.131E+01 0.440E+01 0.272E-04 -.521E-04 -.117E-03 0.532E+02 0.160E+02 -.255E+02 -.592E+02 -.181E+02 0.209E+02 0.604E+01 0.211E+01 0.463E+01 0.743E-04 0.130E-03 -.409E-04 ----------------------------------------------------------------------------------------------- 0.484E+02 -.841E+01 0.154E+02 0.213E-13 -.529E-12 0.310E-11 -.483E+02 0.844E+01 -.155E+02 -.794E-02 0.210E-02 0.933E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23222 8.23340 3.90513 0.005490 0.002610 -0.000398 5.36481 7.90338 6.44298 0.001280 0.000347 -0.005767 5.59702 13.13531 6.00596 -0.000983 0.000782 0.000383 5.76082 2.87694 6.67506 -0.001206 -0.006121 0.007534 0.06208 0.07227 6.19593 -0.002050 0.010345 0.003094 3.74272 0.26170 3.62075 -0.007056 0.008936 0.004397 2.88006 4.81788 4.23007 0.002713 -0.001561 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-0.004742 0.61718 1.25102 0.15416 -0.004411 -0.000329 -0.006423 0.05337 14.28615 0.14352 0.011801 -0.005016 -0.001119 2.21751 1.27807 0.20247 0.004303 0.003240 -0.000135 1.24907 15.36019 0.18758 -0.002827 -0.015778 0.006120 7.33453 1.91606 4.40139 -0.008874 0.010735 -0.006482 7.52196 14.31211 3.89550 0.000200 -0.006293 -0.003489 6.98978 2.93376 3.24669 -0.011431 -0.000256 -0.008565 7.00933 13.17762 2.91138 -0.003523 -0.003331 -0.009802 5.86145 0.03792 7.40643 -0.005634 0.005878 -0.000637 4.32279 15.98746 7.37257 0.000540 0.003470 0.007000 ----------------------------------------------------------------------------------- total drift: -0.002154 0.034399 0.001553 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7828726068 eV energy without entropy= -680.7828726068 energy(sigma->0) = -680.78287261 d Force = 0.1597863E-02[ 0.125E-02, 0.194E-02] d Energy = 0.1618178E-02-0.203E-04 d Force =-0.6592518E+01[-0.659E+01,-0.660E+01] d Ewald =-0.6592517E+01-0.121E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001618 1 .order -0.001598 -0.001944 -0.001252 (g-gl).g = 0.680E-02 g.g = 0.974E-02 gl.gl = 0.109E-01 g(Force) = 0.974E-02 g(Stress)= 0.000E+00 ortho =-0.984E-04 gamma = 0.62626 trial = 0.20081 opt step = 0.56399 (harmonic = 0.56399) maximal distance =0.00769958 next E = -680.783984 (d E = -0.00273) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4651463E-02 (-0.2114609E+00) number of electron 560.0000000 magnetization augmentation part 34.7849712 magnetization free energy = -0.671205984853E+03 energy without entropy= -0.671205984853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4783468E-02 (-0.5625066E-02) number of electron 560.0000000 magnetization augmentation part 34.7859175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8587 0.8587 free energy = -0.671210768321E+03 energy without entropy= -0.671210768321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2836442E-03 (-0.1496564E-03) number of electron 560.0000000 magnetization augmentation part 34.7855162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3142 1.0436 1.5847 free energy = -0.671210484677E+03 energy without entropy= -0.671210484677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6988591E-04 (-0.1491652E-03) number of electron 560.0000000 magnetization augmentation part 34.7852742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2350 1.9327 0.8861 0.8861 free energy = -0.671210414791E+03 energy without entropy= -0.671210414791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2353973E-04 (-0.2567114E-04) number of electron 560.0000000 magnetization augmentation part 34.7852966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3139 2.4393 0.9736 0.9736 0.8692 free energy = -0.671210391252E+03 energy without entropy= -0.671210391252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) 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----------------------------------------------------------------------------------------------- 0.484E+02 -.829E+01 0.157E+02 0.114E-11 -.181E-12 -.276E-11 -.484E+02 0.833E+01 -.158E+02 -.491E-03 -.177E-02 0.984E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23285 8.23193 3.90680 0.005521 0.003831 -0.000360 5.36594 7.90385 6.44235 0.001664 0.001189 -0.005365 5.59595 13.13597 6.00711 -0.002928 0.000703 -0.001376 5.76134 2.87751 6.67768 -0.001707 -0.007075 0.008630 0.06146 0.07341 6.19577 -0.001180 0.007041 0.001906 3.74153 0.26392 3.62221 -0.008060 0.008443 0.004360 2.87981 4.81657 4.22968 0.004126 -0.000893 -0.002392 2.74594 10.86996 4.46435 -0.004206 -0.009118 0.009895 8.95786 12.21787 4.74312 0.003060 -0.014652 -0.003040 8.84883 4.03789 5.10842 0.012576 0.002492 -0.013854 1.81492 13.16070 1.65992 0.016986 -0.000130 -0.026391 1.77918 2.89099 8.53439 -0.008888 0.019765 -0.012129 1.68147 7.58489 1.54878 0.012447 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-0.005130 0.029701 0.007600 6.98736 2.93545 3.24754 -0.001047 -0.000536 0.011236 7.00755 13.17783 2.91150 0.013663 0.003407 0.010061 5.86026 0.03832 7.40575 0.000620 0.005157 -0.006463 4.32170 15.98907 7.37296 -0.001349 0.001648 0.003939 ----------------------------------------------------------------------------------- total drift: -0.006699 0.036654 -0.001215 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7838873985 eV energy without entropy= -680.7838873985 energy(sigma->0) = -680.78388740 d Force = 0.9590861E-03[-0.346E-03, 0.226E-02] d Energy = 0.1014792E-02-0.557E-04 d Force =-0.1189708E+02[-0.119E+02,-0.119E+02] d Ewald =-0.1189707E+02-0.998E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1919808E-02 (-0.1173789E+00) number of electron 559.9999999 magnetization augmentation part 34.7841719 magnetization free energy = -0.671208471444E+03 energy without entropy= -0.671208471444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2633776E-02 (-0.3161844E-02) number of electron 559.9999999 magnetization augmentation part 34.7851979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8451 0.8451 free energy = -0.671211105220E+03 energy without entropy= -0.671211105220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1463885E-03 (-0.8859717E-04) number of electron 559.9999999 magnetization augmentation part 34.7846940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2100 1.2100 1.2100 free energy = -0.671210958832E+03 energy without entropy= -0.671210958832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3820626E-04 (-0.7274366E-04) number of electron 559.9999999 magnetization augmentation part 34.7843229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2163 1.8058 0.9215 0.9215 free energy = -0.671210920625E+03 energy without entropy= -0.671210920625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6621522E-05 (-0.1198063E-04) number of electron 559.9999999 magnetization augmentation part 34.7843935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 2.4947 0.9799 0.9799 0.8571 free energy = -0.671210914004E+03 energy without entropy= -0.671210914004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5909133E-05 (-0.3223568E-05) number of electron 559.9999999 magnetization augmentation part 34.7843935 magnetization free energy = -0.671210919913E+03 energy without entropy= -0.671210919913E+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 -39.0850 2 -39.1864 3 -38.4775 4 -38.9238 5 -38.4999 6 -38.6918 7 -38.8035 8 -38.6399 9 -43.0426 10 -42.7665 11 -42.9918 12 -43.5102 13 -43.6622 14 -43.5829 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FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102468.35302101471.65171************ 690.11711 -50.41558 591.02007 Hartree111484.62729110691.52375************ 431.44062 -38.25849 296.06201 E(xc) -2505.94095 -2506.60345 -2507.56975 0.77975 0.46123 2.02869 Local ************************207674.19451 -1088.95755 104.58899 -807.85196 n-local -668.91785 -677.78203 -681.40443 5.71550 -1.03584 0.83482 augment 153.97899 156.85112 165.08005 -1.83467 -0.67201 -4.71825 Kinetic 10166.36811 10221.09916 10313.41281 -39.69393 -14.81807 -77.74861 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.17324 -10.79753 -8.17732 0.25520 0.25265 0.51005 ------------------------------------------------------------------------------------- Total -5.21303 -2.64655 -2.60145 -2.17797 0.10288 0.13683 in kB -2.35555 -1.19586 -1.17549 -0.98413 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0.289E-03 0.259E-03 0.256E+02 0.198E+01 0.131E+03 -.305E+02 -.357E+01 -.136E+03 0.494E+01 0.161E+01 0.518E+01 -.904E-04 -.312E-04 0.261E-03 -.590E+02 0.101E+02 -.376E+02 0.655E+02 -.114E+02 0.332E+02 -.654E+01 0.130E+01 0.441E+01 -.189E-04 0.220E-03 0.184E-03 0.533E+02 0.158E+02 -.255E+02 -.594E+02 -.179E+02 0.208E+02 0.606E+01 0.209E+01 0.464E+01 0.325E-03 0.310E-03 0.308E-03 ----------------------------------------------------------------------------------------------- 0.483E+02 -.826E+01 0.159E+02 0.426E-13 0.348E-12 0.362E-11 -.483E+02 0.830E+01 -.160E+02 0.390E-02 -.270E-02 0.913E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23339 8.23090 3.90802 0.003994 0.000892 0.001316 5.36678 7.90421 6.44181 0.002287 0.001186 -0.005328 5.59513 13.13647 6.00793 -0.003228 0.001246 -0.002834 5.76169 2.87784 6.67971 -0.001676 -0.007997 0.005540 0.06098 0.07434 6.19567 -0.002166 0.007698 0.002390 3.74056 0.26565 3.62333 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0.011610 0.002187 5.30395 9.57107 0.05853 -0.007780 0.006919 -0.011317 0.61777 1.24996 0.15410 0.007412 -0.007389 -0.010470 0.05325 14.28322 0.14171 -0.008284 -0.006465 -0.003714 2.21901 1.27678 0.19740 -0.009798 -0.004626 -0.003979 1.24833 15.35715 0.18921 -0.002039 -0.003160 0.011095 7.33072 1.91797 4.40270 -0.007277 0.019583 -0.006513 7.52134 14.31225 3.89497 -0.003286 0.019835 0.004721 6.98558 2.93669 3.24831 0.004135 -0.001130 0.022380 7.00642 13.17803 2.91172 0.012836 0.003339 0.009074 5.85940 0.03868 7.40516 0.004966 0.002906 -0.012045 4.32089 15.99028 7.37330 -0.008056 -0.001817 -0.003200 ----------------------------------------------------------------------------------- total drift: -0.007745 0.036428 -0.010170 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7853473043 eV energy without entropy= -680.7853473043 energy(sigma->0) = -680.78534730 d Force = 0.1344677E-02[ 0.728E-03, 0.196E-02] d Energy = 0.1459906E-02-0.115E-03 d Force =-0.7561783E+01[-0.755E+01,-0.757E+01] d Ewald =-0.7561777E+01-0.544E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001460 1 .order -0.001345 -0.001962 -0.000728 (g-gl).g = 0.950E-02 g.g = 0.813E-02 gl.gl = 0.974E-02 g(Force) = 0.813E-02 g(Stress)= 0.000E+00 ortho =-0.952E-03 gamma = 0.97558 trial = 0.27232 opt step = 0.36411 (harmonic = 0.43287) maximal distance =0.00480131 next E = -680.785474 (d E = -0.00159) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3799860E-03 (-0.1338102E-01) number of electron 559.9999998 magnetization augmentation part 34.7840197 magnetization free energy = -0.671210534018E+03 energy without entropy= -0.671210534018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3007607E-03 (-0.3612481E-03) number of electron 559.9999998 magnetization augmentation part 34.7843340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8614 0.8614 free energy = -0.671210834779E+03 energy without entropy= -0.671210834779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1536810E-04 (-0.9947549E-05) number of electron 559.9999998 magnetization augmentation part 34.7841941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2215 1.1279 1.3150 free energy = -0.671210819410E+03 energy without entropy= -0.671210819410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1091510E-05 (-0.7975922E-05) number of electron 559.9999998 magnetization augmentation part 34.7841941 magnetization free energy = -0.671210818319E+03 energy without entropy= -0.671210818319E+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 -39.0859 2 -39.1875 3 -38.4773 4 -38.9247 5 -38.4989 6 -38.6919 7 -38.8037 8 -38.6402 9 -43.0428 10 -42.7667 11 -42.9890 12 -43.5105 13 -43.6623 14 -43.5832 15 -43.3683 16 -43.4221 17 -98.3977 18 -98.3959 19 -98.3425 20 -98.6877 21 -98.9607 22 -98.3238 23 -97.9923 24 -97.7634 25 -97.5782 26 -96.9999 27 -96.8083 28 -97.5188 29 -96.8762 30 -96.6462 31 -97.6442 32 -97.2107 33 -78.1950 34 -78.0593 35 -77.9148 36 -78.1358 37 -78.2854 38 -77.8026 39 -77.7052 40 -78.0210 41 -77.6947 42 -78.4606 43 -78.1400 44 -78.6349 45 -78.0812 46 -78.1409 47 -77.7253 48 -78.1061 49 -79.5754 50 -79.5607 51 -78.9584 52 -78.6253 53 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0.012729 0.003378 0.008864 5.85911 0.03880 7.40497 0.006353 0.002218 -0.013971 4.32061 15.99068 7.37341 -0.010314 -0.003000 -0.005503 ----------------------------------------------------------------------------------- total drift: 0.000568 0.030585 -0.009928 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7855621027 eV energy without entropy= -680.7855621027 energy(sigma->0) = -680.78556210 d Force = 0.1609760E-03[ 0.767E-04, 0.245E-03] d Energy = 0.2147984E-03-0.538E-04 d Force =-0.2543923E+01[-0.254E+01,-0.255E+01] d Ewald =-0.2543922E+01-0.607E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5865482E-03 (-0.1285659E-01) number of electron 559.9999998 magnetization augmentation part 34.7829366 magnetization free energy = -0.671211405959E+03 energy without entropy= -0.671211405959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2958063E-03 (-0.3912235E-03) number of electron 559.9999998 magnetization augmentation part 34.7831729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0303 1.0303 free energy = -0.671211701765E+03 energy without entropy= -0.671211701765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3770869E-04 (-0.1478157E-04) number of electron 559.9999998 magnetization augmentation part 34.7831265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4415 1.0394 1.8436 free energy = -0.671211664056E+03 energy without entropy= -0.671211664056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2293054E-05 (-0.8361945E-05) number of electron 559.9999998 magnetization augmentation part 34.7831265 magnetization free energy = -0.671211661763E+03 energy without entropy= -0.671211661763E+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 -39.0860 2 -39.1876 3 -38.4759 4 -38.9245 5 -38.4985 6 -38.6911 7 -38.8035 8 -38.6396 9 -43.0425 10 -42.7649 11 -42.9839 12 -43.5118 13 -43.6639 14 -43.5810 15 -43.3711 16 -43.4203 17 -98.3996 18 -98.3968 19 -98.3420 20 -98.6925 21 -98.9589 22 -98.3244 23 -97.9877 24 -97.7634 25 -97.5783 26 -96.9995 27 -96.8060 28 -97.5204 29 -96.8765 30 -96.6472 31 -97.6438 32 -97.2126 33 -78.1954 34 -78.0662 35 -77.9165 36 -78.1425 37 -78.2818 38 -77.7992 39 -77.7088 40 -78.0250 41 -77.6945 42 -78.4613 43 -78.1361 44 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-0.010087 0.004166 3.71640 7.79487 0.07930 -0.001481 -0.001229 -0.004305 3.20773 6.29401 22.95030 0.010267 -0.016784 0.006729 6.65670 10.65780 4.70826 -0.003914 0.000912 -0.000946 6.69186 5.51265 5.34562 -0.001982 -0.003906 0.006241 7.53399 10.36568 6.00704 -0.004423 -0.004630 -0.000608 7.29068 5.47443 6.91540 0.007396 -0.003615 -0.005423 2.45392 14.99482 8.29135 -0.001190 -0.008825 -0.009408 2.60821 0.73516 9.58226 -0.003628 -0.011151 -0.002450 1.31697 14.97686 9.32523 -0.003090 -0.003627 -0.001726 3.81335 1.77615 9.76603 0.009375 0.000226 -0.004792 7.76765 11.38477 9.52774 0.004231 -0.005667 0.003381 7.96795 5.08983 8.79492 -0.001500 -0.003380 -0.008108 6.43697 10.49598 9.65324 0.011043 0.006766 -0.003440 6.40512 5.31033 8.85184 0.005555 -0.004846 -0.003113 0.27606 10.20608 6.17661 0.001951 0.000048 0.005417 0.86373 6.09831 5.88257 0.002729 -0.002342 0.005926 0.30066 11.47943 7.05865 0.005924 0.009826 -0.001790 1.23953 4.98176 6.91662 -0.004170 -0.010048 0.011008 3.70690 8.17313 3.22121 0.000753 0.002987 0.006260 4.01843 6.77570 2.67191 -0.007598 -0.003843 -0.003156 7.66923 1.87029 0.76384 -0.005119 0.003723 0.005090 7.89047 1.33017 22.33386 0.006690 0.008181 0.000736 5.03925 15.22625 9.26782 0.002443 0.013525 -0.008240 3.82323 14.51926 9.94424 -0.003566 0.003604 0.002964 1.38028 2.58132 4.96542 -0.006896 0.003110 0.001162 1.78572 13.61042 4.54111 0.004145 0.004960 -0.001432 0.54934 2.07854 3.73065 -0.007714 -0.002888 -0.004309 0.73740 14.35430 3.65914 -0.006055 0.011576 0.002173 6.25072 7.50250 0.41045 0.008682 0.015777 -0.000835 5.14671 9.06044 1.52404 0.007761 0.000018 0.003552 7.76195 7.06894 0.64140 -0.005030 0.003545 -0.002042 5.30280 9.57097 0.05809 -0.011753 -0.006000 -0.003504 0.61805 1.24957 0.15390 0.004914 -0.004246 -0.007932 0.05306 14.28240 0.14121 -0.003154 -0.006312 -0.002218 2.21920 1.27640 0.19612 0.005931 0.006429 0.004552 1.24811 15.35637 0.18981 -0.001823 -0.002074 0.011911 7.32968 1.91878 4.40290 -0.008393 0.006288 -0.002892 7.52113 14.31264 3.89493 0.000792 -0.007720 -0.003742 6.98466 2.93736 3.24911 -0.003717 -0.000275 0.007477 7.00597 13.17819 2.91197 0.000972 -0.000648 -0.003696 5.85900 0.03891 7.40464 0.001574 0.002420 -0.010570 4.32028 15.99092 7.37341 -0.007383 -0.002654 -0.002651 ----------------------------------------------------------------------------------- total drift: 0.021476 0.036843 -0.015925 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7864481909 eV energy without entropy= -680.7864481909 energy(sigma->0) = -680.78644819 d Force = 0.8332764E-03[ 0.360E-03, 0.131E-02] d Energy = 0.8860882E-03-0.528E-04 d Force =-0.2132406E+00[-0.215E+00,-0.211E+00] d Ewald =-0.2132404E+00-0.174E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000886 1 .order -0.000833 -0.001306 -0.000360 (g-gl).g = 0.174E-02 g.g = 0.431E-02 gl.gl = 0.813E-02 g(Force) = 0.431E-02 g(Stress)= 0.000E+00 ortho = 0.836E-03 gamma = 0.21350 trial = 0.29068 opt step = 0.36844 (harmonic = 0.40147) maximal distance =0.00118512 next E = -680.786497 (d E = -0.00094) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4283556E-04 (-0.9328633E-03) number of electron 559.9999998 magnetization augmentation part 34.7827627 magnetization free energy = -0.671211706892E+03 energy without entropy= -0.671211706892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2373536E-04 (-0.3066462E-04) number of electron 559.9999998 magnetization augmentation part 34.7828434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0229 1.0229 free energy = -0.671211730627E+03 energy without entropy= -0.671211730627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.2830573E-05 (-0.1091047E-05) number of electron 559.9999998 magnetization augmentation part 34.7828434 magnetization free energy = -0.671211727797E+03 energy without entropy= -0.671211727797E+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 -39.0859 2 -39.1877 3 -38.4754 4 -38.9246 5 -38.4986 6 -38.6906 7 -38.8034 8 -38.6394 9 -43.0425 10 -42.7643 11 -42.9825 12 -43.5124 13 -43.6645 14 -43.5803 15 -43.3717 16 -43.4196 17 -98.3995 18 -98.3970 19 -98.3418 20 -98.6920 21 -98.9596 22 -98.3241 23 -97.9883 24 -97.7625 25 -97.5783 26 -96.9993 27 -96.8056 28 -97.5208 29 -96.8765 30 -96.6473 31 -97.6437 32 -97.2130 33 -78.1945 34 -78.0692 35 -77.9172 36 -78.1454 37 -78.2801 38 -77.7979 39 -77.7105 40 -78.0267 41 -77.6945 42 -78.4620 43 -78.1352 44 -78.6355 45 -78.0837 46 -78.1336 47 -77.7276 48 -78.1061 49 -79.5712 50 -79.5591 51 -78.9577 52 -78.6246 53 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2.9155 0.00000 295 2.9656 0.00000 296 3.0034 0.00000 297 3.0361 0.00000 298 3.1030 0.00000 299 3.1737 0.00000 300 3.1854 0.00000 301 3.2175 0.00000 302 3.2404 0.00000 303 3.2578 0.00000 304 3.3355 0.00000 305 3.3841 0.00000 306 3.3971 0.00000 307 3.4226 0.00000 308 3.4869 0.00000 309 3.4893 0.00000 310 3.5433 0.00000 311 3.6038 0.00000 312 3.6067 0.00000 313 3.6361 0.00000 314 3.6398 0.00000 315 3.6772 0.00000 316 3.7064 0.00000 317 3.7613 0.00000 318 3.7745 0.00000 319 3.8235 0.00000 320 3.8593 0.00000 321 3.9153 0.00000 322 3.9419 0.00000 323 3.9935 0.00000 324 4.0193 0.00000 325 4.0400 0.00000 326 4.0649 0.00000 327 4.1118 0.00000 328 4.1412 0.00000 329 4.1643 0.00000 330 4.2122 0.00000 331 4.2450 0.00000 332 4.2650 0.00000 333 4.2757 0.00000 334 4.2977 0.00000 335 4.3300 0.00000 336 4.3526 0.00000 337 4.3861 0.00000 338 4.4040 0.00000 339 4.4321 0.00000 340 4.4439 0.00000 341 4.4746 0.00000 342 4.4794 0.00000 343 4.5026 0.00000 344 4.5321 0.00000 345 4.5626 0.00000 346 4.5752 0.00000 347 4.6019 0.00000 348 4.6245 0.00000 349 4.6361 0.00000 350 4.6702 0.00000 351 4.6777 0.00000 352 4.7014 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9126 2.00000 2 -31.8185 2.00000 3 -31.6519 2.00000 4 -31.5390 2.00000 5 -31.4051 2.00000 6 -31.3765 2.00000 7 -31.2389 2.00000 8 -31.2285 2.00000 9 -27.3962 2.00000 10 -27.0702 2.00000 11 -26.8450 2.00000 12 -26.7420 2.00000 13 -26.6971 2.00000 14 -26.6599 2.00000 15 -26.2783 2.00000 16 -26.1915 2.00000 17 -24.3432 2.00000 18 -24.1332 2.00000 19 -24.1128 2.00000 20 -23.9891 2.00000 21 -23.9471 2.00000 22 -23.8862 2.00000 23 -23.7669 2.00000 24 -23.7405 2.00000 25 -23.6344 2.00000 26 -23.6231 2.00000 27 -23.4565 2.00000 28 -23.4289 2.00000 29 -23.4151 2.00000 30 -23.4096 2.00000 31 -23.3926 2.00000 32 -23.3790 2.00000 33 -23.2189 2.00000 34 -23.1796 2.00000 35 -23.1759 2.00000 36 -23.1733 2.00000 37 -23.0694 2.00000 38 -22.9930 2.00000 39 -22.9572 2.00000 40 -22.9170 2.00000 41 -22.8532 2.00000 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-0.001875 -0.001662 -0.006946 5.85897 0.03894 7.40455 0.000311 0.002548 -0.009501 4.32019 15.99098 7.37341 -0.006202 -0.002486 -0.001718 ----------------------------------------------------------------------------------- total drift: 0.003326 0.037022 -0.013797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7865257494 eV energy without entropy= -680.7865257494 energy(sigma->0) = -680.78652575 d Force = 0.7108562E-04[ 0.457E-04, 0.964E-04] d Energy = 0.7755852E-04-0.647E-05 d Force =-0.5772085E-01[-0.579E-01,-0.576E-01] d Ewald =-0.5772113E-01 0.276E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1400666E-03 (-0.3639580E-02) number of electron 559.9999998 magnetization augmentation part 34.7821757 magnetization free energy = -0.671211590560E+03 energy without entropy= -0.671211590560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7846811E-04 (-0.1073258E-03) number of electron 559.9999998 magnetization augmentation part 34.7823031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 1.0606 free energy = -0.671211669029E+03 energy without entropy= -0.671211669029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9836825E-05 (-0.4113268E-05) number of electron 559.9999998 magnetization augmentation part 34.7823031 magnetization free energy = -0.671211659192E+03 energy without entropy= -0.671211659192E+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 -39.0858 2 -39.1876 3 -38.4747 4 -38.9245 5 -38.4986 6 -38.6900 7 -38.8031 8 -38.6390 9 -43.0423 10 -42.7633 11 -42.9804 12 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3.9156 0.00000 322 3.9426 0.00000 323 3.9930 0.00000 324 4.0195 0.00000 325 4.0403 0.00000 326 4.0652 0.00000 327 4.1114 0.00000 328 4.1413 0.00000 329 4.1642 0.00000 330 4.2121 0.00000 331 4.2462 0.00000 332 4.2657 0.00000 333 4.2763 0.00000 334 4.2979 0.00000 335 4.3311 0.00000 336 4.3531 0.00000 337 4.3872 0.00000 338 4.4054 0.00000 339 4.4323 0.00000 340 4.4438 0.00000 341 4.4754 0.00000 342 4.4796 0.00000 343 4.5041 0.00000 344 4.5334 0.00000 345 4.5623 0.00000 346 4.5764 0.00000 347 4.6016 0.00000 348 4.6256 0.00000 349 4.6366 0.00000 350 4.6705 0.00000 351 4.6786 0.00000 352 4.7019 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9126 2.00000 2 -31.8184 2.00000 3 -31.6518 2.00000 4 -31.5387 2.00000 5 -31.4045 2.00000 6 -31.3762 2.00000 7 -31.2390 2.00000 8 -31.2278 2.00000 9 -27.3991 2.00000 10 -27.0662 2.00000 11 -26.8448 2.00000 12 -26.7405 2.00000 13 -26.6967 2.00000 14 -26.6588 2.00000 15 -26.2816 2.00000 16 -26.1894 2.00000 17 -24.3417 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0.009760 -0.012780 -0.002144 6.43733 10.49596 9.65302 0.009271 0.002662 -0.005438 6.40525 5.31036 8.85202 0.012090 -0.002686 -0.005129 0.27638 10.20639 6.17654 -0.002013 -0.013940 0.006208 0.86376 6.09830 5.88249 0.003514 -0.003715 0.007613 0.30088 11.47970 7.05860 0.006789 0.006968 -0.005817 1.23957 4.98165 6.91665 -0.000898 -0.008575 0.014138 3.70706 8.17330 3.22146 -0.002901 -0.007321 0.001294 4.01837 6.77554 2.67207 -0.003238 -0.005390 -0.002994 7.66943 1.87027 0.76368 -0.011975 0.007640 0.010052 7.89093 1.33092 22.33370 -0.000634 0.006814 -0.011748 5.03942 15.22675 9.26728 -0.005914 -0.023258 0.024348 3.82310 14.51919 9.94410 0.009488 0.000161 0.005274 1.38029 2.58118 4.96568 -0.025839 0.014461 -0.018269 1.78587 13.61023 4.54001 0.016949 0.009274 0.010230 0.54898 2.07826 3.73054 -0.005112 0.013568 0.005447 0.73719 14.35471 3.65885 -0.001306 0.003396 0.004072 6.25090 7.50273 0.41051 0.003731 0.019293 -0.000985 5.14675 9.06049 1.52421 0.006888 -0.004691 -0.008290 7.76208 7.06932 0.64165 -0.015671 -0.002658 -0.004946 5.30238 9.57098 0.05789 -0.014423 -0.016153 0.002058 0.61822 1.24938 0.15375 -0.000368 0.000129 -0.004928 0.05292 14.28209 0.14101 0.004771 -0.005873 -0.000493 2.21923 1.27627 0.19570 0.014799 0.012570 0.009042 1.24803 15.35611 0.19008 -0.001301 -0.001954 0.012058 7.32929 1.91915 4.40292 -0.008931 -0.001710 -0.001135 7.52105 14.31288 3.89494 0.003796 -0.026845 -0.009901 6.98440 2.93757 3.24954 -0.011143 0.000532 -0.007459 7.00591 13.17827 2.91211 -0.007960 -0.003770 -0.013633 5.85892 0.03901 7.40437 -0.002257 0.002756 -0.007564 4.32002 15.99110 7.37341 -0.004336 -0.002242 -0.000100 ----------------------------------------------------------------------------------- total drift: 0.002025 0.037287 -0.012306 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7864803433 eV energy without entropy= -680.7864803433 energy(sigma->0) = -680.78648034 d Force =-0.4394432E-04[-0.179E-03, 0.915E-04] d Energy =-0.4540606E-04 0.146E-05 d Force =-0.1162917E+00[-0.117E+00,-0.116E+00] d Ewald =-0.1162924E+00 0.688E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2765418E-04 (-0.1649719E-02) number of electron 559.9999998 magnetization augmentation part 34.7826652 magnetization free energy = -0.671211696683E+03 energy without entropy= -0.671211696683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4446504E-04 (-0.5239450E-04) number of electron 559.9999998 magnetization augmentation part 34.7826162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9598 0.9598 free energy = -0.671211741148E+03 energy without entropy= -0.671211741148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4758353E-05 (-0.1492228E-05) number of electron 559.9999998 magnetization augmentation part 34.7826162 magnetization free energy = -0.671211736389E+03 energy without entropy= -0.671211736389E+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 -39.0857 2 -39.1876 3 -38.4746 4 -38.9247 5 -38.4987 6 -38.6898 7 -38.8031 8 -38.6390 9 -43.0425 10 -42.7632 11 -42.9804 12 -43.5134 13 -43.6656 14 -43.5791 15 -43.3728 16 -43.4185 17 -98.4005 18 -98.3976 19 -98.3411 20 -98.6943 21 -98.9588 22 -98.3245 23 -97.9863 24 -97.7627 25 -97.5780 26 -96.9989 27 -96.8052 28 -97.5215 29 -96.8767 30 -96.6473 31 -97.6436 32 -97.2138 33 -78.1943 34 -78.0713 35 -77.9178 36 -78.1469 37 -78.2798 38 -77.7977 39 -77.7116 40 -78.0278 41 -77.6940 42 -78.4624 43 -78.1338 44 -78.6366 45 -78.0843 46 -78.1330 47 -77.7273 48 -78.1065 49 -79.5701 50 -79.5593 51 -78.9575 52 -78.6244 53 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alpha+bet : -3.3226 Fermi energy: -3.4821522803 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9126 2.00000 2 -31.8183 2.00000 3 -31.6519 2.00000 4 -31.5387 2.00000 5 -31.4043 2.00000 6 -31.3761 2.00000 7 -31.2391 2.00000 8 -31.2277 2.00000 9 -27.3968 2.00000 10 -27.0702 2.00000 11 -26.8452 2.00000 12 -26.7421 2.00000 13 -26.6964 2.00000 14 -26.6598 2.00000 15 -26.2782 2.00000 16 -26.1908 2.00000 17 -24.3423 2.00000 18 -24.1312 2.00000 19 -24.1143 2.00000 20 -23.9898 2.00000 21 -23.9451 2.00000 22 -23.8847 2.00000 23 -23.7664 2.00000 24 -23.7368 2.00000 25 -23.6341 2.00000 26 -23.6218 2.00000 27 -23.4546 2.00000 28 -23.4390 2.00000 29 -23.4174 2.00000 30 -23.4107 2.00000 31 -23.3897 2.00000 32 -23.3796 2.00000 33 -23.2207 2.00000 34 -23.1804 2.00000 35 -23.1787 2.00000 36 -23.1709 2.00000 37 -23.0688 2.00000 38 -22.9940 2.00000 39 -22.9431 2.00000 40 -22.9177 2.00000 41 -22.8687 2.00000 42 -22.8401 2.00000 43 -22.7162 2.00000 44 -22.6598 2.00000 45 -22.5919 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2.00000 144 -9.3922 2.00000 145 -9.3456 2.00000 146 -9.3163 2.00000 147 -9.2582 2.00000 148 -9.2272 2.00000 149 -9.1646 2.00000 150 -9.1332 2.00000 151 -9.0901 2.00000 152 -9.0618 2.00000 153 -9.0146 2.00000 154 -8.9730 2.00000 155 -8.9203 2.00000 156 -8.8242 2.00000 157 -8.7612 2.00000 158 -8.5689 2.00000 159 -8.5219 2.00000 160 -8.4797 2.00000 161 -8.3269 2.00000 162 -8.2301 2.00000 163 -8.1589 2.00000 164 -8.1493 2.00000 165 -8.1287 2.00000 166 -7.8394 2.00000 167 -7.8151 2.00000 168 -7.7349 2.00000 169 -7.5698 2.00000 170 -7.5119 2.00000 171 -7.4650 2.00000 172 -7.3008 2.00000 173 -7.2216 2.00000 174 -7.1899 2.00000 175 -7.1530 2.00000 176 -7.1288 2.00000 177 -7.0608 2.00000 178 -7.0037 2.00000 179 -6.9847 2.00000 180 -6.9475 2.00000 181 -6.9197 2.00000 182 -6.8991 2.00000 183 -6.8780 2.00000 184 -6.8467 2.00000 185 -6.8162 2.00000 186 -6.8100 2.00000 187 -6.7469 2.00000 188 -6.6993 2.00000 189 -6.6716 2.00000 190 -6.6600 2.00000 191 -6.6322 2.00000 192 -6.6105 2.00000 193 -6.5869 2.00000 194 -6.5432 2.00000 195 -6.5170 2.00000 196 -6.4822 2.00000 197 -6.4503 2.00000 198 -6.4311 2.00000 199 -6.3774 2.00000 200 -6.3597 2.00000 201 -6.3570 2.00000 202 -6.3004 2.00000 203 -6.2774 2.00000 204 -6.2641 2.00000 205 -6.2518 2.00000 206 -6.2309 2.00000 207 -6.2126 2.00000 208 -6.1566 2.00000 209 -6.1493 2.00000 210 -6.1151 2.00000 211 -6.0779 2.00000 212 -6.0481 2.00000 213 -6.0213 2.00000 214 -5.9979 2.00000 215 -5.9684 2.00000 216 -5.9496 2.00000 217 -5.9113 2.00000 218 -5.8735 2.00000 219 -5.7803 2.00000 220 -5.7584 2.00000 221 -5.7246 2.00000 222 -5.7005 2.00000 223 -5.6832 2.00000 224 -5.6734 2.00000 225 -5.6452 2.00000 226 -5.6272 2.00000 227 -5.6117 2.00000 228 -5.5827 2.00000 229 -5.5591 2.00000 230 -5.5171 2.00000 231 -5.4898 2.00000 232 -5.4709 2.00000 233 -5.4278 2.00000 234 -5.3743 2.00000 235 -5.2943 2.00000 236 -5.2475 2.00000 237 -5.2299 2.00000 238 -5.2277 2.00000 239 -5.2006 2.00000 240 -5.1595 2.00000 241 -5.1365 2.00000 242 -5.0657 2.00000 243 -4.9953 2.00000 244 -4.9563 2.00000 245 -4.9300 2.00000 246 -4.8850 2.00000 247 -4.8518 2.00000 248 -4.7975 2.00000 249 -4.7837 2.00000 250 -4.7691 2.00000 251 -4.7298 2.00000 252 -4.7120 2.00000 253 -4.6764 2.00000 254 -4.6460 2.00000 255 -4.6318 2.00000 256 -4.5923 2.00000 257 -4.5760 2.00000 258 -4.5509 2.00000 259 -4.5400 2.00000 260 -4.5327 2.00000 261 -4.5076 2.00000 262 -4.4773 2.00000 263 -4.4674 2.00000 264 -4.4440 2.00000 265 -4.3974 2.00000 266 -4.3857 2.00000 267 -4.3726 2.00000 268 -4.3532 2.00000 269 -4.3332 2.00000 270 -4.3200 2.00000 271 -4.2373 2.00000 272 -4.2176 2.00000 273 -4.1854 2.00000 274 -4.1215 2.00000 275 -4.1016 2.00000 276 -4.0670 2.00000 277 -4.0264 2.00000 278 -3.8780 2.00000 279 -3.8400 2.00000 280 -3.7271 2.00000 281 0.7357 0.00000 282 1.0774 0.00000 283 1.5695 0.00000 284 1.6438 0.00000 285 1.7601 0.00000 286 1.8997 0.00000 287 2.0522 0.00000 288 2.4360 0.00000 289 2.5086 0.00000 290 2.6234 0.00000 291 2.7913 0.00000 292 2.8349 0.00000 293 2.8737 0.00000 294 2.9184 0.00000 295 2.9669 0.00000 296 3.0036 0.00000 297 3.0365 0.00000 298 3.1039 0.00000 299 3.1737 0.00000 300 3.1852 0.00000 301 3.2176 0.00000 302 3.2412 0.00000 303 3.2583 0.00000 304 3.3357 0.00000 305 3.3834 0.00000 306 3.3985 0.00000 307 3.4216 0.00000 308 3.4871 0.00000 309 3.4906 0.00000 310 3.5454 0.00000 311 3.6037 0.00000 312 3.6066 0.00000 313 3.6381 0.00000 314 3.6400 0.00000 315 3.6774 0.00000 316 3.7062 0.00000 317 3.7625 0.00000 318 3.7744 0.00000 319 3.8235 0.00000 320 3.8598 0.00000 321 3.9161 0.00000 322 3.9424 0.00000 323 3.9923 0.00000 324 4.0194 0.00000 325 4.0400 0.00000 326 4.0653 0.00000 327 4.1109 0.00000 328 4.1415 0.00000 329 4.1640 0.00000 330 4.2122 0.00000 331 4.2464 0.00000 332 4.2662 0.00000 333 4.2758 0.00000 334 4.2981 0.00000 335 4.3312 0.00000 336 4.3535 0.00000 337 4.3865 0.00000 338 4.4046 0.00000 339 4.4323 0.00000 340 4.4437 0.00000 341 4.4755 0.00000 342 4.4793 0.00000 343 4.5041 0.00000 344 4.5331 0.00000 345 4.5629 0.00000 346 4.5770 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-0.003951 -0.002430 -0.009135 5.85896 0.03896 7.40449 -0.000505 0.002527 -0.008915 4.32013 15.99102 7.37341 -0.005756 -0.002560 -0.001290 ----------------------------------------------------------------------------------- total drift: 0.002804 0.042299 -0.016045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7865421563 eV energy without entropy= -680.7865421563 energy(sigma->0) = -680.78654216 d Force = 0.6151703E-04[ 0.425E-05, 0.119E-03] d Energy = 0.6181301E-04-0.296E-06 d Force = 0.7714100E-01[ 0.769E-01, 0.774E-01] d Ewald = 0.7714093E-01 0.728E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1897563E-03 (-0.6749051E-02) number of electron 559.9999999 magnetization augmentation part 34.7827163 magnetization free energy = -0.671211930904E+03 energy without entropy= -0.671211930904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1554007E-03 (-0.1884393E-03) number of electron 559.9999999 magnetization augmentation part 34.7825396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9781 0.9781 free energy = -0.671212086305E+03 energy without entropy= -0.671212086305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1768738E-04 (-0.5530673E-05) number of electron 559.9999999 magnetization augmentation part 34.7826482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4639 1.0298 1.8981 free energy = -0.671212068617E+03 energy without entropy= -0.671212068617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3330817E-05 (-0.4243484E-05) number of electron 559.9999999 magnetization augmentation part 34.7826482 magnetization free energy = -0.671212065287E+03 energy without entropy= -0.671212065287E+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 -39.0862 2 -39.1877 3 -38.4751 4 -38.9254 5 -38.4992 6 -38.6913 7 -38.8039 8 -38.6394 9 -43.0429 10 -42.7654 11 -42.9822 12 -43.5121 13 -43.6640 14 -43.5801 15 -43.3726 16 -43.4195 17 -98.4008 18 -98.3978 19 -98.3414 20 -98.6948 21 -98.9578 22 -98.3247 23 -97.9835 24 -97.7642 25 -97.5790 26 -96.9991 27 -96.8058 28 -97.5217 29 -96.8773 30 -96.6480 31 -97.6436 32 -97.2141 33 -78.1951 34 -78.0688 35 -77.9178 36 -78.1439 37 -78.2823 38 -77.7990 39 -77.7096 40 -78.0274 41 -77.6937 42 -78.4631 43 -78.1357 44 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0.393E-04 -.123E-03 ----------------------------------------------------------------------------------------------- 0.485E+02 -.802E+01 0.160E+02 0.419E-12 -.433E-12 0.791E-11 -.485E+02 0.805E+01 -.160E+02 -.108E-01 0.430E-02 -.182E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23397 8.23011 3.90910 0.004714 0.000101 0.002717 5.36756 7.90455 6.44116 0.002668 0.001235 -0.004991 5.59433 13.13693 6.00847 -0.002946 0.001686 -0.000824 5.76192 2.87774 6.68151 0.000122 -0.006983 0.004393 0.06050 0.07541 6.19568 -0.003240 0.006733 0.000795 3.73936 0.26747 3.62438 -0.010230 0.011069 0.001789 2.87971 4.81477 4.22903 0.002674 -0.002656 -0.002126 2.74594 10.86616 4.46367 -0.003147 -0.005283 0.007934 8.95687 12.21737 4.74298 -0.000599 -0.001367 -0.003590 8.84829 4.03878 5.10832 0.004225 0.006059 -0.002845 1.81181 13.16000 1.66444 0.010775 -0.014113 -0.026081 1.78021 2.89174 8.53298 0.000150 0.001552 -0.000888 1.68291 7.58338 1.55039 0.006102 -0.004832 -0.003719 2.22602 8.10731 8.08415 -0.009369 0.004030 -0.004045 6.55164 4.98850 1.36970 -0.000545 -0.005994 0.001449 5.76915 12.84430 9.46903 -0.001790 -0.004106 0.002976 8.51333 13.45281 7.87275 -0.000141 0.004275 0.005419 8.77524 2.64900 8.19464 -0.010806 -0.003754 -0.010471 4.17959 10.48725 8.16041 -0.002549 -0.003806 0.000191 3.78189 5.36739 8.08695 0.001653 -0.001471 0.005288 9.52140 5.57022 2.17937 -0.004644 0.005578 -0.001207 0.18349 10.42332 2.01712 -0.018715 0.001542 -0.000492 4.71516 3.07115 1.55196 -0.000447 -0.000466 -0.002748 4.33464 13.06043 2.36033 0.004351 -0.000720 0.007875 2.01918 7.96611 5.72026 0.004785 -0.003102 -0.000872 8.30323 8.70878 6.98002 -0.002536 0.000958 0.010387 2.80438 14.55650 6.28103 0.000440 0.004319 -0.006553 2.71587 2.14133 6.39410 0.005777 -0.005502 0.002542 6.59244 0.06113 5.16809 -0.006542 0.004553 0.002744 0.51647 0.10337 3.13057 -0.008169 0.004536 -0.004986 5.88563 6.00636 3.49109 0.002127 0.001122 0.007435 5.34959 9.46365 3.57853 0.000656 -0.003244 -0.002567 4.24112 11.87101 8.75031 -0.001192 0.013786 -0.001757 4.71960 4.64625 8.95550 -0.008470 0.008732 -0.011593 8.94554 12.11219 8.35457 0.001345 0.001803 -0.005699 9.46924 3.91793 8.66733 -0.003259 0.002911 0.002470 7.04697 13.64381 8.23124 0.017609 -0.004045 -0.001330 7.48327 2.44068 8.82141 0.004612 0.003208 0.003154 9.28576 14.54772 8.45488 -0.005408 -0.006848 0.001939 0.19031 1.58078 8.49634 0.004384 0.010475 0.007147 5.23895 9.63429 8.74775 0.002289 -0.004083 -0.005154 3.66138 6.81453 8.48254 0.009696 -0.018155 0.000080 2.82869 9.90899 8.49671 0.008501 0.007886 0.000005 2.39158 4.77214 8.26999 0.016797 0.006167 -0.012683 8.59291 13.50427 6.36985 0.005750 0.001744 0.002266 8.62760 2.71555 6.69556 0.002541 0.001446 0.004997 4.33339 10.57947 6.69232 -0.002674 -0.006651 0.003411 4.18867 5.29661 6.66478 -0.002845 -0.001944 0.020586 0.58418 7.24254 8.81354 -0.001033 -0.002144 -0.000566 2.90186 7.22327 22.97115 0.021909 -0.011104 0.004894 7.32164 11.06040 5.32563 -0.005429 -0.004998 0.001046 7.42030 5.22300 5.93755 0.009201 0.001024 -0.002402 2.27180 15.21910 9.24842 -0.011346 -0.000575 0.003303 2.84327 1.71328 9.73820 0.007863 -0.012719 -0.004224 6.91048 11.29780 10.02622 -0.004234 0.005640 0.006407 7.24549 5.68165 8.48161 -0.004540 0.012469 0.004437 0.53881 11.15578 6.14332 -0.006856 0.010497 -0.003024 0.74730 5.13895 6.07480 -0.007577 -0.000343 0.005330 3.25500 7.38996 2.80758 -0.000336 0.007634 0.009868 4.55711 4.50244 1.03780 -0.003708 0.017185 -0.012719 3.44731 11.91590 1.89978 0.005046 -0.003009 0.005539 8.57964 4.69615 1.44788 -0.005007 -0.011815 -0.004608 8.59063 9.80180 1.47028 0.009087 0.002662 0.006983 1.34696 5.30205 1.89110 0.013387 -0.001733 -0.006336 0.52930 11.69030 1.32148 0.008666 0.005218 -0.000025 9.32262 7.01440 1.71501 0.000100 0.001444 0.003274 1.37426 9.48406 1.94450 -0.006570 -0.007768 0.006615 4.19229 2.07391 0.63423 0.002552 0.004639 -0.019739 3.54937 14.27921 1.89273 -0.001198 -0.012675 0.003580 6.26821 2.98406 1.66254 0.011498 -0.000784 0.000738 5.68703 13.00423 1.79716 -0.004037 0.005023 0.004292 9.23133 5.52215 3.63669 -0.008108 -0.005810 0.012007 0.00648 10.71900 3.49022 0.003467 -0.005552 -0.015482 4.16509 2.93049 2.91692 -0.013136 0.008085 0.001976 4.35834 13.06956 3.84289 -0.002334 -0.002874 -0.002671 8.33444 1.43008 0.19161 0.007545 0.005272 0.007997 4.81632 14.51256 9.95111 -0.002958 0.035705 -0.022850 0.73687 2.89282 4.27265 0.004607 -0.022839 0.006957 1.07695 13.40448 3.86740 -0.010357 0.010381 -0.010887 6.87384 6.72401 0.37936 0.005230 0.004548 0.003699 5.09575 8.76623 0.56814 0.001400 0.003889 0.008445 1.44034 0.79565 22.84946 0.011253 -0.009570 -0.002273 1.00127 14.36303 0.33064 -0.007560 -0.003506 -0.002205 7.41118 2.87488 4.14815 0.003293 0.010947 0.011613 7.69161 13.38554 3.61471 0.007692 0.005410 0.008169 5.06487 0.20815 7.96347 0.000062 -0.004541 -0.005809 9.34666 7.53993 8.35968 0.000340 -0.003540 0.003566 0.56105 6.27022 8.90555 -0.003042 -0.004804 0.001869 3.71658 7.79436 0.07936 -0.015435 -0.011660 -0.005792 3.20820 6.29278 22.95131 0.005814 -0.003864 0.007192 6.65656 10.65780 4.70843 -0.002539 0.001889 0.000426 6.69161 5.51242 5.34620 -0.004311 -0.002411 0.005613 7.53390 10.36568 6.00728 -0.004676 -0.002491 -0.002265 7.29106 5.47460 6.91556 0.004756 -0.000317 0.002544 2.45388 14.99457 8.29107 -0.000662 -0.008881 -0.012483 2.60812 0.73460 9.58197 0.002653 0.008735 -0.000060 1.31684 14.97669 9.32502 0.003624 -0.001892 -0.002947 3.81397 1.77593 9.76553 0.000035 -0.001044 -0.005305 7.76786 11.38455 9.52763 0.013077 -0.004943 -0.001521 7.96800 5.08981 8.79493 0.001937 -0.005103 -0.005715 6.43757 10.49602 9.65289 0.004813 -0.004071 -0.007789 6.40543 5.31031 8.85200 -0.000853 -0.007566 0.000512 0.27646 10.20635 6.17661 0.000178 -0.003671 0.006268 0.86382 6.09825 5.88257 0.004258 0.000419 0.007759 0.30103 11.47989 7.05853 0.004660 0.008888 -0.000366 1.23954 4.98148 6.91685 -0.003006 -0.006775 0.010195 3.70708 8.17329 3.22158 -0.000632 -0.004584 0.002796 4.01827 6.77543 2.67206 -0.006112 -0.001894 -0.001849 7.66934 1.87036 0.76376 -0.003302 0.002119 0.002728 7.89109 1.33123 22.33356 -0.000010 0.007085 -0.010769 5.03943 15.22676 9.26731 -0.005423 -0.023016 0.024277 3.82313 14.51919 9.94413 0.013342 -0.000123 0.005682 1.38002 2.58130 4.96560 -0.017269 0.009438 -0.009609 1.78609 13.61029 4.53981 0.007353 0.006985 0.001342 0.54879 2.07829 3.73054 -0.004669 0.012631 0.005664 0.73709 14.35492 3.65882 -0.001811 0.004858 0.002698 6.25103 7.50306 0.41051 0.008494 0.011056 -0.001429 5.14687 9.06046 1.52421 0.006848 -0.004530 -0.008977 7.76194 7.06942 0.64166 -0.003957 0.000624 -0.001895 5.30206 9.57081 0.05783 -0.012323 -0.008378 -0.002257 0.61830 1.24930 0.15362 -0.003078 0.001445 -0.003916 0.05290 14.28191 0.14095 -0.002209 -0.005590 -0.001938 2.21941 1.27638 0.19570 0.003386 0.005171 0.003509 1.24798 15.35601 0.19033 -0.002320 -0.001532 0.011332 7.32906 1.91928 4.40290 -0.008407 -0.000587 -0.000480 7.52107 14.31265 3.89483 -0.000463 -0.003024 -0.003108 6.98421 2.93763 3.24964 -0.011107 0.001855 -0.008020 7.00583 13.17825 2.91200 -0.004314 -0.001011 -0.008203 5.85889 0.03907 7.40417 -0.005008 0.003162 -0.006046 4.31986 15.99111 7.37339 -0.000648 -0.000751 0.002648 ----------------------------------------------------------------------------------- total drift: 0.003051 0.032006 -0.014565 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7869234840 eV energy without entropy= -680.7869234840 energy(sigma->0) = -680.78692348 d Force = 0.3667714E-03[ 0.199E-03, 0.534E-03] d Energy = 0.3813276E-03-0.146E-04 d Force =-0.5179503E+00[-0.518E+00,-0.518E+00] d Ewald =-0.5179503E+00-0.133E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000381 1 .order -0.000367 -0.000534 -0.000199 (g-gl).g = 0.220E-02 g.g = 0.171E-02 gl.gl = 0.431E-02 g(Force) = 0.171E-02 g(Stress)= 0.000E+00 ortho =-0.413E-04 gamma = 0.50942 trial = 0.31674 opt step = 0.50490 (harmonic = 0.50490) maximal distance =0.00129916 next E = -680.786968 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2873654E-05 (-0.2389377E-02) number of electron 559.9999999 magnetization augmentation part 34.7827389 magnetization free energy = -0.671212071491E+03 energy without entropy= -0.671212071491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5322367E-04 (-0.6861271E-04) number of electron 559.9999999 magnetization augmentation part 34.7826158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0052 1.0052 free energy = -0.671212124715E+03 energy without entropy= -0.671212124715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6820941E-05 (-0.2092822E-05) number of electron 559.9999999 magnetization augmentation part 34.7826158 magnetization free energy = -0.671212117894E+03 energy without entropy= -0.671212117894E+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 -39.0864 2 -39.1878 3 -38.4753 4 -38.9258 5 -38.4994 6 -38.6921 7 -38.8042 8 -38.6396 9 -43.0431 10 -42.7664 11 -42.9831 12 -43.5114 13 -43.6632 14 -43.5805 15 -43.3725 16 -43.4199 17 -98.4006 18 -98.3980 19 -98.3415 20 -98.6942 21 -98.9576 22 -98.3250 23 -97.9846 24 -97.7644 25 -97.5795 26 -96.9992 27 -96.8062 28 -97.5221 29 -96.8777 30 -96.6486 31 -97.6435 32 -97.2142 33 -78.1955 34 -78.0685 35 -77.9187 36 -78.1432 37 -78.2826 38 -77.7991 39 -77.7094 40 -78.0273 41 -77.6941 42 -78.4644 43 -78.1365 44 -78.6352 45 -78.0835 46 -78.1378 47 -77.7243 48 -78.1092 49 -79.5671 50 -79.5584 51 -78.9578 52 -78.6261 53 -78.7587 54 -79.2286 55 -78.8230 56 -78.3819 57 -78.7588 58 -78.9968 59 -79.4986 60 -77.7214 61 -77.4450 62 -78.6343 63 -77.5055 64 -78.4140 65 -78.0145 66 -78.6605 67 -78.1022 68 -77.3899 69 -77.4434 70 -77.9041 71 -77.3688 72 -78.5692 73 -78.0370 74 -77.5312 75 -77.3270 76 -77.8493 77 -79.0076 78 -78.7220 79 -79.3883 80 -79.0978 81 -79.4830 82 -77.8384 83 -78.4244 84 -78.5946 85 -78.6697 86 -78.8915 87 -42.5120 88 -43.2538 89 -42.6767 90 -43.2277 91 -42.3844 92 -42.4613 93 -42.2814 94 -41.5264 95 -41.9368 96 -41.9225 97 -42.0988 98 -43.1420 99 -42.0911 100 -42.0194 101 -41.9072 102 -41.7814 103 -42.3868 104 -42.5887 105 -41.8658 106 -42.4819 107 -42.7355 108 -42.9960 109 -41.4724 110 -42.0022 111 -41.9713 112 -42.3670 113 -42.2332 114 -42.6264 115 -41.9576 116 -41.9873 117 -42.2941 118 -42.4266 119 -42.5537 120 -43.2679 121 -41.2347 122 -42.5184 123 -41.5155 124 -40.7722 125 -42.0091 126 -42.2683 127 -41.8141 128 -41.6024 129 -42.4327 130 -42.3673 E-fermi : -3.4832 XC(G=0): -4.1628 alpha+bet : -3.3226 Fermi energy: -3.4832029816 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9127 2.00000 2 -31.8190 2.00000 3 -31.6531 2.00000 4 -31.5397 2.00000 5 -31.4066 2.00000 6 -31.3768 2.00000 7 -31.2398 2.00000 8 -31.2284 2.00000 9 -27.3995 2.00000 10 -27.0639 2.00000 11 -26.8455 2.00000 12 -26.7396 2.00000 13 -26.6962 2.00000 14 -26.6612 2.00000 15 -26.2909 2.00000 16 -26.1890 2.00000 17 -24.3405 2.00000 18 -24.1267 2.00000 19 -24.1131 2.00000 20 -23.9882 2.00000 21 -23.9400 2.00000 22 -23.8822 2.00000 23 -23.7610 2.00000 24 -23.7368 2.00000 25 -23.6343 2.00000 26 -23.6206 2.00000 27 -23.4577 2.00000 28 -23.4398 2.00000 29 -23.4187 2.00000 30 -23.4079 2.00000 31 -23.3899 2.00000 32 -23.3777 2.00000 33 -23.2220 2.00000 34 -23.1849 2.00000 35 -23.1795 2.00000 36 -23.1765 2.00000 37 -23.0711 2.00000 38 -22.9905 2.00000 39 -22.9398 2.00000 40 -22.9155 2.00000 41 -22.8687 2.00000 42 -22.8410 2.00000 43 -22.7142 2.00000 44 -22.6623 2.00000 45 -22.5999 2.00000 46 -22.5934 2.00000 47 -22.5742 2.00000 48 -22.5618 2.00000 49 -22.5126 2.00000 50 -22.5079 2.00000 51 -22.4785 2.00000 52 -22.4282 2.00000 53 -22.4133 2.00000 54 -22.3828 2.00000 55 -22.3785 2.00000 56 -22.3488 2.00000 57 -22.2622 2.00000 58 -22.2120 2.00000 59 -22.1717 2.00000 60 -21.9660 2.00000 61 -21.8441 2.00000 62 -21.7063 2.00000 63 -17.3466 2.00000 64 -17.2195 2.00000 65 -17.2087 2.00000 66 -16.8918 2.00000 67 -16.6730 2.00000 68 -16.4671 2.00000 69 -16.4152 2.00000 70 -16.3256 2.00000 71 -15.4821 2.00000 72 -15.4095 2.00000 73 -15.3595 2.00000 74 -15.3526 2.00000 75 -15.3239 2.00000 76 -15.2603 2.00000 77 -15.1720 2.00000 78 -15.1660 2.00000 79 -15.1593 2.00000 80 -15.1223 2.00000 81 -15.0680 2.00000 82 -15.0300 2.00000 83 -14.9645 2.00000 84 -14.9238 2.00000 85 -14.9177 2.00000 86 -14.8966 2.00000 87 -14.8818 2.00000 88 -14.8491 2.00000 89 -14.8370 2.00000 90 -14.7954 2.00000 91 -14.7652 2.00000 92 -14.7462 2.00000 93 -14.7242 2.00000 94 -14.6964 2.00000 95 -13.0550 2.00000 96 -12.9930 2.00000 97 -12.6939 2.00000 98 -12.6265 2.00000 99 -12.5543 2.00000 100 -12.4293 2.00000 101 -12.1508 2.00000 102 -12.0482 2.00000 103 -12.0225 2.00000 104 -11.7832 2.00000 105 -11.7698 2.00000 106 -11.7566 2.00000 107 -11.7399 2.00000 108 -11.6571 2.00000 109 -11.6075 2.00000 110 -11.5734 2.00000 111 -11.4514 2.00000 112 -11.4205 2.00000 113 -11.3978 2.00000 114 -11.3053 2.00000 115 -11.2225 2.00000 116 -11.1170 2.00000 117 -11.0891 2.00000 118 -11.0801 2.00000 119 -11.0014 2.00000 120 -10.9623 2.00000 121 -10.9273 2.00000 122 -10.8259 2.00000 123 -10.7746 2.00000 124 -10.6736 2.00000 125 -10.5095 2.00000 126 -10.4853 2.00000 127 -10.3555 2.00000 128 -10.3152 2.00000 129 -10.2779 2.00000 130 -10.2292 2.00000 131 -10.1512 2.00000 132 -10.1127 2.00000 133 -10.1028 2.00000 134 -10.0505 2.00000 135 -9.9912 2.00000 136 -9.9033 2.00000 137 -9.8261 2.00000 138 -9.7592 2.00000 139 -9.6472 2.00000 140 -9.5664 2.00000 141 -9.5192 2.00000 142 -9.4210 2.00000 143 -9.4099 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0.484E+02 -.794E+01 0.161E+02 0.938E-12 0.874E-12 0.622E-12 -.484E+02 0.798E+01 -.160E+02 -.121E-01 -.128E-02 -.381E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23407 8.23003 3.90923 0.004669 0.000467 0.002794 5.36765 7.90459 6.44104 0.002734 0.001392 -0.004824 5.59422 13.13699 6.00850 -0.002920 0.001384 -0.000492 5.76194 2.87766 6.68171 0.000061 -0.006691 0.004865 0.06042 0.07559 6.19569 -0.003062 0.006260 0.001282 3.73915 0.26774 3.62450 -0.010515 0.011336 0.001579 2.87974 4.81467 4.22898 0.002748 -0.002952 -0.002514 2.74590 10.86593 4.46374 -0.003345 -0.005772 0.008107 8.95683 12.21730 4.74294 -0.001233 -0.000105 -0.003492 8.84836 4.03886 5.10825 0.002707 0.006856 -0.001307 1.81181 13.15978 1.66428 0.010100 -0.012891 -0.024787 1.78021 2.89185 8.53286 0.001008 -0.000022 0.001257 1.68312 7.58324 1.55039 0.003438 -0.004555 -0.002664 2.22605 8.10751 8.08403 -0.011224 0.001028 -0.002495 6.55159 4.98842 1.36971 0.000120 -0.004205 0.001030 5.76924 12.84432 9.46908 -0.002012 -0.005268 0.002467 8.51336 13.45278 7.87276 0.008187 0.009267 0.005690 8.77522 2.64900 8.19458 -0.002350 0.001002 -0.001796 4.17959 10.48723 8.16049 0.001644 -0.003338 -0.008332 3.78201 5.36749 8.08689 0.003894 -0.009212 0.015921 9.52134 5.57022 2.17961 0.002426 0.000426 -0.020928 0.18339 10.42350 2.01710 -0.022567 -0.026067 0.002391 4.71518 3.07120 1.55168 -0.000343 0.009950 -0.005272 4.33433 13.06041 2.36055 0.027932 -0.002104 0.001958 2.01921 7.96607 5.72028 0.004529 -0.002889 -0.001132 8.30321 8.70888 6.98028 -0.001745 0.001090 0.010382 2.80428 14.55657 6.28081 0.000539 0.004425 -0.005957 2.71601 2.14129 6.39412 0.005071 -0.005455 0.001487 6.59227 0.06123 5.16820 -0.006947 0.005508 0.002942 0.51618 0.10341 3.13049 -0.008806 0.005834 -0.005094 5.88564 6.00630 3.49126 0.002130 0.000679 0.007282 5.34970 9.46355 3.57850 0.001055 -0.003230 -0.003032 4.24111 11.87105 8.75019 -0.000164 0.014153 -0.000492 4.71994 4.64609 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0.000007 -0.000126 7.89130 1.33160 22.33343 -0.001614 0.006677 -0.013483 5.03948 15.22689 9.26719 -0.007154 -0.032089 0.032405 3.82312 14.51918 9.94411 0.018733 -0.001133 0.006502 1.37987 2.58133 4.96562 -0.017087 0.009410 -0.009482 1.78626 13.61028 4.53941 0.005050 0.006813 -0.000553 0.54859 2.07823 3.73050 -0.003688 0.016501 0.008451 0.73697 14.35515 3.65873 -0.000901 0.003494 0.002501 6.25116 7.50331 0.41052 0.009732 0.007264 -0.001705 5.14695 9.06045 1.52426 0.006541 -0.005738 -0.012593 7.76189 7.06957 0.64173 0.000320 0.000971 -0.000759 5.30177 9.57070 0.05774 -0.011741 -0.006531 -0.003210 0.61839 1.24921 0.15351 -0.006297 0.003421 -0.002494 0.05285 14.28173 0.14086 -0.004033 -0.005288 -0.002258 2.21952 1.27642 0.19559 -0.001123 0.002368 0.001494 1.24794 15.35589 0.19055 -0.002802 -0.001236 0.010921 7.32882 1.91945 4.40290 -0.008233 -0.001958 0.000365 7.52106 14.31258 3.89477 -0.002197 0.006000 -0.000666 6.98403 2.93772 3.24981 -0.012862 0.002761 -0.011933 7.00577 13.17826 2.91198 -0.004784 -0.000272 -0.007780 5.85885 0.03913 7.40398 -0.007815 0.003509 -0.004169 4.31970 15.99116 7.37338 0.002582 0.000173 0.005220 ----------------------------------------------------------------------------------- total drift: 0.004016 0.034435 -0.019098 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7870072185 eV energy without entropy= -680.7870072185 energy(sigma->0) = -680.78700722 d Force = 0.7722355E-04[ 0.361E-04, 0.118E-03] d Energy = 0.8373453E-04-0.651E-05 d Force =-0.3081214E+00[-0.308E+00,-0.308E+00] d Ewald =-0.3081215E+00 0.138E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4436903E-03 (-0.7153713E-02) number of electron 559.9999999 magnetization augmentation part 34.7837050 magnetization free energy = -0.671212568405E+03 energy without entropy= -0.671212568405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1482583E-03 (-0.1806982E-03) number of electron 559.9999999 magnetization augmentation part 34.7833170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9717 0.9717 free energy = -0.671212716663E+03 energy without entropy= -0.671212716663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1163047E-04 (-0.5454629E-05) number of electron 559.9999999 magnetization augmentation part 34.7834485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 1.0657 1.6920 free energy = -0.671212705033E+03 energy without entropy= -0.671212705033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2864435E-05 (-0.3291374E-05) number of electron 559.9999999 magnetization augmentation part 34.7834485 magnetization free energy = -0.671212702169E+03 energy without entropy= -0.671212702169E+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 -39.0871 2 -39.1874 3 -38.4755 4 -38.9260 5 -38.4997 6 -38.6933 7 -38.8047 8 -38.6397 9 -43.0431 10 -42.7668 11 -42.9810 12 -43.5107 13 -43.6630 14 -43.5823 15 -43.3728 16 -43.4217 17 -98.3997 18 -98.3978 19 -98.3419 20 -98.6924 21 -98.9583 22 -98.3252 23 -97.9842 24 -97.7649 25 -97.5806 26 -96.9990 27 -96.8063 28 -97.5211 29 -96.8780 30 -96.6471 31 -97.6428 32 -97.2136 33 -78.1944 34 -78.0682 35 -77.9171 36 -78.1400 37 -78.2843 38 -77.8001 39 -77.7093 40 -78.0269 41 -77.6941 42 -78.4625 43 -78.1389 44 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-42.0081 126 -42.2693 127 -41.8112 128 -41.5986 129 -42.4323 130 -42.3673 E-fermi : -3.4830 XC(G=0): -4.1607 alpha+bet : -3.3226 Fermi energy: -3.4829891358 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9124 2.00000 2 -31.8197 2.00000 3 -31.6533 2.00000 4 -31.5402 2.00000 5 -31.4077 2.00000 6 -31.3768 2.00000 7 -31.2400 2.00000 8 -31.2286 2.00000 9 -27.3977 2.00000 10 -27.0663 2.00000 11 -26.8460 2.00000 12 -26.7404 2.00000 13 -26.6967 2.00000 14 -26.6631 2.00000 15 -26.2912 2.00000 16 -26.1904 2.00000 17 -24.3430 2.00000 18 -24.1249 2.00000 19 -24.1139 2.00000 20 -23.9907 2.00000 21 -23.9411 2.00000 22 -23.8787 2.00000 23 -23.7634 2.00000 24 -23.7358 2.00000 25 -23.6346 2.00000 26 -23.6212 2.00000 27 -23.4567 2.00000 28 -23.4393 2.00000 29 -23.4182 2.00000 30 -23.4075 2.00000 31 -23.3942 2.00000 32 -23.3781 2.00000 33 -23.2211 2.00000 34 -23.1841 2.00000 35 -23.1773 2.00000 36 -23.1762 2.00000 37 -23.0715 2.00000 38 -22.9909 2.00000 39 -22.9403 2.00000 40 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-.239E-03 -.180E-03 ----------------------------------------------------------------------------------------------- 0.483E+02 -.796E+01 0.161E+02 -.902E-12 -.920E-12 -.920E-12 -.483E+02 0.799E+01 -.161E+02 -.914E-02 -.540E-02 -.477E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23427 8.22994 3.90945 0.004410 -0.000352 0.003843 5.36783 7.90467 6.44082 0.002227 0.000165 -0.004427 5.59403 13.13710 6.00854 -0.002112 0.001594 0.000734 5.76196 2.87744 6.68206 -0.000339 -0.005595 0.004765 0.06028 0.07592 6.19572 -0.002478 0.005073 0.000914 3.73870 0.26829 3.62469 -0.010844 0.010992 0.001304 2.87983 4.81449 4.22888 0.002786 -0.002483 -0.000808 2.74580 10.86554 4.46396 -0.003183 -0.004679 0.006404 8.95677 12.21721 4.74283 -0.001406 0.001771 -0.002567 8.84851 4.03908 5.10812 0.001089 0.007042 -0.000178 1.81199 13.15927 1.66364 0.010800 -0.011344 -0.020517 1.78022 2.89198 8.53272 0.002940 -0.000652 0.003612 1.68345 7.58299 1.55033 0.001503 -0.002692 -0.000608 2.22591 8.10779 8.08383 -0.008939 -0.004442 0.000496 6.55153 4.98825 1.36974 0.001193 0.000991 0.000615 5.76931 12.84426 9.46918 -0.000830 -0.002676 0.000271 8.51354 13.45291 7.87287 0.011733 -0.001578 -0.006649 8.77516 2.64902 8.19447 0.011312 0.009892 0.012863 4.17961 10.48715 8.16045 0.009314 0.006873 -0.003900 3.78223 5.36745 8.08708 -0.001552 -0.002555 0.003270 9.52130 5.57023 2.17955 0.005521 -0.012965 -0.012302 0.18288 10.42330 2.01712 0.018021 -0.012240 0.001423 4.71521 3.07144 1.55122 -0.010784 0.012658 -0.013279 4.33441 13.06035 2.36086 0.008913 -0.005518 0.000512 2.01933 7.96597 5.72029 0.003808 -0.002455 -0.001182 8.30316 8.70903 6.98079 -0.001116 0.001772 0.008504 2.80417 14.55674 6.28042 0.000535 0.003647 -0.005502 2.71628 2.14114 6.39417 0.004144 -0.005189 0.000678 6.59194 0.06144 5.16840 -0.006297 0.005708 0.002064 0.51565 0.10355 3.13031 -0.008040 0.006889 -0.004293 5.88568 6.00625 3.49160 0.001825 -0.000001 0.004966 5.34985 9.46337 3.57841 0.001589 -0.001856 -0.001860 4.24109 11.87135 8.75002 0.001774 0.003538 -0.002974 4.72007 4.64617 8.95531 -0.010530 0.006774 -0.005887 8.94595 12.11199 8.35420 0.000083 0.008729 -0.003054 9.46923 3.91820 8.66752 -0.006296 -0.002496 -0.003557 7.04753 13.64365 8.23114 0.000984 -0.004247 0.004972 7.48364 2.44096 8.82178 -0.006097 -0.001364 0.003767 9.28579 14.54795 8.45496 -0.003610 -0.007086 0.004575 0.19073 1.58121 8.49667 -0.001748 0.009053 0.000775 5.23910 9.63410 8.74750 0.000580 0.000028 -0.002996 3.66189 6.81455 8.48266 0.003079 -0.012984 0.001402 2.82898 9.90913 8.49686 -0.002072 0.004072 0.002719 2.39186 4.77205 8.26908 0.014206 0.005864 -0.002387 8.59328 13.50455 6.36985 0.004971 0.001472 0.004694 8.62754 2.71579 6.69579 0.000920 -0.000370 -0.006592 4.33334 10.57915 6.69230 -0.003151 -0.005634 0.003124 4.18864 5.29647 6.66510 0.004643 0.000062 0.005606 0.58400 7.24222 8.81372 0.005415 -0.003205 -0.000819 2.90237 7.22215 22.97164 0.004346 -0.012661 0.001607 7.32133 11.06034 5.32586 -0.001835 -0.001547 0.000385 7.42068 5.22352 5.93779 0.007252 0.000132 -0.006437 2.27151 15.21903 9.24822 0.004088 -0.003291 -0.013848 2.84379 1.71295 9.73796 0.001685 -0.007352 -0.005968 6.91064 11.29777 10.02603 0.006958 0.004731 0.000127 7.24547 5.68215 8.48222 0.005970 0.005318 0.005538 0.53846 11.15631 6.14312 -0.005018 -0.003296 -0.006623 0.74705 5.13902 6.07520 -0.003909 -0.003854 0.008287 3.25504 7.39011 2.80818 -0.002883 -0.002854 0.004990 4.55702 4.50276 1.03721 0.001485 0.020187 -0.013794 3.44723 11.91557 1.90014 0.010128 0.000176 0.004861 8.57964 4.69582 1.44792 -0.002237 -0.006387 -0.001256 8.59058 9.80139 1.47042 -0.008094 0.001386 -0.001223 1.34716 5.30194 1.89086 -0.000721 0.000334 0.002055 0.52963 11.69003 1.32172 0.000504 0.003335 -0.006376 9.32278 7.01400 1.71534 -0.002666 0.014162 0.000619 1.37381 9.48361 1.94489 -0.012996 -0.003515 0.003200 4.19284 2.07493 0.63291 -0.002926 -0.007814 -0.025784 3.54886 14.27891 1.89339 -0.000425 -0.010415 0.003613 6.26755 2.98418 1.66247 0.028019 -0.001888 0.003064 5.68695 13.00476 1.79748 -0.008197 0.003579 0.006612 9.23081 5.52189 3.63677 -0.002513 -0.004547 0.010678 0.00656 10.71896 3.48994 -0.005212 -0.000447 -0.001575 4.16440 2.93117 2.91544 -0.019697 0.001115 0.019569 4.35816 13.06896 3.84327 -0.001299 -0.002580 0.000888 8.33473 1.43037 0.19161 -0.003117 0.005833 -0.003199 4.81651 14.51293 9.95097 -0.003553 0.013469 -0.005268 0.73646 2.89246 4.27291 -0.007450 -0.002892 -0.000796 1.07680 13.40504 3.86632 0.003733 0.007500 0.004003 6.87405 6.72431 0.37959 -0.007210 0.005627 0.001915 5.09564 8.76610 0.56827 0.000356 -0.003359 0.002550 1.44069 0.79517 22.84949 0.005306 -0.001403 0.002782 1.00080 14.36273 0.33102 -0.000431 -0.001874 -0.002292 7.41072 2.87544 4.14852 -0.004321 0.005077 0.001942 7.69161 13.38580 3.61484 -0.000961 -0.013488 -0.007233 5.06480 0.20808 7.96332 -0.000075 -0.003657 -0.007357 9.34661 7.54007 8.35989 0.000041 -0.007102 0.004311 0.56103 6.26977 8.90571 -0.004980 0.001663 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-0.000107 0.005175 4.01799 6.77517 2.67213 -0.007743 0.002849 0.000097 7.66934 1.87047 0.76377 0.000923 -0.000241 -0.000596 7.89155 1.33221 22.33304 0.006673 0.008614 0.002561 5.03942 15.22652 9.26758 -0.000425 -0.006068 0.009214 3.82342 14.51914 9.94419 0.009277 0.000948 0.005256 1.37937 2.58153 4.96548 -0.002748 0.000212 0.004326 1.78657 13.61038 4.53887 -0.006085 0.004417 -0.010695 0.54826 2.07844 3.73061 -0.005496 0.001801 0.000380 0.73681 14.35551 3.65865 -0.001554 0.005964 0.000158 6.25150 7.50377 0.41051 0.008558 0.004824 -0.001671 5.14717 9.06035 1.52410 0.006894 -0.001631 -0.002465 7.76183 7.06979 0.64180 0.006621 0.001882 0.000707 5.30118 9.57046 0.05757 -0.010482 -0.002514 -0.004373 0.61840 1.24914 0.15331 0.005072 -0.003275 -0.006752 0.05272 14.28140 0.14070 -0.008335 -0.004981 -0.002958 2.21965 1.27650 0.19548 -0.000454 0.001965 0.001331 1.24783 15.35570 0.19103 -0.003565 -0.001955 0.009989 7.32837 1.91964 4.40289 -0.006575 0.002965 0.001190 7.52100 14.31259 3.89468 -0.002218 0.011089 0.001352 6.98357 2.93788 3.24982 -0.006551 0.004263 -0.000346 7.00561 13.17827 2.91181 0.004253 0.002598 0.001747 5.85866 0.03926 7.40366 -0.006566 0.002889 -0.006036 4.31954 15.99123 7.37346 0.001227 -0.000106 0.003072 ----------------------------------------------------------------------------------- total drift: -0.001411 0.025082 -0.017609 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7874613553 eV energy without entropy= -680.7874613553 energy(sigma->0) = -680.78746136 d Force = 0.4382077E-03[ 0.290E-03, 0.586E-03] d Energy = 0.4541368E-03-0.159E-04 d Force =-0.1336876E+01[-0.134E+01,-0.134E+01] d Ewald =-0.1336877E+01 0.113E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000454 1 .order -0.000438 -0.000586 -0.000290 (g-gl).g = 0.117E-02 g.g = 0.152E-02 gl.gl = 0.171E-02 g(Force) = 0.152E-02 g(Stress)= 0.000E+00 ortho = 0.192E-03 gamma = 0.68781 trial = 0.35437 opt step = 0.70167 (harmonic = 0.70167) maximal distance =0.00119345 next E = -680.787588 (d E = -0.00058) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1772325E-03 (-0.6931235E-02) number of electron 559.9999999 magnetization augmentation part 34.7845502 magnetization free energy = -0.671212882265E+03 energy without entropy= -0.671212882265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1482919E-03 (-0.1806533E-03) number of electron 559.9999999 magnetization augmentation part 34.7841299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9724 0.9724 free energy = -0.671213030557E+03 energy without entropy= -0.671213030557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1317788E-04 (-0.5213272E-05) number of electron 559.9999999 magnetization augmentation part 34.7842603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 1.0430 1.7595 free energy = -0.671213017379E+03 energy without entropy= -0.671213017379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2707369E-05 (-0.3809254E-05) number of electron 559.9999999 magnetization augmentation part 34.7842603 magnetization free energy = -0.671213014672E+03 energy without entropy= -0.671213014672E+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 -39.0879 2 -39.1867 3 -38.4753 4 -38.9256 5 -38.4994 6 -38.6937 7 -38.8050 8 -38.6394 9 -43.0426 10 -42.7665 11 -42.9777 12 -43.5100 13 -43.6635 14 -43.5838 15 -43.3737 16 -43.4234 17 -98.3984 18 -98.3975 19 -98.3423 20 -98.6903 21 -98.9593 22 -98.3253 23 -97.9849 24 -97.7649 25 -97.5814 26 -96.9987 27 -96.8057 28 -97.5198 29 -96.8778 30 -96.6450 31 -97.6421 32 -97.2130 33 -78.1934 34 -78.0683 35 -77.9156 36 -78.1373 37 -78.2845 38 -77.8005 39 -77.7095 40 -78.0261 41 -77.6943 42 -78.4606 43 -78.1407 44 -78.6343 45 -78.0780 46 -78.1423 47 -77.7257 48 -78.1032 49 -79.5646 50 -79.5619 51 -78.9580 52 -78.6248 53 -78.7547 54 -79.2267 55 -78.8234 56 -78.3778 57 -78.7586 58 -78.9953 59 -79.4989 60 -77.7180 61 -77.4411 62 -78.6340 63 -77.5149 64 -78.4138 65 -78.0107 66 -78.6659 67 -78.0969 68 -77.3882 69 -77.4431 70 -77.9101 71 -77.3754 72 -78.5673 73 -78.0398 74 -77.5354 75 -77.3270 76 -77.8505 77 -79.0133 78 -78.7273 79 -79.3826 80 -79.0982 81 -79.4828 82 -77.8380 83 -78.4246 84 -78.5944 85 -78.6690 86 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------------------------------------------------------------------------------------- Total -5.20096 -2.80573 -2.60806 -2.16148 0.11024 0.07318 in kB -2.35010 -1.26779 -1.17847 -0.97668 0.04981 0.03307 external pressure = -1.60 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.677E+02 -.290E+02 0.237E+03 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-0.007553 0.73665 14.35586 3.65858 -0.002161 0.008289 -0.002184 6.25182 7.50421 0.41050 0.007258 0.002559 -0.001515 5.14738 9.06025 1.52394 0.007198 0.002360 0.007602 7.76177 7.07001 0.64188 0.012781 0.002778 0.002181 5.30061 9.57022 0.05740 -0.009386 0.001358 -0.005439 0.61841 1.24908 0.15312 0.016312 -0.009956 -0.010853 0.05259 14.28108 0.14055 -0.012341 -0.004700 -0.003540 2.21977 1.27659 0.19536 0.000290 0.001412 0.001198 1.24772 15.35552 0.19149 -0.004407 -0.002894 0.009054 7.32793 1.91982 4.40289 -0.004928 0.007768 0.002015 7.52095 14.31260 3.89459 -0.002202 0.016001 0.003292 6.98313 2.93804 3.24984 -0.000123 0.005589 0.011441 7.00545 13.17827 2.91165 0.013073 0.005382 0.010998 5.85848 0.03940 7.40335 -0.005058 0.002189 -0.007962 4.31938 15.99131 7.37353 -0.000165 -0.000491 0.000847 ----------------------------------------------------------------------------------- total drift: -0.005447 0.022028 -0.015740 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7876457699 eV energy without entropy= -680.7876457699 energy(sigma->0) = -680.78764577 d Force = 0.1529882E-03[ 0.216E-04, 0.284E-03] d Energy = 0.1844145E-03-0.314E-04 d Force =-0.1309991E+01[-0.131E+01,-0.131E+01] d Ewald =-0.1309990E+01-0.100E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3018528E-03 (-0.5179919E-02) number of electron 559.9999998 magnetization augmentation part 34.7845745 magnetization free energy = -0.671213319232E+03 energy without entropy= -0.671213319232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1175659E-03 (-0.1425242E-03) number of electron 559.9999998 magnetization augmentation part 34.7845188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9281 0.9281 free energy = -0.671213436798E+03 energy without entropy= -0.671213436798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8623145E-05 (-0.3965976E-05) number of electron 559.9999998 magnetization augmentation part 34.7845188 magnetization free energy = -0.671213428175E+03 energy without entropy= -0.671213428175E+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 -39.0877 2 -39.1864 3 -38.4750 4 -38.9250 5 -38.4990 6 -38.6937 7 -38.8050 8 -38.6394 9 -43.0424 10 -42.7655 11 -42.9767 12 -43.5105 13 -43.6641 14 -43.5842 15 -43.3740 16 -43.4238 17 -98.3981 18 -98.3973 19 -98.3423 20 -98.6899 21 -98.9594 22 -98.3256 23 -97.9857 24 -97.7648 25 -97.5819 26 -96.9983 27 -96.8044 28 -97.5198 29 -96.8777 30 -96.6446 31 -97.6412 32 -97.2132 33 -78.1955 34 -78.0682 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15.35534 0.19196 -0.004626 -0.001822 0.007676 7.32752 1.92006 4.40291 -0.003858 0.009700 0.002403 7.52088 14.31278 3.89456 0.000715 0.001263 -0.000949 6.98277 2.93823 3.24998 -0.000280 0.006553 0.010312 7.00547 13.17834 2.91165 0.008036 0.003269 0.005894 5.85828 0.03953 7.40302 -0.002103 0.001084 -0.010239 4.31925 15.99136 7.37360 -0.003099 -0.001718 -0.001992 ----------------------------------------------------------------------------------- total drift: -0.005710 0.023959 -0.013516 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7879919143 eV energy without entropy= -680.7879919143 energy(sigma->0) = -680.78799191 d Force = 0.3333123E-03[ 0.273E-03, 0.394E-03] d Energy = 0.3461444E-03-0.128E-04 d Force =-0.6996252E-02[-0.691E-02,-0.708E-02] d Ewald =-0.6997480E-02 0.123E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000346 1 .order -0.000333 -0.000394 -0.000273 (g-gl).g = 0.176E-02 g.g = 0.158E-02 gl.gl = 0.152E-02 g(Force) = 0.158E-02 g(Stress)= 0.000E+00 ortho = 0.622E-04 gamma = 1.15385 trial = 0.23761 opt step = 0.77515 (harmonic = 0.77515) maximal distance =0.00191039 next E = -680.788288 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1063490E-03 (-0.2622669E-01) number of electron 559.9999998 magnetization augmentation part 34.7848719 magnetization free energy = -0.671213330449E+03 energy without entropy= -0.671213330449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5635589E-03 (-0.6875411E-03) number of electron 559.9999998 magnetization augmentation part 34.7849048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9529 0.9529 free energy = -0.671213894008E+03 energy without entropy= -0.671213894008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3991937E-04 (-0.2025952E-04) number of electron 559.9999998 magnetization augmentation part 34.7847588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 1.0980 1.7404 free energy = -0.671213854089E+03 energy without entropy= -0.671213854089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1127989E-04 (-0.1489040E-04) number of electron 559.9999998 magnetization augmentation part 34.7848601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3033 2.0433 0.9333 0.9333 free energy = -0.671213842809E+03 energy without entropy= -0.671213842809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2335590E-05 (-0.2765577E-05) number of electron 559.9999998 magnetization augmentation part 34.7848601 magnetization free energy = -0.671213840473E+03 energy without entropy= -0.671213840473E+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 -39.0855 2 -39.1850 3 -38.4736 4 -38.9222 5 -38.4981 6 -38.6940 7 -38.8055 8 -38.6400 9 -43.0426 10 -42.7610 11 -42.9748 12 -43.5136 13 -43.6671 14 -43.5854 15 -43.3752 16 -43.4251 17 -98.3959 18 -98.3967 19 -98.3423 20 -98.6855 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102475.12928101477.55334************ 687.28882 -47.11285 590.27581 Hartree111492.59905110696.33492************ 430.19078 -35.88570 294.78238 E(xc) -2505.93374 -2506.58901 -2507.56965 0.77551 0.45913 2.02932 Local ************************207685.83377 -1085.10547 98.79330 -805.60860 n-local -668.95033 -677.74090 -681.49021 5.68328 -0.98358 0.85483 augment 153.99371 156.83420 165.10596 -1.82717 -0.66759 -4.73242 Kinetic 10166.43322 10220.57719 10313.76271 -39.50219 -14.78559 -77.98349 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.18432 -10.79969 -8.17830 0.25225 0.25415 0.51001 ------------------------------------------------------------------------------------- Total -5.25137 -2.74563 -2.62919 -2.24419 0.07127 0.12784 in kB -2.37288 -1.24064 -1.18802 -1.01406 0.03221 0.05777 external pressure = -1.60 kB Pullay stress = 0.00 kB VOLUME and 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1.24854 0.15223 0.003271 -0.001804 -0.004471 0.05180 14.28007 0.14003 0.008965 -0.000788 0.001305 2.22011 1.27686 0.19512 -0.002752 -0.001514 -0.000490 1.24728 15.35494 0.19303 -0.005243 0.000319 0.004832 7.32660 1.92059 4.40296 -0.002087 0.014400 0.003251 7.52073 14.31321 3.89448 0.007424 -0.033222 -0.011073 6.98197 2.93866 3.25031 -0.000601 0.008785 0.007977 7.00553 13.17849 2.91164 -0.003533 -0.001697 -0.005829 5.85783 0.03983 7.40226 0.004263 -0.001179 -0.015238 4.31896 15.99147 7.37375 -0.009664 -0.004421 -0.008339 ----------------------------------------------------------------------------------- total drift: -0.006475 0.029467 -0.009413 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7882500722 eV energy without entropy= -680.7882500722 energy(sigma->0) = -680.78825007 d Force = 0.2660180E-03[-0.855E-04, 0.618E-03] d Energy = 0.2581580E-03 0.786E-05 d Force =-0.1521399E-01[-0.148E-01,-0.156E-01] d Ewald =-0.1521298E-01-0.100E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1466002E-03 (-0.2552125E-02) number of electron 559.9999998 magnetization augmentation part 34.7846864 magnetization free energy = -0.671213989409E+03 energy without entropy= -0.671213989409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5796117E-04 (-0.6616814E-04) number of electron 559.9999998 magnetization augmentation part 34.7847378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8464 0.8464 free energy = -0.671214047370E+03 energy without entropy= -0.671214047370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2689536E-05 (-0.1432875E-05) number of electron 559.9999998 magnetization augmentation part 34.7847378 magnetization free energy = -0.671214044681E+03 energy without entropy= -0.671214044681E+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 -39.0853 2 -39.1847 3 -38.4732 4 -38.9217 5 -38.4978 6 -38.6942 7 -38.8058 8 -38.6399 9 -43.0423 10 -42.7604 11 -42.9744 12 -43.5135 13 -43.6672 14 -43.5856 15 -43.3752 16 -43.4251 17 -98.3957 18 -98.3964 19 -98.3421 20 -98.6854 21 -98.9609 22 -98.3258 23 -97.9918 24 -97.7638 25 -97.5835 26 -96.9967 27 -96.7992 28 -97.5188 29 -96.8765 30 -96.6421 31 -97.6383 32 -97.2132 33 -78.1990 34 -78.0638 35 -77.9164 36 -78.1450 37 -78.2739 38 -77.7946 39 -77.7065 40 -78.0288 41 -77.6963 42 -78.4562 43 -78.1326 44 -78.6339 45 -78.0806 46 -78.1328 47 -77.7263 48 -78.0961 49 -79.5638 50 -79.5647 51 -78.9558 52 -78.6214 53 -78.7477 54 -79.2259 55 -78.8241 56 -78.3744 57 -78.7589 58 -78.9943 59 -79.5011 60 -77.7325 61 -77.4447 62 -78.6387 63 -77.5013 64 -78.4218 65 -78.0147 66 -78.6590 67 -78.1090 68 -77.3972 69 -77.4408 70 -77.9077 71 -77.3720 72 -78.5658 73 -78.0371 74 -77.5368 75 -77.3254 76 -77.8497 77 -79.0164 78 -78.7268 79 -79.3733 80 -79.0948 81 -79.4832 82 -77.8392 83 -78.4279 84 -78.5901 85 -78.6677 86 -78.8810 87 -42.5068 88 -43.2509 89 -42.6931 90 -43.2352 91 -42.3824 92 -42.4562 93 -42.2804 94 -41.5173 95 -41.9315 96 -41.9296 97 -42.0868 98 -43.1393 99 -42.0894 100 -42.0132 101 -41.9008 102 -41.7675 103 -42.3915 104 -42.5845 105 -41.8581 106 -42.4791 107 -42.7357 108 -43.0014 109 -41.4735 110 -42.0037 111 -42.0048 112 -42.3844 113 -42.2476 114 -42.6170 115 -41.9681 116 -41.9743 117 -42.2945 118 -42.4329 119 -42.5500 120 -43.2710 121 -41.2333 122 -42.5191 123 -41.5169 124 -40.7771 125 -42.0017 126 -42.2569 127 -41.8060 128 -41.6007 129 -42.4287 130 -42.3651 E-fermi : -3.4830 XC(G=0): -4.1551 alpha+bet : -3.3226 Fermi energy: -3.4829765403 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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0.00000 300 3.1870 0.00000 301 3.2179 0.00000 302 3.2375 0.00000 303 3.2592 0.00000 304 3.3347 0.00000 305 3.3832 0.00000 306 3.3972 0.00000 307 3.4163 0.00000 308 3.4895 0.00000 309 3.4921 0.00000 310 3.5486 0.00000 311 3.6044 0.00000 312 3.6078 0.00000 313 3.6379 0.00000 314 3.6419 0.00000 315 3.6802 0.00000 316 3.7072 0.00000 317 3.7630 0.00000 318 3.7757 0.00000 319 3.8228 0.00000 320 3.8619 0.00000 321 3.9161 0.00000 322 3.9424 0.00000 323 3.9928 0.00000 324 4.0200 0.00000 325 4.0396 0.00000 326 4.0659 0.00000 327 4.1120 0.00000 328 4.1409 0.00000 329 4.1667 0.00000 330 4.2123 0.00000 331 4.2475 0.00000 332 4.2703 0.00000 333 4.2773 0.00000 334 4.2997 0.00000 335 4.3298 0.00000 336 4.3558 0.00000 337 4.3866 0.00000 338 4.4035 0.00000 339 4.4328 0.00000 340 4.4453 0.00000 341 4.4770 0.00000 342 4.4800 0.00000 343 4.5046 0.00000 344 4.5347 0.00000 345 4.5669 0.00000 346 4.5792 0.00000 347 4.6027 0.00000 348 4.6261 0.00000 349 4.6376 0.00000 350 4.6697 0.00000 351 4.6810 0.00000 352 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-22.5714 2.00000 48 -22.5660 2.00000 49 -22.5134 2.00000 50 -22.5087 2.00000 51 -22.4799 2.00000 52 -22.4257 2.00000 53 -22.4217 2.00000 54 -22.3871 2.00000 55 -22.3583 2.00000 56 -22.3510 2.00000 57 -22.2799 2.00000 58 -22.2182 2.00000 59 -22.1687 2.00000 60 -21.9693 2.00000 61 -21.8455 2.00000 62 -21.7066 2.00000 63 -17.3410 2.00000 64 -17.2273 2.00000 65 -17.2065 2.00000 66 -16.8898 2.00000 67 -16.6631 2.00000 68 -16.4775 2.00000 69 -16.4023 2.00000 70 -16.3119 2.00000 71 -15.4824 2.00000 72 -15.4064 2.00000 73 -15.3566 2.00000 74 -15.3547 2.00000 75 -15.3232 2.00000 76 -15.2583 2.00000 77 -15.1687 2.00000 78 -15.1621 2.00000 79 -15.1547 2.00000 80 -15.1240 2.00000 81 -15.0693 2.00000 82 -15.0309 2.00000 83 -14.9636 2.00000 84 -14.9254 2.00000 85 -14.9183 2.00000 86 -14.8977 2.00000 87 -14.8894 2.00000 88 -14.8509 2.00000 89 -14.8337 2.00000 90 -14.7936 2.00000 91 -14.7720 2.00000 92 -14.7406 2.00000 93 -14.7179 2.00000 94 -14.6900 2.00000 95 -13.0526 2.00000 96 -12.9817 2.00000 97 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-4.9220 2.00000 246 -4.8940 2.00000 247 -4.8189 2.00000 248 -4.8091 2.00000 249 -4.7741 2.00000 250 -4.7493 2.00000 251 -4.7326 2.00000 252 -4.6954 2.00000 253 -4.6807 2.00000 254 -4.6526 2.00000 255 -4.6184 2.00000 256 -4.5898 2.00000 257 -4.5678 2.00000 258 -4.5557 2.00000 259 -4.5496 2.00000 260 -4.5348 2.00000 261 -4.5174 2.00000 262 -4.4928 2.00000 263 -4.4676 2.00000 264 -4.4364 2.00000 265 -4.3990 2.00000 266 -4.3948 2.00000 267 -4.3728 2.00000 268 -4.3617 2.00000 269 -4.3210 2.00000 270 -4.3157 2.00000 271 -4.2301 2.00000 272 -4.2158 2.00000 273 -4.1868 2.00000 274 -4.1291 2.00000 275 -4.0953 2.00000 276 -4.0657 2.00000 277 -4.0374 2.00000 278 -3.8845 2.00000 279 -3.8400 2.00000 280 -3.7290 2.00000 281 1.2202 0.00000 282 1.3655 0.00000 283 1.4388 0.00000 284 1.6579 0.00000 285 1.9278 0.00000 286 2.0296 0.00000 287 2.1200 0.00000 288 2.1726 0.00000 289 2.2769 0.00000 290 2.4280 0.00000 291 2.4605 0.00000 292 2.5060 0.00000 293 2.5836 0.00000 294 2.6712 0.00000 295 2.8242 0.00000 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-.630E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23531 8.22952 3.91055 0.002898 -0.000787 0.002967 5.36862 7.90491 6.43976 0.000680 -0.003868 -0.000800 5.59320 13.13762 6.00877 -0.000430 0.002939 0.004343 5.76206 2.87630 6.68371 0.001783 -0.000875 0.004937 0.05958 0.07745 6.19588 -0.001678 0.002055 0.000696 3.73630 0.27100 3.62549 -0.012074 0.005888 0.000381 2.88030 4.81367 4.22851 -0.000159 0.000083 0.006309 2.74521 10.86377 4.46513 -0.002594 -0.000787 0.003574 8.95643 12.21703 4.74228 -0.001154 0.005100 -0.003527 8.84904 4.04030 5.10768 -0.009675 0.000159 0.005835 1.81324 13.15676 1.66032 0.008913 -0.001740 -0.003305 1.78055 2.89246 8.53244 0.014013 -0.002773 0.005974 1.68474 7.58196 1.55021 -0.011399 -0.002439 0.006094 2.22503 8.10841 8.08323 0.007843 -0.012542 0.010194 6.55138 4.98789 1.36988 0.007422 0.017279 0.002396 5.76965 12.84401 9.46950 0.005966 0.006337 -0.005244 8.51483 13.45289 7.87248 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-0.004333 -0.007966 ----------------------------------------------------------------------------------- total drift: -0.008631 0.026167 -0.008341 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7884397061 eV energy without entropy= -680.7884397061 energy(sigma->0) = -680.78843971 d Force = 0.1894716E-03[ 0.174E-03, 0.205E-03] d Energy = 0.1896339E-03-0.162E-06 d Force = 0.4277134E+00[ 0.428E+00, 0.428E+00] d Ewald = 0.4277134E+00-0.343E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000190 1 .order -0.000189 -0.000205 -0.000174 (g-gl).g = 0.310E-02 g.g = 0.277E-02 gl.gl = 0.158E-02 g(Force) = 0.277E-02 g(Stress)= 0.000E+00 ortho =-0.159E-03 gamma = 1.95750 trial = 0.08322 opt step = 0.33289 (harmonic = 0.56106) maximal distance =0.00172376 next E = -680.788940 (d E = -0.00069) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8013150E-05 (-0.2293850E-01) number of electron 559.9999998 magnetization augmentation part 34.7841826 magnetization free energy = -0.671214039357E+03 energy without entropy= -0.671214039357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4878736E-03 (-0.5682928E-03) number of electron 559.9999998 magnetization augmentation part 34.7844012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8444 0.8444 free energy = -0.671214527231E+03 energy without entropy= -0.671214527231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2357998E-04 (-0.1477052E-04) number of electron 559.9999998 magnetization augmentation part 34.7842959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2699 1.2699 1.2699 free energy = -0.671214503651E+03 energy without entropy= -0.671214503651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8623865E-05 (-0.1119279E-04) number of electron 559.9999998 magnetization augmentation part 34.7842675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2325 1.8533 0.9369 0.9073 free energy = -0.671214495027E+03 energy without entropy= -0.671214495027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4401300E-06 (-0.1847246E-05) number of electron 559.9999998 magnetization augmentation part 34.7842675 magnetization free energy = -0.671214494587E+03 energy without entropy= -0.671214494587E+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 -39.0857 2 -39.1841 3 -38.4726 4 -38.9219 5 -38.4975 6 -38.6961 7 -38.8070 8 -38.6396 9 -43.0413 10 -42.7597 11 -42.9733 12 -43.5133 13 -43.6657 14 -43.5871 15 -43.3744 16 -43.4250 17 -98.3946 18 -98.3963 19 -98.3416 20 -98.6849 21 -98.9608 22 -98.3265 23 -97.9953 24 -97.7640 25 -97.5847 26 -96.9957 27 -96.7971 28 -97.5190 29 -96.8765 30 -96.6413 31 -97.6374 32 -97.2141 33 -78.2000 34 -78.0611 35 -77.9149 36 -78.1440 37 -78.2729 38 -77.7975 39 -77.7046 40 -78.0275 41 -77.6956 42 -78.4557 43 -78.1316 44 -78.6340 45 -78.0803 46 -78.1317 47 -77.7247 48 -78.0966 49 -79.5637 50 -79.5640 51 -78.9547 52 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----------------------------------------------------------------------------------------------- 0.480E+02 -.808E+01 0.166E+02 -.306E-12 0.320E-12 0.262E-11 -.480E+02 0.810E+01 -.166E+02 -.220E-02 -.712E-03 -.571E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23577 8.22935 3.91105 0.002527 -0.000542 0.003480 5.36896 7.90496 6.43931 -0.000013 -0.004210 0.000148 5.59286 13.13787 6.00892 0.000407 0.003037 0.005873 5.76211 2.87580 6.68443 0.002372 0.000479 0.005599 0.05928 0.07811 6.19595 -0.001761 0.001491 0.001150 3.73517 0.27221 3.62581 -0.011724 0.004178 -0.000361 2.88050 4.81333 4.22842 -0.001744 0.001165 0.008154 2.74494 10.86304 4.46567 -0.003140 0.000449 0.002687 8.95627 12.21703 4.74202 -0.000887 0.005797 -0.003813 8.84915 4.04084 5.10756 -0.013858 -0.003528 0.008412 1.81391 13.15569 1.65886 0.005128 -0.000175 0.002433 1.78085 2.89262 8.53242 0.013312 -0.003496 0.005829 1.68514 7.58153 1.55023 -0.015222 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-0.025086 -0.009145 6.98099 2.93932 3.25083 -0.005712 0.010406 -0.004988 7.00554 13.17865 2.91154 -0.009086 -0.002608 -0.010215 5.85734 0.04017 7.40109 0.003182 -0.001750 -0.014137 4.31845 15.99154 7.37380 -0.008318 -0.004137 -0.006875 ----------------------------------------------------------------------------------- total drift: -0.016746 0.021932 -0.006250 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7888444269 eV energy without entropy= -680.7888444269 energy(sigma->0) = -680.78884443 d Force = 0.4051466E-03[ 0.287E-03, 0.523E-03] d Energy = 0.4047208E-03 0.426E-06 d Force = 0.1285469E+01[ 0.129E+01, 0.128E+01] d Ewald = 0.1285470E+01-0.528E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1710065E-02 (-0.9212519E-01) number of electron 559.9999997 magnetization augmentation part 34.7832465 magnetization free energy = -0.671212784962E+03 energy without entropy= -0.671212784962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2038407E-02 (-0.2332509E-02) number of electron 559.9999997 magnetization augmentation part 34.7837064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8306 0.8306 free energy = -0.671214823369E+03 energy without entropy= -0.671214823369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1027988E-03 (-0.5717498E-04) number of electron 559.9999997 magnetization augmentation part 34.7834440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2674 1.2674 1.2674 free energy = -0.671214720570E+03 energy without entropy= -0.671214720570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3948310E-04 (-0.4762953E-04) number of electron 559.9999997 magnetization augmentation part 34.7833524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2076 1.7523 1.0084 0.8620 free energy = -0.671214681087E+03 energy without entropy= -0.671214681087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4377493E-05 (-0.8235078E-05) number of electron 559.9999997 magnetization augmentation part 34.7833524 magnetization free energy = -0.671214676709E+03 energy without entropy= -0.671214676709E+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 -39.0867 2 -39.1834 3 -38.4717 4 -38.9230 5 -38.4973 6 -38.6997 7 -38.8092 8 -38.6389 9 -43.0398 10 -42.7588 11 -42.9711 12 -43.5130 13 -43.6628 14 -43.5899 15 -43.3729 16 -43.4247 17 -98.3928 18 -98.3964 19 -98.3405 20 -98.6840 21 -98.9606 22 -98.3279 23 -98.0004 24 -97.7646 25 -97.5869 26 -96.9942 27 -96.7936 28 -97.5199 29 -96.8769 30 -96.6405 31 -97.6357 32 -97.2160 33 -78.2025 34 -78.0567 35 -77.9124 36 -78.1435 37 -78.2701 38 -77.8037 39 -77.7017 40 -78.0246 41 -77.6944 42 -78.4550 43 -78.1288 44 -78.6335 45 -78.0806 46 -78.1294 47 -77.7219 48 -78.0984 49 -79.5638 50 -79.5617 51 -78.9527 52 -78.6238 53 -78.7439 54 -79.2259 55 -78.8249 56 -78.3673 57 -78.7572 58 -78.9954 59 -79.5003 60 -77.7353 61 -77.4474 62 -78.6371 63 -77.5114 64 -78.4189 65 -78.0173 66 -78.6515 67 -78.1116 68 -77.4051 69 -77.4459 70 -77.9020 71 -77.3702 72 -78.5750 73 -78.0297 74 -77.5558 75 -77.3248 76 -77.8475 77 -79.0120 78 -78.7251 79 -79.3617 80 -79.0903 81 -79.4850 82 -77.8418 83 -78.4335 84 -78.5888 85 -78.6682 86 -78.8835 87 -42.5059 88 -43.2503 89 -42.6822 90 -43.2197 91 -42.3780 92 -42.4556 93 -42.2750 94 -41.5217 95 -41.9351 96 -41.9272 97 -42.0808 98 -43.1382 99 -42.0954 100 -42.0100 101 -41.9042 102 -41.7638 103 -42.3937 104 -42.5893 105 -41.8557 106 -42.4826 107 -42.7279 108 -43.0025 109 -41.4751 110 -42.0064 111 -41.9808 112 -42.3775 113 -42.2358 114 -42.6184 115 -41.9503 116 -41.9603 117 -42.2886 118 -42.4247 119 -42.5441 120 -43.2726 121 -41.2437 122 -42.5249 123 -41.5225 124 -40.7844 125 -42.0065 126 -42.2643 127 -41.8111 128 -41.6033 129 -42.4266 130 -42.3638 E-fermi : -3.4862 XC(G=0): -4.1602 alpha+bet : -3.3226 Fermi energy: -3.4862417463 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-.957E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23671 8.22900 3.91203 0.002036 -0.000274 0.005718 5.36963 7.90506 6.43842 -0.001670 -0.004587 0.003811 5.59217 13.13837 6.00921 0.001714 0.003184 0.008534 5.76222 2.87480 6.68589 0.002837 0.004434 0.003740 0.05868 0.07941 6.19609 -0.001293 -0.001880 0.002179 3.73289 0.27461 3.62646 -0.009706 -0.003704 -0.002809 2.88091 4.81265 4.22826 -0.005157 0.003429 0.012108 2.74439 10.86157 4.46674 -0.003542 0.003975 -0.000779 8.95597 12.21704 4.74150 -0.000736 0.007223 -0.004512 8.84939 4.04191 5.10733 -0.021777 -0.010425 0.013458 1.81524 13.15355 1.65594 -0.001756 0.003319 0.014144 1.78146 2.89293 8.53239 0.012127 -0.005038 0.005414 1.68594 7.58066 1.55027 -0.022718 -0.011565 0.009828 2.22407 8.10857 8.08286 0.025125 -0.008388 0.016528 6.55146 4.98808 1.37013 0.011757 0.025201 0.001485 5.77023 12.84391 9.46967 0.012358 0.005253 -0.005555 8.51603 13.45294 7.87203 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-0.003646 -0.004692 ----------------------------------------------------------------------------------- total drift: -0.026547 0.014220 -0.003116 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7889295869 eV energy without entropy= -680.7889295869 energy(sigma->0) = -680.78892959 d Force = 0.1037809E-03[-0.367E-03, 0.575E-03] d Energy = 0.8516001E-04 0.186E-04 d Force = 0.2581410E+01[ 0.259E+01, 0.257E+01] d Ewald = 0.2581410E+01-0.110E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2475987E-03 (-0.1411281E-01) number of electron 559.9999997 magnetization augmentation part 34.7838522 magnetization free energy = -0.671214433488E+03 energy without entropy= -0.671214433488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3090682E-03 (-0.3490885E-03) number of electron 559.9999997 magnetization augmentation part 34.7837069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8209 0.8209 free energy = -0.671214742556E+03 energy without entropy= -0.671214742556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1382219E-04 (-0.8669997E-05) number of electron 559.9999997 magnetization augmentation part 34.7837410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2596 1.2596 1.2596 free energy = -0.671214728734E+03 energy without entropy= -0.671214728734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3146088E-05 (-0.6656517E-05) number of electron 559.9999997 magnetization augmentation part 34.7837410 magnetization free energy = -0.671214725588E+03 energy without entropy= -0.671214725588E+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 -39.0863 2 -39.1833 3 -38.4717 4 -38.9230 5 -38.4969 6 -38.6996 7 -38.8093 8 -38.6390 9 -43.0398 10 -42.7589 11 -42.9726 12 -43.5130 13 -43.6633 14 -43.5891 15 -43.3732 16 -43.4246 17 -98.3929 18 -98.3962 19 -98.3406 20 -98.6841 21 -98.9603 22 -98.3278 23 -97.9981 24 -97.7653 25 -97.5860 26 -96.9944 27 -96.7947 28 -97.5199 29 -96.8767 30 -96.6408 31 -97.6365 32 -97.2153 33 -78.2019 34 -78.0588 35 -77.9129 36 -78.1450 37 -78.2690 38 -77.8011 39 -77.7030 40 -78.0245 41 -77.6949 42 -78.4550 43 -78.1286 44 -78.6321 45 -78.0805 46 -78.1294 47 -77.7230 48 -78.0982 49 -79.5633 50 -79.5612 51 -78.9529 52 -78.6231 53 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0.477E+02 -.816E+01 0.168E+02 -.924E-12 -.181E-12 0.541E-11 -.478E+02 0.819E+01 -.168E+02 0.753E-02 -.508E-02 0.192E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23634 8.22913 3.91165 0.002083 -0.000492 0.004914 5.36936 7.90502 6.43877 -0.000918 -0.004385 0.002183 5.59244 13.13817 6.00910 0.001086 0.003073 0.007037 5.76218 2.87519 6.68532 0.002590 0.002784 0.004631 0.05891 0.07890 6.19604 -0.001465 -0.000682 0.001779 3.73378 0.27367 3.62621 -0.011467 -0.000308 -0.001907 2.88075 4.81291 4.22832 -0.004359 0.002744 0.010944 2.74460 10.86214 4.46632 -0.003490 0.002672 0.000319 8.95609 12.21704 4.74170 -0.000732 0.006881 -0.003957 8.84930 4.04149 5.10742 -0.018787 -0.007655 0.011519 1.81472 13.15438 1.65708 0.000471 0.001865 0.010029 1.78123 2.89281 8.53240 0.012598 -0.004566 0.005871 1.68563 7.58100 1.55026 -0.019854 -0.009751 0.008887 2.22432 8.10852 8.08296 0.020505 -0.009704 0.014985 6.55144 4.98803 1.37007 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0.006477 0.004193 7.89478 1.33801 22.33144 -0.012155 0.007220 -0.024886 5.03998 15.22689 9.26811 0.002882 -0.003394 0.003352 3.82495 14.51932 9.94527 -0.009250 0.002101 0.002533 1.37694 2.58189 4.96652 -0.019540 0.002200 -0.016068 1.78736 13.61162 4.53279 0.023890 0.013638 0.019356 0.54483 2.07816 3.73039 -0.000415 0.010664 0.014225 0.73544 14.35909 3.65768 0.008876 -0.012641 -0.009952 6.25448 7.50779 0.41028 -0.013433 0.002308 -0.000022 5.14971 9.05992 1.52400 0.002628 -0.004548 -0.010993 7.76265 7.07156 0.64260 0.001157 -0.010831 0.000174 5.29559 9.56879 0.05563 -0.007876 -0.001098 -0.000965 0.62016 1.24762 0.15066 -0.018175 0.012594 0.006312 0.05080 14.27843 0.13922 0.006406 0.002327 0.001782 2.22056 1.27724 0.19471 0.004401 0.001748 0.001824 1.24641 15.35402 0.19565 -0.007956 0.000674 -0.002338 7.32441 1.92227 4.40318 -0.001147 -0.000108 0.008080 7.52062 14.31319 3.89397 0.005215 -0.017814 -0.007530 6.98010 2.93992 3.25131 -0.010605 0.012105 -0.017157 7.00555 13.17879 2.91145 -0.014205 -0.003417 -0.014184 5.85690 0.04049 7.40002 0.001786 -0.002438 -0.012989 4.31798 15.99160 7.37384 -0.007223 -0.004010 -0.005578 ----------------------------------------------------------------------------------- total drift: -0.023615 0.027641 -0.001211 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7890173106 eV energy without entropy= -680.7890173106 energy(sigma->0) = -680.78901731 d Force = 0.4003529E-04[-0.631E-04, 0.143E-03] d Energy = 0.8772370E-04-0.477E-04 d Force =-0.1007996E+01[-0.101E+01,-0.101E+01] d Ewald =-0.1007996E+01 0.108E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4103965E-03 (-0.1203718E-01) number of electron 559.9999998 magnetization augmentation part 34.7832160 magnetization free energy = -0.671215139131E+03 energy without entropy= -0.671215139131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2732866E-03 (-0.3107171E-03) number of electron 559.9999998 magnetization augmentation part 34.7832632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9402 0.9402 free energy = -0.671215412417E+03 energy without entropy= -0.671215412417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1854939E-04 (-0.7735531E-05) number of electron 559.9999998 magnetization augmentation part 34.7833173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4414 1.0446 1.8381 free energy = -0.671215393868E+03 energy without entropy= -0.671215393868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3931251E-05 (-0.6127251E-05) number of electron 559.9999998 magnetization augmentation part 34.7833173 magnetization free energy = -0.671215389937E+03 energy without entropy= -0.671215389937E+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 -39.0873 2 -39.1831 3 -38.4720 4 -38.9235 5 -38.4976 6 -38.7001 7 -38.8090 8 -38.6391 9 -43.0398 10 -42.7599 11 -42.9718 12 -43.5122 13 -43.6628 14 -43.5899 15 -43.3733 16 -43.4244 17 -98.3935 18 -98.3964 19 -98.3403 20 -98.6863 21 -98.9595 22 -98.3281 23 -97.9963 24 -97.7666 25 -97.5862 26 -96.9939 27 -96.7960 28 -97.5195 29 -96.8771 30 -96.6398 31 -97.6361 32 -97.2149 33 -78.1990 34 -78.0618 35 -77.9111 36 -78.1398 37 -78.2740 38 -77.7997 39 -77.7035 40 -78.0259 41 -77.6937 42 -78.4556 43 -78.1321 44 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0.642E-04 -.111E-03 ----------------------------------------------------------------------------------------------- 0.478E+02 -.818E+01 0.169E+02 -.242E-12 0.867E-12 -.280E-11 -.478E+02 0.818E+01 -.169E+02 -.119E-01 0.136E-01 -.302E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23665 8.22902 3.91200 0.001863 -0.001174 0.006235 5.36956 7.90501 6.43851 -0.001012 -0.004083 0.002685 5.59224 13.13836 6.00925 0.001829 0.002979 0.008523 5.76224 2.87491 6.68582 0.002209 0.003844 0.004049 0.05871 0.07930 6.19610 -0.001443 -0.002564 0.001525 3.73296 0.27442 3.62639 -0.009998 -0.001241 -0.003045 2.88084 4.81273 4.22837 -0.004882 0.002460 0.010727 2.74440 10.86171 4.46666 -0.003302 0.002842 -0.000917 8.95598 12.21710 4.74150 -0.001209 0.008498 -0.001276 8.84919 4.04175 5.10745 -0.018359 -0.007378 0.010368 1.81514 13.15373 1.65626 -0.001612 0.001334 0.012157 1.78154 2.89286 8.53245 0.010049 -0.004382 0.005323 1.68569 7.58064 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-0.012405 -0.003481 4.01545 6.77455 2.67262 -0.001036 0.005169 0.003169 7.66954 1.87095 0.76361 -0.004140 0.004521 0.002158 7.89510 1.33888 22.33098 -0.002412 0.008718 -0.006490 5.04013 15.22709 9.26806 0.001392 -0.011026 0.009848 3.82497 14.51939 9.94545 0.002827 0.001107 0.002684 1.37648 2.58191 4.96658 -0.013866 -0.001018 -0.011041 1.78767 13.61194 4.53213 0.008612 0.008567 0.006202 0.54433 2.07813 3.73045 0.000814 0.011274 0.015260 0.73535 14.35947 3.65744 0.006725 -0.010906 -0.012394 6.25473 7.50838 0.41024 -0.008882 -0.004761 -0.000018 5.15011 9.05984 1.52394 0.001777 -0.004240 -0.010867 7.76280 7.07168 0.64270 0.008636 -0.007107 0.001984 5.29474 9.56857 0.05534 -0.007388 -0.000375 -0.000690 0.62026 1.24751 0.15033 -0.008157 0.007061 0.002730 0.05062 14.27805 0.13904 -0.000658 0.002385 0.000553 2.22072 1.27735 0.19462 0.006911 0.002431 0.002440 1.24612 15.35380 0.19626 -0.007896 -0.000201 -0.003949 7.32386 1.92268 4.40330 -0.001158 -0.003551 0.008697 7.52064 14.31301 3.89378 0.001888 0.004303 -0.000738 6.97954 2.94035 3.25140 -0.007174 0.011533 -0.010381 7.00543 13.17883 2.91127 -0.005584 0.000015 -0.004622 5.85669 0.04062 7.39935 -0.004049 -0.000898 -0.008173 4.31767 15.99159 7.37381 -0.002051 -0.001614 -0.000505 ----------------------------------------------------------------------------------- total drift: -0.020029 0.010258 0.001934 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7895898563 eV energy without entropy= -680.7895898563 energy(sigma->0) = -680.78958986 d Force = 0.5686942E-03[ 0.370E-03, 0.768E-03] d Energy = 0.5725457E-03-0.385E-05 d Force = 0.1015146E+01[ 0.102E+01, 0.101E+01] d Ewald = 0.1015146E+01 0.132E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000573 1 .order -0.000569 -0.000768 -0.000370 (g-gl).g = 0.222E-02 g.g = 0.370E-02 gl.gl = 0.277E-02 g(Force) = 0.370E-02 g(Stress)= 0.000E+00 ortho = 0.324E-03 gamma = 0.80223 trial = 0.19409 opt step = 0.37441 (harmonic = 0.37441) maximal distance =0.00173467 next E = -680.789758 (d E = -0.00074) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1479012E-03 (-0.1046126E-01) number of electron 559.9999998 magnetization augmentation part 34.7828971 magnetization free energy = -0.671215541769E+03 energy without entropy= -0.671215541769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2343443E-03 (-0.2798075E-03) number of electron 559.9999998 magnetization augmentation part 34.7829398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9464 0.9464 free energy = -0.671215776113E+03 energy without entropy= -0.671215776113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1767108E-04 (-0.7689569E-05) number of electron 559.9999998 magnetization augmentation part 34.7829640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 1.0288 1.8021 free energy = -0.671215758442E+03 energy without entropy= -0.671215758442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2784633E-05 (-0.6791969E-05) number of electron 559.9999998 magnetization augmentation part 34.7829640 magnetization free energy = -0.671215755658E+03 energy without entropy= -0.671215755658E+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 -39.0885 2 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7898696278 eV energy without entropy= -680.7898696278 energy(sigma->0) = -680.78986963 d Force = 0.2229894E-03[ 0.102E-03, 0.343E-03] d Energy = 0.2797716E-03-0.568E-04 d Force = 0.9438205E+00[ 0.944E+00, 0.943E+00] d Ewald = 0.9438207E+00-0.228E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3905322E-04 (-0.1905995E-02) number of electron 559.9999998 magnetization augmentation part 34.7828061 magnetization free energy = -0.671215797496E+03 energy without entropy= -0.671215797496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4288893E-04 (-0.5352233E-04) number of electron 559.9999998 magnetization augmentation part 34.7828159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9469 0.9469 free energy = -0.671215840385E+03 energy without entropy= -0.671215840385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3621171E-05 (-0.1484396E-05) number of electron 559.9999998 magnetization augmentation part 34.7828159 magnetization free energy = -0.671215836763E+03 energy without entropy= -0.671215836763E+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 -39.0889 2 -39.1827 3 -38.4728 4 -38.9247 5 -38.4988 6 -38.7015 7 -38.8086 8 -38.6391 9 -43.0398 10 -42.7613 11 -42.9709 12 -43.5111 13 -43.6614 14 -43.5913 15 -43.3730 16 -43.4241 17 -98.3936 18 -98.3967 19 -98.3399 20 -98.6875 21 -98.9590 22 -98.3290 23 -97.9954 24 -97.7683 25 -97.5865 26 -96.9933 27 -96.7978 28 -97.5196 29 -96.8781 30 -96.6390 31 -97.6356 32 -97.2145 33 -78.1945 34 -78.0671 35 -77.9093 36 -78.1374 37 -78.2780 38 -77.7979 39 -77.7060 40 -78.0256 41 -77.6920 42 -78.4563 43 -78.1361 44 -78.6307 45 -78.0730 46 -78.1413 47 -77.7222 48 -78.0990 49 -79.5628 50 -79.5598 51 -78.9527 52 -78.6267 53 -78.7430 54 -79.2254 55 -78.8224 56 -78.3653 57 -78.7570 58 -78.9935 59 -79.4996 60 -77.7294 61 -77.4456 62 -78.6340 63 -77.5152 64 -78.4143 65 -78.0174 66 -78.6616 67 -78.1011 68 -77.4001 69 -77.4457 70 -77.9086 71 -77.3776 72 -78.5686 73 -78.0404 74 -77.5479 75 -77.3322 76 -77.8497 77 -79.0113 78 -78.7266 79 -79.3598 80 -79.0904 81 -79.4856 82 -77.8405 83 -78.4344 84 -78.5922 85 -78.6691 86 -78.8843 87 -42.5071 88 -43.2472 89 -42.6861 90 -43.2194 91 -42.3802 92 -42.4583 93 -42.2755 94 -41.5291 95 -41.9201 96 -41.9220 97 -42.0881 98 -43.1397 99 -42.0893 100 -42.0016 101 -41.9074 102 -41.7667 103 -42.3850 104 -42.5898 105 -41.8596 106 -42.4749 107 -42.7346 108 -42.9978 109 -41.4741 110 -41.9936 111 -41.9782 112 -42.3703 113 -42.2468 114 -42.6010 115 -41.9526 116 -41.9629 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0.19708 -0.007568 -0.000976 -0.006084 7.32314 1.92322 4.40347 -0.001361 -0.008232 0.009557 7.52066 14.31278 3.89352 -0.002388 0.033346 0.008116 6.97880 2.94091 3.25151 -0.002938 0.010895 -0.001328 7.00526 13.17888 2.91104 0.005514 0.004363 0.007743 5.85641 0.04081 7.39847 -0.011911 0.000888 -0.001575 4.31727 15.99158 7.37377 0.005044 0.001258 0.006327 ----------------------------------------------------------------------------------- total drift: -0.024688 0.019088 0.006104 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7899139826 eV energy without entropy= -680.7899139826 energy(sigma->0) = -680.78991398 d Force = 0.3469422E-04[ 0.258E-04, 0.436E-04] d Energy = 0.4435478E-04-0.966E-05 d Force = 0.4016579E+00[ 0.402E+00, 0.402E+00] d Ewald = 0.4016579E+00-0.432E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4375760E-03 (-0.6007216E-02) number of electron 559.9999998 magnetization augmentation part 34.7832876 magnetization free energy = -0.671216277960E+03 energy without entropy= -0.671216277960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1270857E-03 (-0.1639766E-03) number of electron 559.9999998 magnetization augmentation part 34.7831328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9863 0.9863 free energy = -0.671216405046E+03 energy without entropy= -0.671216405046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9776450E-05 (-0.5726563E-05) number of electron 559.9999998 magnetization augmentation part 34.7831328 magnetization free energy = -0.671216395270E+03 energy without entropy= -0.671216395270E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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6.43806 -0.000554 -0.003883 0.003574 5.59188 13.13874 6.00967 0.002446 0.002438 0.009965 5.76236 2.87442 6.68682 0.001394 0.004728 0.004210 0.05831 0.08002 6.19623 -0.000888 -0.004823 0.000712 3.73128 0.27583 3.62670 -0.007892 -0.001409 -0.004163 2.88093 4.81240 4.22860 -0.005981 0.001013 0.009871 2.74397 10.86092 4.46728 -0.002182 0.003573 -0.002761 8.95577 12.21735 4.74114 -0.001513 0.009405 0.003081 8.84879 4.04217 5.10762 -0.015057 -0.007266 0.008094 1.81590 13.15249 1.65487 -0.007613 -0.000161 0.014575 1.78221 2.89292 8.53259 0.006246 -0.004092 0.003277 1.68564 7.57983 1.55064 -0.010969 -0.009171 0.007226 2.22451 8.10827 8.08331 0.015417 -0.006024 0.012697 6.55189 4.98907 1.37026 0.007730 0.022614 0.001017 5.77080 12.84399 9.46954 0.004962 -0.002778 -0.001706 8.51596 13.45318 7.87256 0.010145 -0.006353 -0.009329 8.77590 2.65148 8.19585 0.004414 0.013638 0.024222 4.18069 10.48737 8.16003 0.004970 0.006182 -0.004643 3.78462 5.36765 8.08673 -0.009551 0.000908 -0.011569 9.52096 5.56862 2.17931 0.002864 -0.017658 0.007306 0.18183 10.42102 2.01732 0.004894 -0.021147 -0.010020 4.71344 3.07570 1.54400 -0.006845 0.016008 -0.013811 4.33373 13.05858 2.36499 -0.003858 -0.006292 -0.005169 2.02103 7.96436 5.72014 -0.002670 -0.002756 0.004194 8.30260 8.71142 6.98787 0.003180 0.006691 0.001985 2.80310 14.55925 6.27537 -0.000673 0.003591 0.001114 2.71917 2.13888 6.39416 -0.008404 0.003649 -0.009207 6.58712 0.06489 5.17039 -0.004691 0.002163 -0.001825 0.50838 0.10756 3.12763 -0.005673 0.014964 0.000066 5.88621 6.00512 3.49529 -0.002185 -0.006944 -0.008069 5.35180 9.46138 3.57710 -0.000263 0.001285 -0.001053 4.24258 11.87319 8.74713 0.010592 -0.014293 -0.007299 4.72146 4.64552 8.95518 -0.009190 0.002180 -0.002838 8.94979 12.11209 8.35176 0.004519 0.007346 0.006158 9.46855 3.92159 8.66811 -0.003127 0.000674 -0.004684 7.05010 13.64135 8.23182 -0.006194 0.001135 -0.007377 7.48493 2.44211 8.82455 0.005192 0.001070 -0.005594 9.28635 14.54820 8.45718 -0.001787 -0.001700 -0.002821 0.19286 1.58519 8.49859 -0.002986 -0.001537 -0.002245 5.24069 9.63435 8.74593 -0.001559 0.008836 0.005457 3.66378 6.81434 8.48398 -0.008996 -0.012473 -0.014245 2.83005 9.91062 8.49881 -0.008309 -0.013000 0.000705 2.39415 4.77133 8.26533 0.011105 0.007626 0.013112 8.59691 13.50685 6.36944 -0.007448 0.004576 0.015229 8.62765 2.71692 6.69717 -0.002663 0.004124 -0.005684 4.33253 10.57651 6.69162 -0.003528 0.002475 -0.003717 4.19166 5.29623 6.66479 0.011816 0.011715 0.010356 0.58465 7.23994 8.81420 0.002583 -0.003605 -0.002192 2.90502 7.21188 22.97480 0.003161 -0.008437 -0.001151 7.31913 11.05981 5.32693 0.004926 0.001976 -0.003503 7.42437 5.22754 5.93942 0.001338 0.002590 0.000708 2.27026 15.21732 9.24461 0.011779 -0.006002 -0.010121 2.84710 1.71196 9.73489 0.002603 -0.009839 -0.002606 6.91352 11.29676 10.02388 0.008840 0.003232 0.003596 7.24566 5.68545 8.48723 0.006096 -0.011058 -0.010460 0.53610 11.15927 6.14122 0.016409 -0.010992 -0.003316 0.74458 5.13892 6.07928 0.006414 -0.003648 -0.000230 3.25364 7.39041 2.81311 -0.001129 -0.009523 -0.002678 4.55816 4.50848 1.03048 0.014361 -0.000392 -0.001788 3.44962 11.91185 1.90254 0.009698 -0.001632 -0.007919 8.58015 4.69310 1.44774 -0.002231 0.011016 -0.008221 8.58864 9.80063 1.47066 -0.005219 0.004150 -0.000393 1.34708 5.30096 1.89085 0.001945 -0.003337 0.006749 0.53076 11.68646 1.32054 0.002225 -0.013702 -0.015459 9.32329 7.01297 1.71757 -0.008197 0.008220 -0.011289 1.37032 9.47835 1.94724 -0.004816 0.013370 -0.000174 4.19559 2.08143 0.62039 -0.010596 0.004203 -0.001241 3.54537 14.27555 1.89808 0.002922 0.000913 0.005638 6.26584 2.98592 1.66233 -0.007193 0.010709 -0.000685 5.68591 13.00844 1.80084 0.002832 -0.004197 0.006450 9.22894 5.51911 3.63645 0.010875 0.001709 0.002082 0.00504 10.71903 3.48913 -0.002852 0.000887 0.009088 4.15604 2.93536 2.90613 -0.008075 -0.009067 -0.017843 4.35688 13.06425 3.84681 -0.001139 -0.004368 0.002405 8.33636 1.43379 0.19090 -0.005608 0.004663 -0.005670 4.81835 14.51402 9.95239 -0.007614 0.011112 -0.012720 0.73206 2.89174 4.27448 0.001753 0.002299 -0.002389 1.07571 13.40922 3.86057 0.005457 -0.006029 0.012173 6.87498 6.72738 0.38210 -0.000318 0.006512 0.001554 5.09481 8.76387 0.56839 0.000366 0.002194 -0.002037 1.44386 0.79205 22.85061 -0.005035 0.002363 0.004590 0.99743 14.36031 0.33236 0.004729 -0.003029 -0.001054 7.40548 2.87936 4.15047 -0.008905 0.005550 -0.001862 7.69093 13.38610 3.61455 -0.003483 -0.011750 -0.006117 5.06436 0.20735 7.96188 -0.000096 -0.006711 -0.006407 9.34636 7.53850 8.36265 -0.002755 -0.001680 0.003229 0.55945 6.26763 8.90661 0.001381 0.000071 0.001790 3.71631 7.78767 0.07776 0.005312 -0.015740 0.002263 3.21529 6.28244 22.96023 0.008800 -0.005399 0.009622 6.65402 10.65817 4.70925 -0.003022 -0.000344 0.000037 6.68932 5.50953 5.35234 -0.000938 -0.003960 0.002929 7.53131 10.36435 6.00791 -0.001628 0.003122 -0.000971 7.29491 5.47593 6.91760 -0.002953 0.009053 0.013282 2.45230 14.99027 8.28731 -0.003919 0.002029 0.008602 2.60975 0.73387 9.57969 0.003667 0.006816 -0.005696 1.31565 14.97447 9.32223 -0.004609 -0.001260 -0.004616 3.81790 1.77322 9.76015 0.002014 -0.003081 -0.006058 7.77258 11.38249 9.52787 0.002790 0.005954 -0.000778 7.96839 5.08924 8.79243 0.003883 0.005153 0.006034 6.44233 10.49514 9.64852 -0.005238 -0.007827 -0.003741 6.40649 5.30770 8.85316 -0.003607 0.002781 0.004677 0.27829 10.20868 6.17975 -0.007445 0.008272 0.004294 0.86649 6.09748 5.88708 0.002243 0.003750 0.005452 0.30400 11.48605 7.05711 -0.007045 0.003445 -0.001801 1.23764 4.97846 6.92066 -0.003239 0.001436 -0.002254 3.70912 8.17269 3.22526 0.002347 0.000431 0.002012 4.01486 6.77456 2.67283 -0.001263 0.004307 0.003373 7.66949 1.87117 0.76362 0.007659 -0.001845 -0.005215 7.89585 1.34069 22.33032 0.005396 0.009416 0.006921 5.04043 15.22722 9.26819 0.001576 -0.010920 0.008893 3.82525 14.51952 9.94583 0.011357 0.000517 0.001694 1.37553 2.58188 4.96665 0.000468 -0.009401 0.002554 1.78814 13.61259 4.53074 -0.012339 0.000878 -0.011130 0.54342 2.07822 3.73076 0.000569 0.001662 0.009949 0.73522 14.36008 3.65678 0.002772 -0.008024 -0.016627 6.25518 7.50934 0.41018 -0.003668 -0.010707 0.000814 5.15087 9.05963 1.52369 0.000772 -0.001824 -0.004686 7.76330 7.07187 0.64297 0.015634 -0.001074 0.004057 5.29302 9.56815 0.05480 -0.006139 0.001589 -0.000635 0.62052 1.24730 0.14969 0.005162 -0.000542 -0.001597 0.05015 14.27734 0.13869 -0.001643 0.002277 0.001103 2.22113 1.27760 0.19450 0.001933 -0.002951 -0.000855 1.24548 15.35337 0.19738 -0.006126 -0.000504 -0.006484 7.32280 1.92337 4.40366 -0.001013 -0.000292 0.006830 7.52065 14.31307 3.89350 0.001723 0.011643 0.001936 6.97844 2.94129 3.25154 -0.000975 0.009927 0.003974 7.00525 13.17896 2.91102 0.000931 0.002084 0.003350 5.85615 0.04090 7.39805 -0.010258 0.000726 -0.002188 4.31715 15.99159 7.37383 0.002675 0.000738 0.005003 ----------------------------------------------------------------------------------- total drift: -0.020072 0.017251 0.005757 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7903348692 eV energy without entropy= -680.7903348692 energy(sigma->0) = -680.79033487 d Force = 0.4159994E-03[ 0.307E-03, 0.525E-03] d Energy = 0.4208865E-03-0.489E-05 d Force = 0.6456082E-02[ 0.636E-02, 0.656E-02] d Ewald = 0.6456122E-02-0.404E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000421 1 .order -0.000416 -0.000525 -0.000307 (g-gl).g = 0.173E-02 g.g = 0.198E-02 gl.gl = 0.370E-02 g(Force) = 0.198E-02 g(Stress)= 0.000E+00 ortho = 0.336E-03 gamma = 0.46904 trial = 0.24550 opt step = 0.59292 (harmonic = 0.59292) maximal distance =0.00168741 next E = -680.790547 (d E = -0.00063) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1816609E-03 (-0.1200176E-01) number of electron 559.9999998 magnetization augmentation part 34.7839707 magnetization free energy = -0.671216586707E+03 energy without entropy= -0.671216586707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2453409E-03 (-0.3238470E-03) number of electron 559.9999998 magnetization augmentation part 34.7837555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0118 1.0118 free energy = -0.671216832048E+03 energy without entropy= -0.671216832048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2107228E-04 (-0.1198204E-04) number of electron 559.9999998 magnetization augmentation part 34.7839089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 1.0631 1.7729 free energy = -0.671216810976E+03 energy without entropy= -0.671216810976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3477129E-05 (-0.7667222E-05) number of electron 559.9999998 magnetization augmentation part 34.7839089 magnetization free energy = -0.671216807499E+03 energy without entropy= -0.671216807499E+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 -39.0889 2 -39.1835 3 -38.4733 4 -38.9248 5 -38.4991 6 -38.7006 7 -38.8077 8 -38.6400 9 -43.0418 10 -42.7600 11 -42.9738 12 -43.5136 13 -43.6657 14 -43.5899 15 -43.3750 16 -43.4262 17 -98.3961 18 -98.3974 19 -98.3410 20 -98.6917 21 -98.9581 22 -98.3282 23 -97.9866 24 -97.7708 25 -97.5863 26 -96.9920 27 -96.7974 28 -97.5186 29 -96.8799 30 -96.6364 31 -97.6343 32 -97.2128 33 -78.1968 34 -78.0669 35 -77.9139 36 -78.1400 37 -78.2789 38 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2631619E-03 (-0.6724643E-02) number of electron 559.9999998 magnetization augmentation part 34.7848280 magnetization free energy = -0.671217074138E+03 energy without entropy= -0.671217074138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1555292E-03 (-0.1922109E-03) number of electron 559.9999998 magnetization augmentation part 34.7845722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9550 0.9550 free energy = -0.671217229667E+03 energy without entropy= -0.671217229667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1037300E-04 (-0.5831914E-05) number of electron 559.9999998 magnetization augmentation part 34.7846800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 1.0692 1.4925 free energy = -0.671217219294E+03 energy without entropy= -0.671217219294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6814371E-06 (-0.4228806E-05) number of electron 559.9999998 magnetization augmentation part 34.7846800 magnetization free energy = -0.671217218612E+03 energy without entropy= -0.671217218612E+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 -39.0893 2 -39.1840 3 -38.4733 4 -38.9253 5 -38.4993 6 -38.7000 7 -38.8075 8 -38.6394 9 -43.0420 10 -42.7600 11 -42.9738 12 -43.5155 13 -43.6660 14 -43.5894 15 -43.3737 16 -43.4272 17 -98.3962 18 -98.3980 19 -98.3416 20 -98.6918 21 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0.14915 0.002783 0.001496 0.000499 0.04972 14.27688 0.13845 0.007974 0.001080 0.003832 2.22153 1.27771 0.19440 -0.006236 -0.009164 -0.004787 1.24481 15.35304 0.19801 -0.002388 -0.001283 -0.007092 7.32197 1.92385 4.40416 -0.001501 0.012914 0.000930 7.52069 14.31356 3.89336 0.007452 -0.018699 -0.007252 6.97757 2.94231 3.25176 -0.001436 0.007444 0.007011 7.00516 13.17913 2.91095 -0.005015 -0.001134 -0.002028 5.85541 0.04113 7.39701 -0.002487 -0.000675 -0.006283 4.31684 15.99162 7.37401 -0.004802 -0.001415 0.000157 ----------------------------------------------------------------------------------- total drift: -0.035763 0.017765 0.009876 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7909040940 eV energy without entropy= -680.7909040940 energy(sigma->0) = -680.79090409 d Force = 0.3163137E-03[ 0.245E-03, 0.387E-03] d Energy = 0.3516070E-03-0.353E-04 d Force =-0.2013810E+00[-0.201E+00,-0.202E+00] d Ewald =-0.2013804E+00-0.535E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000352 1 .order -0.000316 -0.000387 -0.000245 (g-gl).g = 0.212E-02 g.g = 0.182E-02 gl.gl = 0.198E-02 g(Force) = 0.182E-02 g(Stress)= 0.000E+00 ortho =-0.151E-03 gamma = 1.06932 trial = 0.23311 opt step = 0.63494 (harmonic = 0.63494) maximal distance =0.00202475 next E = -680.791080 (d E = -0.00053) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6011509E-04 (-0.1993362E-01) number of electron 559.9999998 magnetization augmentation part 34.7861819 magnetization free energy = -0.671217159179E+03 energy without entropy= -0.671217159179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4542829E-03 (-0.5520974E-03) number of electron 559.9999998 magnetization augmentation part 34.7857706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 0.9691 free energy = -0.671217613462E+03 energy without entropy= -0.671217613462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3144094E-04 (-0.1626386E-04) number of electron 559.9999998 magnetization augmentation part 34.7859514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3074 1.0689 1.5460 free energy = -0.671217582021E+03 energy without entropy= -0.671217582021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4809517E-05 (-0.1171057E-04) number of electron 559.9999998 magnetization augmentation part 34.7861832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 1.8634 0.9639 0.9639 free energy = -0.671217577211E+03 energy without entropy= -0.671217577211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2064997E-05 (-0.2094015E-05) number of electron 559.9999998 magnetization augmentation part 34.7861832 magnetization free energy = -0.671217575146E+03 energy without entropy= -0.671217575146E+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 -39.0906 2 -39.1848 3 -38.4728 4 -38.9264 5 -38.4996 6 -38.6992 7 -38.8077 8 -38.6374 9 -43.0416 10 -42.7606 11 -42.9730 12 -43.5192 13 -43.6657 14 -43.5884 15 -43.3713 16 -43.4286 17 -98.3965 18 -98.3997 19 -98.3424 20 -98.6932 21 -98.9601 22 -98.3258 23 -97.9811 24 -97.7693 25 -97.5846 26 -96.9912 27 -96.7946 28 -97.5206 29 -96.8793 30 -96.6352 31 -97.6344 32 -97.2126 33 -78.1989 34 -78.0670 35 -77.9147 36 -78.1503 37 -78.2756 38 -77.8026 39 -77.7074 40 -78.0307 41 -77.6939 42 -78.4612 43 -78.1347 44 -78.6365 45 -78.0813 46 -78.1310 47 -77.7267 48 -78.1095 49 -79.5629 50 -79.5573 51 -78.9516 52 -78.6281 53 -78.7383 54 -79.2344 55 -78.8191 56 -78.3691 57 -78.7550 58 -78.9919 59 -79.4994 60 -77.7276 61 -77.4497 62 -78.6380 63 -77.5154 64 -78.4176 65 -78.0064 66 -78.6602 67 -78.1078 68 -77.3820 69 -77.4473 70 -77.9026 71 -77.3761 72 -78.5712 73 -78.0342 74 -77.5281 75 -77.3304 76 -77.8507 77 -79.0184 78 -78.7233 79 -79.3635 80 -79.0890 81 -79.4820 82 -77.8375 83 -78.4341 84 -78.5946 85 -78.6686 86 -78.8810 87 -42.5070 88 -43.2497 89 -42.6932 90 -43.2151 91 -42.3764 92 -42.4647 93 -42.2764 94 -41.5260 95 -41.9223 96 -41.9357 97 -42.0744 98 -43.1464 99 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-4.2378 2.00000 272 -4.2160 2.00000 273 -4.1777 2.00000 274 -4.1120 2.00000 275 -4.1004 2.00000 276 -4.0620 2.00000 277 -4.0350 2.00000 278 -3.8746 2.00000 279 -3.8456 2.00000 280 -3.7317 2.00000 281 0.7381 0.00000 282 1.0786 0.00000 283 1.5696 0.00000 284 1.6422 0.00000 285 1.7610 0.00000 286 1.8988 0.00000 287 2.0515 0.00000 288 2.4377 0.00000 289 2.5115 0.00000 290 2.6217 0.00000 291 2.7905 0.00000 292 2.8354 0.00000 293 2.8771 0.00000 294 2.9204 0.00000 295 2.9699 0.00000 296 3.0076 0.00000 297 3.0372 0.00000 298 3.1031 0.00000 299 3.1762 0.00000 300 3.1868 0.00000 301 3.2177 0.00000 302 3.2408 0.00000 303 3.2584 0.00000 304 3.3347 0.00000 305 3.3822 0.00000 306 3.3966 0.00000 307 3.4165 0.00000 308 3.4862 0.00000 309 3.4904 0.00000 310 3.5459 0.00000 311 3.6037 0.00000 312 3.6068 0.00000 313 3.6367 0.00000 314 3.6401 0.00000 315 3.6789 0.00000 316 3.7062 0.00000 317 3.7631 0.00000 318 3.7746 0.00000 319 3.8231 0.00000 320 3.8608 0.00000 321 3.9182 0.00000 322 3.9436 0.00000 323 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9.64734 0.008835 0.015411 0.004067 6.40649 5.30744 8.85373 0.007328 0.005813 -0.000192 0.27787 10.20969 6.18095 -0.010501 -0.007652 0.000651 0.86737 6.09751 5.88881 -0.000552 -0.002681 0.003094 0.30403 11.48764 7.05633 0.000553 -0.001586 -0.011698 1.23697 4.97797 6.92145 -0.001648 -0.002347 0.002741 3.70974 8.17221 3.22613 -0.005854 -0.003041 -0.002074 4.01407 6.77480 2.67331 0.009550 -0.010159 -0.000677 7.66999 1.87130 0.76323 -0.007827 0.009697 0.010365 7.89712 1.34363 22.32979 -0.002119 0.007562 -0.008725 5.04094 15.22680 9.26881 0.008019 0.022344 -0.023031 3.82625 14.51973 9.94641 -0.017581 0.003591 -0.002954 1.37438 2.58119 4.96696 0.005100 -0.008441 0.008124 1.78794 13.61348 4.52821 0.010424 0.003839 0.012519 0.54225 2.07834 3.73174 -0.003181 -0.014183 -0.004325 0.73521 14.36038 3.65484 0.000644 -0.010908 -0.014983 6.25552 7.50993 0.41015 -0.003630 0.003042 0.002463 5.15192 9.05927 1.52313 -0.000258 0.002304 0.005517 7.76492 7.07207 0.64356 -0.002251 0.001488 0.001050 5.29041 9.56772 0.05404 -0.003143 0.009176 -0.004280 0.62120 1.24698 0.14875 -0.001852 0.005486 0.003718 0.04952 14.27658 0.13832 0.004762 -0.001113 0.003770 2.22171 1.27767 0.19425 -0.000098 -0.005198 -0.001684 1.24427 15.35280 0.19839 0.000032 -0.004426 -0.006842 7.32136 1.92432 4.40455 -0.003013 0.015437 -0.002614 7.52082 14.31367 3.89319 0.006536 -0.016349 -0.007086 6.97696 2.94314 3.25205 -0.007057 0.005086 -0.001562 7.00503 13.17923 2.91086 -0.003868 -0.000524 0.000328 5.85479 0.04130 7.39623 0.006537 -0.002687 -0.011827 4.31662 15.99164 7.37417 -0.012115 -0.004051 -0.004961 ----------------------------------------------------------------------------------- total drift: -0.034852 0.022244 0.005013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7911577291 eV energy without entropy= -680.7911577291 energy(sigma->0) = -680.79115773 d Force = 0.2325450E-03[ 0.424E-04, 0.423E-03] d Energy = 0.2536352E-03-0.211E-04 d Force =-0.3454053E+00[-0.344E+00,-0.347E+00] d Ewald =-0.3454050E+00-0.286E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1494339E-03 (-0.8500554E-02) number of electron 559.9999999 magnetization augmentation part 34.7856447 magnetization free energy = -0.671217726645E+03 energy without entropy= -0.671217726645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1884606E-03 (-0.2191005E-03) number of electron 559.9999999 magnetization augmentation part 34.7858619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9004 0.9004 free energy = -0.671217915106E+03 energy without entropy= -0.671217915106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1345647E-04 (-0.5616547E-05) number of electron 559.9999999 magnetization augmentation part 34.7858233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4489 1.0119 1.8858 free energy = -0.671217901649E+03 energy without entropy= -0.671217901649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2368346E-05 (-0.6101398E-05) number of electron 559.9999999 magnetization augmentation part 34.7858233 magnetization free energy = -0.671217899281E+03 energy without entropy= -0.671217899281E+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 -39.0906 2 -39.1851 3 -38.4732 4 -38.9278 5 -38.5008 6 -38.6996 7 -38.8074 8 -38.6368 9 -43.0426 10 -42.7613 11 -42.9745 12 -43.5211 13 -43.6642 14 -43.5888 15 -43.3677 16 -43.4293 17 -98.3968 18 -98.4009 19 -98.3427 20 -98.6934 21 -98.9605 22 -98.3252 23 -97.9823 24 -97.7685 25 -97.5838 26 -96.9913 27 -96.7954 28 -97.5222 29 -96.8794 30 -96.6355 31 -97.6341 32 -97.2121 33 -78.1985 34 -78.0686 35 -77.9144 36 -78.1487 37 -78.2783 38 -77.8025 39 -77.7073 40 -78.0326 41 -77.6935 42 -78.4626 43 -78.1373 44 -78.6376 45 -78.0806 46 -78.1361 47 -77.7260 48 -78.1087 49 -79.5633 50 -79.5546 51 -78.9517 52 -78.6284 53 -78.7393 54 -79.2368 55 -78.8192 56 -78.3708 57 -78.7546 58 -78.9917 59 -79.4979 60 -77.7220 61 -77.4479 62 -78.6372 63 -77.5101 64 -78.4172 65 -78.0099 66 -78.6599 67 -78.1053 68 -77.3819 69 -77.4488 70 -77.9010 71 -77.3768 72 -78.5713 73 -78.0357 74 -77.5329 75 -77.3295 76 -77.8496 77 -79.0182 78 -78.7219 79 -79.3658 80 -79.0873 81 -79.4808 82 -77.8368 83 -78.4346 84 -78.5952 85 -78.6693 86 -78.8825 87 -42.5076 88 -43.2499 89 -42.6885 90 -43.2100 91 -42.3762 92 -42.4642 93 -42.2759 94 -41.5252 95 -41.9229 96 -41.9379 97 -42.0784 98 -43.1493 99 -42.0872 100 -42.0082 101 -41.8945 102 -41.7679 103 -42.3864 104 -42.5844 105 -41.8544 106 -42.4785 107 -42.7292 108 -43.0024 109 -41.4794 110 -41.9995 111 -41.9995 112 -42.3844 113 -42.2476 114 -42.6132 115 -41.9511 116 -41.9679 117 -42.2827 118 -42.4266 119 -42.5440 120 -43.2723 121 -41.2334 122 -42.5271 123 -41.5148 124 -40.7826 125 -42.0073 126 -42.2721 127 -41.8130 128 -41.5938 129 -42.4246 130 -42.3642 E-fermi : -3.4816 XC(G=0): -4.1614 alpha+bet : -3.3226 Fermi energy: -3.4815944428 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9101 2.00000 2 -31.8227 2.00000 3 -31.6554 2.00000 4 -31.5428 2.00000 5 -31.4136 2.00000 6 -31.3740 2.00000 7 -31.2408 2.00000 8 -31.2263 2.00000 9 -27.4002 2.00000 10 -27.0710 2.00000 11 -26.8488 2.00000 12 -26.7403 2.00000 13 -26.6964 2.00000 14 -26.6641 2.00000 15 -26.2922 2.00000 16 -26.1950 2.00000 17 -24.3394 2.00000 18 -24.1234 2.00000 19 -24.1140 2.00000 20 -23.9878 2.00000 21 -23.9449 2.00000 22 -23.8606 2.00000 23 -23.7705 2.00000 24 -23.7338 2.00000 25 -23.6268 2.00000 26 -23.6121 2.00000 27 -23.4502 2.00000 28 -23.4388 2.00000 29 -23.4144 2.00000 30 -23.4093 2.00000 31 -23.3927 2.00000 32 -23.3758 2.00000 33 -23.2210 2.00000 34 -23.1834 2.00000 35 -23.1814 2.00000 36 -23.1715 2.00000 37 -23.0768 2.00000 38 -22.9929 2.00000 39 -22.9438 2.00000 40 -22.9143 2.00000 41 -22.8698 2.00000 42 -22.8426 2.00000 43 -22.7152 2.00000 44 -22.6625 2.00000 45 -22.5946 2.00000 46 -22.5906 2.00000 47 -22.5724 2.00000 48 -22.5620 2.00000 49 -22.5106 2.00000 50 -22.5079 2.00000 51 -22.4789 2.00000 52 -22.4394 2.00000 53 -22.4141 2.00000 54 -22.3847 2.00000 55 -22.3808 2.00000 56 -22.3497 2.00000 57 -22.2632 2.00000 58 -22.2181 2.00000 59 -22.1718 2.00000 60 -21.9750 2.00000 61 -21.8454 2.00000 62 -21.7084 2.00000 63 -17.3363 2.00000 64 -17.2235 2.00000 65 -17.2088 2.00000 66 -16.8893 2.00000 67 -16.6639 2.00000 68 -16.4687 2.00000 69 -16.4053 2.00000 70 -16.3120 2.00000 71 -15.4800 2.00000 72 -15.4073 2.00000 73 -15.3612 2.00000 74 -15.3516 2.00000 75 -15.3264 2.00000 76 -15.2635 2.00000 77 -15.1746 2.00000 78 -15.1683 2.00000 79 -15.1616 2.00000 80 -15.1254 2.00000 81 -15.0711 2.00000 82 -15.0328 2.00000 83 -14.9616 2.00000 84 -14.9290 2.00000 85 -14.9162 2.00000 86 -14.9022 2.00000 87 -14.8878 2.00000 88 -14.8474 2.00000 89 -14.8356 2.00000 90 -14.7957 2.00000 91 -14.7647 2.00000 92 -14.7441 2.00000 93 -14.7244 2.00000 94 -14.6963 2.00000 95 -13.0576 2.00000 96 -12.9937 2.00000 97 -12.6895 2.00000 98 -12.6266 2.00000 99 -12.5555 2.00000 100 -12.4311 2.00000 101 -12.1506 2.00000 102 -12.0400 2.00000 103 -12.0146 2.00000 104 -11.7892 2.00000 105 -11.7733 2.00000 106 -11.7564 2.00000 107 -11.7444 2.00000 108 -11.6518 2.00000 109 -11.6026 2.00000 110 -11.5692 2.00000 111 -11.4466 2.00000 112 -11.4158 2.00000 113 -11.3834 2.00000 114 -11.3094 2.00000 115 -11.2232 2.00000 116 -11.1175 2.00000 117 -11.0846 2.00000 118 -11.0723 2.00000 119 -10.9969 2.00000 120 -10.9645 2.00000 121 -10.9342 2.00000 122 -10.8118 2.00000 123 -10.7765 2.00000 124 -10.6723 2.00000 125 -10.5086 2.00000 126 -10.4882 2.00000 127 -10.3551 2.00000 128 -10.3117 2.00000 129 -10.2804 2.00000 130 -10.2325 2.00000 131 -10.1527 2.00000 132 -10.1120 2.00000 133 -10.1017 2.00000 134 -10.0523 2.00000 135 -9.9900 2.00000 136 -9.9078 2.00000 137 -9.8248 2.00000 138 -9.7601 2.00000 139 -9.6485 2.00000 140 -9.5638 2.00000 141 -9.5163 2.00000 142 -9.4212 2.00000 143 -9.4104 2.00000 144 -9.3941 2.00000 145 -9.3444 2.00000 146 -9.3182 2.00000 147 -9.2594 2.00000 148 -9.2209 2.00000 149 -9.1635 2.00000 150 -9.1345 2.00000 151 -9.0886 2.00000 152 -9.0555 2.00000 153 -9.0158 2.00000 154 -8.9692 2.00000 155 -8.9197 2.00000 156 -8.8185 2.00000 157 -8.7550 2.00000 158 -8.5665 2.00000 159 -8.5259 2.00000 160 -8.4866 2.00000 161 -8.3288 2.00000 162 -8.2270 2.00000 163 -8.1567 2.00000 164 -8.1490 2.00000 165 -8.1289 2.00000 166 -7.8389 2.00000 167 -7.8126 2.00000 168 -7.7323 2.00000 169 -7.5704 2.00000 170 -7.5135 2.00000 171 -7.4642 2.00000 172 -7.2965 2.00000 173 -7.2083 2.00000 174 -7.1901 2.00000 175 -7.1516 2.00000 176 -7.1283 2.00000 177 -7.0604 2.00000 178 -7.0036 2.00000 179 -6.9855 2.00000 180 -6.9486 2.00000 181 -6.9201 2.00000 182 -6.8983 2.00000 183 -6.8782 2.00000 184 -6.8474 2.00000 185 -6.8159 2.00000 186 -6.8082 2.00000 187 -6.7460 2.00000 188 -6.6994 2.00000 189 -6.6726 2.00000 190 -6.6646 2.00000 191 -6.6308 2.00000 192 -6.6081 2.00000 193 -6.5878 2.00000 194 -6.5413 2.00000 195 -6.5165 2.00000 196 -6.4812 2.00000 197 -6.4504 2.00000 198 -6.4326 2.00000 199 -6.3758 2.00000 200 -6.3584 2.00000 201 -6.3552 2.00000 202 -6.3021 2.00000 203 -6.2781 2.00000 204 -6.2635 2.00000 205 -6.2516 2.00000 206 -6.2308 2.00000 207 -6.2114 2.00000 208 -6.1564 2.00000 209 -6.1487 2.00000 210 -6.1133 2.00000 211 -6.0805 2.00000 212 -6.0494 2.00000 213 -6.0199 2.00000 214 -5.9963 2.00000 215 -5.9695 2.00000 216 -5.9491 2.00000 217 -5.9108 2.00000 218 -5.8744 2.00000 219 -5.7792 2.00000 220 -5.7550 2.00000 221 -5.7286 2.00000 222 -5.7008 2.00000 223 -5.6791 2.00000 224 -5.6716 2.00000 225 -5.6431 2.00000 226 -5.6258 2.00000 227 -5.6099 2.00000 228 -5.5844 2.00000 229 -5.5553 2.00000 230 -5.5189 2.00000 231 -5.4898 2.00000 232 -5.4697 2.00000 233 -5.4274 2.00000 234 -5.3735 2.00000 235 -5.2905 2.00000 236 -5.2488 2.00000 237 -5.2322 2.00000 238 -5.2266 2.00000 239 -5.2007 2.00000 240 -5.1547 2.00000 241 -5.1308 2.00000 242 -5.0661 2.00000 243 -4.9935 2.00000 244 -4.9565 2.00000 245 -4.9263 2.00000 246 -4.8861 2.00000 247 -4.8480 2.00000 248 -4.7975 2.00000 249 -4.7796 2.00000 250 -4.7681 2.00000 251 -4.7255 2.00000 252 -4.7120 2.00000 253 -4.6724 2.00000 254 -4.6464 2.00000 255 -4.6325 2.00000 256 -4.5909 2.00000 257 -4.5733 2.00000 258 -4.5505 2.00000 259 -4.5365 2.00000 260 -4.5306 2.00000 261 -4.5045 2.00000 262 -4.4733 2.00000 263 -4.4659 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-.118E+02 0.928E+02 -.379E+02 0.129E+01 -.763E+01 -.233E+01 -.939E-06 -.314E-04 0.459E-04 0.193E+02 0.163E+02 0.110E+03 -.226E+02 -.158E+02 -.117E+03 0.322E+01 -.544E+00 0.678E+01 0.678E-03 -.102E-03 0.129E-02 0.255E+02 0.189E+01 0.131E+03 -.304E+02 -.348E+01 -.136E+03 0.494E+01 0.161E+01 0.519E+01 0.916E-04 0.134E-03 0.291E-03 -.587E+02 0.100E+02 -.370E+02 0.652E+02 -.113E+02 0.325E+02 -.650E+01 0.127E+01 0.446E+01 -.116E-03 0.233E-03 0.107E-03 0.535E+02 0.158E+02 -.258E+02 -.596E+02 -.179E+02 0.212E+02 0.608E+01 0.207E+01 0.461E+01 0.378E-04 0.246E-03 0.684E-04 ----------------------------------------------------------------------------------------------- 0.484E+02 -.835E+01 0.171E+02 0.102E-11 -.792E-12 0.117E-11 -.485E+02 0.834E+01 -.171E+02 -.975E-02 0.155E-01 0.556E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23833 8.22817 3.91461 -0.000797 -0.002354 0.006496 5.37046 7.90449 6.43768 -0.000053 -0.000947 0.003257 5.59152 13.13956 6.01122 0.000877 0.001179 0.004773 5.76276 2.87407 6.68884 0.001120 0.005893 0.003841 0.05758 0.08077 6.19649 -0.002253 -0.004519 0.000130 3.72784 0.27797 3.62679 -0.008008 0.001038 -0.007152 2.88056 4.81189 4.22987 -0.004521 -0.001106 0.007885 2.74311 10.85992 4.46798 -0.000310 0.001797 -0.006533 8.95530 12.21852 4.74084 0.001428 -0.000781 0.002673 8.84691 4.04212 5.10863 -0.000228 -0.007817 0.005932 1.81626 13.15038 1.65395 -0.012683 -0.007692 0.009491 1.78382 2.89263 8.53298 0.000243 -0.000057 -0.006577 1.68471 7.57771 1.55168 0.004512 -0.003291 -0.001798 2.22606 8.10744 8.08484 -0.003427 -0.002063 0.002561 6.55303 4.99223 1.37058 -0.004255 -0.001816 0.000262 5.77200 12.84376 9.46930 0.000953 -0.004449 0.000841 8.51691 13.45311 7.87247 -0.011026 -0.000475 0.010092 8.77648 2.65322 8.19729 -0.003203 -0.013716 -0.023834 4.18068 10.48715 8.15925 0.005708 -0.007137 0.002143 3.78498 5.36759 8.08580 0.000578 0.000602 0.009114 9.52099 5.56755 2.17965 0.006210 0.013122 -0.016259 0.18110 10.41909 2.01705 0.019528 0.036949 0.014173 4.71254 3.07816 1.54041 -0.002959 -0.009649 -0.009212 4.33351 13.05748 2.36619 -0.003452 -0.000679 0.003738 2.02125 7.96348 5.72060 -0.002947 -0.002970 0.008938 8.30285 8.71293 6.99028 0.002774 0.006516 0.000017 2.80271 14.56047 6.27388 -0.002249 0.001891 0.000794 2.71898 2.13862 6.39301 -0.005887 0.005927 -0.002207 6.58498 0.06624 5.17067 -0.001784 0.001412 -0.003174 0.50541 0.11069 3.12682 -0.004841 0.000613 0.001730 5.88608 6.00388 3.49541 -0.001795 -0.002536 -0.001503 5.35234 9.46089 3.57656 -0.000248 -0.000242 0.000468 4.24455 11.87248 8.74554 -0.004533 0.017632 0.001473 4.72082 4.64539 8.95511 0.007631 0.000465 -0.000602 8.95191 12.11253 8.35176 -0.001347 0.003800 0.000857 9.46844 3.92360 8.66814 0.005909 -0.002617 0.007089 7.05037 13.64059 8.23110 0.008354 -0.000407 -0.003031 7.48555 2.44255 8.82509 -0.002406 0.006101 0.010301 9.28654 14.54806 8.45762 0.002005 0.011235 0.002726 0.19319 1.58628 8.49901 0.004647 0.012527 0.006221 5.24126 9.63566 8.74623 -0.002205 -0.011280 -0.004621 3.66291 6.81375 8.48293 0.007838 0.001999 -0.004707 2.82997 9.90986 8.49945 0.015544 0.005634 -0.006451 2.39519 4.77148 8.26608 -0.005427 -0.007473 -0.008560 8.59732 13.50799 6.37003 -0.002118 -0.004169 -0.012209 8.62754 2.71767 6.69810 0.000505 0.005885 0.005610 4.33197 10.57611 6.69077 -0.006552 -0.006960 0.002493 4.19434 5.29752 6.66461 -0.003378 -0.002028 0.006410 0.58516 7.23906 8.81398 -0.000214 -0.002754 -0.000100 2.90624 7.20771 22.97562 0.000938 -0.011966 0.006579 7.31893 11.05978 5.32675 -0.000097 0.001315 -0.003927 7.42551 5.22937 5.94059 -0.004203 0.006885 0.007753 2.27038 15.21603 9.24328 -0.003997 0.000344 0.009706 2.84844 1.71129 9.73363 0.002565 0.001725 0.003342 6.91508 11.29609 10.02340 -0.003319 -0.006174 -0.002250 7.24584 5.68511 8.48751 -0.003848 -0.006463 -0.007032 0.53741 11.15970 6.14075 0.003726 0.000399 0.005693 0.74445 5.13871 6.08022 0.004098 0.001884 -0.004503 3.25286 7.39007 2.81461 0.004638 0.004566 0.002906 4.56018 4.51054 1.02805 -0.009457 0.035095 -0.016065 3.45127 11.90992 1.90205 0.000497 0.011766 -0.004738 8.58025 4.69347 1.44671 -0.003231 -0.001701 -0.000645 8.58743 9.80102 1.47049 -0.022728 -0.023157 -0.002334 1.34713 5.30007 1.89186 0.005360 0.000796 -0.001732 0.53129 11.68335 1.31822 0.005347 0.001127 -0.000409 9.32270 7.01252 1.71726 0.002388 -0.010595 0.000894 1.36972 9.47734 1.94771 -0.003047 -0.013410 0.002145 4.19518 2.08439 0.61660 -0.012644 -0.005805 -0.029707 3.54443 14.27467 1.90007 0.000381 -0.013619 0.005582 6.26354 2.98806 1.66207 0.035308 0.001680 -0.002010 5.68586 13.00905 1.80262 0.008949 -0.002276 -0.000257 9.22991 5.51830 3.63634 -0.004132 -0.001810 0.019236 0.00432 10.71901 3.48948 0.002918 -0.006170 -0.025209 4.15266 2.93564 2.90040 -0.022273 0.004160 0.034006 4.35629 13.06226 3.84815 -0.004476 -0.006414 -0.007527 8.33705 1.43538 0.19050 0.013745 -0.005029 -0.010868 4.81883 14.51471 9.95213 0.013429 -0.023926 0.014726 0.73122 2.89185 4.27502 -0.000282 0.006953 0.006692 1.07501 13.40960 3.85955 -0.013892 0.000170 -0.016026 6.87603 6.72886 0.38324 0.013913 -0.001096 -0.002043 5.09452 8.76328 0.56807 -0.000364 -0.004072 -0.005227 1.44470 0.79110 22.85139 -0.002837 -0.006115 -0.001643 0.99667 14.35914 0.33250 0.002386 0.003280 0.002096 7.40272 2.88098 4.15123 -0.000350 0.001381 0.012109 7.69054 13.38614 3.61457 -0.002627 0.001740 -0.001513 5.06414 0.20663 7.96125 -0.002803 0.003427 0.008872 9.34607 7.53764 8.36399 0.001057 0.003475 0.000884 0.55906 6.26694 8.90709 0.004556 -0.003073 0.002784 3.71707 7.78383 0.07756 0.005851 -0.005655 0.005914 3.21850 6.27885 22.96388 0.003067 -0.011360 0.009705 6.65304 10.65832 4.70954 0.001883 0.003527 0.000735 6.68866 5.50818 5.35441 -0.003147 -0.001455 0.000597 7.53036 10.36434 6.00792 0.001386 0.004117 0.000681 7.29572 5.47727 6.91936 -0.002745 0.003500 0.003824 2.45151 14.98907 8.28638 0.005480 -0.001800 -0.010570 2.61073 0.73397 9.57823 -0.001542 -0.012341 -0.007407 1.31533 14.97380 9.32072 0.004081 0.001112 -0.001930 3.81917 1.77195 9.75786 0.009765 -0.002210 -0.005443 7.77437 11.38277 9.52788 -0.001794 0.000257 -0.000940 7.96918 5.08961 8.79251 0.003184 0.002836 0.008544 6.44324 10.49445 9.64710 0.007384 0.011349 0.001563 6.40657 5.30745 8.85387 0.004573 0.003917 0.000978 0.27763 10.20983 6.18126 -0.007801 0.000367 -0.000311 0.86757 6.09747 5.88927 -0.000273 0.002854 0.001100 0.30403 11.48800 7.05599 0.000195 0.001434 -0.003970 1.23678 4.97784 6.92165 -0.001391 -0.002381 0.003404 3.70985 8.17208 3.22633 -0.007256 -0.002087 -0.002406 4.01401 6.77474 2.67342 0.003629 -0.006547 -0.000184 7.67010 1.87140 0.76319 -0.007025 0.009991 0.010522 7.89739 1.34443 22.32955 0.000202 0.007892 -0.005254 5.04116 15.22694 9.26871 0.005962 0.013462 -0.015771 3.82632 14.51983 9.94652 -0.010195 0.002399 -0.002981 1.37420 2.58089 4.96715 -0.000304 -0.003068 0.002858 1.78794 13.61372 4.52769 0.009758 0.003259 0.012512 0.54194 2.07818 3.73193 -0.001887 -0.003828 0.000424 0.73522 14.36032 3.65417 -0.001106 -0.008746 -0.014089 6.25555 7.51008 0.41017 0.001756 0.000800 0.002247 5.15217 9.05921 1.52307 -0.001131 0.000448 0.000375 7.76533 7.07213 0.64372 -0.000666 0.004875 0.001750 5.28974 9.56772 0.05381 -0.003643 0.006028 -0.002808 0.62136 1.24696 0.14856 -0.002230 0.006363 0.004250 0.04945 14.27639 0.13828 -0.000798 -0.001905 0.002561 2.22181 1.27759 0.19415 0.004791 -0.001773 0.000465 1.24397 15.35263 0.19853 0.001665 -0.004156 -0.006889 7.32098 1.92474 4.40474 -0.004435 0.007923 -0.002608 7.52095 14.31358 3.89302 0.002902 0.001817 -0.002359 6.97655 2.94366 3.25220 -0.007958 0.003621 -0.003150 7.00492 13.17929 2.91081 -0.001442 0.001248 0.003763 5.85450 0.04137 7.39567 0.005511 -0.002110 -0.010584 4.31638 15.99161 7.37421 -0.011097 -0.003505 -0.003459 ----------------------------------------------------------------------------------- total drift: -0.040837 0.005716 0.016983 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7915696638 eV energy without entropy= -680.7915696638 energy(sigma->0) = -680.79156966 d Force = 0.3895689E-03[ 0.281E-03, 0.498E-03] d Energy = 0.4119347E-03-0.224E-04 d Force = 0.1084022E+01[ 0.108E+01, 0.108E+01] d Ewald = 0.1084022E+01-0.226E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000412 1 .order -0.000390 -0.000498 -0.000281 (g-gl).g = 0.209E-02 g.g = 0.238E-02 gl.gl = 0.182E-02 g(Force) = 0.238E-02 g(Stress)= 0.000E+00 ortho = 0.106E-03 gamma = 1.14426 trial = 0.19860 opt step = 0.45720 (harmonic = 0.45720) maximal distance =0.00224700 next E = -680.791731 (d E = -0.00057) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1181651E-03 (-0.1451778E-01) number of electron 559.9999999 magnetization augmentation part 34.7852644 magnetization free energy = -0.671217783484E+03 energy without entropy= -0.671217783484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3209207E-03 (-0.3851581E-03) number of electron 559.9999999 magnetization augmentation part 34.7855840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8959 0.8959 free energy = -0.671218104405E+03 energy without entropy= -0.671218104405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2439665E-04 (-0.1081125E-04) number of electron 559.9999999 magnetization augmentation part 34.7855058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 1.0112 1.8177 free energy = -0.671218080008E+03 energy without entropy= -0.671218080008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5195252E-05 (-0.1163196E-04) number of electron 559.9999999 magnetization augmentation part 34.7854756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 2.0808 0.8785 0.8785 free energy = -0.671218074813E+03 energy without entropy= -0.671218074813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1949695E-05 (-0.2149546E-05) number of electron 559.9999999 magnetization augmentation part 34.7854756 magnetization free energy = -0.671218072863E+03 energy without entropy= -0.671218072863E+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 -39.0903 2 -39.1852 3 -38.4742 4 -38.9296 5 -38.5027 6 -38.7011 7 -38.8070 8 -38.6364 9 -43.0443 10 -42.7622 11 -42.9773 12 -43.5232 13 -43.6620 14 -43.5894 15 -43.3630 16 -43.4302 17 -98.3974 18 -98.4024 19 -98.3433 20 -98.6939 21 -98.9600 22 -98.3242 23 -97.9825 24 -97.7686 25 -97.5826 26 -96.9915 27 -96.7968 28 -97.5247 29 -96.8801 30 -96.6366 31 -97.6335 32 -97.2112 33 -78.1970 34 -78.0700 35 -77.9148 36 -78.1488 37 -78.2810 38 -77.8018 39 -77.7082 40 -78.0338 41 -77.6929 42 -78.4635 43 -78.1408 44 -78.6384 45 -78.0796 46 -78.1420 47 -77.7264 48 -78.1086 49 -79.5638 50 -79.5496 51 -78.9519 52 -78.6285 53 -78.7402 54 -79.2396 55 -78.8191 56 -78.3729 57 -78.7547 58 -78.9910 59 -79.4958 60 -77.7215 61 -77.4473 62 -78.6362 63 -77.5052 64 -78.4169 65 -78.0138 66 -78.6587 67 -78.1018 68 -77.3852 69 -77.4485 70 -77.8962 71 -77.3770 72 -78.5712 73 -78.0369 74 -77.5344 75 -77.3307 76 -77.8486 77 -79.0181 78 -78.7203 79 -79.3697 80 -79.0842 81 -79.4793 82 -77.8363 83 -78.4359 84 -78.5968 85 -78.6707 86 -78.8848 87 -42.5083 88 -43.2500 89 -42.6817 90 -43.2029 91 -42.3761 92 -42.4632 93 -42.2755 94 -41.5239 95 -41.9238 96 -41.9405 97 -42.0839 98 -43.1528 99 -42.0872 100 -42.0085 101 -41.8961 102 -41.7716 103 -42.3829 104 -42.5853 105 -41.8574 106 -42.4790 107 -42.7272 108 -42.9981 109 -41.4777 110 -41.9971 111 -41.9952 112 -42.3822 113 -42.2438 114 -42.6158 115 -41.9448 116 -41.9724 117 -42.2784 118 -42.4229 119 -42.5420 120 -43.2696 121 -41.2332 122 -42.5299 123 -41.5167 124 -40.7835 125 -42.0116 126 -42.2804 127 -41.8130 128 -41.5924 129 -42.4250 130 -42.3653 E-fermi : -3.4835 XC(G=0): -4.1644 alpha+bet : -3.3226 Fermi energy: -3.4834585265 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9102 2.00000 2 -31.8224 2.00000 3 -31.6572 2.00000 4 -31.5424 2.00000 5 -31.4150 2.00000 6 -31.3737 2.00000 7 -31.2427 2.00000 8 -31.2272 2.00000 9 -27.3971 2.00000 10 -27.0756 2.00000 11 -26.8507 2.00000 12 -26.7420 2.00000 13 -26.6971 2.00000 14 -26.6628 2.00000 15 -26.2859 2.00000 16 -26.1971 2.00000 17 -24.3348 2.00000 18 -24.1238 2.00000 19 -24.1110 2.00000 20 -23.9834 2.00000 21 -23.9463 2.00000 22 -23.8644 2.00000 23 -23.7710 2.00000 24 -23.7340 2.00000 25 -23.6268 2.00000 26 -23.6090 2.00000 27 -23.4506 2.00000 28 -23.4386 2.00000 29 -23.4147 2.00000 30 -23.4074 2.00000 31 -23.3896 2.00000 32 -23.3766 2.00000 33 -23.2240 2.00000 34 -23.1850 2.00000 35 -23.1802 2.00000 36 -23.1735 2.00000 37 -23.0784 2.00000 38 -22.9964 2.00000 39 -22.9460 2.00000 40 -22.9124 2.00000 41 -22.8706 2.00000 42 -22.8429 2.00000 43 -22.7170 2.00000 44 -22.6637 2.00000 45 -22.5980 2.00000 46 -22.5935 2.00000 47 -22.5783 2.00000 48 -22.5613 2.00000 49 -22.5112 2.00000 50 -22.5080 2.00000 51 -22.4796 2.00000 52 -22.4324 2.00000 53 -22.4131 2.00000 54 -22.3844 2.00000 55 -22.3784 2.00000 56 -22.3495 2.00000 57 -22.2630 2.00000 58 -22.2193 2.00000 59 -22.1724 2.00000 60 -21.9773 2.00000 61 -21.8369 2.00000 62 -21.7086 2.00000 63 -17.3357 2.00000 64 -17.2226 2.00000 65 -17.2108 2.00000 66 -16.8884 2.00000 67 -16.6640 2.00000 68 -16.4694 2.00000 69 -16.4068 2.00000 70 -16.3128 2.00000 71 -15.4802 2.00000 72 -15.4075 2.00000 73 -15.3609 2.00000 74 -15.3516 2.00000 75 -15.3260 2.00000 76 -15.2631 2.00000 77 -15.1763 2.00000 78 -15.1699 2.00000 79 -15.1636 2.00000 80 -15.1251 2.00000 81 -15.0708 2.00000 82 -15.0324 2.00000 83 -14.9613 2.00000 84 -14.9303 2.00000 85 -14.9162 2.00000 86 -14.9037 2.00000 87 -14.8892 2.00000 88 -14.8472 2.00000 89 -14.8363 2.00000 90 -14.7975 2.00000 91 -14.7660 2.00000 92 -14.7450 2.00000 93 -14.7261 2.00000 94 -14.6978 2.00000 95 -13.0577 2.00000 96 -12.9937 2.00000 97 -12.6900 2.00000 98 -12.6258 2.00000 99 -12.5564 2.00000 100 -12.4329 2.00000 101 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0.824E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23860 8.22799 3.91518 -0.000853 -0.002257 0.005648 5.37059 7.90435 6.43763 0.000109 0.000055 0.002679 5.59146 13.13979 6.01170 0.000020 0.000200 0.002676 5.76289 2.87405 6.68941 0.000371 0.006313 0.004032 0.05738 0.08090 6.19657 -0.002139 -0.005136 -0.000308 3.72687 0.27851 3.62672 -0.007548 -0.000062 -0.007813 2.88040 4.81174 4.23030 -0.004181 -0.000330 0.007511 2.74289 10.85970 4.46808 0.001472 0.001118 -0.007080 8.95519 12.21884 4.74080 0.001433 -0.003035 0.003944 8.84636 4.04198 5.10899 0.003589 -0.004758 0.003585 1.81616 13.14977 1.65389 -0.009817 -0.007241 0.007343 1.78427 2.89252 8.53302 -0.002723 0.002705 -0.007183 1.68446 7.57709 1.55197 0.008296 -0.000397 -0.004377 2.22648 8.10718 8.08531 -0.007900 -0.001486 -0.000548 6.55332 4.99313 1.37068 -0.008536 -0.008780 -0.001077 5.77232 12.84366 9.46925 0.000056 -0.005923 0.001584 8.51698 13.45316 7.87263 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-0.009711 -0.002920 -0.001097 ----------------------------------------------------------------------------------- total drift: -0.037316 0.008660 -0.001029 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7918570375 eV energy without entropy= -680.7918570375 energy(sigma->0) = -680.79185704 d Force = 0.2597100E-03[ 0.153E-03, 0.367E-03] d Energy = 0.2873737E-03-0.277E-04 d Force = 0.1412216E+01[ 0.141E+01, 0.141E+01] d Ewald = 0.1412216E+01-0.219E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1641493E-02 (-0.5778081E-01) number of electron 559.9999999 magnetization augmentation part 34.7843696 magnetization free energy = -0.671216433320E+03 energy without entropy= -0.671216433320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1285119E-02 (-0.1499655E-02) number of electron 559.9999999 magnetization augmentation part 34.7850239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8918 0.8918 free energy = -0.671217718439E+03 energy without entropy= -0.671217718439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9230306E-04 (-0.3992331E-04) number of electron 559.9999999 magnetization augmentation part 34.7848661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 1.0189 1.8417 free energy = -0.671217626136E+03 energy without entropy= -0.671217626136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2508429E-04 (-0.4283000E-04) number of electron 559.9999999 magnetization augmentation part 34.7847964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2812 2.0835 0.8800 0.8800 free energy = -0.671217601052E+03 energy without entropy= -0.671217601052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7333911E-05 (-0.8335855E-05) number of electron 559.9999999 magnetization augmentation part 34.7847964 magnetization free energy = -0.671217593718E+03 energy without entropy= -0.671217593718E+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 -39.0898 2 -39.1855 3 -38.4761 4 -38.9328 5 -38.5063 6 -38.7040 7 -38.8062 8 -38.6359 9 -43.0478 10 -42.7639 11 -42.9827 12 -43.5268 13 -43.6579 14 -43.5906 15 -43.3543 16 -43.4317 17 -98.3984 18 -98.4050 19 -98.3443 20 -98.6939 21 -98.9598 22 -98.3226 23 -97.9846 24 -97.7683 25 -97.5803 26 -96.9919 27 -96.7994 28 -97.5292 29 -96.8813 30 -96.6386 31 -97.6324 32 -97.2097 33 -78.1952 34 -78.0728 35 -77.9150 36 -78.1466 37 -78.2871 38 -77.8004 39 -77.7093 40 -78.0366 41 -77.6919 42 -78.4658 43 -78.1476 44 -78.6400 45 -78.0780 46 -78.1540 47 -77.7262 48 -78.1070 49 -79.5646 50 -79.5412 51 -78.9525 52 -78.6285 53 -78.7423 54 -79.2450 55 -78.8192 56 -78.3766 57 -78.7547 58 -78.9897 59 -79.4917 60 -77.7155 61 -77.4451 62 -78.6342 63 -77.4938 64 -78.4162 65 -78.0225 66 -78.6569 67 -78.0951 68 -77.3897 69 -77.4503 70 -77.8897 71 -77.3783 72 -78.5711 73 -78.0400 74 -77.5420 75 -77.3316 76 -77.8470 77 -79.0175 78 -78.7169 79 -79.3771 80 -79.0789 81 -79.4762 82 -77.8359 83 -78.4387 84 -78.5994 85 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------------------------------------------------------------------------------------- Total -5.36506 -2.89761 -2.63181 -2.23556 0.07191 0.01171 in kB -2.42425 -1.30931 -1.18920 -1.01015 0.03249 0.00529 external pressure = -1.64 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.671E+02 -.296E+02 0.234E+03 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-.118E+02 0.931E+02 -.379E+02 0.130E+01 -.768E+01 -.234E+01 0.408E-04 0.258E-03 0.403E-04 0.194E+02 0.163E+02 0.110E+03 -.226E+02 -.158E+02 -.117E+03 0.322E+01 -.553E+00 0.678E+01 0.286E-03 -.670E-03 0.148E-02 0.253E+02 0.191E+01 0.131E+03 -.303E+02 -.349E+01 -.136E+03 0.493E+01 0.161E+01 0.518E+01 0.173E-04 0.633E-03 0.204E-03 -.585E+02 0.999E+01 -.368E+02 0.650E+02 -.113E+02 0.323E+02 -.648E+01 0.126E+01 0.447E+01 -.926E-04 0.277E-03 -.206E-03 0.535E+02 0.158E+02 -.259E+02 -.596E+02 -.179E+02 0.212E+02 0.608E+01 0.207E+01 0.460E+01 -.250E-04 0.304E-03 -.237E-03 ----------------------------------------------------------------------------------------------- 0.489E+02 -.845E+01 0.171E+02 0.263E-12 0.139E-12 0.455E-11 -.489E+02 0.845E+01 -.172E+02 -.611E-02 0.517E-02 0.133E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23913 8.22762 3.91631 -0.000418 -0.002437 0.003391 5.37085 7.90408 6.43754 0.000472 0.000925 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0.019522 0.73524 14.36011 3.65155 -0.007921 -0.001546 -0.009871 6.25565 7.51066 0.41026 0.022696 -0.008137 0.002085 5.15315 9.05899 1.52282 -0.004571 -0.007720 -0.019076 7.76690 7.07238 0.64435 0.006522 0.018183 0.005107 5.28714 9.56773 0.05293 -0.005234 -0.006831 0.003066 0.62200 1.24686 0.14781 -0.004190 0.009427 0.007055 0.04918 14.27567 0.13813 -0.022876 -0.005719 -0.001946 2.22220 1.27729 0.19376 0.024068 0.010991 0.009361 1.24280 15.35194 0.19911 0.007955 -0.003459 -0.006473 7.31952 1.92637 4.40550 -0.010254 -0.021882 -0.002325 7.52147 14.31324 3.89236 -0.011420 0.072558 0.016748 6.97494 2.94570 3.25278 -0.011871 -0.002271 -0.008149 7.00448 13.17950 2.91062 0.007579 0.007995 0.017360 5.85338 0.04165 7.39349 0.001132 -0.000168 -0.004510 4.31543 15.99150 7.37438 -0.006837 -0.001656 0.003261 ----------------------------------------------------------------------------------- total drift: -0.045960 0.010621 -0.002214 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7916036079 eV energy without entropy= -680.7916036079 energy(sigma->0) = -680.79160361 d Force =-0.2425105E-03[-0.791E-03, 0.306E-03] d Energy =-0.2534296E-03 0.109E-04 d Force = 0.2826809E+01[ 0.283E+01, 0.283E+01] d Ewald = 0.2826811E+01-0.221E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1452820E-03 (-0.3010933E-01) number of electron 559.9999999 magnetization augmentation part 34.7857037 magnetization free energy = -0.671217455770E+03 energy without entropy= -0.671217455770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6535040E-03 (-0.7593730E-03) number of electron 559.9999999 magnetization augmentation part 34.7853088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8953 0.8953 free energy = -0.671218109274E+03 energy without entropy= -0.671218109274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4353328E-04 (-0.2082125E-04) number of electron 559.9999999 magnetization augmentation part 34.7853080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 1.0352 1.7817 free energy = -0.671218065740E+03 energy without entropy= -0.671218065740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9571275E-05 (-0.1959613E-04) number of electron 559.9999999 magnetization augmentation part 34.7853024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 2.0643 0.8810 0.8810 free energy = -0.671218056169E+03 energy without entropy= -0.671218056169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1774104E-05 (-0.3594568E-05) number of electron 559.9999999 magnetization augmentation part 34.7853024 magnetization free energy = -0.671218054395E+03 energy without entropy= -0.671218054395E+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 -39.0894 2 -39.1852 3 -38.4756 4 -38.9321 5 -38.5053 6 -38.7035 7 -38.8065 8 -38.6361 9 -43.0461 10 -42.7631 11 -42.9801 12 -43.5256 13 -43.6586 14 -43.5901 15 -43.3587 16 -43.4313 17 -98.3987 18 -98.4044 19 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XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102472.32429101457.18215************ 687.85953 -47.92984 590.32959 Hartree111487.44793110678.12621************ 429.79840 -34.36097 294.50983 E(xc) -2505.91851 -2506.59241 -2507.56234 0.78234 0.44749 2.02663 Local ************************207656.34616 -1085.06163 97.32268 -805.43017 n-local -668.95524 -677.81851 -681.41151 5.71948 -1.02636 0.86665 augment 153.96791 156.83755 165.13991 -1.83563 -0.62025 -4.73705 Kinetic 10165.94806 10220.77166 10313.90935 -39.75444 -14.02527 -78.02069 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.19751 -10.79811 -8.18265 0.24966 0.25092 0.51304 ------------------------------------------------------------------------------------- Total -5.28098 -2.89542 -2.62537 -2.24229 0.05842 0.05784 in kB -2.38625 -1.30832 -1.18629 -1.01320 0.02640 0.02613 external pressure = -1.63 kB Pullay stress = 0.00 kB VOLUME 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0.000353 0.62169 1.24691 0.14817 -0.003392 0.008107 0.005627 0.04931 14.27602 0.13820 -0.012244 -0.003967 0.000159 2.22201 1.27744 0.19394 0.014830 0.004910 0.005002 1.24336 15.35227 0.19883 0.005013 -0.003284 -0.006784 7.32022 1.92559 4.40514 -0.007499 -0.007090 -0.002692 7.52122 14.31340 3.89268 -0.004581 0.038420 0.007536 6.97571 2.94472 3.25250 -0.010390 0.000737 -0.006294 7.00469 13.17940 2.91071 0.002945 0.004577 0.010586 5.85392 0.04151 7.39454 0.003152 -0.001164 -0.007490 4.31588 15.99156 7.37430 -0.008917 -0.002596 0.000048 ----------------------------------------------------------------------------------- total drift: -0.040006 0.009772 0.002411 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7919017572 eV energy without entropy= -680.7919017572 energy(sigma->0) = -680.79190176 d Force = 0.2886124E-03[ 0.693E-05, 0.570E-03] d Energy = 0.2981493E-03-0.954E-05 d Force =-0.2038853E+01[-0.204E+01,-0.204E+01] d Ewald =-0.2038853E+01 0.724E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7153765E-04 (-0.1302571E-01) number of electron 559.9999999 magnetization augmentation part 34.7837801 magnetization free energy = -0.671218127707E+03 energy without entropy= -0.671218127707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2884141E-03 (-0.3384553E-03) number of electron 559.9999999 magnetization augmentation part 34.7843440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8820 0.8820 free energy = -0.671218416121E+03 energy without entropy= -0.671218416121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1915448E-04 (-0.8839933E-05) number of electron 559.9999999 magnetization augmentation part 34.7841763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 1.1095 1.6450 free energy = -0.671218396966E+03 energy without entropy= -0.671218396966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4192851E-05 (-0.7996135E-05) number of electron 559.9999999 magnetization augmentation part 34.7841763 magnetization free energy = -0.671218392774E+03 energy without entropy= -0.671218392774E+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 -39.0901 2 -39.1856 3 -38.4760 4 -38.9320 5 -38.5054 6 -38.7028 7 -38.8054 8 -38.6363 9 -43.0469 10 -42.7616 11 -42.9792 12 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0.64428 -0.000067 0.012562 0.002649 5.28756 9.56771 0.05310 -0.004395 -0.001724 0.000591 0.62183 1.24699 0.14802 -0.001777 0.006282 0.004778 0.04907 14.27575 0.13816 -0.001559 -0.003568 0.002448 2.22233 1.27741 0.19390 0.002974 -0.002928 -0.000768 1.24308 15.35202 0.19891 0.006884 -0.000963 -0.006443 7.31969 1.92597 4.40533 -0.007277 -0.005032 -0.003547 7.52131 14.31382 3.89258 -0.000518 0.014920 0.000497 6.97510 2.94533 3.25259 -0.005058 -0.000209 0.004747 7.00460 13.17952 2.91080 -0.004645 0.001710 0.002938 5.85363 0.04158 7.39379 -0.003499 0.000524 -0.002043 4.31548 15.99149 7.37435 -0.004462 -0.000708 0.004255 ----------------------------------------------------------------------------------- total drift: -0.046660 0.004830 0.015800 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7922608196 eV energy without entropy= -680.7922608196 energy(sigma->0) = -680.79226082 d Force = 0.3241813E-03[ 0.164E-03, 0.484E-03] d Energy = 0.3590623E-03-0.349E-04 d Force = 0.2468158E+01[ 0.247E+01, 0.247E+01] d Ewald = 0.2468158E+01 0.149E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000359 1 .order -0.000324 -0.000484 -0.000164 (g-gl).g = 0.196E-02 g.g = 0.175E-02 gl.gl = 0.238E-02 g(Force) = 0.175E-02 g(Stress)= 0.000E+00 ortho =-0.186E-04 gamma = 0.81999 trial = 0.27917 opt step = 0.42234 (harmonic = 0.42234) maximal distance =0.00170533 next E = -680.792268 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1194800E-05 (-0.3452877E-02) number of electron 559.9999999 magnetization augmentation part 34.7832967 magnetization free energy = -0.671218395772E+03 energy without entropy= -0.671218395772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7801055E-04 (-0.9763349E-04) number of electron 559.9999999 magnetization augmentation part 34.7836309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8820 0.8820 free energy = -0.671218473782E+03 energy without entropy= -0.671218473782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5808870E-05 (-0.2834764E-05) number of electron 559.9999999 magnetization augmentation part 34.7836309 magnetization free energy = -0.671218467973E+03 energy without entropy= -0.671218467973E+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 -39.0904 2 -39.1858 3 -38.4762 4 -38.9321 5 -38.5056 6 -38.7026 7 -38.8049 8 -38.6363 9 -43.0474 10 -42.7609 11 -42.9788 12 -43.5250 13 -43.6609 14 -43.5892 15 -43.3582 16 -43.4316 17 -98.4004 18 -98.4048 19 -98.3441 20 -98.6963 21 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1.24703 0.14795 -0.001063 0.005237 0.004509 0.04894 14.27562 0.13814 0.004019 -0.003436 0.003772 2.22249 1.27740 0.19387 -0.002976 -0.007092 -0.003487 1.24294 15.35190 0.19895 0.007890 0.000090 -0.006120 7.31942 1.92617 4.40542 -0.007301 -0.003857 -0.003825 7.52136 14.31403 3.89254 0.001562 0.002966 -0.002950 6.97479 2.94564 3.25263 -0.002614 -0.000627 0.010268 7.00456 13.17959 2.91084 -0.008574 0.000183 -0.000867 5.85348 0.04161 7.39341 -0.006999 0.001271 0.000878 4.31528 15.99145 7.37438 -0.002157 0.000170 0.006570 ----------------------------------------------------------------------------------- total drift: -0.045613 0.011292 0.004717 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7923465279 eV energy without entropy= -680.7923465279 energy(sigma->0) = -680.79234653 d Force = 0.6799884E-04[ 0.518E-04, 0.842E-04] d Energy = 0.8570838E-04-0.177E-04 d Force = 0.1265948E+01[ 0.127E+01, 0.127E+01] d Ewald = 0.1265948E+01 0.124E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3169959E-03 (-0.1357154E-01) number of electron 559.9999999 magnetization augmentation part 34.7819147 magnetization free energy = -0.671218156786E+03 energy without entropy= -0.671218156786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2877154E-03 (-0.3500468E-03) number of electron 559.9999999 magnetization augmentation part 34.7825090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9049 0.9049 free energy = -0.671218444502E+03 energy without entropy= -0.671218444502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1717932E-04 (-0.1009671E-04) number of electron 559.9999999 magnetization augmentation part 34.7823300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 1.1110 1.6512 free energy = -0.671218427322E+03 energy without entropy= -0.671218427322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3605019E-05 (-0.8321433E-05) number of electron 559.9999999 magnetization augmentation part 34.7823300 magnetization free energy = -0.671218423717E+03 energy without entropy= -0.671218423717E+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 -39.0913 2 -39.1862 3 -38.4771 4 -38.9327 5 -38.5064 6 -38.7024 7 -38.8033 8 -38.6365 9 -43.0490 10 -42.7590 11 -42.9780 12 -43.5247 13 -43.6624 14 -43.5885 15 -43.3574 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0.001372 5.28628 9.56769 0.05271 -0.003949 -0.002907 0.001226 0.62205 1.24711 0.14780 0.000487 0.003276 0.003793 0.04869 14.27535 0.13810 0.014904 -0.003128 0.006090 2.22281 1.27738 0.19382 -0.014970 -0.015228 -0.009305 1.24265 15.35164 0.19903 0.009837 0.002387 -0.005812 7.31887 1.92657 4.40562 -0.007245 -0.001418 -0.004843 7.52145 14.31445 3.89244 0.005768 -0.021309 -0.010299 6.97416 2.94627 3.25272 0.002774 -0.001422 0.021906 7.00447 13.17972 2.91093 -0.016690 -0.002880 -0.009049 5.85319 0.04168 7.39265 -0.014072 0.002892 0.006333 4.31487 15.99139 7.37443 0.002336 0.002117 0.010934 ----------------------------------------------------------------------------------- total drift: -0.050032 0.007753 0.017435 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7923230714 eV energy without entropy= -680.7923230714 energy(sigma->0) = -680.79232307 d Force =-0.5898345E-04[-0.222E-03, 0.104E-03] d Energy =-0.2345651E-04-0.355E-04 d Force = 0.2532154E+01[ 0.253E+01, 0.253E+01] d Ewald = 0.2532154E+01 0.337E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7895139E-04 (-0.6316124E-02) number of electron 559.9999999 magnetization augmentation part 34.7832819 magnetization free energy = -0.671218348371E+03 energy without entropy= -0.671218348371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1432226E-03 (-0.1607307E-03) number of electron 559.9999999 magnetization augmentation part 34.7829581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8789 0.8789 free energy = -0.671218491593E+03 energy without entropy= -0.671218491593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7981849E-05 (-0.3722506E-05) number of electron 559.9999999 magnetization augmentation part 34.7829581 magnetization free energy = -0.671218483612E+03 energy without entropy= -0.671218483612E+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 -39.0912 2 -39.1862 3 -38.4771 4 -38.9327 5 -38.5064 6 -38.7028 7 -38.8035 8 -38.6365 9 -43.0489 10 -42.7593 11 -42.9782 12 -43.5248 13 -43.6619 14 -43.5887 15 -43.3578 16 -43.4324 17 -98.4023 18 -98.4050 19 -98.3446 20 -98.6967 21 -98.9587 22 -98.3240 23 -97.9880 24 -97.7676 25 -97.5805 26 -96.9920 27 -96.8014 28 -97.5268 29 -96.8835 30 -96.6359 31 -97.6312 32 -97.2087 33 -78.1973 34 -78.0689 35 -77.9218 36 -78.1464 37 -78.2874 38 -77.8063 39 -77.7110 40 -78.0372 41 -77.6973 42 -78.4677 43 -78.1398 44 -78.6410 45 -78.0819 46 -78.1464 47 -77.7284 48 -78.1126 49 -79.5647 50 -79.5433 51 -78.9534 52 -78.6259 53 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alpha+bet : -3.3226 Fermi energy: -3.4827599649 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9112 2.00000 2 -31.8231 2.00000 3 -31.6604 2.00000 4 -31.5390 2.00000 5 -31.4167 2.00000 6 -31.3737 2.00000 7 -31.2464 2.00000 8 -31.2301 2.00000 9 -27.3936 2.00000 10 -27.0796 2.00000 11 -26.8540 2.00000 12 -26.7462 2.00000 13 -26.6990 2.00000 14 -26.6608 2.00000 15 -26.2705 2.00000 16 -26.1983 2.00000 17 -24.3300 2.00000 18 -24.1246 2.00000 19 -24.1094 2.00000 20 -23.9783 2.00000 21 -23.9444 2.00000 22 -23.8681 2.00000 23 -23.7683 2.00000 24 -23.7290 2.00000 25 -23.6284 2.00000 26 -23.6048 2.00000 27 -23.4554 2.00000 28 -23.4383 2.00000 29 -23.4177 2.00000 30 -23.4070 2.00000 31 -23.3874 2.00000 32 -23.3752 2.00000 33 -23.2222 2.00000 34 -23.1845 2.00000 35 -23.1716 2.00000 36 -23.1677 2.00000 37 -23.0760 2.00000 38 -22.9986 2.00000 39 -22.9492 2.00000 40 -22.9178 2.00000 41 -22.8735 2.00000 42 -22.8476 2.00000 43 -22.7181 2.00000 44 -22.6630 2.00000 45 -22.5990 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2.00000 144 -9.3945 2.00000 145 -9.3489 2.00000 146 -9.3166 2.00000 147 -9.2588 2.00000 148 -9.2173 2.00000 149 -9.1650 2.00000 150 -9.1333 2.00000 151 -9.0906 2.00000 152 -9.0573 2.00000 153 -9.0178 2.00000 154 -8.9677 2.00000 155 -8.9229 2.00000 156 -8.8099 2.00000 157 -8.7576 2.00000 158 -8.5652 2.00000 159 -8.5249 2.00000 160 -8.4869 2.00000 161 -8.3306 2.00000 162 -8.2280 2.00000 163 -8.1507 2.00000 164 -8.1500 2.00000 165 -8.1307 2.00000 166 -7.8455 2.00000 167 -7.8128 2.00000 168 -7.7364 2.00000 169 -7.5724 2.00000 170 -7.5091 2.00000 171 -7.4669 2.00000 172 -7.3011 2.00000 173 -7.2136 2.00000 174 -7.1898 2.00000 175 -7.1502 2.00000 176 -7.1284 2.00000 177 -7.0602 2.00000 178 -7.0009 2.00000 179 -6.9849 2.00000 180 -6.9488 2.00000 181 -6.9221 2.00000 182 -6.8979 2.00000 183 -6.8770 2.00000 184 -6.8465 2.00000 185 -6.8183 2.00000 186 -6.8115 2.00000 187 -6.7478 2.00000 188 -6.7009 2.00000 189 -6.6763 2.00000 190 -6.6664 2.00000 191 -6.6319 2.00000 192 -6.6096 2.00000 193 -6.5913 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2.9205 0.00000 295 2.9719 0.00000 296 3.0057 0.00000 297 3.0364 0.00000 298 3.1022 0.00000 299 3.1771 0.00000 300 3.1836 0.00000 301 3.2184 0.00000 302 3.2396 0.00000 303 3.2579 0.00000 304 3.3331 0.00000 305 3.3832 0.00000 306 3.3980 0.00000 307 3.4185 0.00000 308 3.4862 0.00000 309 3.4900 0.00000 310 3.5462 0.00000 311 3.6032 0.00000 312 3.6079 0.00000 313 3.6355 0.00000 314 3.6394 0.00000 315 3.6784 0.00000 316 3.7055 0.00000 317 3.7603 0.00000 318 3.7732 0.00000 319 3.8218 0.00000 320 3.8594 0.00000 321 3.9166 0.00000 322 3.9410 0.00000 323 3.9941 0.00000 324 4.0207 0.00000 325 4.0377 0.00000 326 4.0645 0.00000 327 4.1086 0.00000 328 4.1388 0.00000 329 4.1676 0.00000 330 4.2101 0.00000 331 4.2459 0.00000 332 4.2646 0.00000 333 4.2765 0.00000 334 4.2975 0.00000 335 4.3301 0.00000 336 4.3533 0.00000 337 4.3879 0.00000 338 4.4042 0.00000 339 4.4317 0.00000 340 4.4427 0.00000 341 4.4735 0.00000 342 4.4761 0.00000 343 4.5007 0.00000 344 4.5347 0.00000 345 4.5656 0.00000 346 4.5802 0.00000 347 4.6024 0.00000 348 4.6261 0.00000 349 4.6357 0.00000 350 4.6671 0.00000 351 4.6793 0.00000 352 4.6987 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9112 2.00000 2 -31.8231 2.00000 3 -31.6604 2.00000 4 -31.5390 2.00000 5 -31.4167 2.00000 6 -31.3737 2.00000 7 -31.2464 2.00000 8 -31.2301 2.00000 9 -27.3936 2.00000 10 -27.0795 2.00000 11 -26.8541 2.00000 12 -26.7461 2.00000 13 -26.6991 2.00000 14 -26.6608 2.00000 15 -26.2706 2.00000 16 -26.1983 2.00000 17 -24.3310 2.00000 18 -24.1252 2.00000 19 -24.1084 2.00000 20 -23.9775 2.00000 21 -23.9457 2.00000 22 -23.8691 2.00000 23 -23.7679 2.00000 24 -23.7325 2.00000 25 -23.6285 2.00000 26 -23.6063 2.00000 27 -23.4575 2.00000 28 -23.4276 2.00000 29 -23.4155 2.00000 30 -23.4071 2.00000 31 -23.3891 2.00000 32 -23.3748 2.00000 33 -23.2207 2.00000 34 -23.1841 2.00000 35 -23.1699 2.00000 36 -23.1684 2.00000 37 -23.0761 2.00000 38 -22.9967 2.00000 39 -22.9648 2.00000 40 -22.9176 2.00000 41 -22.8606 2.00000 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2.91087 -0.011623 -0.000998 -0.003900 5.85339 0.04164 7.39317 -0.009585 0.001761 0.002534 4.31515 15.99143 7.37439 -0.000722 0.000824 0.008131 ----------------------------------------------------------------------------------- total drift: -0.048394 0.016679 0.002448 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7923688242 eV energy without entropy= -680.7923688242 energy(sigma->0) = -680.79236882 d Force = 0.6299430E-04[-0.250E-04, 0.151E-03] d Energy = 0.4575272E-04 0.172E-04 d Force =-0.1725363E+01[-0.173E+01,-0.173E+01] d Ewald =-0.1725364E+01 0.161E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7558934E-05 (-0.1467992E-01) number of electron 559.9999999 magnetization augmentation part 34.7831690 magnetization free energy = -0.671218484034E+03 energy without entropy= -0.671218484034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3412543E-03 (-0.3890045E-03) number of electron 559.9999999 magnetization augmentation part 34.7833578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8790 0.8790 free energy = -0.671218825289E+03 energy without entropy= -0.671218825289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2257299E-04 (-0.9379419E-05) number of electron 559.9999999 magnetization augmentation part 34.7832804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2975 1.1108 1.4841 free energy = -0.671218802716E+03 energy without entropy= -0.671218802716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4991183E-05 (-0.8285390E-05) number of electron 559.9999999 magnetization augmentation part 34.7832804 magnetization free energy = -0.671218797725E+03 energy without entropy= -0.671218797725E+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 -39.0912 2 -39.1857 3 -38.4769 4 -38.9328 5 -38.5069 6 -38.7029 7 -38.8038 8 -38.6356 9 -43.0485 10 -42.7603 11 -42.9769 12 -43.5256 13 -43.6609 14 -43.5882 15 -43.3571 16 -43.4329 17 -98.4034 18 -98.4063 19 -98.3446 20 -98.6993 21 -98.9570 22 -98.3236 23 -97.9853 24 -97.7682 25 -97.5804 26 -96.9919 27 -96.8011 28 -97.5273 29 -96.8836 30 -96.6352 31 -97.6305 32 -97.2077 33 -78.1998 34 -78.0715 35 -77.9217 36 -78.1497 37 -78.2857 38 -77.8069 39 -77.7137 40 -78.0392 41 -77.6963 42 -78.4678 43 -78.1384 44 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0.00000 289 2.5144 0.00000 290 2.6214 0.00000 291 2.7949 0.00000 292 2.8357 0.00000 293 2.8763 0.00000 294 2.9220 0.00000 295 2.9729 0.00000 296 3.0058 0.00000 297 3.0364 0.00000 298 3.1027 0.00000 299 3.1774 0.00000 300 3.1836 0.00000 301 3.2183 0.00000 302 3.2399 0.00000 303 3.2587 0.00000 304 3.3332 0.00000 305 3.3825 0.00000 306 3.3979 0.00000 307 3.4190 0.00000 308 3.4851 0.00000 309 3.4903 0.00000 310 3.5470 0.00000 311 3.6031 0.00000 312 3.6083 0.00000 313 3.6356 0.00000 314 3.6389 0.00000 315 3.6784 0.00000 316 3.7047 0.00000 317 3.7612 0.00000 318 3.7739 0.00000 319 3.8216 0.00000 320 3.8592 0.00000 321 3.9179 0.00000 322 3.9407 0.00000 323 3.9935 0.00000 324 4.0212 0.00000 325 4.0372 0.00000 326 4.0643 0.00000 327 4.1082 0.00000 328 4.1387 0.00000 329 4.1675 0.00000 330 4.2103 0.00000 331 4.2454 0.00000 332 4.2663 0.00000 333 4.2771 0.00000 334 4.2975 0.00000 335 4.3308 0.00000 336 4.3526 0.00000 337 4.3886 0.00000 338 4.4050 0.00000 339 4.4313 0.00000 340 4.4423 0.00000 341 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0.116E-04 -.848E-04 ----------------------------------------------------------------------------------------------- 0.486E+02 -.884E+01 0.170E+02 0.298E-12 0.824E-12 0.562E-11 -.486E+02 0.883E+01 -.170E+02 -.336E-02 0.198E-01 0.768E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23936 8.22727 3.91714 -0.000795 -0.003492 0.003893 5.37102 7.90395 6.43759 0.001048 0.001084 0.000823 5.59121 13.14046 6.01322 -0.002697 -0.000725 -0.002178 5.76326 2.87439 6.69135 -0.001366 0.006470 0.002676 0.05661 0.08104 6.19677 -0.003536 -0.002283 -0.000984 3.72357 0.28015 3.62604 -0.004140 -0.001972 -0.009673 2.87970 4.81131 4.23198 -0.002734 0.000003 0.005623 2.74231 10.85905 4.46800 0.002378 -0.000819 -0.007827 8.95493 12.21951 4.74087 0.002697 -0.010588 -0.002003 8.84512 4.04155 5.11010 0.011554 0.007847 -0.001072 1.81545 13.14757 1.65394 -0.000032 0.000493 0.001868 1.78535 2.89242 8.53274 -0.004137 -0.000238 -0.005236 1.68441 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0.009308 7.31888 11.05990 5.32630 -0.000123 0.003768 -0.000943 7.42624 5.23201 5.94240 0.003605 0.001559 -0.001759 2.27061 15.21473 9.24230 -0.013784 -0.002623 -0.005520 2.85031 1.71038 9.73256 0.006674 -0.009236 -0.001592 6.91664 11.29530 10.02286 -0.003497 0.006142 0.003151 7.24596 5.68412 8.48707 -0.000731 0.002499 0.002455 0.53920 11.16001 6.14064 -0.008046 0.011797 0.004049 0.74481 5.13856 6.08086 0.001473 0.006157 -0.001348 3.25255 7.38972 2.81630 -0.004376 -0.001728 -0.001804 4.56138 4.51524 1.02409 -0.007646 -0.025445 0.007091 3.45287 11.90882 1.90094 -0.008618 -0.004173 -0.005517 8.58027 4.69381 1.44573 0.004484 -0.006613 0.010676 8.58562 9.80008 1.47087 -0.001572 -0.010914 -0.002013 1.34772 5.29931 1.89270 -0.004381 0.006243 -0.003686 0.53256 11.68089 1.31558 -0.009018 -0.010952 0.010095 9.32243 7.01136 1.71698 0.008861 0.005455 0.004676 1.36862 9.47523 1.94853 -0.008271 -0.011135 -0.002812 4.19380 2.08764 0.60990 0.018839 0.034219 0.008958 3.54331 14.27271 1.90272 -0.001473 0.005302 -0.001790 6.26373 2.99055 1.66139 -0.026720 -0.003937 -0.005379 5.68640 13.00944 1.80465 0.002457 0.000313 -0.000716 9.23066 5.51738 3.63705 -0.007172 0.000694 -0.010158 0.00386 10.71889 3.48818 0.000602 0.011315 -0.004073 4.14733 2.93649 2.89604 0.013253 0.015470 -0.031741 4.35516 13.05933 3.84934 -0.000485 -0.009559 -0.001905 8.33837 1.43705 0.18965 -0.007697 0.003915 -0.000782 4.82019 14.51400 9.95249 0.000401 0.005802 -0.008798 0.73029 2.89209 4.27611 -0.008550 0.004102 0.003217 1.07378 13.40995 3.85753 0.014886 0.002080 0.000665 6.87802 6.73035 0.38405 0.006670 -0.002636 -0.006224 5.09422 8.76257 0.56735 0.000327 0.000212 -0.002556 1.44533 0.78974 22.85223 -0.000433 0.006657 0.004978 0.99599 14.35810 0.33291 -0.005969 -0.001106 0.004437 7.39953 2.88320 4.15287 -0.007531 -0.001022 -0.002374 7.69004 13.38631 3.61457 0.001861 0.020896 0.008975 5.06375 0.20595 7.96091 -0.000041 -0.003253 -0.010710 9.34593 7.53712 8.36543 0.003818 0.003048 -0.001121 0.55913 6.26589 8.90786 0.003203 -0.002996 0.001412 3.71815 7.77918 0.07800 0.003834 0.000009 0.007163 3.22198 6.27397 22.96864 -0.002171 -0.013038 0.010400 6.65214 10.65877 4.70979 0.002082 0.003210 -0.002636 6.68772 5.50667 5.35664 -0.007667 0.002846 -0.000763 7.52954 10.36480 6.00797 0.002893 0.003327 0.002263 7.29617 5.47899 6.92161 -0.006096 -0.000482 0.002639 2.45121 14.98777 8.28488 0.006969 0.001328 0.003479 2.61163 0.73306 9.57607 0.002466 -0.003126 -0.002518 1.31501 14.97312 9.31907 0.014896 0.003752 0.000845 3.82133 1.77040 9.75496 -0.000342 -0.004102 -0.005126 7.77596 11.38298 9.52779 0.001086 -0.003739 -0.003375 7.97020 5.09034 8.79347 0.000003 0.001291 0.006741 6.44473 10.49446 9.64565 0.005201 0.001098 -0.001801 6.40692 5.30747 8.85480 0.003627 0.000471 0.000023 0.27621 10.21116 6.18275 -0.006440 -0.007872 -0.001873 0.86861 6.09779 5.89155 -0.002853 -0.004634 -0.001030 0.30408 11.49021 7.05474 0.006730 0.000075 0.000516 1.23571 4.97698 6.92295 -0.002517 -0.001968 0.000823 3.70993 8.17153 3.22730 -0.003214 0.006609 0.001162 4.01333 6.77438 2.67405 0.006808 -0.009442 -0.000062 7.67082 1.87220 0.76321 0.011075 0.001024 -0.002793 7.89899 1.34904 22.32816 0.002923 0.007800 -0.003110 5.04235 15.22712 9.26841 0.001224 -0.012667 0.004877 3.82716 14.52024 9.94696 0.010922 -0.002986 -0.002543 1.37272 2.57972 4.96789 0.003132 0.002804 0.007896 1.78796 13.61499 4.52528 -0.013438 -0.002856 -0.006599 0.54032 2.07821 3.73341 -0.003632 -0.002074 -0.005112 0.73491 14.35993 3.65003 -0.009368 0.004939 -0.007749 6.25639 7.51071 0.41039 0.011149 0.004533 0.000771 5.15332 9.05871 1.52222 -0.003326 -0.000379 -0.001229 7.76751 7.07311 0.64473 -0.005750 0.011180 0.001406 5.28600 9.56765 0.05266 -0.002769 0.001819 -0.001284 0.62208 1.24720 0.14783 0.004246 0.000917 0.002752 0.04875 14.27522 0.13816 0.005798 -0.003435 0.004005 2.22277 1.27722 0.19373 -0.006256 -0.009560 -0.005589 1.24272 15.35159 0.19896 0.008229 -0.000964 -0.004952 7.31862 1.92662 4.40560 -0.005975 0.009481 -0.006439 7.52152 14.31447 3.89233 0.004691 -0.013302 -0.007574 6.97399 2.94641 3.25298 -0.000991 0.000628 0.012456 7.00426 13.17973 2.91089 -0.007078 -0.000343 0.000372 5.85296 0.04173 7.39251 -0.006887 0.001046 0.000286 4.31476 15.99138 7.37457 -0.001468 0.000484 0.006444 ----------------------------------------------------------------------------------- total drift: -0.047267 0.007847 0.014525 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7927887439 eV energy without entropy= -680.7927887439 energy(sigma->0) = -680.79278874 d Force = 0.3960422E-03[ 0.243E-03, 0.549E-03] d Energy = 0.4199197E-03-0.239E-04 d Force = 0.1106857E+01[ 0.111E+01, 0.111E+01] d Ewald = 0.1106857E+01 0.294E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000420 1 .order -0.000396 -0.000549 -0.000243 (g-gl).g = 0.142E-02 g.g = 0.158E-02 gl.gl = 0.175E-02 g(Force) = 0.158E-02 g(Stress)= 0.000E+00 ortho = 0.128E-03 gamma = 0.81000 trial = 0.32605 opt step = 0.58582 (harmonic = 0.58582) maximal distance =0.00215181 next E = -680.792862 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9429884E-04 (-0.9285147E-02) number of electron 559.9999999 magnetization augmentation part 34.7833154 magnetization free energy = -0.671218708417E+03 energy without entropy= -0.671218708417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2039383E-03 (-0.2468459E-03) number of electron 559.9999999 magnetization augmentation part 34.7834856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8974 0.8974 free energy = -0.671218912355E+03 energy without entropy= -0.671218912355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1436264E-04 (-0.6844367E-05) number of electron 559.9999999 magnetization augmentation part 34.7834245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 1.0920 1.4882 free energy = -0.671218897993E+03 energy without entropy= -0.671218897993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2631998E-05 (-0.5927828E-05) number of electron 559.9999999 magnetization augmentation part 34.7834245 magnetization free energy = -0.671218895361E+03 energy without entropy= -0.671218895361E+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 -39.0913 2 -39.1853 3 -38.4768 4 -38.9332 5 -38.5077 6 -38.7032 7 -38.8039 8 -38.6346 9 -43.0485 10 -42.7609 11 -42.9756 12 -43.5267 13 -43.6598 14 -43.5879 15 -43.3559 16 -43.4335 17 -98.4046 18 -98.4077 19 -98.3446 20 -98.7014 21 -98.9555 22 -98.3233 23 -97.9840 24 -97.7684 25 -97.5801 26 -96.9918 27 -96.8011 28 -97.5278 29 -96.8839 30 -96.6345 31 -97.6297 32 -97.2068 33 -78.2024 34 -78.0749 35 -77.9216 36 -78.1532 37 -78.2842 38 -77.8079 39 -77.7168 40 -78.0408 41 -77.6963 42 -78.4684 43 -78.1363 44 -78.6459 45 -78.0875 46 -78.1433 47 -77.7275 48 -78.1144 49 -79.5666 50 -79.5430 51 -78.9530 52 -78.6250 53 -78.7406 54 -79.2402 55 -78.8243 56 -78.3793 57 -78.7550 58 -78.9861 59 -79.4930 60 -77.7200 61 -77.4461 62 -78.6315 63 -77.5084 64 -78.4125 65 -78.0097 66 -78.6577 67 -78.1005 68 -77.3844 69 -77.4466 70 -77.8983 71 -77.3791 72 -78.5663 73 -78.0342 74 -77.5345 75 -77.3268 76 -77.8469 77 -79.0191 78 -78.7192 79 -79.3761 80 -79.0787 81 -79.4729 82 -77.8325 83 -78.4331 84 -78.5993 85 -78.6688 86 -78.8872 87 -42.5116 88 -43.2534 89 -42.6841 90 -43.1920 91 -42.3747 92 -42.4670 93 -42.2794 94 -41.5197 95 -41.9205 96 -41.9370 97 -42.0724 98 -43.1507 99 -42.0944 100 -42.0152 101 -41.9002 102 -41.7755 103 -42.3869 104 -42.5751 105 -41.8548 106 -42.4764 107 -42.7271 108 -43.0004 109 -41.4744 110 -41.9934 111 -41.9948 112 -42.3823 113 -42.2516 114 -42.6136 115 -41.9507 116 -41.9818 117 -42.2757 118 -42.4215 119 -42.5334 120 -43.2655 121 -41.2254 122 -42.5243 123 -41.5074 124 -40.7811 125 -42.0075 126 -42.2688 127 -41.8100 128 -41.5897 129 -42.4226 130 -42.3652 E-fermi : -3.4821 XC(G=0): -4.1572 alpha+bet : -3.3226 Fermi energy: -3.4820798769 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9103 2.00000 2 -31.8231 2.00000 3 -31.6609 2.00000 4 -31.5394 2.00000 5 -31.4171 2.00000 6 -31.3718 2.00000 7 -31.2476 2.00000 8 -31.2297 2.00000 9 -27.3961 2.00000 10 -27.0766 2.00000 11 -26.8558 2.00000 12 -26.7462 2.00000 13 -26.6988 2.00000 14 -26.6602 2.00000 15 -26.2690 2.00000 16 -26.1950 2.00000 17 -24.3313 2.00000 18 -24.1261 2.00000 19 -24.1099 2.00000 20 -23.9794 2.00000 21 -23.9443 2.00000 22 -23.8684 2.00000 23 -23.7696 2.00000 24 -23.7289 2.00000 25 -23.6280 2.00000 26 -23.6041 2.00000 27 -23.4558 2.00000 28 -23.4406 2.00000 29 -23.4166 2.00000 30 -23.4067 2.00000 31 -23.3928 2.00000 32 -23.3754 2.00000 33 -23.2188 2.00000 34 -23.1840 2.00000 35 -23.1767 2.00000 36 -23.1700 2.00000 37 -23.0740 2.00000 38 -22.9987 2.00000 39 -22.9506 2.00000 40 -22.9120 2.00000 41 -22.8754 2.00000 42 -22.8481 2.00000 43 -22.7192 2.00000 44 -22.6655 2.00000 45 -22.5962 2.00000 46 -22.5913 2.00000 47 -22.5781 2.00000 48 -22.5573 2.00000 49 -22.5162 2.00000 50 -22.5156 2.00000 51 -22.4784 2.00000 52 -22.4360 2.00000 53 -22.4108 2.00000 54 -22.3912 2.00000 55 -22.3706 2.00000 56 -22.3540 2.00000 57 -22.2562 2.00000 58 -22.2195 2.00000 59 -22.1610 2.00000 60 -21.9726 2.00000 61 -21.8293 2.00000 62 -21.7065 2.00000 63 -17.3321 2.00000 64 -17.2218 2.00000 65 -17.2133 2.00000 66 -16.8838 2.00000 67 -16.6640 2.00000 68 -16.4727 2.00000 69 -16.4111 2.00000 70 -16.3104 2.00000 71 -15.4805 2.00000 72 -15.4077 2.00000 73 -15.3612 2.00000 74 -15.3519 2.00000 75 -15.3264 2.00000 76 -15.2637 2.00000 77 -15.1798 2.00000 78 -15.1733 2.00000 79 -15.1674 2.00000 80 -15.1225 2.00000 81 -15.0681 2.00000 82 -15.0295 2.00000 83 -14.9598 2.00000 84 -14.9321 2.00000 85 -14.9150 2.00000 86 -14.9055 2.00000 87 -14.8913 2.00000 88 -14.8464 2.00000 89 -14.8376 2.00000 90 -14.8022 2.00000 91 -14.7696 2.00000 92 -14.7476 2.00000 93 -14.7302 2.00000 94 -14.7018 2.00000 95 -13.0557 2.00000 96 -12.9996 2.00000 97 -12.6964 2.00000 98 -12.6247 2.00000 99 -12.5574 2.00000 100 -12.4387 2.00000 101 -12.1543 2.00000 102 -12.0302 2.00000 103 -12.0195 2.00000 104 -11.7869 2.00000 105 -11.7741 2.00000 106 -11.7568 2.00000 107 -11.7449 2.00000 108 -11.6513 2.00000 109 -11.5999 2.00000 110 -11.5652 2.00000 111 -11.4480 2.00000 112 -11.4162 2.00000 113 -11.3897 2.00000 114 -11.3086 2.00000 115 -11.2225 2.00000 116 -11.1179 2.00000 117 -11.0847 2.00000 118 -11.0794 2.00000 119 -10.9991 2.00000 120 -10.9633 2.00000 121 -10.9320 2.00000 122 -10.8080 2.00000 123 -10.7721 2.00000 124 -10.6788 2.00000 125 -10.5026 2.00000 126 -10.4841 2.00000 127 -10.3594 2.00000 128 -10.3054 2.00000 129 -10.2806 2.00000 130 -10.2291 2.00000 131 -10.1495 2.00000 132 -10.1178 2.00000 133 -10.1052 2.00000 134 -10.0585 2.00000 135 -9.9934 2.00000 136 -9.9143 2.00000 137 -9.8279 2.00000 138 -9.7662 2.00000 139 -9.6437 2.00000 140 -9.5569 2.00000 141 -9.5222 2.00000 142 -9.4243 2.00000 143 -9.4139 2.00000 144 -9.3935 2.00000 145 -9.3493 2.00000 146 -9.3152 2.00000 147 -9.2574 2.00000 148 -9.2149 2.00000 149 -9.1645 2.00000 150 -9.1340 2.00000 151 -9.0916 2.00000 152 -9.0563 2.00000 153 -9.0170 2.00000 154 -8.9652 2.00000 155 -8.9217 2.00000 156 -8.8077 2.00000 157 -8.7570 2.00000 158 -8.5656 2.00000 159 -8.5258 2.00000 160 -8.4858 2.00000 161 -8.3304 2.00000 162 -8.2272 2.00000 163 -8.1515 2.00000 164 -8.1491 2.00000 165 -8.1321 2.00000 166 -7.8451 2.00000 167 -7.8095 2.00000 168 -7.7374 2.00000 169 -7.5744 2.00000 170 -7.5097 2.00000 171 -7.4677 2.00000 172 -7.3011 2.00000 173 -7.2140 2.00000 174 -7.1916 2.00000 175 -7.1503 2.00000 176 -7.1296 2.00000 177 -7.0609 2.00000 178 -7.0002 2.00000 179 -6.9841 2.00000 180 -6.9492 2.00000 181 -6.9222 2.00000 182 -6.8964 2.00000 183 -6.8760 2.00000 184 -6.8461 2.00000 185 -6.8186 2.00000 186 -6.8110 2.00000 187 -6.7487 2.00000 188 -6.7012 2.00000 189 -6.6766 2.00000 190 -6.6643 2.00000 191 -6.6312 2.00000 192 -6.6112 2.00000 193 -6.5916 2.00000 194 -6.5446 2.00000 195 -6.5204 2.00000 196 -6.4790 2.00000 197 -6.4496 2.00000 198 -6.4362 2.00000 199 -6.3786 2.00000 200 -6.3554 2.00000 201 -6.3527 2.00000 202 -6.3017 2.00000 203 -6.2777 2.00000 204 -6.2653 2.00000 205 -6.2501 2.00000 206 -6.2279 2.00000 207 -6.2135 2.00000 208 -6.1549 2.00000 209 -6.1480 2.00000 210 -6.1125 2.00000 211 -6.0745 2.00000 212 -6.0529 2.00000 213 -6.0186 2.00000 214 -5.9953 2.00000 215 -5.9687 2.00000 216 -5.9477 2.00000 217 -5.9113 2.00000 218 -5.8705 2.00000 219 -5.7833 2.00000 220 -5.7594 2.00000 221 -5.7289 2.00000 222 -5.6992 2.00000 223 -5.6798 2.00000 224 -5.6716 2.00000 225 -5.6405 2.00000 226 -5.6264 2.00000 227 -5.6094 2.00000 228 -5.5821 2.00000 229 -5.5571 2.00000 230 -5.5175 2.00000 231 -5.4888 2.00000 232 -5.4692 2.00000 233 -5.4247 2.00000 234 -5.3765 2.00000 235 -5.2889 2.00000 236 -5.2510 2.00000 237 -5.2315 2.00000 238 -5.2240 2.00000 239 -5.2036 2.00000 240 -5.1536 2.00000 241 -5.1276 2.00000 242 -5.0627 2.00000 243 -5.0001 2.00000 244 -4.9523 2.00000 245 -4.9267 2.00000 246 -4.8826 2.00000 247 -4.8495 2.00000 248 -4.8012 2.00000 249 -4.7844 2.00000 250 -4.7735 2.00000 251 -4.7257 2.00000 252 -4.7158 2.00000 253 -4.6745 2.00000 254 -4.6500 2.00000 255 -4.6349 2.00000 256 -4.5937 2.00000 257 -4.5736 2.00000 258 -4.5506 2.00000 259 -4.5370 2.00000 260 -4.5294 2.00000 261 -4.5046 2.00000 262 -4.4760 2.00000 263 -4.4679 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0.000711 5.59113 13.14060 6.01355 -0.003074 -0.001163 -0.002783 5.76332 2.87454 6.69181 -0.000955 0.006144 0.002493 0.05640 0.08102 6.19681 -0.003624 -0.000967 -0.001386 3.72277 0.28050 3.62579 -0.002306 -0.002430 -0.009412 2.87951 4.81122 4.23243 -0.002607 0.000131 0.004789 2.74221 10.85890 4.46789 0.002307 -0.001283 -0.007987 8.95489 12.21958 4.74091 0.003537 -0.012553 -0.004685 8.84497 4.04150 5.11034 0.011342 0.009957 -0.000743 1.81524 13.14704 1.65398 0.003560 0.003100 0.001681 1.78552 2.89245 8.53260 -0.002076 -0.003760 -0.003768 1.68460 7.57495 1.55250 0.015726 0.000057 -0.006820 2.22713 8.10637 8.08678 -0.012183 0.013746 -0.005335 6.55363 4.99553 1.37085 -0.005792 -0.013300 -0.004734 5.77344 12.84286 9.46924 -0.000759 0.001831 0.003635 8.51796 13.45359 7.87254 -0.014644 -0.005649 0.006218 8.77695 2.65482 8.19829 -0.011347 -0.004813 -0.024949 4.18171 10.48712 8.15863 -0.009547 -0.015081 0.001592 3.78558 5.36727 8.08565 0.007292 0.009240 0.004788 9.52122 5.56677 2.17992 0.011666 -0.000446 -0.014043 0.18022 10.41758 2.01606 0.022603 0.025905 0.011015 4.71103 3.08115 1.53569 -0.008017 -0.002487 -0.015513 4.33370 13.05580 2.36756 -0.017692 0.004748 0.017874 2.02110 7.96207 5.72250 -0.003188 -0.002198 0.007178 8.30354 8.71578 6.99316 0.001888 0.006833 0.001324 2.80187 14.56213 6.27222 -0.003722 -0.000708 0.000334 2.71808 2.13908 6.39140 0.001654 0.003401 0.003703 6.58211 0.06798 5.17069 -0.000595 0.000766 -0.001173 0.50112 0.11430 3.12625 -0.007339 -0.014850 0.002640 5.88566 6.00206 3.49554 -0.001290 0.001555 0.006667 5.35299 9.46025 3.57602 0.000805 -0.000548 0.003201 4.24630 11.87332 8.74345 -0.003846 0.004362 -0.001159 4.72131 4.64514 8.95529 0.000024 0.004746 0.000904 8.95423 12.11339 8.35204 -0.003196 0.009064 -0.006414 9.46876 3.92507 8.66873 0.008178 0.011313 0.008446 7.05112 13.63961 8.23031 0.011601 0.002823 0.004944 7.48627 2.44388 8.82682 0.004870 0.002977 0.004261 9.28664 14.54906 8.45833 -0.001032 0.009933 -0.005268 0.19429 1.58889 8.50023 0.003708 -0.008978 0.001067 5.24194 9.63543 8.74596 0.007443 -0.001331 -0.006632 3.66300 6.81379 8.48154 0.013323 -0.016105 0.011481 2.83155 9.90949 8.49960 0.004017 0.006936 0.005054 2.39574 4.77062 8.26572 0.012456 0.003940 -0.010812 8.59754 13.50869 6.36979 0.006091 -0.003387 -0.000649 8.62730 2.71920 6.69891 0.000423 -0.006604 0.023599 4.33059 10.57458 6.69003 0.010186 -0.000891 -0.002969 4.19700 5.29853 6.66495 -0.012901 -0.015192 0.005756 0.58567 7.23767 8.81378 0.000204 -0.003013 0.005439 2.90835 7.20140 22.97761 -0.010989 -0.016560 0.008269 7.31890 11.05993 5.32624 -0.001636 0.005676 -0.002786 7.42626 5.23257 5.94272 0.009916 -0.000463 -0.002329 2.27080 15.21457 9.24209 -0.027721 -0.006255 -0.005093 2.85072 1.71012 9.73239 0.005109 -0.009491 -0.002823 6.91694 11.29533 10.02283 -0.007504 0.000218 0.001654 7.24606 5.68396 8.48695 -0.006041 0.002862 0.006303 0.53944 11.16002 6.14057 -0.009450 0.019196 0.008361 0.74489 5.13851 6.08094 0.001474 0.008858 -0.000563 3.25262 7.38956 2.81658 -0.010957 0.002211 -0.000289 4.56144 4.51576 1.02342 -0.006257 -0.021246 0.008604 3.45299 11.90863 1.90066 -0.003828 -0.004734 -0.004496 8.58043 4.69388 1.44573 -0.000309 -0.011749 0.009887 8.58544 9.79983 1.47108 -0.010161 -0.014182 -0.010542 1.34775 5.29928 1.89278 -0.003841 0.004625 -0.001267 0.53281 11.68060 1.31520 -0.013560 -0.020782 0.008502 9.32252 7.01109 1.71699 0.008076 0.008920 0.006429 1.36826 9.47473 1.94870 -0.006204 -0.011817 -0.005926 4.19371 2.08859 0.60869 0.021565 0.035863 0.012629 3.54300 14.27242 1.90318 0.004048 0.002951 -0.000999 6.26350 2.99095 1.66116 -0.028157 -0.004385 -0.003012 5.68655 13.00951 1.80501 0.006403 0.000270 -0.002895 9.23073 5.51725 3.63685 -0.011176 -0.001757 0.010469 0.00380 10.71901 3.48790 0.000785 0.010857 -0.008512 4.14648 2.93683 2.89487 0.009408 0.015568 -0.022052 4.35491 13.05869 3.84973 0.001701 -0.011229 -0.012123 8.33847 1.43745 0.18962 -0.000914 -0.003161 -0.015412 4.82038 14.51404 9.95235 0.004194 -0.002873 -0.001443 0.73012 2.89186 4.27636 -0.013782 0.021053 0.003778 1.07375 13.41003 3.85717 0.010571 0.002383 -0.003307 6.87836 6.73062 0.38409 0.011752 -0.005084 -0.005004 5.09420 8.76254 0.56726 -0.000717 -0.004691 -0.006010 1.44544 0.78949 22.85238 -0.004820 0.008958 0.006174 0.99584 14.35790 0.33306 -0.004277 -0.000052 0.004650 7.39892 2.88381 4.15317 -0.008894 -0.012986 0.001137 7.69003 13.38632 3.61461 -0.002582 0.027494 0.007849 5.06368 0.20579 7.96073 -0.001407 -0.001609 -0.008179 9.34596 7.53709 8.36567 0.003144 0.002486 -0.001643 0.55920 6.26566 8.90802 0.002485 -0.001312 0.000812 3.71820 7.77830 0.07816 0.013176 0.005411 0.007777 3.22252 6.27301 22.96957 -0.000997 -0.014922 0.010506 6.65201 10.65888 4.70979 0.002937 0.003384 -0.002154 6.68757 5.50641 5.35706 -0.012822 0.005184 -0.003788 7.52943 10.36496 6.00797 0.003257 0.001484 0.003919 7.29619 5.47928 6.92201 -0.006858 -0.000739 0.003113 2.45125 14.98755 8.28463 0.007366 0.001544 0.003919 2.61178 0.73281 9.57565 0.004137 -0.001342 -0.001815 1.31484 14.97297 9.31883 0.028572 0.007270 -0.000217 3.82176 1.77011 9.75441 -0.000827 -0.004969 -0.005162 7.77619 11.38295 9.52775 0.003137 -0.002438 -0.004145 7.97035 5.09050 8.79372 0.000525 0.000342 0.006729 6.44502 10.49444 9.64534 0.006587 0.003955 0.000474 6.40696 5.30746 8.85499 0.007911 0.002132 -0.002177 0.27591 10.21141 6.18297 -0.007068 -0.011906 -0.001828 0.86876 6.09789 5.89190 -0.003109 -0.007907 -0.000393 0.30413 11.49063 7.05463 0.008488 -0.002313 -0.003258 1.23551 4.97679 6.92322 -0.003063 -0.001172 -0.001678 3.70987 8.17151 3.22746 -0.002222 0.005256 0.000787 4.01318 6.77427 2.67417 0.012351 -0.012691 -0.000464 7.67115 1.87231 0.76313 0.001432 0.007275 0.004641 7.89927 1.34991 22.32781 0.005936 0.008688 0.004241 5.04254 15.22692 9.26850 0.003376 -0.005647 -0.001871 3.82750 14.52028 9.94700 0.005273 -0.002813 -0.002895 1.37238 2.57963 4.96799 0.009426 -0.000738 0.014584 1.78783 13.61516 4.52483 -0.010751 -0.001393 -0.004479 0.54004 2.07841 3.73375 -0.006176 -0.013828 -0.013179 0.73473 14.35989 3.64919 -0.008537 0.004509 -0.005418 6.25673 7.51080 0.41045 0.008310 0.008249 0.000250 5.15347 9.05858 1.52196 -0.003160 0.001855 0.004133 7.76785 7.07345 0.64493 -0.007833 0.009536 0.001118 5.28532 9.56761 0.05248 -0.001735 0.005303 -0.003095 0.62218 1.24732 0.14778 0.008015 -0.001995 0.001564 0.04865 14.27498 0.13819 0.004460 -0.003519 0.003708 2.22292 1.27708 0.19362 -0.005615 -0.009397 -0.005701 1.24261 15.35142 0.19894 0.008003 -0.002195 -0.004039 7.31812 1.92688 4.40569 -0.005089 0.019468 -0.008102 7.52163 14.31472 3.89219 0.006044 -0.019896 -0.009277 6.97352 2.94686 3.25323 -0.001336 0.001948 0.010911 7.00405 13.17981 2.91091 -0.003668 0.000034 0.003746 5.85262 0.04180 7.39198 -0.004870 0.000355 -0.001587 4.31445 15.99134 7.37471 -0.001980 0.000192 0.005305 ----------------------------------------------------------------------------------- total drift: -0.043034 0.006215 0.012021 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7929703777 eV energy without entropy= -680.7929703777 energy(sigma->0) = -680.79297038 d Force = 0.1310098E-03[ 0.682E-04, 0.194E-03] d Energy = 0.1816338E-03-0.506E-04 d Force = 0.8829439E+00[ 0.883E+00, 0.882E+00] d Ewald = 0.8829440E+00-0.599E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1005742E-03 (-0.1226537E-01) number of electron 560.0000000 magnetization augmentation part 34.7847336 magnetization free energy = -0.671218998567E+03 energy without entropy= -0.671218998567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2742180E-03 (-0.3278869E-03) number of electron 560.0000000 magnetization augmentation part 34.7844233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9511 0.9511 free energy = -0.671219272785E+03 energy without entropy= -0.671219272785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2311012E-04 (-0.9017869E-05) number of electron 560.0000000 magnetization augmentation part 34.7845981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 1.0348 1.8180 free energy = -0.671219249675E+03 energy without entropy= -0.671219249675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3462483E-05 (-0.8348376E-05) number of electron 560.0000000 magnetization augmentation part 34.7845981 magnetization free energy = -0.671219246212E+03 energy without entropy= -0.671219246212E+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 -39.0907 2 -39.1853 3 -38.4774 4 -38.9338 5 -38.5080 6 -38.7043 7 -38.8038 8 -38.6349 9 -43.0490 10 -42.7618 11 -42.9772 12 -43.5263 13 -43.6575 14 -43.5899 15 -43.3551 16 -43.4343 17 -98.4042 18 -98.4084 19 -98.3451 20 -98.7015 21 -98.9536 22 -98.3229 23 -97.9793 24 -97.7696 25 -97.5807 26 -96.9931 27 -96.8007 28 -97.5288 29 -96.8828 30 -96.6357 31 -97.6295 32 -97.2063 33 -78.2025 34 -78.0757 35 -77.9221 36 -78.1516 37 -78.2852 38 -77.8085 39 -77.7146 40 -78.0389 41 -77.6962 42 -78.4699 43 -78.1388 44 -78.6458 45 -78.0868 46 -78.1489 47 -77.7266 48 -78.1138 49 -79.5677 50 -79.5416 51 -78.9533 52 -78.6244 53 -78.7404 54 -79.2399 55 -78.8254 56 -78.3809 57 -78.7554 58 -78.9862 59 -79.4918 60 -77.7170 61 -77.4458 62 -78.6296 63 -77.5005 64 -78.4126 65 -78.0161 66 -78.6537 67 -78.0998 68 -77.3843 69 -77.4479 70 -77.8952 71 -77.3779 72 -78.5642 73 -78.0347 74 -77.5330 75 -77.3310 76 -77.8469 77 -79.0215 78 -78.7194 79 -79.3770 80 -79.0772 81 -79.4724 82 -77.8337 83 -78.4340 84 -78.6009 85 -78.6683 86 -78.8869 87 -42.5127 88 -43.2545 89 -42.6803 90 -43.1895 91 -42.3750 92 -42.4641 93 -42.2789 94 -41.5179 95 -41.9209 96 -41.9373 97 -42.0803 98 -43.1514 99 -42.0936 100 -42.0156 101 -41.9016 102 -41.7788 103 -42.3820 104 -42.5778 105 -41.8578 106 -42.4764 107 -42.7250 108 -42.9956 109 -41.4746 110 -41.9964 111 -41.9997 112 -42.3862 113 -42.2487 114 -42.6189 115 -41.9476 116 -41.9806 117 -42.2734 118 -42.4206 119 -42.5324 120 -43.2645 121 -41.2283 122 -42.5269 123 -41.5115 124 -40.7810 125 -42.0127 126 -42.2777 127 -41.8137 128 -41.5856 129 -42.4241 130 -42.3670 E-fermi : -3.4818 XC(G=0): -4.1596 alpha+bet : -3.3226 Fermi energy: -3.4817993867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.417E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23966 8.22682 3.91815 0.000663 -0.002914 0.001108 5.37123 7.90382 6.43761 0.000674 0.001356 0.000111 5.59101 13.14071 6.01381 -0.003224 -0.000633 -0.003009 5.76337 2.87480 6.69230 -0.001531 0.006112 0.002097 0.05614 0.08099 6.19682 -0.004055 -0.001138 -0.000819 3.72198 0.28079 3.62538 -0.000033 -0.001827 -0.008566 2.87927 4.81113 4.23293 -0.001739 0.000464 0.002539 2.74216 10.85873 4.46765 0.002068 -0.002701 -0.006835 8.95492 12.21941 4.74086 0.002362 -0.009898 -0.005304 8.84503 4.04164 5.11055 0.008697 0.012427 -0.002270 1.81511 13.14660 1.65406 0.005059 0.004380 0.000680 1.78564 2.89240 8.53240 -0.001253 -0.004764 -0.000577 1.68505 7.57461 1.55240 0.010102 -0.000455 -0.005450 2.22691 8.10652 8.08689 -0.008295 0.011901 -0.003927 6.55349 4.99558 1.37077 -0.003491 -0.012149 -0.005066 5.77360 12.84272 9.46933 -0.001095 0.002254 0.002325 8.51797 13.45369 7.87253 -0.004544 0.004047 0.006295 8.77689 2.65504 8.19816 0.001830 -0.006028 0.003533 4.18178 10.48699 8.15862 0.003674 -0.007631 -0.003854 3.78586 5.36732 8.08583 0.002757 0.002097 -0.002848 9.52142 5.56657 2.17993 -0.001929 0.010362 -0.009954 0.18049 10.41771 2.01589 -0.022202 -0.023449 0.007843 4.71070 3.08164 1.53487 0.007835 0.016905 -0.005294 4.33355 13.05561 2.36801 -0.003893 -0.000060 -0.007744 2.02100 7.96182 5.72302 -0.002857 -0.000353 0.005426 8.30369 8.71638 6.99357 0.002528 0.005893 0.002231 2.80165 14.56235 6.27200 -0.003673 -0.000190 0.000113 2.71797 2.13926 6.39127 0.002248 0.002404 0.002872 6.58169 0.06824 5.17066 -0.000451 0.000780 -0.000676 0.50033 0.11443 3.12627 -0.006443 -0.014350 0.002366 5.88556 6.00185 3.49574 -0.001676 0.001577 0.005349 5.35310 9.46014 3.57602 0.000202 -0.000956 0.002764 4.24637 11.87360 8.74310 -0.001828 -0.005067 -0.002723 4.72157 4.64514 8.95543 -0.001466 0.004199 0.002188 8.95444 12.11367 8.35198 -0.001067 0.004245 -0.003074 9.46895 3.92530 8.66897 0.003669 0.006092 0.001882 7.05135 13.63953 8.23040 0.002891 0.003085 0.005477 7.48643 2.44416 8.82721 0.004431 0.002244 0.000441 9.28659 14.54946 8.45833 -0.007173 0.000867 -0.010213 0.19457 1.58913 8.50045 -0.004766 -0.003539 -0.003852 5.24222 9.63515 8.74572 0.002498 0.005501 -0.005660 3.66339 6.81372 8.48167 0.008218 -0.009915 0.011616 2.83192 9.90963 8.49970 -0.007892 0.000240 0.008890 2.39593 4.77045 8.26530 0.016499 0.007146 -0.004799 8.59770 13.50864 6.36972 0.003949 -0.001793 0.002175 8.62723 2.71929 6.69928 -0.001795 -0.004358 0.006078 4.33057 10.57424 6.68990 0.009256 -0.000349 -0.000015 4.19703 5.29825 6.66502 -0.009199 -0.010982 0.007449 0.58574 7.23741 8.81388 -0.000027 -0.001134 0.005633 2.90861 7.20016 22.97815 -0.000341 -0.007629 0.006379 7.31889 11.06007 5.32614 -0.000148 0.003484 0.000288 7.42646 5.23308 5.94298 0.001492 0.001894 -0.005487 2.27047 15.21430 9.24179 0.006464 0.002590 -0.004816 2.85120 1.70970 9.73218 -0.001399 -0.005013 -0.004510 6.91708 11.29537 10.02283 0.000359 -0.000567 -0.002645 7.24605 5.68386 8.48695 0.001783 0.003980 0.006306 0.53950 11.16037 6.14066 -0.010722 -0.004931 -0.001855 0.74500 5.13863 6.08101 -0.000956 -0.002478 0.002466 3.25248 7.38946 2.81683 0.002169 -0.002750 0.000396 4.56138 4.51586 1.02295 -0.007429 0.003615 0.001312 3.45303 11.90836 1.90032 -0.001449 0.000332 -0.000213 8.58057 4.69372 1.44590 -0.002201 -0.013572 0.006261 8.58509 9.79934 1.47109 0.018161 0.004315 0.001958 1.34771 5.29934 1.89282 0.009480 -0.001874 -0.002127 0.53279 11.67996 1.31499 -0.002681 0.004429 -0.006020 9.32275 7.01100 1.71712 0.007714 0.005591 0.006863 1.36780 9.47404 1.94876 -0.000440 -0.005045 -0.004451 4.19402 2.09014 0.60778 0.001915 -0.002269 -0.017858 3.54278 14.27221 1.90359 0.004511 0.002384 0.002072 6.26278 2.99125 1.66089 -0.010821 -0.005442 -0.000735 5.68681 13.00957 1.80529 -0.011580 0.001694 0.006513 9.23060 5.51710 3.63686 -0.007734 -0.002299 0.009482 0.00376 10.71932 3.48747 0.002947 0.012802 0.000290 4.14585 2.93744 2.89338 -0.002429 0.008380 0.002493 4.35470 13.05789 3.84987 0.001539 -0.009161 -0.000026 8.33854 1.43778 0.18930 0.006404 -0.001296 -0.003924 4.82064 14.51403 9.95219 0.006385 -0.009892 0.006061 0.72972 2.89202 4.27666 -0.007446 0.005190 0.003673 1.07391 13.41015 3.85678 -0.003825 0.001634 -0.016475 6.87889 6.73078 0.38403 0.001889 -0.001877 -0.004765 5.09416 8.76242 0.56706 -0.001349 -0.003193 -0.004199 1.44545 0.78942 22.85263 -0.005654 -0.003094 -0.001393 0.99563 14.35771 0.33328 0.006242 0.001592 0.006348 7.39818 2.88414 4.15346 -0.003176 0.002026 0.005067 7.68998 13.38683 3.61478 -0.001984 -0.010754 -0.008302 5.06360 0.20560 7.96040 -0.002655 0.002106 0.002659 9.34604 7.53710 8.36586 0.003606 0.000741 -0.001096 0.55932 6.26543 8.90819 0.001523 -0.002416 0.000288 3.71850 7.77756 0.07845 0.005242 -0.001725 0.006406 3.22300 6.27184 22.97064 -0.000057 -0.015516 0.010643 6.65193 10.65905 4.70976 0.002469 0.002521 -0.002490 6.68719 5.50626 5.35739 -0.005451 0.002341 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0.002015 -0.008722 3.82792 14.52026 9.94699 -0.000519 -0.002887 -0.002697 1.37224 2.57953 4.96834 0.002755 0.003069 0.007762 1.78751 13.61529 4.52433 -0.000044 0.002856 0.004945 0.53967 2.07834 3.73382 -0.004264 -0.004636 -0.006937 0.73441 14.35995 3.64830 -0.005656 0.000987 -0.001976 6.25719 7.51104 0.41052 0.009120 0.004114 -0.001008 5.15354 9.05849 1.52179 -0.003298 0.001501 0.002855 7.76803 7.07395 0.64514 -0.001209 0.009225 0.002916 5.28464 9.56766 0.05225 -0.001742 0.003939 -0.002304 0.62242 1.24739 0.14776 0.001013 0.001848 0.004469 0.04865 14.27468 0.13828 -0.003888 -0.003222 0.001672 2.22296 1.27677 0.19342 0.002666 -0.003136 -0.002078 1.24266 15.35121 0.19885 0.005852 -0.004175 -0.002990 7.31756 1.92747 4.40563 -0.006106 0.005763 -0.004110 7.52184 14.31458 3.89189 0.000419 0.011582 -0.000176 6.97305 2.94732 3.25367 -0.005106 0.003232 0.003131 7.00378 13.17989 2.91099 0.001856 0.002879 0.009850 5.85222 0.04187 7.39145 0.000765 -0.001132 -0.007017 4.31412 15.99131 7.37494 -0.006365 -0.001642 -0.000068 ----------------------------------------------------------------------------------- total drift: -0.041143 -0.000046 0.007949 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7934085498 eV energy without entropy= -680.7934085498 energy(sigma->0) = -680.79340855 d Force = 0.3820865E-03[ 0.201E-03, 0.563E-03] d Energy = 0.4381721E-03-0.561E-04 d Force = 0.4677517E-01[ 0.467E-01, 0.469E-01] d Ewald = 0.4677458E-01 0.590E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000438 1 .order -0.000382 -0.000563 -0.000201 (g-gl).g = 0.102E-02 g.g = 0.132E-02 gl.gl = 0.158E-02 g(Force) = 0.132E-02 g(Stress)= 0.000E+00 ortho = 0.262E-03 gamma = 0.64604 trial = 0.37800 opt step = 0.47477 (harmonic = 0.58766) maximal distance =0.00194805 next E = -680.793435 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1426683E-04 (-0.8200944E-03) number of electron 560.0000000 magnetization augmentation part 34.7850793 magnetization free energy = -0.671219263941E+03 energy without entropy= -0.671219263941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1904777E-04 (-0.2484769E-04) number of electron 560.0000000 magnetization augmentation part 34.7849390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 0.9440 free energy = -0.671219282989E+03 energy without entropy= -0.671219282989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2002787E-05 (-0.7237292E-06) number of electron 560.0000000 magnetization augmentation part 34.7849390 magnetization free energy = -0.671219280986E+03 energy without entropy= -0.671219280986E+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 -39.0904 2 -39.1854 3 -38.4776 4 -38.9340 5 -38.5081 6 -38.7047 7 -38.8036 8 -38.6351 9 -43.0490 10 -42.7620 11 -42.9778 12 -43.5261 13 -43.6567 14 -43.5906 15 -43.3547 16 -43.4346 17 -98.4041 18 -98.4085 19 -98.3452 20 -98.7016 21 -98.9530 22 -98.3228 23 -97.9802 24 -97.7697 25 -97.5808 26 -96.9934 27 -96.8007 28 -97.5290 29 -96.8826 30 -96.6361 31 -97.6292 32 -97.2061 33 -78.2026 34 -78.0770 35 -77.9216 36 -78.1526 37 -78.2849 38 -77.8086 39 -77.7149 40 -78.0378 41 -77.6974 42 -78.4705 43 -78.1385 44 -78.6448 45 -78.0869 46 -78.1496 47 -77.7267 48 -78.1134 49 -79.5682 50 -79.5401 51 -78.9536 52 -78.6238 53 -78.7401 54 -79.2387 55 -78.8258 56 -78.3818 57 -78.7556 58 -78.9865 59 -79.4916 60 -77.7205 61 -77.4472 62 -78.6290 63 -77.5000 64 -78.4131 65 -78.0171 66 -78.6519 67 -78.1001 68 -77.3847 69 -77.4467 70 -77.8925 71 -77.3773 72 -78.5635 73 -78.0334 74 -77.5290 75 -77.3330 76 -77.8465 77 -79.0228 78 -78.7194 79 -79.3773 80 -79.0763 81 -79.4725 82 -77.8339 83 -78.4343 84 -78.6017 85 -78.6680 86 -78.8863 87 -42.5130 88 -43.2550 89 -42.6786 90 -43.1893 91 -42.3751 92 -42.4632 93 -42.2788 94 -41.5176 95 -41.9210 96 -41.9373 97 -42.0823 98 -43.1516 99 -42.0934 100 -42.0158 101 -41.9020 102 -41.7798 103 -42.3806 104 -42.5786 105 -41.8588 106 -42.4764 107 -42.7243 108 -42.9942 109 -41.4744 110 -41.9972 111 -42.0012 112 -42.3872 113 -42.2479 114 -42.6203 115 -41.9468 116 -41.9805 117 -42.2724 118 -42.4202 119 -42.5322 120 -43.2642 121 -41.2292 122 -42.5279 123 -41.5126 124 -40.7810 125 -42.0140 126 -42.2803 127 -41.8146 128 -41.5844 129 -42.4245 130 -42.3676 E-fermi : -3.4816 XC(G=0): -4.1600 alpha+bet : -3.3226 Fermi energy: -3.4816473022 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9104 2.00000 2 -31.8222 2.00000 3 -31.6618 2.00000 4 -31.5391 2.00000 5 -31.4185 2.00000 6 -31.3723 2.00000 7 -31.2480 2.00000 8 -31.2305 2.00000 9 -27.3948 2.00000 10 -27.0769 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0.105E+02 -.853E+02 0.403E+02 -.118E+02 0.930E+02 -.380E+02 0.129E+01 -.765E+01 -.232E+01 -.926E-04 0.138E-03 -.872E-05 0.194E+02 0.164E+02 0.110E+03 -.226E+02 -.159E+02 -.117E+03 0.321E+01 -.548E+00 0.678E+01 0.214E-03 -.551E-03 0.652E-04 0.253E+02 0.182E+01 0.131E+03 -.303E+02 -.341E+01 -.136E+03 0.493E+01 0.161E+01 0.517E+01 0.104E-03 0.152E-04 0.101E-03 -.585E+02 0.994E+01 -.366E+02 0.650E+02 -.112E+02 0.321E+02 -.647E+01 0.126E+01 0.449E+01 0.494E-04 0.640E-04 0.136E-03 0.536E+02 0.158E+02 -.259E+02 -.597E+02 -.179E+02 0.213E+02 0.609E+01 0.206E+01 0.459E+01 -.275E-04 0.115E-04 -.199E-04 ----------------------------------------------------------------------------------------------- 0.484E+02 -.911E+01 0.169E+02 0.277E-12 -.401E-12 -.381E-11 -.485E+02 0.912E+01 -.170E+02 -.102E-02 -.119E-02 0.622E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23970 8.22675 3.91828 0.000762 -0.003148 0.000830 5.37126 7.90381 6.43761 0.000742 0.001255 0.000140 5.59097 13.14073 6.01387 -0.003314 -0.000611 -0.003034 5.76338 2.87486 6.69242 -0.001989 0.005704 0.001947 0.05608 0.08099 6.19682 -0.003831 -0.000881 -0.000949 3.72178 0.28086 3.62528 0.000334 -0.001761 -0.008180 2.87921 4.81111 4.23306 -0.001692 0.000924 0.002216 2.74215 10.85868 4.46759 0.001993 -0.002985 -0.006644 8.95492 12.21937 4.74084 0.001927 -0.009140 -0.005225 8.84504 4.04167 5.11061 0.008112 0.013085 -0.002765 1.81507 13.14649 1.65407 0.005454 0.004730 0.000477 1.78567 2.89239 8.53235 -0.001209 -0.005120 0.000300 1.68517 7.57452 1.55238 0.008548 -0.000593 -0.005002 2.22685 8.10655 8.08692 -0.007420 0.011174 -0.003646 6.55346 4.99560 1.37075 -0.003138 -0.011789 -0.005126 5.77364 12.84268 9.46936 -0.001272 0.002433 0.002130 8.51798 13.45371 7.87253 -0.002235 0.006188 0.006512 8.77687 2.65510 8.19813 0.005274 -0.007131 0.010624 4.18180 10.48696 8.15862 0.006446 -0.005806 -0.005362 3.78593 5.36733 8.08588 0.001751 -0.000346 -0.004208 9.52148 5.56652 2.17993 -0.005647 0.013277 -0.009102 0.18055 10.41775 2.01585 -0.033510 -0.035834 0.007084 4.71061 3.08176 1.53466 0.012140 0.021033 -0.002139 4.33352 13.05556 2.36813 -0.000356 -0.001041 -0.014177 2.02097 7.96175 5.72315 -0.002913 -0.000338 0.005643 8.30373 8.71653 6.99368 0.002849 0.006386 0.002673 2.80160 14.56241 6.27195 -0.003767 -0.000130 -0.000071 2.71794 2.13930 6.39124 0.002260 0.002293 0.002613 6.58158 0.06830 5.17065 -0.000908 0.000974 -0.000475 0.50013 0.11446 3.12627 -0.006793 -0.014343 0.002397 5.88553 6.00180 3.49579 -0.002409 0.000566 0.006158 5.35313 9.46012 3.57602 0.000546 -0.001291 0.002777 4.24639 11.87367 8.74301 -0.000987 -0.006221 -0.003801 4.72164 4.64514 8.95547 -0.000865 0.004211 0.002734 8.95449 12.11374 8.35197 -0.000215 0.003956 -0.002489 9.46900 3.92536 8.66903 0.003508 0.006329 0.001873 7.05141 13.63951 8.23043 0.002266 0.003154 0.005871 7.48648 2.44424 8.82732 0.004773 0.003212 0.001086 9.28657 14.54956 8.45833 -0.008167 0.000593 -0.010931 0.19465 1.58919 8.50050 -0.005120 -0.001817 -0.004089 5.24229 9.63508 8.74566 0.002500 0.006130 -0.006086 3.66349 6.81370 8.48171 0.008820 -0.009168 0.012379 2.83202 9.90966 8.49973 -0.008582 -0.000491 0.009791 2.39598 4.77040 8.26519 0.018202 0.006866 -0.004979 8.59773 13.50862 6.36970 0.004117 -0.001439 0.002351 8.62722 2.71932 6.69937 -0.002301 -0.003540 0.003997 4.33057 10.57416 6.68987 0.009398 -0.001425 0.000611 4.19704 5.29817 6.66503 -0.008380 -0.011247 0.008291 0.58575 7.23734 8.81390 -0.000049 -0.000893 0.005766 2.90868 7.19985 22.97829 0.001927 -0.008061 0.007539 7.31888 11.06010 5.32611 0.000103 0.003267 0.000872 7.42651 5.23321 5.94305 0.000551 0.004457 -0.005304 2.27039 15.21423 9.24172 0.013482 0.004066 -0.005257 2.85132 1.70959 9.73212 -0.001732 -0.005185 -0.005123 6.91711 11.29538 10.02283 0.002539 -0.000942 -0.003615 7.24605 5.68383 8.48695 0.003215 0.003518 0.006525 0.53952 11.16046 6.14068 -0.011189 -0.009334 -0.003705 0.74502 5.13866 6.08103 -0.001124 -0.004632 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3.73384 -0.003880 -0.002387 -0.005337 0.73433 14.35996 3.64807 -0.004916 -0.000055 -0.000993 6.25731 7.51110 0.41053 0.009337 0.003159 -0.001266 5.15356 9.05846 1.52174 -0.003329 0.001362 0.002754 7.76808 7.07407 0.64519 0.000534 0.009138 0.003496 5.28447 9.56768 0.05219 -0.001737 0.003348 -0.001839 0.62248 1.24741 0.14775 -0.000770 0.002768 0.005282 0.04865 14.27461 0.13830 -0.005958 -0.003191 0.001273 2.22297 1.27669 0.19337 0.004670 -0.001634 -0.001080 1.24267 15.35116 0.19883 0.005280 -0.004675 -0.002632 7.31742 1.92763 4.40562 -0.006477 0.002483 -0.003054 7.52189 14.31455 3.89181 -0.001112 0.019538 0.002269 6.97293 2.94744 3.25378 -0.006169 0.003555 0.001409 7.00372 13.17991 2.91101 0.003045 0.003589 0.011334 5.85211 0.04189 7.39132 0.002235 -0.001648 -0.008464 4.31403 15.99130 7.37500 -0.007546 -0.002219 -0.001481 ----------------------------------------------------------------------------------- total drift: -0.036814 0.006581 -0.003550 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7934656051 eV energy without entropy= -680.7934656051 energy(sigma->0) = -680.79346561 d Force = 0.4966268E-04[ 0.479E-04, 0.514E-04] d Energy = 0.5705525E-04-0.739E-05 d Force = 0.1193893E-01[ 0.119E-01, 0.119E-01] d Ewald = 0.1193941E-01-0.486E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5796932E-04 (-0.3174163E-02) number of electron 560.0000000 magnetization augmentation part 34.7857110 magnetization free energy = -0.671219225020E+03 energy without entropy= -0.671219225020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6629169E-04 (-0.8125264E-04) number of electron 560.0000000 magnetization augmentation part 34.7855235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9811 0.9811 free energy = -0.671219291312E+03 energy without entropy= -0.671219291312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4991271E-05 (-0.2328034E-05) number of electron 560.0000000 magnetization augmentation part 34.7855235 magnetization free energy = -0.671219286320E+03 energy without entropy= -0.671219286320E+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 -39.0900 2 -39.1854 3 -38.4779 4 -38.9343 5 -38.5081 6 -38.7053 7 -38.8035 8 -38.6354 9 -43.0493 10 -42.7623 11 -42.9788 12 -43.5257 13 -43.6556 14 -43.5916 15 -43.3543 16 -43.4350 17 -98.4039 18 -98.4086 19 -98.3454 20 -98.7016 21 -98.9520 22 -98.3226 23 -97.9791 24 -97.7703 25 -97.5811 26 -96.9940 27 -96.8006 28 -97.5294 29 -96.8821 30 -96.6368 31 -97.6289 32 -97.2058 33 -78.2026 34 -78.0775 35 -77.9216 36 -78.1519 37 -78.2854 38 -77.8086 39 -77.7139 40 -78.0366 41 -77.6976 42 -78.4712 43 -78.1399 44 -78.6442 45 -78.0866 46 -78.1521 47 -77.7263 48 -78.1128 49 -79.5687 50 -79.5394 51 -78.9538 52 -78.6233 53 -78.7398 54 -79.2383 55 -78.8264 56 -78.3825 57 -78.7559 58 -78.9866 59 -79.4911 60 -77.7201 61 -77.4475 62 -78.6280 63 -77.4963 64 -78.4134 65 -78.0202 66 -78.6499 67 -78.0999 68 -77.3848 69 -77.4473 70 -77.8906 71 -77.3766 72 -78.5623 73 -78.0336 74 -77.5276 75 -77.3351 76 -77.8464 77 -79.0241 78 -78.7194 79 -79.3779 80 -79.0755 81 -79.4723 82 -77.8347 83 -78.4350 84 -78.6025 85 -78.6678 86 -78.8860 87 -42.5135 88 -43.2557 89 -42.6764 90 -43.1887 91 -42.3752 92 -42.4616 93 -42.2786 94 -41.5167 95 -41.9213 96 -41.9373 97 -42.0864 98 -43.1521 99 -42.0930 100 -42.0158 101 -41.9027 102 -41.7813 103 -42.3780 104 -42.5801 105 -41.8606 106 -42.4763 107 -42.7231 108 -42.9917 109 -41.4745 110 -41.9988 111 -42.0038 112 -42.3889 113 -42.2464 114 -42.6231 115 -41.9452 116 -41.9800 117 -42.2710 118 -42.4197 119 -42.5319 120 -43.2637 121 -41.2309 122 -42.5297 123 -41.5149 124 -40.7812 125 -42.0165 126 -42.2852 127 -41.8164 128 -41.5823 129 -42.4254 130 -42.3687 E-fermi : -3.4814 XC(G=0): -4.1608 alpha+bet : -3.3226 Fermi energy: -3.4813672985 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9105 2.00000 2 -31.8217 2.00000 3 -31.6620 2.00000 4 -31.5389 2.00000 5 -31.4191 2.00000 6 -31.3727 2.00000 7 -31.2480 2.00000 8 -31.2308 2.00000 9 -27.3943 2.00000 10 -27.0769 2.00000 11 -26.8563 2.00000 12 -26.7461 2.00000 13 -26.6987 2.00000 14 -26.6611 2.00000 15 -26.2811 2.00000 16 -26.1945 2.00000 17 -24.3273 2.00000 18 -24.1279 2.00000 19 -24.1050 2.00000 20 -23.9760 2.00000 21 -23.9464 2.00000 22 -23.8715 2.00000 23 -23.7726 2.00000 24 -23.7306 2.00000 25 -23.6279 2.00000 26 -23.6018 2.00000 27 -23.4570 2.00000 28 -23.4402 2.00000 29 -23.4164 2.00000 30 -23.4058 2.00000 31 -23.3904 2.00000 32 -23.3789 2.00000 33 -23.2220 2.00000 34 -23.1899 2.00000 35 -23.1754 2.00000 36 -23.1728 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-.259E+02 -.597E+02 -.179E+02 0.213E+02 0.610E+01 0.207E+01 0.459E+01 -.679E-04 0.103E-04 0.592E-05 ----------------------------------------------------------------------------------------------- 0.484E+02 -.916E+01 0.169E+02 0.441E-12 0.203E-12 0.222E-11 -.484E+02 0.917E+01 -.170E+02 0.307E-03 -.454E-02 0.649E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23978 8.22663 3.91854 0.000900 -0.002882 -0.000520 5.37131 7.90378 6.43762 0.000792 0.001137 -0.000075 5.59091 13.14079 6.01400 -0.003309 -0.000622 -0.003197 5.76340 2.87500 6.69267 -0.002041 0.005156 0.001662 0.05594 0.08097 6.19683 -0.003866 -0.000640 -0.000505 3.72137 0.28101 3.62507 0.000765 -0.001506 -0.007589 2.87909 4.81107 4.23332 -0.001118 0.000933 0.001844 2.74212 10.85860 4.46746 0.001864 -0.003663 -0.006216 8.95493 12.21928 4.74082 0.001254 -0.007698 -0.005452 8.84508 4.04174 5.11071 0.006778 0.014309 -0.003493 1.81500 13.14627 1.65411 0.006272 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-0.002125 7.31713 1.92793 4.40558 -0.006891 -0.004484 -0.001077 7.52200 14.31448 3.89165 -0.003991 0.035609 0.006942 6.97269 2.94768 3.25401 -0.007984 0.004111 -0.002520 7.00358 13.17995 2.91106 0.005881 0.004983 0.014373 5.85190 0.04193 7.39105 0.005240 -0.002346 -0.011209 4.31387 15.99128 7.37511 -0.009754 -0.003158 -0.004249 ----------------------------------------------------------------------------------- total drift: -0.037186 0.005241 -0.003570 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7935154091 eV energy without entropy= -680.7935154091 energy(sigma->0) = -680.79351541 d Force = 0.4971186E-04[ 0.365E-05, 0.958E-04] d Energy = 0.4980406E-04-0.922E-07 d Force = 0.2383494E-01[ 0.238E-01, 0.239E-01] d Ewald = 0.2383540E-01-0.457E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1686285E-03 (-0.5359982E-02) number of electron 560.0000000 magnetization augmentation part 34.7860172 magnetization free energy = -0.671219459940E+03 energy without entropy= -0.671219459940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1098837E-03 (-0.1303902E-03) number of electron 560.0000000 magnetization augmentation part 34.7858187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 0.9038 free energy = -0.671219569824E+03 energy without entropy= -0.671219569824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4988382E-05 (-0.3419355E-05) number of electron 560.0000000 magnetization augmentation part 34.7858187 magnetization free energy = -0.671219564835E+03 energy without entropy= -0.671219564835E+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 -39.0902 2 -39.1856 3 -38.4781 4 -38.9345 5 -38.5080 6 -38.7058 7 -38.8033 8 -38.6357 9 -43.0493 10 -42.7624 11 -42.9790 12 -43.5255 13 -43.6545 14 -43.5927 15 -43.3546 16 -43.4354 17 -98.4036 18 -98.4086 19 -98.3457 20 -98.7013 21 -98.9512 22 -98.3226 23 -97.9777 24 -97.7708 25 -97.5817 26 -96.9945 27 -96.8005 28 -97.5298 29 -96.8817 30 -96.6373 31 -97.6287 32 -97.2057 33 -78.2023 34 -78.0771 35 -77.9211 36 -78.1512 37 -78.2857 38 -77.8086 39 -77.7140 40 -78.0369 41 -77.6984 42 -78.4710 43 -78.1403 44 -78.6434 45 -78.0854 46 -78.1527 47 -77.7266 48 -78.1128 49 -79.5693 50 -79.5386 51 -78.9540 52 -78.6228 53 -78.7397 54 -79.2377 55 -78.8272 56 -78.3833 57 -78.7560 58 -78.9869 59 -79.4907 60 -77.7210 61 -77.4478 62 -78.6275 63 -77.4987 64 -78.4126 65 -78.0176 66 -78.6500 67 -78.0996 68 -77.3819 69 -77.4481 70 -77.8908 71 -77.3768 72 -78.5606 73 -78.0340 74 -77.5260 75 -77.3352 76 -77.8464 77 -79.0248 78 -78.7192 79 -79.3778 80 -79.0750 81 -79.4721 82 -77.8351 83 -78.4354 84 -78.6032 85 -78.6674 86 -78.8858 87 -42.5140 88 -43.2560 89 -42.6747 90 -43.1871 91 -42.3752 92 -42.4608 93 -42.2785 94 -41.5154 95 -41.9224 96 -41.9375 97 -42.0864 98 -43.1513 99 -42.0937 100 -42.0163 101 -41.9040 102 -41.7822 103 -42.3787 104 -42.5802 105 -41.8605 106 -42.4771 107 -42.7226 108 -42.9906 109 -41.4736 110 -41.9986 111 -42.0040 112 -42.3895 113 -42.2446 114 -42.6222 115 -41.9434 116 -41.9798 117 -42.2705 118 -42.4188 119 -42.5312 120 -43.2629 121 -41.2319 122 -42.5289 123 -41.5152 124 -40.7818 125 -42.0181 126 -42.2836 127 -41.8178 128 -41.5829 129 -42.4244 130 -42.3687 E-fermi : -3.4813 XC(G=0): -4.1612 alpha+bet : -3.3226 Fermi energy: -3.4812854477 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9106 2.00000 2 -31.8219 2.00000 3 -31.6622 2.00000 4 -31.5388 2.00000 5 -31.4196 2.00000 6 -31.3729 2.00000 7 -31.2480 2.00000 8 -31.2310 2.00000 9 -27.3930 2.00000 10 -27.0776 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-0.001 0.000 0.000 0.000 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251809 Edisp (eV): -9.57419 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102465.26347101443.10661************ 687.32984 -47.05426 589.54083 Hartree111480.04931110664.52983************ 428.98021 -33.23179 293.73623 E(xc) -2505.91923 -2506.59684 -2507.56292 0.78217 0.44248 2.02668 Local ************************207628.91739 -1083.62266 95.03337 -803.86025 n-local -668.95550 -677.83185 -681.40398 5.74259 -1.00430 0.86177 augment 153.96473 156.85628 165.14147 -1.83930 -0.60252 -4.73905 Kinetic 10165.82088 10220.97082 10313.82378 -39.80763 -13.77784 -78.06344 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.20159 -10.80169 -8.18113 0.24544 0.25180 0.51198 ------------------------------------------------------------------------------------- Total -5.37814 -2.84503 -2.58649 -2.18934 0.05694 0.01476 in kB -2.43016 -1.28555 -1.16873 -0.98927 0.02573 0.00667 external pressure = -1.63 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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0.105E+02 -.853E+02 0.403E+02 -.118E+02 0.930E+02 -.380E+02 0.129E+01 -.766E+01 -.232E+01 -.235E-03 0.120E-03 0.131E-03 0.194E+02 0.164E+02 0.110E+03 -.226E+02 -.159E+02 -.117E+03 0.321E+01 -.549E+00 0.678E+01 0.305E-03 -.915E-03 -.801E-03 0.253E+02 0.183E+01 0.131E+03 -.303E+02 -.341E+01 -.136E+03 0.493E+01 0.161E+01 0.517E+01 -.175E-03 -.762E-04 -.206E-03 -.585E+02 0.993E+01 -.365E+02 0.650E+02 -.112E+02 0.320E+02 -.647E+01 0.125E+01 0.449E+01 0.106E-03 0.135E-03 0.338E-03 0.536E+02 0.158E+02 -.260E+02 -.597E+02 -.179E+02 0.213E+02 0.610E+01 0.206E+01 0.459E+01 0.181E-04 0.636E-05 -.420E-04 ----------------------------------------------------------------------------------------------- 0.484E+02 -.924E+01 0.169E+02 0.419E-12 -.405E-12 -.155E-11 -.484E+02 0.923E+01 -.169E+02 -.112E-01 0.832E-02 0.578E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23987 8.22645 3.91886 0.001107 -0.003370 0.000046 5.37139 7.90376 6.43763 0.000656 0.000504 -0.000369 5.59080 13.14086 6.01414 -0.003329 -0.000413 -0.003189 5.76342 2.87520 6.69300 -0.001897 0.004973 0.001599 0.05575 0.08094 6.19683 -0.004160 -0.000323 -0.000530 3.72087 0.28118 3.62475 0.001419 -0.001899 -0.006713 2.87893 4.81102 4.23366 -0.000522 0.000736 0.000855 2.74210 10.85846 4.46726 0.001777 -0.004100 -0.006016 8.95496 12.21912 4.74074 0.000344 -0.005365 -0.005390 8.84517 4.04193 5.11082 0.004698 0.014472 -0.003549 1.81496 13.14603 1.65415 0.005651 0.004667 -0.000179 1.78580 2.89230 8.53213 0.000378 -0.005013 0.003510 1.68574 7.57413 1.55223 0.003005 -0.001617 -0.002872 2.22655 8.10680 8.08702 -0.002321 0.007638 -0.001192 6.55329 4.99558 1.37063 0.000500 -0.008155 -0.005323 5.77382 12.84254 9.46947 -0.001494 0.002378 0.000582 8.51802 13.45390 7.87256 0.004713 0.008889 0.001521 8.77689 2.65530 8.19815 0.015163 -0.004512 0.030090 4.18198 10.48680 8.15854 0.012365 0.002444 -0.007534 3.78625 5.36736 8.08602 -0.001650 -0.006279 -0.005874 9.52162 5.56642 2.17989 -0.012392 0.014467 -0.000160 0.18046 10.41746 2.01569 -0.038910 -0.046795 0.003951 4.71037 3.08254 1.53374 0.012712 0.018949 0.000711 4.33339 13.05531 2.36846 0.006013 -0.005489 -0.024302 2.02083 7.96146 5.72377 -0.002111 0.000637 0.003635 8.30393 8.71727 6.99418 0.002725 0.005357 0.002848 2.80132 14.56266 6.27170 -0.002792 -0.000282 -0.000801 2.71783 2.13952 6.39111 0.002939 0.000899 0.001719 6.58109 0.06860 5.17062 -0.001426 0.000819 -0.000427 0.49918 0.11450 3.12630 -0.007801 -0.013430 0.001948 5.88540 6.00156 3.49606 -0.003005 0.000863 0.004358 5.35325 9.45998 3.57604 0.000009 -0.001182 0.002427 4.24646 11.87391 8.74259 0.001899 -0.014720 -0.004049 4.72194 4.64518 8.95566 -0.001790 0.003896 0.002556 8.95473 12.11407 8.35189 0.001487 -0.000692 0.001360 9.46923 3.92566 8.66930 0.000357 0.000983 -0.003047 7.05167 13.63944 8.23058 -0.005230 0.004013 0.006586 7.48669 2.44458 8.82777 0.002991 0.002531 0.000254 9.28643 14.55000 8.45824 -0.008525 -0.001007 -0.011700 0.19491 1.58948 8.50070 -0.009621 -0.000092 -0.007337 5.24261 9.63483 8.74535 0.000829 0.010714 -0.004991 3.66398 6.81358 8.48196 0.002851 -0.002259 0.011292 2.83235 9.90979 8.49993 -0.015173 -0.004388 0.011392 2.39633 4.77026 8.26469 0.016056 0.007359 0.001925 8.59793 13.50855 6.36965 0.002347 0.000223 0.004814 8.62712 2.71941 6.69976 -0.003698 -0.002102 -0.008238 4.33062 10.57377 6.68974 0.008924 -0.000164 0.001254 4.19702 5.29778 6.66518 -0.003391 -0.007833 0.005514 0.58583 7.23704 8.81406 0.000274 0.001403 0.005808 2.90904 7.19840 22.97896 0.012623 -0.003363 0.005585 7.31887 11.06027 5.32601 0.000738 0.001305 0.003088 7.42672 5.23385 5.94330 -0.006337 0.007181 -0.005706 2.27023 15.21398 9.24135 0.033364 0.010080 -0.000841 2.85184 1.70908 9.73184 -0.004225 -0.000495 -0.006438 6.91732 11.29540 10.02280 0.007862 -0.001800 -0.006460 7.24609 5.68374 8.48700 0.008242 0.005052 0.006550 0.53950 11.16072 6.14072 -0.011338 -0.020676 -0.009967 0.74513 5.13873 6.08113 -0.003865 -0.010184 0.003264 3.25237 7.38925 2.81720 0.013488 -0.006980 0.001726 4.56124 4.51613 1.02225 -0.006747 0.032684 -0.010202 3.45310 11.90800 1.89986 0.001516 0.004306 0.002143 8.58074 4.69339 1.44618 -0.004076 -0.013682 0.002782 8.58487 9.79875 1.47118 0.024319 0.010505 0.004777 1.34778 5.29937 1.89287 0.016604 -0.006353 -0.001812 0.53280 11.67920 1.31458 0.003245 0.014431 -0.014506 9.32313 7.01091 1.71736 0.005742 0.005044 0.005481 1.36718 9.47306 1.94881 0.003784 0.000452 -0.002664 4.19438 2.09218 0.60619 -0.011860 -0.025058 -0.042614 3.54251 14.27192 1.90420 0.005113 0.000719 0.005391 6.26174 2.99164 1.66050 0.007022 -0.003051 0.000035 5.68702 13.00968 1.80579 -0.022975 0.002977 0.012512 9.23037 5.51687 3.63694 -0.004021 -0.002014 0.005822 0.00373 10.71986 3.48691 0.002961 0.010874 0.007422 4.14487 2.93835 2.89136 -0.015675 0.006148 0.019119 4.35442 13.05667 3.85012 -0.000328 -0.010284 0.005599 8.33872 1.43822 0.18889 0.010664 0.000978 0.006400 4.82107 14.51390 9.95204 0.008565 -0.013256 0.010267 0.72912 2.89221 4.27711 -0.000534 -0.013853 0.003697 1.07404 13.41033 3.85602 -0.013742 0.002392 -0.026876 6.87961 6.73100 0.38391 -0.003785 0.002552 -0.003683 5.09410 8.76224 0.56676 -0.001147 0.000213 -0.001217 1.44542 0.78924 22.85294 -0.004362 -0.012476 -0.006854 0.99542 14.35747 0.33365 0.010597 0.001569 0.007388 7.39714 2.88470 4.15393 0.000450 0.016259 0.007651 7.68989 13.38728 3.61489 0.000348 -0.034373 -0.016482 5.06344 0.20537 7.96002 -0.003519 0.004378 0.010813 9.34620 7.53712 8.36612 0.003956 -0.001832 -0.000125 0.55948 6.26507 8.90842 0.000249 -0.002878 -0.000538 3.71891 7.77647 0.07890 -0.003382 -0.010497 0.004543 3.22369 6.27007 22.97223 0.000472 -0.013128 0.010786 6.65185 10.65930 4.70969 0.002342 0.001544 -0.002444 6.68665 5.50605 5.35788 0.002207 -0.000591 0.005474 7.52935 10.36543 6.00815 0.000754 0.005774 -0.001175 7.29588 5.47988 6.92302 -0.003524 -0.004909 -0.004685 2.45170 14.98713 8.28423 0.003078 -0.001183 -0.001288 2.61234 0.73215 9.57462 0.005076 -0.005478 -0.000662 1.31555 14.97292 9.31829 -0.024900 -0.006442 0.001897 3.82275 1.76917 9.75291 0.006231 -0.007091 -0.004917 7.77682 11.38277 9.52749 -0.005366 0.001156 0.002694 7.97071 5.09090 8.79462 -0.002348 0.002725 0.003190 6.44601 10.49459 9.64470 0.001138 -0.000197 0.002010 6.40738 5.30750 8.85536 -0.003591 -0.002566 0.002674 0.27494 10.21160 6.18338 0.001521 0.018557 -0.000987 0.86896 6.09783 5.89266 -0.000952 0.007708 -0.002715 0.30466 11.49151 7.05433 0.004414 0.003009 0.012106 1.23490 4.97634 6.92375 -0.000436 0.001493 -0.001799 3.70958 8.17169 3.22785 -0.003788 -0.005855 -0.004046 4.01336 6.77349 2.67444 -0.006380 0.006795 0.006318 7.67196 1.87294 0.76318 0.001179 0.005960 0.000506 7.90013 1.35232 22.32712 -0.005816 0.007702 -0.013134 5.04317 15.22626 9.26850 0.007817 0.007572 -0.013551 3.82847 14.52021 9.94695 -0.004999 -0.003295 -0.002301 1.37202 2.57943 4.96885 -0.005846 0.007554 -0.001286 1.78711 13.61553 4.52372 0.006831 0.006497 0.010466 0.53913 2.07826 3.73391 -0.001703 0.007498 0.001669 0.73394 14.36001 3.64705 -0.002586 -0.002342 0.002287 6.25792 7.51138 0.41059 0.008432 -0.000098 -0.002710 5.15363 9.05837 1.52156 -0.003631 0.000424 -0.000104 7.76832 7.07471 0.64546 0.004554 0.006961 0.004469 5.28368 9.56776 0.05192 -0.001878 0.000770 -0.000469 0.62273 1.24753 0.14778 -0.006652 0.005473 0.007489 0.04857 14.27425 0.13841 -0.006576 -0.002239 0.000859 2.22307 1.27635 0.19314 0.009520 0.002279 0.000774 1.24276 15.35088 0.19871 0.003181 -0.005327 -0.001515 7.31673 1.92828 4.40554 -0.006793 -0.009344 0.001042 7.52211 14.31465 3.89151 -0.003489 0.033572 0.006676 6.97233 2.94800 3.25427 -0.008431 0.005019 -0.003754 7.00345 13.18003 2.91121 0.004144 0.004297 0.012244 5.85168 0.04196 7.39063 0.004037 -0.002282 -0.010789 4.31359 15.99124 7.37523 -0.009727 -0.003301 -0.005143 ----------------------------------------------------------------------------------- total drift: -0.036750 0.004494 -0.005221 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7937522723 eV energy without entropy= -680.7937522723 energy(sigma->0) = -680.79375227 d Force = 0.2304294E-03[ 0.204E-03, 0.257E-03] d Energy = 0.2368632E-03-0.643E-05 d Force = 0.5603971E+00[ 0.561E+00, 0.560E+00] d Ewald = 0.5603974E+00-0.323E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000237 1 .order -0.000230 -0.000257 -0.000204 (g-gl).g = 0.213E-02 g.g = 0.168E-02 gl.gl = 0.132E-02 g(Force) = 0.168E-02 g(Stress)= 0.000E+00 ortho = 0.189E-04 gamma = 1.61123 trial = 0.15034 opt step = 0.60138 (harmonic = 0.73114) maximal distance =0.00336829 next E = -680.794140 (d E = -0.00062) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4650856E-03 (-0.4853083E-01) number of electron 560.0000001 magnetization augmentation part 34.7869771 magnetization free energy = -0.671219104738E+03 energy without entropy= -0.671219104738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1037296E-02 (-0.1201359E-02) number of electron 560.0000001 magnetization augmentation part 34.7864860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8941 0.8941 free energy = -0.671220142034E+03 energy without entropy= -0.671220142034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5597141E-04 (-0.2994104E-04) number of electron 560.0000001 magnetization augmentation part 34.7867769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 1.0971 1.6001 free energy = -0.671220086062E+03 energy without entropy= -0.671220086062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1357679E-04 (-0.2693202E-04) number of electron 560.0000001 magnetization augmentation part 34.7871022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2510 1.9315 0.9108 0.9108 free energy = -0.671220072486E+03 energy without entropy= -0.671220072486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3135981E-05 (-0.4709449E-05) number of electron 560.0000001 magnetization augmentation part 34.7871022 magnetization free energy = -0.671220069350E+03 energy without entropy= -0.671220069350E+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 -39.0928 2 -39.1863 3 -38.4783 4 -38.9348 5 -38.5078 6 -38.7074 7 -38.8027 8 -38.6359 9 -43.0488 10 -42.7622 11 -42.9763 12 -43.5254 13 -43.6517 14 -43.5951 15 -43.3581 16 -43.4360 17 -98.4022 18 -98.4087 19 -98.3464 20 -98.6985 21 -98.9510 22 -98.3226 23 -97.9728 24 -97.7711 25 -97.5839 26 -96.9961 27 -96.8001 28 -97.5311 29 -96.8813 30 -96.6380 31 -97.6288 32 -97.2063 33 -78.2019 34 -78.0735 35 -77.9203 36 -78.1472 37 -78.2867 38 -77.8090 39 -77.7137 40 -78.0379 41 -77.6997 42 -78.4693 43 -78.1417 44 -78.6419 45 -78.0820 46 -78.1557 47 -77.7268 48 -78.1118 49 -79.5703 50 -79.5379 51 -78.9543 52 -78.6213 53 -78.7399 54 -79.2369 55 -78.8298 56 -78.3841 57 -78.7563 58 -78.9871 59 -79.4902 60 -77.7194 61 -77.4460 62 -78.6271 63 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0.283E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24017 8.22592 3.91984 0.001865 -0.003417 0.001125 5.37162 7.90369 6.43766 0.001222 -0.000697 -0.000416 5.59049 13.14105 6.01457 -0.002474 0.000346 -0.003970 5.76346 2.87581 6.69396 -0.002363 0.004430 0.002030 0.05516 0.08087 6.19684 -0.003891 0.001562 -0.000924 3.71937 0.28170 3.62380 0.002579 0.000093 -0.006728 2.87846 4.81088 4.23468 0.000612 0.000745 -0.001274 2.74204 10.85806 4.46666 0.000446 -0.005451 -0.005018 8.95504 12.21862 4.74052 -0.001812 0.002302 -0.005409 8.84543 4.04251 5.11115 -0.001693 0.014749 -0.002949 1.81484 13.14531 1.65429 0.003062 0.001378 -0.000371 1.78602 2.89209 8.53179 0.004379 -0.002047 0.008002 1.68674 7.57346 1.55195 -0.003436 -0.004398 0.001567 2.22599 8.10731 8.08718 0.007644 0.000467 0.004257 6.55299 4.99545 1.37036 0.007661 0.000717 -0.005222 5.77410 12.84233 9.46968 -0.001784 0.000859 -0.002466 8.51812 13.45433 7.87268 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-0.009565 -0.003653 -0.007664 ----------------------------------------------------------------------------------- total drift: -0.038391 -0.005288 -0.011362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7941305146 eV energy without entropy= -680.7941305146 energy(sigma->0) = -680.79413051 d Force = 0.3757331E-03[ 0.139E-03, 0.612E-03] d Energy = 0.3782422E-03-0.251E-05 d Force = 0.1684472E+01[ 0.169E+01, 0.168E+01] d Ewald = 0.1684472E+01-0.663E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2266496E-03 (-0.1149001E-01) number of electron 560.0000001 magnetization augmentation part 34.7858620 magnetization free energy = -0.671220299135E+03 energy without entropy= -0.671220299135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2608178E-03 (-0.3092074E-03) number of electron 560.0000001 magnetization augmentation part 34.7862392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8731 0.8731 free energy = -0.671220559953E+03 energy without entropy= -0.671220559953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1698030E-04 (-0.8242116E-05) number of electron 560.0000001 magnetization augmentation part 34.7861171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 1.0710 1.6113 free energy = -0.671220542973E+03 energy without entropy= -0.671220542973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2334149E-05 (-0.7979451E-05) number of electron 560.0000001 magnetization augmentation part 34.7861171 magnetization free energy = -0.671220540639E+03 energy without entropy= -0.671220540639E+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 -39.0936 2 -39.1862 3 -38.4784 4 -38.9345 5 -38.5077 6 -38.7081 7 -38.8023 8 -38.6359 9 -43.0487 10 -42.7620 11 -42.9755 12 -43.5268 13 -43.6513 14 -43.5946 15 -43.3581 16 -43.4361 17 -98.4029 18 -98.4087 19 -98.3464 20 -98.6983 21 -98.9513 22 -98.3231 23 -97.9762 24 -97.7704 25 -97.5845 26 -96.9958 27 -96.8010 28 -97.5311 29 -96.8824 30 -96.6371 31 -97.6273 32 -97.2056 33 -78.2045 34 -78.0735 35 -77.9204 36 -78.1500 37 -78.2855 38 -77.8089 39 -77.7149 40 -78.0408 41 -77.6998 42 -78.4670 43 -78.1393 44 -78.6431 45 -78.0840 46 -78.1504 47 -77.7270 48 -78.1114 49 -79.5706 50 -79.5378 51 -78.9545 52 -78.6211 53 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0.485E+02 -.951E+01 0.168E+02 0.441E-12 -.391E-12 -.241E-11 -.485E+02 0.949E+01 -.168E+02 -.406E-02 0.928E-02 0.846E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24032 8.22565 3.92027 0.001822 -0.002943 0.001116 5.37173 7.90365 6.43767 0.001413 -0.001119 -0.000196 5.59032 13.14114 6.01470 -0.002788 0.000390 -0.004532 5.76345 2.87612 6.69441 -0.000927 0.004282 0.002262 0.05486 0.08086 6.19683 -0.004399 0.003842 -0.001322 3.71875 0.28192 3.62331 0.002229 0.000686 -0.006844 2.87826 4.81083 4.23510 0.001050 0.000968 -0.001575 2.74202 10.85782 4.46634 0.000292 -0.005630 -0.004783 8.95505 12.21844 4.74037 -0.002426 0.003973 -0.005598 8.84553 4.04292 5.11126 -0.004742 0.011315 -0.000659 1.81482 13.14501 1.65434 0.001737 0.000895 -0.000143 1.78616 2.89197 8.53173 0.007354 -0.001334 0.007847 1.68713 7.57313 1.55185 -0.004538 -0.006979 0.002760 2.22584 8.10754 8.08729 0.011037 -0.002697 0.006269 6.55295 4.99540 1.37019 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15.21367 9.24052 0.008422 0.004545 0.012042 2.85300 1.70792 9.73097 -0.000608 0.008427 -0.008180 6.91803 11.29542 10.02253 0.003326 -0.003750 -0.003580 7.24642 5.68369 8.48727 0.001089 0.006527 0.008526 0.53918 11.16083 6.14053 -0.003631 0.004730 -0.002350 0.74524 5.13862 6.08144 -0.006515 -0.000889 -0.001298 3.25257 7.38866 2.81797 0.002721 -0.001525 0.001552 4.56078 4.51790 1.02050 0.004218 0.048358 -0.010866 3.45328 11.90743 1.89901 0.001214 0.003827 -0.000588 8.58095 4.69240 1.44678 -0.001147 0.001138 0.000742 8.58481 9.79776 1.47136 -0.015351 -0.007035 -0.007007 1.34835 5.29927 1.89293 -0.004710 -0.003740 0.005015 0.53284 11.67794 1.31342 -0.003642 -0.010372 -0.005706 9.32400 7.01090 1.71795 -0.004080 0.005115 0.001083 1.36605 9.47119 1.94887 0.006449 0.007247 0.002630 4.19471 2.09536 0.60184 -0.009630 -0.023457 -0.022876 3.54213 14.27135 1.90557 0.004845 0.000465 0.003569 6.26009 2.99233 1.65977 0.032138 -0.000404 0.005228 5.68675 13.00997 1.80709 -0.003724 0.001650 -0.003770 9.22983 5.51639 3.63714 0.002046 0.003330 -0.002585 0.00373 10.72115 3.48605 0.000328 -0.008255 0.011232 4.14249 2.94028 2.88811 -0.013040 -0.004210 0.027113 4.35386 13.05402 3.85075 -0.002312 -0.004864 -0.010422 8.33935 1.43916 0.18830 0.000697 0.002069 -0.003952 4.82213 14.51331 9.95206 0.001418 0.001730 0.001008 0.72800 2.89205 4.27809 0.003877 -0.018002 0.001102 1.07390 13.41072 3.85383 0.001017 -0.001057 -0.006700 6.88091 6.73157 0.38362 0.003219 0.006210 0.004125 5.09395 8.76194 0.56617 -0.000655 0.006120 0.004729 1.44529 0.78851 22.85332 0.002495 -0.003580 -0.003137 0.99525 14.35704 0.33457 -0.001639 -0.003276 0.001598 7.39512 2.88633 4.15506 -0.000655 0.007705 0.002692 7.68976 13.38723 3.61469 0.005078 0.007479 0.007794 5.06306 0.20503 7.95958 -0.000270 0.000005 0.002241 9.34661 7.53708 8.36664 0.003387 -0.005887 0.001239 0.55980 6.26429 8.90885 -0.001542 0.001790 -0.002349 3.71956 7.77397 0.07990 -0.000601 -0.015586 0.002056 3.22503 6.26630 22.97565 0.000862 -0.002456 0.011367 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-0.005632 7.90091 1.35534 22.32588 0.000455 0.009982 0.001895 5.04416 15.22578 9.26804 0.006456 0.000038 -0.006413 3.82940 14.52002 9.94682 -0.000137 -0.004164 -0.001369 1.37135 2.57949 4.96975 -0.010635 0.006942 -0.006513 1.78651 13.61618 4.52277 -0.007635 0.004773 -0.006586 0.53805 2.07840 3.73421 0.000288 0.010786 0.006896 0.73295 14.36004 3.64470 -0.001351 -0.000490 0.005458 6.25956 7.51202 0.41063 -0.001185 0.000030 -0.006137 5.15369 9.05813 1.52108 -0.004145 -0.001022 -0.005481 7.76902 7.07636 0.64622 0.003722 -0.002299 0.002862 5.28173 9.56795 0.05128 -0.002812 -0.002891 0.001322 0.62309 1.24797 0.14804 -0.004532 0.000966 0.006002 0.04829 14.27335 0.13871 0.007584 0.000619 0.003544 2.22358 1.27562 0.19262 0.003719 -0.000622 -0.003610 1.24302 15.35009 0.19841 -0.000722 -0.002115 0.001011 7.31489 1.92951 4.40542 -0.004553 -0.007508 0.005104 7.52254 14.31570 3.89096 0.003887 -0.002525 -0.002408 6.97067 2.94949 3.25532 -0.007462 0.009383 -0.002981 7.00289 13.18043 2.91196 -0.004907 -0.000667 0.000818 5.85073 0.04207 7.38872 -0.005739 -0.000513 -0.005463 4.31227 15.99100 7.37564 -0.003196 -0.001166 -0.002641 ----------------------------------------------------------------------------------- total drift: -0.032377 -0.011222 0.000871 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7945895284 eV energy without entropy= -680.7945895284 energy(sigma->0) = -680.79458953 d Force = 0.4292386E-03[ 0.266E-03, 0.593E-03] d Energy = 0.4590139E-03-0.298E-04 d Force = 0.2534729E+01[ 0.253E+01, 0.253E+01] d Ewald = 0.2534729E+01-0.585E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000459 1 .order -0.000429 -0.000593 -0.000266 (g-gl).g = 0.135E-02 g.g = 0.222E-02 gl.gl = 0.168E-02 g(Force) = 0.222E-02 g(Stress)= 0.000E+00 ortho = 0.309E-03 gamma = 0.80738 trial = 0.24055 opt step = 0.43564 (harmonic = 0.43564) maximal distance =0.00210090 next E = -680.794667 (d E = -0.00054) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3111426E-04 (-0.7623568E-02) number of electron 560.0000001 magnetization augmentation part 34.7851369 magnetization free energy = -0.671220574087E+03 energy without entropy= -0.671220574087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1706322E-03 (-0.2100288E-03) number of electron 560.0000001 magnetization augmentation part 34.7855169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8756 0.8756 free energy = -0.671220744719E+03 energy without entropy= -0.671220744719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1245410E-04 (-0.6119053E-05) number of electron 560.0000001 magnetization augmentation part 34.7854036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 1.0589 1.6096 free energy = -0.671220732265E+03 energy without entropy= -0.671220732265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1410233E-05 (-0.6045562E-05) number of electron 560.0000001 magnetization augmentation part 34.7854036 magnetization free energy = -0.671220730855E+03 energy without entropy= -0.671220730855E+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 -39.0941 2 -39.1858 3 -38.4785 4 -38.9341 5 -38.5076 6 -38.7088 7 -38.8021 8 -38.6357 9 -43.0488 10 -42.7618 11 -42.9748 12 -43.5282 13 -43.6511 14 -43.5938 15 -43.3581 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9.56797 0.05114 -0.002435 -0.001619 0.000701 0.62310 1.24813 0.14818 0.002653 -0.004543 0.002911 0.04825 14.27312 0.13880 0.010315 0.001215 0.003981 2.22378 1.27547 0.19249 -0.002429 -0.004817 -0.006929 1.24308 15.34987 0.19834 -0.001310 -0.000639 0.001656 7.31440 1.92965 4.40544 -0.002713 0.005577 0.003551 7.52264 14.31613 3.89086 0.008522 -0.025883 -0.008593 6.97021 2.94990 3.25553 -0.005690 0.010750 0.000139 7.00274 13.18054 2.91218 -0.007891 -0.003040 -0.003112 5.85050 0.04208 7.38819 -0.010629 0.000641 -0.001610 4.31188 15.99092 7.37569 0.002258 0.000982 0.001761 ----------------------------------------------------------------------------------- total drift: -0.030798 -0.012236 0.000855 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7947691721 eV energy without entropy= -680.7947691721 energy(sigma->0) = -680.79476917 d Force = 0.1328709E-03[ 0.504E-04, 0.215E-03] d Energy = 0.1796436E-03-0.468E-04 d Force = 0.2055813E+01[ 0.206E+01, 0.206E+01] d Ewald = 0.2055813E+01 0.103E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6853887E-05 (-0.7183819E-03) number of electron 560.0000001 magnetization augmentation part 34.7850651 magnetization free energy = -0.671220739119E+03 energy without entropy= -0.671220739119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1647150E-04 (-0.2178922E-04) number of electron 560.0000001 magnetization augmentation part 34.7851990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8742 0.8742 free energy = -0.671220755591E+03 energy without entropy= -0.671220755591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1301640E-05 (-0.6514742E-06) number of electron 560.0000001 magnetization augmentation part 34.7851990 magnetization free energy = -0.671220754289E+03 energy without entropy= -0.671220754289E+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 -39.0942 2 -39.1857 3 -38.4785 4 -38.9340 5 -38.5076 6 -38.7090 7 -38.8020 8 -38.6357 9 -43.0488 10 -42.7617 11 -42.9746 12 -43.5286 13 -43.6510 14 -43.5935 15 -43.3580 16 -43.4361 17 -98.4036 18 -98.4090 19 -98.3462 20 -98.6978 21 -98.9514 22 -98.3230 23 -97.9772 24 -97.7704 25 -97.5849 26 -96.9952 27 -96.8020 28 -97.5313 29 -96.8834 30 -96.6363 31 -97.6257 32 -97.2046 33 -78.2055 34 -78.0749 35 -77.9199 36 -78.1551 37 -78.2842 38 -77.8085 39 -77.7173 40 -78.0440 41 -77.7001 42 -78.4641 43 -78.1360 44 -78.6432 45 -78.0860 46 -78.1433 47 -77.7282 48 -78.1109 49 -79.5707 50 -79.5364 51 -78.9547 52 -78.6207 53 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0.486E+02 -.955E+01 0.168E+02 0.284E-12 0.657E-12 -.335E-11 -.486E+02 0.954E+01 -.169E+02 -.424E-03 -.561E-03 0.326E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24048 8.22536 3.92073 0.001528 -0.002449 0.001126 5.37185 7.90361 6.43768 0.001613 -0.001649 0.000016 5.59015 13.14124 6.01484 -0.002993 0.000517 -0.004831 5.76344 2.87645 6.69487 0.000620 0.003409 0.002397 0.05455 0.08084 6.19683 -0.004803 0.005487 -0.001596 3.71810 0.28216 3.62279 0.001723 0.001038 -0.006912 2.87805 4.81077 4.23555 0.001845 0.001227 -0.002413 2.74200 10.85757 4.46601 -0.000096 -0.005612 -0.003982 8.95506 12.21824 4.74020 -0.003066 0.005585 -0.005681 8.84563 4.04337 5.11137 -0.008172 0.007420 0.002003 1.81480 13.14470 1.65439 0.000413 0.000487 0.000417 1.78631 2.89185 8.53167 0.010475 -0.000676 0.007706 1.68754 7.57277 1.55174 -0.005991 -0.008763 0.004505 2.22568 8.10777 8.08741 0.014733 -0.005883 0.008511 6.55290 4.99534 1.37000 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-0.008809 -0.003871 -0.004325 5.85043 0.04208 7.38802 -0.012071 0.000942 -0.000455 4.31177 15.99090 7.37570 0.003866 0.001586 0.003131 ----------------------------------------------------------------------------------- total drift: -0.030429 -0.010217 -0.008887 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7947892701 eV energy without entropy= -680.7947892701 energy(sigma->0) = -680.79478927 d Force = 0.1413775E-04[ 0.129E-04, 0.154E-04] d Energy = 0.2009799E-04-0.596E-05 d Force = 0.6281755E+00[ 0.628E+00, 0.628E+00] d Ewald = 0.6281753E+00 0.230E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1265144E-06 (-0.9838058E-02) number of electron 560.0000001 magnetization augmentation part 34.7842116 magnetization free energy = -0.671220755717E+03 energy without entropy= -0.671220755717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2099128E-03 (-0.2613393E-03) number of electron 560.0000001 magnetization augmentation part 34.7849630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8966 0.8966 free energy = -0.671220965630E+03 energy without entropy= -0.671220965630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1570652E-04 (-0.8026399E-05) number of electron 560.0000001 magnetization augmentation part 34.7846696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 1.0416 1.7493 free energy = -0.671220949923E+03 energy without entropy= -0.671220949923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2878623E-05 (-0.7527216E-05) number of electron 560.0000001 magnetization augmentation part 34.7846696 magnetization free energy = -0.671220947045E+03 energy without entropy= -0.671220947045E+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 -39.0939 2 -39.1857 3 -38.4791 4 -38.9340 5 -38.5069 6 -38.7104 7 -38.8024 8 -38.6358 9 -43.0488 10 -42.7625 11 -42.9760 12 -43.5279 13 -43.6508 14 -43.5943 15 -43.3567 16 -43.4355 17 -98.4034 18 -98.4084 19 -98.3462 20 -98.6987 21 -98.9518 22 -98.3234 23 -97.9824 24 -97.7706 25 -97.5854 26 -96.9953 27 -96.8027 28 -97.5309 29 -96.8832 30 -96.6363 31 -97.6248 32 -97.2036 33 -78.2058 34 -78.0740 35 -77.9209 36 -78.1542 37 -78.2841 38 -77.8084 39 -77.7140 40 -78.0413 41 -77.6992 42 -78.4655 43 -78.1384 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-.129E-03 -.312E-03 ----------------------------------------------------------------------------------------------- 0.487E+02 -.958E+01 0.170E+02 0.242E-12 0.302E-12 0.308E-11 -.487E+02 0.956E+01 -.169E+02 -.145E-01 -.631E-03 -.587E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24062 8.22511 3.92110 0.001013 -0.001528 -0.000271 5.37197 7.90355 6.43768 0.002394 -0.001551 -0.000231 5.58997 13.14132 6.01489 -0.002119 0.000511 -0.004664 5.76344 2.87676 6.69527 0.000993 0.002763 0.003076 0.05424 0.08091 6.19680 -0.005016 0.006400 -0.001068 3.71761 0.28236 3.62230 0.002024 0.001980 -0.006187 2.87791 4.81075 4.23586 0.001874 0.002333 -0.002085 2.74198 10.85730 4.46569 -0.001147 -0.006771 -0.003111 8.95503 12.21817 4.73999 -0.003448 0.007032 -0.004466 8.84559 4.04381 5.11148 -0.009493 0.004419 0.001947 1.81480 13.14447 1.65444 -0.000868 0.000233 0.000221 1.78658 2.89175 8.53173 0.008616 -0.001341 0.007008 1.68778 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14.31623 3.89058 0.006611 -0.011307 -0.003852 6.96952 2.95061 3.25583 -0.003722 0.010929 0.003504 7.00243 13.18063 2.91241 -0.002299 -0.001364 0.002186 5.85002 0.04211 7.38748 -0.010341 0.000999 -0.001159 4.31143 15.99084 7.37579 0.004374 0.002219 0.003521 ----------------------------------------------------------------------------------- total drift: -0.039580 -0.020513 -0.007117 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7951280199 eV energy without entropy= -680.7951280199 energy(sigma->0) = -680.79512802 d Force = 0.3124911E-03[ 0.175E-03, 0.450E-03] d Energy = 0.3387498E-03-0.263E-04 d Force = 0.3010032E+01[ 0.301E+01, 0.301E+01] d Ewald = 0.3010031E+01 0.498E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000339 1 .order -0.000312 -0.000450 -0.000175 (g-gl).g = 0.150E-02 g.g = 0.140E-02 gl.gl = 0.222E-02 g(Force) = 0.140E-02 g(Stress)= 0.000E+00 ortho = 0.216E-03 gamma = 0.67603 trial = 0.29149 opt step = 0.47802 (harmonic = 0.47802) maximal distance =0.00235977 next E = -680.795158 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7425936E-04 (-0.4075178E-02) number of electron 560.0000001 magnetization augmentation part 34.7839225 magnetization free energy = -0.671220875664E+03 energy without entropy= -0.671220875664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9064376E-04 (-0.1173696E-03) number of electron 560.0000001 magnetization augmentation part 34.7844652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8933 0.8933 free energy = -0.671220966308E+03 energy without entropy= -0.671220966308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8240757E-05 (-0.3781651E-05) number of electron 560.0000001 magnetization augmentation part 34.7844652 magnetization free energy = -0.671220958067E+03 energy without entropy= -0.671220958067E+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 -39.0937 2 -39.1857 3 -38.4793 4 -38.9340 5 -38.5064 6 -38.7111 7 -38.8028 8 -38.6360 9 -43.0487 10 -42.7629 11 -42.9768 12 -43.5273 13 -43.6508 14 -43.5949 15 -43.3561 16 -43.4352 17 -98.4028 18 -98.4079 19 -98.3463 20 -98.6985 21 -98.9520 22 -98.3230 23 -97.9821 24 -97.7712 25 -97.5855 26 -96.9954 27 -96.8028 28 -97.5307 29 -96.8829 30 -96.6365 31 -97.6244 32 -97.2031 33 -78.2036 34 -78.0748 35 -77.9211 36 -78.1557 37 -78.2842 38 -77.8079 39 -77.7125 40 -78.0394 41 -77.6987 42 -78.4666 43 -78.1402 44 -78.6419 45 -78.0859 46 -78.1435 47 -77.7280 48 -78.1121 49 -79.5709 50 -79.5354 51 -78.9550 52 -78.6227 53 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0.488E+02 -.957E+01 0.170E+02 0.263E-12 0.369E-12 0.236E-11 -.488E+02 0.959E+01 -.170E+02 -.292E-01 -.366E-01 -.504E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24072 8.22494 3.92134 0.000912 -0.000912 -0.000817 5.37204 7.90352 6.43769 0.002415 -0.001628 -0.000384 5.58986 13.14137 6.01492 -0.001983 0.000289 -0.004500 5.76344 2.87695 6.69552 0.001056 0.001960 0.002508 0.05404 0.08095 6.19678 -0.004966 0.006624 -0.000745 3.71731 0.28248 3.62198 0.002134 0.001948 -0.005325 2.87783 4.81073 4.23606 0.001690 0.002935 -0.002049 2.74197 10.85712 4.46549 -0.001540 -0.007364 -0.002453 8.95501 12.21812 4.73986 -0.003908 0.007951 -0.003578 8.84557 4.04410 5.11156 -0.010375 0.002525 0.001831 1.81479 13.14432 1.65447 -0.001685 -0.000042 0.000146 1.78674 2.89168 8.53177 0.007184 -0.001888 0.006635 1.68793 7.57211 1.55171 -0.008852 -0.005179 0.005328 2.22582 8.10794 8.08776 0.012575 -0.009166 0.008709 6.55310 4.99552 1.36966 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0.000072 0.006138 5.84977 0.04213 7.38713 -0.009221 0.000756 -0.001689 4.31122 15.99080 7.37585 0.004528 0.002370 0.003756 ----------------------------------------------------------------------------------- total drift: -0.034877 -0.009684 -0.017857 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7952322240 eV energy without entropy= -680.7952322240 energy(sigma->0) = -680.79523222 d Force = 0.8799746E-04[ 0.637E-04, 0.112E-03] d Energy = 0.1042041E-03-0.162E-04 d Force = 0.1926188E+01[ 0.193E+01, 0.193E+01] d Ewald = 0.1926188E+01-0.395E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5411194E-03 (-0.1603868E-01) number of electron 560.0000001 magnetization augmentation part 34.7829514 magnetization free energy = -0.671220425188E+03 energy without entropy= -0.671220425188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3289307E-03 (-0.4204962E-03) number of electron 560.0000001 magnetization augmentation part 34.7839378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9119 0.9119 free energy = -0.671220754119E+03 energy without entropy= -0.671220754119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2464248E-04 (-0.1385228E-04) number of electron 560.0000001 magnetization augmentation part 34.7835581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 1.0465 1.7443 free energy = -0.671220729477E+03 energy without entropy= -0.671220729477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6119713E-05 (-0.1187783E-04) number of electron 560.0000001 magnetization augmentation part 34.7832791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3033 2.1236 0.8931 0.8931 free energy = -0.671220723357E+03 energy without entropy= -0.671220723357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1862369E-05 (-0.2168594E-05) number of electron 560.0000001 magnetization augmentation part 34.7832791 magnetization free energy = -0.671220721494E+03 energy without entropy= -0.671220721494E+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 -39.0929 2 -39.1860 3 -38.4804 4 -38.9341 5 -38.5048 6 -38.7139 7 -38.8041 8 -38.6365 9 -43.0485 10 -42.7642 11 -42.9797 12 -43.5253 13 -43.6505 14 -43.5967 15 -43.3544 16 -43.4340 17 -98.4019 18 -98.4064 19 -98.3466 20 -98.6998 21 -98.9525 22 -98.3234 23 -97.9899 24 -97.7720 25 -97.5864 26 -96.9956 27 -96.8037 28 -97.5300 29 -96.8824 30 -96.6370 31 -97.6234 32 -97.2018 33 -78.2034 34 -78.0743 35 -77.9217 36 -78.1548 37 -78.2835 38 -77.8070 39 -77.7077 40 -78.0350 41 -77.6977 42 -78.4687 43 -78.1437 44 -78.6414 45 -78.0855 46 -78.1442 47 -77.7272 48 -78.1132 49 -79.5710 50 -79.5350 51 -78.9550 52 -78.6244 53 -78.7389 54 -79.2312 55 -78.8292 56 -78.3822 57 -78.7555 58 -78.9919 59 -79.4914 60 -77.7207 61 -77.4530 62 -78.6269 63 -77.4961 64 -78.4158 65 -78.0179 66 -78.6477 67 -78.1003 68 -77.4008 69 -77.4523 70 -77.8941 71 -77.3735 72 -78.5611 73 -78.0360 74 -77.5387 75 -77.3373 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0.00000 309 3.4868 0.00000 310 3.5410 0.00000 311 3.6012 0.00000 312 3.6064 0.00000 313 3.6334 0.00000 314 3.6351 0.00000 315 3.6766 0.00000 316 3.7058 0.00000 317 3.7578 0.00000 318 3.7728 0.00000 319 3.8219 0.00000 320 3.8551 0.00000 321 3.9154 0.00000 322 3.9386 0.00000 323 3.9931 0.00000 324 4.0204 0.00000 325 4.0354 0.00000 326 4.0631 0.00000 327 4.1076 0.00000 328 4.1344 0.00000 329 4.1675 0.00000 330 4.2065 0.00000 331 4.2413 0.00000 332 4.2604 0.00000 333 4.2761 0.00000 334 4.2962 0.00000 335 4.3249 0.00000 336 4.3488 0.00000 337 4.3868 0.00000 338 4.4026 0.00000 339 4.4283 0.00000 340 4.4386 0.00000 341 4.4713 0.00000 342 4.4740 0.00000 343 4.4972 0.00000 344 4.5322 0.00000 345 4.5639 0.00000 346 4.5763 0.00000 347 4.5997 0.00000 348 4.6211 0.00000 349 4.6348 0.00000 350 4.6633 0.00000 351 4.6744 0.00000 352 4.6959 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9110 2.00000 2 -31.8244 2.00000 3 -31.6619 2.00000 4 -31.5397 2.00000 5 -31.4275 2.00000 6 -31.3738 2.00000 7 -31.2448 2.00000 8 -31.2329 2.00000 9 -27.3889 2.00000 10 -27.0743 2.00000 11 -26.8537 2.00000 12 -26.7430 2.00000 13 -26.7004 2.00000 14 -26.6589 2.00000 15 -26.2645 2.00000 16 -26.2032 2.00000 17 -24.3277 2.00000 18 -24.1303 2.00000 19 -24.1065 2.00000 20 -23.9736 2.00000 21 -23.9417 2.00000 22 -23.8699 2.00000 23 -23.7660 2.00000 24 -23.7380 2.00000 25 -23.6293 2.00000 26 -23.6025 2.00000 27 -23.4630 2.00000 28 -23.4319 2.00000 29 -23.4142 2.00000 30 -23.4118 2.00000 31 -23.3955 2.00000 32 -23.3737 2.00000 33 -23.2167 2.00000 34 -23.1879 2.00000 35 -23.1699 2.00000 36 -23.1653 2.00000 37 -23.0786 2.00000 38 -22.9951 2.00000 39 -22.9621 2.00000 40 -22.9052 2.00000 41 -22.8593 2.00000 42 -22.8526 2.00000 43 -22.7117 2.00000 44 -22.6675 2.00000 45 -22.6018 2.00000 46 -22.5978 2.00000 47 -22.5825 2.00000 48 -22.5662 2.00000 49 -22.5167 2.00000 50 -22.5069 2.00000 51 -22.4836 2.00000 52 -22.4204 2.00000 53 -22.4120 2.00000 54 -22.3915 2.00000 55 -22.3522 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2.00000 254 -4.6595 2.00000 255 -4.6219 2.00000 256 -4.5906 2.00000 257 -4.5723 2.00000 258 -4.5569 2.00000 259 -4.5521 2.00000 260 -4.5270 2.00000 261 -4.5195 2.00000 262 -4.4932 2.00000 263 -4.4717 2.00000 264 -4.4449 2.00000 265 -4.4027 2.00000 266 -4.3918 2.00000 267 -4.3769 2.00000 268 -4.3674 2.00000 269 -4.3206 2.00000 270 -4.3147 2.00000 271 -4.2309 2.00000 272 -4.2155 2.00000 273 -4.1859 2.00000 274 -4.1225 2.00000 275 -4.0979 2.00000 276 -4.0600 2.00000 277 -4.0446 2.00000 278 -3.8849 2.00000 279 -3.8478 2.00000 280 -3.7369 2.00000 281 1.2309 0.00000 282 1.3674 0.00000 283 1.4391 0.00000 284 1.6611 0.00000 285 1.9222 0.00000 286 2.0390 0.00000 287 2.1230 0.00000 288 2.1719 0.00000 289 2.2848 0.00000 290 2.4242 0.00000 291 2.4582 0.00000 292 2.5057 0.00000 293 2.5845 0.00000 294 2.6749 0.00000 295 2.8245 0.00000 296 2.9077 0.00000 297 2.9216 0.00000 298 3.0852 0.00000 299 3.1452 0.00000 300 3.1606 0.00000 301 3.1881 0.00000 302 3.2988 0.00000 303 3.3086 0.00000 304 3.3260 0.00000 305 3.3484 0.00000 306 3.4284 0.00000 307 3.4752 0.00000 308 3.4989 0.00000 309 3.5530 0.00000 310 3.5861 0.00000 311 3.6136 0.00000 312 3.6814 0.00000 313 3.7011 0.00000 314 3.7110 0.00000 315 3.7313 0.00000 316 3.7557 0.00000 317 3.8003 0.00000 318 3.8194 0.00000 319 3.8499 0.00000 320 3.8928 0.00000 321 3.9095 0.00000 322 3.9187 0.00000 323 3.9700 0.00000 324 4.0209 0.00000 325 4.0454 0.00000 326 4.0633 0.00000 327 4.0914 0.00000 328 4.1021 0.00000 329 4.1220 0.00000 330 4.1583 0.00000 331 4.1995 0.00000 332 4.2299 0.00000 333 4.2448 0.00000 334 4.2772 0.00000 335 4.2949 0.00000 336 4.3035 0.00000 337 4.3272 0.00000 338 4.3672 0.00000 339 4.3761 0.00000 340 4.4162 0.00000 341 4.4699 0.00000 342 4.4855 0.00000 343 4.5018 0.00000 344 4.5163 0.00000 345 4.5535 0.00000 346 4.5575 0.00000 347 4.6020 0.00000 348 4.6241 0.00000 349 4.6684 0.00000 350 4.6893 0.00000 351 4.7117 0.00000 352 4.7255 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 -14.604 -0.660 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.660 -1.623 0.001 -0.002 -0.000 0.001 -0.002 -0.000 0.000 0.001 -17.737 -0.000 -0.000 -17.456 -0.000 -0.000 -0.002 -0.002 -0.000 -17.735 0.002 -0.000 -17.454 0.002 -0.000 -0.000 -0.000 0.002 -17.744 -0.000 0.002 -17.462 0.000 0.001 -17.456 -0.000 -0.000 -17.172 -0.000 -0.000 -0.002 -0.002 -0.000 -17.454 0.002 -0.000 -17.170 0.001 -0.000 -0.000 -0.000 0.002 -17.462 -0.000 0.001 -17.178 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.002 0.001 0.000 -0.002 0.001 0.000 0.003 0.001 -0.000 -0.002 0.000 -0.000 -0.002 0.000 0.001 0.000 0.000 -0.000 -0.002 0.000 -0.000 -0.002 -0.003 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 2.001 -0.004 0.008 -0.038 -0.001 -0.008 0.038 0.001 0.000 0.000 -0.002 -0.001 0.002 -0.004 0.245 -0.043 0.045 0.047 0.038 -0.024 -0.045 -0.001 0.006 0.008 -0.006 -0.002 0.008 -0.043 3.401 0.170 -0.034 -1.401 -0.165 0.031 -0.015 0.041 -0.002 -0.005 -0.006 -0.038 0.045 0.170 3.736 -0.171 -0.165 -1.707 0.176 -0.007 -0.013 -0.023 -0.033 -0.004 -0.001 0.047 -0.034 -0.171 3.061 0.031 0.176 -1.136 -0.014 -0.008 -0.030 0.028 0.043 -0.008 0.038 -1.401 -0.165 0.031 1.414 0.160 -0.028 0.013 -0.033 0.002 0.004 0.006 0.038 -0.024 -0.165 -1.707 0.176 0.160 1.691 -0.182 0.006 0.011 0.025 0.029 0.003 0.001 -0.045 0.031 0.176 -1.136 -0.028 -0.182 1.219 0.012 0.007 0.026 -0.021 -0.037 0.000 -0.001 -0.015 -0.007 -0.014 0.013 0.006 0.012 0.007 -0.001 -0.001 0.000 -0.001 0.000 0.006 0.041 -0.013 -0.008 -0.033 0.011 0.007 -0.001 0.006 0.001 -0.001 0.000 -0.002 0.008 -0.002 -0.023 -0.030 0.002 0.025 0.026 -0.001 0.001 0.010 -0.002 0.000 -0.001 -0.006 -0.005 -0.033 0.028 0.004 0.029 -0.021 0.000 -0.001 -0.002 0.004 0.000 0.002 -0.002 -0.006 -0.004 0.043 0.006 0.003 -0.037 -0.001 0.000 0.000 0.000 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251795 Edisp (eV): -9.57446 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102447.30732101425.91726************ 685.58537 -43.37173 586.38226 Hartree111463.58036110646.55276************ 427.70076 -31.03278 291.21843 E(xc) -2505.87139 -2506.53843 -2507.50925 0.78414 0.44273 2.02516 Local ************************207591.08677 -1080.53115 89.16639 -798.08395 n-local -668.91971 -677.79209 -681.33969 5.72630 -0.95961 0.83224 augment 153.96121 156.83450 165.10864 -1.84137 -0.60493 -4.74494 Kinetic 10165.79387 10220.65774 10313.26609 -39.85306 -13.85350 -78.11913 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.20818 -10.80505 -8.18026 0.23904 0.25372 0.50839 ------------------------------------------------------------------------------------- Total -5.57842 -3.05339 -2.81019 -2.18996 0.04030 0.01847 in kB -2.52066 -1.37970 -1.26981 -0.98955 0.01821 0.00835 external pressure = -1.72 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- 8.24090 8.22462 3.92181 0.001542 -0.000691 -0.001361 5.37219 7.90345 6.43769 0.002840 -0.001225 -0.000514 5.58963 13.14147 6.01497 -0.001455 0.000441 -0.003862 5.76344 2.87734 6.69603 0.001608 0.000919 0.003896 0.05364 0.08104 6.19675 -0.005454 0.006897 0.000619 3.71669 0.28274 3.62134 0.001469 0.002237 -0.004423 2.87765 4.81070 4.23646 0.001785 0.004006 -0.002072 2.74195 10.85677 4.46508 -0.002095 -0.008609 -0.001544 8.95496 12.21803 4.73959 -0.004777 0.009858 -0.001823 8.84552 4.04467 5.11171 -0.012056 -0.001138 0.002142 1.81478 13.14402 1.65454 -0.003430 -0.000701 -0.000015 1.78708 2.89155 8.53185 0.004399 -0.003121 0.006087 1.68823 7.57160 1.55168 -0.010894 -0.002417 0.005605 2.22593 8.10807 8.08803 0.010698 -0.011850 0.009056 6.55325 4.99567 1.36938 0.008873 0.012059 -0.002608 5.77451 12.84188 9.46982 -0.000057 -0.006555 -0.002676 8.51832 13.45464 7.87230 0.012080 0.034117 0.023666 8.77784 2.65682 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----------------------------------------------------------------------------------- total drift: -0.039242 -0.007980 -0.019144 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7951814351 eV energy without entropy= -680.7951814351 energy(sigma->0) = -680.79518144 d Force =-0.4589992E-04[-0.219E-03, 0.127E-03] d Energy =-0.5078888E-04 0.489E-05 d Force = 0.3852326E+01[ 0.385E+01, 0.385E+01] d Ewald = 0.3852327E+01-0.101E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6082059E-04 (-0.6480010E-02) number of electron 560.0000001 magnetization augmentation part 34.7841591 magnetization free energy = -0.671220784177E+03 energy without entropy= -0.671220784177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1399829E-03 (-0.1703186E-03) number of electron 560.0000001 magnetization augmentation part 34.7836016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8962 0.8962 free energy = -0.671220924160E+03 energy without entropy= -0.671220924160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1049791E-04 (-0.4816918E-05) number of electron 560.0000001 magnetization augmentation part 34.7838070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 1.0503 1.7307 free energy = -0.671220913662E+03 energy without entropy= -0.671220913662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8776842E-06 (-0.4393603E-05) number of electron 560.0000001 magnetization augmentation part 34.7838070 magnetization free energy = -0.671220912785E+03 energy without entropy= -0.671220912785E+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 -39.0930 2 -39.1859 3 -38.4801 4 -38.9340 5 -38.5052 6 -38.7139 7 -38.8042 8 -38.6364 9 -43.0485 10 -42.7637 11 -42.9790 12 -43.5259 13 -43.6503 14 -43.5963 15 -43.3556 16 -43.4344 17 -98.4019 18 -98.4067 19 -98.3467 20 -98.6990 21 -98.9522 22 -98.3229 23 -97.9858 24 -97.7722 25 -97.5861 26 -96.9954 27 -96.8033 28 -97.5306 29 -96.8829 30 -96.6374 31 -97.6242 32 -97.2024 33 -78.2031 34 -78.0749 35 -77.9208 36 -78.1555 37 -78.2836 38 -77.8069 39 -77.7103 40 -78.0370 41 -77.6986 42 -78.4677 43 -78.1419 44 -78.6414 45 -78.0853 46 -78.1427 47 -77.7284 48 -78.1127 49 -79.5710 50 -79.5341 51 -78.9550 52 -78.6233 53 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0.488E+02 -.960E+01 0.170E+02 0.462E-12 0.476E-12 0.188E-11 -.489E+02 0.960E+01 -.170E+02 0.119E-01 -.235E-02 0.306E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24078 8.22482 3.92151 0.001039 -0.000869 -0.000749 5.37209 7.90349 6.43769 0.002351 -0.001529 -0.000347 5.58977 13.14141 6.01494 -0.001396 0.000187 -0.004256 5.76344 2.87709 6.69571 0.001271 0.001428 0.003208 0.05389 0.08098 6.19677 -0.004817 0.006549 -0.000040 3.71708 0.28258 3.62174 0.002099 0.002010 -0.004728 2.87776 4.81072 4.23621 0.001663 0.003670 -0.001927 2.74196 10.85699 4.46534 -0.001835 -0.007834 -0.002253 8.95499 12.21809 4.73976 -0.004579 0.008571 -0.002694 8.84555 4.04431 5.11161 -0.011153 0.001384 0.002326 1.81479 13.14421 1.65450 -0.002495 -0.000822 0.000270 1.78687 2.89164 8.53180 0.005898 -0.002699 0.006865 1.68804 7.57192 1.55170 -0.009634 -0.003998 0.005330 2.22586 8.10799 8.08786 0.011776 -0.010382 0.009060 6.55315 4.99558 1.36956 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2.91259 0.004446 0.001223 0.009210 5.84958 0.04214 7.38687 -0.008548 0.000589 -0.002089 4.31106 15.99077 7.37590 0.004717 0.002610 0.004104 ----------------------------------------------------------------------------------- total drift: -0.033837 -0.000379 -0.021146 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7952553312 eV energy without entropy= -680.7952553312 energy(sigma->0) = -680.79525533 d Force = 0.5224108E-04[-0.342E-04, 0.139E-03] d Energy = 0.7389608E-04-0.217E-04 d Force =-0.2436109E+01[-0.244E+01,-0.244E+01] d Ewald =-0.2436109E+01 0.327E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8407565E-04 (-0.8384581E-02) number of electron 560.0000001 magnetization augmentation part 34.7835970 magnetization free energy = -0.671220997738E+03 energy without entropy= -0.671220997738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1839938E-03 (-0.2126760E-03) number of electron 560.0000001 magnetization augmentation part 34.7838745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8908 0.8908 free energy = -0.671221181732E+03 energy without entropy= -0.671221181732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1067774E-04 (-0.5323422E-05) number of electron 560.0000001 magnetization augmentation part 34.7837589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2824 1.1170 1.4478 free energy = -0.671221171054E+03 energy without entropy= -0.671221171054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2326618E-05 (-0.4153856E-05) number of electron 560.0000001 magnetization augmentation part 34.7837589 magnetization free energy = -0.671221168728E+03 energy without entropy= -0.671221168728E+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 -39.0938 2 -39.1863 3 -38.4796 4 -38.9346 5 -38.5052 6 -38.7140 7 -38.8045 8 -38.6357 9 -43.0481 10 -42.7645 11 -42.9776 12 -43.5253 13 -43.6503 14 -43.5966 15 -43.3562 16 -43.4340 17 -98.4015 18 -98.4064 19 -98.3468 20 -98.7000 21 -98.9529 22 -98.3230 23 -97.9880 24 -97.7719 25 -97.5860 26 -96.9953 27 -96.8024 28 -97.5307 29 -96.8823 30 -96.6378 31 -97.6249 32 -97.2025 33 -78.2034 34 -78.0746 35 -77.9203 36 -78.1520 37 -78.2835 38 -77.8065 39 -77.7107 40 -78.0360 41 -77.6984 42 -78.4688 43 -78.1435 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0.113E-03 -.306E-04 ----------------------------------------------------------------------------------------------- 0.489E+02 -.960E+01 0.171E+02 0.199E-12 -.853E-13 0.279E-11 -.490E+02 0.958E+01 -.171E+02 -.159E-01 0.351E-02 -.297E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24092 8.22459 3.92183 0.001421 -0.001010 0.000150 5.37222 7.90343 6.43769 0.002848 -0.001100 -0.000363 5.58960 13.14148 6.01493 -0.001388 0.000610 -0.003694 5.76346 2.87738 6.69609 0.001150 0.000692 0.004112 0.05357 0.08111 6.19674 -0.005327 0.006351 -0.000015 3.71668 0.28277 3.62126 0.001450 0.002460 -0.005253 2.87766 4.81073 4.23646 0.001355 0.003554 -0.002295 2.74193 10.85667 4.46504 -0.002485 -0.007957 -0.002206 8.95491 12.21812 4.73955 -0.003800 0.009034 -0.001100 8.84540 4.04472 5.11174 -0.010877 -0.001074 0.001564 1.81475 13.14399 1.65454 -0.002752 -0.003314 0.001273 1.78716 2.89152 8.53193 0.002539 -0.001934 0.005741 1.68815 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3.22828 0.005775 0.000291 0.002051 4.01361 6.77248 2.67620 0.005643 0.000309 0.006708 7.67435 1.87499 0.76286 0.004588 0.002304 -0.004259 7.90183 1.35935 22.32484 -0.005354 0.007951 -0.012917 5.04566 15.22506 9.26725 0.001777 -0.004640 -0.000117 3.83051 14.51949 9.94658 0.003349 -0.001661 -0.001359 1.37009 2.57985 4.97048 0.005163 -0.007093 0.008660 1.78512 13.61718 4.52105 0.002026 0.003445 -0.002568 0.53685 2.07891 3.73481 -0.003092 -0.014009 -0.004304 0.73176 14.36013 3.64263 -0.001916 0.000675 0.003431 6.26105 7.51278 0.41018 -0.003797 0.000625 -0.006355 5.15345 9.05787 1.52031 -0.001848 0.004518 0.008105 7.77010 7.07787 0.64727 0.012775 -0.000473 0.005267 5.27949 9.56802 0.05067 -0.001021 0.003228 -0.001334 0.62341 1.24828 0.14869 0.004344 -0.006903 0.001446 0.04850 14.27244 0.13929 -0.005016 -0.000331 0.000736 2.22423 1.27466 0.19167 0.001499 -0.000428 -0.005268 1.24320 15.34910 0.19823 -0.003039 -0.003290 0.004725 7.31265 1.93070 4.40567 -0.002098 0.007721 0.003525 7.52340 14.31630 3.89013 0.001366 0.021132 0.006135 6.96840 2.95187 3.25635 -0.002689 0.009286 0.006274 7.00194 13.18075 2.91283 0.006486 0.002178 0.010399 5.84913 0.04217 7.38637 -0.005131 0.000210 -0.004240 4.31082 15.99074 7.37602 -0.000424 0.001090 0.000068 ----------------------------------------------------------------------------------- total drift: -0.034248 -0.013842 -0.015475 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7955358510 eV energy without entropy= -680.7955358510 energy(sigma->0) = -680.79553585 d Force = 0.2788555E-03[ 0.189E-03, 0.368E-03] d Energy = 0.2805198E-03-0.166E-05 d Force = 0.2285680E+01[ 0.229E+01, 0.229E+01] d Ewald = 0.2285681E+01-0.877E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000281 1 .order -0.000279 -0.000368 -0.000189 (g-gl).g = 0.166E-02 g.g = 0.153E-02 gl.gl = 0.140E-02 g(Force) = 0.153E-02 g(Stress)= 0.000E+00 ortho = 0.145E-03 gamma = 1.18606 trial = 0.21658 opt step = 0.44598 (harmonic = 0.44598) maximal distance =0.00221470 next E = -680.795635 (d E = -0.00038) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3194782E-04 (-0.9464110E-02) number of electron 560.0000001 magnetization augmentation part 34.7833631 magnetization free energy = -0.671221139106E+03 energy without entropy= -0.671221139106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2087658E-03 (-0.2527804E-03) number of electron 560.0000001 magnetization augmentation part 34.7837305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8872 0.8872 free energy = -0.671221347872E+03 energy without entropy= -0.671221347872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1469524E-04 (-0.6975196E-05) number of electron 560.0000001 magnetization augmentation part 34.7835760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2702 1.0769 1.4634 free energy = -0.671221333177E+03 energy without entropy= -0.671221333177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2059671E-05 (-0.6054684E-05) number of electron 560.0000001 magnetization augmentation part 34.7835760 magnetization free energy = -0.671221331117E+03 energy without entropy= -0.671221331117E+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 -39.0948 2 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251782 Edisp (eV): -9.57439 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102445.62993101422.41340************ 685.55696 -43.87947 586.20734 Hartree111461.09129110643.49973************ 427.70581 -31.03760 291.09475 E(xc) -2505.87210 -2506.54161 -2507.51226 0.78490 0.44087 2.02446 Local ************************207584.97721 -1080.48242 89.54895 -797.80100 n-local -668.89323 -677.80832 -681.35548 5.72250 -0.96407 0.83762 augment 153.95905 156.83818 165.10899 -1.84252 -0.59864 -4.74242 Kinetic 10165.69413 10220.74890 10313.30367 -39.86959 -13.73255 -78.10849 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.20863 -10.80440 -8.18015 0.23821 0.25360 0.50821 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0.000416 0.73147 14.36019 3.64223 -0.001325 -0.001939 0.003124 6.26131 7.51297 0.41000 -0.002262 -0.000340 -0.006019 5.15336 9.05786 1.52020 -0.001883 0.004408 0.008035 7.77045 7.07816 0.64755 0.012456 0.000157 0.005153 5.27898 9.56806 0.05052 -0.001587 0.001769 -0.000532 0.62358 1.24822 0.14883 -0.001469 -0.002959 0.003696 0.04851 14.27225 0.13943 -0.001058 -0.000519 0.001656 2.22433 1.27439 0.19137 0.006308 0.003698 -0.003003 1.24320 15.34885 0.19823 -0.002669 -0.003140 0.005433 7.31214 1.93114 4.40576 -0.003212 -0.001494 0.004848 7.52365 14.31641 3.88994 -0.000349 0.030044 0.009021 6.96786 2.95253 3.25663 -0.003046 0.007602 0.006252 7.00173 13.18082 2.91308 0.008487 0.003062 0.011675 5.84866 0.04220 7.38584 -0.001417 -0.000386 -0.006647 4.31056 15.99072 7.37616 -0.006009 -0.000651 -0.004203 ----------------------------------------------------------------------------------- total drift: -0.031533 -0.018993 -0.016525 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7957238816 eV energy without entropy= -680.7957238816 energy(sigma->0) = -680.79572388 d Force = 0.1423967E-03[ 0.841E-04, 0.201E-03] d Energy = 0.1880306E-03-0.456E-04 d Force = 0.2422092E+01[ 0.242E+01, 0.242E+01] d Ewald = 0.2422093E+01-0.560E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8028898E-03 (-0.3780594E-01) number of electron 560.0000001 magnetization augmentation part 34.7828287 magnetization free energy = -0.671220530287E+03 energy without entropy= -0.671220530287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8398113E-03 (-0.9990567E-03) number of electron 560.0000001 magnetization augmentation part 34.7835675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8821 0.8821 free energy = -0.671221370098E+03 energy without entropy= -0.671221370098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5527816E-04 (-0.2745792E-04) number of electron 560.0000001 magnetization augmentation part 34.7832521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2713 1.0878 1.4548 free energy = -0.671221314820E+03 energy without entropy= -0.671221314820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1217290E-04 (-0.2387651E-04) number of electron 560.0000001 magnetization augmentation part 34.7830553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2413 1.8556 0.9341 0.9341 free energy = -0.671221302647E+03 energy without entropy= -0.671221302647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3173140E-05 (-0.4332976E-05) number of electron 560.0000001 magnetization augmentation part 34.7830553 magnetization free energy = -0.671221299474E+03 energy without entropy= -0.671221299474E+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 -39.0970 2 -39.1883 3 -38.4780 4 -38.9372 5 -38.5042 6 -38.7161 7 -38.8069 8 -38.6327 9 -43.0463 10 -42.7682 11 -42.9729 12 -43.5227 13 -43.6501 14 -43.5987 15 -43.3590 16 -43.4322 17 -98.3989 18 -98.4049 19 -98.3473 20 -98.7027 21 -98.9557 22 -98.3227 23 -97.9916 24 -97.7715 25 -97.5860 26 -96.9951 27 -96.7993 28 -97.5317 29 -96.8808 30 -96.6395 31 -97.6284 32 -97.2031 33 -78.1992 34 -78.0765 35 -77.9170 36 -78.1448 37 -78.2830 38 -77.8046 39 -77.7127 40 -78.0321 41 -77.6982 42 -78.4737 43 -78.1489 44 -78.6386 45 -78.0737 46 -78.1544 47 -77.7284 48 -78.1183 49 -79.5705 50 -79.5301 51 -78.9539 52 -78.6313 53 -78.7415 54 -79.2336 55 -78.8247 56 -78.3822 57 -78.7519 58 -78.9951 59 -79.4899 60 -77.7328 61 -77.4457 62 -78.6343 63 -77.5176 64 -78.4156 65 -78.0016 66 -78.6560 67 -78.0942 68 -77.3894 69 -77.4516 70 -77.8910 71 -77.3819 72 -78.5607 73 -78.0342 74 -77.5472 75 -77.3335 76 -77.8502 77 -79.0280 78 -78.7256 79 -79.3744 80 -79.0767 81 -79.4712 82 -77.8376 83 -78.4382 84 -78.6076 85 -78.6664 86 -78.8850 87 -42.5185 88 -43.2547 89 -42.6703 90 -43.1655 91 -42.3751 92 -42.4663 93 -42.2783 94 -41.5273 95 -41.9208 96 -41.9284 97 -42.0913 98 -43.1464 99 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5.27798 9.56816 0.05022 -0.002855 -0.001055 0.000923 0.62392 1.24812 0.14912 -0.013268 0.004839 0.008168 0.04854 14.27186 0.13972 0.006815 -0.000960 0.003408 2.22452 1.27385 0.19077 0.015620 0.011688 0.001331 1.24321 15.34836 0.19824 -0.001865 -0.003062 0.006967 7.31112 1.93203 4.40594 -0.005388 -0.020300 0.007702 7.52416 14.31664 3.88956 -0.003309 0.047557 0.014471 6.96678 2.95385 3.25720 -0.003718 0.004163 0.006272 7.00133 13.18096 2.91359 0.012566 0.004724 0.014226 5.84772 0.04227 7.38478 0.005765 -0.001688 -0.011455 4.31004 15.99066 7.37642 -0.016790 -0.004300 -0.012740 ----------------------------------------------------------------------------------- total drift: -0.034376 -0.005558 -0.020480 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7957423214 eV energy without entropy= -680.7957423214 energy(sigma->0) = -680.79574232 d Force =-0.1391540E-04[-0.196E-03, 0.168E-03] d Energy = 0.1843982E-04-0.324E-04 d Force = 0.4847645E+01[ 0.485E+01, 0.485E+01] d Ewald = 0.4847646E+01-0.110E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1518530E-03 (-0.1097963E-01) number of electron 560.0000001 magnetization augmentation part 34.7835258 magnetization free energy = -0.671221150794E+03 energy without entropy= -0.671221150794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2409142E-03 (-0.2831311E-03) number of electron 560.0000001 magnetization augmentation part 34.7831704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8831 0.8831 free energy = -0.671221391709E+03 energy without entropy= -0.671221391709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1280511E-04 (-0.7661337E-05) number of electron 560.0000001 magnetization augmentation part 34.7832893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2543 1.1497 1.3588 free energy = -0.671221378903E+03 energy without entropy= -0.671221378903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1452179E-05 (-0.5953243E-05) number of electron 560.0000001 magnetization augmentation part 34.7832893 magnetization free energy = -0.671221377451E+03 energy without entropy= -0.671221377451E+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 -39.0966 2 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3.6760 0.00000 316 3.7055 0.00000 317 3.7584 0.00000 318 3.7726 0.00000 319 3.8214 0.00000 320 3.8559 0.00000 321 3.9172 0.00000 322 3.9380 0.00000 323 3.9915 0.00000 324 4.0190 0.00000 325 4.0347 0.00000 326 4.0616 0.00000 327 4.1076 0.00000 328 4.1348 0.00000 329 4.1674 0.00000 330 4.2073 0.00000 331 4.2445 0.00000 332 4.2617 0.00000 333 4.2757 0.00000 334 4.2957 0.00000 335 4.3279 0.00000 336 4.3470 0.00000 337 4.3854 0.00000 338 4.4028 0.00000 339 4.4292 0.00000 340 4.4397 0.00000 341 4.4721 0.00000 342 4.4780 0.00000 343 4.4980 0.00000 344 4.5311 0.00000 345 4.5636 0.00000 346 4.5755 0.00000 347 4.6001 0.00000 348 4.6217 0.00000 349 4.6358 0.00000 350 4.6651 0.00000 351 4.6754 0.00000 352 4.6949 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9131 2.00000 2 -31.8280 2.00000 3 -31.6650 2.00000 4 -31.5427 2.00000 5 -31.4298 2.00000 6 -31.3704 2.00000 7 -31.2443 2.00000 8 -31.2309 2.00000 9 -27.3950 2.00000 10 -27.0743 2.00000 11 -26.8521 2.00000 12 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251787 Edisp (eV): -9.57442 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102443.53965101419.65421************ 685.52450 -43.98122 585.97495 Hartree111458.72870110640.84982************ 427.67462 -30.95226 290.93978 E(xc) -2505.86823 -2506.53845 -2507.50894 0.78558 0.44007 2.02404 Local ************************207579.73813 -1080.39442 89.50185 -797.42150 n-local -668.88920 -677.82467 -681.36180 5.72029 -0.96958 0.83932 augment 153.95728 156.83842 165.10734 -1.84359 -0.59562 -4.74177 Kinetic 10165.64238 10220.76674 10313.26774 -39.89095 -13.67106 -78.10892 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.20905 -10.80399 -8.18007 0.23757 0.25359 0.50798 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0.004861 0.73120 14.36025 3.64186 -0.000626 -0.004927 0.002672 6.26154 7.51316 0.40983 -0.000875 -0.000992 -0.005767 5.15329 9.05784 1.52010 -0.002032 0.004155 0.007992 7.77078 7.07844 0.64781 0.012251 0.000715 0.005081 5.27852 9.56811 0.05038 -0.002572 0.000234 0.000179 0.62374 1.24818 0.14897 -0.006888 0.000473 0.005888 0.04853 14.27207 0.13957 0.002846 -0.000989 0.002673 2.22442 1.27414 0.19109 0.010554 0.007193 -0.001056 1.24320 15.34862 0.19823 -0.002328 -0.003267 0.006283 7.31167 1.93155 4.40584 -0.004536 -0.010223 0.006434 7.52389 14.31652 3.88977 -0.001646 0.037976 0.011585 6.96736 2.95314 3.25690 -0.003655 0.006084 0.006452 7.00155 13.18088 2.91332 0.010308 0.003884 0.012910 5.84822 0.04223 7.38535 0.001953 -0.001308 -0.008980 4.31032 15.99069 7.37628 -0.011310 -0.002612 -0.008259 ----------------------------------------------------------------------------------- total drift: -0.031953 -0.001052 -0.026693 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7957935416 eV energy without entropy= -680.7957935416 energy(sigma->0) = -680.79579354 d Force = 0.1538050E-04[-0.748E-04, 0.106E-03] d Energy = 0.5122016E-04-0.358E-04 d Force =-0.2609501E+01[-0.261E+01,-0.261E+01] d Ewald =-0.2609501E+01 0.481E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2335768E-03 (-0.6422699E-02) number of electron 560.0000001 magnetization augmentation part 34.7833649 magnetization free energy = -0.671221612480E+03 energy without entropy= -0.671221612480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1425398E-03 (-0.1599148E-03) number of electron 560.0000001 magnetization augmentation part 34.7833251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8479 0.8479 free energy = -0.671221755020E+03 energy without entropy= -0.671221755020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6608156E-05 (-0.3469217E-05) number of electron 560.0000001 magnetization augmentation part 34.7833251 magnetization free energy = -0.671221748412E+03 energy without entropy= -0.671221748412E+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 -39.0966 2 -39.1881 3 -38.4782 4 -38.9372 5 -38.5043 6 -38.7159 7 -38.8069 8 -38.6331 9 -43.0468 10 -42.7677 11 -42.9739 12 -43.5240 13 -43.6505 14 -43.5980 15 -43.3592 16 -43.4326 17 -98.3992 18 -98.4054 19 -98.3474 20 -98.7023 21 -98.9560 22 -98.3224 23 -97.9902 24 -97.7715 25 -97.5858 26 -96.9948 27 -96.7999 28 -97.5319 29 -96.8817 30 -96.6393 31 -97.6279 32 -97.2031 33 -78.2008 34 -78.0770 35 -77.9174 36 -78.1480 37 -78.2826 38 -77.8051 39 -77.7118 40 -78.0348 41 -77.6986 42 -78.4719 43 -78.1458 44 -78.6405 45 -78.0765 46 -78.1495 47 -77.7295 48 -78.1173 49 -79.5709 50 -79.5299 51 -78.9544 52 -78.6304 53 -78.7413 54 -79.2334 55 -78.8252 56 -78.3831 57 -78.7525 58 -78.9950 59 -79.4906 60 -77.7330 61 -77.4484 62 -78.6328 63 -77.5114 64 -78.4154 65 -78.0045 66 -78.6557 67 -78.0964 68 -77.3914 69 -77.4511 70 -77.8912 71 -77.3803 72 -78.5630 73 -78.0345 74 -77.5407 75 -77.3330 76 -77.8505 77 -79.0277 78 -78.7251 79 -79.3752 80 -79.0761 81 -79.4706 82 -77.8374 83 -78.4383 84 -78.6076 85 -78.6662 86 -78.8851 87 -42.5181 88 -43.2548 89 -42.6710 90 -43.1670 91 -42.3749 92 -42.4677 93 -42.2789 94 -41.5247 95 -41.9224 96 -41.9299 97 -42.0853 98 -43.1469 99 -42.0907 100 -42.0177 101 -41.9041 102 -41.7820 103 -42.3729 104 -42.5858 105 -41.8572 106 -42.4847 107 -42.7248 108 -42.9865 109 -41.4787 110 -42.0000 111 -42.0042 112 -42.3941 113 -42.2491 114 -42.6216 115 -41.9524 116 -41.9721 117 -42.2730 118 -42.4214 119 -42.5310 120 -43.2616 121 -41.2339 122 -42.5280 123 -41.5190 124 -40.7865 125 -42.0203 126 -42.2817 127 -41.8231 128 -41.5827 129 -42.4185 130 -42.3699 E-fermi : -3.4844 XC(G=0): -4.1600 alpha+bet : -3.3226 Fermi energy: -3.4844026694 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9131 2.00000 2 -31.8280 2.00000 3 -31.6650 2.00000 4 -31.5425 2.00000 5 -31.4295 2.00000 6 -31.3704 2.00000 7 -31.2444 2.00000 8 -31.2308 2.00000 9 -27.3960 2.00000 10 -27.0750 2.00000 11 -26.8519 2.00000 12 -26.7402 2.00000 13 -26.7013 2.00000 14 -26.6573 2.00000 15 -26.2656 2.00000 16 -26.2006 2.00000 17 -24.3214 2.00000 18 -24.1298 2.00000 19 -24.1037 2.00000 20 -23.9701 2.00000 21 -23.9457 2.00000 22 -23.8688 2.00000 23 -23.7710 2.00000 24 -23.7388 2.00000 25 -23.6276 2.00000 26 -23.6028 2.00000 27 -23.4560 2.00000 28 -23.4451 2.00000 29 -23.4136 2.00000 30 -23.4109 2.00000 31 -23.3940 2.00000 32 -23.3784 2.00000 33 -23.2208 2.00000 34 -23.1937 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-0.001644 -0.001876 0.006419 7.31125 1.93183 4.40594 -0.004420 -0.011105 0.005690 7.52407 14.31682 3.88969 0.000264 0.025976 0.008048 6.96692 2.95369 3.25715 -0.004224 0.004769 0.004919 7.00145 13.18096 2.91358 0.005594 0.002043 0.007164 5.84787 0.04225 7.38489 0.002798 -0.001048 -0.008935 4.31005 15.99066 7.37634 -0.011797 -0.002563 -0.008579 ----------------------------------------------------------------------------------- total drift: -0.031314 -0.008445 -0.020216 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7961004008 eV energy without entropy= -680.7961004008 energy(sigma->0) = -680.79610040 d Force = 0.3188923E-03[ 0.271E-03, 0.367E-03] d Energy = 0.3068592E-03 0.120E-04 d Force = 0.1588482E+01[ 0.159E+01, 0.159E+01] d Ewald = 0.1588483E+01-0.485E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000307 1 .order -0.000319 -0.000367 -0.000271 (g-gl).g = 0.234E-02 g.g = 0.269E-02 gl.gl = 0.153E-02 g(Force) = 0.269E-02 g(Stress)= 0.000E+00 ortho = 0.303E-03 gamma = 1.53112 trial = 0.11617 opt step = 0.44685 (harmonic = 0.44685) maximal distance =0.00363982 next E = -680.796498 (d E = -0.00070) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2708452E-03 (-0.5195693E-01) number of electron 560.0000001 magnetization augmentation part 34.7835289 magnetization free energy = -0.671221484175E+03 energy without entropy= -0.671221484175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1109004E-02 (-0.1299201E-02) number of electron 560.0000001 magnetization augmentation part 34.7835128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8614 0.8614 free energy = -0.671222593179E+03 energy without entropy= -0.671222593179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5568838E-04 (-0.3320724E-04) number of electron 560.0000001 magnetization augmentation part 34.7836505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2376 1.2376 1.2376 free energy = -0.671222537491E+03 energy without entropy= -0.671222537491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1585858E-04 (-0.2674981E-04) number of electron 560.0000001 magnetization augmentation part 34.7837132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2225 1.7967 0.9354 0.9354 free energy = -0.671222521632E+03 energy without entropy= -0.671222521632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2022636E-05 (-0.4631301E-05) number of electron 560.0000001 magnetization augmentation part 34.7837132 magnetization free energy = -0.671222519609E+03 energy without entropy= -0.671222519609E+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 -39.0972 2 -39.1884 3 -38.4780 4 -38.9385 5 -38.5046 6 -38.7166 7 -38.8065 8 -38.6320 9 -43.0486 10 -42.7679 11 -42.9733 12 -43.5268 13 -43.6516 14 -43.5967 15 -43.3595 16 -43.4327 17 -98.3989 18 -98.4061 19 -98.3479 20 -98.7033 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102436.64701101411.54638************ 684.90907 -44.90696 585.37711 Hartree111451.44400110632.43645************ 427.52016 -30.86766 290.47396 E(xc) -2505.87330 -2506.54419 -2507.51710 0.78778 0.43657 2.02331 Local ************************207561.36750 -1079.62927 90.07213 -796.33325 n-local -668.87847 -677.80081 -681.36424 5.69000 -0.99079 0.83283 augment 153.95495 156.85183 165.11048 -1.84745 -0.58196 -4.74177 Kinetic 10165.56158 10220.90309 10313.33188 -39.91094 -13.42407 -78.11643 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.21173 -10.80340 -8.18078 0.23573 0.25362 0.50769 ------------------------------------------------------------------------------------- Total -5.48348 -3.05532 -2.83851 -2.24491 -0.00913 0.02345 in kB -2.47776 -1.38057 -1.28260 -1.01438 -0.00412 0.01060 external pressure = -1.71 kB Pullay stress = 0.00 kB VOLUME and 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1.24803 0.14952 -0.013310 0.005260 0.007787 0.04863 14.27146 0.14005 0.011195 -0.000969 0.004147 2.22494 1.27348 0.19017 0.006724 0.007410 -0.002465 1.24316 15.34782 0.19838 0.000234 0.002572 0.007089 7.31005 1.93265 4.40624 -0.005407 -0.012671 0.004062 7.52460 14.31767 3.88945 0.005752 -0.008625 -0.002223 6.96567 2.95524 3.25789 -0.007137 0.001939 0.001684 7.00116 13.18117 2.91435 -0.008041 -0.003165 -0.008885 5.84686 0.04230 7.38357 0.004517 -0.000951 -0.009035 4.30930 15.99056 7.37650 -0.014505 -0.002887 -0.009560 ----------------------------------------------------------------------------------- total drift: -0.030684 -0.002226 -0.019757 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7966884213 eV energy without entropy= -680.7966884213 energy(sigma->0) = -680.79668842 d Force = 0.5857026E-03[ 0.399E-03, 0.772E-03] d Energy = 0.5880205E-03-0.232E-05 d Force = 0.4526612E+01[ 0.453E+01, 0.452E+01] d Ewald = 0.4526611E+01 0.934E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3986345E-02 (-0.2086079E+00) number of electron 559.9999999 magnetization augmentation part 34.7839507 magnetization free energy = -0.671218535287E+03 energy without entropy= -0.671218535287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4640118E-02 (-0.5330142E-02) number of electron 559.9999999 magnetization augmentation part 34.7840153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8557 0.8557 free energy = -0.671223175404E+03 energy without entropy= -0.671223175404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2468575E-03 (-0.1277110E-03) number of electron 559.9999999 magnetization augmentation part 34.7841580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2336 1.2336 1.2336 free energy = -0.671222928547E+03 energy without entropy= -0.671222928547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6799892E-04 (-0.1118671E-03) number of electron 559.9999999 magnetization augmentation part 34.7842410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1960 1.6929 0.9476 0.9476 free energy = -0.671222860548E+03 energy without entropy= -0.671222860548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1220040E-04 (-0.1918693E-04) number of electron 559.9999999 magnetization augmentation part 34.7843239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3101 2.3802 1.0059 1.0059 0.8483 free energy = -0.671222848348E+03 energy without entropy= -0.671222848348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4488960E-05 (-0.4852746E-05) number of electron 559.9999999 magnetization augmentation part 34.7843239 magnetization free energy = -0.671222852837E+03 energy without entropy= -0.671222852837E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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-0.001 0.000 0.000 0.000 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251800 Edisp (eV): -9.57380 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102426.41486101399.52063************ 683.99500 -46.26730 584.49553 Hartree111440.62071110619.96932************ 427.29732 -30.74197 289.81521 E(xc) -2505.88157 -2506.55338 -2507.52999 0.79085 0.43157 2.02223 Local ************************207534.13847 -1078.50494 90.90461 -794.77675 n-local -668.87046 -677.76737 -681.38356 5.63588 -1.02142 0.82875 augment 153.95092 156.87082 165.11407 -1.85322 -0.56206 -4.74175 Kinetic 10165.43811 10221.08479 10313.41795 -39.94429 -13.06218 -78.13684 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.21566 -10.80250 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----------------------------------------------------------------------------------- total drift: -0.020777 0.000848 -0.011311 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7966521657 eV energy without entropy= -680.7966521657 energy(sigma->0) = -680.79665217 d Force =-0.9315468E-04[-0.985E-03, 0.799E-03] d Energy =-0.3625564E-04-0.569E-04 d Force = 0.9074962E+01[ 0.909E+01, 0.906E+01] d Ewald = 0.9074964E+01-0.151E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1286885E-02 (-0.6351291E-01) number of electron 560.0000000 magnetization augmentation part 34.7842459 magnetization free energy = -0.671221561463E+03 energy without entropy= -0.671221561463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1401074E-02 (-0.1625813E-02) number of electron 560.0000000 magnetization augmentation part 34.7844151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8217 0.8217 free energy = -0.671222962537E+03 energy without entropy= -0.671222962537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7140313E-04 (-0.4029956E-04) number of electron 560.0000000 magnetization augmentation part 34.7841089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2188 1.2188 1.2188 free energy = -0.671222891134E+03 energy without entropy= -0.671222891134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1820656E-04 (-0.3559389E-04) number of electron 560.0000000 magnetization augmentation part 34.7839550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1858 1.6722 0.9427 0.9427 free energy = -0.671222872927E+03 energy without entropy= -0.671222872927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1815941E-05 (-0.5935012E-05) number of electron 560.0000000 magnetization augmentation part 34.7839550 magnetization free energy = -0.671222871111E+03 energy without entropy= -0.671222871111E+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 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251800 Edisp (eV): -9.57400 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102432.06991101406.16544************ 684.50025 -45.51752 584.98187 Hartree111446.66814110626.94307************ 427.42362 -30.82208 290.18847 E(xc) -2505.87714 -2506.54819 -2507.52292 0.78902 0.43441 2.02270 Local ************************207549.26836 -1079.13289 90.45696 -795.65353 n-local -668.87401 -677.77790 -681.36553 5.66620 -1.00535 0.82977 augment 153.95215 156.85921 165.11099 -1.85001 -0.57324 -4.74172 Kinetic 10165.50977 10220.97986 10313.37325 -39.92617 -13.26335 -78.12895 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.21349 -10.80300 -8.18125 0.23450 0.25365 0.50749 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7968749958 eV energy without entropy= -680.7968749958 energy(sigma->0) = -680.79687500 d Force = 0.2626127E-03[-0.187E-04, 0.544E-03] d Energy = 0.2228302E-03 0.398E-04 d Force =-0.5015079E+01[-0.501E+01,-0.502E+01] d Ewald =-0.5015078E+01-0.673E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1226734E-03 (-0.1967692E-01) number of electron 560.0000000 magnetization augmentation part 34.7844922 magnetization free energy = -0.671222995601E+03 energy without entropy= -0.671222995601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4306998E-03 (-0.4924016E-03) number of electron 560.0000000 magnetization augmentation part 34.7843152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8539 0.8539 free energy = -0.671223426300E+03 energy without entropy= -0.671223426300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2466746E-04 (-0.1149709E-04) number of electron 560.0000000 magnetization augmentation part 34.7844839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 1.1438 1.4389 free energy = -0.671223401633E+03 energy without entropy= -0.671223401633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6904644E-05 (-0.1060615E-04) number of electron 560.0000000 magnetization augmentation part 34.7846358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 1.8190 0.9184 0.9184 free energy = -0.671223394728E+03 energy without entropy= -0.671223394728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9742798E-06 (-0.1764878E-05) number of electron 560.0000000 magnetization augmentation part 34.7846358 magnetization free energy = -0.671223393754E+03 energy without entropy= -0.671223393754E+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 -39.0976 2 -39.1890 3 -38.4789 4 -38.9416 5 -38.5052 6 -38.7186 7 -38.8069 8 -38.6307 9 -43.0508 10 -42.7696 11 -42.9731 12 -43.5309 13 -43.6528 14 -43.5964 15 -43.3594 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5.27522 9.56834 0.04949 -0.004332 -0.007363 0.002892 0.62437 1.24794 0.15020 -0.007301 0.001835 0.004437 0.04888 14.27080 0.14063 0.005321 -0.002240 0.002628 2.22554 1.27283 0.18913 0.001569 0.006022 -0.004944 1.24313 15.34698 0.19861 0.002089 0.006857 0.007950 7.30823 1.93374 4.40670 -0.005605 -0.002882 -0.000648 7.52547 14.31862 3.88902 0.008168 -0.027615 -0.008369 6.96374 2.95753 3.25895 -0.009139 -0.001202 -0.000145 7.00058 13.18141 2.91529 -0.016331 -0.005746 -0.019640 5.84542 0.04236 7.38155 0.004125 -0.000240 -0.006770 4.30805 15.99038 7.37665 -0.011263 -0.000716 -0.005270 ----------------------------------------------------------------------------------- total drift: -0.026400 0.001453 -0.023284 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7973167091 eV energy without entropy= -680.7973167091 energy(sigma->0) = -680.79731671 d Force = 0.4404587E-03[ 0.371E-03, 0.510E-03] d Energy = 0.4417132E-03-0.125E-05 d Force = 0.2846069E+01[ 0.285E+01, 0.284E+01] d Ewald = 0.2846069E+01 0.536E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000442 1 .order -0.000440 -0.000510 -0.000371 (g-gl).g = 0.316E-02 g.g = 0.304E-02 gl.gl = 0.269E-02 g(Force) = 0.304E-02 g(Stress)= 0.000E+00 ortho = 0.511E-04 gamma = 1.17299 trial = 0.16442 opt step = 0.60394 (harmonic = 0.60394) maximal distance =0.00608276 next E = -680.797811 (d E = -0.00094) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2198098E-02 (-0.1398059E+00) number of electron 559.9999998 magnetization augmentation part 34.7861275 magnetization free energy = -0.671221196630E+03 energy without entropy= -0.671221196630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3097142E-02 (-0.3532094E-02) number of electron 559.9999998 magnetization augmentation part 34.7856824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8727 0.8727 free energy = -0.671224293772E+03 energy without entropy= -0.671224293772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1739113E-03 (-0.8265007E-04) number of electron 559.9999998 magnetization augmentation part 34.7860221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3032 1.1029 1.5036 free energy = -0.671224119861E+03 energy without entropy= -0.671224119861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4555836E-04 (-0.7768936E-04) number of electron 559.9999998 magnetization augmentation part 34.7863876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2214 1.8139 0.9251 0.9251 free energy = -0.671224074302E+03 energy without entropy= -0.671224074302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1006892E-04 (-0.1372218E-04) number of electron 559.9999998 magnetization augmentation part 34.7863489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3223 2.4248 1.0105 1.0105 0.8434 free energy = -0.671224064233E+03 energy without entropy= -0.671224064233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1879773E-05 (-0.3666369E-05) number of electron 559.9999998 magnetization augmentation part 34.7863489 magnetization free energy = -0.671224066113E+03 energy without entropy= -0.671224066113E+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 -39.0979 2 -39.1899 3 -38.4813 4 -38.9440 5 -38.5044 6 -38.7209 7 -38.8097 8 -38.6310 9 -43.0522 10 -42.7719 11 -42.9739 12 -43.5319 13 -43.6565 14 -43.5995 15 -43.3598 16 -43.4296 17 -98.3961 18 -98.4088 19 -98.3497 20 -98.7065 21 -98.9625 22 -98.3190 23 -97.9738 24 -97.7753 25 -97.5844 26 -96.9920 27 -96.8025 28 -97.5348 29 -96.8879 30 -96.6414 31 -97.6273 32 -97.2004 33 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0.00000 282 1.0857 0.00000 283 1.5642 0.00000 284 1.6401 0.00000 285 1.7644 0.00000 286 1.9018 0.00000 287 2.0523 0.00000 288 2.4410 0.00000 289 2.5192 0.00000 290 2.6188 0.00000 291 2.7979 0.00000 292 2.8281 0.00000 293 2.8705 0.00000 294 2.9117 0.00000 295 2.9698 0.00000 296 3.0081 0.00000 297 3.0330 0.00000 298 3.0951 0.00000 299 3.1739 0.00000 300 3.1808 0.00000 301 3.2173 0.00000 302 3.2370 0.00000 303 3.2539 0.00000 304 3.3276 0.00000 305 3.3757 0.00000 306 3.3890 0.00000 307 3.4195 0.00000 308 3.4793 0.00000 309 3.4842 0.00000 310 3.5335 0.00000 311 3.5948 0.00000 312 3.6030 0.00000 313 3.6306 0.00000 314 3.6328 0.00000 315 3.6707 0.00000 316 3.7037 0.00000 317 3.7563 0.00000 318 3.7709 0.00000 319 3.8195 0.00000 320 3.8529 0.00000 321 3.9158 0.00000 322 3.9392 0.00000 323 3.9936 0.00000 324 4.0181 0.00000 325 4.0330 0.00000 326 4.0607 0.00000 327 4.1071 0.00000 328 4.1322 0.00000 329 4.1660 0.00000 330 4.2057 0.00000 331 4.2399 0.00000 332 4.2583 0.00000 333 4.2753 0.00000 334 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5.29580 6.66801 -0.012046 0.002570 -0.005785 0.58781 7.23470 8.81987 -0.003241 0.004639 -0.005813 2.91752 7.17809 22.98682 -0.003462 -0.006490 0.006654 7.31831 11.06386 5.32539 -0.004317 0.001322 -0.005438 7.42847 5.24514 5.94429 -0.006610 0.011038 0.017048 2.27464 15.21170 9.23872 -0.013956 -0.012274 -0.003065 2.85857 1.70303 9.72361 0.002920 0.005952 0.013558 6.92185 11.29403 10.02053 -0.009744 0.001920 0.009021 7.24757 5.68632 8.49297 -0.007732 -0.013319 -0.008414 0.53675 11.16262 6.13890 0.009492 0.007170 0.005521 0.74350 5.13875 6.08378 0.005627 0.009648 0.007687 3.25248 7.38462 2.82216 -0.011653 0.004382 0.000852 4.56249 4.53054 1.01130 -0.007013 0.030500 -0.028773 3.45273 11.90485 1.89394 0.002173 -0.002645 -0.000326 8.58180 4.69071 1.44868 0.003320 0.003449 0.005080 8.58137 9.79281 1.47228 0.015429 -0.001207 -0.001145 1.34832 5.29620 1.89622 0.023726 -0.006272 -0.003373 0.53244 11.66997 1.30538 0.006859 0.020315 0.008364 9.32517 7.00941 1.72106 0.005012 -0.003280 -0.006389 1.36470 9.46678 1.95066 0.004599 -0.018583 -0.014389 4.19363 2.10865 0.58145 -0.022859 -0.034258 -0.060949 3.54083 14.26922 1.91341 -0.006191 -0.015664 0.006898 6.25215 2.99819 1.65578 0.073528 -0.001632 -0.001074 5.68568 13.01085 1.80975 -0.034346 -0.008770 0.023143 9.22962 5.51620 3.63897 0.000359 -0.003953 0.010639 0.00358 10.72023 3.48375 -0.006859 0.012419 -0.003504 4.12803 2.94580 2.86957 -0.025394 -0.004376 0.024354 4.34962 13.04029 3.85269 0.007379 -0.001255 0.008074 8.34307 1.44419 0.18412 -0.006087 0.014005 0.022218 4.82655 14.51280 9.95158 0.002055 -0.004566 -0.006669 0.72238 2.89099 4.28176 -0.002536 0.004665 0.000958 1.07321 13.41105 3.84277 0.012785 0.002237 0.037804 6.88758 6.73643 0.38500 -0.003427 -0.001152 0.000513 5.09239 8.76128 0.56468 0.000356 0.000190 0.008295 1.44507 0.78549 22.85438 -0.009367 0.009130 0.009113 0.99528 14.35412 0.33875 0.021843 -0.001776 -0.002202 7.38525 2.89339 4.15967 0.003301 -0.014893 0.009689 7.68973 13.38931 3.61536 -0.000866 -0.000166 0.001410 5.06071 0.20281 7.95751 -0.007615 -0.007274 -0.020687 9.34952 7.53444 8.36959 0.000815 0.010793 0.003838 0.56079 6.26239 8.90962 0.008649 -0.011178 0.005909 3.72587 7.75778 0.08462 0.002241 -0.003562 -0.001262 3.23261 6.24930 22.99452 0.006524 -0.010297 0.008614 6.65257 10.66165 4.70850 -0.000897 -0.002338 0.000087 6.68062 5.50452 5.36316 -0.003002 0.000163 -0.000687 7.52865 10.37057 6.00880 0.000857 -0.000309 0.003169 7.29405 5.48010 6.92628 0.006608 0.006963 -0.004725 2.45495 14.98427 8.28149 0.004602 0.000293 -0.003469 2.61772 0.72617 9.56890 -0.008392 -0.018017 -0.006115 1.31823 14.97264 9.31448 0.010277 0.004137 0.002720 3.82950 1.76000 9.74143 0.018131 0.001202 -0.003175 7.78115 11.38442 9.52590 0.001030 -0.007528 -0.005143 7.97227 5.09395 8.80087 -0.004076 0.003640 0.001799 6.45055 10.49304 9.64252 0.013286 0.005278 -0.002955 6.40847 5.30748 8.85914 0.008519 0.006798 0.003477 0.26810 10.21525 6.18653 -0.004398 -0.008192 -0.001828 0.86928 6.09825 5.89615 0.000311 -0.001426 0.000346 0.31021 11.49576 7.05406 0.000148 0.003631 -0.011957 1.23300 4.97507 6.92604 -0.001751 -0.002083 0.002179 3.70897 8.16882 3.22874 0.000940 0.015523 0.010772 4.01528 6.77160 2.68083 0.013488 -0.022415 -0.002995 7.67864 1.87875 0.76138 0.012108 -0.002916 -0.002173 7.90422 1.37165 22.32134 -0.001231 0.002995 -0.023037 5.04989 15.22270 9.26469 -0.010582 -0.005255 0.006171 3.83377 14.51788 9.94555 0.006659 0.006818 -0.003509 1.36655 2.58002 4.97295 -0.005264 -0.001840 -0.001477 1.78181 13.62019 4.51558 -0.004120 -0.018158 -0.021587 0.53335 2.07881 3.73657 -0.003815 -0.005764 0.002506 0.72820 14.36030 3.63803 -0.009614 0.002303 -0.012245 6.26397 7.51512 0.40757 0.009116 0.004554 0.000491 5.15228 9.05784 1.51922 0.000753 -0.001517 -0.003719 7.77479 7.08135 0.65088 -0.003414 0.007296 0.002426 5.27331 9.56831 0.04906 -0.003443 -0.002890 0.000215 0.62442 1.24795 0.15104 0.020077 -0.015848 -0.008225 0.04937 14.27007 0.14131 -0.026095 -0.004626 -0.004687 2.22624 1.27224 0.18799 -0.005261 0.001486 -0.008941 1.24313 15.34619 0.19894 0.002651 0.008238 0.008533 7.30623 1.93471 4.40722 -0.003783 0.026195 -0.008708 7.52652 14.31911 3.88841 0.002114 0.004362 -0.000458 6.96158 2.95995 3.26006 -0.007677 -0.002531 0.002901 6.99970 13.18157 2.91599 -0.005567 0.000077 -0.009784 5.84398 0.04242 7.37930 -0.001968 0.001588 0.000083 4.30652 15.99015 7.37668 0.003877 0.005927 0.008381 ----------------------------------------------------------------------------------- total drift: -0.024350 0.000265 -0.010694 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7977722579 eV energy without entropy= -680.7977722579 energy(sigma->0) = -680.79777226 d Force = 0.4133877E-03[-0.165E-03, 0.992E-03] d Energy = 0.4555488E-03-0.422E-04 d Force = 0.7620160E+01[ 0.763E+01, 0.761E+01] d Ewald = 0.7620158E+01 0.183E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4115027E-03 (-0.4283149E-01) number of electron 559.9999997 magnetization augmentation part 34.7862171 magnetization free energy = -0.671223652731E+03 energy without entropy= -0.671223652731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9482484E-03 (-0.1067794E-02) number of electron 559.9999997 magnetization augmentation part 34.7864469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8679 0.8679 free energy = -0.671224600979E+03 energy without entropy= -0.671224600979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4930517E-04 (-0.2349527E-04) number of electron 559.9999997 magnetization augmentation part 34.7864208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2649 1.1100 1.4197 free energy = -0.671224551674E+03 energy without entropy= -0.671224551674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1322741E-04 (-0.2162450E-04) number of electron 559.9999997 magnetization augmentation part 34.7864428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1913 1.7262 0.9239 0.9239 free energy = -0.671224538446E+03 energy without entropy= -0.671224538446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1084765E-05 (-0.3697670E-05) number of electron 559.9999997 magnetization augmentation part 34.7864428 magnetization free energy = -0.671224537362E+03 energy without entropy= -0.671224537362E+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 -39.0988 2 -39.1902 3 -38.4809 4 -38.9462 5 -38.5055 6 -38.7227 7 -38.8114 8 -38.6303 9 -43.0520 10 -42.7754 11 -42.9726 12 -43.5311 13 -43.6567 14 -43.6006 15 -43.3605 16 -43.4283 17 -98.3952 18 -98.4102 19 -98.3492 20 -98.7074 21 -98.9645 22 -98.3197 23 -97.9752 24 -97.7751 25 -97.5841 26 -96.9921 27 -96.8026 28 -97.5352 29 -96.8891 30 -96.6422 31 -97.6289 32 -97.1992 33 -78.2064 34 -78.0798 35 -77.9148 36 -78.1567 37 -78.2771 38 -77.8108 39 -77.7037 40 -78.0403 41 -77.7003 42 -78.4775 43 -78.1447 44 -78.6506 45 -78.0784 46 -78.1482 47 -77.7312 48 -78.1233 49 -79.5746 50 -79.5161 51 -78.9571 52 -78.6447 53 -78.7461 54 -79.2360 55 -78.8222 56 -78.3881 57 -78.7513 58 -79.0030 59 -79.4906 60 -77.7209 61 -77.4538 62 -78.6410 63 -77.5051 64 -78.4248 65 -78.0071 66 -78.6605 67 -78.0960 68 -77.3737 69 -77.4511 70 -77.8942 71 -77.3821 72 -78.5745 73 -78.0300 74 -77.5243 75 -77.3380 76 -77.8597 77 -79.0234 78 -78.7358 79 -79.3793 80 -79.0739 81 -79.4637 82 -77.8351 83 -78.4408 84 -78.6240 85 -78.6720 86 -78.8885 87 -42.5234 88 -43.2598 89 -42.6693 90 -43.1402 91 -42.3760 92 -42.4801 93 -42.2852 94 -41.5373 95 -41.9220 96 -41.9304 97 -42.0794 98 -43.1516 99 -42.0899 100 -42.0265 101 -41.9009 102 -41.7793 103 -42.3683 104 -42.5864 105 -41.8587 106 -42.4961 107 -42.7336 108 -42.9900 109 -41.4924 110 -42.0078 111 -41.9936 112 -42.3898 113 -42.2639 114 -42.6173 115 -41.9723 116 -41.9705 117 -42.2713 118 -42.4185 119 -42.5237 120 -43.2564 121 -41.2236 122 -42.5355 123 -41.5120 124 -40.7920 125 -42.0216 126 -42.2882 127 -41.8459 128 -41.5855 129 -42.4136 130 -42.3669 E-fermi : -3.4848 XC(G=0): -4.1685 alpha+bet : -3.3226 Fermi energy: -3.4847740955 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9151 2.00000 2 -31.8300 2.00000 3 -31.6741 2.00000 4 -31.5469 2.00000 5 -31.4361 2.00000 6 -31.3677 2.00000 7 -31.2456 2.00000 8 -31.2334 2.00000 9 -27.4054 2.00000 10 -27.0904 2.00000 11 -26.8562 2.00000 12 -26.7387 2.00000 13 -26.7032 2.00000 14 -26.6550 2.00000 15 -26.2872 2.00000 16 -26.2012 2.00000 17 -24.3158 2.00000 18 -24.1359 2.00000 19 -24.1068 2.00000 20 -23.9621 2.00000 21 -23.9476 2.00000 22 -23.8713 2.00000 23 -23.7692 2.00000 24 -23.7454 2.00000 25 -23.6308 2.00000 26 -23.5992 2.00000 27 -23.4537 2.00000 28 -23.4532 2.00000 29 -23.4187 2.00000 30 -23.4130 2.00000 31 -23.4054 2.00000 32 -23.3761 2.00000 33 -23.2260 2.00000 34 -23.2044 2.00000 35 -23.1832 2.00000 36 -23.1744 2.00000 37 -23.0823 2.00000 38 -23.0102 2.00000 39 -22.9617 2.00000 40 -22.9209 2.00000 41 -22.8819 2.00000 42 -22.8549 2.00000 43 -22.7270 2.00000 44 -22.6686 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2.00000 143 -9.4154 2.00000 144 -9.3966 2.00000 145 -9.3508 2.00000 146 -9.3172 2.00000 147 -9.2594 2.00000 148 -9.2038 2.00000 149 -9.1636 2.00000 150 -9.1431 2.00000 151 -9.0986 2.00000 152 -9.0616 2.00000 153 -9.0291 2.00000 154 -8.9615 2.00000 155 -8.9266 2.00000 156 -8.7988 2.00000 157 -8.7580 2.00000 158 -8.5747 2.00000 159 -8.5378 2.00000 160 -8.4970 2.00000 161 -8.3336 2.00000 162 -8.2307 2.00000 163 -8.1628 2.00000 164 -8.1393 2.00000 165 -8.1305 2.00000 166 -7.8513 2.00000 167 -7.8141 2.00000 168 -7.7417 2.00000 169 -7.5808 2.00000 170 -7.5168 2.00000 171 -7.4750 2.00000 172 -7.3024 2.00000 173 -7.2200 2.00000 174 -7.1986 2.00000 175 -7.1531 2.00000 176 -7.1353 2.00000 177 -7.0641 2.00000 178 -7.0058 2.00000 179 -6.9895 2.00000 180 -6.9555 2.00000 181 -6.9253 2.00000 182 -6.8983 2.00000 183 -6.8805 2.00000 184 -6.8523 2.00000 185 -6.8246 2.00000 186 -6.8120 2.00000 187 -6.7529 2.00000 188 -6.7069 2.00000 189 -6.6804 2.00000 190 -6.6638 2.00000 191 -6.6305 2.00000 192 -6.6160 2.00000 193 -6.5973 2.00000 194 -6.5514 2.00000 195 -6.5192 2.00000 196 -6.4800 2.00000 197 -6.4475 2.00000 198 -6.4399 2.00000 199 -6.3767 2.00000 200 -6.3537 2.00000 201 -6.3527 2.00000 202 -6.3034 2.00000 203 -6.2777 2.00000 204 -6.2645 2.00000 205 -6.2478 2.00000 206 -6.2232 2.00000 207 -6.2121 2.00000 208 -6.1554 2.00000 209 -6.1465 2.00000 210 -6.1114 2.00000 211 -6.0783 2.00000 212 -6.0526 2.00000 213 -6.0259 2.00000 214 -6.0027 2.00000 215 -5.9715 2.00000 216 -5.9495 2.00000 217 -5.9128 2.00000 218 -5.8710 2.00000 219 -5.7870 2.00000 220 -5.7605 2.00000 221 -5.7326 2.00000 222 -5.7060 2.00000 223 -5.6875 2.00000 224 -5.6761 2.00000 225 -5.6417 2.00000 226 -5.6270 2.00000 227 -5.6105 2.00000 228 -5.5879 2.00000 229 -5.5633 2.00000 230 -5.5231 2.00000 231 -5.4980 2.00000 232 -5.4757 2.00000 233 -5.4287 2.00000 234 -5.3887 2.00000 235 -5.2919 2.00000 236 -5.2568 2.00000 237 -5.2357 2.00000 238 -5.2297 2.00000 239 -5.2089 2.00000 240 -5.1597 2.00000 241 -5.1270 2.00000 242 -5.0694 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----------------------------------------------------------------------------------------------- 0.495E+02 -.963E+01 0.175E+02 0.149E-12 0.323E-12 -.165E-11 -.496E+02 0.963E+01 -.175E+02 -.490E-02 -.309E-02 0.123E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24317 8.22131 3.92668 0.002163 0.003776 0.002660 5.37456 7.90241 6.43773 0.004327 -0.000133 0.000874 5.58716 13.14268 6.01460 0.002678 0.001107 0.001006 5.76392 2.88102 6.70224 0.003946 -0.009815 0.007028 0.04823 0.08380 6.19635 -0.003485 0.008716 -0.000323 3.71104 0.28635 3.61382 -0.001216 0.013259 0.003238 2.87649 4.81114 4.23966 0.005032 -0.003965 -0.003819 2.74074 10.85112 4.46076 -0.009089 -0.007730 0.006696 8.95376 12.21942 4.73712 0.005474 -0.003255 0.006749 8.84203 4.04898 5.11366 -0.000802 -0.022233 0.003809 1.81356 13.13941 1.65573 -0.008186 -0.007617 0.001491 1.79033 2.88990 8.53380 -0.011193 0.000017 -0.008289 1.68913 7.56666 1.55282 0.009337 0.011115 -0.001289 2.22890 8.10665 8.09275 -0.010695 0.006609 -0.005707 6.55669 4.99995 1.36620 -0.017093 0.002688 0.003259 5.77627 12.83942 9.46928 0.014486 0.006561 0.002494 8.51908 13.45719 7.87225 0.003839 0.017041 0.013735 8.77943 2.65858 8.20360 0.003810 -0.014681 -0.016136 4.18552 10.48500 8.15573 0.007704 0.001884 0.003121 3.78921 5.36654 8.08879 0.013168 -0.003879 0.010637 9.52248 5.56428 2.18261 -0.016619 0.012591 0.004665 0.17790 10.41111 2.01264 0.011780 -0.004660 0.025522 4.70375 3.09493 1.51571 -0.025581 0.003687 -0.006895 4.33106 13.04920 2.37146 0.008359 0.014260 -0.025838 2.01806 7.95926 5.72916 0.001544 -0.001982 0.004733 8.30828 8.72810 7.00283 -0.003067 -0.003901 -0.002912 2.79531 14.56541 6.26617 -0.004438 0.001525 -0.009410 2.71954 2.14188 6.38930 -0.001536 0.002958 -0.003276 6.57375 0.07267 5.16914 -0.006644 0.008068 -0.001536 0.48118 0.11014 3.12681 -0.003546 0.015842 0.001859 5.88279 5.99738 3.49863 0.004977 -0.004650 -0.008905 5.35520 9.45672 3.57723 0.003516 -0.004130 -0.002616 4.25191 11.87271 8.73727 -0.013177 0.008619 -0.009991 4.72561 4.64585 8.95864 0.007898 -0.006464 0.012577 8.96051 12.12010 8.35478 0.000463 0.002508 -0.002312 9.47544 3.92749 8.67143 0.011329 0.010847 0.012985 7.05277 13.64030 8.23209 -0.000231 -0.005676 -0.005899 7.49089 2.45022 8.83734 -0.000900 0.006058 -0.004326 9.28481 14.55736 8.45435 0.003533 -0.000914 0.001784 0.19567 1.59009 8.50211 0.001432 0.008691 -0.004092 5.24844 9.63615 8.74200 -0.003452 -0.016730 -0.002486 3.66582 6.81231 8.48421 0.006638 0.017371 0.008224 2.83615 9.90997 8.50373 0.002473 -0.009936 -0.005602 2.40082 4.76876 8.26845 -0.006822 -0.007997 -0.010927 8.59756 13.50954 6.36954 -0.000929 -0.004136 -0.013968 8.62483 2.72366 6.70469 -0.008428 0.002895 0.011535 4.33131 10.56794 6.68642 -0.008394 0.001993 0.010437 4.20182 5.29593 6.66855 -0.010465 -0.000075 -0.008519 0.58802 7.23450 8.82049 -0.002601 0.003595 -0.005880 2.91855 7.17588 22.98762 -0.013665 -0.007915 0.008821 7.31817 11.06425 5.32529 -0.002527 0.002228 -0.004728 7.42854 5.24653 5.94456 -0.004692 0.007240 0.004520 2.27506 15.21132 9.23871 -0.005249 -0.014217 -0.022211 2.85939 1.70246 9.72288 0.004856 -0.005337 0.011820 6.92225 11.29385 10.02037 -0.005751 0.004193 0.010365 7.24763 5.68655 8.49355 -0.006118 -0.015187 -0.008271 0.53663 11.16301 6.13874 0.007251 -0.012927 -0.001828 0.74329 5.13890 6.08418 0.004920 0.005354 0.009153 3.25257 7.38419 2.82281 -0.011314 -0.002146 -0.003048 4.56269 4.53194 1.00984 -0.006066 0.033180 -0.023411 3.45272 11.90458 1.89327 0.004414 -0.003324 -0.001813 8.58187 4.69065 1.44886 -0.001968 -0.002507 0.003984 8.58128 9.79227 1.47253 0.000907 -0.010581 -0.009870 1.34849 5.29570 1.89666 0.010931 -0.004916 -0.000121 0.53244 11.66920 1.30457 0.003343 0.009278 0.013002 9.32525 7.00921 1.72127 0.007014 -0.010866 -0.003102 1.36468 9.46597 1.95069 -0.001241 -0.012757 -0.013455 4.19328 2.11042 0.57860 -0.010714 -0.015778 -0.044010 3.54051 14.26882 1.91446 -0.004873 -0.014567 0.006269 6.25155 2.99910 1.65512 0.067337 -0.001672 0.005109 5.68533 13.01078 1.81020 -0.013354 -0.008575 0.015478 9.22963 5.51620 3.63955 -0.000899 -0.005074 0.002300 0.00338 10.72010 3.48342 -0.005376 0.011845 -0.005344 4.12582 2.94632 2.86700 -0.026727 -0.001938 0.035767 4.34917 13.03857 3.85284 0.009383 -0.001089 0.008172 8.34341 1.44498 0.18365 -0.000151 0.009960 0.013709 4.82720 14.51251 9.95156 -0.001492 0.002998 -0.012643 0.72173 2.89067 4.28220 -0.011778 0.023503 -0.001150 1.07309 13.41109 3.84184 0.001031 0.003306 0.026364 6.88840 6.73709 0.38528 -0.004521 -0.002036 -0.000810 5.09219 8.76124 0.56467 -0.000149 -0.005445 0.000354 1.44505 0.78505 22.85450 -0.007193 0.008789 0.009749 0.99542 14.35374 0.33913 0.011580 -0.003084 -0.004137 7.38413 2.89429 4.16033 0.000156 -0.011508 0.003398 7.68975 13.38979 3.61560 -0.010685 -0.020612 -0.016605 5.06035 0.20248 7.95710 -0.005122 -0.006989 -0.020222 9.34988 7.53427 8.37002 0.000021 0.011491 0.003975 0.56106 6.26211 8.90978 0.008761 -0.010152 0.005911 3.72663 7.75552 0.08515 0.008078 0.002571 -0.000967 3.23364 6.24722 22.99705 0.008867 -0.017809 0.008373 6.65268 10.66181 4.70839 -0.003227 -0.003686 -0.001314 6.67992 5.50441 5.36362 -0.000876 -0.000068 0.002619 7.52856 10.37118 6.00886 0.000736 -0.000930 0.003886 7.29403 5.48015 6.92651 0.003746 0.011352 0.003985 2.45538 14.98394 8.28094 0.001317 0.004095 0.013016 2.61811 0.72525 9.56827 -0.005403 -0.006714 -0.004347 1.31863 14.97272 9.31413 0.005344 0.002966 0.004422 3.83045 1.75904 9.74019 0.012500 0.000862 -0.003291 7.78155 11.38455 9.52569 0.000527 -0.007528 -0.004715 7.97238 5.09428 8.80154 -0.004611 0.004328 0.001771 6.45116 10.49290 9.64232 0.011853 0.002121 -0.004239 6.40860 5.30755 8.85969 0.008303 0.006962 0.003916 0.26729 10.21541 6.18686 0.000247 0.007632 -0.002697 0.86929 6.09832 5.89644 0.001039 0.000113 0.000848 0.31080 11.49617 7.05379 -0.002210 0.007988 -0.004525 1.23290 4.97494 6.92635 -0.002410 -0.000810 0.001254 3.70890 8.16855 3.22890 0.003599 0.019453 0.013347 4.01562 6.77121 2.68159 0.009507 -0.018843 -0.002584 7.67947 1.87938 0.76117 0.005063 0.000695 0.002867 7.90472 1.37376 22.32062 -0.000101 0.003196 -0.020087 5.05043 15.22237 9.26423 -0.011351 -0.010628 0.011654 3.83431 14.51774 9.94530 0.010658 0.005626 -0.002045 1.36570 2.58011 4.97315 0.005951 -0.007522 0.009320 1.78135 13.62043 4.51444 0.005166 -0.016257 -0.013397 0.53277 2.07895 3.73708 -0.006584 -0.018534 -0.006036 0.72748 14.36031 3.63711 -0.007941 -0.000079 -0.011194 6.26456 7.51559 0.40712 0.009678 0.005478 0.001737 5.15209 9.05779 1.51893 0.001711 0.001331 0.004819 7.77548 7.08199 0.65150 -0.002442 0.008982 0.002939 5.27223 9.56826 0.04883 -0.003263 -0.000613 -0.000663 0.62468 1.24778 0.15140 0.019149 -0.015322 -0.008645 0.04933 14.26962 0.14162 -0.016810 -0.003648 -0.003077 2.22656 1.27193 0.18726 -0.005971 0.001703 -0.009408 1.24316 15.34585 0.19922 0.002883 0.007682 0.008721 7.30509 1.93555 4.40740 -0.003882 0.022540 -0.007694 7.52712 14.31943 3.88807 -0.001086 0.020087 0.003761 6.96030 2.96124 3.26070 -0.004903 -0.002944 0.006727 6.99916 13.18166 2.91625 0.005955 0.004827 0.001430 5.84317 0.04247 7.37807 -0.003413 0.001566 0.001031 4.30572 15.99010 7.37679 0.003005 0.005892 0.006871 ----------------------------------------------------------------------------------- total drift: -0.017244 -0.006799 -0.015204 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7982732220 eV energy without entropy= -680.7982732220 energy(sigma->0) = -680.79827322 d Force = 0.4859223E-03[ 0.398E-03, 0.574E-03] d Energy = 0.5009641E-03-0.150E-04 d Force = 0.4647188E+01[ 0.465E+01, 0.464E+01] d Ewald = 0.4647188E+01-0.889E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000501 1 .order -0.000486 -0.000574 -0.000398 (g-gl).g = 0.306E-02 g.g = 0.278E-02 gl.gl = 0.304E-02 g(Force) = 0.278E-02 g(Stress)= 0.000E+00 ortho =-0.376E-03 gamma = 1.00679 trial = 0.23936 opt step = 0.77968 (harmonic = 0.77968) maximal distance =0.00823013 next E = -680.798707 (d E = -0.00093) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4265192E-02 (-0.2174203E+00) number of electron 559.9999995 magnetization augmentation part 34.7864309 magnetization free energy = -0.671220273255E+03 energy without entropy= -0.671220273255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4797621E-02 (-0.5414073E-02) number of electron 559.9999995 magnetization augmentation part 34.7871316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8625 0.8625 free energy = -0.671225070875E+03 energy without entropy= -0.671225070875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2574501E-03 (-0.1213322E-03) number of electron 559.9999995 magnetization augmentation part 34.7869137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2531 1.1324 1.3738 free energy = -0.671224813425E+03 energy without entropy= -0.671224813425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8358352E-04 (-0.1123885E-03) number of electron 559.9999995 magnetization augmentation part 34.7868603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1861 1.7104 0.9240 0.9240 free energy = -0.671224729842E+03 energy without entropy= -0.671224729842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1081431E-04 (-0.1913741E-04) number of electron 559.9999995 magnetization augmentation part 34.7869273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2992 2.3295 0.9992 0.9992 0.8690 free energy = -0.671224719027E+03 energy without entropy= -0.671224719027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3125184E-05 (-0.6006618E-05) number of electron 559.9999995 magnetization augmentation part 34.7869273 magnetization free energy = -0.671224722153E+03 energy without entropy= -0.671224722153E+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 -39.1011 2 -39.1903 3 -38.4792 4 -38.9518 5 -38.5085 6 -38.7274 7 -38.8156 8 -38.6276 9 -43.0511 10 -42.7841 11 -42.9689 12 -43.5289 13 -43.6568 14 -43.6028 15 -43.3626 16 -43.4252 17 -98.3936 18 -98.4134 19 -98.3478 20 -98.7088 21 -98.9688 22 -98.3211 23 -97.9767 24 -97.7748 25 -97.5830 26 -96.9920 27 -96.8026 28 -97.5360 29 -96.8920 30 -96.6438 31 -97.6327 32 -97.1965 33 -78.2050 34 -78.0857 35 -77.9075 36 -78.1564 37 -78.2747 38 -77.8100 39 -77.7137 40 -78.0402 41 -77.7017 42 -78.4805 43 -78.1445 44 -78.6479 45 -78.0711 46 -78.1625 47 -77.7262 48 -78.1231 49 -79.5757 50 -79.5104 51 -78.9571 52 -78.6518 53 -78.7502 54 -79.2302 55 -78.8222 56 -78.3897 57 -78.7493 58 -79.0043 59 -79.4893 60 -77.7240 61 -77.4500 62 -78.6509 63 -77.5126 64 -78.4249 65 -78.0041 66 -78.6610 67 -78.0975 68 -77.3626 69 -77.4490 70 -77.8974 71 -77.3903 72 -78.5795 73 -78.0289 74 -77.5344 75 -77.3351 76 -77.8623 77 -79.0221 78 -78.7457 79 -79.3801 80 -79.0743 81 -79.4619 82 -77.8348 83 -78.4399 84 -78.6355 85 -78.6730 86 -78.8900 87 -42.5257 88 -43.2590 89 -42.6731 90 -43.1326 91 -42.3768 92 -42.4851 93 -42.2866 94 -41.5505 95 -41.9127 96 -41.9174 97 -42.0869 98 -43.1450 99 -42.0873 100 -42.0285 101 -41.9037 102 -41.7814 103 -42.3544 104 -42.5875 105 -41.8631 106 -42.4965 107 -42.7363 108 -42.9849 109 -41.5028 110 -42.0079 111 -41.9877 112 -42.3867 113 -42.2827 114 -42.6261 115 -41.9913 116 -41.9666 117 -42.2723 118 -42.4233 119 -42.5235 120 -43.2562 121 -41.2243 122 -42.5294 123 -41.5097 124 -40.7909 125 -42.0322 126 -42.3004 127 -41.8547 128 -41.5780 129 -42.4128 130 -42.3697 E-fermi : -3.4875 XC(G=0): -4.1712 alpha+bet : -3.3226 Fermi energy: -3.4874788440 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9152 2.00000 2 -31.8322 2.00000 3 -31.6798 2.00000 4 -31.5510 2.00000 5 -31.4406 2.00000 6 -31.3651 2.00000 7 -31.2487 2.00000 8 -31.2316 2.00000 9 -27.4057 2.00000 10 -27.0943 2.00000 11 -26.8597 2.00000 12 -26.7376 2.00000 13 -26.7018 2.00000 14 -26.6553 2.00000 15 -26.2856 2.00000 16 -26.2044 2.00000 17 -24.3148 2.00000 18 -24.1369 2.00000 19 -24.1059 2.00000 20 -23.9616 2.00000 21 -23.9427 2.00000 22 -23.8742 2.00000 23 -23.7640 2.00000 24 -23.7467 2.00000 25 -23.6309 2.00000 26 -23.6001 2.00000 27 -23.4602 2.00000 28 -23.4536 2.00000 29 -23.4278 2.00000 30 -23.4157 2.00000 31 -23.4104 2.00000 32 -23.3758 2.00000 33 -23.2274 2.00000 34 -23.2148 2.00000 35 -23.1871 2.00000 36 -23.1734 2.00000 37 -23.0797 2.00000 38 -23.0179 2.00000 39 -22.9604 2.00000 40 -22.9179 2.00000 41 -22.8845 2.00000 42 -22.8541 2.00000 43 -22.7306 2.00000 44 -22.6677 2.00000 45 -22.5973 2.00000 46 -22.5899 2.00000 47 -22.5875 2.00000 48 -22.5694 2.00000 49 -22.5106 2.00000 50 -22.5018 2.00000 51 -22.4842 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-.543E-02 -.155E-02 0.226E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24398 8.22037 3.92833 0.002133 0.004776 0.002400 5.37547 7.90207 6.43777 0.003337 0.000401 0.001203 5.58644 13.14312 6.01447 0.003218 0.000217 0.002104 5.76422 2.88189 6.70440 0.002358 -0.011994 0.008772 0.04634 0.08498 6.19623 0.000205 0.006564 -0.001364 3.70927 0.28793 3.61146 -0.001846 0.013108 0.003485 2.87630 4.81117 4.24049 0.003492 -0.003355 -0.001325 2.74004 10.84907 4.45956 -0.009316 -0.008221 0.008057 8.95353 12.21986 4.73658 0.007109 -0.004726 0.010239 8.84075 4.04948 5.11436 0.004308 -0.015595 0.004660 1.81282 13.13753 1.65621 -0.002556 -0.005748 0.001519 1.79086 2.88944 8.53414 -0.007462 0.000057 -0.006432 1.68956 7.56559 1.55322 0.015702 0.003503 -0.004030 2.22954 8.10622 8.09415 -0.013278 0.012795 -0.009657 6.55745 5.00139 1.36532 -0.024222 0.002881 0.000568 5.77734 12.83876 9.46917 0.012448 0.007410 0.002113 8.51965 13.45879 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0.005092 0.003052 ----------------------------------------------------------------------------------- total drift: -0.023389 -0.005846 -0.006466 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7985222146 eV energy without entropy= -680.7985222146 energy(sigma->0) = -680.79852221 d Force = 0.1820625E-03[-0.534E-03, 0.898E-03] d Energy = 0.2489926E-03-0.669E-04 d Force = 0.1051331E+02[ 0.105E+02, 0.105E+02] d Ewald = 0.1051331E+02-0.496E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5294016E-03 (-0.3013471E-01) number of electron 559.9999995 magnetization augmentation part 34.7869413 magnetization free energy = -0.671224189626E+03 energy without entropy= -0.671224189626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6587442E-03 (-0.7477284E-03) number of electron 559.9999995 magnetization augmentation part 34.7868042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8565 0.8565 free energy = -0.671224848370E+03 energy without entropy= -0.671224848370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3005006E-04 (-0.1762001E-04) number of electron 559.9999995 magnetization augmentation part 34.7867336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2281 1.2281 1.2281 free energy = -0.671224818320E+03 energy without entropy= -0.671224818320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4377456E-05 (-0.1547482E-04) number of electron 559.9999995 magnetization augmentation part 34.7866775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1695 1.6708 0.9188 0.9188 free energy = -0.671224813942E+03 energy without entropy= -0.671224813942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7592316E-06 (-0.2450145E-05) number of electron 559.9999995 magnetization augmentation part 34.7866775 magnetization free energy = -0.671224814702E+03 energy without entropy= -0.671224814702E+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 -39.1007 2 -39.1903 3 -38.4800 4 -38.9516 5 -38.5084 6 -38.7273 7 -38.8153 8 -38.6281 9 -43.0515 10 -42.7829 11 -42.9702 12 -43.5299 13 -43.6565 14 -43.6023 15 -43.3624 16 -43.4261 17 -98.3943 18 -98.4131 19 -98.3483 20 -98.7090 21 -98.9679 22 -98.3206 23 -97.9764 24 -97.7754 25 -97.5835 26 -96.9921 27 -96.8031 28 -97.5370 29 -96.8923 30 -96.6444 31 -97.6320 32 -97.1975 33 -78.2054 34 -78.0843 35 -77.9100 36 -78.1574 37 -78.2756 38 -77.8111 39 -77.7103 40 -78.0410 41 -77.7014 42 -78.4799 43 -78.1443 44 -78.6494 45 -78.0741 46 -78.1581 47 -77.7280 48 -78.1238 49 -79.5756 50 -79.5108 51 -78.9572 52 -78.6501 53 -78.7489 54 -79.2320 55 -78.8220 56 -78.3898 57 -78.7499 58 -79.0045 59 -79.4897 60 -77.7242 61 -77.4520 62 -78.6481 63 -77.5103 64 -78.4256 65 -78.0052 66 -78.6613 67 -78.0972 68 -77.3673 69 -77.4500 70 -77.8964 71 -77.3875 72 -78.5788 73 -78.0292 74 -77.5304 75 -77.3367 76 -77.8617 77 -79.0227 78 -78.7437 79 -79.3804 80 -79.0741 81 -79.4621 82 -77.8349 83 -78.4404 84 -78.6333 85 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------------------------------------------------------------------------------------- Total -5.37363 -2.75021 -2.78114 -2.19020 0.10619 0.02797 in kB -2.42812 -1.24270 -1.25668 -0.98966 0.04798 0.01264 external pressure = -1.64 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.667E+02 -.316E+02 0.230E+03 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-.116E+02 0.934E+02 -.385E+02 0.124E+01 -.770E+01 -.229E+01 0.845E-04 -.189E-03 0.253E-04 0.199E+02 0.162E+02 0.110E+03 -.231E+02 -.156E+02 -.117E+03 0.322E+01 -.582E+00 0.680E+01 -.180E-03 0.146E-03 -.301E-03 0.256E+02 0.177E+01 0.130E+03 -.306E+02 -.335E+01 -.135E+03 0.495E+01 0.161E+01 0.512E+01 0.723E-05 -.324E-04 0.777E-04 -.579E+02 0.964E+01 -.352E+02 0.643E+02 -.109E+02 0.306E+02 -.639E+01 0.122E+01 0.456E+01 -.249E-03 -.176E-03 0.113E-03 0.539E+02 0.157E+02 -.262E+02 -.600E+02 -.177E+02 0.216E+02 0.613E+01 0.204E+01 0.454E+01 0.782E-04 -.564E-04 0.151E-03 ----------------------------------------------------------------------------------------------- 0.494E+02 -.970E+01 0.174E+02 -.568E-13 -.583E-12 0.473E-12 -.494E+02 0.970E+01 -.174E+02 0.310E-02 0.169E-02 0.173E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24368 8.22072 3.92772 0.002563 0.004620 0.002410 5.37513 7.90219 6.43775 0.004241 0.000329 0.001100 5.58671 13.14296 6.01452 0.003021 0.000719 0.001785 5.76411 2.88156 6.70360 0.003039 -0.011332 0.008523 0.04704 0.08454 6.19628 -0.001330 0.007233 -0.001071 3.70993 0.28734 3.61234 -0.001577 0.012913 0.003415 2.87637 4.81116 4.24018 0.004012 -0.003730 -0.001916 2.74030 10.84983 4.46001 -0.009561 -0.008322 0.007169 8.95362 12.21969 4.73678 0.006441 -0.004508 0.009339 8.84122 4.04929 5.11410 0.002570 -0.017492 0.004670 1.81310 13.13823 1.65603 -0.004597 -0.006655 0.001243 1.79066 2.88961 8.53402 -0.008849 0.000134 -0.006523 1.68940 7.56599 1.55307 0.013801 0.006658 -0.003474 2.22930 8.10638 8.09363 -0.012402 0.010621 -0.008371 6.55716 5.00086 1.36565 -0.022070 0.002961 0.001096 5.77694 12.83901 9.46921 0.013044 0.007080 0.002294 8.51944 13.45820 7.87247 -0.014881 -0.029143 -0.017551 8.77972 2.65901 8.20373 0.005541 -0.017078 0.030158 4.18612 10.48476 8.15566 0.013589 0.011620 -0.009397 3.78978 5.36645 8.08951 -0.006607 -0.005792 -0.000716 9.52233 5.56373 2.18310 0.011010 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-0.018247 0.72646 14.36031 3.63581 -0.005510 -0.004417 -0.009746 6.26540 7.51624 0.40648 0.010180 0.007127 0.003440 5.15181 9.05773 1.51851 0.003145 0.005077 0.016209 7.77645 7.08291 0.65238 -0.001080 0.011193 0.003547 5.27070 9.56819 0.04850 -0.003427 0.002109 -0.002021 0.62504 1.24753 0.15191 0.018314 -0.014728 -0.009498 0.04928 14.26898 0.14207 -0.003408 -0.002435 -0.000807 2.22701 1.27150 0.18623 -0.007112 0.001659 -0.010729 1.24319 15.34536 0.19962 0.003291 0.006910 0.008742 7.30347 1.93673 4.40766 -0.004151 0.017291 -0.006428 7.52797 14.31989 3.88759 -0.005499 0.042379 0.009754 6.95850 2.96307 3.26160 -0.001018 -0.003454 0.011804 6.99839 13.18178 2.91663 0.022131 0.011655 0.017230 5.84202 0.04254 7.37632 -0.005563 0.001166 0.002162 4.30459 15.99002 7.37695 0.000950 0.005253 0.004466 ----------------------------------------------------------------------------------- total drift: -0.015541 -0.006415 -0.010725 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7985912837 eV energy without entropy= -680.7985912837 energy(sigma->0) = -680.79859128 d Force = 0.8439131E-04[-0.303E-04, 0.199E-03] d Energy = 0.6906915E-04 0.153E-04 d Force =-0.3923595E+01[-0.392E+01,-0.393E+01] d Ewald =-0.3923595E+01 0.164E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3991827E-03 (-0.5026474E-01) number of electron 559.9999995 magnetization augmentation part 34.7855571 magnetization free energy = -0.671224414760E+03 energy without entropy= -0.671224414760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1124520E-02 (-0.1278548E-02) number of electron 559.9999995 magnetization augmentation part 34.7862647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8257 0.8257 free energy = -0.671225539280E+03 energy without entropy= -0.671225539280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5724900E-04 (-0.2987431E-04) number of electron 559.9999995 magnetization augmentation part 34.7860317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2628 1.2628 1.2628 free energy = -0.671225482031E+03 energy without entropy= -0.671225482031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1735330E-04 (-0.2831873E-04) number of electron 559.9999995 magnetization augmentation part 34.7858168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 1.6766 1.0443 0.8462 free energy = -0.671225464678E+03 energy without entropy= -0.671225464678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2774701E-05 (-0.4761436E-05) number of electron 559.9999995 magnetization augmentation part 34.7858168 magnetization free energy = -0.671225461903E+03 energy without entropy= -0.671225461903E+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 -39.1011 2 -39.1901 3 -38.4796 4 -38.9522 5 -38.5088 6 -38.7280 7 -38.8142 8 -38.6285 9 -43.0527 10 -42.7826 11 -42.9707 12 -43.5303 13 -43.6562 14 -43.6010 15 -43.3596 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0.175E+01 0.130E+03 -.307E+02 -.333E+01 -.135E+03 0.496E+01 0.162E+01 0.513E+01 0.168E-03 0.216E-03 0.961E-04 -.578E+02 0.961E+01 -.351E+02 0.642E+02 -.108E+02 0.305E+02 -.639E+01 0.122E+01 0.457E+01 0.397E-03 0.977E-04 -.153E-04 0.539E+02 0.157E+02 -.262E+02 -.601E+02 -.177E+02 0.216E+02 0.614E+01 0.204E+01 0.454E+01 -.148E-03 0.230E-04 -.585E-04 ----------------------------------------------------------------------------------------------- 0.493E+02 -.986E+01 0.171E+02 -.881E-12 -.238E-12 -.506E-11 -.493E+02 0.986E+01 -.172E+02 0.300E-03 -.336E-02 0.528E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24409 8.22033 3.92853 0.001694 0.004525 0.001277 5.37561 7.90203 6.43778 0.003030 -0.000439 0.001557 5.58640 13.14317 6.01448 0.002258 0.000909 0.001409 5.76428 2.88185 6.70471 0.002724 -0.011470 0.008444 0.04613 0.08518 6.19621 0.000020 0.006688 -0.001308 3.70908 0.28823 3.61126 -0.001130 0.013816 0.004562 2.87632 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9.56816 0.04824 -0.003332 0.001640 -0.001723 0.62552 1.24718 0.15220 0.003748 -0.005591 -0.004637 0.04921 14.26847 0.14240 0.006064 -0.000933 0.000696 2.22727 1.27119 0.18534 -0.005261 0.004064 -0.009235 1.24326 15.34507 0.20002 0.002263 0.003256 0.008799 7.30220 1.93781 4.40779 -0.004358 0.004115 -0.003181 7.52855 14.32069 3.88734 -0.002150 0.014696 0.001156 6.95712 2.96441 3.26242 -0.001295 -0.003116 0.008135 6.99804 13.18200 2.91710 0.011537 0.008784 0.006108 5.84109 0.04260 7.37502 -0.002043 -0.000052 -0.001635 4.30375 15.99002 7.37712 -0.005394 0.002750 -0.002776 ----------------------------------------------------------------------------------- total drift: -0.020160 -0.008965 -0.014581 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7993076772 eV energy without entropy= -680.7993076772 energy(sigma->0) = -680.79930768 d Force = 0.7213941E-03[ 0.569E-03, 0.874E-03] d Energy = 0.7163935E-03 0.500E-05 d Force = 0.5368123E+01[ 0.537E+01, 0.537E+01] d Ewald = 0.5368124E+01-0.979E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000716 1 .order -0.000721 -0.000874 -0.000569 (g-gl).g = 0.314E-02 g.g = 0.370E-02 gl.gl = 0.278E-02 g(Force) = 0.370E-02 g(Stress)= 0.000E+00 ortho = 0.150E-03 gamma = 1.13235 trial = 0.22601 opt step = 0.64870 (harmonic = 0.64870) maximal distance =0.00799957 next E = -680.799845 (d E = -0.00125) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3326364E-02 (-0.1751412E+00) number of electron 559.9999994 magnetization augmentation part 34.7838436 magnetization free energy = -0.671222138314E+03 energy without entropy= -0.671222138314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3954006E-02 (-0.4496629E-02) number of electron 559.9999993 magnetization augmentation part 34.7852738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8224 0.8224 free energy = -0.671226092320E+03 energy without entropy= -0.671226092320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1982202E-03 (-0.1047946E-03) number of electron 559.9999993 magnetization augmentation part 34.7847302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 1.2627 1.2627 free energy = -0.671225894100E+03 energy without entropy= -0.671225894100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6020789E-04 (-0.1023170E-03) number of electron 559.9999993 magnetization augmentation part 34.7842637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1885 1.6677 1.0304 0.8672 free energy = -0.671225833892E+03 energy without entropy= -0.671225833892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1265210E-04 (-0.1743910E-04) number of electron 559.9999993 magnetization augmentation part 34.7844374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3449 2.5539 0.9809 0.9809 0.8641 free energy = -0.671225821240E+03 energy without entropy= -0.671225821240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3560112E-05 (-0.4909048E-05) number of electron 559.9999993 magnetization augmentation part 34.7844374 magnetization free energy = -0.671225824800E+03 energy without entropy= -0.671225824800E+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 -39.1017 2 -39.1892 3 -38.4787 4 -38.9548 5 -38.5104 6 -38.7314 7 -38.8121 8 -38.6287 9 -43.0556 10 -42.7830 11 -42.9715 12 -43.5310 13 -43.6545 14 -43.5982 15 -43.3531 16 -43.4299 17 -98.3968 18 -98.4177 19 -98.3469 20 -98.7101 21 -98.9631 22 -98.3227 23 -97.9851 24 -97.7736 25 -97.5804 26 -96.9914 27 -96.7983 28 -97.5386 29 -96.8940 30 -96.6483 31 -97.6303 32 -97.1958 33 -78.2086 34 -78.0883 35 -77.9132 36 -78.1538 37 -78.2805 38 -77.8159 39 -77.7104 40 -78.0513 41 -77.7033 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0.003827 -0.036617 -0.015021 6.95455 2.96693 3.26394 -0.002126 -0.002264 0.001509 6.99740 13.18241 2.91799 -0.008944 0.003153 -0.015159 5.83935 0.04272 7.37260 0.004769 -0.003177 -0.009803 4.30218 15.99001 7.37744 -0.018039 -0.002290 -0.016751 ----------------------------------------------------------------------------------- total drift: -0.021704 -0.001237 -0.024705 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7997958855 eV energy without entropy= -680.7997958855 energy(sigma->0) = -680.79979589 d Force = 0.4221878E-03[-0.220E-03, 0.106E-02] d Energy = 0.4882083E-03-0.660E-04 d Force = 0.1005641E+02[ 0.101E+02, 0.100E+02] d Ewald = 0.1005641E+02-0.807E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1063353E-02 (-0.7941810E-01) number of electron 559.9999993 magnetization augmentation part 34.7836724 magnetization free energy = -0.671224757887E+03 energy without entropy= -0.671224757887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1795251E-02 (-0.2030078E-02) number of electron 559.9999993 magnetization augmentation part 34.7842377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8316 0.8316 free energy = -0.671226553138E+03 energy without entropy= -0.671226553138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.8657943E-04 (-0.4603618E-04) number of electron 559.9999993 magnetization augmentation part 34.7840890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2374 1.2374 1.2374 free energy = -0.671226466559E+03 energy without entropy= -0.671226466559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2645989E-04 (-0.4207672E-04) number of electron 559.9999993 magnetization augmentation part 34.7839594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1727 1.6338 0.9681 0.9162 free energy = -0.671226440099E+03 energy without entropy= -0.671226440099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2921886E-05 (-0.6907796E-05) number of electron 559.9999993 magnetization augmentation part 34.7839594 magnetization free energy = -0.671226437177E+03 energy without entropy= -0.671226437177E+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 -39.1023 2 -39.1897 3 -38.4795 4 -38.9560 5 -38.5108 6 -38.7334 7 -38.8127 8 -38.6293 9 -43.0567 10 -42.7816 11 -42.9707 12 -43.5340 13 -43.6532 14 -43.5983 15 -43.3508 16 -43.4311 17 -98.3972 18 -98.4202 19 -98.3472 20 -98.7112 21 -98.9601 22 -98.3227 23 -97.9863 24 -97.7738 25 -97.5806 26 -96.9921 27 -96.7985 28 -97.5403 29 -96.8952 30 -96.6490 31 -97.6296 32 -97.1960 33 -78.2095 34 -78.0865 35 -77.9136 36 -78.1590 37 -78.2805 38 -77.8194 39 -77.7079 40 -78.0544 41 -77.7037 42 -78.4781 43 -78.1359 44 -78.6521 45 -78.0785 46 -78.1630 47 -77.7265 48 -78.1244 49 -79.5758 50 -79.4959 51 -78.9590 52 -78.6513 53 -78.7562 54 -79.2305 55 -78.8298 56 -78.3964 57 -78.7541 58 -79.0003 59 -79.4810 60 -77.7325 61 -77.4519 62 -78.6332 63 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-.543E-02 0.263E-02 0.133E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24538 8.21916 3.93104 0.000434 0.002698 -0.000487 5.37713 7.90152 6.43789 0.001937 -0.001433 0.001541 5.58546 13.14385 6.01436 -0.000057 0.001595 0.001268 5.76484 2.88261 6.70828 0.002142 -0.011750 0.007939 0.04332 0.08723 6.19597 0.001340 0.004949 -0.002603 3.70641 0.29115 3.60800 -0.000209 0.012699 0.007819 2.87617 4.81103 4.24172 -0.001253 -0.003482 0.002005 2.73846 10.84537 4.45810 -0.003879 -0.008495 0.009572 8.95349 12.22030 4.73626 0.002547 -0.003413 0.004610 8.83890 4.04943 5.11574 0.004475 0.001114 0.005800 1.81145 13.13425 1.65701 0.000182 0.001946 -0.004389 1.79131 2.88874 8.53435 0.008493 -0.002267 -0.000792 1.69108 7.56409 1.55362 0.015723 -0.011037 -0.005614 2.22984 8.10619 8.09583 -0.011384 0.011489 -0.011584 6.55745 5.00377 1.36403 -0.010477 -0.002084 0.002729 5.77961 12.83812 9.46912 -0.002965 0.003665 -0.000612 8.51997 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7.37744 -0.009822 0.000386 -0.012714 ----------------------------------------------------------------------------------- total drift: -0.016515 -0.003837 -0.029844 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8003849988 eV energy without entropy= -680.8003849988 energy(sigma->0) = -680.80038500 d Force = 0.5492437E-03[ 0.432E-03, 0.666E-03] d Energy = 0.5891133E-03-0.399E-04 d Force = 0.6243270E+01[ 0.625E+01, 0.624E+01] d Ewald = 0.6243273E+01-0.302E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000589 1 .order -0.000549 -0.000666 -0.000432 (g-gl).g = 0.402E-02 g.g = 0.317E-02 gl.gl = 0.370E-02 g(Force) = 0.317E-02 g(Stress)= 0.000E+00 ortho =-0.521E-03 gamma = 1.08797 trial = 0.25619 opt step = 0.73013 (harmonic = 0.73013) maximal distance =0.01006696 next E = -680.800745 (d E = -0.00095) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5469974E-02 (-0.2703984E+00) number of electron 559.9999994 magnetization augmentation part 34.7825659 magnetization free energy = -0.671220970125E+03 energy without entropy= -0.671220970125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6086460E-02 (-0.6891920E-02) number of electron 559.9999994 magnetization augmentation part 34.7837563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8252 0.8252 free energy = -0.671227056585E+03 energy without entropy= -0.671227056585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2987986E-03 (-0.1581441E-03) number of electron 559.9999994 magnetization augmentation part 34.7833304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2340 1.2340 1.2340 free energy = -0.671226757786E+03 energy without entropy= -0.671226757786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1011888E-03 (-0.1460327E-03) number of electron 559.9999994 magnetization augmentation part 34.7830200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 1.6169 0.9820 0.9123 free energy = -0.671226656598E+03 energy without entropy= -0.671226656598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1451784E-04 (-0.2416290E-04) number of electron 559.9999994 magnetization augmentation part 34.7831102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3246 2.4580 0.9890 0.9890 0.8624 free energy = -0.671226642080E+03 energy without entropy= -0.671226642080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6187918E-05 (-0.7224569E-05) number of electron 559.9999994 magnetization augmentation part 34.7831102 magnetization free energy = -0.671226648268E+03 energy without entropy= -0.671226648268E+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 -39.1038 2 -39.1912 3 -38.4817 4 -38.9586 5 -38.5114 6 -38.7375 7 -38.8148 8 -38.6309 9 -43.0591 10 -42.7788 11 -42.9687 12 -43.5409 13 -43.6508 14 -43.5993 15 -43.3458 16 -43.4336 17 -98.3983 18 -98.4255 19 -98.3485 20 -98.7144 21 -98.9546 22 -98.3234 23 -97.9891 24 -97.7738 25 -97.5816 26 -96.9941 27 -96.7988 28 -97.5440 29 -96.8975 30 -96.6498 31 -97.6286 32 -97.1971 33 -78.2111 34 -78.0858 35 -77.9128 36 -78.1713 37 -78.2799 38 -77.8255 39 -77.7047 40 -78.0601 41 -77.7059 42 -78.4800 43 -78.1364 44 -78.6578 45 -78.0870 46 -78.1588 47 -77.7264 48 -78.1272 49 -79.5787 50 -79.4862 51 -78.9615 52 -78.6496 53 -78.7586 54 -79.2304 55 -78.8339 56 -78.4031 57 -78.7572 58 -78.9995 59 -79.4794 60 -77.7385 61 -77.4534 62 -78.6252 63 -77.5111 64 -78.4174 65 -78.0060 66 -78.6552 67 -78.1027 68 -77.3821 69 -77.4531 70 -77.8843 71 -77.3757 72 -78.5664 73 -78.0328 74 -77.5427 75 -77.3381 76 -77.8558 77 -79.0376 78 -78.7396 79 -79.3874 80 -79.0641 81 -79.4524 82 -77.8401 83 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0.001486 5.58477 13.14436 6.01429 -0.000214 0.001860 0.002699 5.76527 2.88299 6.71101 0.003031 -0.012031 0.008141 0.04127 0.08880 6.19576 0.002490 0.003390 -0.002539 3.70443 0.29347 3.60570 -0.002047 0.010730 0.007385 2.87606 4.81090 4.24258 -0.004168 -0.004067 0.003666 2.73735 10.84275 4.45719 -0.003227 -0.009230 0.009669 8.95348 12.22058 4.73610 0.000926 -0.002715 -0.002569 8.83767 4.04943 5.11675 0.005315 0.011704 0.005108 1.81052 13.13201 1.65753 0.002540 0.010161 -0.010606 1.79170 2.88827 8.53450 0.020979 -0.008264 0.002353 1.69229 7.56289 1.55381 0.013018 -0.014996 -0.004243 2.22994 8.10632 8.09687 -0.009812 0.006189 -0.012477 6.55737 5.00536 1.36318 -0.001130 -0.001197 0.001523 5.78111 12.83772 9.46908 -0.010336 0.000570 -0.003661 8.52038 13.46088 7.87129 0.022028 0.028356 0.052231 8.78176 2.66123 8.20773 -0.006707 0.004241 -0.059136 4.18902 10.48398 8.15470 -0.026181 -0.016054 -0.005378 3.79160 5.36604 8.09243 0.043027 0.002701 0.018410 9.52311 5.56252 2.18574 -0.045568 -0.018470 -0.001650 0.17702 10.40573 2.01131 0.039391 0.029534 0.033461 4.69745 3.10466 1.50095 0.027086 -0.035649 -0.031022 4.32885 13.04479 2.37354 0.036817 -0.001223 -0.048717 2.01618 7.95763 5.73307 0.002017 -0.002610 0.002719 8.31101 8.73514 7.00888 -0.002897 -0.005716 -0.003344 2.78930 14.56754 6.25952 -0.000562 0.001133 -0.011095 2.72122 2.14405 6.38685 -0.010580 0.003792 -0.004984 6.56688 0.07726 5.16734 -0.005439 0.010056 -0.000067 0.46582 0.10998 3.12770 0.000201 0.023792 -0.001301 5.88188 5.99281 3.49791 0.000731 -0.003860 -0.004325 5.35746 9.45282 3.57754 0.005347 -0.001662 -0.002591 4.25424 11.87414 8.73206 0.018702 -0.019256 0.009442 4.72960 4.64539 8.96302 -0.039926 0.029841 -0.025256 8.96502 12.12643 8.35753 0.006928 -0.015104 -0.017896 9.48219 3.92777 8.67444 -0.001187 0.017938 0.012937 7.05375 13.64021 8.23136 0.005315 0.011911 -0.005055 7.49457 2.45573 8.84401 -0.016250 -0.005335 0.016347 9.28529 14.56360 8.45238 -0.033071 -0.033471 -0.030756 0.19683 1.59094 8.50211 0.000875 -0.006523 -0.007321 5.25228 9.63385 8.73966 -0.008422 0.030641 0.001964 3.66770 6.81284 8.48614 0.009161 -0.020326 0.016556 2.84062 9.90808 8.50478 -0.011542 0.001436 0.020530 2.40386 4.76696 8.27136 0.006422 0.000685 -0.003918 8.59590 13.51010 6.36866 0.016423 0.008290 -0.018219 8.62094 2.72854 6.70857 0.008255 -0.008634 0.043306 4.32921 10.56404 6.68535 0.020821 0.010372 -0.017546 4.20426 5.29629 6.67178 -0.005306 -0.011326 0.003214 0.58968 7.23235 8.82495 0.001524 0.014733 -0.011165 2.92532 7.15677 22.99541 0.041101 -0.013004 0.010946 7.31713 11.06744 5.32433 -0.006958 -0.010185 -0.005723 7.42941 5.25791 5.94551 0.004625 -0.000489 0.025763 2.27903 15.20700 9.23517 -0.012447 0.012199 0.045838 2.86683 1.69555 9.71778 -0.013949 0.023547 0.003401 6.92614 11.29311 10.01990 -0.003861 -0.019531 -0.006684 7.24809 5.68716 8.49709 0.000277 -0.003207 -0.015066 0.53629 11.16350 6.13680 0.011430 0.034394 0.011786 0.74173 5.13995 6.08799 -0.002329 -0.004427 -0.002091 3.25353 7.38012 2.82775 0.008968 0.027589 0.008727 4.56391 4.54523 0.99693 -0.006149 -0.033891 0.019012 3.45316 11.90186 1.88728 -0.007242 -0.011126 0.005064 8.58198 4.68953 1.45128 0.002519 0.003572 0.016371 8.58083 9.78652 1.47333 -0.035897 -0.030418 -0.028015 1.34837 5.29172 1.90090 0.030547 -0.005937 -0.001989 0.53251 11.66223 1.30034 -0.001433 -0.000383 0.012625 9.32691 7.00636 1.72309 0.017838 0.018439 -0.000601 1.36361 9.45951 1.95005 -0.012189 0.025742 0.008780 4.19120 2.12507 0.55338 0.038692 0.044867 0.044298 3.53704 14.26564 1.92291 -0.003697 -0.005113 -0.000320 6.24932 3.00634 1.65102 -0.110716 -0.001791 0.011508 5.68418 13.00972 1.81389 -0.025781 0.005825 0.009648 9.22951 5.51547 3.64281 -0.001724 -0.001629 -0.010935 0.00176 10.72037 3.48105 0.009285 -0.009093 -0.007277 4.10657 2.95094 2.84823 0.039114 0.015040 -0.059565 4.34657 13.02486 3.85402 -0.001291 0.001793 0.039733 8.34684 1.45163 0.17862 -0.012415 0.030897 0.063781 4.83192 14.51099 9.94960 0.007411 -0.025727 0.020043 0.71443 2.89119 4.28554 0.029460 -0.068682 0.009317 1.06973 13.41150 3.83475 0.016472 -0.005255 0.029745 6.89483 6.74223 0.38720 -0.000222 0.010809 -0.007070 5.09058 8.75973 0.56365 0.004917 0.011626 0.020193 1.44583 0.78109 22.85598 -0.027739 -0.018916 -0.003444 0.99548 14.35058 0.34129 0.035658 0.007501 0.010153 7.37472 2.90205 4.16510 -0.000204 -0.004441 0.009685 7.68835 13.39171 3.61534 0.020268 0.014731 0.027269 5.05759 0.19965 7.95285 -0.012763 0.002907 0.002900 9.35250 7.53411 8.37394 0.000399 0.000266 0.008010 0.56421 6.25963 8.91164 0.000528 -0.006806 0.002232 3.73385 7.73780 0.08944 -0.033103 -0.009714 -0.005540 3.24298 6.22788 0.01869 -0.006867 0.007062 0.006253 6.65288 10.66257 4.70713 0.002582 0.000897 0.006458 6.67414 5.50359 5.36803 -0.001826 0.000373 0.005982 7.52784 10.37613 6.00960 -0.003092 -0.000826 0.000045 7.29369 5.48252 6.93007 0.000475 0.011720 -0.017643 2.45871 14.98174 8.27868 -0.000254 -0.017562 -0.049039 2.62159 0.71912 9.56292 0.013366 -0.004457 -0.002195 1.32161 14.97320 9.31183 0.003058 -0.007154 -0.005041 3.83826 1.75108 9.72956 -0.000628 -0.008901 -0.004649 7.78454 11.38491 9.52379 0.011056 0.000498 0.000760 7.97299 5.09728 8.80736 0.008311 -0.003532 0.004473 6.45708 10.49146 9.64016 0.005404 0.009502 0.005885 6.40994 5.30864 8.86497 -0.008382 0.001646 0.005500 0.26105 10.21845 6.18921 -0.007036 -0.029411 0.001359 0.86971 6.09912 5.89917 0.003880 -0.005782 0.007802 0.31524 11.50077 7.05161 0.000253 0.002250 -0.013027 1.23195 4.97407 6.92915 -0.001748 0.007990 0.000641 3.70865 8.16771 3.23148 -0.004380 -0.023939 -0.003352 4.01803 6.76730 2.68779 -0.005944 0.007081 0.001509 7.68531 1.88553 0.76069 0.027823 -0.018664 -0.032826 7.90957 1.39168 22.31440 -0.011840 0.005103 -0.030432 5.05394 15.21838 9.26189 0.008626 0.027621 -0.021590 3.83994 14.51692 9.94333 -0.023906 -0.002606 0.004955 1.36027 2.57976 4.97668 -0.029274 0.020517 -0.029626 1.78017 13.62128 4.50553 -0.011649 -0.009476 -0.022098 0.52693 2.07737 3.74003 -0.003543 0.030556 0.020122 0.72117 14.35975 3.62879 0.001691 -0.000743 0.005741 6.27046 7.52018 0.40385 0.003975 0.006418 0.007431 5.15084 9.05782 1.51802 0.003716 -0.011526 -0.019264 7.78067 7.08833 0.65689 -0.006975 0.000316 0.000725 5.26293 9.56799 0.04677 -0.006945 -0.009078 0.002864 0.62727 1.24570 0.15389 0.005181 -0.007421 -0.011699 0.04966 14.26579 0.14431 -0.032377 0.001577 -0.010770 2.22862 1.26981 0.18025 0.026592 0.024373 0.002921 1.24362 15.34338 0.20247 -0.004059 -0.011171 0.006045 7.29519 1.94296 4.40856 -0.001815 -0.003023 0.001015 7.53181 14.32374 3.88544 -0.003384 -0.015125 -0.013109 6.94965 2.97158 3.26684 -0.005169 0.004023 -0.017277 6.99589 13.18330 2.91912 -0.018779 0.004727 -0.024908 5.83625 0.04284 7.36770 0.004815 -0.005104 -0.013057 4.29859 15.98992 7.37744 0.004664 0.005003 -0.005399 ----------------------------------------------------------------------------------- total drift: -0.024455 -0.010628 -0.028330 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8005482803 eV energy without entropy= -680.8005482803 energy(sigma->0) = -680.80054828 d Force = 0.6117096E-04[-0.678E-03, 0.800E-03] d Energy = 0.1632815E-03-0.102E-03 d Force = 0.1157891E+02[ 0.116E+02, 0.116E+02] d Ewald = 0.1157892E+02-0.117E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1118538E-02 (-0.5671857E-01) number of electron 559.9999994 magnetization augmentation part 34.7838771 magnetization free energy = -0.671225523542E+03 energy without entropy= -0.671225523542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1259562E-02 (-0.1429937E-02) number of electron 559.9999994 magnetization augmentation part 34.7835313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8344 0.8344 free energy = -0.671226783103E+03 energy without entropy= -0.671226783103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5938813E-04 (-0.3368665E-04) number of electron 559.9999994 magnetization augmentation part 34.7834880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2286 1.2286 1.2286 free energy = -0.671226723715E+03 energy without entropy= -0.671226723715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1499222E-04 (-0.3000292E-04) number of electron 559.9999994 magnetization augmentation part 34.7835084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1604 1.5953 0.9851 0.9008 free energy = -0.671226708723E+03 energy without entropy= -0.671226708723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1291497E-05 (-0.4786914E-05) number of electron 559.9999994 magnetization augmentation part 34.7835084 magnetization free energy = -0.671226707431E+03 energy without entropy= -0.671226707431E+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 -39.1031 2 -39.1910 3 -38.4818 4 -38.9589 5 -38.5119 6 -38.7374 7 -38.8144 8 -38.6306 9 -43.0588 10 -42.7802 11 -42.9696 12 -43.5394 13 -43.6503 14 -43.5995 15 -43.3470 16 -43.4336 17 -98.3986 18 -98.4243 19 -98.3487 20 -98.7137 21 -98.9563 22 -98.3232 23 -97.9869 24 -97.7741 25 -97.5815 26 -96.9939 27 -96.7997 28 -97.5435 29 -96.8975 30 -96.6500 31 -97.6289 32 -97.1966 33 -78.2110 34 -78.0875 35 -77.9136 36 -78.1675 37 -78.2809 38 -77.8238 39 -77.7074 40 -78.0587 41 -77.7061 42 -78.4801 43 -78.1367 44 -78.6559 45 -78.0839 46 -78.1615 47 -77.7274 48 -78.1265 49 -79.5785 50 -79.4875 51 -78.9611 52 -78.6505 53 -78.7585 54 -79.2308 55 -78.8329 56 -78.4012 57 -78.7566 58 -79.0002 59 -79.4795 60 -77.7372 61 -77.4537 62 -78.6277 63 -77.5069 64 -78.4161 65 -78.0061 66 -78.6565 67 -78.1032 68 -77.3841 69 -77.4548 70 -77.8840 71 -77.3782 72 -78.5688 73 -78.0348 74 -77.5382 75 -77.3353 76 -77.8557 77 -79.0365 78 -78.7409 79 -79.3872 80 -79.0643 81 -79.4527 82 -77.8401 83 -78.4379 84 -78.6442 85 -78.6726 86 -78.8910 87 -42.5295 88 -43.2610 89 -42.6427 90 -43.0874 91 -42.3745 92 -42.4894 93 -42.2903 94 -41.5419 95 -41.9482 96 -41.9245 97 -42.0917 98 -43.1456 99 -42.0967 100 -42.0478 101 -41.9092 102 -41.7923 103 -42.3745 104 -42.5803 105 -41.8656 106 -42.5005 107 -42.7167 108 -42.9690 109 -41.4859 110 -42.0034 111 -42.0186 112 -42.4092 113 -42.2574 114 -42.6222 115 -41.9647 116 -41.9718 117 -42.2641 118 -42.4061 119 -42.5087 120 -43.2448 121 -41.2317 122 -42.5320 123 -41.5251 124 -40.7861 125 -42.0459 126 -42.2829 127 -41.8665 128 -41.5917 129 -42.4178 130 -42.3764 E-fermi : -3.4880 XC(G=0): -4.1621 alpha+bet : -3.3226 Fermi energy: -3.4879770872 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9160 2.00000 2 -31.8339 2.00000 3 -31.6871 2.00000 4 -31.5499 2.00000 5 -31.4505 2.00000 6 -31.3681 2.00000 7 -31.2521 2.00000 8 -31.2340 2.00000 9 -27.3981 2.00000 10 -27.0882 2.00000 11 -26.8713 2.00000 12 -26.7399 2.00000 13 -26.7018 2.00000 14 -26.6572 2.00000 15 -26.2576 2.00000 16 -26.2045 2.00000 17 -24.2924 2.00000 18 -24.1382 2.00000 19 -24.0887 2.00000 20 -23.9533 2.00000 21 -23.9392 2.00000 22 -23.8770 2.00000 23 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0.259E+02 0.169E+01 0.130E+03 -.309E+02 -.329E+01 -.135E+03 0.499E+01 0.162E+01 0.513E+01 -.526E-04 0.919E-04 -.131E-03 -.577E+02 0.953E+01 -.346E+02 0.641E+02 -.107E+02 0.300E+02 -.638E+01 0.120E+01 0.460E+01 -.257E-03 -.971E-04 0.523E-04 0.541E+02 0.156E+02 -.263E+02 -.603E+02 -.176E+02 0.218E+02 0.616E+01 0.203E+01 0.452E+01 0.220E-03 0.335E-05 0.149E-03 ----------------------------------------------------------------------------------------------- 0.489E+02 -.106E+02 0.165E+02 0.213E-12 -.162E-11 -.230E-11 -.489E+02 0.106E+02 -.165E+02 0.645E-02 -.341E-02 -.369E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24589 8.21874 3.93204 0.000493 0.001044 -0.000156 5.37775 7.90131 6.43794 0.002078 -0.001721 0.001597 5.58509 13.14413 6.01432 -0.000755 0.001615 0.001735 5.76507 2.88281 6.70976 0.002581 -0.011650 0.008627 0.04221 0.08808 6.19585 0.001815 0.003101 -0.002611 3.70534 0.29241 3.60676 -0.001523 0.011787 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5.26422 9.56802 0.04706 -0.006309 -0.006698 0.001781 0.62701 1.24594 0.15354 -0.003341 -0.001892 -0.006884 0.04948 14.26631 0.14393 -0.015452 0.001473 -0.006452 2.22836 1.27005 0.18127 0.018035 0.019426 -0.000435 1.24355 15.34372 0.20196 -0.002746 -0.008818 0.006857 7.29658 1.94203 4.40840 -0.003035 -0.007481 0.001481 7.53116 14.32328 3.88586 -0.001179 -0.021465 -0.013732 6.95111 2.97019 3.26598 -0.004301 0.002419 -0.011865 6.99634 13.18303 2.91878 -0.016001 0.004208 -0.022138 5.83717 0.04281 7.36916 0.004751 -0.004706 -0.012253 4.29966 15.98995 7.37744 -0.002180 0.002713 -0.008815 ----------------------------------------------------------------------------------- total drift: -0.026040 -0.002578 -0.036593 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8006300893 eV energy without entropy= -680.8006300893 energy(sigma->0) = -680.80063009 d Force = 0.1302649E-03[-0.502E-04, 0.311E-03] d Energy = 0.8180897E-04 0.485E-04 d Force =-0.5314769E+01[-0.531E+01,-0.532E+01] d Ewald =-0.5314770E+01 0.947E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4816294E-03 (-0.7022313E-01) number of electron 559.9999995 magnetization augmentation part 34.7842483 magnetization free energy = -0.671226227094E+03 energy without entropy= -0.671226227094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1558594E-02 (-0.1779170E-02) number of electron 559.9999995 magnetization augmentation part 34.7840082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8491 0.8491 free energy = -0.671227785688E+03 energy without entropy= -0.671227785688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8267071E-04 (-0.4276878E-04) number of electron 559.9999995 magnetization augmentation part 34.7842427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2695 1.0984 1.4406 free energy = -0.671227703017E+03 energy without entropy= -0.671227703017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2676494E-04 (-0.3962388E-04) number of electron 559.9999995 magnetization augmentation part 34.7844761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2109 1.8318 0.9005 0.9005 free energy = -0.671227676252E+03 energy without entropy= -0.671227676252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3989844E-05 (-0.6789498E-05) number of electron 559.9999995 magnetization augmentation part 34.7844761 magnetization free energy = -0.671227672262E+03 energy without entropy= -0.671227672262E+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 -39.1032 2 -39.1916 3 -38.4806 4 -38.9596 5 -38.5118 6 -38.7379 7 -38.8152 8 -38.6304 9 -43.0580 10 -42.7822 11 -42.9688 12 -43.5398 13 -43.6507 14 -43.6007 15 -43.3484 16 -43.4322 17 -98.3971 18 -98.4254 19 -98.3484 20 -98.7131 21 -98.9551 22 -98.3226 23 -97.9844 24 -97.7755 25 -97.5829 26 -96.9947 27 -96.8000 28 -97.5433 29 -96.8982 30 -96.6489 31 -97.6290 32 -97.1952 33 -78.2091 34 -78.0888 35 -77.9112 36 -78.1701 37 -78.2780 38 -77.8226 39 -77.7112 40 -78.0572 41 -77.7043 42 -78.4796 43 -78.1408 44 -78.6540 45 -78.0806 46 -78.1665 47 -77.7253 48 -78.1266 49 -79.5791 50 -79.4883 51 -78.9608 52 -78.6512 53 -78.7584 54 -79.2319 55 -78.8333 56 -78.4029 57 -78.7560 58 -79.0007 59 -79.4805 60 -77.7296 61 -77.4527 62 -78.6320 63 -77.5056 64 -78.4136 65 -78.0086 66 -78.6527 67 -78.1019 68 -77.3791 69 -77.4529 70 -77.8893 71 -77.3853 72 -78.5674 73 -78.0340 74 -77.5399 75 -77.3346 76 -77.8584 77 -79.0350 78 -78.7432 79 -79.3869 80 -79.0643 81 -79.4511 82 -77.8392 83 -78.4374 84 -78.6470 85 -78.6725 86 -78.8912 87 -42.5303 88 -43.2621 89 -42.6476 90 -43.0870 91 -42.3738 92 -42.4877 93 -42.2919 94 -41.5415 95 -41.9412 96 -41.9267 97 -42.0925 98 -43.1466 99 -42.0977 100 -42.0493 101 -41.9106 102 -41.7902 103 -42.3665 104 -42.5802 105 -41.8688 106 -42.5002 107 -42.7246 108 -42.9714 109 -41.4930 110 -42.0024 111 -42.0154 112 -42.4069 113 -42.2648 114 -42.6186 115 -41.9713 116 -41.9718 117 -42.2644 118 -42.4064 119 -42.5089 120 -43.2442 121 -41.2274 122 -42.5306 123 -41.5194 124 -40.7876 125 -42.0438 126 -42.2940 127 -41.8696 128 -41.5842 129 -42.4136 130 -42.3738 E-fermi : -3.4869 XC(G=0): -4.1625 alpha+bet : -3.3226 Fermi energy: -3.4869288826 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9164 2.00000 2 -31.8340 2.00000 3 -31.6878 2.00000 4 -31.5506 2.00000 5 -31.4510 2.00000 6 -31.3678 2.00000 7 -31.2521 2.00000 8 -31.2327 2.00000 9 -27.3991 2.00000 10 -27.0895 2.00000 11 -26.8723 2.00000 12 -26.7400 2.00000 13 -26.7010 2.00000 14 -26.6584 2.00000 15 -26.2633 2.00000 16 -26.2029 2.00000 17 -24.2943 2.00000 18 -24.1386 2.00000 19 -24.0915 2.00000 20 -23.9530 2.00000 21 -23.9406 2.00000 22 -23.8753 2.00000 23 -23.7731 2.00000 24 -23.7424 2.00000 25 -23.6339 2.00000 26 -23.5896 2.00000 27 -23.4639 2.00000 28 -23.4603 2.00000 29 -23.4188 2.00000 30 -23.4179 2.00000 31 -23.4017 2.00000 32 -23.3843 2.00000 33 -23.2272 2.00000 34 -23.2253 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-0.008371 0.003260 0.58973 7.23239 8.82486 0.002657 0.009890 -0.009149 2.92582 7.15636 22.99567 0.014837 -0.008628 0.010243 7.31707 11.06733 5.32428 -0.003039 -0.005610 -0.004267 7.42953 5.25799 5.94575 -0.002597 0.001584 0.010203 2.27898 15.20708 9.23559 -0.002321 0.002630 0.006190 2.86680 1.69561 9.71780 -0.007818 0.018798 0.003379 6.92622 11.29292 10.01983 0.000267 -0.010188 -0.002482 7.24813 5.68710 8.49688 -0.005775 -0.010166 -0.006035 0.53645 11.16389 6.13693 0.005780 -0.003365 -0.001762 0.74167 5.13991 6.08799 -0.001246 -0.004656 0.000690 3.25376 7.38040 2.82792 -0.008278 0.008023 -0.001198 4.56383 4.54496 0.99698 -0.004162 -0.016363 0.008618 3.45308 11.90167 1.88723 0.000284 -0.006653 0.003449 8.58201 4.68956 1.45157 -0.015148 -0.011342 0.002414 8.58069 9.78616 1.47309 -0.012762 -0.015607 -0.014517 1.34855 5.29165 1.90097 0.012730 -0.005937 0.000430 0.53251 11.66212 1.30055 0.000803 0.009713 0.006643 9.32717 7.00655 1.72311 0.014487 0.004591 0.001508 1.36344 9.45977 1.95014 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1.24358 15.34323 0.20260 -0.001252 -0.003264 0.005195 7.29506 1.94291 4.40859 -0.001666 0.003119 -0.000365 7.53184 14.32345 3.88520 -0.006873 0.015422 -0.002845 6.94949 2.97170 3.26672 -0.001548 0.003279 -0.007197 6.99562 13.18338 2.91881 0.003806 0.010484 -0.002069 5.83626 0.04277 7.36742 -0.004364 -0.003006 -0.005254 4.29849 15.98996 7.37731 0.006447 0.005735 -0.002621 ----------------------------------------------------------------------------------- total drift: -0.017571 -0.010918 -0.039111 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8014246599 eV energy without entropy= -680.8014246599 energy(sigma->0) = -680.80142466 d Force = 0.7902496E-03[ 0.562E-03, 0.102E-02] d Energy = 0.7945706E-03-0.432E-05 d Force = 0.3840453E+01[ 0.385E+01, 0.384E+01] d Ewald = 0.3840453E+01-0.198E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000795 1 .order -0.000790 -0.001019 -0.000562 (g-gl).g = 0.239E-02 g.g = 0.314E-02 gl.gl = 0.317E-02 g(Force) = 0.314E-02 g(Stress)= 0.000E+00 ortho = 0.231E-03 gamma = 0.75353 trial = 0.30751 opt step = 0.68509 (harmonic = 0.68509) maximal distance =0.00734706 next E = -680.801765 (d E = -0.00114) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1683639E-02 (-0.1053930E+00) number of electron 559.9999996 magnetization augmentation part 34.7853657 magnetization free energy = -0.671225992613E+03 energy without entropy= -0.671225992613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2361503E-02 (-0.2701558E-02) number of electron 559.9999996 magnetization augmentation part 34.7850572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8581 0.8581 free energy = -0.671228354115E+03 energy without entropy= -0.671228354115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1247951E-03 (-0.6450963E-04) number of electron 559.9999996 magnetization augmentation part 34.7853171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2756 1.0734 1.4778 free energy = -0.671228229320E+03 energy without entropy= -0.671228229320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3377058E-04 (-0.6205657E-04) number of electron 559.9999996 magnetization augmentation part 34.7855889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2104 1.8182 0.9065 0.9065 free energy = -0.671228195550E+03 energy without entropy= -0.671228195550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7212140E-05 (-0.1065182E-04) number of electron 559.9999996 magnetization augmentation part 34.7855718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3082 2.3916 0.9952 0.9952 0.8509 free energy = -0.671228188337E+03 energy without entropy= -0.671228188337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1744316E-05 (-0.3063788E-05) number of electron 559.9999996 magnetization augmentation part 34.7855718 magnetization free energy = -0.671228190082E+03 energy without entropy= -0.671228190082E+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 -39.1032 2 -39.1924 3 -38.4793 4 -38.9616 5 -38.5119 6 -38.7399 7 -38.8166 8 -38.6300 9 -43.0572 10 -42.7853 11 -42.9677 12 -43.5411 13 -43.6500 14 -43.6028 15 -43.3494 16 -43.4304 17 -98.3953 18 -98.4274 19 -98.3481 20 -98.7131 21 -98.9533 22 -98.3220 23 -97.9816 24 -97.7774 25 -97.5846 26 -96.9959 27 -96.8006 28 -97.5439 29 -96.8998 30 -96.6480 31 -97.6290 32 -97.1934 33 -78.2053 34 -78.0923 35 -77.9072 36 -78.1759 37 -78.2741 38 -77.8215 39 -77.7167 40 -78.0556 41 -77.7027 42 -78.4802 43 -78.1457 44 -78.6511 45 -78.0768 46 -78.1714 47 -77.7238 48 -78.1264 49 -79.5807 50 -79.4845 51 -78.9610 52 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----------------------------------------------------------------------------------------------- 0.495E+02 -.111E+02 0.165E+02 -.149E-12 -.106E-11 0.302E-11 -.495E+02 0.111E+02 -.166E+02 0.577E-02 0.187E-02 0.281E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24694 8.21791 3.93406 0.001352 -0.001564 -0.002562 5.37907 7.90083 6.43810 0.001592 -0.000673 0.001856 5.58432 13.14474 6.01429 0.002401 0.001313 0.005537 5.76562 2.88285 6.71302 0.000439 -0.011193 0.008642 0.04003 0.08990 6.19554 0.003991 0.001052 -0.003724 3.70313 0.29533 3.60448 -0.003774 0.010162 0.007261 2.87590 4.81070 4.24321 -0.003553 -0.007124 0.002417 2.73653 10.84080 4.45693 -0.000792 -0.007897 0.007821 8.95353 12.22065 4.73602 -0.000429 0.001422 0.001041 8.83707 4.04967 5.11754 0.007446 0.016327 0.001140 1.80997 13.13079 1.65758 0.008629 0.012908 -0.008923 1.79245 2.88780 8.53462 0.022131 -0.007497 0.002603 1.69352 7.56169 1.55376 0.004214 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4.01802 6.76683 2.68902 0.008102 0.000819 -0.000147 7.68671 1.88652 0.76015 -0.008084 0.003314 -0.003023 7.91054 1.39530 22.31290 0.005859 0.008579 0.008408 5.05469 15.21823 9.26105 0.003855 0.004142 -0.001537 3.84046 14.51673 9.94313 -0.004091 -0.005671 0.006641 1.35868 2.58013 4.97678 0.007954 -0.003758 0.005413 1.78039 13.62109 4.50366 -0.019667 -0.008455 -0.025591 0.52560 2.07764 3.74102 -0.009808 -0.015781 -0.006806 0.72003 14.35945 3.62731 0.003130 -0.000971 0.010932 6.27184 7.52135 0.40353 -0.002186 0.009173 0.007607 5.15078 9.05758 1.51761 0.005656 -0.005405 -0.002346 7.78127 7.08964 0.65792 0.008087 0.004368 0.004375 5.26095 9.56772 0.04643 -0.005640 -0.004787 0.001900 0.62751 1.24530 0.15413 0.021206 -0.018883 -0.018810 0.04939 14.26513 0.14462 -0.000673 0.005724 -0.005086 2.22956 1.27013 0.17885 -0.013431 -0.003721 -0.015152 1.24362 15.34262 0.20339 0.000680 0.003426 0.003052 7.29319 1.94399 4.40883 -0.000177 0.016307 -0.002824 7.53267 14.32366 3.88440 -0.013764 0.061728 0.010630 6.94750 2.97356 3.26764 0.001551 0.004645 -0.001792 6.99474 13.18380 2.91885 0.027702 0.018132 0.022199 5.83514 0.04273 7.36529 -0.015622 -0.001132 0.003078 4.29705 15.98997 7.37715 0.016678 0.009182 0.004517 ----------------------------------------------------------------------------------- total drift: -0.014853 -0.012864 -0.037747 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8017319821 eV energy without entropy= -680.8017319821 energy(sigma->0) = -680.80173198 d Force = 0.2798765E-03[-0.130E-03, 0.690E-03] d Energy = 0.3073222E-03-0.274E-04 d Force = 0.4727956E+01[ 0.473E+01, 0.472E+01] d Ewald = 0.4727958E+01-0.185E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4451765E-03 (-0.5307147E-01) number of electron 559.9999997 magnetization augmentation part 34.7861454 magnetization free energy = -0.671227743161E+03 energy without entropy= -0.671227743161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1193406E-02 (-0.1367192E-02) number of electron 559.9999997 magnetization augmentation part 34.7859672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8391 0.8391 free energy = -0.671228936567E+03 energy without entropy= -0.671228936567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5825398E-04 (-0.3319659E-04) number of electron 559.9999997 magnetization augmentation part 34.7861219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2378 1.1563 1.3192 free energy = -0.671228878313E+03 energy without entropy= -0.671228878313E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1475910E-04 (-0.3037093E-04) number of electron 559.9999997 magnetization augmentation part 34.7863190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1994 1.7665 0.9158 0.9158 free energy = -0.671228863554E+03 energy without entropy= -0.671228863554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2142435E-05 (-0.5053008E-05) number of electron 559.9999997 magnetization augmentation part 34.7863190 magnetization free energy = -0.671228861412E+03 energy without entropy= -0.671228861412E+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 -39.1040 2 -39.1934 3 -38.4797 4 -38.9628 5 -38.5114 6 -38.7414 7 -38.8170 8 -38.6305 9 -43.0580 10 -42.7869 11 -42.9679 12 -43.5415 13 -43.6503 14 -43.6031 15 -43.3486 16 -43.4315 17 -98.3954 18 -98.4281 19 -98.3482 20 -98.7122 21 -98.9531 22 -98.3218 23 -97.9790 24 -97.7776 25 -97.5861 26 -96.9966 27 -96.7998 28 -97.5443 29 -96.9012 30 -96.6483 31 -97.6287 32 -97.1928 33 -78.2060 34 -78.0904 35 -77.9113 36 -78.1733 37 -78.2765 38 -77.8233 39 -77.7125 40 -78.0566 41 -77.7020 42 -78.4800 43 -78.1453 44 -78.6499 45 -78.0758 46 -78.1742 47 -77.7250 48 -78.1272 49 -79.5817 50 -79.4836 51 -78.9616 52 -78.6529 53 -78.7590 54 -79.2320 55 -78.8353 56 -78.4070 57 -78.7568 58 -79.0022 59 -79.4812 60 -77.7238 61 -77.4548 62 -78.6333 63 -77.5033 64 -78.4100 65 -78.0084 66 -78.6486 67 -78.1007 68 -77.3740 69 -77.4532 70 -77.8929 71 -77.3896 72 -78.5659 73 -78.0348 74 -77.5326 75 -77.3342 76 -77.8628 77 -79.0347 78 -78.7471 79 -79.3893 80 -79.0616 81 -79.4470 82 -77.8396 83 -78.4379 84 -78.6537 85 -78.6718 86 -78.8930 87 -42.5340 88 -43.2628 89 -42.6531 90 -43.0784 91 -42.3737 92 -42.4884 93 -42.2953 94 -41.5426 95 -41.9313 96 -41.9282 97 -42.0934 98 -43.1473 99 -42.1001 100 -42.0529 101 -41.9152 102 -41.7904 103 -42.3587 104 -42.5806 105 -41.8731 106 -42.5010 107 -42.7338 108 -42.9726 109 -41.5068 110 -42.0020 111 -42.0102 112 -42.4039 113 -42.2787 114 -42.6192 115 -41.9821 116 -41.9731 117 -42.2627 118 -42.4070 119 -42.5062 120 -43.2422 121 -41.2255 122 -42.5280 123 -41.5129 124 -40.7899 125 -42.0456 126 -42.3014 127 -41.8772 128 -41.5763 129 -42.4089 130 -42.3735 E-fermi : -3.4854 XC(G=0): -4.1637 alpha+bet : -3.3226 Fermi energy: -3.4854476059 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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3.1793 0.00000 301 3.2162 0.00000 302 3.2361 0.00000 303 3.2532 0.00000 304 3.3261 0.00000 305 3.3749 0.00000 306 3.3893 0.00000 307 3.4230 0.00000 308 3.4791 0.00000 309 3.4850 0.00000 310 3.5382 0.00000 311 3.5931 0.00000 312 3.6053 0.00000 313 3.6280 0.00000 314 3.6352 0.00000 315 3.6680 0.00000 316 3.7015 0.00000 317 3.7571 0.00000 318 3.7703 0.00000 319 3.8171 0.00000 320 3.8507 0.00000 321 3.9176 0.00000 322 3.9361 0.00000 323 3.9950 0.00000 324 4.0189 0.00000 325 4.0295 0.00000 326 4.0596 0.00000 327 4.1063 0.00000 328 4.1306 0.00000 329 4.1681 0.00000 330 4.2026 0.00000 331 4.2397 0.00000 332 4.2572 0.00000 333 4.2758 0.00000 334 4.2905 0.00000 335 4.3223 0.00000 336 4.3452 0.00000 337 4.3869 0.00000 338 4.4049 0.00000 339 4.4262 0.00000 340 4.4351 0.00000 341 4.4676 0.00000 342 4.4718 0.00000 343 4.4914 0.00000 344 4.5337 0.00000 345 4.5638 0.00000 346 4.5782 0.00000 347 4.5980 0.00000 348 4.6169 0.00000 349 4.6307 0.00000 350 4.6630 0.00000 351 4.6787 0.00000 352 4.6936 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9182 2.00000 2 -31.8347 2.00000 3 -31.6911 2.00000 4 -31.5523 2.00000 5 -31.4543 2.00000 6 -31.3679 2.00000 7 -31.2517 2.00000 8 -31.2318 2.00000 9 -27.3987 2.00000 10 -27.0922 2.00000 11 -26.8752 2.00000 12 -26.7403 2.00000 13 -26.7005 2.00000 14 -26.6595 2.00000 15 -26.2758 2.00000 16 -26.2003 2.00000 17 -24.2953 2.00000 18 -24.1409 2.00000 19 -24.0928 2.00000 20 -23.9541 2.00000 21 -23.9386 2.00000 22 -23.8776 2.00000 23 -23.7714 2.00000 24 -23.7471 2.00000 25 -23.6346 2.00000 26 -23.5895 2.00000 27 -23.4684 2.00000 28 -23.4513 2.00000 29 -23.4290 2.00000 30 -23.4159 2.00000 31 -23.4038 2.00000 32 -23.3823 2.00000 33 -23.2308 2.00000 34 -23.2241 2.00000 35 -23.1817 2.00000 36 -23.1794 2.00000 37 -23.0786 2.00000 38 -23.0166 2.00000 39 -22.9793 2.00000 40 -22.9087 2.00000 41 -22.8774 2.00000 42 -22.8717 2.00000 43 -22.7269 2.00000 44 -22.6683 2.00000 45 -22.6088 2.00000 46 -22.5956 2.00000 47 -22.5912 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2.00000 196 -6.4586 2.00000 197 -6.4447 2.00000 198 -6.4342 2.00000 199 -6.4002 2.00000 200 -6.3962 2.00000 201 -6.3700 2.00000 202 -6.3325 2.00000 203 -6.3032 2.00000 204 -6.2833 2.00000 205 -6.2546 2.00000 206 -6.2190 2.00000 207 -6.1784 2.00000 208 -6.1644 2.00000 209 -6.1480 2.00000 210 -6.1177 2.00000 211 -6.0918 2.00000 212 -6.0696 2.00000 213 -6.0187 2.00000 214 -6.0133 2.00000 215 -5.9773 2.00000 216 -5.9503 2.00000 217 -5.9317 2.00000 218 -5.8680 2.00000 219 -5.8081 2.00000 220 -5.7723 2.00000 221 -5.7602 2.00000 222 -5.7169 2.00000 223 -5.6989 2.00000 224 -5.6780 2.00000 225 -5.6632 2.00000 226 -5.6454 2.00000 227 -5.6239 2.00000 228 -5.5911 2.00000 229 -5.5752 2.00000 230 -5.5246 2.00000 231 -5.4969 2.00000 232 -5.4675 2.00000 233 -5.4178 2.00000 234 -5.3936 2.00000 235 -5.2927 2.00000 236 -5.2721 2.00000 237 -5.2348 2.00000 238 -5.2223 2.00000 239 -5.2040 2.00000 240 -5.1772 2.00000 241 -5.1139 2.00000 242 -5.0577 2.00000 243 -5.0037 2.00000 244 -4.9629 2.00000 245 -4.9193 2.00000 246 -4.8917 2.00000 247 -4.8253 2.00000 248 -4.8184 2.00000 249 -4.7924 2.00000 250 -4.7649 2.00000 251 -4.7442 2.00000 252 -4.7069 2.00000 253 -4.6881 2.00000 254 -4.6739 2.00000 255 -4.6240 2.00000 256 -4.5957 2.00000 257 -4.5798 2.00000 258 -4.5665 2.00000 259 -4.5560 2.00000 260 -4.5227 2.00000 261 -4.5196 2.00000 262 -4.4980 2.00000 263 -4.4751 2.00000 264 -4.4625 2.00000 265 -4.4098 2.00000 266 -4.3951 2.00000 267 -4.3807 2.00000 268 -4.3721 2.00000 269 -4.3266 2.00000 270 -4.3168 2.00000 271 -4.2308 2.00000 272 -4.2169 2.00000 273 -4.1915 2.00000 274 -4.1283 2.00000 275 -4.0985 2.00000 276 -4.0521 2.00000 277 -4.0476 2.00000 278 -3.8705 2.00000 279 -3.8527 2.00000 280 -3.7380 2.00000 281 1.2427 0.00000 282 1.3744 0.00000 283 1.4377 0.00000 284 1.6613 0.00000 285 1.9157 0.00000 286 2.0472 0.00000 287 2.1235 0.00000 288 2.1666 0.00000 289 2.2943 0.00000 290 2.4173 0.00000 291 2.4512 0.00000 292 2.5027 0.00000 293 2.5889 0.00000 294 2.6748 0.00000 295 2.8277 0.00000 296 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-.645E-02 0.198E-02 0.479E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24737 8.21757 3.93483 -0.000060 -0.001850 -0.002903 5.37961 7.90063 6.43818 0.001813 -0.000929 0.002618 5.58404 13.14499 6.01434 0.002127 0.002025 0.005375 5.76585 2.88276 6.71438 -0.000636 -0.009954 0.009540 0.03922 0.09062 6.19538 0.003698 0.000033 -0.002944 3.70223 0.29658 3.60365 -0.004916 0.010212 0.007683 2.87579 4.81054 4.24364 -0.003371 -0.008743 0.002304 2.73601 10.83948 4.45673 0.000104 -0.006628 0.007419 8.95354 12.22074 4.73597 -0.001707 0.002497 0.000474 8.83668 4.04992 5.11805 0.006772 0.017141 0.000117 1.80967 13.13003 1.65762 0.008626 0.012197 -0.009220 1.79302 2.88745 8.53472 0.020293 -0.004660 0.001709 1.69427 7.56088 1.55379 0.001870 -0.008146 0.004129 2.22954 8.10678 8.09732 0.000625 -0.011097 -0.007916 6.55696 5.00700 1.36234 -0.005051 0.001829 -0.002361 5.78230 12.83732 9.46888 -0.010249 -0.009214 -0.008259 8.52129 13.46216 7.87176 -0.020911 -0.028036 -0.014541 8.78227 2.66273 8.20831 -0.005114 -0.028278 0.018462 4.18873 10.48305 8.15399 0.014990 0.014322 -0.014246 3.79323 5.36636 8.09367 -0.017197 0.002321 -0.008046 9.52271 5.56142 2.18646 0.016070 0.030051 0.001860 0.17679 10.40452 2.01140 -0.006475 -0.007742 0.011765 4.69671 3.10712 1.49552 -0.029358 0.022572 -0.024391 4.32874 13.04296 2.37377 -0.027811 0.012051 0.005711 2.01569 7.95693 5.73462 0.002357 -0.003057 -0.000885 8.31165 8.73698 7.01056 -0.001130 -0.005613 -0.003226 2.78725 14.56840 6.25675 0.001615 0.004592 -0.004837 2.72115 2.14499 6.38570 -0.007195 0.004225 -0.003359 6.56432 0.07947 5.16678 -0.006157 0.011537 0.002469 0.46088 0.11148 3.12800 0.003228 0.011451 -0.003609 5.88178 5.99098 3.49728 0.000964 -0.000830 0.000464 5.35857 9.45139 3.57750 0.006785 -0.000245 0.000020 4.25585 11.87343 8.73068 0.003155 -0.013341 0.008791 4.72971 4.64618 8.96411 0.010488 -0.001184 0.007955 8.96688 12.12768 8.35755 0.002406 -0.001356 -0.010711 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9.26061 0.001951 -0.002118 0.003783 3.84094 14.51656 9.94301 -0.001644 -0.006342 0.006606 1.35786 2.58021 4.97709 0.015013 -0.008872 0.011629 1.78033 13.62097 4.50224 -0.011375 -0.004308 -0.015145 0.52465 2.07747 3.74149 -0.010087 -0.021954 -0.009783 0.71927 14.35927 3.62638 0.005179 -0.002809 0.014362 6.27270 7.52216 0.40332 -0.004928 0.009294 0.007468 5.15075 9.05745 1.51741 0.006485 -0.003291 0.003225 7.78183 7.09056 0.65866 0.006529 0.002132 0.003138 5.25961 9.56755 0.04620 -0.004684 -0.001555 0.000757 0.62790 1.24487 0.15419 0.014773 -0.014359 -0.016462 0.04935 14.26473 0.14485 0.004170 0.006049 -0.004417 2.22991 1.27013 0.17775 -0.015570 -0.005052 -0.015725 1.24366 15.34221 0.20398 0.001094 0.002706 0.002314 7.29186 1.94491 4.40897 -0.000606 0.011332 -0.002000 7.53313 14.32439 3.88392 -0.008934 0.035631 0.003984 6.94609 2.97493 3.26828 0.002663 0.004180 0.001093 6.99437 13.18427 2.91908 0.020316 0.013536 0.014233 5.83419 0.04269 7.36380 -0.016314 -0.001254 0.003614 4.29618 15.99007 7.37708 0.013242 0.007754 0.001527 ----------------------------------------------------------------------------------- total drift: -0.016482 -0.006931 -0.039595 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8022874581 eV energy without entropy= -680.8022874581 energy(sigma->0) = -680.80228746 d Force = 0.5367232E-03[ 0.453E-03, 0.621E-03] d Energy = 0.5554760E-03-0.188E-04 d Force = 0.3117649E+01[ 0.312E+01, 0.311E+01] d Ewald = 0.3117649E+01 0.438E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000555 1 .order -0.000537 -0.000621 -0.000453 (g-gl).g = 0.435E-02 g.g = 0.367E-02 gl.gl = 0.314E-02 g(Force) = 0.367E-02 g(Stress)= 0.000E+00 ortho =-0.344E-03 gamma = 1.38458 trial = 0.19457 opt step = 0.71756 (harmonic = 0.71756) maximal distance =0.01088430 next E = -680.802877 (d E = -0.00114) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7406254E-02 (-0.3823282E+00) number of electron 559.9999999 magnetization augmentation part 34.7881775 magnetization free energy = -0.671221457300E+03 energy without entropy= -0.671221457300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8562833E-02 (-0.9838238E-02) number of electron 559.9999999 magnetization augmentation part 34.7879855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8506 0.8506 free energy = -0.671230020132E+03 energy without entropy= -0.671230020132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4333409E-03 (-0.2428740E-03) number of electron 559.9999999 magnetization augmentation part 34.7880967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2323 1.1627 1.3019 free energy = -0.671229586791E+03 energy without entropy= -0.671229586791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1240788E-03 (-0.2180570E-03) number of electron 559.9999999 magnetization augmentation part 34.7884377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1920 1.7390 0.9185 0.9185 free energy = -0.671229462713E+03 energy without entropy= -0.671229462713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2429674E-04 (-0.3599025E-04) number of electron 559.9999999 magnetization augmentation part 34.7884374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3034 2.3745 0.9971 0.9971 0.8449 free energy = -0.671229438416E+03 energy without entropy= -0.671229438416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7015697E-05 (-0.1003934E-04) number of electron 559.9999999 magnetization augmentation part 34.7883272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 2.4208 1.0054 1.0054 0.9604 0.9604 free energy = -0.671229445432E+03 energy without entropy= -0.671229445432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1986220E-05 (-0.7002974E-06) number of electron 559.9999999 magnetization augmentation part 34.7883272 magnetization free energy = -0.671229447418E+03 energy without entropy= -0.671229447418E+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 -39.1070 2 -39.1962 3 -38.4817 4 -38.9658 5 -38.5094 6 -38.7461 7 -38.8179 8 -38.6323 9 -43.0610 10 -42.7911 11 -42.9682 12 -43.5419 13 -43.6518 14 -43.6036 15 -43.3460 16 -43.4363 17 -98.3966 18 -98.4295 19 -98.3495 20 -98.7092 21 -98.9520 22 -98.3215 23 -97.9721 24 -97.7777 25 -97.5902 26 -96.9991 27 -96.7981 28 -97.5452 29 -96.9048 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0.17481 -0.021775 -0.008989 -0.018079 1.24376 15.34113 0.20558 0.002261 0.000589 0.000159 7.28828 1.94739 4.40935 -0.001362 -0.001866 -0.000039 7.53436 14.32635 3.88265 0.004131 -0.033993 -0.013930 6.94232 2.97860 3.26999 0.005466 0.003199 0.009030 6.99337 13.18554 2.91971 -0.000021 0.001227 -0.007707 5.83165 0.04259 7.35978 -0.018252 -0.001043 0.004796 4.29384 15.99033 7.37689 0.004018 0.004267 -0.006839 ----------------------------------------------------------------------------------- total drift: -0.025628 -0.003651 -0.024941 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8025596191 eV energy without entropy= -680.8025596191 energy(sigma->0) = -680.80255962 d Force = 0.2645182E-03[-0.687E-03, 0.122E-02] d Energy = 0.2721610E-03-0.764E-05 d Force = 0.8419158E+01[ 0.845E+01, 0.839E+01] d Ewald = 0.8419155E+01 0.315E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1037310E-02 (-0.4978373E-01) number of electron 559.9999998 magnetization augmentation part 34.7877138 magnetization free energy = -0.671228408121E+03 energy without entropy= -0.671228408121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1107540E-02 (-0.1291115E-02) number of electron 559.9999998 magnetization augmentation part 34.7880007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8164 0.8164 free energy = -0.671229515661E+03 energy without entropy= -0.671229515661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4945848E-04 (-0.3325228E-04) number of electron 559.9999998 magnetization augmentation part 34.7877287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2128 1.2128 1.2128 free energy = -0.671229466202E+03 energy without entropy= -0.671229466202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1076422E-04 (-0.2976298E-04) number of electron 559.9999998 magnetization augmentation part 34.7874722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1904 1.7492 0.9110 0.9110 free energy = -0.671229455438E+03 energy without entropy= -0.671229455438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1058368E-05 (-0.4843568E-05) number of electron 559.9999998 magnetization augmentation part 34.7874722 magnetization free energy = -0.671229454380E+03 energy without entropy= -0.671229454380E+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 -39.1061 2 -39.1956 3 -38.4819 4 -38.9657 5 -38.5104 6 -38.7456 7 -38.8175 8 -38.6320 9 -43.0606 10 -42.7900 11 -42.9686 12 -43.5419 13 -43.6504 14 -43.6037 15 -43.3459 16 -43.4359 17 -98.3970 18 -98.4293 19 -98.3498 20 -98.7104 21 -98.9518 22 -98.3215 23 -97.9748 24 -97.7780 25 -97.5889 26 -96.9989 27 -96.7995 28 -97.5454 29 -96.9043 30 -96.6493 31 -97.6277 32 -97.1917 33 -78.2066 34 -78.0879 35 -77.9187 36 -78.1711 37 -78.2815 38 -77.8264 39 -77.7074 40 -78.0577 41 -77.7017 42 -78.4804 43 -78.1462 44 -78.6461 45 -78.0756 46 -78.1770 47 -77.7293 48 -78.1274 49 -79.5838 50 -79.4774 51 -78.9638 52 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0.014477 0.016308 4.01847 6.76579 2.69123 0.006453 0.004989 -0.000214 7.68873 1.88864 0.75954 -0.022878 0.012343 0.008044 7.91256 1.40204 22.31071 0.008909 0.009964 0.017851 5.05605 15.21757 9.25984 -0.001260 -0.012920 0.012779 3.84176 14.51628 9.94280 0.002860 -0.007514 0.006290 1.35645 2.58035 4.97762 0.027035 -0.017578 0.022284 1.78022 13.62075 4.49981 0.002376 0.003180 0.002092 0.52301 2.07719 3.74229 -0.010586 -0.032333 -0.015020 0.71796 14.35897 3.62477 0.008507 -0.006033 0.020241 6.27418 7.52356 0.40296 -0.009549 0.009945 0.006980 5.15071 9.05721 1.51708 0.007814 -0.000068 0.011291 7.78279 7.09214 0.65993 0.003847 -0.001432 0.000577 5.25730 9.56727 0.04581 -0.003309 0.003359 -0.001163 0.62857 1.24413 0.15429 0.003807 -0.006472 -0.012400 0.04927 14.26403 0.14524 0.012930 0.006614 -0.003024 2.23051 1.27012 0.17587 -0.019417 -0.007370 -0.017503 1.24372 15.34152 0.20500 0.001810 0.001526 0.000768 7.28957 1.94649 4.40921 -0.001322 0.003570 -0.000806 7.53392 14.32564 3.88311 -0.000494 -0.008885 -0.007805 6.94368 2.97727 3.26937 0.004248 0.003803 0.005883 6.99373 13.18508 2.91949 0.007209 0.005560 -0.000041 5.83257 0.04263 7.36123 -0.017632 -0.001229 0.004071 4.29468 15.99023 7.37696 0.007187 0.005453 -0.004020 ----------------------------------------------------------------------------------- total drift: -0.021824 -0.005064 -0.018164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8026802156 eV energy without entropy= -680.8026802156 energy(sigma->0) = -680.80268022 d Force = 0.1250454E-03[ 0.190E-05, 0.248E-03] d Energy = 0.1205965E-03 0.445E-05 d Force =-0.3046373E+01[-0.304E+01,-0.305E+01] d Ewald =-0.3046372E+01-0.188E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2923828E-03 (-0.4208989E-01) number of electron 559.9999998 magnetization augmentation part 34.7869299 magnetization free energy = -0.671229163055E+03 energy without entropy= -0.671229163055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9466370E-03 (-0.1096154E-02) number of electron 559.9999998 magnetization augmentation part 34.7874132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8438 0.8438 free energy = -0.671230109692E+03 energy without entropy= -0.671230109692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5116104E-04 (-0.2806722E-04) number of electron 559.9999998 magnetization augmentation part 34.7872261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2337 1.2337 1.2337 free energy = -0.671230058531E+03 energy without entropy= -0.671230058531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1557547E-04 (-0.2250735E-04) number of electron 559.9999998 magnetization augmentation part 34.7871377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1832 1.6157 1.0098 0.9241 free energy = -0.671230042956E+03 energy without entropy= -0.671230042956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1986293E-05 (-0.3778882E-05) number of electron 559.9999998 magnetization augmentation part 34.7871377 magnetization free energy = -0.671230040969E+03 energy without entropy= -0.671230040969E+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 -39.1064 2 -39.1960 3 -38.4826 4 -38.9652 5 -38.5105 6 -38.7460 7 -38.8173 8 -38.6315 9 -43.0613 10 -42.7879 11 -42.9666 12 -43.5446 13 -43.6488 14 -43.6031 15 -43.3456 16 -43.4368 17 -98.3979 18 -98.4295 19 -98.3498 20 -98.7108 21 -98.9518 22 -98.3215 23 -97.9752 24 -97.7763 25 -97.5893 26 -96.9984 27 -96.7978 28 -97.5474 29 -96.9040 30 -96.6492 31 -97.6276 32 -97.1931 33 -78.2081 34 -78.0858 35 -77.9177 36 -78.1706 37 -78.2829 38 -77.8266 39 -77.7076 40 -78.0628 41 -77.7017 42 -78.4792 43 -78.1442 44 -78.6498 45 -78.0781 46 -78.1727 47 -77.7307 48 -78.1276 49 -79.5847 50 -79.4758 51 -78.9639 52 -78.6552 53 -78.7639 54 -79.2344 55 -78.8397 56 -78.4088 57 -78.7598 58 -79.0035 59 -79.4787 60 -77.7293 61 -77.4539 62 -78.6250 63 -77.5061 64 -78.4089 65 -78.0031 66 -78.6530 67 -78.0976 68 -77.3697 69 -77.4580 70 -77.8865 71 -77.3829 72 -78.5627 73 -78.0374 74 -77.5245 75 -77.3330 76 -77.8634 77 -79.0394 78 -78.7442 79 -79.3946 80 -79.0576 81 -79.4439 82 -77.8431 83 -78.4399 84 -78.6561 85 -78.6715 86 -78.8971 87 -42.5390 88 -43.2629 89 -42.6485 90 -43.0587 91 -42.3742 92 -42.4973 93 -42.2983 94 -41.5459 95 -41.9397 96 -41.9247 97 -42.0943 98 -43.1475 99 -42.1039 100 -42.0565 101 -41.9197 102 -41.7959 103 -42.3685 104 -42.5817 105 -41.8725 106 -42.5041 107 -42.7249 108 -42.9655 109 -41.5061 110 -42.0056 111 -42.0151 112 -42.4085 113 -42.2763 114 -42.6302 115 -41.9751 116 -41.9776 117 -42.2578 118 -42.4065 119 -42.5008 120 -43.2402 121 -41.2344 122 -42.5309 123 -41.5228 124 -40.7898 125 -42.0525 126 -42.2873 127 -41.8820 128 -41.5822 129 -42.4140 130 -42.3824 E-fermi : -3.4829 XC(G=0): -4.1580 alpha+bet : -3.3226 Fermi energy: -3.4828528086 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.4323 2.00000 53 -22.4109 2.00000 54 -22.4087 2.00000 55 -22.3730 2.00000 56 -22.3596 2.00000 57 -22.2661 2.00000 58 -22.2218 2.00000 59 -22.1643 2.00000 60 -21.9813 2.00000 61 -21.8373 2.00000 62 -21.7137 2.00000 63 -17.3302 2.00000 64 -17.2374 2.00000 65 -17.2278 2.00000 66 -16.8689 2.00000 67 -16.6660 2.00000 68 -16.4915 2.00000 69 -16.4048 2.00000 70 -16.3248 2.00000 71 -15.4922 2.00000 72 -15.4180 2.00000 73 -15.3722 2.00000 74 -15.3630 2.00000 75 -15.3392 2.00000 76 -15.2769 2.00000 77 -15.2146 2.00000 78 -15.2047 2.00000 79 -15.1996 2.00000 80 -15.1359 2.00000 81 -15.0830 2.00000 82 -15.0417 2.00000 83 -14.9722 2.00000 84 -14.9585 2.00000 85 -14.9441 2.00000 86 -14.9325 2.00000 87 -14.9109 2.00000 88 -14.8473 2.00000 89 -14.8392 2.00000 90 -14.8068 2.00000 91 -14.7737 2.00000 92 -14.7533 2.00000 93 -14.7335 2.00000 94 -14.7063 2.00000 95 -13.0578 2.00000 96 -13.0058 2.00000 97 -12.6897 2.00000 98 -12.6220 2.00000 99 -12.5648 2.00000 100 -12.4556 2.00000 101 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3.1797 0.00000 301 3.2166 0.00000 302 3.2367 0.00000 303 3.2527 0.00000 304 3.3285 0.00000 305 3.3776 0.00000 306 3.3923 0.00000 307 3.4234 0.00000 308 3.4780 0.00000 309 3.4864 0.00000 310 3.5402 0.00000 311 3.5943 0.00000 312 3.6112 0.00000 313 3.6300 0.00000 314 3.6380 0.00000 315 3.6683 0.00000 316 3.7022 0.00000 317 3.7589 0.00000 318 3.7713 0.00000 319 3.8179 0.00000 320 3.8531 0.00000 321 3.9199 0.00000 322 3.9390 0.00000 323 3.9961 0.00000 324 4.0185 0.00000 325 4.0299 0.00000 326 4.0586 0.00000 327 4.1060 0.00000 328 4.1322 0.00000 329 4.1691 0.00000 330 4.2024 0.00000 331 4.2440 0.00000 332 4.2599 0.00000 333 4.2764 0.00000 334 4.2909 0.00000 335 4.3246 0.00000 336 4.3437 0.00000 337 4.3886 0.00000 338 4.4087 0.00000 339 4.4277 0.00000 340 4.4386 0.00000 341 4.4678 0.00000 342 4.4757 0.00000 343 4.4930 0.00000 344 4.5368 0.00000 345 4.5648 0.00000 346 4.5805 0.00000 347 4.5999 0.00000 348 4.6195 0.00000 349 4.6335 0.00000 350 4.6654 0.00000 351 4.6828 0.00000 352 4.6942 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-.711E-02 0.121E-01 0.665E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24845 8.21665 3.93675 -0.001364 -0.003577 -0.004701 5.38101 7.90011 6.43842 0.001420 -0.001925 0.003538 5.58334 13.14568 6.01450 0.001361 0.003799 0.003407 5.76639 2.88242 6.71802 -0.000595 -0.006742 0.010497 0.03715 0.09247 6.19493 0.003465 -0.001754 -0.003322 3.69983 0.29993 3.60162 -0.005104 0.009453 0.008540 2.87546 4.80997 4.24477 -0.003605 -0.010692 0.002124 2.73467 10.83601 4.45629 0.002799 -0.005838 0.003560 8.95352 12.22104 4.73582 -0.003753 0.002836 -0.003487 8.83575 4.05081 5.11933 0.002813 0.016807 -0.001997 1.80900 13.12820 1.65757 0.010894 0.006866 -0.008484 1.79472 2.88657 8.53498 0.014220 0.002709 -0.001847 1.69617 7.55879 1.55395 -0.004055 0.000995 0.006742 2.22931 8.10680 8.09776 0.011220 -0.014995 -0.003042 6.55648 5.00878 1.36136 0.003036 -0.000229 -0.002603 5.78336 12.83661 9.46847 -0.010116 -0.011833 -0.008449 8.52156 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0.000129 6.92941 11.29168 10.01932 0.007650 0.003258 -0.006437 7.24820 5.68623 8.49783 0.005181 -0.000403 0.004231 0.53717 11.16412 6.13582 0.001410 0.010461 0.004139 0.74052 5.14004 6.09042 0.003682 -0.001844 0.003752 3.25436 7.37891 2.83104 -0.004909 0.004943 0.005042 4.56402 4.55161 0.98955 -0.007077 0.039189 -0.022616 3.45328 11.89897 1.88368 0.002409 0.000836 0.010644 8.58084 4.68807 1.45422 0.002163 0.012578 0.001672 8.58063 9.78108 1.47233 -0.002881 0.006289 0.005595 1.34896 5.28873 1.90392 0.000229 -0.008526 -0.003922 0.53260 11.65849 1.29965 -0.015925 0.003713 0.000522 9.33016 7.00545 1.72441 0.004589 0.002751 -0.000416 1.36250 9.45742 1.95055 0.015800 -0.010794 0.014549 4.19299 2.13582 0.53752 0.000172 -0.027606 -0.031614 3.53433 14.26302 1.92805 0.001464 -0.008186 0.001313 6.24015 3.01024 1.65014 0.045125 -0.004710 -0.002402 5.68347 13.00968 1.81606 -0.020683 0.010111 0.000580 9.22874 5.51438 3.64398 -0.002496 0.004711 0.005758 0.00167 10.72032 3.48028 -0.009647 -0.018508 0.005875 4.09701 2.95536 2.83156 -0.023565 0.004231 0.024060 4.34517 13.01628 3.85585 -0.007031 -0.004634 -0.007705 8.34908 1.45749 0.17637 0.009118 0.004836 0.006811 4.83475 14.50913 9.94852 -0.009077 0.016524 -0.009113 0.71022 2.88872 4.28814 -0.013630 0.014916 0.000397 1.06711 13.41120 3.83206 -0.006474 -0.002889 -0.014942 6.89883 6.74633 0.38750 0.001777 0.009057 -0.002812 5.08990 8.75879 0.56375 -0.001460 -0.008655 -0.005084 1.44661 0.77735 22.85742 0.003501 -0.004165 0.003944 0.99578 14.34839 0.34297 -0.003388 -0.000786 0.006691 7.36797 2.90701 4.16806 -0.004969 0.000080 -0.003609 7.68772 13.39268 3.61560 -0.001063 0.023702 0.010148 5.05541 0.19802 7.94985 0.000848 -0.000288 -0.000401 9.35376 7.53449 8.37738 -0.004811 -0.007804 0.004993 0.56660 6.25823 8.91315 -0.005262 0.010852 -0.002273 3.73673 7.72648 0.09161 0.004244 0.000779 -0.002896 3.24920 6.21423 0.03369 0.010704 -0.005890 0.005285 6.65258 10.66262 4.70659 -0.003456 -0.003440 0.001398 6.67073 5.50296 5.37216 0.000537 -0.001998 0.001985 7.52692 10.37910 6.01019 -0.005278 -0.005621 0.000504 7.29339 5.48631 6.93181 0.001324 0.005148 0.001216 2.46016 14.97911 8.27526 -0.011690 -0.006792 0.001955 2.62534 0.71561 9.55933 0.003279 0.007526 0.002324 1.32338 14.97258 9.31016 0.006495 -0.005877 -0.005376 3.84271 1.74498 9.72207 -0.004955 0.001002 -0.001767 7.78743 11.38484 9.52280 0.012417 -0.000241 0.002972 7.97400 5.09909 8.81152 0.000240 -0.000513 -0.003898 6.46126 10.49065 9.63885 -0.008488 -0.005220 -0.001212 6.41045 5.30992 8.86904 -0.005697 -0.000556 -0.000893 0.25702 10.21985 6.19076 0.001140 -0.004347 0.005320 0.87049 6.09904 5.90187 -0.000258 -0.004656 0.001504 0.31776 11.50479 7.04952 0.000309 -0.002065 -0.005137 1.23119 4.97439 6.93130 -0.000313 -0.000824 0.003602 3.70901 8.16630 3.23397 0.010233 -0.004731 0.005161 4.01869 6.76553 2.69194 -0.002239 0.009896 0.000419 7.68908 1.88947 0.75945 -0.005938 0.001266 -0.005888 7.91331 1.40431 22.31024 0.000822 0.007791 0.000370 5.05647 15.21720 9.25961 -0.001103 -0.004761 0.004964 3.84221 14.51604 9.94278 -0.002098 -0.005913 0.004331 1.35608 2.58020 4.97817 0.009663 -0.008105 0.004986 1.78020 13.62068 4.49862 0.005748 0.004614 0.007024 0.52206 2.07664 3.74251 -0.006978 -0.012673 -0.002418 0.71742 14.35874 3.62422 0.008314 -0.004898 0.020931 6.27481 7.52439 0.40286 -0.007677 0.006246 0.006584 5.15079 9.05710 1.51705 0.007145 -0.001676 0.007321 7.78333 7.09292 0.66058 0.001911 -0.003251 -0.000822 5.25610 9.56717 0.04560 -0.003293 0.002665 -0.000819 0.62896 1.24367 0.15418 -0.003888 0.000376 -0.008881 0.04940 14.26376 0.14540 -0.000965 0.004718 -0.005773 2.23056 1.27003 0.17471 0.004423 0.008532 -0.006579 1.24378 15.34119 0.20552 0.001104 -0.006288 0.001275 7.28841 1.94733 4.40932 -0.002062 -0.006902 0.000176 7.53431 14.32616 3.88260 0.002115 -0.023558 -0.011548 6.94252 2.97850 3.27000 0.000390 0.002457 -0.002145 6.99351 13.18556 2.91969 -0.002185 0.000678 -0.010371 5.83153 0.04258 7.35999 -0.006294 -0.003011 -0.003808 4.29402 15.99039 7.37684 0.000841 0.003062 -0.009113 ----------------------------------------------------------------------------------- total drift: -0.024510 -0.004357 -0.022914 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8032689779 eV energy without entropy= -680.8032689779 energy(sigma->0) = -680.80326898 d Force = 0.5927499E-03[ 0.395E-03, 0.790E-03] d Energy = 0.5887623E-03 0.399E-05 d Force = 0.3714119E+01[ 0.372E+01, 0.371E+01] d Ewald = 0.3714118E+01 0.137E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000589 1 .order -0.000593 -0.000790 -0.000395 (g-gl).g = 0.236E-02 g.g = 0.303E-02 gl.gl = 0.367E-02 g(Force) = 0.303E-02 g(Stress)= 0.000E+00 ortho =-0.100E-04 gamma = 0.64236 trial = 0.26140 opt step = 0.52339 (harmonic = 0.52339) maximal distance =0.00525212 next E = -680.803471 (d E = -0.00079) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7202042E-03 (-0.4202346E-01) number of electron 559.9999999 magnetization augmentation part 34.7865929 magnetization free energy = -0.671229322752E+03 energy without entropy= -0.671229322752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9537061E-03 (-0.1108036E-02) number of electron 559.9999999 magnetization augmentation part 34.7870449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8512 0.8512 free energy = -0.671230276458E+03 energy without entropy= -0.671230276458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5054798E-04 (-0.2821913E-04) number of electron 559.9999999 magnetization augmentation part 34.7868492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2358 1.2358 1.2358 free energy = -0.671230225910E+03 energy without entropy= -0.671230225910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1192927E-04 (-0.2358047E-04) number of electron 559.9999999 magnetization augmentation part 34.7867609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1824 1.6069 0.9702 0.9702 free energy = -0.671230213980E+03 energy without entropy= -0.671230213980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2283115E-05 (-0.4057620E-05) number of electron 559.9999999 magnetization augmentation part 34.7867609 magnetization free energy = -0.671230211697E+03 energy without entropy= -0.671230211697E+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 -39.1070 2 -39.1965 3 -38.4838 4 -38.9650 5 -38.5107 6 -38.7471 7 -38.8173 8 -38.6309 9 -43.0623 10 -42.7855 11 -42.9643 12 -43.5479 13 -43.6465 14 -43.6026 15 -43.3448 16 -43.4385 17 -98.3992 18 -98.4299 19 -98.3502 20 -98.7113 21 -98.9514 22 -98.3214 23 -97.9757 24 -97.7746 25 -97.5896 26 -96.9982 27 -96.7966 28 -97.5497 29 -96.9040 30 -96.6493 31 -97.6274 32 -97.1945 33 -78.2093 34 -78.0844 35 -77.9166 36 -78.1713 37 -78.2845 38 -77.8270 39 -77.7088 40 -78.0678 41 -77.7019 42 -78.4785 43 -78.1425 44 -78.6531 45 -78.0812 46 -78.1678 47 -77.7329 48 -78.1275 49 -79.5859 50 -79.4722 51 -78.9644 52 -78.6556 53 -78.7677 54 -79.2370 55 -78.8397 56 -78.4093 57 -78.7596 58 -79.0038 59 -79.4767 60 -77.7364 61 -77.4504 62 -78.6225 63 -77.5113 64 -78.4087 65 -78.0008 66 -78.6547 67 -78.0948 68 -77.3661 69 -77.4569 70 -77.8813 71 -77.3824 72 -78.5600 73 -78.0358 74 -77.5259 75 -77.3324 76 -77.8617 77 -79.0421 78 -78.7400 79 -79.3960 80 -79.0568 81 -79.4443 82 -77.8437 83 -78.4401 84 -78.6546 85 -78.6725 86 -78.8979 87 -42.5400 88 -43.2654 89 -42.6413 90 -43.0497 91 -42.3731 92 -42.5015 93 -42.2987 94 -41.5470 95 -41.9512 96 -41.9242 97 -42.0957 98 -43.1491 99 -42.1038 100 -42.0595 101 -41.9176 102 -41.7989 103 -42.3739 104 -42.5823 105 -41.8700 106 -42.5062 107 -42.7163 108 -42.9607 109 -41.4981 110 -42.0086 111 -42.0215 112 -42.4130 113 -42.2664 114 -42.6322 115 -41.9642 116 -41.9800 117 -42.2558 118 -42.4056 119 -42.4997 120 -43.2401 121 -41.2372 122 -42.5342 123 -41.5307 124 -40.7877 125 -42.0540 126 -42.2845 127 -41.8827 128 -41.5869 129 -42.4179 130 -42.3858 E-fermi : -3.4838 XC(G=0): -4.1578 alpha+bet : -3.3226 Fermi energy: -3.4838124139 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9213 2.00000 2 -31.8375 2.00000 3 -31.6934 2.00000 4 -31.5526 2.00000 5 -31.4597 2.00000 6 -31.3684 2.00000 7 -31.2511 2.00000 8 -31.2357 2.00000 9 -27.3897 2.00000 10 -27.0907 2.00000 11 -26.8767 2.00000 12 -26.7424 2.00000 13 -26.7036 2.00000 14 -26.6552 2.00000 15 -26.2769 2.00000 16 -26.2007 2.00000 17 -24.2832 2.00000 18 -24.1441 2.00000 19 -24.0839 2.00000 20 -23.9591 2.00000 21 -23.9290 2.00000 22 -23.8861 2.00000 23 -23.7777 2.00000 24 -23.7461 2.00000 25 -23.6370 2.00000 26 -23.5826 2.00000 27 -23.4697 2.00000 28 -23.4673 2.00000 29 -23.4227 2.00000 30 -23.4171 2.00000 31 -23.3938 2.00000 32 -23.3926 2.00000 33 -23.2338 2.00000 34 -23.2242 2.00000 35 -23.1948 2.00000 36 -23.1652 2.00000 37 -23.0819 2.00000 38 -23.0142 2.00000 39 -22.9679 2.00000 40 -22.9125 2.00000 41 -22.8975 2.00000 42 -22.8697 2.00000 43 -22.7345 2.00000 44 -22.6683 2.00000 45 -22.6004 2.00000 46 -22.5954 2.00000 47 -22.5871 2.00000 48 -22.5660 2.00000 49 -22.5144 2.00000 50 -22.5066 2.00000 51 -22.4858 2.00000 52 -22.4365 2.00000 53 -22.4130 2.00000 54 -22.4065 2.00000 55 -22.3701 2.00000 56 -22.3610 2.00000 57 -22.2685 2.00000 58 -22.2221 2.00000 59 -22.1616 2.00000 60 -21.9825 2.00000 61 -21.8369 2.00000 62 -21.7118 2.00000 63 -17.3301 2.00000 64 -17.2393 2.00000 65 -17.2288 2.00000 66 -16.8700 2.00000 67 -16.6658 2.00000 68 -16.4915 2.00000 69 -16.4036 2.00000 70 -16.3246 2.00000 71 -15.4927 2.00000 72 -15.4186 2.00000 73 -15.3726 2.00000 74 -15.3635 2.00000 75 -15.3396 2.00000 76 -15.2774 2.00000 77 -15.2147 2.00000 78 -15.2046 2.00000 79 -15.1994 2.00000 80 -15.1359 2.00000 81 -15.0830 2.00000 82 -15.0418 2.00000 83 -14.9731 2.00000 84 -14.9581 2.00000 85 -14.9450 2.00000 86 -14.9334 2.00000 87 -14.9104 2.00000 88 -14.8477 2.00000 89 -14.8391 2.00000 90 -14.8071 2.00000 91 -14.7742 2.00000 92 -14.7543 2.00000 93 -14.7339 2.00000 94 -14.7068 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2.00000 143 -9.4187 2.00000 144 -9.3961 2.00000 145 -9.3649 2.00000 146 -9.3218 2.00000 147 -9.2600 2.00000 148 -9.1931 2.00000 149 -9.1535 2.00000 150 -9.1363 2.00000 151 -9.0979 2.00000 152 -9.0603 2.00000 153 -9.0314 2.00000 154 -8.9554 2.00000 155 -8.9370 2.00000 156 -8.7822 2.00000 157 -8.7589 2.00000 158 -8.5797 2.00000 159 -8.5487 2.00000 160 -8.4994 2.00000 161 -8.3432 2.00000 162 -8.2275 2.00000 163 -8.1779 2.00000 164 -8.1486 2.00000 165 -8.1199 2.00000 166 -7.8655 2.00000 167 -7.8009 2.00000 168 -7.7518 2.00000 169 -7.5901 2.00000 170 -7.5092 2.00000 171 -7.4739 2.00000 172 -7.3106 2.00000 173 -7.2340 2.00000 174 -7.2043 2.00000 175 -7.1489 2.00000 176 -7.1345 2.00000 177 -7.0623 2.00000 178 -7.0010 2.00000 179 -6.9881 2.00000 180 -6.9573 2.00000 181 -6.9303 2.00000 182 -6.8966 2.00000 183 -6.8799 2.00000 184 -6.8471 2.00000 185 -6.8305 2.00000 186 -6.8170 2.00000 187 -6.7585 2.00000 188 -6.7076 2.00000 189 -6.6878 2.00000 190 -6.6644 2.00000 191 -6.6343 2.00000 192 -6.6251 2.00000 193 -6.6026 2.00000 194 -6.5568 2.00000 195 -6.5250 2.00000 196 -6.4813 2.00000 197 -6.4480 2.00000 198 -6.4469 2.00000 199 -6.3812 2.00000 200 -6.3515 2.00000 201 -6.3509 2.00000 202 -6.3091 2.00000 203 -6.2814 2.00000 204 -6.2687 2.00000 205 -6.2434 2.00000 206 -6.2214 2.00000 207 -6.2011 2.00000 208 -6.1625 2.00000 209 -6.1398 2.00000 210 -6.1088 2.00000 211 -6.0752 2.00000 212 -6.0600 2.00000 213 -6.0314 2.00000 214 -6.0064 2.00000 215 -5.9716 2.00000 216 -5.9509 2.00000 217 -5.9141 2.00000 218 -5.8704 2.00000 219 -5.8023 2.00000 220 -5.7759 2.00000 221 -5.7332 2.00000 222 -5.7134 2.00000 223 -5.7007 2.00000 224 -5.6825 2.00000 225 -5.6422 2.00000 226 -5.6322 2.00000 227 -5.6128 2.00000 228 -5.5878 2.00000 229 -5.5755 2.00000 230 -5.5267 2.00000 231 -5.5083 2.00000 232 -5.4768 2.00000 233 -5.4343 2.00000 234 -5.4016 2.00000 235 -5.2941 2.00000 236 -5.2660 2.00000 237 -5.2415 2.00000 238 -5.2231 2.00000 239 -5.2160 2.00000 240 -5.1626 2.00000 241 -5.1243 2.00000 242 -5.0586 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----------------------------------------------------------------------------------------------- 0.505E+02 -.121E+02 0.171E+02 -.682E-12 0.129E-11 -.606E-11 -.505E+02 0.121E+02 -.172E+02 -.620E-02 0.134E-01 0.908E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24880 8.21632 3.93736 -0.000947 -0.004084 -0.004091 5.38149 7.89993 6.43852 0.000997 -0.002734 0.004231 5.58313 13.14594 6.01459 0.000253 0.004634 0.002430 5.76656 2.88225 6.71933 -0.000073 -0.004689 0.009808 0.03648 0.09307 6.19476 0.003819 -0.001611 -0.004171 3.69898 0.30114 3.60100 -0.005043 0.008270 0.007401 2.87533 4.80968 4.24517 -0.004517 -0.010888 0.003229 2.73424 10.83479 4.45619 0.002826 -0.005517 0.001920 8.95348 12.22117 4.73576 -0.003146 0.000868 -0.005666 8.83549 4.05126 5.11974 -0.000114 0.014526 -0.002208 1.80885 13.12766 1.65747 0.013425 0.003619 -0.007022 1.79544 2.88628 8.53507 0.010675 0.005264 -0.004050 1.69679 7.55807 1.55406 -0.006250 0.003959 0.007291 2.22931 8.10666 8.09787 0.014478 -0.012166 -0.001430 6.55631 5.00940 1.36100 0.007580 -0.002061 -0.002083 5.78361 12.83627 9.46825 -0.008050 -0.010893 -0.007346 8.52172 13.46320 7.87112 0.018777 0.006853 0.005592 8.78313 2.66369 8.21073 -0.017994 0.029526 -0.026818 4.18941 10.48256 8.15267 -0.010709 -0.006332 0.016229 3.79417 5.36658 8.09505 0.021068 -0.000726 0.008484 9.52314 5.56106 2.18745 -0.016779 -0.039193 0.009679 0.17572 10.40218 2.01129 0.050469 0.026058 0.002811 4.69362 3.11216 1.48767 -0.015039 -0.054801 -0.004229 4.32763 13.04087 2.37481 0.003911 -0.017314 -0.003531 2.01510 7.95585 5.73661 0.004757 -0.005064 -0.004273 8.31258 8.73940 7.01278 -0.000642 -0.005879 -0.002392 2.78452 14.56977 6.25294 0.004612 0.004588 -0.004490 2.72098 2.14638 6.38413 -0.003381 0.000775 -0.000700 6.56062 0.08283 5.16608 -0.005587 0.006754 0.000894 0.45418 0.11355 3.12819 0.005590 0.001971 -0.005904 5.88163 5.98851 3.49656 -0.003471 0.002934 0.003290 5.36029 9.44945 3.57750 0.002233 -0.000801 -0.000029 4.25785 11.87244 8.72911 -0.003223 0.016417 0.009643 4.73096 4.64682 8.96619 0.001075 0.002230 -0.006543 8.96939 12.12934 8.35747 -0.008153 0.008887 -0.015634 9.48638 3.92928 8.67781 -0.009008 -0.008668 0.001880 7.05514 13.64180 8.23072 -0.001569 -0.005412 0.004221 7.49681 2.45960 8.84996 0.001315 -0.006306 0.015483 9.28431 14.56784 8.44949 -0.000735 -0.008997 0.005295 0.19722 1.59173 8.50006 0.017574 -0.010003 0.010449 5.25387 9.63546 8.73801 0.010996 -0.011554 -0.000603 3.67069 6.81261 8.49071 -0.010904 0.003368 -0.009577 2.84166 9.90653 8.50834 0.017044 0.024889 -0.015330 2.40765 4.76584 8.27261 -0.022652 0.000028 0.004616 8.59735 13.51188 6.36815 0.009328 -0.001932 -0.016587 8.61818 2.73178 6.71263 0.003758 0.006805 0.016207 4.32979 10.56229 6.68313 -0.010475 -0.005586 -0.004846 4.20584 5.29500 6.67398 0.009090 0.009305 0.009778 0.59154 7.23119 8.82684 0.002382 0.005574 -0.003696 2.93181 7.14025 0.00323 0.012108 -0.013990 -0.000192 7.31624 11.06882 5.32321 -0.000726 -0.004774 0.000128 7.43035 5.26640 5.94739 0.014678 -0.002692 0.009875 2.28191 15.20390 9.23261 -0.017137 0.005300 0.018774 2.87154 1.69205 9.71478 0.001768 -0.016619 -0.001185 6.93011 11.29154 10.01920 0.001266 -0.002360 -0.009428 7.24817 5.68590 8.49811 0.010577 0.011705 -0.001743 0.53726 11.16390 6.13558 0.005183 0.037662 0.009246 0.74037 5.14003 6.09090 0.003766 -0.001491 0.002469 3.25405 7.37853 2.83146 0.021109 0.020351 0.018639 4.56403 4.55302 0.98811 -0.009720 0.047731 -0.025810 3.45336 11.89853 1.88319 0.003714 0.000533 0.011442 8.58045 4.68775 1.45460 0.012699 0.023489 0.005799 8.58076 9.78032 1.47233 -0.020200 -0.000641 -0.002227 1.34911 5.28811 1.90439 -0.006350 -0.007843 -0.003659 0.53253 11.65812 1.29944 -0.022573 -0.010698 0.004630 9.33077 7.00527 1.72465 0.001746 0.003548 -0.001183 1.36262 9.45686 1.95080 0.006189 -0.005480 0.013106 4.19321 2.13704 0.53419 0.007238 0.001897 -0.005006 3.53398 14.26231 1.92898 -0.002096 0.001286 0.000059 6.23944 3.01072 1.65003 0.028549 0.005040 -0.008184 5.68313 13.00978 1.81643 -0.009970 0.010314 -0.004167 9.22853 5.51418 3.64444 0.001585 0.009184 -0.008946 0.00157 10.72012 3.48028 -0.012762 -0.021149 -0.001916 4.09510 2.95608 2.82926 -0.027041 0.008028 0.016813 4.34483 13.01477 3.85588 -0.006682 -0.005040 0.005011 8.34970 1.45838 0.17562 -0.000766 0.017128 0.039059 4.83504 14.50917 9.94809 -0.003843 0.003459 0.000671 0.70914 2.88892 4.28854 0.002714 -0.015603 0.004006 1.06668 13.41113 3.83152 -0.010671 -0.003375 -0.020262 6.89953 6.74706 0.38750 0.001409 0.014580 -0.001777 5.08976 8.75851 0.56365 -0.001419 -0.006586 -0.001860 1.44698 0.77702 22.85792 -0.012772 -0.029030 -0.010134 0.99560 14.34781 0.34334 0.011140 0.013284 0.007576 7.36665 2.90764 4.16843 0.001112 0.013566 0.004393 7.68743 13.39264 3.61541 0.007393 0.043707 0.026091 5.05509 0.19765 7.94914 -0.003433 0.004046 0.013025 9.35391 7.53447 8.37803 -0.003391 -0.008522 0.005203 0.56695 6.25815 8.91338 -0.005985 0.005974 -0.001707 3.73750 7.72469 0.09197 -0.012475 -0.011240 -0.003820 3.25046 6.21161 0.03631 0.006116 0.007028 0.005037 6.65245 10.66256 4.70648 0.000057 -0.000964 0.004145 6.67029 5.50278 5.37298 -0.008421 0.000595 -0.004751 7.52670 10.37953 6.01032 -0.005018 -0.004972 -0.000335 7.29336 5.48702 6.93209 0.000734 0.003749 0.004586 2.46021 14.97868 8.27510 -0.006360 -0.013572 -0.026472 2.62602 0.71494 9.55872 0.002738 0.018133 0.003581 1.32369 14.97240 9.30984 0.012623 -0.004640 -0.006972 3.84346 1.74392 9.72076 -0.006356 0.003802 -0.001196 7.78808 11.38483 9.52266 0.013182 -0.000222 0.002259 7.97412 5.09947 8.81215 0.004311 -0.006023 -0.001937 6.46183 10.49037 9.63858 -0.004273 0.001719 0.001559 6.41062 5.31022 8.86966 -0.014613 -0.006223 0.002977 0.25644 10.22040 6.19107 -0.004730 -0.025772 0.006880 0.87062 6.09895 5.90236 -0.000481 -0.002411 0.000187 0.31816 11.50552 7.04923 0.001660 -0.006327 -0.010423 1.23105 4.97445 6.93168 0.000164 -0.002753 0.005513 3.70938 8.16630 3.23462 -0.003102 -0.024386 -0.005992 4.01892 6.76526 2.69264 -0.011100 0.014930 0.001115 7.68944 1.89030 0.75936 0.010894 -0.009669 -0.019842 7.91406 1.40658 22.30977 -0.007555 0.005791 -0.017452 5.05688 15.21682 9.25938 -0.000861 0.003310 -0.002919 3.84266 14.51580 9.94276 -0.007220 -0.004471 0.002404 1.35571 2.58005 4.97872 -0.007933 0.001329 -0.012504 1.78018 13.62061 4.49742 0.009084 0.006021 0.011784 0.52110 2.07609 3.74272 -0.003420 0.006939 0.010187 0.71687 14.35851 3.62367 0.008100 -0.003959 0.021525 6.27543 7.52522 0.40276 -0.005804 0.002704 0.006111 5.15087 9.05698 1.51702 0.006516 -0.003392 0.002966 7.78386 7.09369 0.66122 0.000504 -0.004913 -0.002006 5.25490 9.56707 0.04539 -0.003598 0.001553 -0.000404 0.62935 1.24322 0.15407 -0.011649 0.007205 -0.005319 0.04953 14.26349 0.14556 -0.014606 0.002641 -0.008522 2.23061 1.26993 0.17354 0.028592 0.024620 0.004242 1.24383 15.34086 0.20604 0.000420 -0.014122 0.001727 7.28724 1.94818 4.40943 -0.002863 -0.016823 0.001115 7.53470 14.32668 3.88209 0.004871 -0.038385 -0.015356 6.94136 2.97973 3.27063 -0.003475 0.001248 -0.010229 6.99328 13.18603 2.91989 -0.011799 -0.004404 -0.021089 5.83049 0.04253 7.35875 0.005093 -0.004940 -0.012148 4.29336 15.99054 7.37673 -0.005924 0.000459 -0.014451 ----------------------------------------------------------------------------------- total drift: -0.033306 0.002080 -0.026349 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8034412218 eV energy without entropy= -680.8034412218 energy(sigma->0) = -680.80344122 d Force = 0.1896044E-03[-0.171E-04, 0.396E-03] d Energy = 0.1722439E-03 0.174E-04 d Force = 0.3727604E+01[ 0.373E+01, 0.373E+01] d Ewald = 0.3727604E+01 0.259E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7083334E-03 (-0.5739476E-01) number of electron 559.9999999 magnetization augmentation part 34.7852154 magnetization free energy = -0.671229505647E+03 energy without entropy= -0.671229505647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1284578E-02 (-0.1486593E-02) number of electron 559.9999999 magnetization augmentation part 34.7860512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8097 0.8097 free energy = -0.671230790225E+03 energy without entropy= -0.671230790225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6607082E-04 (-0.3680432E-04) number of electron 559.9999999 magnetization augmentation part 34.7857495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2699 1.2027 1.3371 free energy = -0.671230724154E+03 energy without entropy= -0.671230724154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1959765E-04 (-0.3773513E-04) number of electron 559.9999999 magnetization augmentation part 34.7855016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2130 1.8321 0.9034 0.9034 free energy = -0.671230704556E+03 energy without entropy= -0.671230704556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4110545E-05 (-0.6395724E-05) number of electron 559.9999999 magnetization augmentation part 34.7855016 magnetization free energy = -0.671230700446E+03 energy without entropy= -0.671230700446E+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 -39.1055 2 -39.1968 3 -38.4845 4 -38.9657 5 -38.5108 6 -38.7491 7 -38.8176 8 -38.6301 9 -43.0627 10 -42.7846 11 -42.9638 12 -43.5496 13 -43.6434 14 -43.6036 15 -43.3428 16 -43.4384 17 -98.3995 18 -98.4295 19 -98.3506 20 -98.7136 21 -98.9500 22 -98.3207 23 -97.9796 24 -97.7741 25 -97.5902 26 -96.9983 27 -96.7970 28 -97.5520 29 -96.9041 30 -96.6484 31 -97.6263 32 -97.1941 33 -78.2093 34 -78.0882 35 -77.9154 36 -78.1725 37 -78.2827 38 -77.8262 39 -77.7118 40 -78.0647 41 -77.7018 42 -78.4793 43 -78.1453 44 -78.6546 45 -78.0813 46 -78.1684 47 -77.7319 48 -78.1292 49 -79.5876 50 -79.4675 51 -78.9642 52 -78.6562 53 -78.7691 54 -79.2403 55 -78.8389 56 -78.4100 57 -78.7585 58 -79.0046 59 -79.4755 60 -77.7344 61 -77.4497 62 -78.6255 63 -77.5051 64 -78.4056 65 -78.0055 66 -78.6492 67 -78.0936 68 -77.3735 69 -77.4552 70 -77.8774 71 -77.3857 72 -78.5594 73 -78.0339 74 -77.5328 75 -77.3314 76 -77.8614 77 -79.0432 78 -78.7373 79 -79.3976 80 -79.0537 81 -79.4430 82 -77.8437 83 -78.4414 84 -78.6523 85 -78.6742 86 -78.8979 87 -42.5418 88 -43.2681 89 -42.6355 90 -43.0411 91 -42.3717 92 -42.5012 93 -42.2987 94 -41.5485 95 -41.9543 96 -41.9280 97 -42.1004 98 -43.1522 99 -42.1024 100 -42.0621 101 -41.9153 102 -41.7982 103 -42.3683 104 -42.5834 105 -41.8719 106 -42.5081 107 -42.7165 108 -42.9587 109 -41.4999 110 -42.0030 111 -42.0264 112 -42.4158 113 -42.2609 114 -42.6286 115 -41.9566 116 -41.9847 117 -42.2523 118 -42.4023 119 -42.4968 120 -43.2379 121 -41.2371 122 -42.5337 123 -41.5284 124 -40.7897 125 -42.0506 126 -42.2975 127 -41.8808 128 -41.5845 129 -42.4174 130 -42.3859 E-fermi : -3.4850 XC(G=0): -4.1584 alpha+bet : -3.3226 Fermi energy: -3.4850176625 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.4288 2.00000 53 -22.4126 2.00000 54 -22.4037 2.00000 55 -22.3664 2.00000 56 -22.3599 2.00000 57 -22.2667 2.00000 58 -22.2259 2.00000 59 -22.1659 2.00000 60 -21.9841 2.00000 61 -21.8264 2.00000 62 -21.7109 2.00000 63 -17.3290 2.00000 64 -17.2414 2.00000 65 -17.2298 2.00000 66 -16.8697 2.00000 67 -16.6656 2.00000 68 -16.4918 2.00000 69 -16.4038 2.00000 70 -16.3235 2.00000 71 -15.4929 2.00000 72 -15.4188 2.00000 73 -15.3714 2.00000 74 -15.3634 2.00000 75 -15.3383 2.00000 76 -15.2762 2.00000 77 -15.2155 2.00000 78 -15.2052 2.00000 79 -15.2002 2.00000 80 -15.1362 2.00000 81 -15.0834 2.00000 82 -15.0422 2.00000 83 -14.9749 2.00000 84 -14.9576 2.00000 85 -14.9468 2.00000 86 -14.9352 2.00000 87 -14.9097 2.00000 88 -14.8477 2.00000 89 -14.8387 2.00000 90 -14.8072 2.00000 91 -14.7745 2.00000 92 -14.7548 2.00000 93 -14.7340 2.00000 94 -14.7071 2.00000 95 -13.0586 2.00000 96 -13.0080 2.00000 97 -12.6916 2.00000 98 -12.6209 2.00000 99 -12.5654 2.00000 100 -12.4556 2.00000 101 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-.281E-02 -.490E-03 0.593E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24918 8.21589 3.93797 -0.000639 -0.004288 -0.005748 5.38204 7.89968 6.43870 0.001047 -0.002308 0.004278 5.58289 13.14629 6.01473 -0.000255 0.004616 0.002008 5.76675 2.88198 6.72093 0.000503 -0.003662 0.008740 0.03580 0.09372 6.19451 0.004534 -0.000581 -0.004430 3.69796 0.30261 3.60043 -0.006339 0.006929 0.006198 2.87511 4.80920 4.24566 -0.005561 -0.008784 0.003308 2.73380 10.83334 4.45611 0.003307 -0.005059 0.001313 8.95339 12.22134 4.73560 -0.002621 -0.001319 -0.006821 8.83519 4.05199 5.12016 -0.002854 0.010895 -0.002888 1.80888 13.12712 1.65726 0.014224 0.001573 -0.004867 1.79640 2.88604 8.53510 0.003331 0.003756 -0.005356 1.69739 7.55733 1.55428 -0.009448 0.003371 0.007536 2.22952 8.10631 8.09797 0.015713 -0.005067 -0.000316 6.55623 5.01005 1.36058 0.005774 -0.002978 -0.003203 5.78377 12.83572 9.46790 -0.003585 -0.006118 -0.005276 8.52219 13.46381 7.87088 0.002296 -0.013356 0.002908 8.78323 2.66437 8.21122 -0.015357 0.009694 -0.021437 4.18950 10.48238 8.15254 0.003334 0.001993 0.008546 3.79460 5.36655 8.09560 0.012098 0.009505 0.001579 9.52300 5.56033 2.18780 0.005194 -0.007269 0.011645 0.17604 10.40186 2.01114 0.016715 -0.008162 0.007970 4.69224 3.11303 1.48553 0.022381 -0.026452 -0.001543 4.32757 13.04002 2.37509 -0.018230 -0.009547 0.002312 2.01502 7.95544 5.73707 0.005133 -0.004986 -0.005135 8.31284 8.73995 7.01334 -0.000749 -0.004936 -0.002560 2.78386 14.57025 6.25179 0.005091 0.005195 -0.005461 2.72084 2.14680 6.38367 -0.001579 0.000796 -0.000869 6.55947 0.08393 5.16591 -0.005659 0.005066 0.001194 0.45242 0.11420 3.12811 0.006832 0.000718 -0.005249 5.88154 5.98786 3.49643 -0.003472 0.002807 0.004487 5.36085 9.44889 3.57751 0.001666 -0.001049 -0.000236 4.25835 11.87243 8.72890 -0.006432 0.012595 0.005356 4.73145 4.64701 8.96672 0.000256 0.000037 -0.003274 8.96998 12.12980 8.35719 -0.009161 0.015913 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-0.012262 4.29254 15.99072 7.37639 -0.005525 0.000640 -0.012351 ----------------------------------------------------------------------------------- total drift: -0.024622 0.002408 -0.023390 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8040038048 eV energy without entropy= -680.8040038048 energy(sigma->0) = -680.80400380 d Force = 0.5765505E-03[ 0.371E-03, 0.783E-03] d Energy = 0.5625831E-03 0.140E-04 d Force = 0.4464702E+01[ 0.447E+01, 0.446E+01] d Ewald = 0.4464704E+01-0.201E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000563 1 .order -0.000577 -0.000783 -0.000371 (g-gl).g = 0.281E-02 g.g = 0.255E-02 gl.gl = 0.303E-02 g(Force) = 0.255E-02 g(Stress)= 0.000E+00 ortho =-0.654E-04 gamma = 0.92789 trial = 0.31380 opt step = 0.59604 (harmonic = 0.59604) maximal distance =0.00569474 next E = -680.804184 (d E = -0.00074) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8843472E-03 (-0.4641233E-01) number of electron 560.0000000 magnetization augmentation part 34.7841536 magnetization free energy = -0.671229820209E+03 energy without entropy= -0.671229820209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1044926E-02 (-0.1213414E-02) number of electron 560.0000000 magnetization augmentation part 34.7849266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8104 0.8104 free energy = -0.671230865136E+03 energy without entropy= -0.671230865136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5410671E-04 (-0.3016535E-04) number of electron 560.0000000 magnetization augmentation part 34.7846544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2652 1.2093 1.3210 free energy = -0.671230811029E+03 energy without entropy= -0.671230811029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1512833E-04 (-0.3097292E-04) number of electron 560.0000000 magnetization augmentation part 34.7844354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2102 1.8267 0.9019 0.9019 free energy = -0.671230795901E+03 energy without entropy= -0.671230795901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3442168E-05 (-0.5189465E-05) number of electron 560.0000000 magnetization augmentation part 34.7844354 magnetization free energy = -0.671230792458E+03 energy without entropy= -0.671230792458E+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 -39.1036 2 -39.1971 3 -38.4849 4 -38.9666 5 -38.5107 6 -38.7514 7 -38.8181 8 -38.6293 9 -43.0628 10 -42.7840 11 -42.9639 12 -43.5510 13 -43.6400 14 -43.6049 15 -43.3408 16 -43.4378 17 -98.3993 18 -98.4290 19 -98.3509 20 -98.7159 21 -98.9485 22 -98.3196 23 -97.9829 24 -97.7741 25 -97.5907 26 -96.9982 27 -96.7973 28 -97.5542 29 -96.9043 30 -96.6480 31 -97.6252 32 -97.1936 33 -78.2092 34 -78.0922 35 -77.9138 36 -78.1736 37 -78.2806 38 -77.8255 39 -77.7142 40 -78.0618 41 -77.7018 42 -78.4804 43 -78.1475 44 -78.6562 45 -78.0814 46 -78.1687 47 -77.7311 48 -78.1308 49 -79.5893 50 -79.4623 51 -78.9637 52 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----------------------------------------------------------------------------------------------- 0.507E+02 -.125E+02 0.173E+02 0.341E-12 -.217E-12 -.204E-11 -.507E+02 0.125E+02 -.174E+02 -.183E-02 -.253E-02 0.507E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24952 8.21551 3.93852 -0.000189 -0.003818 -0.007188 5.38254 7.89946 6.43887 0.001349 -0.001813 0.003866 5.58268 13.14661 6.01486 -0.000083 0.004337 0.001414 5.76692 2.88174 6.72236 0.000593 -0.003230 0.007729 0.03518 0.09430 6.19428 0.003681 -0.000368 -0.004356 3.69705 0.30394 3.59992 -0.007348 0.004791 0.004967 2.87491 4.80877 4.24610 -0.006398 -0.006932 0.003473 2.73341 10.83205 4.45604 0.003631 -0.004656 0.000272 8.95331 12.22148 4.73547 -0.002349 -0.003384 -0.007819 8.83493 4.05264 5.12054 -0.005152 0.007879 -0.003765 1.80891 13.12664 1.65706 0.015311 -0.000264 -0.002651 1.79726 2.88582 8.53513 -0.003644 0.001815 -0.006252 1.69793 7.55666 1.55449 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-0.005536 0.035600 0.005851 6.93881 2.98237 3.27165 -0.005793 -0.000943 -0.014723 6.99245 13.18692 2.91971 0.006056 -0.000496 -0.002771 5.82844 0.04228 7.35579 0.009335 -0.003992 -0.012271 4.29180 15.99087 7.37608 -0.005261 0.000841 -0.010473 ----------------------------------------------------------------------------------- total drift: -0.023658 0.009514 -0.028101 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8041615035 eV energy without entropy= -680.8041615035 energy(sigma->0) = -680.80416150 d Force = 0.1689506E-03[ 0.460E-05, 0.333E-03] d Energy = 0.1576987E-03 0.113E-04 d Force = 0.4021041E+01[ 0.402E+01, 0.402E+01] d Ewald = 0.4021043E+01-0.167E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7191790E-03 (-0.7497182E-01) number of electron 560.0000000 magnetization augmentation part 34.7839658 magnetization free energy = -0.671230076722E+03 energy without entropy= -0.671230076722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1666038E-02 (-0.1906543E-02) number of electron 560.0000000 magnetization augmentation part 34.7843268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8725 0.8725 free energy = -0.671231742760E+03 energy without entropy= -0.671231742760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8943308E-04 (-0.4592188E-04) number of electron 560.0000000 magnetization augmentation part 34.7842888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2590 1.1163 1.4016 free energy = -0.671231653327E+03 energy without entropy= -0.671231653327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2341232E-04 (-0.3980529E-04) number of electron 560.0000000 magnetization augmentation part 34.7843076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1849 1.7067 0.9240 0.9240 free energy = -0.671231629914E+03 energy without entropy= -0.671231629914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4208116E-05 (-0.6689630E-05) number of electron 560.0000000 magnetization augmentation part 34.7843076 magnetization free energy = -0.671231625706E+03 energy without entropy= -0.671231625706E+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 -39.1032 2 -39.1981 3 -38.4861 4 -38.9684 5 -38.5105 6 -38.7540 7 -38.8201 8 -38.6291 9 -43.0628 10 -42.7865 11 -42.9636 12 -43.5507 13 -43.6425 14 -43.6068 15 -43.3402 16 -43.4375 17 -98.3986 18 -98.4282 19 -98.3516 20 -98.7178 21 -98.9486 22 -98.3182 23 -97.9849 24 -97.7755 25 -97.5921 26 -96.9982 27 -96.7984 28 -97.5551 29 -96.9070 30 -96.6465 31 -97.6242 32 -97.1914 33 -78.2111 34 -78.0939 35 -77.9182 36 -78.1705 37 -78.2808 38 -77.8256 39 -77.7089 40 -78.0562 41 -77.7028 42 -78.4856 43 -78.1472 44 -78.6548 45 -78.0795 46 -78.1742 47 -77.7318 48 -78.1342 49 -79.5906 50 -79.4609 51 -78.9635 52 -78.6577 53 -78.7660 54 -79.2441 55 -78.8391 56 -78.4115 57 -78.7569 58 -79.0067 59 -79.4763 60 -77.7320 61 -77.4550 62 -78.6249 63 -77.5005 64 -78.4056 65 -78.0034 66 -78.6436 67 -78.0954 68 -77.3842 69 -77.4564 70 -77.8796 71 -77.3833 72 -78.5615 73 -78.0301 74 -77.5388 75 -77.3318 76 -77.8645 77 -79.0408 78 -78.7386 79 -79.4008 80 -79.0468 81 -79.4383 82 -77.8432 83 -78.4443 84 -78.6514 85 -78.6746 86 -78.8983 87 -42.5469 88 -43.2691 89 -42.6387 90 -43.0286 91 -42.3708 92 -42.5001 93 -42.2995 94 -41.5489 95 -41.9432 96 -41.9370 97 -42.1026 98 -43.1581 99 -42.1015 100 -42.0610 101 -41.9173 102 -41.7963 103 -42.3573 104 -42.5853 105 -41.8746 106 -42.5096 107 -42.7277 108 -42.9623 109 -41.5088 110 -42.0015 111 -42.0236 112 -42.4131 113 -42.2698 114 -42.6263 115 -41.9597 116 -41.9917 117 -42.2459 118 -42.3987 119 -42.4896 120 -43.2342 121 -41.2316 122 -42.5336 123 -41.5200 124 -40.7966 125 -42.0437 126 -42.3062 127 -41.8764 128 -41.5799 129 -42.4110 130 -42.3841 E-fermi : -3.4878 XC(G=0): -4.1629 alpha+bet : -3.3226 Fermi energy: -3.4877847566 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.4249 2.00000 53 -22.4061 2.00000 54 -22.4021 2.00000 55 -22.3624 2.00000 56 -22.3593 2.00000 57 -22.2620 2.00000 58 -22.2249 2.00000 59 -22.1694 2.00000 60 -21.9849 2.00000 61 -21.8180 2.00000 62 -21.7164 2.00000 63 -17.3269 2.00000 64 -17.2448 2.00000 65 -17.2323 2.00000 66 -16.8673 2.00000 67 -16.6652 2.00000 68 -16.4946 2.00000 69 -16.4050 2.00000 70 -16.3212 2.00000 71 -15.4939 2.00000 72 -15.4201 2.00000 73 -15.3700 2.00000 74 -15.3636 2.00000 75 -15.3363 2.00000 76 -15.2743 2.00000 77 -15.2184 2.00000 78 -15.2078 2.00000 79 -15.2030 2.00000 80 -15.1386 2.00000 81 -15.0860 2.00000 82 -15.0447 2.00000 83 -14.9794 2.00000 84 -14.9573 2.00000 85 -14.9512 2.00000 86 -14.9393 2.00000 87 -14.9089 2.00000 88 -14.8483 2.00000 89 -14.8384 2.00000 90 -14.8071 2.00000 91 -14.7750 2.00000 92 -14.7562 2.00000 93 -14.7339 2.00000 94 -14.7075 2.00000 95 -13.0592 2.00000 96 -13.0100 2.00000 97 -12.6908 2.00000 98 -12.6190 2.00000 99 -12.5664 2.00000 100 -12.4556 2.00000 101 -12.1557 2.00000 102 -12.0467 2.00000 103 -11.9537 2.00000 104 -11.7900 2.00000 105 -11.7591 2.00000 106 -11.7515 2.00000 107 -11.7423 2.00000 108 -11.6515 2.00000 109 -11.6109 2.00000 110 -11.5469 2.00000 111 -11.4617 2.00000 112 -11.4282 2.00000 113 -11.4115 2.00000 114 -11.3212 2.00000 115 -11.2440 2.00000 116 -11.1400 2.00000 117 -11.1104 2.00000 118 -11.0809 2.00000 119 -11.0271 2.00000 120 -10.9802 2.00000 121 -10.9448 2.00000 122 -10.8172 2.00000 123 -10.7691 2.00000 124 -10.6945 2.00000 125 -10.5122 2.00000 126 -10.4865 2.00000 127 -10.3607 2.00000 128 -10.3143 2.00000 129 -10.2749 2.00000 130 -10.2232 2.00000 131 -10.1451 2.00000 132 -10.1355 2.00000 133 -10.1063 2.00000 134 -10.0766 2.00000 135 -9.9954 2.00000 136 -9.9333 2.00000 137 -9.8280 2.00000 138 -9.7854 2.00000 139 -9.6571 2.00000 140 -9.5424 2.00000 141 -9.5329 2.00000 142 -9.4365 2.00000 143 -9.4196 2.00000 144 -9.3968 2.00000 145 -9.3641 2.00000 146 -9.3256 2.00000 147 -9.2596 2.00000 148 -9.1936 2.00000 149 -9.1544 2.00000 150 -9.1325 2.00000 151 -9.1040 2.00000 152 -9.0614 2.00000 153 -9.0343 2.00000 154 -8.9550 2.00000 155 -8.9393 2.00000 156 -8.7728 2.00000 157 -8.7579 2.00000 158 -8.5781 2.00000 159 -8.5505 2.00000 160 -8.5056 2.00000 161 -8.3416 2.00000 162 -8.2286 2.00000 163 -8.1790 2.00000 164 -8.1451 2.00000 165 -8.1132 2.00000 166 -7.8702 2.00000 167 -7.7954 2.00000 168 -7.7534 2.00000 169 -7.5908 2.00000 170 -7.5100 2.00000 171 -7.4753 2.00000 172 -7.3119 2.00000 173 -7.2369 2.00000 174 -7.2032 2.00000 175 -7.1494 2.00000 176 -7.1329 2.00000 177 -7.0621 2.00000 178 -7.0014 2.00000 179 -6.9889 2.00000 180 -6.9587 2.00000 181 -6.9295 2.00000 182 -6.8950 2.00000 183 -6.8774 2.00000 184 -6.8472 2.00000 185 -6.8324 2.00000 186 -6.8154 2.00000 187 -6.7602 2.00000 188 -6.7099 2.00000 189 -6.6893 2.00000 190 -6.6661 2.00000 191 -6.6316 2.00000 192 -6.6269 2.00000 193 -6.6048 2.00000 194 -6.5597 2.00000 195 -6.5243 2.00000 196 -6.4806 2.00000 197 -6.4509 2.00000 198 -6.4465 2.00000 199 -6.3816 2.00000 200 -6.3483 2.00000 201 -6.3475 2.00000 202 -6.3089 2.00000 203 -6.2798 2.00000 204 -6.2686 2.00000 205 -6.2411 2.00000 206 -6.2209 2.00000 207 -6.1972 2.00000 208 -6.1610 2.00000 209 -6.1371 2.00000 210 -6.1053 2.00000 211 -6.0716 2.00000 212 -6.0595 2.00000 213 -6.0301 2.00000 214 -6.0071 2.00000 215 -5.9710 2.00000 216 -5.9490 2.00000 217 -5.9148 2.00000 218 -5.8731 2.00000 219 -5.8028 2.00000 220 -5.7756 2.00000 221 -5.7350 2.00000 222 -5.7157 2.00000 223 -5.7029 2.00000 224 -5.6845 2.00000 225 -5.6421 2.00000 226 -5.6313 2.00000 227 -5.6123 2.00000 228 -5.5897 2.00000 229 -5.5772 2.00000 230 -5.5276 2.00000 231 -5.5080 2.00000 232 -5.4787 2.00000 233 -5.4350 2.00000 234 -5.4014 2.00000 235 -5.2939 2.00000 236 -5.2690 2.00000 237 -5.2435 2.00000 238 -5.2227 2.00000 239 -5.2161 2.00000 240 -5.1619 2.00000 241 -5.1216 2.00000 242 -5.0566 2.00000 243 -5.0133 2.00000 244 -4.9437 2.00000 245 -4.9278 2.00000 246 -4.8825 2.00000 247 -4.8566 2.00000 248 -4.8170 2.00000 249 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3.1785 0.00000 301 3.2168 0.00000 302 3.2337 0.00000 303 3.2509 0.00000 304 3.3248 0.00000 305 3.3747 0.00000 306 3.3874 0.00000 307 3.4203 0.00000 308 3.4761 0.00000 309 3.4841 0.00000 310 3.5355 0.00000 311 3.5915 0.00000 312 3.6057 0.00000 313 3.6268 0.00000 314 3.6351 0.00000 315 3.6656 0.00000 316 3.7029 0.00000 317 3.7575 0.00000 318 3.7701 0.00000 319 3.8158 0.00000 320 3.8490 0.00000 321 3.9193 0.00000 322 3.9344 0.00000 323 3.9931 0.00000 324 4.0164 0.00000 325 4.0271 0.00000 326 4.0571 0.00000 327 4.1052 0.00000 328 4.1291 0.00000 329 4.1688 0.00000 330 4.1990 0.00000 331 4.2393 0.00000 332 4.2555 0.00000 333 4.2743 0.00000 334 4.2901 0.00000 335 4.3206 0.00000 336 4.3391 0.00000 337 4.3853 0.00000 338 4.4043 0.00000 339 4.4261 0.00000 340 4.4345 0.00000 341 4.4659 0.00000 342 4.4723 0.00000 343 4.4895 0.00000 344 4.5313 0.00000 345 4.5626 0.00000 346 4.5771 0.00000 347 4.5948 0.00000 348 4.6157 0.00000 349 4.6295 0.00000 350 4.6603 0.00000 351 4.6752 0.00000 352 4.6926 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9229 2.00000 2 -31.8338 2.00000 3 -31.6969 2.00000 4 -31.5554 2.00000 5 -31.4664 2.00000 6 -31.3666 2.00000 7 -31.2510 2.00000 8 -31.2378 2.00000 9 -27.3881 2.00000 10 -27.0933 2.00000 11 -26.8739 2.00000 12 -26.7399 2.00000 13 -26.7047 2.00000 14 -26.6491 2.00000 15 -26.2596 2.00000 16 -26.2057 2.00000 17 -24.2796 2.00000 18 -24.1507 2.00000 19 -24.0846 2.00000 20 -23.9656 2.00000 21 -23.9199 2.00000 22 -23.8914 2.00000 23 -23.7808 2.00000 24 -23.7532 2.00000 25 -23.6356 2.00000 26 -23.5743 2.00000 27 -23.4687 2.00000 28 -23.4565 2.00000 29 -23.4197 2.00000 30 -23.4172 2.00000 31 -23.3940 2.00000 32 -23.3912 2.00000 33 -23.2291 2.00000 34 -23.2258 2.00000 35 -23.1922 2.00000 36 -23.1704 2.00000 37 -23.0854 2.00000 38 -23.0192 2.00000 39 -22.9820 2.00000 40 -22.9016 2.00000 41 -22.8785 2.00000 42 -22.8753 2.00000 43 -22.7306 2.00000 44 -22.6716 2.00000 45 -22.6090 2.00000 46 -22.5931 2.00000 47 -22.5907 2.00000 48 -22.5698 2.00000 49 -22.5156 2.00000 50 -22.5055 2.00000 51 -22.4876 2.00000 52 -22.4248 2.00000 53 -22.4102 2.00000 54 -22.4026 2.00000 55 -22.3589 2.00000 56 -22.3401 2.00000 57 -22.2815 2.00000 58 -22.2255 2.00000 59 -22.1677 2.00000 60 -21.9851 2.00000 61 -21.8181 2.00000 62 -21.7164 2.00000 63 -17.3268 2.00000 64 -17.2456 2.00000 65 -17.2358 2.00000 66 -16.8663 2.00000 67 -16.6586 2.00000 68 -16.5033 2.00000 69 -16.4006 2.00000 70 -16.3145 2.00000 71 -15.4971 2.00000 72 -15.4200 2.00000 73 -15.3695 2.00000 74 -15.3670 2.00000 75 -15.3371 2.00000 76 -15.2736 2.00000 77 -15.2189 2.00000 78 -15.2075 2.00000 79 -15.2025 2.00000 80 -15.1386 2.00000 81 -15.0860 2.00000 82 -15.0441 2.00000 83 -14.9797 2.00000 84 -14.9568 2.00000 85 -14.9510 2.00000 86 -14.9440 2.00000 87 -14.9092 2.00000 88 -14.8505 2.00000 89 -14.8360 2.00000 90 -14.8068 2.00000 91 -14.7855 2.00000 92 -14.7517 2.00000 93 -14.7288 2.00000 94 -14.7046 2.00000 95 -13.0538 2.00000 96 -13.0041 2.00000 97 -12.6763 2.00000 98 -12.6197 2.00000 99 -12.5658 2.00000 100 -12.4562 2.00000 101 -12.1688 2.00000 102 -12.0480 2.00000 103 -11.9549 2.00000 104 -11.7822 2.00000 105 -11.7534 2.00000 106 -11.7481 2.00000 107 -11.7460 2.00000 108 -11.6559 2.00000 109 -11.6062 2.00000 110 -11.5453 2.00000 111 -11.4656 2.00000 112 -11.4419 2.00000 113 -11.4109 2.00000 114 -11.3606 2.00000 115 -11.2380 2.00000 116 -11.1515 2.00000 117 -11.1197 2.00000 118 -11.0804 2.00000 119 -11.0305 2.00000 120 -10.9915 2.00000 121 -10.9381 2.00000 122 -10.7676 2.00000 123 -10.7667 2.00000 124 -10.6841 2.00000 125 -10.5650 2.00000 126 -10.4825 2.00000 127 -10.3602 2.00000 128 -10.2782 2.00000 129 -10.2746 2.00000 130 -10.2180 2.00000 131 -10.1811 2.00000 132 -10.1324 2.00000 133 -10.0981 2.00000 134 -10.0426 2.00000 135 -10.0146 2.00000 136 -9.9512 2.00000 137 -9.8220 2.00000 138 -9.7912 2.00000 139 -9.6617 2.00000 140 -9.5466 2.00000 141 -9.5330 2.00000 142 -9.4736 2.00000 143 -9.4234 2.00000 144 -9.4037 2.00000 145 -9.3436 2.00000 146 -9.3124 2.00000 147 -9.2533 2.00000 148 -9.2122 2.00000 149 -9.1346 2.00000 150 -9.1168 2.00000 151 -9.0874 2.00000 152 -9.0492 2.00000 153 -8.9886 2.00000 154 -8.9431 2.00000 155 -8.9387 2.00000 156 -8.7918 2.00000 157 -8.7649 2.00000 158 -8.6178 2.00000 159 -8.5247 2.00000 160 -8.5061 2.00000 161 -8.3296 2.00000 162 -8.2663 2.00000 163 -8.2234 2.00000 164 -8.1701 2.00000 165 -8.1530 2.00000 166 -7.8763 2.00000 167 -7.6971 2.00000 168 -7.6838 2.00000 169 -7.5235 2.00000 170 -7.4758 2.00000 171 -7.4617 2.00000 172 -7.3303 2.00000 173 -7.2415 2.00000 174 -7.1785 2.00000 175 -7.1339 2.00000 176 -7.1185 2.00000 177 -7.0533 2.00000 178 -7.0355 2.00000 179 -6.9861 2.00000 180 -6.9697 2.00000 181 -6.9451 2.00000 182 -6.9160 2.00000 183 -6.9013 2.00000 184 -6.8717 2.00000 185 -6.8407 2.00000 186 -6.8181 2.00000 187 -6.7452 2.00000 188 -6.7429 2.00000 189 -6.6882 2.00000 190 -6.6599 2.00000 191 -6.6244 2.00000 192 -6.6168 2.00000 193 -6.5715 2.00000 194 -6.5403 2.00000 195 -6.4865 2.00000 196 -6.4596 2.00000 197 -6.4464 2.00000 198 -6.4329 2.00000 199 -6.4010 2.00000 200 -6.3961 2.00000 201 -6.3694 2.00000 202 -6.3332 2.00000 203 -6.3014 2.00000 204 -6.2798 2.00000 205 -6.2556 2.00000 206 -6.2112 2.00000 207 -6.1763 2.00000 208 -6.1612 2.00000 209 -6.1452 2.00000 210 -6.1123 2.00000 211 -6.0897 2.00000 212 -6.0708 2.00000 213 -6.0166 2.00000 214 -6.0110 2.00000 215 -5.9770 2.00000 216 -5.9507 2.00000 217 -5.9299 2.00000 218 -5.8689 2.00000 219 -5.8140 2.00000 220 -5.7764 2.00000 221 -5.7620 2.00000 222 -5.7222 2.00000 223 -5.7033 2.00000 224 -5.6823 2.00000 225 -5.6654 2.00000 226 -5.6442 2.00000 227 -5.6217 2.00000 228 -5.5948 2.00000 229 -5.5817 2.00000 230 -5.5246 2.00000 231 -5.4979 2.00000 232 -5.4685 2.00000 233 -5.4186 2.00000 234 -5.3965 2.00000 235 -5.2954 2.00000 236 -5.2765 2.00000 237 -5.2322 2.00000 238 -5.2286 2.00000 239 -5.2074 2.00000 240 -5.1754 2.00000 241 -5.1119 2.00000 242 -5.0529 2.00000 243 -5.0080 2.00000 244 -4.9633 2.00000 245 -4.9198 2.00000 246 -4.8887 2.00000 247 -4.8274 2.00000 248 -4.8207 2.00000 249 -4.7947 2.00000 250 -4.7684 2.00000 251 -4.7471 2.00000 252 -4.7077 2.00000 253 -4.6905 2.00000 254 -4.6753 2.00000 255 -4.6270 2.00000 256 -4.5974 2.00000 257 -4.5815 2.00000 258 -4.5704 2.00000 259 -4.5552 2.00000 260 -4.5199 2.00000 261 -4.5187 2.00000 262 -4.4980 2.00000 263 -4.4774 2.00000 264 -4.4625 2.00000 265 -4.4113 2.00000 266 -4.3984 2.00000 267 -4.3839 2.00000 268 -4.3721 2.00000 269 -4.3283 2.00000 270 -4.3136 2.00000 271 -4.2314 2.00000 272 -4.2158 2.00000 273 -4.1908 2.00000 274 -4.1261 2.00000 275 -4.1011 2.00000 276 -4.0514 2.00000 277 -4.0475 2.00000 278 -3.8801 2.00000 279 -3.8503 2.00000 280 -3.7359 2.00000 281 1.2447 0.00000 282 1.3774 0.00000 283 1.4374 0.00000 284 1.6628 0.00000 285 1.9111 0.00000 286 2.0524 0.00000 287 2.1234 0.00000 288 2.1645 0.00000 289 2.2975 0.00000 290 2.4160 0.00000 291 2.4486 0.00000 292 2.5039 0.00000 293 2.5898 0.00000 294 2.6762 0.00000 295 2.8269 0.00000 296 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0.135E-02 -.118E-01 0.166E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24993 8.21497 3.93906 -0.001244 -0.003760 -0.006817 5.38317 7.89915 6.43913 0.001606 -0.000284 0.002325 5.58242 13.14708 6.01504 0.000071 0.003620 -0.000108 5.76713 2.88139 6.72426 -0.000763 -0.001387 0.008584 0.03450 0.09500 6.19393 0.002991 -0.000873 -0.002675 3.69580 0.30564 3.59938 -0.007819 0.003336 0.003560 2.87456 4.80812 4.24670 -0.004810 -0.005903 0.003594 2.73300 10.83038 4.45595 0.004095 -0.005113 -0.000144 8.95317 12.22160 4.73516 -0.002084 -0.005794 -0.008659 8.83452 4.05358 5.12094 -0.004498 0.003714 -0.004951 1.80923 13.12604 1.65677 0.005641 -0.004667 -0.002810 1.79825 2.88559 8.53506 -0.010776 0.000520 -0.004948 1.69837 7.55590 1.55487 -0.008288 0.004083 0.006858 2.23024 8.10565 8.09818 0.015163 0.009750 0.001785 6.55615 5.01129 1.35965 0.003851 0.002871 -0.005898 5.78411 12.83458 9.46713 0.005597 0.004637 -0.000763 8.52290 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4.29080 15.99108 7.37551 -0.001363 0.002706 -0.003678 ----------------------------------------------------------------------------------- total drift: -0.025978 0.008064 -0.021437 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8048117629 eV energy without entropy= -680.8048117629 energy(sigma->0) = -680.80481176 d Force = 0.6682664E-03[ 0.360E-03, 0.976E-03] d Energy = 0.6502593E-03 0.180E-04 d Force = 0.3981180E+01[ 0.399E+01, 0.398E+01] d Ewald = 0.3981182E+01-0.228E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000650 1 .order -0.000668 -0.000976 -0.000360 (g-gl).g = 0.238E-02 g.g = 0.262E-02 gl.gl = 0.255E-02 g(Force) = 0.262E-02 g(Stress)= 0.000E+00 ortho = 0.163E-04 gamma = 0.93041 trial = 0.37025 opt step = 0.58690 (harmonic = 0.58690) maximal distance =0.00538511 next E = -680.804935 (d E = -0.00077) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3395937E-03 (-0.2559961E-01) number of electron 560.0000000 magnetization augmentation part 34.7839920 magnetization free energy = -0.671231290321E+03 energy without entropy= -0.671231290321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5679689E-03 (-0.6509958E-03) number of electron 560.0000000 magnetization augmentation part 34.7841494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8818 0.8818 free energy = -0.671231858289E+03 energy without entropy= -0.671231858289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3078599E-04 (-0.1550136E-04) number of electron 560.0000000 magnetization augmentation part 34.7841453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 1.0855 1.4630 free energy = -0.671231827503E+03 energy without entropy= -0.671231827503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5585171E-05 (-0.1384697E-04) number of electron 560.0000000 magnetization augmentation part 34.7841676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1925 1.7275 0.9250 0.9250 free energy = -0.671231821918E+03 energy without entropy= -0.671231821918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8317002E-06 (-0.2311208E-05) number of electron 560.0000000 magnetization augmentation part 34.7841676 magnetization free energy = -0.671231821087E+03 energy without entropy= -0.671231821087E+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 -39.1033 2 -39.1990 3 -38.4872 4 -38.9700 5 -38.5103 6 -38.7561 7 -38.8218 8 -38.6291 9 -43.0628 10 -42.7887 11 -42.9634 12 -43.5502 13 -43.6446 14 -43.6083 15 -43.3401 16 -43.4375 17 -98.3982 18 -98.4276 19 -98.3524 20 -98.7193 21 -98.9492 22 -98.3175 23 -97.9865 24 -97.7762 25 -97.5932 26 -96.9984 27 -96.7991 28 -97.5559 29 -96.9088 30 -96.6460 31 -97.6238 32 -97.1903 33 -78.2126 34 -78.0952 35 -77.9207 36 -78.1687 37 -78.2808 38 -77.8255 39 -77.7059 40 -78.0527 41 -77.7040 42 -78.4888 43 -78.1472 44 -78.6542 45 -78.0785 46 -78.1773 47 -77.7324 48 -78.1363 49 -79.5916 50 -79.4596 51 -78.9635 52 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XC(G=0): -4.1639 alpha+bet : -3.3226 Fermi energy: -3.4885434971 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9238 2.00000 2 -31.8338 2.00000 3 -31.6985 2.00000 4 -31.5571 2.00000 5 -31.4685 2.00000 6 -31.3667 2.00000 7 -31.2508 2.00000 8 -31.2389 2.00000 9 -27.3904 2.00000 10 -27.0954 2.00000 11 -26.8731 2.00000 12 -26.7399 2.00000 13 -26.7051 2.00000 14 -26.6490 2.00000 15 -26.2587 2.00000 16 -26.2053 2.00000 17 -24.2798 2.00000 18 -24.1509 2.00000 19 -24.0885 2.00000 20 -23.9636 2.00000 21 -23.9210 2.00000 22 -23.8916 2.00000 23 -23.7803 2.00000 24 -23.7504 2.00000 25 -23.6357 2.00000 26 -23.5710 2.00000 27 -23.4684 2.00000 28 -23.4679 2.00000 29 -23.4203 2.00000 30 -23.4186 2.00000 31 -23.3961 2.00000 32 -23.3892 2.00000 33 -23.2294 2.00000 34 -23.2262 2.00000 35 -23.1916 2.00000 36 -23.1704 2.00000 37 -23.0859 2.00000 38 -23.0217 2.00000 39 -22.9662 2.00000 40 -22.9040 2.00000 41 -22.8966 2.00000 42 -22.8680 2.00000 43 -22.7407 2.00000 44 -22.6717 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----------------------------------------------------------------------------------------------- 0.504E+02 -.128E+02 0.174E+02 0.455E-12 -.124E-11 -.247E-11 -.504E+02 0.129E+02 -.174E+02 0.199E-02 -.929E-02 0.626E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.25017 8.21466 3.93938 -0.001723 -0.003837 -0.006323 5.38354 7.89898 6.43929 0.001526 0.000722 0.001341 5.58227 13.14736 6.01514 -0.000064 0.003522 -0.000670 5.76726 2.88118 6.72536 -0.001357 -0.000496 0.008735 0.03410 0.09541 6.19372 0.003125 -0.001053 -0.001368 3.69507 0.30664 3.59907 -0.008600 0.002488 0.002625 2.87436 4.80774 4.24705 -0.003840 -0.005062 0.003564 2.73276 10.82941 4.45590 0.003594 -0.005807 -0.000439 8.95308 12.22167 4.73498 -0.001980 -0.007096 -0.009225 8.83428 4.05413 5.12117 -0.004326 0.001351 -0.005263 1.80941 13.12570 1.65661 0.000052 -0.007456 -0.002587 1.79882 2.88545 8.53502 -0.014922 -0.000366 -0.003893 1.69863 7.55545 1.55510 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0.012723 0.000780 6.93631 2.98475 3.27218 0.009447 -0.002754 0.016091 6.99187 13.18771 2.91947 0.002954 -0.004744 -0.005418 5.82682 0.04194 7.35272 -0.010930 0.001977 0.007716 4.29021 15.99120 7.37518 0.000880 0.003762 0.000394 ----------------------------------------------------------------------------------- total drift: -0.023618 0.007499 -0.022360 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8048994485 eV energy without entropy= -680.8048994485 energy(sigma->0) = -680.80489945 d Force = 0.1013090E-03[-0.825E-05, 0.211E-03] d Energy = 0.8768565E-04 0.136E-04 d Force = 0.2333424E+01[ 0.233E+01, 0.233E+01] d Ewald = 0.2333423E+01 0.751E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7488253E-03 (-0.8898997E-01) number of electron 560.0000000 magnetization augmentation part 34.7855898 magnetization free energy = -0.671231073093E+03 energy without entropy= -0.671231073093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1941648E-02 (-0.2209361E-02) number of electron 560.0000000 magnetization augmentation part 34.7850727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8703 0.8703 free energy = -0.671233014741E+03 energy without entropy= -0.671233014741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1039661E-03 (-0.5170511E-04) number of electron 560.0000000 magnetization augmentation part 34.7853890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2909 1.1313 1.4505 free energy = -0.671232910775E+03 energy without entropy= -0.671232910775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2723971E-04 (-0.4721082E-04) number of electron 560.0000000 magnetization augmentation part 34.7858255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2168 1.7891 0.9306 0.9306 free energy = -0.671232883535E+03 energy without entropy= -0.671232883535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4523114E-05 (-0.8226177E-05) number of electron 560.0000000 magnetization augmentation part 34.7858255 magnetization free energy = -0.671232879012E+03 energy without entropy= -0.671232879012E+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 -39.1031 2 -39.1989 3 -38.4890 4 -38.9709 5 -38.5126 6 -38.7575 7 -38.8223 8 -38.6279 9 -43.0644 10 -42.7893 11 -42.9613 12 -43.5539 13 -43.6467 14 -43.6073 15 -43.3424 16 -43.4386 17 -98.3985 18 -98.4284 19 -98.3531 20 -98.7193 21 -98.9492 22 -98.3163 23 -97.9822 24 -97.7777 25 -97.5926 26 -96.9964 27 -96.7990 28 -97.5585 29 -96.9115 30 -96.6454 31 -97.6233 32 -97.1899 33 -78.2160 34 -78.0951 35 -77.9156 36 -78.1670 37 -78.2823 38 -77.8253 39 -77.7106 40 -78.0608 41 -77.7073 42 -78.4894 43 -78.1430 44 -78.6575 45 -78.0799 46 -78.1749 47 -77.7335 48 -78.1346 49 -79.5910 50 -79.4579 51 -78.9634 52 -78.6581 53 -78.7642 54 -79.2461 55 -78.8417 56 -78.4125 57 -78.7548 58 -79.0077 59 -79.4764 60 -77.7327 61 -77.4546 62 -78.6229 63 -77.5002 64 -78.4053 65 -77.9989 66 -78.6492 67 -78.0960 68 -77.3733 69 -77.4583 70 -77.8881 71 -77.3861 72 -78.5625 73 -78.0294 74 -77.5360 75 -77.3331 76 -77.8688 77 -79.0374 78 -78.7426 79 -79.4028 80 -79.0439 81 -79.4353 82 -77.8418 83 -78.4458 84 -78.6552 85 -78.6758 86 -78.9009 87 -42.5484 88 -43.2687 89 -42.6478 90 -43.0200 91 -42.3704 92 -42.5025 93 -42.3012 94 -41.5446 95 -41.9360 96 -41.9410 97 -42.0947 98 -43.1611 99 -42.1051 100 -42.0576 101 -41.9234 102 -41.7966 103 -42.3588 104 -42.5844 105 -41.8698 106 -42.5090 107 -42.7303 108 -42.9657 109 -41.5130 110 -42.0115 111 -42.0137 112 -42.4059 113 -42.2859 114 -42.6331 115 -41.9713 116 -41.9929 117 -42.2411 118 -42.4016 119 -42.4870 120 -43.2342 121 -41.2277 122 -42.5385 123 -41.5207 124 -40.8004 125 -42.0437 126 -42.2977 127 -41.8812 128 -41.5810 129 -42.4100 130 -42.3844 E-fermi : -3.4869 XC(G=0): -4.1619 alpha+bet : -3.3226 Fermi energy: -3.4869375772 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.1555 2.00000 102 -12.0448 2.00000 103 -11.9523 2.00000 104 -11.7924 2.00000 105 -11.7606 2.00000 106 -11.7529 2.00000 107 -11.7437 2.00000 108 -11.6512 2.00000 109 -11.6116 2.00000 110 -11.5467 2.00000 111 -11.4621 2.00000 112 -11.4277 2.00000 113 -11.4138 2.00000 114 -11.3194 2.00000 115 -11.2441 2.00000 116 -11.1476 2.00000 117 -11.1107 2.00000 118 -11.0801 2.00000 119 -11.0273 2.00000 120 -10.9825 2.00000 121 -10.9444 2.00000 122 -10.8104 2.00000 123 -10.7708 2.00000 124 -10.6968 2.00000 125 -10.5129 2.00000 126 -10.4891 2.00000 127 -10.3612 2.00000 128 -10.3167 2.00000 129 -10.2734 2.00000 130 -10.2227 2.00000 131 -10.1465 2.00000 132 -10.1367 2.00000 133 -10.1065 2.00000 134 -10.0782 2.00000 135 -9.9953 2.00000 136 -9.9342 2.00000 137 -9.8294 2.00000 138 -9.7877 2.00000 139 -9.6597 2.00000 140 -9.5431 2.00000 141 -9.5333 2.00000 142 -9.4369 2.00000 143 -9.4205 2.00000 144 -9.3968 2.00000 145 -9.3643 2.00000 146 -9.3272 2.00000 147 -9.2593 2.00000 148 -9.1939 2.00000 149 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3.1796 0.00000 301 3.2168 0.00000 302 3.2342 0.00000 303 3.2520 0.00000 304 3.3257 0.00000 305 3.3771 0.00000 306 3.3878 0.00000 307 3.4210 0.00000 308 3.4767 0.00000 309 3.4841 0.00000 310 3.5355 0.00000 311 3.5922 0.00000 312 3.6064 0.00000 313 3.6271 0.00000 314 3.6350 0.00000 315 3.6646 0.00000 316 3.7030 0.00000 317 3.7560 0.00000 318 3.7710 0.00000 319 3.8149 0.00000 320 3.8479 0.00000 321 3.9195 0.00000 322 3.9352 0.00000 323 3.9947 0.00000 324 4.0180 0.00000 325 4.0283 0.00000 326 4.0569 0.00000 327 4.1059 0.00000 328 4.1292 0.00000 329 4.1697 0.00000 330 4.1993 0.00000 331 4.2408 0.00000 332 4.2554 0.00000 333 4.2764 0.00000 334 4.2897 0.00000 335 4.3220 0.00000 336 4.3399 0.00000 337 4.3866 0.00000 338 4.4068 0.00000 339 4.4260 0.00000 340 4.4348 0.00000 341 4.4671 0.00000 342 4.4727 0.00000 343 4.4889 0.00000 344 4.5340 0.00000 345 4.5630 0.00000 346 4.5794 0.00000 347 4.5951 0.00000 348 4.6163 0.00000 349 4.6293 0.00000 350 4.6617 0.00000 351 4.6776 0.00000 352 4.6933 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9237 2.00000 2 -31.8336 2.00000 3 -31.6994 2.00000 4 -31.5576 2.00000 5 -31.4699 2.00000 6 -31.3655 2.00000 7 -31.2530 2.00000 8 -31.2405 2.00000 9 -27.3934 2.00000 10 -27.0990 2.00000 11 -26.8744 2.00000 12 -26.7420 2.00000 13 -26.7059 2.00000 14 -26.6498 2.00000 15 -26.2652 2.00000 16 -26.2021 2.00000 17 -24.2803 2.00000 18 -24.1514 2.00000 19 -24.0865 2.00000 20 -23.9649 2.00000 21 -23.9202 2.00000 22 -23.8955 2.00000 23 -23.7790 2.00000 24 -23.7534 2.00000 25 -23.6359 2.00000 26 -23.5714 2.00000 27 -23.4716 2.00000 28 -23.4568 2.00000 29 -23.4278 2.00000 30 -23.4168 2.00000 31 -23.3961 2.00000 32 -23.3896 2.00000 33 -23.2289 2.00000 34 -23.2259 2.00000 35 -23.1872 2.00000 36 -23.1720 2.00000 37 -23.0881 2.00000 38 -23.0224 2.00000 39 -22.9857 2.00000 40 -22.9095 2.00000 41 -22.8806 2.00000 42 -22.8768 2.00000 43 -22.7315 2.00000 44 -22.6719 2.00000 45 -22.6093 2.00000 46 -22.5958 2.00000 47 -22.5923 2.00000 48 -22.5694 2.00000 49 -22.5149 2.00000 50 -22.5068 2.00000 51 -22.4880 2.00000 52 -22.4282 2.00000 53 -22.4107 2.00000 54 -22.4033 2.00000 55 -22.3627 2.00000 56 -22.3412 2.00000 57 -22.2813 2.00000 58 -22.2239 2.00000 59 -22.1629 2.00000 60 -21.9847 2.00000 61 -21.8301 2.00000 62 -21.7145 2.00000 63 -17.3257 2.00000 64 -17.2488 2.00000 65 -17.2372 2.00000 66 -16.8648 2.00000 67 -16.6570 2.00000 68 -16.5075 2.00000 69 -16.4014 2.00000 70 -16.3133 2.00000 71 -15.4978 2.00000 72 -15.4208 2.00000 73 -15.3701 2.00000 74 -15.3670 2.00000 75 -15.3370 2.00000 76 -15.2735 2.00000 77 -15.2217 2.00000 78 -15.2099 2.00000 79 -15.2051 2.00000 80 -15.1407 2.00000 81 -15.0883 2.00000 82 -15.0460 2.00000 83 -14.9830 2.00000 84 -14.9571 2.00000 85 -14.9538 2.00000 86 -14.9463 2.00000 87 -14.9086 2.00000 88 -14.8518 2.00000 89 -14.8358 2.00000 90 -14.8088 2.00000 91 -14.7878 2.00000 92 -14.7541 2.00000 93 -14.7308 2.00000 94 -14.7069 2.00000 95 -13.0545 2.00000 96 -13.0049 2.00000 97 -12.6761 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2.00000 196 -6.4606 2.00000 197 -6.4470 2.00000 198 -6.4326 2.00000 199 -6.4008 2.00000 200 -6.3963 2.00000 201 -6.3705 2.00000 202 -6.3334 2.00000 203 -6.3014 2.00000 204 -6.2785 2.00000 205 -6.2561 2.00000 206 -6.2107 2.00000 207 -6.1767 2.00000 208 -6.1611 2.00000 209 -6.1456 2.00000 210 -6.1113 2.00000 211 -6.0894 2.00000 212 -6.0708 2.00000 213 -6.0191 2.00000 214 -6.0119 2.00000 215 -5.9767 2.00000 216 -5.9507 2.00000 217 -5.9297 2.00000 218 -5.8671 2.00000 219 -5.8151 2.00000 220 -5.7781 2.00000 221 -5.7625 2.00000 222 -5.7237 2.00000 223 -5.7046 2.00000 224 -5.6832 2.00000 225 -5.6650 2.00000 226 -5.6462 2.00000 227 -5.6213 2.00000 228 -5.5951 2.00000 229 -5.5820 2.00000 230 -5.5247 2.00000 231 -5.4987 2.00000 232 -5.4693 2.00000 233 -5.4192 2.00000 234 -5.3974 2.00000 235 -5.2972 2.00000 236 -5.2780 2.00000 237 -5.2327 2.00000 238 -5.2305 2.00000 239 -5.2080 2.00000 240 -5.1755 2.00000 241 -5.1111 2.00000 242 -5.0540 2.00000 243 -5.0100 2.00000 244 -4.9624 2.00000 245 -4.9187 2.00000 246 -4.8893 2.00000 247 -4.8295 2.00000 248 -4.8210 2.00000 249 -4.7962 2.00000 250 -4.7704 2.00000 251 -4.7481 2.00000 252 -4.7077 2.00000 253 -4.6911 2.00000 254 -4.6762 2.00000 255 -4.6284 2.00000 256 -4.5980 2.00000 257 -4.5819 2.00000 258 -4.5719 2.00000 259 -4.5564 2.00000 260 -4.5197 2.00000 261 -4.5183 2.00000 262 -4.4975 2.00000 263 -4.4770 2.00000 264 -4.4621 2.00000 265 -4.4131 2.00000 266 -4.4005 2.00000 267 -4.3856 2.00000 268 -4.3733 2.00000 269 -4.3298 2.00000 270 -4.3132 2.00000 271 -4.2313 2.00000 272 -4.2155 2.00000 273 -4.1910 2.00000 274 -4.1252 2.00000 275 -4.1021 2.00000 276 -4.0522 2.00000 277 -4.0460 2.00000 278 -3.8747 2.00000 279 -3.8513 2.00000 280 -3.7376 2.00000 281 1.2460 0.00000 282 1.3792 0.00000 283 1.4374 0.00000 284 1.6627 0.00000 285 1.9109 0.00000 286 2.0531 0.00000 287 2.1246 0.00000 288 2.1645 0.00000 289 2.2989 0.00000 290 2.4163 0.00000 291 2.4468 0.00000 292 2.5045 0.00000 293 2.5903 0.00000 294 2.6776 0.00000 295 2.8280 0.00000 296 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0.718E-02 0.406E-02 0.536E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.25057 8.21402 3.93983 -0.001858 -0.003775 -0.004504 5.38423 7.89867 6.43960 0.001623 0.000178 0.000953 5.58200 13.14791 6.01532 -0.000573 0.003570 -0.000870 5.76746 2.88080 6.72752 -0.001169 0.002298 0.007890 0.03344 0.09613 6.19332 0.003330 -0.000187 -0.001254 3.69360 0.30848 3.59855 -0.009014 0.002416 -0.000471 2.87392 4.80696 4.24775 -0.002671 -0.004149 0.003302 2.73239 10.82755 4.45580 0.003489 -0.002452 -0.000756 8.95290 12.22167 4.73448 -0.000534 -0.010193 -0.007548 8.83376 4.05515 5.12149 -0.004170 -0.002564 -0.003564 1.80974 13.12493 1.65626 -0.003714 -0.011450 -0.001571 1.79958 2.88520 8.53487 -0.014199 0.003440 -0.002459 1.69898 7.55474 1.55562 -0.000387 0.006485 0.005217 2.23138 8.10535 8.09843 0.008686 0.017536 0.003327 6.55620 5.01249 1.35862 0.004056 0.010988 -0.006910 5.78457 12.83369 9.46641 0.012396 0.012963 0.002270 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15.99149 7.37460 0.000057 0.003401 0.001945 ----------------------------------------------------------------------------------- total drift: -0.016043 0.013602 -0.021093 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8055471887 eV energy without entropy= -680.8055471887 energy(sigma->0) = -680.80554719 d Force = 0.6657557E-03[ 0.373E-03, 0.958E-03] d Energy = 0.6477402E-03 0.180E-04 d Force = 0.2009088E+01[ 0.201E+01, 0.200E+01] d Ewald = 0.2009087E+01 0.827E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000648 1 .order -0.000666 -0.000958 -0.000373 (g-gl).g = 0.262E-02 g.g = 0.250E-02 gl.gl = 0.262E-02 g(Force) = 0.250E-02 g(Stress)= 0.000E+00 ortho =-0.381E-04 gamma = 1.00051 trial = 0.38892 opt step = 0.63731 (harmonic = 0.63731) maximal distance =0.00604588 next E = -680.805684 (d E = -0.00078) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3841734E-03 (-0.3621627E-01) number of electron 560.0000000 magnetization augmentation part 34.7865767 magnetization free energy = -0.671232499361E+03 energy without entropy= -0.671232499361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7960804E-03 (-0.9068720E-03) number of electron 560.0000000 magnetization augmentation part 34.7861825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8716 0.8716 free energy = -0.671233295442E+03 energy without entropy= -0.671233295442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4253416E-04 (-0.2111070E-04) number of electron 560.0000000 magnetization augmentation part 34.7864107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2978 1.1136 1.4821 free energy = -0.671233252908E+03 energy without entropy= -0.671233252908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8151139E-05 (-0.2005950E-04) number of electron 560.0000000 magnetization augmentation part 34.7867127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2194 1.7911 0.9335 0.9335 free energy = -0.671233244757E+03 energy without entropy= -0.671233244757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1473614E-05 (-0.3520206E-05) number of electron 560.0000000 magnetization augmentation part 34.7867127 magnetization free energy = -0.671233243283E+03 energy without entropy= -0.671233243283E+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 -39.1027 2 -39.1984 3 -38.4907 4 -38.9718 5 -38.5148 6 -38.7586 7 -38.8222 8 -38.6268 9 -43.0658 10 -42.7896 11 -42.9598 12 -43.5570 13 -43.6477 14 -43.6061 15 -43.3437 16 -43.4398 17 -98.3993 18 -98.4295 19 -98.3536 20 -98.7194 21 -98.9490 22 -98.3155 23 -97.9794 24 -97.7787 25 -97.5918 26 -96.9950 27 -96.7995 28 -97.5605 29 -96.9137 30 -96.6453 31 -97.6227 32 -97.1895 33 -78.2183 34 -78.0952 35 -77.9127 36 -78.1667 37 -78.2834 38 -77.8256 39 -77.7143 40 -78.0662 41 -77.7096 42 -78.4896 43 -78.1400 44 -78.6594 45 -78.0815 46 -78.1733 47 -77.7340 48 -78.1333 49 -79.5904 50 -79.4558 51 -78.9634 52 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----------------------------------------------------------------------------------------------- 0.504E+02 -.128E+02 0.173E+02 0.412E-12 0.735E-12 -.995E-13 -.504E+02 0.128E+02 -.174E+02 0.526E-02 0.420E-02 0.493E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.25082 8.21361 3.94012 -0.001836 -0.003176 -0.003791 5.38468 7.89847 6.43979 0.001563 -0.000042 0.000843 5.58182 13.14827 6.01543 -0.000849 0.003633 -0.000970 5.76758 2.88056 6.72889 -0.001983 0.003476 0.007772 0.03301 0.09659 6.19306 0.004082 0.000857 -0.001139 3.69265 0.30965 3.59822 -0.009146 0.002930 -0.001599 2.87363 4.80646 4.24819 -0.001233 -0.003372 0.003121 2.73216 10.82636 4.45574 0.003233 -0.002544 -0.001642 8.95278 12.22166 4.73416 0.000748 -0.012738 -0.006594 8.83343 4.05579 5.12170 -0.004087 -0.004677 -0.002645 1.80994 13.12444 1.65604 -0.006238 -0.013875 -0.001079 1.80006 2.88504 8.53478 -0.013774 0.006286 -0.001688 1.69921 7.55429 1.55596 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-0.042676 -0.013840 6.93388 2.98726 3.27324 0.010231 -0.002488 0.017168 6.99133 13.18843 2.91904 -0.000866 -0.009356 -0.009928 5.82473 0.04163 7.34963 -0.003596 0.001450 0.004484 4.28852 15.99168 7.37422 -0.000249 0.003137 0.002832 ----------------------------------------------------------------------------------- total drift: -0.019830 0.011541 -0.015251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8056494313 eV energy without entropy= -680.8056494313 energy(sigma->0) = -680.80564943 d Force = 0.1156821E-03[-0.712E-05, 0.238E-03] d Energy = 0.1022426E-03 0.134E-04 d Force = 0.1288961E+01[ 0.129E+01, 0.129E+01] d Ewald = 0.1288961E+01-0.399E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1143640E-02 (-0.1024357E+00) number of electron 559.9999999 magnetization augmentation part 34.7872063 magnetization free energy = -0.671232101116E+03 energy without entropy= -0.671232101116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2265004E-02 (-0.2581426E-02) number of electron 559.9999999 magnetization augmentation part 34.7868169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8749 0.8749 free energy = -0.671234366121E+03 energy without entropy= -0.671234366121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1206283E-03 (-0.6112370E-04) number of electron 559.9999999 magnetization augmentation part 34.7871198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2817 1.2416 1.3218 free energy = -0.671234245492E+03 energy without entropy= -0.671234245492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2815807E-04 (-0.5336811E-04) number of electron 559.9999999 magnetization augmentation part 34.7874376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1977 1.6710 0.9611 0.9611 free energy = -0.671234217334E+03 energy without entropy= -0.671234217334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5678019E-05 (-0.9348281E-05) number of electron 559.9999999 magnetization augmentation part 34.7874376 magnetization free energy = -0.671234211656E+03 energy without entropy= -0.671234211656E+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 -39.1009 2 -39.1971 3 -38.4912 4 -38.9726 5 -38.5158 6 -38.7596 7 -38.8208 8 -38.6256 9 -43.0676 10 -42.7888 11 -42.9597 12 -43.5595 13 -43.6456 14 -43.6052 15 -43.3421 16 -43.4409 17 -98.3993 18 -98.4302 19 -98.3540 20 -98.7195 21 -98.9475 22 -98.3159 23 -97.9739 24 -97.7793 25 -97.5901 26 -96.9938 27 -96.7987 28 -97.5638 29 -96.9127 30 -96.6456 31 -97.6215 32 -97.1906 33 -78.2180 34 -78.0971 35 -77.9125 36 -78.1695 37 -78.2831 38 -77.8273 39 -77.7130 40 -78.0676 41 -77.7104 42 -78.4864 43 -78.1443 44 -78.6624 45 -78.0830 46 -78.1705 47 -77.7316 48 -78.1321 49 -79.5888 50 -79.4497 51 -78.9628 52 -78.6581 53 -78.7684 54 -79.2475 55 -78.8435 56 -78.4139 57 -78.7524 58 -79.0069 59 -79.4703 60 -77.7337 61 -77.4526 62 -78.6241 63 -77.4945 64 -78.3994 65 -78.0056 66 -78.6491 67 -78.0931 68 -77.3655 69 -77.4589 70 -77.8791 71 -77.3917 72 -78.5607 73 -78.0300 74 -77.5278 75 -77.3350 76 -77.8689 77 -79.0408 78 -78.7402 79 -79.4038 80 -79.0418 81 -79.4349 82 -77.8428 83 -78.4476 84 -78.6583 85 -78.6793 86 -78.9022 87 -42.5461 88 -43.2693 89 -42.6373 90 -43.0036 91 -42.3673 92 -42.5044 93 -42.3000 94 -41.5442 95 -41.9489 96 -41.9375 97 -42.0968 98 -43.1598 99 -42.1069 100 -42.0632 101 -41.9240 102 -41.7993 103 -42.3597 104 -42.5820 105 -41.8660 106 -42.5116 107 -42.7131 108 -42.9548 109 -41.5148 110 -42.0061 111 -42.0193 112 -42.4093 113 -42.2787 114 -42.6345 115 -41.9618 116 -41.9942 117 -42.2354 118 -42.4015 119 -42.4860 120 -43.2329 121 -41.2369 122 -42.5392 123 -41.5262 124 -40.8014 125 -42.0491 126 -42.3089 127 -41.8934 128 -41.5819 129 -42.4153 130 -42.3885 E-fermi : -3.4834 XC(G=0): -4.1580 alpha+bet : -3.3226 Fermi energy: -3.4833661140 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.1458 2.00000 102 -12.0413 2.00000 103 -11.9384 2.00000 104 -11.7958 2.00000 105 -11.7579 2.00000 106 -11.7511 2.00000 107 -11.7388 2.00000 108 -11.6470 2.00000 109 -11.6112 2.00000 110 -11.5430 2.00000 111 -11.4629 2.00000 112 -11.4261 2.00000 113 -11.4121 2.00000 114 -11.3209 2.00000 115 -11.2463 2.00000 116 -11.1425 2.00000 117 -11.1147 2.00000 118 -11.0799 2.00000 119 -11.0310 2.00000 120 -10.9847 2.00000 121 -10.9484 2.00000 122 -10.8160 2.00000 123 -10.7702 2.00000 124 -10.6977 2.00000 125 -10.5181 2.00000 126 -10.4892 2.00000 127 -10.3626 2.00000 128 -10.3154 2.00000 129 -10.2739 2.00000 130 -10.2220 2.00000 131 -10.1453 2.00000 132 -10.1364 2.00000 133 -10.1073 2.00000 134 -10.0795 2.00000 135 -9.9960 2.00000 136 -9.9367 2.00000 137 -9.8303 2.00000 138 -9.7891 2.00000 139 -9.6601 2.00000 140 -9.5408 2.00000 141 -9.5361 2.00000 142 -9.4388 2.00000 143 -9.4215 2.00000 144 -9.3974 2.00000 145 -9.3664 2.00000 146 -9.3254 2.00000 147 -9.2599 2.00000 148 -9.1943 2.00000 149 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3.1811 0.00000 301 3.2165 0.00000 302 3.2355 0.00000 303 3.2520 0.00000 304 3.3262 0.00000 305 3.3780 0.00000 306 3.3902 0.00000 307 3.4220 0.00000 308 3.4771 0.00000 309 3.4868 0.00000 310 3.5399 0.00000 311 3.5926 0.00000 312 3.6099 0.00000 313 3.6287 0.00000 314 3.6372 0.00000 315 3.6665 0.00000 316 3.7039 0.00000 317 3.7571 0.00000 318 3.7733 0.00000 319 3.8156 0.00000 320 3.8491 0.00000 321 3.9212 0.00000 322 3.9380 0.00000 323 3.9960 0.00000 324 4.0196 0.00000 325 4.0290 0.00000 326 4.0572 0.00000 327 4.1061 0.00000 328 4.1299 0.00000 329 4.1719 0.00000 330 4.2007 0.00000 331 4.2432 0.00000 332 4.2565 0.00000 333 4.2782 0.00000 334 4.2892 0.00000 335 4.3250 0.00000 336 4.3413 0.00000 337 4.3885 0.00000 338 4.4113 0.00000 339 4.4268 0.00000 340 4.4367 0.00000 341 4.4694 0.00000 342 4.4763 0.00000 343 4.4900 0.00000 344 4.5397 0.00000 345 4.5641 0.00000 346 4.5809 0.00000 347 4.5960 0.00000 348 4.6192 0.00000 349 4.6320 0.00000 350 4.6639 0.00000 351 4.6807 0.00000 352 4.6952 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2.00000 48 -22.5737 2.00000 49 -22.5126 2.00000 50 -22.5108 2.00000 51 -22.4889 2.00000 52 -22.4217 2.00000 53 -22.4171 2.00000 54 -22.4010 2.00000 55 -22.3637 2.00000 56 -22.3470 2.00000 57 -22.2851 2.00000 58 -22.2255 2.00000 59 -22.1643 2.00000 60 -21.9869 2.00000 61 -21.8338 2.00000 62 -21.7102 2.00000 63 -17.3235 2.00000 64 -17.2534 2.00000 65 -17.2357 2.00000 66 -16.8653 2.00000 67 -16.6541 2.00000 68 -16.5090 2.00000 69 -16.4014 2.00000 70 -16.3131 2.00000 71 -15.4960 2.00000 72 -15.4191 2.00000 73 -15.3684 2.00000 74 -15.3650 2.00000 75 -15.3348 2.00000 76 -15.2715 2.00000 77 -15.2236 2.00000 78 -15.2116 2.00000 79 -15.2066 2.00000 80 -15.1393 2.00000 81 -15.0869 2.00000 82 -15.0443 2.00000 83 -14.9849 2.00000 84 -14.9573 2.00000 85 -14.9545 2.00000 86 -14.9467 2.00000 87 -14.9071 2.00000 88 -14.8527 2.00000 89 -14.8343 2.00000 90 -14.8117 2.00000 91 -14.7904 2.00000 92 -14.7560 2.00000 93 -14.7333 2.00000 94 -14.7096 2.00000 95 -13.0541 2.00000 96 -13.0045 2.00000 97 -12.6768 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2.00000 246 -4.8873 2.00000 247 -4.8302 2.00000 248 -4.8211 2.00000 249 -4.7969 2.00000 250 -4.7707 2.00000 251 -4.7489 2.00000 252 -4.7083 2.00000 253 -4.6904 2.00000 254 -4.6779 2.00000 255 -4.6292 2.00000 256 -4.5983 2.00000 257 -4.5814 2.00000 258 -4.5727 2.00000 259 -4.5568 2.00000 260 -4.5199 2.00000 261 -4.5181 2.00000 262 -4.4978 2.00000 263 -4.4756 2.00000 264 -4.4628 2.00000 265 -4.4139 2.00000 266 -4.4004 2.00000 267 -4.3830 2.00000 268 -4.3751 2.00000 269 -4.3308 2.00000 270 -4.3118 2.00000 271 -4.2310 2.00000 272 -4.2139 2.00000 273 -4.1912 2.00000 274 -4.1250 2.00000 275 -4.1024 2.00000 276 -4.0534 2.00000 277 -4.0402 2.00000 278 -3.8680 2.00000 279 -3.8525 2.00000 280 -3.7397 2.00000 281 1.2461 0.00000 282 1.3793 0.00000 283 1.4373 0.00000 284 1.6628 0.00000 285 1.9095 0.00000 286 2.0538 0.00000 287 2.1250 0.00000 288 2.1642 0.00000 289 2.3001 0.00000 290 2.4157 0.00000 291 2.4462 0.00000 292 2.5031 0.00000 293 2.5907 0.00000 294 2.6786 0.00000 295 2.8284 0.00000 296 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-.761E-03 -.420E-02 0.653E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.25120 8.21288 3.94052 -0.001222 -0.003429 -0.003646 5.38543 7.89815 6.44013 0.001236 -0.000343 0.000842 5.58152 13.14892 6.01559 -0.001930 0.003731 -0.001641 5.76775 2.88023 6.73129 -0.000722 0.003855 0.006926 0.03240 0.09736 6.19262 0.003067 0.002772 0.000560 3.69094 0.31162 3.59765 -0.008623 0.003689 -0.002074 2.87315 4.80559 4.24898 -0.000243 -0.002391 0.001548 2.73184 10.82437 4.45560 0.003306 -0.001883 -0.001248 8.95260 12.22141 4.73352 0.000110 -0.010748 -0.004161 8.83282 4.05676 5.12198 -0.006009 -0.006920 0.001120 1.81017 13.12338 1.65565 -0.007580 -0.012422 0.001743 1.80059 2.88489 8.53459 -0.011274 0.007331 0.000361 1.69964 7.55369 1.55659 0.003417 0.006985 0.003148 2.23287 8.10555 8.09880 -0.004295 0.012736 0.002677 6.55637 5.01412 1.35730 -0.000653 0.007448 -0.003807 5.78546 12.83313 9.46571 0.013536 0.014344 0.001891 8.52418 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7.37367 -0.006593 0.000466 -0.003029 ----------------------------------------------------------------------------------- total drift: -0.018099 0.009173 -0.015281 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8062859925 eV energy without entropy= -680.8062859925 energy(sigma->0) = -680.80628599 d Force = 0.6644267E-03[ 0.262E-03, 0.107E-02] d Energy = 0.6365612E-03 0.279E-04 d Force = 0.1518621E+01[ 0.152E+01, 0.151E+01] d Ewald = 0.1518622E+01-0.870E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000637 1 .order -0.000664 -0.001067 -0.000262 (g-gl).g = 0.255E-02 g.g = 0.270E-02 gl.gl = 0.250E-02 g(Force) = 0.270E-02 g(Stress)= 0.000E+00 ortho =-0.287E-04 gamma = 1.01771 trial = 0.39883 opt step = 0.52891 (harmonic = 0.52891) maximal distance =0.00527731 next E = -680.806357 (d E = -0.00071) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8972424E-04 (-0.1081746E-01) number of electron 559.9999999 magnetization augmentation part 34.7875341 magnetization free energy = -0.671234127610E+03 energy without entropy= -0.671234127610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2417472E-03 (-0.2756788E-03) number of electron 559.9999999 magnetization augmentation part 34.7873589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8758 0.8758 free energy = -0.671234369357E+03 energy without entropy= -0.671234369357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1207889E-04 (-0.6381962E-05) number of electron 559.9999999 magnetization augmentation part 34.7874884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2965 1.1533 1.4397 free energy = -0.671234357278E+03 energy without entropy= -0.671234357278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1179578E-06 (-0.5989834E-05) number of electron 559.9999999 magnetization augmentation part 34.7874884 magnetization free energy = -0.671234357160E+03 energy without entropy= -0.671234357160E+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 -39.0998 2 -39.1963 3 -38.4915 4 -38.9730 5 -38.5161 6 -38.7601 7 -38.8199 8 -38.6251 9 -43.0683 10 -42.7882 11 -42.9601 12 -43.5606 13 -43.6440 14 -43.6047 15 -43.3408 16 -43.4417 17 -98.3994 18 -98.4305 19 -98.3543 20 -98.7195 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102330.84461101276.57523************ 676.96802 -37.81505 573.50502 Hartree111339.02258110497.19399************ 421.10407 -17.90241 279.88729 E(xc) -2505.87826 -2506.56376 -2507.55674 0.80299 0.38678 2.01447 Local ************************207272.54159 -1064.74641 66.75235 -773.87031 n-local -668.78302 -677.98560 -681.36775 5.62424 -0.95858 0.79960 augment 153.89373 156.95746 165.18039 -1.85326 -0.39197 -4.74948 Kinetic 10163.92261 10222.37835 10313.71967 -40.14852 -10.30338 -78.30628 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25493 -10.80747 -8.18026 0.20864 0.26121 0.51685 ------------------------------------------------------------------------------------- Total -5.72065 -2.82222 -2.78841 -2.04024 0.02895 -0.20286 in kB -2.58492 -1.27524 -1.25997 -0.92190 0.01308 -0.09166 external pressure = -1.71 kB Pullay stress = 0.00 kB VOLUME and 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0.497E+01 0.159E+01 0.510E+01 0.117E-03 -.231E-04 0.111E-04 -.570E+02 0.953E+01 -.330E+02 0.633E+02 -.107E+02 0.283E+02 -.629E+01 0.117E+01 0.468E+01 0.154E-03 -.382E-04 0.985E-04 0.546E+02 0.153E+02 -.264E+02 -.608E+02 -.173E+02 0.219E+02 0.621E+01 0.198E+01 0.448E+01 -.273E-03 -.914E-04 0.729E-04 ----------------------------------------------------------------------------------------------- 0.503E+02 -.130E+02 0.173E+02 -.917E-12 -.380E-12 0.323E-11 -.504E+02 0.130E+02 -.173E+02 0.112E-02 0.788E-02 0.305E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.25132 8.21265 3.94065 -0.001107 -0.003165 -0.003531 5.38567 7.89805 6.44024 0.000492 -0.000720 0.000638 5.58142 13.14913 6.01565 -0.002100 0.003699 -0.001684 5.76781 2.88013 6.73207 -0.000765 0.004524 0.007026 0.03220 0.09761 6.19248 0.002463 0.003104 0.000531 3.69038 0.31227 3.59747 -0.009356 0.003069 -0.002470 2.87299 4.80530 4.24924 0.000226 -0.002684 0.001196 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0.15134 -0.015627 0.018704 0.005030 0.04859 14.26199 0.14505 -0.000863 0.002376 -0.003173 2.23366 1.27242 0.16361 0.008729 0.012066 0.001889 1.24515 15.33651 0.21033 0.001573 0.002010 -0.001130 7.27742 1.95357 4.40973 -0.001753 -0.000969 -0.001497 7.53808 14.32930 3.87659 -0.001539 0.013185 -0.000332 6.93209 2.98931 3.27458 -0.006765 0.000548 -0.017760 6.99085 13.18879 2.91842 0.005656 -0.003006 0.000378 5.82287 0.04141 7.34713 0.013714 -0.001886 -0.009789 4.28708 15.99216 7.37349 -0.008782 -0.000340 -0.005058 ----------------------------------------------------------------------------------- total drift: -0.019744 0.000298 -0.010499 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8063232983 eV energy without entropy= -680.8063232983 energy(sigma->0) = -680.80632330 d Force = 0.9708818E-05[-0.661E-04, 0.855E-04] d Energy = 0.3730584E-04-0.276E-04 d Force = 0.4979614E+00[ 0.499E+00, 0.497E+00] d Ewald = 0.4979616E+00-0.166E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.9262301E-04 (-0.2056361E-02) number of electron 559.9999999 magnetization augmentation part 34.7875194 magnetization free energy = -0.671234264655E+03 energy without entropy= -0.671234264655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4602877E-04 (-0.4966050E-04) number of electron 559.9999999 magnetization augmentation part 34.7875682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8470 0.8470 free energy = -0.671234310684E+03 energy without entropy= -0.671234310684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1216045E-05 (-0.8568516E-06) number of electron 559.9999999 magnetization augmentation part 34.7875682 magnetization free energy = -0.671234309468E+03 energy without entropy= -0.671234309468E+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 -39.0996 2 -39.1962 3 -38.4917 4 -38.9731 5 -38.5162 6 -38.7602 7 -38.8198 8 -38.6251 9 -43.0684 10 -42.7882 11 -42.9604 12 -43.5606 13 -43.6437 14 -43.6047 15 -43.3404 16 -43.4420 17 -98.3996 18 -98.4305 19 -98.3545 20 -98.7194 21 -98.9460 22 -98.3157 23 -97.9720 24 -97.7801 25 -97.5893 26 -96.9932 27 -96.7989 28 -97.5646 29 -96.9127 30 -96.6458 31 -97.6204 32 -97.1904 33 -78.2182 34 -78.0974 35 -77.9126 36 -78.1704 37 -78.2832 38 -77.8277 39 -77.7133 40 -78.0679 41 -77.7110 42 -78.4858 43 -78.1452 44 -78.6627 45 -78.0837 46 -78.1697 47 -77.7313 48 -78.1315 49 -79.5882 50 -79.4461 51 -78.9627 52 -78.6577 53 -78.7693 54 -79.2476 55 -78.8440 56 -78.4141 57 -78.7522 58 -79.0063 59 -79.4685 60 -77.7329 61 -77.4535 62 -78.6232 63 -77.4936 64 -78.3975 65 -78.0066 66 -78.6471 67 -78.0926 68 -77.3648 69 -77.4594 70 -77.8758 71 -77.3924 72 -78.5595 73 -78.0302 74 -77.5254 75 -77.3359 76 -77.8684 77 -79.0425 78 -78.7394 79 -79.4043 80 -79.0403 81 -79.4345 82 -77.8435 83 -78.4487 84 -78.6583 85 -78.6800 86 -78.9023 87 -42.5455 88 -43.2689 89 -42.6334 90 -42.9980 91 -42.3668 92 -42.5041 93 -42.2996 94 -41.5442 95 -41.9513 96 -41.9374 97 -42.0983 98 -43.1594 99 -42.1073 100 -42.0640 101 -41.9244 102 -41.7994 103 -42.3592 104 -42.5812 105 -41.8659 106 -42.5117 107 -42.7096 108 -42.9518 109 -41.5148 110 -42.0042 111 -42.0217 112 -42.4114 113 -42.2764 114 -42.6345 115 -41.9590 116 -41.9947 117 -42.2338 118 -42.4009 119 -42.4845 120 -43.2325 121 -41.2391 122 -42.5398 123 -41.5272 124 -40.8025 125 -42.0498 126 -42.3119 127 -41.8945 128 -41.5824 129 -42.4158 130 -42.3889 E-fermi : -3.4829 XC(G=0): -4.1580 alpha+bet : -3.3226 Fermi energy: -3.4828880973 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.4202 2.00000 53 -22.4136 2.00000 54 -22.4000 2.00000 55 -22.3684 2.00000 56 -22.3643 2.00000 57 -22.2676 2.00000 58 -22.2255 2.00000 59 -22.1654 2.00000 60 -21.9878 2.00000 61 -21.8319 2.00000 62 -21.7108 2.00000 63 -17.3225 2.00000 64 -17.2539 2.00000 65 -17.2309 2.00000 66 -16.8661 2.00000 67 -16.6599 2.00000 68 -16.5008 2.00000 69 -16.4059 2.00000 70 -16.3197 2.00000 71 -15.4920 2.00000 72 -15.4184 2.00000 73 -15.3671 2.00000 74 -15.3611 2.00000 75 -15.3328 2.00000 76 -15.2711 2.00000 77 -15.2236 2.00000 78 -15.2125 2.00000 79 -15.2076 2.00000 80 -15.1382 2.00000 81 -15.0859 2.00000 82 -15.0437 2.00000 83 -14.9852 2.00000 84 -14.9575 2.00000 85 -14.9542 2.00000 86 -14.9435 2.00000 87 -14.9063 2.00000 88 -14.8516 2.00000 89 -14.8355 2.00000 90 -14.8125 2.00000 91 -14.7800 2.00000 92 -14.7610 2.00000 93 -14.7388 2.00000 94 -14.7128 2.00000 95 -13.0586 2.00000 96 -13.0099 2.00000 97 -12.6916 2.00000 98 -12.6154 2.00000 99 -12.5687 2.00000 100 -12.4568 2.00000 101 -12.1433 2.00000 102 -12.0406 2.00000 103 -11.9345 2.00000 104 -11.7967 2.00000 105 -11.7571 2.00000 106 -11.7502 2.00000 107 -11.7378 2.00000 108 -11.6457 2.00000 109 -11.6107 2.00000 110 -11.5416 2.00000 111 -11.4634 2.00000 112 -11.4258 2.00000 113 -11.4118 2.00000 114 -11.3219 2.00000 115 -11.2468 2.00000 116 -11.1410 2.00000 117 -11.1152 2.00000 118 -11.0801 2.00000 119 -11.0313 2.00000 120 -10.9854 2.00000 121 -10.9496 2.00000 122 -10.8175 2.00000 123 -10.7688 2.00000 124 -10.6975 2.00000 125 -10.5190 2.00000 126 -10.4880 2.00000 127 -10.3630 2.00000 128 -10.3147 2.00000 129 -10.2742 2.00000 130 -10.2216 2.00000 131 -10.1445 2.00000 132 -10.1358 2.00000 133 -10.1076 2.00000 134 -10.0793 2.00000 135 -9.9964 2.00000 136 -9.9370 2.00000 137 -9.8307 2.00000 138 -9.7891 2.00000 139 -9.6589 2.00000 140 -9.5395 2.00000 141 -9.5366 2.00000 142 -9.4392 2.00000 143 -9.4219 2.00000 144 -9.3979 2.00000 145 -9.3671 2.00000 146 -9.3242 2.00000 147 -9.2602 2.00000 148 -9.1945 2.00000 149 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3.1812 0.00000 301 3.2163 0.00000 302 3.2361 0.00000 303 3.2511 0.00000 304 3.3261 0.00000 305 3.3777 0.00000 306 3.3910 0.00000 307 3.4220 0.00000 308 3.4769 0.00000 309 3.4869 0.00000 310 3.5403 0.00000 311 3.5921 0.00000 312 3.6103 0.00000 313 3.6291 0.00000 314 3.6378 0.00000 315 3.6668 0.00000 316 3.7038 0.00000 317 3.7568 0.00000 318 3.7736 0.00000 319 3.8161 0.00000 320 3.8495 0.00000 321 3.9207 0.00000 322 3.9385 0.00000 323 3.9949 0.00000 324 4.0197 0.00000 325 4.0293 0.00000 326 4.0568 0.00000 327 4.1044 0.00000 328 4.1301 0.00000 329 4.1726 0.00000 330 4.2007 0.00000 331 4.2441 0.00000 332 4.2570 0.00000 333 4.2783 0.00000 334 4.2894 0.00000 335 4.3252 0.00000 336 4.3404 0.00000 337 4.3881 0.00000 338 4.4119 0.00000 339 4.4270 0.00000 340 4.4373 0.00000 341 4.4698 0.00000 342 4.4775 0.00000 343 4.4903 0.00000 344 4.5402 0.00000 345 4.5639 0.00000 346 4.5804 0.00000 347 4.5962 0.00000 348 4.6196 0.00000 349 4.6329 0.00000 350 4.6635 0.00000 351 4.6817 0.00000 352 4.6948 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9211 2.00000 2 -31.8302 2.00000 3 -31.7017 2.00000 4 -31.5550 2.00000 5 -31.4724 2.00000 6 -31.3627 2.00000 7 -31.2566 2.00000 8 -31.2431 2.00000 9 -27.3913 2.00000 10 -27.1028 2.00000 11 -26.8768 2.00000 12 -26.7443 2.00000 13 -26.7076 2.00000 14 -26.6494 2.00000 15 -26.2765 2.00000 16 -26.2010 2.00000 17 -24.2691 2.00000 18 -24.1493 2.00000 19 -24.0749 2.00000 20 -23.9666 2.00000 21 -23.9109 2.00000 22 -23.8975 2.00000 23 -23.7808 2.00000 24 -23.7522 2.00000 25 -23.6343 2.00000 26 -23.5672 2.00000 27 -23.4726 2.00000 28 -23.4575 2.00000 29 -23.4218 2.00000 30 -23.4160 2.00000 31 -23.3956 2.00000 32 -23.3934 2.00000 33 -23.2346 2.00000 34 -23.2319 2.00000 35 -23.1949 2.00000 36 -23.1695 2.00000 37 -23.0900 2.00000 38 -23.0242 2.00000 39 -22.9907 2.00000 40 -22.9067 2.00000 41 -22.8835 2.00000 42 -22.8792 2.00000 43 -22.7322 2.00000 44 -22.6737 2.00000 45 -22.6045 2.00000 46 -22.5985 2.00000 47 -22.5949 2.00000 48 -22.5742 2.00000 49 -22.5127 2.00000 50 -22.5113 2.00000 51 -22.4894 2.00000 52 -22.4203 2.00000 53 -22.4178 2.00000 54 -22.4005 2.00000 55 -22.3638 2.00000 56 -22.3470 2.00000 57 -22.2859 2.00000 58 -22.2262 2.00000 59 -22.1640 2.00000 60 -21.9879 2.00000 61 -21.8320 2.00000 62 -21.7108 2.00000 63 -17.3225 2.00000 64 -17.2542 2.00000 65 -17.2349 2.00000 66 -16.8651 2.00000 67 -16.6534 2.00000 68 -16.5090 2.00000 69 -16.4017 2.00000 70 -16.3132 2.00000 71 -15.4952 2.00000 72 -15.4183 2.00000 73 -15.3675 2.00000 74 -15.3638 2.00000 75 -15.3335 2.00000 76 -15.2703 2.00000 77 -15.2241 2.00000 78 -15.2122 2.00000 79 -15.2071 2.00000 80 -15.1382 2.00000 81 -15.0859 2.00000 82 -15.0432 2.00000 83 -14.9854 2.00000 84 -14.9577 2.00000 85 -14.9548 2.00000 86 -14.9466 2.00000 87 -14.9067 2.00000 88 -14.8529 2.00000 89 -14.8339 2.00000 90 -14.8120 2.00000 91 -14.7908 2.00000 92 -14.7564 2.00000 93 -14.7336 2.00000 94 -14.7100 2.00000 95 -13.0533 2.00000 96 -13.0039 2.00000 97 -12.6772 2.00000 98 -12.6162 2.00000 99 -12.5681 2.00000 100 -12.4573 2.00000 101 -12.1562 2.00000 102 -12.0419 2.00000 103 -11.9367 2.00000 104 -11.7883 2.00000 105 -11.7521 2.00000 106 -11.7459 2.00000 107 -11.7427 2.00000 108 -11.6493 2.00000 109 -11.6052 2.00000 110 -11.5404 2.00000 111 -11.4653 2.00000 112 -11.4401 2.00000 113 -11.4098 2.00000 114 -11.3649 2.00000 115 -11.2400 2.00000 116 -11.1530 2.00000 117 -11.1244 2.00000 118 -11.0774 2.00000 119 -11.0360 2.00000 120 -10.9973 2.00000 121 -10.9428 2.00000 122 -10.7680 2.00000 123 -10.7668 2.00000 124 -10.6874 2.00000 125 -10.5706 2.00000 126 -10.4838 2.00000 127 -10.3624 2.00000 128 -10.2798 2.00000 129 -10.2742 2.00000 130 -10.2160 2.00000 131 -10.1835 2.00000 132 -10.1302 2.00000 133 -10.1000 2.00000 134 -10.0448 2.00000 135 -10.0154 2.00000 136 -9.9549 2.00000 137 -9.8246 2.00000 138 -9.7952 2.00000 139 -9.6631 2.00000 140 -9.5498 2.00000 141 -9.5311 2.00000 142 -9.4760 2.00000 143 -9.4256 2.00000 144 -9.4051 2.00000 145 -9.3423 2.00000 146 -9.3151 2.00000 147 -9.2532 2.00000 148 -9.2149 2.00000 149 -9.1247 2.00000 150 -9.1175 2.00000 151 -9.0877 2.00000 152 -9.0520 2.00000 153 -8.9908 2.00000 154 -8.9436 2.00000 155 -8.9316 2.00000 156 -8.7884 2.00000 157 -8.7610 2.00000 158 -8.6152 2.00000 159 -8.5285 2.00000 160 -8.5104 2.00000 161 -8.3295 2.00000 162 -8.2680 2.00000 163 -8.2253 2.00000 164 -8.1666 2.00000 165 -8.1543 2.00000 166 -7.8834 2.00000 167 -7.7004 2.00000 168 -7.6813 2.00000 169 -7.5266 2.00000 170 -7.4766 2.00000 171 -7.4649 2.00000 172 -7.3333 2.00000 173 -7.2449 2.00000 174 -7.1810 2.00000 175 -7.1357 2.00000 176 -7.1149 2.00000 177 -7.0560 2.00000 178 -7.0368 2.00000 179 -6.9857 2.00000 180 -6.9712 2.00000 181 -6.9455 2.00000 182 -6.9185 2.00000 183 -6.9018 2.00000 184 -6.8753 2.00000 185 -6.8415 2.00000 186 -6.8196 2.00000 187 -6.7485 2.00000 188 -6.7455 2.00000 189 -6.6900 2.00000 190 -6.6589 2.00000 191 -6.6232 2.00000 192 -6.6156 2.00000 193 -6.5733 2.00000 194 -6.5431 2.00000 195 -6.4881 2.00000 196 -6.4618 2.00000 197 -6.4483 2.00000 198 -6.4315 2.00000 199 -6.4017 2.00000 200 -6.3953 2.00000 201 -6.3703 2.00000 202 -6.3354 2.00000 203 -6.3008 2.00000 204 -6.2756 2.00000 205 -6.2557 2.00000 206 -6.2077 2.00000 207 -6.1764 2.00000 208 -6.1614 2.00000 209 -6.1450 2.00000 210 -6.1107 2.00000 211 -6.0883 2.00000 212 -6.0717 2.00000 213 -6.0174 2.00000 214 -6.0104 2.00000 215 -5.9768 2.00000 216 -5.9516 2.00000 217 -5.9291 2.00000 218 -5.8676 2.00000 219 -5.8184 2.00000 220 -5.7793 2.00000 221 -5.7653 2.00000 222 -5.7258 2.00000 223 -5.7054 2.00000 224 -5.6811 2.00000 225 -5.6639 2.00000 226 -5.6451 2.00000 227 -5.6198 2.00000 228 -5.5970 2.00000 229 -5.5846 2.00000 230 -5.5252 2.00000 231 -5.5008 2.00000 232 -5.4709 2.00000 233 -5.4180 2.00000 234 -5.3961 2.00000 235 -5.3001 2.00000 236 -5.2791 2.00000 237 -5.2339 2.00000 238 -5.2289 2.00000 239 -5.2068 2.00000 240 -5.1740 2.00000 241 -5.1101 2.00000 242 -5.0525 2.00000 243 -5.0107 2.00000 244 -4.9613 2.00000 245 -4.9175 2.00000 246 -4.8862 2.00000 247 -4.8302 2.00000 248 -4.8213 2.00000 249 -4.7969 2.00000 250 -4.7706 2.00000 251 -4.7491 2.00000 252 -4.7085 2.00000 253 -4.6902 2.00000 254 -4.6781 2.00000 255 -4.6295 2.00000 256 -4.5984 2.00000 257 -4.5813 2.00000 258 -4.5728 2.00000 259 -4.5566 2.00000 260 -4.5201 2.00000 261 -4.5178 2.00000 262 -4.4979 2.00000 263 -4.4752 2.00000 264 -4.4630 2.00000 265 -4.4140 2.00000 266 -4.4002 2.00000 267 -4.3817 2.00000 268 -4.3753 2.00000 269 -4.3310 2.00000 270 -4.3115 2.00000 271 -4.2310 2.00000 272 -4.2135 2.00000 273 -4.1913 2.00000 274 -4.1252 2.00000 275 -4.1027 2.00000 276 -4.0541 2.00000 277 -4.0386 2.00000 278 -3.8667 2.00000 279 -3.8533 2.00000 280 -3.7404 2.00000 281 1.2461 0.00000 282 1.3795 0.00000 283 1.4373 0.00000 284 1.6632 0.00000 285 1.9089 0.00000 286 2.0539 0.00000 287 2.1250 0.00000 288 2.1642 0.00000 289 2.2999 0.00000 290 2.4152 0.00000 291 2.4463 0.00000 292 2.5026 0.00000 293 2.5911 0.00000 294 2.6784 0.00000 295 2.8281 0.00000 296 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-.606E-02 0.873E-02 0.415E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.25127 8.21275 3.94059 -0.001175 -0.003274 -0.003528 5.38557 7.89810 6.44019 0.000758 -0.000787 0.000723 5.58147 13.14904 6.01562 -0.002058 0.003693 -0.001855 5.76779 2.88017 6.73173 -0.000734 0.004389 0.007416 0.03229 0.09750 6.19254 0.002526 0.003020 0.000437 3.69062 0.31199 3.59755 -0.009278 0.003319 -0.002681 2.87306 4.80543 4.24913 -0.000022 -0.002649 0.001290 2.73178 10.82401 4.45558 0.003608 -0.002229 -0.001980 8.95256 12.22136 4.73340 0.000061 -0.010796 -0.003633 8.83270 4.05694 5.12203 -0.006221 -0.006923 0.001473 1.81021 13.12318 1.65558 -0.007817 -0.012403 0.002472 1.80068 2.88487 8.53455 -0.010904 0.007775 0.000717 1.69972 7.55358 1.55671 0.003678 0.006448 0.002739 2.23305 8.10560 8.09884 -0.006158 0.011113 0.002196 6.55640 5.01433 1.35714 -0.001604 0.006312 -0.003561 5.78558 12.83309 9.46564 0.013424 0.014137 0.001421 8.52427 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-0.007999 -0.000059 -0.004335 ----------------------------------------------------------------------------------- total drift: -0.020469 0.010342 -0.016740 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8063227735 eV energy without entropy= -680.8063227735 energy(sigma->0) = -680.80632277 d Force = 0.8248604E-05[-0.123E-04, 0.288E-04] d Energy =-0.5248601E-06 0.877E-05 d Force =-0.2172674E+00[-0.217E+00,-0.217E+00] d Ewald =-0.2172674E+00-0.440E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2373782E-03 (-0.3857387E-01) number of electron 559.9999998 magnetization augmentation part 34.7859394 magnetization free energy = -0.671234073306E+03 energy without entropy= -0.671234073306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8665354E-03 (-0.1006109E-02) number of electron 559.9999998 magnetization augmentation part 34.7864839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8904 0.8904 free energy = -0.671234939841E+03 energy without entropy= -0.671234939841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5324405E-04 (-0.2513485E-04) number of electron 559.9999998 magnetization augmentation part 34.7863273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 1.1214 1.5253 free energy = -0.671234886597E+03 energy without entropy= -0.671234886597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1200184E-04 (-0.2232170E-04) number of electron 559.9999998 magnetization augmentation part 34.7861645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2516 1.8488 0.9529 0.9529 free energy = -0.671234874595E+03 energy without entropy= -0.671234874595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3159053E-05 (-0.4137581E-05) number of electron 559.9999998 magnetization augmentation part 34.7861645 magnetization free energy = -0.671234871436E+03 energy without entropy= -0.671234871436E+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 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251792 Edisp (eV): -9.57192 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102328.84392101274.43672************ 677.06367 -37.26078 573.16474 Hartree111336.83886110494.74658************ 421.12288 -17.44332 279.63885 E(xc) -2505.85534 -2506.53951 -2507.53240 0.80281 0.38595 2.01417 Local ************************207268.73159 -1064.83272 65.67816 -773.31089 n-local -668.74861 -677.96415 -681.32996 5.62612 -0.94324 0.80510 augment 153.88520 156.94089 165.17394 -1.85513 -0.38784 -4.74764 Kinetic 10163.83434 10222.19466 10313.59283 -40.18940 -10.27175 -78.29964 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25524 -10.80678 -8.18026 0.20873 0.26086 0.51609 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-.109E+02 0.940E+02 -.395E+02 0.112E+01 -.775E+01 -.220E+01 0.483E-04 0.245E-03 0.124E-03 0.211E+02 0.158E+02 0.110E+03 -.243E+02 -.152E+02 -.117E+03 0.324E+01 -.645E+00 0.683E+01 -.695E-04 0.106E-03 0.251E-03 0.258E+02 0.120E+01 0.130E+03 -.308E+02 -.278E+01 -.135E+03 0.497E+01 0.160E+01 0.510E+01 0.178E-03 -.214E-03 0.304E-04 -.569E+02 0.953E+01 -.330E+02 0.632E+02 -.107E+02 0.283E+02 -.628E+01 0.117E+01 0.468E+01 0.142E-03 0.165E-03 -.177E-03 0.546E+02 0.153E+02 -.264E+02 -.608E+02 -.173E+02 0.219E+02 0.621E+01 0.198E+01 0.448E+01 -.845E-04 0.593E-04 -.198E-03 ----------------------------------------------------------------------------------------------- 0.504E+02 -.131E+02 0.174E+02 -.426E-13 0.853E-13 -.161E-11 -.504E+02 0.131E+02 -.174E+02 -.381E-02 -.954E-02 0.346E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.25146 8.21227 3.94075 -0.002051 -0.003628 -0.002373 5.38601 7.89790 6.44040 0.000969 0.000105 0.000480 5.58125 13.14949 6.01568 -0.001557 0.003545 -0.002264 5.76787 2.88007 6.73325 -0.001542 0.003093 0.007396 0.03199 0.09800 6.19230 0.001403 0.002222 0.001968 3.68946 0.31318 3.59717 -0.009946 0.001869 -0.003055 2.87278 4.80487 4.24960 0.000643 -0.002083 0.001584 2.73167 10.82282 4.45546 0.003986 0.000046 -0.002235 8.95246 12.22100 4.73296 -0.002272 -0.004689 -0.001836 8.83223 4.05735 5.12222 -0.006234 -0.006307 0.003672 1.81018 13.12232 1.65541 -0.010237 -0.007572 0.003740 1.80077 2.88494 8.53446 -0.007129 0.003862 0.004230 1.70004 7.55337 1.55713 0.004606 0.008155 0.002524 2.23347 8.10597 8.09903 -0.012454 0.003433 0.001162 6.55644 5.01509 1.35657 -0.001969 0.004478 -0.001466 5.78623 12.83324 9.46543 0.007749 0.010005 -0.000715 8.52467 13.46645 7.86871 -0.000325 0.016741 -0.003705 8.78449 2.66832 8.21511 0.009566 -0.015517 0.012182 4.19118 10.48152 8.15191 0.010357 0.006918 -0.008349 3.79712 5.36710 8.09929 0.001279 0.002189 0.007648 9.52361 5.55707 2.19060 -0.016074 0.006079 -0.009670 0.17648 10.39761 2.01187 0.010845 0.018485 0.010325 4.68729 3.12126 1.47089 0.009475 -0.013132 -0.007600 4.32520 13.03478 2.37793 0.027024 0.005635 -0.007389 2.01581 7.95150 5.73908 0.007349 -0.005006 -0.002506 8.31448 8.74289 7.01668 0.000044 -0.000233 -0.001742 2.78026 14.57483 6.24319 0.002113 0.003067 -0.004000 2.72067 2.14969 6.38084 0.007826 0.001524 -0.000251 6.55049 0.09174 5.16522 -0.003263 -0.000859 0.002219 0.44276 0.11704 3.12684 0.009364 -0.009150 0.003183 5.88003 5.98387 3.49673 -0.004519 -0.002025 0.001183 5.36460 9.44514 3.57775 -0.001508 -0.000272 0.000222 4.26024 11.87270 8.72683 0.002292 -0.008863 -0.000521 4.73402 4.64787 8.97076 -0.006847 0.000613 0.005674 8.97350 12.13332 8.35363 0.007849 -0.013614 0.002647 9.48908 3.93183 8.68281 0.004652 0.011485 0.002086 7.05774 13.64196 8.22944 0.000903 -0.000126 -0.010693 7.50126 2.46255 8.86045 0.003119 -0.007744 0.001899 9.28510 14.57201 8.44850 -0.003922 -0.014641 -0.005050 0.20020 1.59473 8.49924 -0.002304 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4.29265 0.006058 -0.026224 0.001954 1.06466 13.41030 3.82455 0.012761 0.003797 0.012755 6.90498 6.75539 0.38804 -0.000958 -0.000563 0.006413 5.08821 8.75595 0.56322 -0.000860 0.005023 0.006678 1.44951 0.77117 22.86117 0.009702 -0.001360 -0.007300 0.99389 14.34476 0.34766 -0.009666 0.002987 -0.003975 7.35566 2.91501 4.17256 0.005541 0.012266 0.006182 7.68504 13.39464 3.61502 0.005009 -0.021009 -0.005657 5.05142 0.19516 7.94346 -0.000911 0.000379 -0.001207 9.35427 7.53302 8.38432 0.000431 0.006664 -0.003557 0.56872 6.25803 8.91537 0.002200 0.002199 0.003348 3.74098 7.70570 0.09399 -0.013759 -0.010187 -0.001283 3.26409 6.18975 0.06057 -0.001424 0.003851 0.006713 6.65137 10.66197 4.70645 0.000679 0.002562 0.001524 6.66590 5.50085 5.37929 0.001173 -0.000163 0.004844 7.52377 10.38153 6.01137 0.001006 -0.001115 -0.002577 7.29393 5.49295 6.93666 -0.000603 -0.002387 0.007891 2.45901 14.97212 8.26882 0.000422 -0.001773 -0.010637 2.63037 0.71108 9.55416 0.000390 0.012513 0.000586 1.32638 14.96908 9.30601 -0.022619 -0.007327 0.000335 3.85038 1.73671 9.70988 -0.004230 0.002108 0.002977 7.79570 11.38386 9.52176 -0.010038 -0.003973 -0.001051 7.97544 5.10070 8.81650 0.002191 -0.007095 -0.000287 6.46720 10.48875 9.63610 0.009141 0.003444 -0.004620 6.41108 5.31152 8.87426 0.000965 -0.003785 -0.001422 0.25196 10.22316 6.19510 0.006454 0.009730 -0.002447 0.87161 6.09818 5.90633 0.003316 0.001427 0.003251 0.32169 11.51104 7.04638 -0.001002 0.004541 0.006154 1.22980 4.97370 6.93668 0.000158 0.000495 0.004777 3.71299 8.16425 3.24060 -0.005110 -0.002030 0.000160 4.01909 6.76490 2.69803 -0.008980 0.002496 -0.000337 7.69308 1.89671 0.75681 -0.000293 0.002247 0.004114 7.92134 1.42747 22.30435 0.008474 0.002974 0.001607 5.05846 15.21451 9.25627 -0.005334 0.005676 -0.009141 3.84506 14.51348 9.94185 -0.007622 -0.000663 -0.006312 1.35003 2.57897 4.98003 -0.016337 0.008917 -0.011708 1.78017 13.61985 4.48922 -0.004045 -0.009100 0.001918 0.51166 2.07329 3.74740 -0.004993 0.014729 0.007688 0.71305 14.35730 3.62345 0.000957 0.004508 -0.006053 6.27978 7.53302 0.40361 0.002764 0.000274 0.001084 5.15327 9.05451 1.51648 0.000856 -0.004151 -0.005943 7.78893 7.09982 0.66587 -0.003168 0.001887 -0.005419 5.24360 9.56591 0.04401 -0.002088 -0.002458 0.003167 0.63144 1.24075 0.15107 -0.003084 0.009052 -0.000176 0.04835 14.26194 0.14486 0.008315 0.002847 -0.000509 2.23400 1.27286 0.16284 -0.001744 0.002707 -0.002945 1.24536 15.33629 0.21060 0.000249 -0.000082 -0.000692 7.27667 1.95411 4.40964 -0.001431 -0.003408 0.001202 7.53836 14.32950 3.87608 -0.003013 0.016050 -0.000276 6.93140 2.98999 3.27473 -0.001495 0.001918 -0.007621 6.99080 13.18884 2.91821 -0.001462 -0.002786 -0.004204 5.82251 0.04130 7.34615 0.002719 -0.000002 -0.002599 4.28645 15.99231 7.37316 -0.007090 -0.000036 -0.004902 ----------------------------------------------------------------------------------- total drift: -0.022644 0.005891 -0.017179 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8067942947 eV energy without entropy= -680.8067942947 energy(sigma->0) = -680.80679429 d Force = 0.4852127E-03[ 0.220E-03, 0.750E-03] d Energy = 0.4715213E-03 0.137E-04 d Force = 0.2581225E+01[ 0.258E+01, 0.258E+01] d Ewald = 0.2581226E+01-0.142E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000472 1 .order -0.000485 -0.000750 -0.000220 (g-gl).g = 0.149E-02 g.g = 0.169E-02 gl.gl = 0.270E-02 g(Force) = 0.169E-02 g(Stress)= 0.000E+00 ortho = 0.217E-03 gamma = 0.55170 trial = 0.41350 opt step = 0.58529 (harmonic = 0.58529) maximal distance =0.00343009 next E = -680.806854 (d E = -0.00053) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6364409E-04 (-0.6600052E-02) number of electron 559.9999998 magnetization augmentation part 34.7856166 magnetization free energy = -0.671234810951E+03 energy without entropy= -0.671234810951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1469022E-03 (-0.1726382E-03) number of electron 559.9999998 magnetization augmentation part 34.7858361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9086 0.9086 free energy = -0.671234957853E+03 energy without entropy= -0.671234957853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8798583E-05 (-0.4271069E-05) number of electron 559.9999998 magnetization augmentation part 34.7858361 magnetization free energy = -0.671234949055E+03 energy without entropy= -0.671234949055E+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 -39.1010 2 -39.1973 3 -38.4899 4 -38.9745 5 -38.5153 6 -38.7608 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Number of pair interactions contributing to vdW energy: 1251794 Edisp (eV): -9.57189 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102327.90814101273.34003************ 677.07703 -37.00335 572.94489 Hartree111335.81243110493.50858************ 421.11083 -17.18768 279.49812 E(xc) -2505.84642 -2506.53029 -2507.52334 0.80261 0.38533 2.01396 Local ************************207266.68928 -1064.82653 65.12186 -772.97565 n-local -668.74271 -677.96216 -681.32145 5.62806 -0.93879 0.80666 augment 153.88312 156.93559 165.17338 -1.85559 -0.38540 -4.74666 Kinetic 10163.78722 10222.11261 10313.54486 -40.20627 -10.24703 -78.29420 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25550 -10.80646 -8.18030 0.20879 0.26073 0.51576 ------------------------------------------------------------------------------------- Total -5.84166 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0.159E+02 0.110E+03 -.243E+02 -.153E+02 -.117E+03 0.324E+01 -.644E+00 0.683E+01 -.242E-03 -.501E-03 -.314E-03 0.258E+02 0.120E+01 0.130E+03 -.308E+02 -.278E+01 -.135E+03 0.497E+01 0.160E+01 0.511E+01 0.430E-03 -.358E-03 0.607E-04 -.569E+02 0.952E+01 -.329E+02 0.632E+02 -.107E+02 0.282E+02 -.628E+01 0.117E+01 0.468E+01 0.293E-03 0.289E-03 0.514E-03 0.546E+02 0.153E+02 -.265E+02 -.608E+02 -.173E+02 0.219E+02 0.621E+01 0.198E+01 0.448E+01 -.833E-04 -.501E-04 0.800E-04 ----------------------------------------------------------------------------------------------- 0.503E+02 -.132E+02 0.174E+02 0.114E-12 0.945E-12 -.714E-12 -.504E+02 0.132E+02 -.174E+02 -.723E-02 -.535E-01 0.608E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.25154 8.21207 3.94082 -0.002344 -0.003873 -0.001970 5.38620 7.89781 6.44048 0.001053 0.000187 0.000373 5.58116 13.14967 6.01571 -0.001711 0.003756 -0.002770 5.76790 2.88003 6.73388 -0.001825 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5.15341 9.05441 1.51655 0.000129 -0.006077 -0.011520 7.78912 7.10009 0.66598 -0.004360 0.000636 -0.005715 5.24315 9.56589 0.04397 -0.002310 -0.004095 0.003937 0.63151 1.24075 0.15092 0.000483 0.006164 -0.001691 0.04823 14.26191 0.14477 0.013145 0.003224 0.000740 2.23416 1.27308 0.16241 -0.006224 -0.000994 -0.004786 1.24547 15.33617 0.21076 -0.000463 -0.001328 -0.000512 7.27625 1.95441 4.40960 -0.001168 -0.005294 0.002532 7.53852 14.32959 3.87581 -0.004058 0.019766 0.000365 6.93104 2.99036 3.27485 0.000066 0.002457 -0.005145 6.99075 13.18887 2.91809 -0.004129 -0.002431 -0.005663 5.82227 0.04125 7.34564 -0.000757 0.000498 -0.000313 4.28613 15.99240 7.37299 -0.006599 -0.000071 -0.005211 ----------------------------------------------------------------------------------- total drift: -0.022673 0.004832 -0.014326 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8068341406 eV energy without entropy= -680.8068341406 energy(sigma->0) = -680.80683414 d Force = 0.3890385E-04[-0.137E-04, 0.915E-04] d Energy = 0.3984583E-04-0.942E-06 d Force = 0.1073336E+01[ 0.107E+01, 0.107E+01] d Ewald = 0.1073335E+01 0.666E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1582680E-03 (-0.3185834E-01) number of electron 559.9999998 magnetization augmentation part 34.7847682 magnetization free energy = -0.671234799585E+03 energy without entropy= -0.671234799585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6551207E-03 (-0.7836272E-03) number of electron 559.9999998 magnetization augmentation part 34.7853066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8283 0.8283 free energy = -0.671235454706E+03 energy without entropy= -0.671235454706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3298959E-04 (-0.2217669E-04) number of electron 559.9999998 magnetization augmentation part 34.7851178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 1.0772 1.5795 free energy = -0.671235421716E+03 energy without entropy= -0.671235421716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8987234E-05 (-0.2122919E-04) number of electron 559.9999998 magnetization augmentation part 34.7849855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2658 2.0516 0.8729 0.8729 free energy = -0.671235412729E+03 energy without entropy= -0.671235412729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1784807E-05 (-0.3778765E-05) number of electron 559.9999998 magnetization augmentation part 34.7849855 magnetization free energy = -0.671235410944E+03 energy without entropy= -0.671235410944E+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 -39.1009 2 -39.1967 3 -38.4887 4 -38.9750 5 -38.5160 6 -38.7609 7 -38.8224 8 -38.6249 9 -43.0668 10 -42.7925 11 -42.9551 12 -43.5569 13 -43.6495 14 -43.6053 15 -43.3372 16 -43.4435 17 -98.3993 18 -98.4320 19 -98.3543 20 -98.7218 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102326.45827101271.67076************ 677.17179 -36.26961 572.62408 Hartree111334.60308110491.76459************ 421.12175 -16.54827 279.14100 E(xc) -2505.83119 -2506.51472 -2507.50733 0.80273 0.38434 2.01389 Local ************************207263.93675 -1064.87312 63.69337 -772.26746 n-local -668.73342 -677.94621 -681.32409 5.62414 -0.92987 0.80121 augment 153.87871 156.92401 165.16981 -1.85936 -0.38130 -4.74848 Kinetic 10163.74343 10221.98154 10313.49926 -40.25249 -10.19351 -78.30766 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25503 -10.80580 -8.18006 0.20910 0.26070 0.51540 ------------------------------------------------------------------------------------- Total -5.87456 -3.02607 -2.98493 -2.05546 0.01584 -0.22801 in kB -2.65447 -1.36735 -1.34877 -0.92878 0.00716 -0.10303 external pressure = -1.79 kB Pullay stress = 0.00 kB VOLUME and 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0.15056 0.012988 -0.002768 -0.006401 0.04816 14.26188 0.14459 0.003535 0.003099 -0.001078 2.23441 1.27351 0.16144 -0.006114 -0.003088 -0.005087 1.24568 15.33589 0.21107 -0.002278 -0.003212 -0.000351 7.27537 1.95496 4.40955 -0.000148 0.001331 0.003465 7.53879 14.33007 3.87524 -0.000963 -0.001100 -0.005125 6.93028 2.99117 3.27503 0.005305 0.004358 0.005601 6.99059 13.18891 2.91777 -0.004395 -0.002213 -0.004704 5.82177 0.04115 7.34455 -0.006998 0.001167 0.002953 4.28535 15.99258 7.37256 -0.002117 0.000959 -0.003057 ----------------------------------------------------------------------------------- total drift: -0.025265 0.002830 -0.017488 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8072207764 eV energy without entropy= -680.8072207764 energy(sigma->0) = -680.80722078 d Force = 0.3784010E-03[ 0.243E-03, 0.514E-03] d Energy = 0.3866358E-03-0.823E-05 d Force = 0.1829037E+01[ 0.183E+01, 0.183E+01] d Ewald = 0.1829037E+01-0.324E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000387 1 .order -0.000378 -0.000514 -0.000243 (g-gl).g = 0.197E-02 g.g = 0.176E-02 gl.gl = 0.169E-02 g(Force) = 0.176E-02 g(Stress)= 0.000E+00 ortho =-0.796E-04 gamma = 1.16331 trial = 0.30822 opt step = 0.58563 (harmonic = 0.58563) maximal distance =0.00417228 next E = -680.807322 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3591609E-03 (-0.2590917E-01) number of electron 559.9999997 magnetization augmentation part 34.7841954 magnetization free energy = -0.671235053568E+03 energy without entropy= -0.671235053568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5650595E-03 (-0.6609305E-03) number of electron 559.9999997 magnetization augmentation part 34.7846861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8186 0.8186 free energy = -0.671235618628E+03 energy without entropy= -0.671235618628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3133530E-04 (-0.1696371E-04) number of electron 559.9999997 magnetization augmentation part 34.7845120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 1.0601 1.6042 free energy = -0.671235587292E+03 energy without entropy= -0.671235587292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6406022E-05 (-0.1877203E-04) number of electron 559.9999997 magnetization augmentation part 34.7843845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2428 1.9765 0.8759 0.8759 free energy = -0.671235580886E+03 energy without entropy= -0.671235580886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2262670E-05 (-0.3258306E-05) number of electron 559.9999997 magnetization augmentation part 34.7843845 magnetization free energy = -0.671235578624E+03 energy without entropy= -0.671235578624E+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 -39.1002 2 -39.1956 3 -38.4877 4 -38.9753 5 -38.5171 6 -38.7609 7 -38.8216 8 -38.6241 9 -43.0671 10 -42.7928 11 -42.9537 12 -43.5568 13 -43.6507 14 -43.6037 15 -43.3360 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5.24131 9.56571 0.04392 -0.001840 -0.002344 0.003703 0.63180 1.24094 0.15025 0.023951 -0.010726 -0.010733 0.04810 14.26186 0.14442 -0.004923 0.003142 -0.002836 2.23464 1.27390 0.16056 -0.006221 -0.005000 -0.005421 1.24588 15.33563 0.21135 -0.003923 -0.004948 -0.000178 7.27458 1.95545 4.40951 0.001074 0.007714 0.004205 7.53903 14.33050 3.87473 0.001734 -0.019705 -0.010113 6.92960 2.99190 3.27519 0.009890 0.005971 0.014933 6.99045 13.18894 2.91747 -0.004473 -0.002277 -0.003866 5.82132 0.04105 7.34358 -0.012470 0.001693 0.005939 4.28466 15.99274 7.37218 0.001574 0.001853 -0.001376 ----------------------------------------------------------------------------------- total drift: -0.023566 -0.001242 -0.012723 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8073208978 eV energy without entropy= -680.8073208978 energy(sigma->0) = -680.80732090 d Force = 0.1032290E-03[-0.125E-04, 0.219E-03] d Energy = 0.1001214E-03 0.311E-05 d Force = 0.1648599E+01[ 0.165E+01, 0.165E+01] d Ewald = 0.1648600E+01-0.652E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1463429E-03 (-0.2644761E-01) number of electron 559.9999997 magnetization augmentation part 34.7854001 magnetization free energy = -0.671235434543E+03 energy without entropy= -0.671235434543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5858036E-03 (-0.6836160E-03) number of electron 559.9999997 magnetization augmentation part 34.7851583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9096 0.9096 free energy = -0.671236020347E+03 energy without entropy= -0.671236020347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3505337E-04 (-0.1790072E-04) number of electron 559.9999997 magnetization augmentation part 34.7853172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2927 1.1148 1.4705 free energy = -0.671235985294E+03 energy without entropy= -0.671235985294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7195667E-05 (-0.1402874E-04) number of electron 559.9999997 magnetization augmentation part 34.7855349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2449 1.7960 0.9693 0.9693 free energy = -0.671235978098E+03 energy without entropy= -0.671235978098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1763743E-05 (-0.2675451E-05) number of electron 559.9999997 magnetization augmentation part 34.7855349 magnetization free energy = -0.671235976334E+03 energy without entropy= -0.671235976334E+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 -39.0998 2 -39.1940 3 -38.4879 4 -38.9754 5 -38.5180 6 -38.7610 7 -38.8200 8 -38.6233 9 -43.0686 10 -42.7915 11 -42.9538 12 -43.5591 13 -43.6494 14 -43.6025 15 -43.3341 16 -43.4451 17 -98.4000 18 -98.4351 19 -98.3525 20 -98.7199 21 -98.9446 22 -98.3217 23 -97.9817 24 -97.7745 25 -97.5885 26 -96.9922 27 -96.7972 28 -97.5640 29 -96.9128 30 -96.6447 31 -97.6158 32 -97.1887 33 -78.2140 34 -78.0963 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-0.003923 -0.001949 -0.000657 7.27383 1.95606 4.40954 0.000611 0.009799 0.003562 7.53929 14.33057 3.87405 0.000930 -0.011944 -0.007738 6.92911 2.99271 3.27561 0.003028 0.007433 0.001315 6.99024 13.18894 2.91712 0.000882 -0.000366 0.002366 5.82067 0.04099 7.34273 -0.003454 -0.000563 -0.002324 4.28401 15.99293 7.37178 0.002584 0.001560 -0.001857 ----------------------------------------------------------------------------------- total drift: -0.027913 -0.006692 -0.009203 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8076557083 eV energy without entropy= -680.8076557083 energy(sigma->0) = -680.80765571 d Force = 0.3408057E-03[ 0.155E-03, 0.527E-03] d Energy = 0.3348104E-03 0.600E-05 d Force =-0.8378853E+00[-0.837E+00,-0.839E+00] d Ewald =-0.8378857E+00 0.409E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000335 1 .order -0.000341 -0.000527 -0.000155 (g-gl).g = 0.130E-02 g.g = 0.148E-02 gl.gl = 0.176E-02 g(Force) = 0.148E-02 g(Stress)= 0.000E+00 ortho =-0.450E-04 gamma = 0.74079 trial = 0.36371 opt step = 0.51495 (harmonic = 0.51495) maximal distance =0.00293172 next E = -680.807694 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4200487E-04 (-0.4556445E-02) number of electron 559.9999997 magnetization augmentation part 34.7858625 magnetization free energy = -0.671235936093E+03 energy without entropy= -0.671235936093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1008281E-03 (-0.1167827E-03) number of electron 559.9999997 magnetization augmentation part 34.7857292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9223 0.9223 free energy = -0.671236036921E+03 energy without entropy= -0.671236036921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6032133E-05 (-0.2853140E-05) number of electron 559.9999997 magnetization augmentation part 34.7857292 magnetization free energy = -0.671236030889E+03 energy without entropy= -0.671236030889E+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 -39.0996 2 -39.1934 3 -38.4880 4 -38.9755 5 -38.5183 6 -38.7610 7 -38.8192 8 -38.6230 9 -43.0692 10 -42.7909 11 -42.9539 12 -43.5600 13 -43.6486 14 -43.6020 15 -43.3332 16 -43.4453 17 -98.4003 18 -98.4359 19 -98.3521 20 -98.7196 21 -98.9436 22 -98.3223 23 -97.9814 24 -97.7745 25 -97.5881 26 -96.9920 27 -96.7971 28 -97.5639 29 -96.9127 30 -96.6450 31 -97.6151 32 -97.1886 33 -78.2134 34 -78.0961 35 -77.9168 36 -78.1761 37 -78.2851 38 -77.8320 39 -77.7109 40 -78.0760 41 -77.7055 42 -78.4854 43 -78.1458 44 -78.6592 45 -78.0823 46 -78.1731 47 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----------------------------------------------------------------------------------------------- 0.508E+02 -.133E+02 0.180E+02 0.263E-12 -.114E-12 0.195E-12 -.507E+02 0.133E+02 -.181E+02 -.402E-01 0.218E-01 0.207E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.25187 8.21046 3.94116 -0.003651 -0.004985 0.000635 5.38749 7.89729 6.44105 0.000721 0.000016 0.000537 5.58044 13.15114 6.01562 -0.002202 0.002391 -0.004304 5.76799 2.87993 6.73851 -0.000859 0.001885 0.005096 0.03110 0.09971 6.19178 -0.000401 0.002746 0.003914 3.68513 0.31695 3.59571 -0.007999 0.000621 -0.004828 2.87198 4.80309 4.25124 0.001242 0.001388 0.001613 2.73166 10.81916 4.45491 0.005876 0.002164 -0.003671 8.95188 12.21989 4.73166 -0.003529 0.006178 0.007241 8.83039 4.05831 5.12320 -0.000023 -0.001018 0.004919 1.80949 13.11957 1.65526 0.001440 0.011005 0.008919 1.80093 2.88531 8.53465 0.012268 0.005602 0.005829 1.70147 7.55329 1.55863 0.007317 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-0.008621 -0.006667 6.92890 2.99305 3.27578 0.000229 0.007940 -0.004237 6.99015 13.18893 2.91697 0.002803 0.000371 0.004824 5.82039 0.04097 7.34238 0.000320 -0.001555 -0.005713 4.28374 15.99300 7.37161 0.003106 0.001325 -0.001900 ----------------------------------------------------------------------------------- total drift: -0.024564 -0.005051 -0.011577 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8076841620 eV energy without entropy= -680.8076841620 energy(sigma->0) = -680.80768416 d Force = 0.2826298E-04[-0.782E-05, 0.643E-04] d Energy = 0.2845373E-04-0.191E-06 d Force =-0.3476414E+00[-0.347E+00,-0.348E+00] d Ewald =-0.3476418E+00 0.336E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1232420E-03 (-0.2341757E-01) number of electron 559.9999997 magnetization augmentation part 34.7871657 magnetization free energy = -0.671235913679E+03 energy without entropy= -0.671235913679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4917955E-03 (-0.5941867E-03) number of electron 559.9999997 magnetization augmentation part 34.7865570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9476 0.9476 free energy = -0.671236405475E+03 energy without entropy= -0.671236405475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3086485E-04 (-0.1749819E-04) number of electron 559.9999997 magnetization augmentation part 34.7868886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4089 1.0430 1.7748 free energy = -0.671236374610E+03 energy without entropy= -0.671236374610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4078116E-05 (-0.1419685E-04) number of electron 559.9999997 magnetization augmentation part 34.7872215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 2.0783 0.9190 0.9190 free energy = -0.671236370532E+03 energy without entropy= -0.671236370532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2185734E-05 (-0.2615777E-05) number of electron 559.9999997 magnetization augmentation part 34.7872215 magnetization free energy = -0.671236368346E+03 energy without entropy= -0.671236368346E+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 -39.1005 2 -39.1937 3 -38.4872 4 -38.9769 5 -38.5189 6 -38.7608 7 -38.8200 8 -38.6234 9 -43.0688 10 -42.7923 11 -42.9532 12 -43.5606 13 -43.6482 14 -43.6040 15 -43.3331 16 -43.4447 17 -98.3992 18 -98.4374 19 -98.3518 20 -98.7185 21 -98.9405 22 -98.3217 23 -97.9766 24 -97.7770 25 -97.5896 26 -96.9936 27 -96.7968 28 -97.5642 29 -96.9120 30 -96.6457 31 -97.6164 32 -97.1897 33 -78.2116 34 -78.0934 35 -77.9185 36 -78.1783 37 -78.2843 38 -77.8320 39 -77.7102 40 -78.0741 41 -77.7041 42 -78.4847 43 -78.1476 44 -78.6600 45 -78.0799 46 -78.1790 47 -77.7307 48 -78.1350 49 -79.5885 50 -79.4378 51 -78.9601 52 -78.6622 53 -78.7610 54 -79.2488 55 -78.8519 56 -78.4169 57 -78.7493 58 -79.0065 59 -79.4659 60 -77.7371 61 -77.4519 62 -78.6161 63 -77.5080 64 -78.3922 65 -78.0071 66 -78.6456 67 -78.0962 68 -77.3677 69 -77.4590 70 -77.8747 71 -77.3839 72 -78.5540 73 -78.0375 74 -77.5300 75 -77.3327 76 -77.8690 77 -79.0473 78 -78.7463 79 -79.3925 80 -79.0431 81 -79.4308 82 -77.8422 83 -78.4486 84 -78.6668 85 -78.6766 86 -78.8969 87 -42.5469 88 -43.2666 89 -42.6385 90 -42.9722 91 -42.3635 92 -42.5057 93 -42.2964 94 -41.5478 95 -41.9407 96 -41.9428 97 -42.0913 98 -43.1601 99 -42.1176 100 -42.0660 101 -41.9335 102 -41.8009 103 -42.3535 104 -42.5788 105 -41.8629 106 -42.5145 107 -42.7074 108 -42.9470 109 -41.5147 110 -42.0061 111 -42.0266 112 -42.4127 113 -42.2878 114 -42.6225 115 -41.9673 116 -41.9822 117 -42.2347 118 -42.3998 119 -42.4888 120 -43.2307 121 -41.2388 122 -42.5377 123 -41.5255 124 -40.8056 125 -42.0555 126 -42.3136 127 -41.9020 128 -41.5728 129 -42.4056 130 -42.3827 E-fermi : -3.4837 XC(G=0): -4.1607 alpha+bet : -3.3226 Fermi energy: -3.4836888461 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.1514 2.00000 102 -12.0428 2.00000 103 -11.9243 2.00000 104 -11.7948 2.00000 105 -11.7601 2.00000 106 -11.7514 2.00000 107 -11.7400 2.00000 108 -11.6457 2.00000 109 -11.6094 2.00000 110 -11.5406 2.00000 111 -11.4614 2.00000 112 -11.4231 2.00000 113 -11.4096 2.00000 114 -11.3195 2.00000 115 -11.2459 2.00000 116 -11.1453 2.00000 117 -11.1147 2.00000 118 -11.0787 2.00000 119 -11.0327 2.00000 120 -10.9862 2.00000 121 -10.9476 2.00000 122 -10.8132 2.00000 123 -10.7658 2.00000 124 -10.6972 2.00000 125 -10.5185 2.00000 126 -10.4864 2.00000 127 -10.3606 2.00000 128 -10.3165 2.00000 129 -10.2794 2.00000 130 -10.2258 2.00000 131 -10.1426 2.00000 132 -10.1344 2.00000 133 -10.1062 2.00000 134 -10.0809 2.00000 135 -9.9970 2.00000 136 -9.9439 2.00000 137 -9.8297 2.00000 138 -9.7890 2.00000 139 -9.6617 2.00000 140 -9.5377 2.00000 141 -9.5371 2.00000 142 -9.4423 2.00000 143 -9.4203 2.00000 144 -9.3973 2.00000 145 -9.3689 2.00000 146 -9.3264 2.00000 147 -9.2617 2.00000 148 -9.1907 2.00000 149 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3.1824 0.00000 301 3.2151 0.00000 302 3.2371 0.00000 303 3.2499 0.00000 304 3.3242 0.00000 305 3.3747 0.00000 306 3.3898 0.00000 307 3.4220 0.00000 308 3.4764 0.00000 309 3.4851 0.00000 310 3.5357 0.00000 311 3.5883 0.00000 312 3.6068 0.00000 313 3.6265 0.00000 314 3.6395 0.00000 315 3.6656 0.00000 316 3.7011 0.00000 317 3.7596 0.00000 318 3.7744 0.00000 319 3.8178 0.00000 320 3.8510 0.00000 321 3.9202 0.00000 322 3.9349 0.00000 323 3.9959 0.00000 324 4.0185 0.00000 325 4.0291 0.00000 326 4.0558 0.00000 327 4.1008 0.00000 328 4.1297 0.00000 329 4.1739 0.00000 330 4.2007 0.00000 331 4.2433 0.00000 332 4.2589 0.00000 333 4.2782 0.00000 334 4.2902 0.00000 335 4.3239 0.00000 336 4.3393 0.00000 337 4.3872 0.00000 338 4.4097 0.00000 339 4.4260 0.00000 340 4.4349 0.00000 341 4.4688 0.00000 342 4.4767 0.00000 343 4.4898 0.00000 344 4.5382 0.00000 345 4.5619 0.00000 346 4.5773 0.00000 347 4.5957 0.00000 348 4.6196 0.00000 349 4.6342 0.00000 350 4.6617 0.00000 351 4.6783 0.00000 352 4.6933 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9186 2.00000 2 -31.8310 2.00000 3 -31.7056 2.00000 4 -31.5552 2.00000 5 -31.4729 2.00000 6 -31.3611 2.00000 7 -31.2591 2.00000 8 -31.2388 2.00000 9 -27.3858 2.00000 10 -27.0997 2.00000 11 -26.8839 2.00000 12 -26.7435 2.00000 13 -26.7045 2.00000 14 -26.6594 2.00000 15 -26.2650 2.00000 16 -26.1998 2.00000 17 -24.2642 2.00000 18 -24.1482 2.00000 19 -24.0717 2.00000 20 -23.9648 2.00000 21 -23.9075 2.00000 22 -23.8835 2.00000 23 -23.7807 2.00000 24 -23.7524 2.00000 25 -23.6308 2.00000 26 -23.5689 2.00000 27 -23.4810 2.00000 28 -23.4600 2.00000 29 -23.4280 2.00000 30 -23.4136 2.00000 31 -23.3914 2.00000 32 -23.3866 2.00000 33 -23.2414 2.00000 34 -23.2279 2.00000 35 -23.1897 2.00000 36 -23.1639 2.00000 37 -23.0883 2.00000 38 -23.0218 2.00000 39 -22.9908 2.00000 40 -22.9073 2.00000 41 -22.8882 2.00000 42 -22.8811 2.00000 43 -22.7314 2.00000 44 -22.6706 2.00000 45 -22.6127 2.00000 46 -22.5975 2.00000 47 -22.5955 2.00000 48 -22.5745 2.00000 49 -22.5170 2.00000 50 -22.5064 2.00000 51 -22.4883 2.00000 52 -22.4359 2.00000 53 -22.4239 2.00000 54 -22.4082 2.00000 55 -22.3605 2.00000 56 -22.3432 2.00000 57 -22.2848 2.00000 58 -22.2196 2.00000 59 -22.1607 2.00000 60 -21.9866 2.00000 61 -21.8234 2.00000 62 -21.7120 2.00000 63 -17.3181 2.00000 64 -17.2536 2.00000 65 -17.2351 2.00000 66 -16.8648 2.00000 67 -16.6535 2.00000 68 -16.5081 2.00000 69 -16.4005 2.00000 70 -16.3143 2.00000 71 -15.4930 2.00000 72 -15.4163 2.00000 73 -15.3655 2.00000 74 -15.3640 2.00000 75 -15.3341 2.00000 76 -15.2712 2.00000 77 -15.2285 2.00000 78 -15.2159 2.00000 79 -15.2108 2.00000 80 -15.1385 2.00000 81 -15.0864 2.00000 82 -15.0434 2.00000 83 -14.9859 2.00000 84 -14.9577 2.00000 85 -14.9547 2.00000 86 -14.9459 2.00000 87 -14.9044 2.00000 88 -14.8501 2.00000 89 -14.8322 2.00000 90 -14.8138 2.00000 91 -14.7902 2.00000 92 -14.7538 2.00000 93 -14.7332 2.00000 94 -14.7105 2.00000 95 -13.0507 2.00000 96 -13.0020 2.00000 97 -12.6761 2.00000 98 -12.6206 2.00000 99 -12.5664 2.00000 100 -12.4631 2.00000 101 -12.1641 2.00000 102 -12.0441 2.00000 103 -11.9277 2.00000 104 -11.7865 2.00000 105 -11.7545 2.00000 106 -11.7480 2.00000 107 -11.7436 2.00000 108 -11.6497 2.00000 109 -11.6040 2.00000 110 -11.5387 2.00000 111 -11.4621 2.00000 112 -11.4373 2.00000 113 -11.4074 2.00000 114 -11.3640 2.00000 115 -11.2388 2.00000 116 -11.1570 2.00000 117 -11.1243 2.00000 118 -11.0761 2.00000 119 -11.0372 2.00000 120 -10.9983 2.00000 121 -10.9409 2.00000 122 -10.7641 2.00000 123 -10.7632 2.00000 124 -10.6867 2.00000 125 -10.5698 2.00000 126 -10.4823 2.00000 127 -10.3600 2.00000 128 -10.2814 2.00000 129 -10.2797 2.00000 130 -10.2201 2.00000 131 -10.1865 2.00000 132 -10.1251 2.00000 133 -10.0983 2.00000 134 -10.0465 2.00000 135 -10.0162 2.00000 136 -9.9615 2.00000 137 -9.8238 2.00000 138 -9.7948 2.00000 139 -9.6655 2.00000 140 -9.5498 2.00000 141 -9.5286 2.00000 142 -9.4804 2.00000 143 -9.4235 2.00000 144 -9.4042 2.00000 145 -9.3445 2.00000 146 -9.3166 2.00000 147 -9.2564 2.00000 148 -9.2111 2.00000 149 -9.1199 2.00000 150 -9.1150 2.00000 151 -9.0879 2.00000 152 -9.0489 2.00000 153 -8.9853 2.00000 154 -8.9442 2.00000 155 -8.9314 2.00000 156 -8.7880 2.00000 157 -8.7608 2.00000 158 -8.6148 2.00000 159 -8.5307 2.00000 160 -8.5115 2.00000 161 -8.3318 2.00000 162 -8.2636 2.00000 163 -8.2287 2.00000 164 -8.1670 2.00000 165 -8.1633 2.00000 166 -7.8808 2.00000 167 -7.6978 2.00000 168 -7.6755 2.00000 169 -7.5307 2.00000 170 -7.4736 2.00000 171 -7.4628 2.00000 172 -7.3332 2.00000 173 -7.2472 2.00000 174 -7.1754 2.00000 175 -7.1330 2.00000 176 -7.1131 2.00000 177 -7.0550 2.00000 178 -7.0362 2.00000 179 -6.9847 2.00000 180 -6.9702 2.00000 181 -6.9442 2.00000 182 -6.9187 2.00000 183 -6.9012 2.00000 184 -6.8784 2.00000 185 -6.8419 2.00000 186 -6.8203 2.00000 187 -6.7482 2.00000 188 -6.7441 2.00000 189 -6.6890 2.00000 190 -6.6589 2.00000 191 -6.6283 2.00000 192 -6.6155 2.00000 193 -6.5726 2.00000 194 -6.5429 2.00000 195 -6.4895 2.00000 196 -6.4633 2.00000 197 -6.4482 2.00000 198 -6.4315 2.00000 199 -6.4012 2.00000 200 -6.3952 2.00000 201 -6.3745 2.00000 202 -6.3355 2.00000 203 -6.3036 2.00000 204 -6.2751 2.00000 205 -6.2573 2.00000 206 -6.2065 2.00000 207 -6.1755 2.00000 208 -6.1615 2.00000 209 -6.1447 2.00000 210 -6.1109 2.00000 211 -6.0885 2.00000 212 -6.0720 2.00000 213 -6.0181 2.00000 214 -6.0119 2.00000 215 -5.9747 2.00000 216 -5.9475 2.00000 217 -5.9312 2.00000 218 -5.8664 2.00000 219 -5.8182 2.00000 220 -5.7827 2.00000 221 -5.7631 2.00000 222 -5.7276 2.00000 223 -5.7047 2.00000 224 -5.6799 2.00000 225 -5.6622 2.00000 226 -5.6436 2.00000 227 -5.6166 2.00000 228 -5.5946 2.00000 229 -5.5820 2.00000 230 -5.5249 2.00000 231 -5.4988 2.00000 232 -5.4698 2.00000 233 -5.4187 2.00000 234 -5.3969 2.00000 235 -5.3002 2.00000 236 -5.2796 2.00000 237 -5.2330 2.00000 238 -5.2278 2.00000 239 -5.2060 2.00000 240 -5.1738 2.00000 241 -5.1082 2.00000 242 -5.0492 2.00000 243 -5.0084 2.00000 244 -4.9614 2.00000 245 -4.9180 2.00000 246 -4.8819 2.00000 247 -4.8290 2.00000 248 -4.8198 2.00000 249 -4.7971 2.00000 250 -4.7698 2.00000 251 -4.7501 2.00000 252 -4.7099 2.00000 253 -4.6888 2.00000 254 -4.6803 2.00000 255 -4.6275 2.00000 256 -4.5989 2.00000 257 -4.5817 2.00000 258 -4.5730 2.00000 259 -4.5575 2.00000 260 -4.5189 2.00000 261 -4.5164 2.00000 262 -4.4989 2.00000 263 -4.4760 2.00000 264 -4.4666 2.00000 265 -4.4154 2.00000 266 -4.3997 2.00000 267 -4.3840 2.00000 268 -4.3744 2.00000 269 -4.3310 2.00000 270 -4.3185 2.00000 271 -4.2343 2.00000 272 -4.2201 2.00000 273 -4.1918 2.00000 274 -4.1249 2.00000 275 -4.1010 2.00000 276 -4.0523 2.00000 277 -4.0408 2.00000 278 -3.8692 2.00000 279 -3.8492 2.00000 280 -3.7368 2.00000 281 1.2470 0.00000 282 1.3806 0.00000 283 1.4365 0.00000 284 1.6626 0.00000 285 1.9087 0.00000 286 2.0542 0.00000 287 2.1252 0.00000 288 2.1651 0.00000 289 2.3012 0.00000 290 2.4148 0.00000 291 2.4464 0.00000 292 2.5018 0.00000 293 2.5903 0.00000 294 2.6802 0.00000 295 2.8293 0.00000 296 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-.339E-03 0.626E-02 0.366E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.25185 8.20993 3.94126 -0.003294 -0.005312 0.001295 5.38784 7.89716 6.44120 0.000078 -0.000122 0.000687 5.58020 13.15158 6.01547 -0.000507 0.002412 -0.002097 5.76798 2.87996 6.73981 -0.001756 0.000655 0.004371 0.03091 0.10016 6.19179 -0.001040 0.001895 0.004543 3.68394 0.31776 3.59525 -0.006528 0.001809 -0.006531 2.87185 4.80274 4.25165 0.001864 0.000156 0.001179 2.73183 10.81844 4.45469 0.004570 0.002891 -0.003809 8.95164 12.21982 4.73158 -0.002723 0.007223 0.006523 8.82995 4.05846 5.12358 0.000897 0.000924 0.001896 1.80933 13.11926 1.65548 -0.001708 0.010833 0.008851 1.80125 2.88551 8.53490 0.011085 0.005826 0.003124 1.70201 7.55344 1.55904 0.004171 0.001451 0.000059 2.23322 8.10671 8.09971 -0.002756 -0.010487 -0.001405 6.55604 5.01826 1.35463 -0.003997 -0.005592 0.007208 5.78871 12.83402 9.46421 -0.005184 -0.007110 -0.006853 8.52564 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7.37122 -0.000448 -0.000053 -0.004239 ----------------------------------------------------------------------------------- total drift: -0.017538 0.000351 -0.011444 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8080185425 eV energy without entropy= -680.8080185425 energy(sigma->0) = -680.80801854 d Force = 0.3304997E-03[ 0.168E-03, 0.493E-03] d Energy = 0.3343805E-03-0.388E-05 d Force =-0.1145327E+01[-0.114E+01,-0.115E+01] d Ewald =-0.1145327E+01-0.539E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000334 1 .order -0.000330 -0.000493 -0.000168 (g-gl).g = 0.121E-02 g.g = 0.129E-02 gl.gl = 0.148E-02 g(Force) = 0.129E-02 g(Stress)= 0.000E+00 ortho =-0.517E-04 gamma = 0.81757 trial = 0.39396 opt step = 0.59795 (harmonic = 0.59795) maximal distance =0.00306908 next E = -680.808058 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9184258E-04 (-0.6303786E-02) number of electron 559.9999997 magnetization augmentation part 34.7877143 magnetization free energy = -0.671236278689E+03 energy without entropy= -0.671236278689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1415688E-03 (-0.1665220E-03) number of electron 559.9999997 magnetization augmentation part 34.7873640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9349 0.9349 free energy = -0.671236420258E+03 energy without entropy= -0.671236420258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9978859E-05 (-0.4260927E-05) number of electron 559.9999997 magnetization augmentation part 34.7873640 magnetization free energy = -0.671236410279E+03 energy without entropy= -0.671236410279E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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-0.001 0.000 0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251819 Edisp (eV): -9.57165 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102327.08656101268.69871************ 677.24287 -34.72978 571.72647 Hartree111334.44480110488.57397************ 421.21553 -14.10859 278.19034 E(xc) -2505.86994 -2506.55461 -2507.54918 0.80062 0.37717 2.01413 Local ************************207255.83067 -1064.98312 59.29737 -770.38670 n-local -668.73995 -677.99018 -681.37206 5.63668 -0.95118 0.79191 augment 153.90024 156.93753 165.19350 -1.86369 -0.36091 -4.75533 Kinetic 10163.91821 10222.13327 10313.78503 -40.31486 -9.79217 -78.37598 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25608 -10.80765 -8.18168 0.20830 0.26164 0.51251 ------------------------------------------------------------------------------------- Total -5.67720 -2.91122 -2.87896 -2.05766 -0.00645 -0.28266 in kB -2.56529 -1.31546 -1.30088 -0.92977 -0.00291 -0.12772 external pressure = -1.73 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 8.25184 8.20965 3.94131 -0.003697 -0.005047 0.001568 5.38802 7.89709 6.44128 -0.000006 0.000036 0.000989 5.58007 13.15180 6.01539 -0.000295 0.002035 -0.001678 5.76797 2.87998 6.74049 -0.001978 -0.000044 0.003877 0.03081 0.10039 6.19179 -0.001382 0.001218 0.004764 3.68332 0.31818 3.59501 -0.004606 0.000901 -0.006156 2.87178 4.80257 4.25186 0.001871 0.000137 0.001214 2.73192 10.81806 4.45457 0.003682 0.003011 -0.003601 8.95151 12.21978 4.73154 -0.002332 0.007849 0.006173 8.82973 4.05853 5.12378 0.001358 0.001614 0.000576 1.80924 13.11910 1.65560 -0.002966 0.010972 0.008619 1.80142 2.88562 8.53503 0.010358 0.005637 0.001839 1.70228 7.55352 1.55925 0.002457 0.000464 -0.001121 2.23301 8.10661 8.09976 0.001730 -0.008521 -0.001303 6.55590 5.01854 1.35452 -0.001732 -0.006271 0.007445 5.78887 12.83402 9.46402 -0.004893 -0.006526 -0.006490 8.52578 13.46709 7.86679 0.004382 0.017111 -0.002817 8.78568 2.67026 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----------------------------------------------------------------------------------- total drift: -0.015178 -0.002246 -0.008709 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8080589693 eV energy without entropy= -680.8080589693 energy(sigma->0) = -680.80805897 d Force = 0.3835822E-04[-0.103E-04, 0.871E-04] d Energy = 0.4042682E-04-0.207E-05 d Force =-0.5925485E+00[-0.592E+00,-0.593E+00] d Ewald =-0.5925490E+00 0.486E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3330488E-03 (-0.2506523E-01) number of electron 559.9999997 magnetization augmentation part 34.7877808 magnetization free energy = -0.671236087209E+03 energy without entropy= -0.671236087209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5302322E-03 (-0.6355316E-03) number of electron 559.9999997 magnetization augmentation part 34.7875986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9750 0.9750 free energy = -0.671236617441E+03 energy without entropy= -0.671236617441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2819604E-04 (-0.1791910E-04) number of electron 559.9999997 magnetization augmentation part 34.7876766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3010 1.1588 1.4431 free energy = -0.671236589245E+03 energy without entropy= -0.671236589245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4678470E-05 (-0.1066406E-04) number of electron 559.9999997 magnetization augmentation part 34.7877409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.8522 0.9882 0.9882 free energy = -0.671236584567E+03 energy without entropy= -0.671236584567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2446250E-06 (-0.1828894E-05) number of electron 559.9999997 magnetization augmentation part 34.7877409 magnetization free energy = -0.671236584322E+03 energy without entropy= -0.671236584322E+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 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251823 Edisp (eV): -9.57178 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102327.21090101267.54371************ 676.86580 -33.92072 571.49386 Hartree111334.53289110487.49969************ 420.90148 -13.50353 277.88728 E(xc) -2505.87266 -2506.55627 -2507.55293 0.79949 0.37623 2.01381 Local ************************207253.64783 -1064.28589 57.80621 -769.84816 n-local -668.74399 -677.98760 -681.35833 5.64161 -0.92333 0.79987 augment 153.90230 156.94035 165.19760 -1.86409 -0.35334 -4.75534 Kinetic 10163.93472 10222.13814 10313.79719 -40.30936 -9.73669 -78.38397 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25497 -10.80828 -8.18264 0.20736 0.26219 0.51210 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-.108E+02 0.942E+02 -.399E+02 0.110E+01 -.775E+01 -.218E+01 -.481E-04 0.210E-03 -.130E-03 0.212E+02 0.159E+02 0.110E+03 -.244E+02 -.152E+02 -.117E+03 0.324E+01 -.654E+00 0.683E+01 0.209E-03 -.257E-03 0.201E-03 0.257E+02 0.108E+01 0.130E+03 -.307E+02 -.266E+01 -.135E+03 0.497E+01 0.159E+01 0.510E+01 -.717E-04 0.259E-03 -.136E-03 -.568E+02 0.950E+01 -.327E+02 0.630E+02 -.107E+02 0.280E+02 -.626E+01 0.116E+01 0.469E+01 0.173E-03 0.248E-03 -.439E-04 0.546E+02 0.151E+02 -.265E+02 -.609E+02 -.171E+02 0.220E+02 0.622E+01 0.196E+01 0.447E+01 0.115E-03 0.149E-03 0.391E-04 ----------------------------------------------------------------------------------------------- 0.507E+02 -.135E+02 0.183E+02 0.256E-12 0.448E-12 -.386E-11 -.507E+02 0.135E+02 -.184E+02 0.625E-02 -.212E-02 0.406E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.25174 8.20901 3.94144 -0.003144 -0.004800 -0.000364 5.38836 7.89697 6.44145 -0.000005 0.000467 0.000941 5.57983 13.15228 6.01521 0.000109 0.001877 -0.000604 5.76791 2.88001 6.74186 -0.003534 -0.001099 0.004241 0.03058 0.10086 6.19189 -0.000986 0.001353 0.003807 3.68204 0.31900 3.59442 -0.002338 0.000341 -0.005894 2.87169 4.80222 4.25229 0.002821 0.000052 0.000074 2.73218 10.81740 4.45427 0.003003 0.003582 -0.002697 8.95122 12.21987 4.73159 -0.000633 0.005829 0.005233 8.82933 4.05872 5.12417 0.001501 0.003514 -0.000654 1.80902 13.11903 1.65600 -0.001310 0.011832 0.008900 1.80196 2.88594 8.53532 0.005057 0.004243 -0.001158 1.70286 7.55369 1.55963 -0.001719 -0.007594 -0.002656 2.23263 8.10625 8.09981 0.009375 -0.000214 -0.000794 6.55559 5.01894 1.35447 -0.001844 -0.004401 0.006090 5.78907 12.83388 9.46351 -0.002611 -0.000987 -0.003844 8.52614 13.46748 7.86640 -0.015654 -0.008155 -0.014710 8.78557 2.67068 8.21814 0.013540 -0.022119 0.021660 4.19197 10.48143 8.15056 0.002193 0.000551 0.004137 3.79902 5.36774 8.10187 -0.004588 -0.004344 -0.000331 9.52367 5.55473 2.19153 0.002743 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0.71286 14.35757 3.62245 0.011149 -0.006875 0.000369 6.28186 7.53682 0.40442 -0.004981 0.005123 -0.001255 5.15482 9.05288 1.51654 -0.002746 -0.001332 -0.002467 7.79104 7.10329 0.66620 -0.001420 -0.000304 -0.003331 5.23807 9.56553 0.04415 -0.001248 -0.000277 0.002830 0.63321 1.24133 0.14866 0.004294 0.002608 -0.002142 0.04792 14.26228 0.14363 -0.001847 0.001305 -0.000827 2.23541 1.27522 0.15712 0.004416 0.001394 -0.001268 1.24610 15.33445 0.21227 -0.000325 0.002599 -0.001425 7.27180 1.95801 4.40989 -0.003977 -0.007602 0.004118 7.53998 14.33056 3.87193 0.002115 -0.006056 -0.003856 6.92769 2.99537 3.27619 -0.000752 0.003349 -0.000129 6.98984 13.18893 2.91652 -0.001500 -0.003915 0.000376 5.81893 0.04073 7.34012 -0.008862 0.000888 0.001946 4.28240 15.99347 7.37052 -0.000877 -0.000009 -0.002257 ----------------------------------------------------------------------------------- total drift: -0.006217 -0.004020 -0.008331 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8083603228 eV energy without entropy= -680.8083603228 energy(sigma->0) = -680.80836032 d Force = 0.2943529E-03[ 0.993E-04, 0.489E-03] d Energy = 0.3013535E-03-0.700E-05 d Force =-0.2833935E-01[-0.271E-01,-0.296E-01] d Ewald =-0.2833905E-01-0.294E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000301 1 .order -0.000294 -0.000489 -0.000099 (g-gl).g = 0.117E-02 g.g = 0.117E-02 gl.gl = 0.129E-02 g(Force) = 0.117E-02 g(Stress)= 0.000E+00 ortho =-0.507E-04 gamma = 0.90128 trial = 0.43475 opt step = 0.54535 (harmonic = 0.54535) maximal distance =0.00277287 next E = -680.808366 (d E = -0.00031) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5514252E-04 (-0.1621512E-02) number of electron 559.9999997 magnetization augmentation part 34.7877346 magnetization free energy = -0.671236529424E+03 energy without entropy= -0.671236529424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3680486E-04 (-0.4236085E-04) number of electron 559.9999997 magnetization augmentation part 34.7876903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9721 0.9721 free energy = -0.671236566229E+03 energy without entropy= -0.671236566229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1987857E-05 (-0.8935506E-06) number of electron 559.9999997 magnetization augmentation part 34.7876903 magnetization free energy = -0.671236564241E+03 energy without entropy= -0.671236564241E+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 -39.1001 2 -39.1949 3 -38.4852 4 -38.9800 5 -38.5204 6 -38.7595 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Number of pair interactions contributing to vdW energy: 1251825 Edisp (eV): -9.57181 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102327.24184101267.24936************ 676.76978 -33.71484 571.43483 Hartree111334.54431110487.22117************ 420.82290 -13.34369 277.81291 E(xc) -2505.87332 -2506.55666 -2507.55382 0.79911 0.37594 2.01373 Local ************************207253.08041 -1064.10961 57.41829 -769.71717 n-local -668.74134 -677.98865 -681.35215 5.64391 -0.91626 0.80007 augment 153.90218 156.94007 165.19768 -1.86420 -0.35152 -4.75542 Kinetic 10163.93847 10222.13599 10313.79748 -40.30790 -9.72404 -78.38691 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25469 -10.80844 -8.18288 0.20712 0.26233 0.51200 ------------------------------------------------------------------------------------- Total -5.66526 -2.89697 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5.15487 9.05284 1.51660 -0.003005 -0.002609 -0.005631 7.79116 7.10343 0.66618 -0.002656 -0.000664 -0.003398 5.23787 9.56555 0.04416 -0.001475 -0.001942 0.003610 0.63322 1.24144 0.14859 0.009764 -0.001090 -0.004209 0.04796 14.26233 0.14359 -0.004869 0.000627 -0.001387 2.23551 1.27534 0.15692 0.001943 -0.000760 -0.002400 1.24610 15.33439 0.21232 0.000090 0.002298 -0.001449 7.27162 1.95815 4.40994 -0.004148 -0.007462 0.003864 7.54004 14.33058 3.87175 0.002994 -0.009950 -0.004585 6.92755 2.99562 3.27618 0.000724 0.002586 0.003545 6.98982 13.18893 2.91649 -0.002321 -0.004924 -0.000733 5.81878 0.04070 7.33987 -0.010829 0.001384 0.003737 4.28226 15.99351 7.37039 -0.000451 0.000170 -0.001378 ----------------------------------------------------------------------------------- total drift: -0.007211 0.000296 -0.009973 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8083725362 eV energy without entropy= -680.8083725362 energy(sigma->0) = -680.80837254 d Force = 0.1152274E-04[-0.220E-05, 0.252E-04] d Energy = 0.1221332E-04-0.691E-06 d Force =-0.6820905E-02[-0.674E-02,-0.690E-02] d Ewald =-0.6820860E-02-0.449E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4565240E-03 (-0.2556076E-01) number of electron 559.9999996 magnetization augmentation part 34.7867950 magnetization free energy = -0.671236109705E+03 energy without entropy= -0.671236109705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5430032E-03 (-0.6350492E-03) number of electron 559.9999996 magnetization augmentation part 34.7873744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8604 0.8604 free energy = -0.671236652708E+03 energy without entropy= -0.671236652708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2945790E-04 (-0.1650726E-04) number of electron 559.9999996 magnetization augmentation part 34.7871266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 1.0642 1.7110 free energy = -0.671236623250E+03 energy without entropy= -0.671236623250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6868737E-05 (-0.1569267E-04) number of electron 559.9999996 magnetization augmentation part 34.7869241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 2.0633 0.8984 0.8984 free energy = -0.671236616382E+03 energy without entropy= -0.671236616382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1671309E-05 (-0.2818492E-05) number of electron 559.9999996 magnetization augmentation part 34.7869241 magnetization free energy = -0.671236614710E+03 energy without entropy= -0.671236614710E+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 -39.0994 2 -39.1948 3 -38.4862 4 -38.9807 5 -38.5216 6 -38.7602 7 -38.8200 8 -38.6232 9 -43.0665 10 -42.7930 11 -42.9528 12 -43.5606 13 -43.6439 14 -43.6071 15 -43.3329 16 -43.4456 17 -98.4023 18 -98.4397 19 -98.3514 20 -98.7231 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102327.31933101265.97579************ 675.92163 -33.19042 570.95412 Hartree111334.35398110485.95507************ 420.27741 -12.70615 277.31750 E(xc) -2505.85930 -2506.54344 -2507.54169 0.79862 0.37460 2.01325 Local ************************207251.87996 -1062.71490 56.15887 -768.72411 n-local -668.72159 -677.99470 -681.32876 5.63210 -0.91939 0.80603 augment 153.89396 156.93483 165.19064 -1.86485 -0.34565 -4.75743 Kinetic 10163.82731 10222.10451 10313.71691 -40.29452 -9.62937 -78.40600 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25367 -10.80893 -8.18306 0.20609 0.26300 0.51153 ------------------------------------------------------------------------------------- Total -5.71688 -2.91354 -2.92429 -2.03842 0.00547 -0.28510 in kB -2.58322 -1.31651 -1.32136 -0.92108 0.00247 -0.12883 external pressure = -1.74 kB Pullay stress = 0.00 kB VOLUME and 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0.63344 1.24182 0.14825 0.015118 -0.004683 -0.006361 0.04799 14.26253 0.14339 -0.003568 -0.000978 -0.000610 2.23594 1.27577 0.15613 -0.009436 -0.008651 -0.007323 1.24610 15.33421 0.21248 0.001493 0.001544 -0.001520 7.27087 1.95853 4.41021 -0.003424 0.009461 -0.000740 7.54030 14.33049 3.87097 0.004244 -0.012176 -0.004625 6.92704 2.99660 3.27622 0.003795 0.000914 0.010744 6.98968 13.18883 2.91637 -0.005616 -0.007529 -0.004487 5.81802 0.04062 7.33904 -0.006069 0.001320 0.001802 4.28172 15.99368 7.36990 0.002715 0.001334 0.003179 ----------------------------------------------------------------------------------- total drift: -0.001738 -0.000204 -0.008317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8087029405 eV energy without entropy= -680.8087029405 energy(sigma->0) = -680.80870294 d Force = 0.3326270E-03[ 0.187E-03, 0.478E-03] d Energy = 0.3304043E-03 0.222E-05 d Force = 0.6897940E+00[ 0.691E+00, 0.689E+00] d Ewald = 0.6897945E+00-0.467E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000330 1 .order -0.000333 -0.000478 -0.000187 (g-gl).g = 0.118E-02 g.g = 0.120E-02 gl.gl = 0.117E-02 g(Force) = 0.120E-02 g(Stress)= 0.000E+00 ortho =-0.199E-04 gamma = 1.00400 trial = 0.40496 opt step = 0.66495 (harmonic = 0.66495) maximal distance =0.00370008 next E = -680.808765 (d E = -0.00039) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3440125E-03 (-0.1054538E-01) number of electron 559.9999996 magnetization augmentation part 34.7863842 magnetization free energy = -0.671236272369E+03 energy without entropy= -0.671236272369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2324174E-03 (-0.2696151E-03) number of electron 559.9999996 magnetization augmentation part 34.7867779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8620 0.8620 free energy = -0.671236504787E+03 energy without entropy= -0.671236504787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1300209E-04 (-0.6592240E-05) number of electron 559.9999996 magnetization augmentation part 34.7866260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4047 1.0451 1.7644 free energy = -0.671236491785E+03 energy without entropy= -0.671236491785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1510976E-05 (-0.6912011E-05) number of electron 559.9999996 magnetization augmentation part 34.7866260 magnetization free energy = -0.671236490274E+03 energy without entropy= -0.671236490274E+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 -39.0989 2 -39.1946 3 -38.4871 4 -38.9812 5 -38.5226 6 -38.7609 7 -38.8198 8 -38.6228 9 -43.0665 10 -42.7916 11 -42.9536 12 -43.5621 13 -43.6420 14 -43.6068 15 -43.3315 16 -43.4465 17 -98.4042 18 -98.4401 19 -98.3514 20 -98.7247 21 -98.9376 22 -98.3224 23 -97.9774 24 -97.7748 25 -97.5912 26 -96.9948 27 -96.7983 28 -97.5648 29 -96.9139 30 -96.6497 31 -97.6145 32 -97.1892 33 -78.2174 34 -78.1021 35 -77.9196 36 -78.1779 37 -78.2883 38 -77.8347 39 -77.7145 40 -78.0787 41 -77.7052 42 -78.4903 43 -78.1404 44 -78.6622 45 -78.0862 46 -78.1830 47 -77.7302 48 -78.1376 49 -79.5941 50 -79.4306 51 -78.9582 52 -78.6679 53 -78.7566 54 -79.2571 55 -78.8502 56 -78.4161 57 -78.7447 58 -79.0085 59 -79.4695 60 -77.7333 61 -77.4503 62 -78.6152 63 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0.576E-02 0.194E-02 0.376E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.25146 8.20771 3.94165 -0.002382 -0.004848 -0.000490 5.38897 7.89676 6.44178 0.000048 0.001110 0.000118 5.57940 13.15319 6.01487 -0.000339 0.001286 -0.001291 5.76770 2.88003 6.74444 -0.001217 -0.000452 0.002320 0.03015 0.10175 6.19220 -0.001098 0.002370 0.002200 3.67971 0.32048 3.59320 0.001453 0.000888 -0.003854 2.87161 4.80162 4.25306 0.001847 0.001880 -0.000050 2.73271 10.81634 4.45366 0.000347 0.002365 -0.002390 8.95070 12.22020 4.73184 0.003305 -0.002964 -0.000104 8.82867 4.05917 5.12484 0.000054 0.003590 -0.000151 1.80858 13.11927 1.65701 0.000855 0.005799 0.007640 1.80305 2.88663 8.53577 -0.002193 0.002797 -0.006552 1.70381 7.55367 1.56021 -0.002324 -0.014549 -0.005079 2.23232 8.10567 8.09988 0.015600 0.013955 0.000307 6.55499 5.01953 1.35456 -0.001008 0.001307 0.002088 5.78937 12.83364 9.46252 0.000707 0.005381 0.004698 8.52613 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4.28138 15.99379 7.36958 0.004541 0.002080 0.005853 ----------------------------------------------------------------------------------- total drift: -0.009880 -0.000764 0.001965 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8087581041 eV energy without entropy= -680.8087581041 energy(sigma->0) = -680.80875810 d Force = 0.2680374E-04[-0.665E-04, 0.120E-03] d Energy = 0.5516360E-04-0.284E-04 d Force = 0.4438873E+00[ 0.444E+00, 0.443E+00] d Ewald = 0.4438874E+00-0.976E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2997510E-04 (-0.1324186E-02) number of electron 559.9999996 magnetization augmentation part 34.7867574 magnetization free energy = -0.671236521760E+03 energy without entropy= -0.671236521760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2898634E-04 (-0.3126182E-04) number of electron 559.9999996 magnetization augmentation part 34.7866783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8324 0.8324 free energy = -0.671236550746E+03 energy without entropy= -0.671236550746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.1055661E-05 (-0.4546225E-06) number of electron 559.9999996 magnetization augmentation part 34.7866783 magnetization free energy = -0.671236549690E+03 energy without entropy= -0.671236549690E+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 -39.0988 2 -39.1946 3 -38.4872 4 -38.9813 5 -38.5228 6 -38.7611 7 -38.8198 8 -38.6228 9 -43.0667 10 -42.7918 11 -42.9536 12 -43.5621 13 -43.6419 14 -43.6069 15 -43.3316 16 -43.4467 17 -98.4039 18 -98.4402 19 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0.005137 0.63354 1.24197 0.14811 0.017392 -0.006105 -0.007367 0.04801 14.26261 0.14332 -0.002880 -0.001673 -0.000296 2.23612 1.27595 0.15581 -0.014161 -0.011835 -0.009493 1.24610 15.33414 0.21254 0.002124 0.001225 -0.001598 7.27056 1.95868 4.41031 -0.003048 0.016563 -0.002598 7.54040 14.33045 3.87064 0.004738 -0.013031 -0.004797 6.92683 2.99701 3.27624 0.005127 0.000318 0.013790 6.98963 13.18879 2.91632 -0.007084 -0.008718 -0.006199 5.81771 0.04059 7.33870 -0.004114 0.001290 0.000847 4.28151 15.99375 7.36969 0.003813 0.001772 0.004876 ----------------------------------------------------------------------------------- total drift: -0.006353 0.004157 -0.004894 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8087535381 eV energy without entropy= -680.8087535381 energy(sigma->0) = -680.80875354 d Force = 0.5548229E-05[-0.126E-04, 0.237E-04] d Energy =-0.4565945E-05 0.101E-04 d Force =-0.1582435E+00[-0.158E+00,-0.158E+00] d Ewald =-0.1582435E+00 0.779E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2436225E-03 (-0.1597832E-01) number of electron 559.9999996 magnetization augmentation part 34.7863390 magnetization free energy = -0.671236307124E+03 energy without entropy= -0.671236307124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3554972E-03 (-0.4100830E-03) number of electron 559.9999996 magnetization augmentation part 34.7867821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9075 0.9075 free energy = -0.671236662621E+03 energy without entropy= -0.671236662621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2431592E-04 (-0.1083921E-04) number of electron 559.9999996 magnetization augmentation part 34.7866096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 1.0805 1.6530 free energy = -0.671236638305E+03 energy without entropy= -0.671236638305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6270646E-05 (-0.7707878E-05) number of electron 559.9999996 magnetization augmentation part 34.7866096 magnetization free energy = -0.671236632034E+03 energy without entropy= -0.671236632034E+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 -39.0997 2 -39.1953 3 -38.4866 4 -38.9822 5 -38.5228 6 -38.7619 7 -38.8212 8 -38.6229 9 -43.0664 10 -42.7929 11 -42.9554 12 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0.001568 0.002434 0.002907 6.47167 10.48808 9.63171 -0.001545 0.000248 -0.003691 6.41226 5.31184 8.87640 0.001220 0.002397 0.005790 0.25126 10.22499 6.19659 0.000505 -0.000976 -0.003140 0.87343 6.09729 5.90944 -0.000763 -0.004995 -0.003343 0.32303 11.51464 7.04512 -0.001270 -0.003489 -0.003628 1.22778 4.97291 6.93963 -0.000449 -0.004169 -0.000045 3.71467 8.16319 3.24529 -0.004026 -0.002685 -0.001375 4.01832 6.76411 2.70098 0.000426 -0.003552 0.001073 7.69493 1.90158 0.75561 0.007106 -0.000467 -0.004268 7.92820 1.44188 22.30065 0.001130 0.003222 -0.006842 5.05657 15.21294 9.25226 -0.007595 -0.002438 -0.000821 3.84432 14.51013 9.93836 0.006988 -0.000782 -0.007434 1.34437 2.57858 4.98052 0.001571 -0.006573 0.002953 1.78035 13.61697 4.48786 0.005614 -0.001093 0.011075 0.50275 2.07196 3.74983 -0.001456 -0.006712 -0.002425 0.71436 14.35699 3.62200 0.001796 -0.001792 0.002363 6.28207 7.53837 0.40451 0.003768 -0.001735 -0.000687 5.15501 9.05235 1.51668 -0.002730 0.001546 0.004692 7.79189 7.10453 0.66584 0.000038 0.001943 -0.001399 5.23619 9.56552 0.04455 -0.000179 0.003860 0.000505 0.63406 1.24211 0.14772 -0.002984 0.008214 0.000922 0.04797 14.26271 0.14317 0.007105 -0.001509 0.002138 2.23613 1.27601 0.15505 0.004161 0.002121 -0.001707 1.24614 15.33404 0.21262 0.002813 0.002439 -0.002165 7.26996 1.95930 4.41045 -0.004296 0.005382 -0.001780 7.54069 14.33010 3.86999 0.001596 0.010337 0.001672 6.92658 2.99771 3.27656 -0.000714 -0.000600 0.000859 6.98938 13.18854 2.91610 -0.000715 -0.005921 0.000735 5.81708 0.04056 7.33813 0.004683 -0.000370 -0.004866 4.28121 15.99390 7.36944 -0.004083 -0.000922 -0.000313 ----------------------------------------------------------------------------------- total drift: -0.014923 0.001091 0.000960 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8090083026 eV energy without entropy= -680.8090083026 energy(sigma->0) = -680.80900830 d Force = 0.2204224E-03[-0.149E-04, 0.456E-03] d Energy = 0.2547645E-03-0.343E-04 d Force = 0.4428170E-01[ 0.445E-01, 0.441E-01] d Ewald = 0.4428171E-01-0.154E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000255 1 .order -0.000220 -0.000456 0.000015 (g-gl).g = 0.788E-03 g.g = 0.950E-03 gl.gl = 0.120E-02 g(Force) = 0.950E-03 g(Stress)= 0.000E+00 ortho = 0.136E-03 gamma = 0.65620 trial = 0.43843 opt step = 0.42456 (harmonic = 0.42456) maximal distance =0.00176216 next E = -680.808974 (d E = -0.00022) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3901798E-05 (-0.1551487E-04) number of electron 559.9999996 magnetization augmentation part 34.7865630 magnetization free energy = -0.671236634403E+03 energy without entropy= -0.671236634403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.8802599E-06 (-0.9454033E-06) number of electron 559.9999996 magnetization augmentation part 34.7865630 magnetization free energy = -0.671236635283E+03 energy without entropy= -0.671236635283E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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310 3.5339 0.00000 311 3.5860 0.00000 312 3.6075 0.00000 313 3.6245 0.00000 314 3.6394 0.00000 315 3.6635 0.00000 316 3.7024 0.00000 317 3.7566 0.00000 318 3.7742 0.00000 319 3.8158 0.00000 320 3.8476 0.00000 321 3.9210 0.00000 322 3.9348 0.00000 323 3.9939 0.00000 324 4.0180 0.00000 325 4.0285 0.00000 326 4.0555 0.00000 327 4.1005 0.00000 328 4.1279 0.00000 329 4.1741 0.00000 330 4.1987 0.00000 331 4.2424 0.00000 332 4.2551 0.00000 333 4.2767 0.00000 334 4.2896 0.00000 335 4.3217 0.00000 336 4.3384 0.00000 337 4.3851 0.00000 338 4.4094 0.00000 339 4.4247 0.00000 340 4.4334 0.00000 341 4.4672 0.00000 342 4.4761 0.00000 343 4.4877 0.00000 344 4.5362 0.00000 345 4.5626 0.00000 346 4.5775 0.00000 347 4.5922 0.00000 348 4.6177 0.00000 349 4.6315 0.00000 350 4.6571 0.00000 351 4.6773 0.00000 352 4.6939 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9205 2.00000 2 -31.8303 2.00000 3 -31.7112 2.00000 4 -31.5569 2.00000 5 -31.4743 2.00000 6 -31.3607 2.00000 7 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----------------------------------------------------------------------------------- total drift: -0.006412 0.002792 -0.006979 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8090061024 eV energy without entropy= -680.8090061024 energy(sigma->0) = -680.80900610 d Force =-0.9391955E-06[-0.235E-05, 0.471E-06] d Energy =-0.2200188E-05 0.126E-05 d Force =-0.1407462E-02[-0.141E-02,-0.141E-02] d Ewald =-0.1407520E-02 0.588E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2067842E-05 (-0.1107329E-04) number of electron 559.9999996 magnetization augmentation part 34.7865502 magnetization free energy = -0.671236632335E+03 energy without entropy= -0.671236632335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4458707E-06 (-0.2038760E-06) number of electron 559.9999996 magnetization augmentation part 34.7865502 magnetization free energy = -0.671236632781E+03 energy without entropy= -0.671236632781E+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 -39.1000 2 -39.1956 3 -38.4865 4 -38.9826 5 -38.5229 6 -38.7623 7 -38.8218 8 -38.6230 9 -43.0663 10 -42.7932 11 -42.9556 12 -43.5645 13 -43.6420 14 -43.6082 15 -43.3306 16 -43.4445 17 -98.4038 18 -98.4411 19 -98.3517 20 -98.7255 21 -98.9368 22 -98.3209 23 -97.9786 24 -97.7758 25 -97.5926 26 -96.9959 27 -96.7983 28 -97.5663 29 -96.9130 30 -96.6502 31 -97.6165 32 -97.1898 33 -78.2138 34 -78.1018 35 -77.9205 36 -78.1814 37 -78.2868 38 -77.8348 39 -77.7168 40 -78.0780 41 -77.7059 42 -78.4901 43 -78.1453 44 -78.6658 45 -78.0849 46 -78.1839 47 -77.7291 48 -78.1398 49 -79.5944 50 -79.4291 51 -78.9584 52 -78.6686 53 -78.7578 54 -79.2584 55 -78.8491 56 -78.4173 57 -78.7450 58 -79.0110 59 -79.4680 60 -77.7405 61 -77.4531 62 -78.6102 63 -77.5049 64 -78.3876 65 -78.0052 66 -78.6389 67 -78.0978 68 -77.3666 69 -77.4600 70 -77.8745 71 -77.3827 72 -78.5513 73 -78.0345 74 -77.5329 75 -77.3310 76 -77.8704 77 -79.0434 78 -78.7510 79 -79.3944 80 -79.0366 81 -79.4265 82 -77.8391 83 -78.4544 84 -78.6688 85 -78.6783 86 -78.8972 87 -42.5522 88 -43.2722 89 -42.6392 90 -42.9530 91 -42.3623 92 -42.5150 93 -42.2948 94 -41.5562 95 -41.9386 96 -41.9541 97 -42.0885 98 -43.1705 99 -42.1148 100 -42.0649 101 -41.9289 102 -41.8022 103 -42.3501 104 -42.5821 105 -41.8584 106 -42.5215 107 -42.7138 108 -42.9516 109 -41.5158 110 -42.0096 111 -42.0272 112 -42.4093 113 -42.2936 114 -42.6232 115 -41.9727 116 -41.9864 117 -42.2263 118 -42.3954 119 -42.4834 120 -43.2268 121 -41.2336 122 -42.5418 123 -41.5201 124 -40.8126 125 -42.0547 126 -42.3196 127 -41.9025 128 -41.5730 129 -42.4045 130 -42.3826 E-fermi : -3.4858 XC(G=0): -4.1616 alpha+bet : -3.3226 Fermi energy: -3.4857901663 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9206 2.00000 2 -31.8304 2.00000 3 -31.7114 2.00000 4 -31.5571 2.00000 5 -31.4745 2.00000 6 -31.3607 2.00000 7 -31.2631 2.00000 8 -31.2381 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2.00000 59 -22.1627 2.00000 60 -21.9884 2.00000 61 -21.8237 2.00000 62 -21.7170 2.00000 63 -17.3185 2.00000 64 -17.2552 2.00000 65 -17.2347 2.00000 66 -16.8663 2.00000 67 -16.6624 2.00000 68 -16.5002 2.00000 69 -16.4063 2.00000 70 -16.3260 2.00000 71 -15.4915 2.00000 72 -15.4184 2.00000 73 -15.3666 2.00000 74 -15.3608 2.00000 75 -15.3326 2.00000 76 -15.2718 2.00000 77 -15.2341 2.00000 78 -15.2218 2.00000 79 -15.2166 2.00000 80 -15.1403 2.00000 81 -15.0883 2.00000 82 -15.0459 2.00000 83 -14.9871 2.00000 84 -14.9590 2.00000 85 -14.9542 2.00000 86 -14.9443 2.00000 87 -14.9034 2.00000 88 -14.8484 2.00000 89 -14.8336 2.00000 90 -14.8181 2.00000 91 -14.7820 2.00000 92 -14.7568 2.00000 93 -14.7421 2.00000 94 -14.7151 2.00000 95 -13.0588 2.00000 96 -13.0111 2.00000 97 -12.6954 2.00000 98 -12.6202 2.00000 99 -12.5674 2.00000 100 -12.4673 2.00000 101 -12.1545 2.00000 102 -12.0501 2.00000 103 -11.9187 2.00000 104 -11.7938 2.00000 105 -11.7650 2.00000 106 -11.7499 2.00000 107 -11.7437 2.00000 108 -11.6468 2.00000 109 -11.6116 2.00000 110 -11.5377 2.00000 111 -11.4614 2.00000 112 -11.4214 2.00000 113 -11.4109 2.00000 114 -11.3207 2.00000 115 -11.2462 2.00000 116 -11.1494 2.00000 117 -11.1177 2.00000 118 -11.0775 2.00000 119 -11.0350 2.00000 120 -10.9858 2.00000 121 -10.9465 2.00000 122 -10.8090 2.00000 123 -10.7618 2.00000 124 -10.7017 2.00000 125 -10.5151 2.00000 126 -10.4832 2.00000 127 -10.3631 2.00000 128 -10.3133 2.00000 129 -10.2766 2.00000 130 -10.2256 2.00000 131 -10.1456 2.00000 132 -10.1320 2.00000 133 -10.1075 2.00000 134 -10.0830 2.00000 135 -9.9977 2.00000 136 -9.9482 2.00000 137 -9.8306 2.00000 138 -9.7945 2.00000 139 -9.6627 2.00000 140 -9.5404 2.00000 141 -9.5398 2.00000 142 -9.4451 2.00000 143 -9.4204 2.00000 144 -9.3975 2.00000 145 -9.3699 2.00000 146 -9.3286 2.00000 147 -9.2617 2.00000 148 -9.1926 2.00000 149 -9.1563 2.00000 150 -9.1170 2.00000 151 -9.1059 2.00000 152 -9.0576 2.00000 153 -9.0372 2.00000 154 -8.9476 2.00000 155 -8.9437 2.00000 156 -8.7648 2.00000 157 -8.7507 2.00000 158 -8.5767 2.00000 159 -8.5603 2.00000 160 -8.5165 2.00000 161 -8.3409 2.00000 162 -8.2282 2.00000 163 -8.1869 2.00000 164 -8.1510 2.00000 165 -8.1026 2.00000 166 -7.8781 2.00000 167 -7.7813 2.00000 168 -7.7591 2.00000 169 -7.6001 2.00000 170 -7.5093 2.00000 171 -7.4727 2.00000 172 -7.3148 2.00000 173 -7.2365 2.00000 174 -7.2103 2.00000 175 -7.1474 2.00000 176 -7.1318 2.00000 177 -7.0604 2.00000 178 -7.0008 2.00000 179 -6.9896 2.00000 180 -6.9610 2.00000 181 -6.9315 2.00000 182 -6.8963 2.00000 183 -6.8770 2.00000 184 -6.8426 2.00000 185 -6.8375 2.00000 186 -6.8175 2.00000 187 -6.7648 2.00000 188 -6.7125 2.00000 189 -6.6944 2.00000 190 -6.6679 2.00000 191 -6.6347 2.00000 192 -6.6305 2.00000 193 -6.6093 2.00000 194 -6.5646 2.00000 195 -6.5290 2.00000 196 -6.4824 2.00000 197 -6.4578 2.00000 198 -6.4466 2.00000 199 -6.3852 2.00000 200 -6.3500 2.00000 201 -6.3472 2.00000 202 -6.3119 2.00000 203 -6.2813 2.00000 204 -6.2717 2.00000 205 -6.2370 2.00000 206 -6.2222 2.00000 207 -6.1869 2.00000 208 -6.1660 2.00000 209 -6.1341 2.00000 210 -6.1012 2.00000 211 -6.0673 2.00000 212 -6.0635 2.00000 213 -6.0339 2.00000 214 -6.0099 2.00000 215 -5.9691 2.00000 216 -5.9478 2.00000 217 -5.9138 2.00000 218 -5.8707 2.00000 219 -5.8090 2.00000 220 -5.7806 2.00000 221 -5.7363 2.00000 222 -5.7224 2.00000 223 -5.7061 2.00000 224 -5.6838 2.00000 225 -5.6426 2.00000 226 -5.6261 2.00000 227 -5.6083 2.00000 228 -5.5916 2.00000 229 -5.5809 2.00000 230 -5.5303 2.00000 231 -5.5151 2.00000 232 -5.4779 2.00000 233 -5.4353 2.00000 234 -5.4054 2.00000 235 -5.2971 2.00000 236 -5.2744 2.00000 237 -5.2455 2.00000 238 -5.2279 2.00000 239 -5.2087 2.00000 240 -5.1610 2.00000 241 -5.1167 2.00000 242 -5.0490 2.00000 243 -5.0204 2.00000 244 -4.9423 2.00000 245 -4.9275 2.00000 246 -4.8756 2.00000 247 -4.8556 2.00000 248 -4.8221 2.00000 249 -4.7984 2.00000 250 -4.7801 2.00000 251 -4.7460 2.00000 252 -4.7241 2.00000 253 -4.6842 2.00000 254 -4.6742 2.00000 255 -4.6459 2.00000 256 -4.6081 2.00000 257 -4.5824 2.00000 258 -4.5695 2.00000 259 -4.5521 2.00000 260 -4.5162 2.00000 261 -4.5100 2.00000 262 -4.4864 2.00000 263 -4.4819 2.00000 264 -4.4653 2.00000 265 -4.4123 2.00000 266 -4.3941 2.00000 267 -4.3806 2.00000 268 -4.3782 2.00000 269 -4.3322 2.00000 270 -4.3274 2.00000 271 -4.2394 2.00000 272 -4.2191 2.00000 273 -4.1921 2.00000 274 -4.1171 2.00000 275 -4.1064 2.00000 276 -4.0474 2.00000 277 -4.0421 2.00000 278 -3.8717 2.00000 279 -3.8506 2.00000 280 -3.7336 2.00000 281 0.7456 0.00000 282 1.0986 0.00000 283 1.5529 0.00000 284 1.6310 0.00000 285 1.7665 0.00000 286 1.9080 0.00000 287 2.0556 0.00000 288 2.4421 0.00000 289 2.5313 0.00000 290 2.6208 0.00000 291 2.8044 0.00000 292 2.8293 0.00000 293 2.8831 0.00000 294 2.9396 0.00000 295 2.9746 0.00000 296 3.0175 0.00000 297 3.0324 0.00000 298 3.0880 0.00000 299 3.1670 0.00000 300 3.1813 0.00000 301 3.2145 0.00000 302 3.2363 0.00000 303 3.2490 0.00000 304 3.3222 0.00000 305 3.3725 0.00000 306 3.3897 0.00000 307 3.4223 0.00000 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-40.30052 -9.45603 -78.41444 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25391 -10.80984 -8.18353 0.20479 0.26394 0.51055 ------------------------------------------------------------------------------------- Total -5.77988 -2.96346 -2.91610 -2.02258 0.01546 -0.28822 in kB -2.61169 -1.33906 -1.31766 -0.91392 0.00698 -0.13024 external pressure = -1.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- 8.25133 8.20728 3.94169 -0.002223 -0.005232 -0.000286 5.38912 7.89673 6.44187 0.000386 0.001815 0.000241 5.57929 13.15345 6.01477 0.000151 0.000936 -0.000259 5.76760 2.88003 6.74515 -0.000766 -0.000644 0.002992 0.03002 0.10202 6.19233 -0.001677 0.001911 0.001800 3.67915 0.32088 3.59279 0.002574 0.001576 -0.003262 2.87163 4.80150 4.25325 0.000997 0.002760 0.000788 2.73287 10.81613 4.45345 -0.000209 0.001896 -0.001960 8.95063 12.22025 4.73192 0.002818 -0.002457 -0.000015 8.82851 4.05938 5.12499 -0.000757 0.002428 -0.001773 1.80849 13.11948 1.65744 -0.003610 0.001445 0.005518 1.80330 2.88688 8.53576 -0.003507 0.000417 -0.006029 1.70400 7.55337 1.56025 -0.003548 -0.007543 -0.005239 2.23257 8.10578 8.09990 0.012331 0.009570 0.001261 6.55480 5.01970 1.35464 0.003634 0.001484 0.000404 5.78944 12.83367 9.46234 0.001953 0.002242 0.003962 8.52631 13.46772 7.86511 0.000961 -0.001221 0.001936 8.78603 2.67086 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13.64158 8.22513 0.002371 0.002298 -0.002660 7.50555 2.46053 8.86896 0.001752 -0.000670 0.001405 9.28598 14.57210 8.44787 -0.005874 -0.000260 -0.010617 0.20440 1.59897 8.49772 0.005126 -0.005368 -0.000915 5.25815 9.63367 8.73369 -0.000282 0.004980 -0.001216 3.67350 6.81385 8.49696 -0.000173 -0.010709 -0.000043 2.84521 9.90803 8.50931 -0.010376 -0.007465 -0.000247 2.41292 4.76586 8.27793 0.004987 0.004939 0.006973 8.60282 13.51950 6.36175 0.000750 0.002730 0.009361 8.60924 2.74515 6.72342 -0.004060 -0.003754 0.009293 4.32815 10.55903 6.68056 0.005169 0.000530 -0.000849 4.21535 5.29600 6.68316 0.005342 -0.000783 -0.000201 0.59528 7.23137 8.83026 -0.002512 -0.000683 0.003970 2.94324 7.09845 0.02202 -0.004360 -0.005754 -0.000178 7.31268 11.07016 5.32500 0.000712 0.003145 0.000185 7.43558 5.28898 5.95298 -0.001059 0.004953 -0.003123 2.28348 15.19564 9.22216 -0.005461 0.000381 -0.000494 2.88203 1.68545 9.70570 0.002929 -0.000673 0.003607 6.93925 11.28988 10.01124 0.000399 0.003248 -0.004523 7.25065 5.68917 8.50713 -0.001096 -0.004484 -0.005676 0.53737 11.16729 6.13259 0.004917 0.001110 -0.000775 0.74061 5.13823 6.09699 -0.000226 0.006161 0.000908 3.25480 7.37779 2.84355 0.005996 -0.000392 0.005030 4.56315 4.57200 0.96146 0.002497 -0.006541 0.007566 3.45462 11.89123 1.87769 -0.009365 -0.005554 -0.003906 8.57493 4.68834 1.45855 0.015585 0.010958 0.007727 8.58483 9.76942 1.47190 -0.005099 -0.008956 -0.006156 1.34724 5.26921 1.91140 -0.004202 -0.007200 0.005829 0.53008 11.65145 1.30169 0.000655 -0.008476 0.001743 9.34153 6.99946 1.72840 0.000893 -0.002005 0.003159 1.36728 9.45219 1.95784 -0.008429 0.018172 0.005301 4.19641 2.15644 0.49463 0.003465 0.015170 0.018320 3.52690 14.25489 1.94582 -0.006769 0.019211 -0.001907 6.22692 3.02315 1.64357 -0.011191 0.003850 -0.001232 5.67946 13.01289 1.82054 -0.007549 0.002233 -0.002137 9.22610 5.51262 3.64889 0.004665 0.003057 -0.012265 -0.00360 10.71230 3.48174 0.002848 -0.000660 0.001082 4.06225 2.96900 2.79146 -0.001085 0.005169 -0.002820 4.34140 12.98995 3.86012 -0.001493 -0.004587 0.014904 8.35776 1.47628 0.17078 -0.001527 0.004800 0.009605 4.83706 14.50677 9.94307 -0.004156 -0.003692 -0.005691 0.69218 2.88430 4.29547 -0.005963 0.008913 0.004536 1.06475 13.40926 3.82337 -0.003841 -0.007306 -0.004552 6.90728 6.76045 0.39074 -0.006153 0.001540 0.000990 5.08695 8.75461 0.56377 -0.001726 -0.002860 -0.000587 1.45168 0.77060 22.85979 0.002131 -0.002627 -0.006916 0.99283 14.34350 0.34972 -0.004495 0.006494 -0.003201 7.34971 2.92080 4.17480 0.000907 -0.001072 0.005991 7.68419 13.39372 3.61302 -0.000202 -0.013366 -0.008341 5.04822 0.19305 7.93895 -0.004115 0.002438 0.003315 9.35531 7.53437 8.38641 -0.000426 -0.001151 -0.001698 0.56978 6.25851 8.91829 -0.004580 0.003859 0.002122 3.74165 7.69220 0.09486 0.007882 -0.006137 0.001500 3.27314 6.17355 0.07952 0.000140 -0.003571 0.009601 6.65027 10.66256 4.70759 -0.002081 0.001715 0.002613 6.66295 5.49989 5.38528 -0.003106 0.000263 0.000856 7.52278 10.38060 6.01184 0.002007 0.000258 0.000950 7.29458 5.49557 6.94028 0.002879 0.004323 0.004981 2.45721 14.96846 8.26360 0.001908 0.002949 0.000599 2.63267 0.71033 9.55046 -0.005161 -0.007583 -0.005636 1.32543 14.96490 9.30218 0.002362 -0.000230 -0.002124 3.85402 1.73342 9.70526 0.002856 0.001244 0.002797 7.79927 11.38293 9.51849 -0.001485 0.000853 -0.005971 7.97631 5.10037 8.81806 0.001424 0.002492 0.003021 6.47167 10.48808 9.63172 -0.001508 0.000255 -0.003715 6.41226 5.31184 8.87639 0.001203 0.002380 0.005950 0.25126 10.22499 6.19659 0.000427 -0.000976 -0.003103 0.87343 6.09729 5.90944 -0.000835 -0.004964 -0.003265 0.32303 11.51464 7.04512 -0.001365 -0.003391 -0.003611 1.22778 4.97291 6.93962 -0.000591 -0.004163 -0.000097 3.71467 8.16319 3.24529 -0.004058 -0.002571 -0.001248 4.01832 6.76412 2.70097 0.000397 -0.003564 0.001141 7.69493 1.90157 0.75561 0.006986 -0.000249 -0.004271 7.92819 1.44188 22.30065 0.001213 0.003454 -0.006852 5.05657 15.21294 9.25227 -0.007635 -0.002478 -0.000850 3.84432 14.51013 9.93836 0.006754 -0.000942 -0.007397 1.34438 2.57859 4.98052 0.001275 -0.006660 0.002972 1.78035 13.61697 4.48786 0.005336 -0.001239 0.011031 0.50275 2.07196 3.74983 -0.001626 -0.006684 -0.002268 0.71436 14.35699 3.62200 0.001688 -0.001762 0.002455 6.28207 7.53837 0.40451 0.003727 -0.001541 -0.000621 5.15501 9.05235 1.51668 -0.002837 0.001480 0.004545 7.79189 7.10453 0.66584 0.000113 0.002049 -0.001334 5.23620 9.56552 0.04455 -0.000339 0.003757 0.000696 0.63406 1.24211 0.14772 -0.003143 0.008366 0.000893 0.04797 14.26271 0.14317 0.007082 -0.001492 0.002192 2.23613 1.27601 0.15505 0.004058 0.002181 -0.001838 1.24614 15.33404 0.21262 0.002761 0.002522 -0.002130 7.26996 1.95930 4.41045 -0.004504 0.005422 -0.001721 7.54069 14.33011 3.86999 0.001563 0.010306 0.001680 6.92658 2.99771 3.27656 -0.000847 -0.000505 0.000881 6.98938 13.18854 2.91610 -0.000858 -0.005942 0.000647 5.81709 0.04056 7.33814 0.004516 -0.000436 -0.004903 4.28121 15.99390 7.36944 -0.004055 -0.000955 -0.000227 ----------------------------------------------------------------------------------- total drift: -0.007281 0.002305 -0.005962 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8090081393 eV energy without entropy= -680.8090081393 energy(sigma->0) = -680.80900814 d Force = 0.1738911E-05[ 0.152E-05, 0.196E-05] d Energy = 0.2036862E-05-0.298E-06 d Force = 0.1172316E-02[ 0.117E-02, 0.117E-02] d Ewald = 0.1172374E-02-0.583E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2540182E-06 (-0.1898367E-06) number of electron 559.9999996 magnetization augmentation part 34.7865540 magnetization free energy = -0.671236632589E+03 energy without entropy= -0.671236632589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2382003E-06 ( 0.7126993E-07) number of electron 559.9999996 magnetization augmentation part 34.7865540 magnetization free energy = -0.671236632827E+03 energy without entropy= -0.671236632827E+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 -39.1000 2 -39.1957 3 -38.4864 4 -38.9827 5 -38.5229 6 -38.7624 7 -38.8220 8 -38.6231 9 -43.0663 10 -42.7933 11 -42.9557 12 -43.5646 13 -43.6420 14 -43.6083 15 -43.3306 16 -43.4444 17 -98.4039 18 -98.4412 19 -98.3517 20 -98.7257 21 -98.9368 22 -98.3209 23 -97.9788 24 -97.7758 25 -97.5927 26 -96.9960 27 -96.7983 28 -97.5664 29 -96.9130 30 -96.6503 31 -97.6165 32 -97.1899 33 -78.2137 34 -78.1019 35 -77.9205 36 -78.1815 37 -78.2868 38 -77.8349 39 -77.7168 40 -78.0781 41 -77.7060 42 -78.4902 43 -78.1454 44 -78.6660 45 -78.0849 46 -78.1840 47 -77.7291 48 -78.1399 49 -79.5945 50 -79.4291 51 -78.9584 52 -78.6688 53 -78.7579 54 -79.2585 55 -78.8491 56 -78.4174 57 -78.7451 58 -79.0112 59 -79.4681 60 -77.7406 61 -77.4532 62 -78.6102 63 -77.5049 64 -78.3877 65 -78.0052 66 -78.6390 67 -78.0978 68 -77.3666 69 -77.4601 70 -77.8744 71 -77.3826 72 -78.5513 73 -78.0345 74 -77.5329 75 -77.3310 76 -77.8702 77 -79.0435 78 -78.7511 79 -79.3944 80 -79.0366 81 -79.4265 82 -77.8389 83 -78.4545 84 -78.6689 85 -78.6782 86 -78.8973 87 -42.5523 88 -43.2723 89 -42.6392 90 -42.9529 91 -42.3623 92 -42.5151 93 -42.2948 94 -41.5563 95 -41.9386 96 -41.9542 97 -42.0886 98 -43.1706 99 -42.1148 100 -42.0649 101 -41.9289 102 -41.8023 103 -42.3501 104 -42.5822 105 -41.8585 106 -42.5217 107 -42.7139 108 -42.9516 109 -41.5157 110 -42.0094 111 -42.0272 112 -42.4093 113 -42.2937 114 -42.6233 115 -41.9729 116 -41.9864 117 -42.2263 118 -42.3955 119 -42.4834 120 -43.2268 121 -41.2335 122 -42.5418 123 -41.5200 124 -40.8127 125 -42.0547 126 -42.3195 127 -41.9025 128 -41.5729 129 -42.4046 130 -42.3827 E-fermi : -3.4857 XC(G=0): -4.1611 alpha+bet : -3.3226 Fermi energy: -3.4856533156 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9207 2.00000 2 -31.8305 2.00000 3 -31.7115 2.00000 4 -31.5572 2.00000 5 -31.4746 2.00000 6 -31.3607 2.00000 7 -31.2631 2.00000 8 -31.2381 2.00000 9 -27.3751 2.00000 10 -27.1024 2.00000 11 -26.8873 2.00000 12 -26.7465 2.00000 13 -26.7044 2.00000 14 -26.6532 2.00000 15 -26.2624 2.00000 16 -26.2062 2.00000 17 -24.2601 2.00000 18 -24.1535 2.00000 19 -24.0745 2.00000 20 -23.9683 2.00000 21 -23.9022 2.00000 22 -23.8862 2.00000 23 -23.7848 2.00000 24 -23.7539 2.00000 25 -23.6290 2.00000 26 -23.5595 2.00000 27 -23.4769 2.00000 28 -23.4757 2.00000 29 -23.4280 2.00000 30 -23.4125 2.00000 31 -23.3909 2.00000 32 -23.3806 2.00000 33 -23.2416 2.00000 34 -23.2330 2.00000 35 -23.1920 2.00000 36 -23.1541 2.00000 37 -23.0918 2.00000 38 -23.0274 2.00000 39 -22.9796 2.00000 40 -22.9067 2.00000 41 -22.8989 2.00000 42 -22.8791 2.00000 43 -22.7446 2.00000 44 -22.6706 2.00000 45 -22.6146 2.00000 46 -22.5981 2.00000 47 -22.5915 2.00000 48 -22.5721 2.00000 49 -22.5183 2.00000 50 -22.5115 2.00000 51 -22.4873 2.00000 52 -22.4312 2.00000 53 -22.4231 2.00000 54 -22.4049 2.00000 55 -22.3616 2.00000 56 -22.3610 2.00000 57 -22.2641 2.00000 58 -22.2225 2.00000 59 -22.1628 2.00000 60 -21.9884 2.00000 61 -21.8238 2.00000 62 -21.7170 2.00000 63 -17.3186 2.00000 64 -17.2553 2.00000 65 -17.2349 2.00000 66 -16.8664 2.00000 67 -16.6625 2.00000 68 -16.5003 2.00000 69 -16.4064 2.00000 70 -16.3261 2.00000 71 -15.4916 2.00000 72 -15.4185 2.00000 73 -15.3667 2.00000 74 -15.3609 2.00000 75 -15.3327 2.00000 76 -15.2719 2.00000 77 -15.2342 2.00000 78 -15.2220 2.00000 79 -15.2167 2.00000 80 -15.1405 2.00000 81 -15.0885 2.00000 82 -15.0460 2.00000 83 -14.9873 2.00000 84 -14.9591 2.00000 85 -14.9543 2.00000 86 -14.9444 2.00000 87 -14.9035 2.00000 88 -14.8484 2.00000 89 -14.8336 2.00000 90 -14.8182 2.00000 91 -14.7820 2.00000 92 -14.7568 2.00000 93 -14.7421 2.00000 94 -14.7151 2.00000 95 -13.0589 2.00000 96 -13.0111 2.00000 97 -12.6954 2.00000 98 -12.6202 2.00000 99 -12.5674 2.00000 100 -12.4674 2.00000 101 -12.1546 2.00000 102 -12.0502 2.00000 103 -11.9187 2.00000 104 -11.7938 2.00000 105 -11.7651 2.00000 106 -11.7499 2.00000 107 -11.7438 2.00000 108 -11.6469 2.00000 109 -11.6117 2.00000 110 -11.5377 2.00000 111 -11.4614 2.00000 112 -11.4214 2.00000 113 -11.4109 2.00000 114 -11.3207 2.00000 115 -11.2463 2.00000 116 -11.1495 2.00000 117 -11.1178 2.00000 118 -11.0775 2.00000 119 -11.0350 2.00000 120 -10.9858 2.00000 121 -10.9465 2.00000 122 -10.8091 2.00000 123 -10.7618 2.00000 124 -10.7018 2.00000 125 -10.5150 2.00000 126 -10.4832 2.00000 127 -10.3631 2.00000 128 -10.3132 2.00000 129 -10.2766 2.00000 130 -10.2256 2.00000 131 -10.1457 2.00000 132 -10.1321 2.00000 133 -10.1075 2.00000 134 -10.0831 2.00000 135 -9.9978 2.00000 136 -9.9483 2.00000 137 -9.8306 2.00000 138 -9.7947 2.00000 139 -9.6628 2.00000 140 -9.5404 2.00000 141 -9.5398 2.00000 142 -9.4452 2.00000 143 -9.4204 2.00000 144 -9.3975 2.00000 145 -9.3699 2.00000 146 -9.3287 2.00000 147 -9.2617 2.00000 148 -9.1926 2.00000 149 -9.1564 2.00000 150 -9.1171 2.00000 151 -9.1060 2.00000 152 -9.0577 2.00000 153 -9.0372 2.00000 154 -8.9476 2.00000 155 -8.9438 2.00000 156 -8.7648 2.00000 157 -8.7507 2.00000 158 -8.5768 2.00000 159 -8.5604 2.00000 160 -8.5166 2.00000 161 -8.3409 2.00000 162 -8.2282 2.00000 163 -8.1870 2.00000 164 -8.1510 2.00000 165 -8.1026 2.00000 166 -7.8781 2.00000 167 -7.7814 2.00000 168 -7.7592 2.00000 169 -7.6001 2.00000 170 -7.5094 2.00000 171 -7.4727 2.00000 172 -7.3148 2.00000 173 -7.2365 2.00000 174 -7.2104 2.00000 175 -7.1474 2.00000 176 -7.1319 2.00000 177 -7.0605 2.00000 178 -7.0008 2.00000 179 -6.9897 2.00000 180 -6.9611 2.00000 181 -6.9315 2.00000 182 -6.8963 2.00000 183 -6.8771 2.00000 184 -6.8426 2.00000 185 -6.8376 2.00000 186 -6.8176 2.00000 187 -6.7648 2.00000 188 -6.7126 2.00000 189 -6.6945 2.00000 190 -6.6679 2.00000 191 -6.6347 2.00000 192 -6.6306 2.00000 193 -6.6093 2.00000 194 -6.5647 2.00000 195 -6.5291 2.00000 196 -6.4824 2.00000 197 -6.4579 2.00000 198 -6.4466 2.00000 199 -6.3852 2.00000 200 -6.3500 2.00000 201 -6.3472 2.00000 202 -6.3119 2.00000 203 -6.2813 2.00000 204 -6.2717 2.00000 205 -6.2370 2.00000 206 -6.2223 2.00000 207 -6.1869 2.00000 208 -6.1660 2.00000 209 -6.1341 2.00000 210 -6.1012 2.00000 211 -6.0673 2.00000 212 -6.0635 2.00000 213 -6.0340 2.00000 214 -6.0100 2.00000 215 -5.9692 2.00000 216 -5.9479 2.00000 217 -5.9138 2.00000 218 -5.8708 2.00000 219 -5.8091 2.00000 220 -5.7806 2.00000 221 -5.7363 2.00000 222 -5.7225 2.00000 223 -5.7062 2.00000 224 -5.6839 2.00000 225 -5.6427 2.00000 226 -5.6261 2.00000 227 -5.6083 2.00000 228 -5.5916 2.00000 229 -5.5810 2.00000 230 -5.5303 2.00000 231 -5.5152 2.00000 232 -5.4778 2.00000 233 -5.4354 2.00000 234 -5.4054 2.00000 235 -5.2972 2.00000 236 -5.2745 2.00000 237 -5.2456 2.00000 238 -5.2280 2.00000 239 -5.2087 2.00000 240 -5.1610 2.00000 241 -5.1168 2.00000 242 -5.0490 2.00000 243 -5.0205 2.00000 244 -4.9424 2.00000 245 -4.9276 2.00000 246 -4.8756 2.00000 247 -4.8556 2.00000 248 -4.8221 2.00000 249 -4.7986 2.00000 250 -4.7801 2.00000 251 -4.7460 2.00000 252 -4.7241 2.00000 253 -4.6842 2.00000 254 -4.6742 2.00000 255 -4.6460 2.00000 256 -4.6082 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-40.30068 -9.45541 -78.41447 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25391 -10.80984 -8.18354 0.20478 0.26394 0.51054 ------------------------------------------------------------------------------------- Total -5.77953 -2.96389 -2.91450 -2.02262 0.01572 -0.28828 in kB -2.61153 -1.33926 -1.31694 -0.91394 0.00710 -0.13026 external pressure = -1.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- 8.25133 8.20728 3.94169 -0.002219 -0.005201 -0.000306 5.38912 7.89673 6.44187 0.000380 0.001839 0.000241 5.57929 13.15345 6.01477 0.000159 0.000935 -0.000258 5.76760 2.88003 6.74515 -0.000750 -0.000654 0.002995 0.03002 0.10202 6.19233 -0.001685 0.001887 0.001789 3.67914 0.32088 3.59279 0.002579 0.001565 -0.003269 2.87163 4.80150 4.25325 0.000988 0.002771 0.000773 2.73287 10.81613 4.45345 -0.000218 0.001904 -0.001964 8.95063 12.22025 4.73193 0.002794 -0.002434 -0.000033 8.82851 4.05938 5.12499 -0.000789 0.002425 -0.001815 1.80849 13.11948 1.65744 -0.003637 0.001401 0.005505 1.80330 2.88688 8.53576 -0.003530 0.000399 -0.006002 1.70400 7.55337 1.56025 -0.003555 -0.007499 -0.005275 2.23257 8.10578 8.09990 0.012323 0.009586 0.001282 6.55480 5.01970 1.35464 0.003677 0.001475 0.000347 5.78944 12.83367 9.46234 0.001965 0.002236 0.003967 8.52631 13.46772 7.86511 0.000849 -0.001209 0.001777 8.78603 2.67086 8.21960 -0.008069 0.006358 -0.005024 4.19243 10.48137 8.15056 0.003755 0.002956 -0.001052 3.79967 5.36781 8.10296 0.011759 0.004089 0.009850 9.52413 5.55394 2.19190 -0.015145 -0.017002 -0.003094 0.17702 10.39470 2.01355 0.013752 0.004144 0.001346 4.68328 3.12685 1.46023 -0.001823 -0.011954 -0.025879 4.32407 13.03175 2.38031 0.026952 -0.004975 -0.008768 2.01996 7.94633 5.74019 0.004206 -0.002083 0.001988 8.31645 8.74483 7.01793 0.005697 -0.000686 -0.001114 2.77909 14.57959 6.23634 -0.000746 0.001471 -0.000663 2.72339 2.15307 6.37897 -0.003182 0.004665 -0.000608 6.54429 0.09641 5.16540 0.004948 -0.000167 -0.001721 0.44065 0.11447 3.12737 0.000205 -0.002052 0.000988 5.87690 5.97956 3.49771 -0.004040 -0.002665 0.001959 5.36665 9.44252 3.57824 0.000707 -0.001491 0.000757 4.26300 11.87257 8.72554 -0.003821 -0.010512 -0.002363 4.73591 4.64876 8.97615 -0.015159 0.008991 -0.007732 8.97666 12.13435 8.34901 -0.001540 -0.003479 -0.001433 9.48996 3.93497 8.68706 0.001929 0.001187 0.003249 7.05919 13.64158 8.22512 0.002430 0.002300 -0.002621 7.50555 2.46053 8.86897 0.001749 -0.000635 0.001317 9.28598 14.57210 8.44787 -0.005827 -0.000247 -0.010555 0.20440 1.59898 8.49772 0.005096 -0.005353 -0.000903 5.25816 9.63367 8.73369 -0.000362 0.004940 -0.001213 3.67350 6.81385 8.49696 -0.000181 -0.010747 -0.000106 2.84521 9.90803 8.50931 -0.010453 -0.007529 -0.000196 2.41292 4.76586 8.27793 0.004947 0.004893 0.006935 8.60282 13.51951 6.36175 0.000733 0.002728 0.009398 8.60924 2.74516 6.72342 -0.004001 -0.003764 0.009265 4.32815 10.55903 6.68056 0.005124 0.000454 -0.000872 4.21535 5.29600 6.68316 0.005273 -0.000782 -0.000250 0.59528 7.23138 8.83026 -0.002506 -0.000767 0.003927 2.94324 7.09845 0.02202 -0.004459 -0.005755 -0.000310 7.31268 11.07016 5.32500 0.000762 0.003111 0.000174 7.43558 5.28898 5.95299 -0.001187 0.004877 -0.003112 2.28348 15.19563 9.22216 -0.005436 0.000431 -0.000469 2.88203 1.68545 9.70570 0.002931 -0.000629 0.003646 6.93925 11.28988 10.01124 0.000400 0.003314 -0.004428 7.25065 5.68917 8.50713 -0.001110 -0.004442 -0.005732 0.53737 11.16729 6.13259 0.004896 0.001006 -0.000769 0.74061 5.13823 6.09699 -0.000190 0.006221 0.000888 3.25480 7.37779 2.84355 0.006250 -0.000356 0.005064 4.56315 4.57201 0.96145 0.002499 -0.006638 0.007766 3.45462 11.89123 1.87769 -0.009427 -0.005546 -0.003873 8.57492 4.68834 1.45855 0.015695 0.011018 0.007771 8.58483 9.76941 1.47190 -0.005192 -0.008943 -0.006140 1.34724 5.26920 1.91140 -0.004136 -0.007086 0.005826 0.53008 11.65145 1.30169 0.000647 -0.008492 0.001811 9.34153 6.99946 1.72840 0.000860 -0.001953 0.003183 1.36728 9.45219 1.95785 -0.008455 0.018132 0.005267 4.19641 2.15644 0.49463 0.003528 0.015316 0.018657 3.52690 14.25489 1.94583 -0.006848 0.019273 -0.002006 6.22692 3.02315 1.64357 -0.011352 0.003885 -0.001182 5.67946 13.01289 1.82054 -0.007697 0.002239 -0.002084 9.22610 5.51262 3.64889 0.004718 0.003105 -0.012191 -0.00360 10.71230 3.48174 0.002830 -0.000612 0.001155 4.06224 2.96900 2.79146 -0.001011 0.005113 -0.002707 4.34140 12.98995 3.86012 -0.001550 -0.004507 0.014950 8.35776 1.47628 0.17078 -0.001601 0.004780 0.009787 4.83706 14.50677 9.94307 -0.004310 -0.003448 -0.005829 0.69218 2.88430 4.29547 -0.005914 0.009091 0.004510 1.06475 13.40926 3.82337 -0.003869 -0.007292 -0.004636 6.90728 6.76045 0.39074 -0.006202 0.001526 0.000979 5.08695 8.75461 0.56377 -0.001733 -0.003011 -0.000648 1.45168 0.77061 22.85979 0.002176 -0.002963 -0.007003 0.99283 14.34350 0.34972 -0.004548 0.006509 -0.003204 7.34970 2.92080 4.17480 0.001039 -0.000995 0.006075 7.68419 13.39372 3.61302 -0.000217 -0.013544 -0.008387 5.04822 0.19305 7.93895 -0.004122 0.002511 0.003429 9.35531 7.53437 8.38641 -0.000431 -0.001144 -0.001696 0.56978 6.25851 8.91829 -0.004586 0.003922 0.002128 3.74165 7.69220 0.09486 0.007879 -0.006120 0.001491 3.27314 6.17355 0.07953 0.000138 -0.003572 0.009568 6.65027 10.66256 4.70759 -0.002081 0.001721 0.002610 6.66295 5.49989 5.38529 -0.003052 0.000244 0.000871 7.52278 10.38060 6.01184 0.001999 0.000280 0.000941 7.29458 5.49557 6.94028 0.002883 0.004310 0.004982 2.45721 14.96846 8.26359 0.001917 0.002943 0.000578 2.63267 0.71033 9.55046 -0.005172 -0.007620 -0.005628 1.32542 14.96490 9.30218 0.002325 -0.000234 -0.002113 3.85402 1.73342 9.70526 0.002868 0.001237 0.002813 7.79927 11.38293 9.51849 -0.001482 0.000841 -0.005972 7.97631 5.10037 8.81806 0.001427 0.002481 0.003037 6.47167 10.48808 9.63171 -0.001513 0.000230 -0.003718 6.41226 5.31184 8.87639 0.001203 0.002380 0.005961 0.25126 10.22499 6.19659 0.000438 -0.000910 -0.003109 0.87343 6.09729 5.90944 -0.000845 -0.004997 -0.003258 0.32303 11.51464 7.04512 -0.001376 -0.003373 -0.003594 1.22778 4.97291 6.93963 -0.000584 -0.004156 -0.000078 3.71467 8.16319 3.24529 -0.004121 -0.002655 -0.001312 4.01832 6.76412 2.70097 0.000293 -0.003478 0.001146 7.69493 1.90158 0.75561 0.007066 -0.000297 -0.004338 7.92820 1.44188 22.30065 0.001185 0.003464 -0.006927 5.05657 15.21294 9.25226 -0.007660 -0.002590 -0.000735 3.84432 14.51013 9.93836 0.006887 -0.000948 -0.007382 1.34437 2.57858 4.98052 0.001310 -0.006683 0.002999 1.78035 13.61697 4.48786 0.005389 -0.001225 0.011083 0.50275 2.07196 3.74983 -0.001639 -0.006772 -0.002333 0.71436 14.35699 3.62200 0.001665 -0.001778 0.002473 6.28207 7.53837 0.40451 0.003733 -0.001547 -0.000629 5.15501 9.05235 1.51668 -0.002833 0.001514 0.004605 7.79189 7.10453 0.66584 0.000112 0.002049 -0.001341 5.23619 9.56552 0.04455 -0.000332 0.003830 0.000660 0.63406 1.24211 0.14772 -0.003277 0.008451 0.000931 0.04797 14.26271 0.14317 0.007134 -0.001487 0.002201 2.23613 1.27601 0.15505 0.004158 0.002263 -0.001808 1.24614 15.33404 0.21262 0.002770 0.002587 -0.002150 7.26996 1.95930 4.41045 -0.004511 0.005350 -0.001715 7.54069 14.33010 3.86999 0.001548 0.010406 0.001707 6.92658 2.99771 3.27656 -0.000869 -0.000509 0.000779 6.98938 13.18854 2.91610 -0.000832 -0.005926 0.000675 5.81708 0.04056 7.33813 0.004573 -0.000452 -0.004938 4.28121 15.99390 7.36944 -0.004101 -0.000987 -0.000263 ----------------------------------------------------------------------------------- total drift: -0.007093 0.002035 -0.006185 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8090089091 eV energy without entropy= -680.8090089091 energy(sigma->0) = -680.80900891 d Force = 0.2335797E-06[ 0.225E-06, 0.242E-06] d Energy = 0.7698195E-06-0.536E-06 d Force = 0.1869037E-03[ 0.187E-03, 0.187E-03] d Ewald = 0.1869036E-03 0.102E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.5047768E-06 ( 0.7835096E-07) number of electron 559.9999996 magnetization augmentation part 34.7865517 magnetization free energy = -0.671236633094E+03 energy without entropy= -0.671236633094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1802182E-06 ( 0.9151892E-07) number of electron 559.9999996 magnetization augmentation part 34.7865517 magnetization free energy = -0.671236633274E+03 energy without entropy= -0.671236633274E+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 -39.1001 2 -39.1958 3 -38.4864 4 -38.9828 5 -38.5230 6 -38.7625 7 -38.8221 8 -38.6231 9 -43.0663 10 -42.7934 11 -42.9557 12 -43.5647 13 -43.6420 14 -43.6084 15 -43.3306 16 -43.4444 17 -98.4039 18 -98.4413 19 -98.3518 20 -98.7258 21 -98.9368 22 -98.3209 23 -97.9788 24 -97.7758 25 -97.5928 26 -96.9960 27 -96.7984 28 -97.5665 29 -96.9130 30 -96.6503 31 -97.6166 32 -97.1899 33 -78.2138 34 -78.1020 35 -77.9206 36 -78.1816 37 -78.2868 38 -77.8350 39 -77.7169 40 -78.0782 41 -77.7060 42 -78.4903 43 -78.1455 44 -78.6661 45 -78.0849 46 -78.1841 47 -77.7292 48 -78.1400 49 -79.5945 50 -79.4291 51 -78.9585 52 -78.6688 53 -78.7579 54 -79.2586 55 -78.8491 56 -78.4174 57 -78.7451 58 -79.0113 59 -79.4681 60 -77.7406 61 -77.4532 62 -78.6102 63 -77.5049 64 -78.3877 65 -78.0052 66 -78.6390 67 -78.0978 68 -77.3666 69 -77.4601 70 -77.8744 71 -77.3826 72 -78.5513 73 -78.0345 74 -77.5330 75 -77.3310 76 -77.8701 77 -79.0435 78 -78.7512 79 -79.3944 80 -79.0366 81 -79.4265 82 -77.8389 83 -78.4545 84 -78.6689 85 -78.6782 86 -78.8973 87 -42.5523 88 -43.2724 89 -42.6392 90 -42.9529 91 -42.3624 92 -42.5152 93 -42.2948 94 -41.5564 95 -41.9387 96 -41.9543 97 -42.0886 98 -43.1707 99 -42.1148 100 -42.0650 101 -41.9289 102 -41.8023 103 -42.3502 104 -42.5823 105 -41.8585 106 -42.5218 107 -42.7139 108 -42.9517 109 -41.5156 110 -42.0093 111 -42.0271 112 -42.4092 113 -42.2938 114 -42.6233 115 -41.9729 116 -41.9864 117 -42.2263 118 -42.3955 119 -42.4834 120 -43.2268 121 -41.2335 122 -42.5419 123 -41.5200 124 -40.8127 125 -42.0548 126 -42.3195 127 -41.9026 128 -41.5729 129 -42.4046 130 -42.3827 E-fermi : -3.4854 XC(G=0): -4.1605 alpha+bet : -3.3226 Fermi energy: -3.4854498071 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9207 2.00000 2 -31.8305 2.00000 3 -31.7116 2.00000 4 -31.5574 2.00000 5 -31.4747 2.00000 6 -31.3608 2.00000 7 -31.2632 2.00000 8 -31.2380 2.00000 9 -27.3751 2.00000 10 -27.1025 2.00000 11 -26.8874 2.00000 12 -26.7465 2.00000 13 -26.7045 2.00000 14 -26.6532 2.00000 15 -26.2624 2.00000 16 -26.2062 2.00000 17 -24.2601 2.00000 18 -24.1535 2.00000 19 -24.0746 2.00000 20 -23.9683 2.00000 21 -23.9022 2.00000 22 -23.8862 2.00000 23 -23.7848 2.00000 24 -23.7540 2.00000 25 -23.6290 2.00000 26 -23.5595 2.00000 27 -23.4770 2.00000 28 -23.4757 2.00000 29 -23.4281 2.00000 30 -23.4125 2.00000 31 -23.3910 2.00000 32 -23.3806 2.00000 33 -23.2416 2.00000 34 -23.2330 2.00000 35 -23.1920 2.00000 36 -23.1542 2.00000 37 -23.0919 2.00000 38 -23.0275 2.00000 39 -22.9798 2.00000 40 -22.9068 2.00000 41 -22.8989 2.00000 42 -22.8792 2.00000 43 -22.7447 2.00000 44 -22.6706 2.00000 45 -22.6146 2.00000 46 -22.5981 2.00000 47 -22.5915 2.00000 48 -22.5720 2.00000 49 -22.5184 2.00000 50 -22.5115 2.00000 51 -22.4874 2.00000 52 -22.4312 2.00000 53 -22.4232 2.00000 54 -22.4049 2.00000 55 -22.3616 2.00000 56 -22.3611 2.00000 57 -22.2640 2.00000 58 -22.2225 2.00000 59 -22.1629 2.00000 60 -21.9884 2.00000 61 -21.8238 2.00000 62 -21.7170 2.00000 63 -17.3187 2.00000 64 -17.2554 2.00000 65 -17.2350 2.00000 66 -16.8664 2.00000 67 -16.6626 2.00000 68 -16.5003 2.00000 69 -16.4064 2.00000 70 -16.3261 2.00000 71 -15.4916 2.00000 72 -15.4186 2.00000 73 -15.3667 2.00000 74 -15.3610 2.00000 75 -15.3328 2.00000 76 -15.2719 2.00000 77 -15.2343 2.00000 78 -15.2220 2.00000 79 -15.2168 2.00000 80 -15.1406 2.00000 81 -15.0886 2.00000 82 -15.0462 2.00000 83 -14.9873 2.00000 84 -14.9592 2.00000 85 -14.9543 2.00000 86 -14.9444 2.00000 87 -14.9035 2.00000 88 -14.8484 2.00000 89 -14.8337 2.00000 90 -14.8182 2.00000 91 -14.7820 2.00000 92 -14.7568 2.00000 93 -14.7422 2.00000 94 -14.7152 2.00000 95 -13.0590 2.00000 96 -13.0112 2.00000 97 -12.6954 2.00000 98 -12.6202 2.00000 99 -12.5674 2.00000 100 -12.4675 2.00000 101 -12.1546 2.00000 102 -12.0503 2.00000 103 -11.9187 2.00000 104 -11.7938 2.00000 105 -11.7652 2.00000 106 -11.7500 2.00000 107 -11.7438 2.00000 108 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-40.30078 -9.45523 -78.41443 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25391 -10.80984 -8.18354 0.20478 0.26394 0.51054 ------------------------------------------------------------------------------------- Total -5.77925 -2.96388 -2.91330 -2.02272 0.01590 -0.28830 in kB -2.61140 -1.33925 -1.31640 -0.91398 0.00718 -0.13027 external pressure = -1.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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0.677E+01 0.851E+02 0.219E+02 -.737E+01 -.925E+02 -.200E+02 0.572E+00 0.739E+01 -.188E+01 0.134E-05 0.303E-04 0.360E-04 0.962E+01 -.865E+02 0.422E+02 -.107E+02 0.943E+02 -.400E+02 0.109E+01 -.777E+01 -.217E+01 0.393E-05 0.183E-04 0.266E-04 0.213E+02 0.158E+02 0.110E+03 -.245E+02 -.152E+02 -.117E+03 0.323E+01 -.660E+00 0.684E+01 -.175E-04 0.147E-04 0.646E-04 0.257E+02 0.107E+01 0.130E+03 -.307E+02 -.264E+01 -.135E+03 0.497E+01 0.159E+01 0.509E+01 -.125E-06 -.577E-05 0.296E-04 -.568E+02 0.948E+01 -.325E+02 0.630E+02 -.106E+02 0.278E+02 -.625E+01 0.116E+01 0.470E+01 -.105E-04 0.406E-04 -.839E-05 0.547E+02 0.151E+02 -.264E+02 -.609E+02 -.170E+02 0.219E+02 0.622E+01 0.195E+01 0.447E+01 -.276E-04 0.448E-04 -.149E-04 ----------------------------------------------------------------------------------------------- 0.504E+02 -.136E+02 0.183E+02 0.128E-12 -.263E-12 -.405E-11 -.504E+02 0.136E+02 -.183E+02 -.398E-03 0.426E-03 0.806E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.25133 8.20728 3.94169 -0.002231 -0.005237 -0.000316 5.38912 7.89673 6.44187 0.000395 0.001843 0.000247 5.57929 13.15345 6.01477 0.000146 0.000963 -0.000271 5.76760 2.88003 6.74515 -0.000756 -0.000656 0.003070 0.03002 0.10202 6.19233 -0.001701 0.001911 0.001798 3.67914 0.32088 3.59279 0.002520 0.001610 -0.003329 2.87163 4.80150 4.25325 0.000987 0.002753 0.000783 2.73287 10.81613 4.45345 -0.000206 0.001885 -0.001989 8.95063 12.22025 4.73193 0.002778 -0.002418 -0.000045 8.82851 4.05938 5.12499 -0.000809 0.002429 -0.001844 1.80849 13.11948 1.65744 -0.003645 0.001388 0.005496 1.80330 2.88688 8.53576 -0.003541 0.000391 -0.005984 1.70400 7.55337 1.56025 -0.003557 -0.007486 -0.005304 2.23257 8.10578 8.09990 0.012323 0.009607 0.001295 6.55480 5.01970 1.35464 0.003693 0.001461 0.000306 5.78944 12.83367 9.46234 0.001971 0.002239 0.003971 8.52631 13.46772 7.86511 0.000806 -0.001204 0.001707 8.78603 2.67086 8.21960 -0.008104 0.006353 -0.004964 4.19243 10.48136 8.15056 0.003837 0.003019 -0.001050 3.79967 5.36781 8.10296 0.011824 0.004120 0.009937 9.52413 5.55394 2.19190 -0.015180 -0.017079 -0.003173 0.17702 10.39470 2.01355 0.013773 0.004127 0.001325 4.68328 3.12686 1.46023 -0.001817 -0.011919 -0.026136 4.32407 13.03175 2.38031 0.027032 -0.005043 -0.008768 2.01996 7.94633 5.74019 0.004304 -0.002194 0.002035 8.31645 8.74483 7.01793 0.005766 -0.000662 -0.001108 2.77909 14.57959 6.23634 -0.000756 0.001527 -0.000714 2.72339 2.15307 6.37897 -0.003127 0.004821 -0.000662 6.54428 0.09641 5.16540 0.004876 -0.000055 -0.001722 0.44065 0.11447 3.12737 0.000214 -0.002062 0.001012 5.87690 5.97956 3.49771 -0.004159 -0.002805 0.002003 5.36665 9.44252 3.57824 0.000740 -0.001547 0.000779 4.26301 11.87257 8.72554 -0.003826 -0.010538 -0.002387 4.73591 4.64876 8.97615 -0.015166 0.009006 -0.007717 8.97666 12.13435 8.34901 -0.001499 -0.003489 -0.001484 9.48996 3.93497 8.68706 0.001930 0.001209 0.003287 7.05919 13.64158 8.22512 0.002463 0.002303 -0.002659 7.50555 2.46053 8.86897 0.001810 -0.000638 0.001371 9.28598 14.57210 8.44787 -0.005805 -0.000226 -0.010563 0.20440 1.59898 8.49772 0.005154 -0.005305 -0.000933 5.25816 9.63367 8.73369 -0.000374 0.004917 -0.001236 3.67350 6.81385 8.49696 -0.000191 -0.010763 -0.000098 2.84521 9.90803 8.50931 -0.010483 -0.007553 -0.000216 2.41292 4.76587 8.27793 0.004980 0.004908 0.006951 8.60282 13.51951 6.36175 0.000772 0.002744 0.009393 8.60924 2.74516 6.72342 -0.004040 -0.003711 0.009287 4.32815 10.55903 6.68056 0.005113 0.000446 -0.000880 4.21535 5.29600 6.68316 0.005304 -0.000805 -0.000223 0.59528 7.23138 8.83026 -0.002493 -0.000772 0.003942 2.94324 7.09844 0.02202 -0.004465 -0.005918 -0.000219 7.31268 11.07016 5.32500 0.000748 0.003098 0.000211 7.43558 5.28898 5.95299 -0.001161 0.004979 -0.003083 2.28348 15.19563 9.22216 -0.005464 0.000416 -0.000525 2.88204 1.68545 9.70570 0.002969 -0.000636 0.003577 6.93925 11.28988 10.01124 0.000455 0.003302 -0.004488 7.25065 5.68917 8.50713 -0.001095 -0.004452 -0.005727 0.53737 11.16729 6.13259 0.004921 0.000997 -0.000783 0.74061 5.13823 6.09699 -0.000164 0.006210 0.000934 3.25480 7.37779 2.84355 0.006244 -0.000391 0.005110 4.56315 4.57201 0.96145 0.002472 -0.006612 0.007733 3.45462 11.89123 1.87769 -0.009443 -0.005515 -0.003890 8.57492 4.68834 1.45855 0.015663 0.011035 0.007807 8.58483 9.76941 1.47190 -0.005182 -0.009002 -0.006133 1.34724 5.26920 1.91140 -0.004132 -0.007196 0.005905 0.53008 11.65145 1.30169 0.000634 -0.008497 0.001812 9.34153 6.99946 1.72840 0.000963 -0.001989 0.003201 1.36728 9.45219 1.95785 -0.008437 0.018130 0.005318 4.19641 2.15644 0.49463 0.003504 0.015395 0.018620 3.52690 14.25489 1.94583 -0.006896 0.019291 -0.001920 6.22692 3.02315 1.64357 -0.011364 0.003913 -0.001143 5.67946 13.01289 1.82054 -0.007740 0.002251 -0.002073 9.22610 5.51262 3.64889 0.004696 0.003084 -0.012117 -0.00360 10.71230 3.48174 0.002806 -0.000651 0.001183 4.06224 2.96901 2.79146 -0.001127 0.005181 -0.002673 4.34140 12.98995 3.86012 -0.001581 -0.004574 0.014957 8.35776 1.47628 0.17078 -0.001514 0.004829 0.009816 4.83706 14.50677 9.94307 -0.004323 -0.003450 -0.005886 0.69218 2.88430 4.29547 -0.005987 0.009050 0.004566 1.06475 13.40926 3.82337 -0.003850 -0.007328 -0.004626 6.90728 6.76045 0.39074 -0.006193 0.001578 0.001017 5.08695 8.75461 0.56377 -0.001749 -0.003008 -0.000616 1.45168 0.77061 22.85979 0.002214 -0.002968 -0.007032 0.99283 14.34350 0.34972 -0.004540 0.006503 -0.003181 7.34970 2.92081 4.17480 0.000981 -0.000926 0.006113 7.68419 13.39372 3.61302 -0.000195 -0.013577 -0.008407 5.04822 0.19305 7.93895 -0.004182 0.002522 0.003378 9.35531 7.53437 8.38641 -0.000440 -0.001135 -0.001697 0.56978 6.25851 8.91829 -0.004593 0.003938 0.002138 3.74165 7.69220 0.09486 0.007878 -0.006135 0.001488 3.27314 6.17355 0.07953 0.000138 -0.003585 0.009575 6.65027 10.66256 4.70759 -0.002084 0.001728 0.002613 6.66295 5.49989 5.38529 -0.003047 0.000247 0.000873 7.52278 10.38060 6.01184 0.001991 0.000295 0.000933 7.29458 5.49557 6.94028 0.002885 0.004317 0.004986 2.45721 14.96846 8.26359 0.001913 0.002940 0.000574 2.63267 0.71033 9.55046 -0.005174 -0.007634 -0.005632 1.32542 14.96490 9.30218 0.002315 -0.000242 -0.002121 3.85402 1.73342 9.70526 0.002870 0.001229 0.002816 7.79927 11.38293 9.51849 -0.001491 0.000835 -0.005974 7.97631 5.10037 8.81806 0.001424 0.002482 0.003046 6.47167 10.48808 9.63171 -0.001506 0.000233 -0.003721 6.41226 5.31184 8.87640 0.001207 0.002384 0.005972 0.25126 10.22499 6.19659 0.000436 -0.000890 -0.003113 0.87343 6.09729 5.90944 -0.000846 -0.005002 -0.003256 0.32303 11.51464 7.04512 -0.001384 -0.003361 -0.003587 1.22778 4.97291 6.93963 -0.000594 -0.004155 -0.000080 3.71467 8.16319 3.24529 -0.004133 -0.002667 -0.001322 4.01832 6.76412 2.70098 0.000267 -0.003461 0.001143 7.69493 1.90158 0.75561 0.007092 -0.000300 -0.004365 7.92820 1.44188 22.30065 0.001192 0.003491 -0.006953 5.05657 15.21294 9.25226 -0.007670 -0.002622 -0.000710 3.84432 14.51013 9.93836 0.006913 -0.000960 -0.007385 1.34437 2.57858 4.98052 0.001299 -0.006691 0.002997 1.78035 13.61697 4.48786 0.005393 -0.001228 0.011088 0.50275 2.07196 3.74983 -0.001656 -0.006798 -0.002350 0.71436 14.35699 3.62200 0.001660 -0.001784 0.002476 6.28207 7.53837 0.40451 0.003739 -0.001542 -0.000636 5.15501 9.05235 1.51668 -0.002836 0.001518 0.004600 7.79189 7.10453 0.66584 0.000108 0.002056 -0.001353 5.23619 9.56552 0.04455 -0.000343 0.003837 0.000658 0.63406 1.24211 0.14772 -0.003317 0.008479 0.000926 0.04797 14.26271 0.14317 0.007140 -0.001482 0.002197 2.23613 1.27601 0.15505 0.004176 0.002283 -0.001823 1.24614 15.33404 0.21262 0.002772 0.002615 -0.002161 7.26996 1.95930 4.41045 -0.004526 0.005334 -0.001712 7.54069 14.33010 3.86999 0.001548 0.010422 0.001700 6.92658 2.99771 3.27656 -0.000879 -0.000499 0.000748 6.98938 13.18854 2.91610 -0.000831 -0.005925 0.000672 5.81708 0.04056 7.33813 0.004573 -0.000457 -0.004953 4.28121 15.99390 7.36944 -0.004104 -0.000996 -0.000272 ----------------------------------------------------------------------------------- total drift: -0.006864 0.001863 -0.006111 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8090095020 eV energy without entropy= -680.8090095020 energy(sigma->0) = -680.80900950 d Force = 0.4657181E-07[ 0.478E-07, 0.454E-07] d Energy = 0.5928607E-06-0.546E-06 d Force = 0.3773626E-04[ 0.377E-04, 0.377E-04] d Ewald = 0.3773610E-04 0.160E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3784662E-06 ( 0.9300165E-07) number of electron 559.9999996 magnetization augmentation part 34.7865497 magnetization free energy = -0.671236633472E+03 energy without entropy= -0.671236633472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1279914E-06 ( 0.9406413E-07) number of electron 559.9999996 magnetization augmentation part 34.7865497 magnetization free energy = -0.671236633600E+03 energy without entropy= -0.671236633600E+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 -39.1001 2 -39.1958 3 -38.4864 4 -38.9829 5 -38.5230 6 -38.7626 7 -38.8221 8 -38.6231 9 -43.0663 10 -42.7935 11 -42.9557 12 -43.5648 13 -43.6420 14 -43.6084 15 -43.3306 16 -43.4444 17 -98.4039 18 -98.4414 19 -98.3518 20 -98.7258 21 -98.9368 22 -98.3209 23 -97.9788 24 -97.7759 25 -97.5929 26 -96.9961 27 -96.7984 28 -97.5666 29 -96.9130 30 -96.6503 31 -97.6166 32 -97.1899 33 -78.2138 34 -78.1021 35 -77.9206 36 -78.1817 37 -78.2868 38 -77.8350 39 -77.7169 40 -78.0782 41 -77.7060 42 -78.4904 43 -78.1455 44 -78.6662 45 -78.0849 46 -78.1841 47 -77.7292 48 -78.1401 49 -79.5946 50 -79.4291 51 -78.9585 52 -78.6689 53 -78.7579 54 -79.2587 55 -78.8491 56 -78.4175 57 -78.7451 58 -79.0113 59 -79.4681 60 -77.7406 61 -77.4532 62 -78.6102 63 -77.5049 64 -78.3877 65 -78.0052 66 -78.6390 67 -78.0978 68 -77.3667 69 -77.4601 70 -77.8744 71 -77.3827 72 -78.5514 73 -78.0345 74 -77.5330 75 -77.3310 76 -77.8701 77 -79.0435 78 -78.7513 79 -79.3944 80 -79.0366 81 -79.4265 82 -77.8389 83 -78.4545 84 -78.6689 85 -78.6782 86 -78.8973 87 -42.5524 88 -43.2724 89 -42.6392 90 -42.9529 91 -42.3624 92 -42.5153 93 -42.2948 94 -41.5564 95 -41.9387 96 -41.9543 97 -42.0887 98 -43.1708 99 -42.1148 100 -42.0650 101 -41.9289 102 -41.8024 103 -42.3502 104 -42.5824 105 -41.8585 106 -42.5218 107 -42.7139 108 -42.9517 109 -41.5155 110 -42.0092 111 -42.0271 112 -42.4092 113 -42.2939 114 -42.6233 115 -41.9730 116 -41.9864 117 -42.2263 118 -42.3955 119 -42.4834 120 -43.2268 121 -41.2334 122 -42.5419 123 -41.5200 124 -40.8127 125 -42.0548 126 -42.3195 127 -41.9026 128 -41.5729 129 -42.4046 130 -42.3828 E-fermi : -3.4853 XC(G=0): -4.1600 alpha+bet : -3.3226 Fermi energy: -3.4852827575 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9208 2.00000 2 -31.8306 2.00000 3 -31.7116 2.00000 4 -31.5574 2.00000 5 -31.4747 2.00000 6 -31.3608 2.00000 7 -31.2632 2.00000 8 -31.2381 2.00000 9 -27.3751 2.00000 10 -27.1026 2.00000 11 -26.8874 2.00000 12 -26.7465 2.00000 13 -26.7045 2.00000 14 -26.6532 2.00000 15 -26.2625 2.00000 16 -26.2062 2.00000 17 -24.2601 2.00000 18 -24.1536 2.00000 19 -24.0746 2.00000 20 -23.9684 2.00000 21 -23.9022 2.00000 22 -23.8862 2.00000 23 -23.7849 2.00000 24 -23.7541 2.00000 25 -23.6290 2.00000 26 -23.5595 2.00000 27 -23.4770 2.00000 28 -23.4757 2.00000 29 -23.4281 2.00000 30 -23.4126 2.00000 31 -23.3910 2.00000 32 -23.3806 2.00000 33 -23.2417 2.00000 34 -23.2330 2.00000 35 -23.1920 2.00000 36 -23.1542 2.00000 37 -23.0919 2.00000 38 -23.0276 2.00000 39 -22.9798 2.00000 40 -22.9069 2.00000 41 -22.8990 2.00000 42 -22.8792 2.00000 43 -22.7447 2.00000 44 -22.6707 2.00000 45 -22.6147 2.00000 46 -22.5981 2.00000 47 -22.5915 2.00000 48 -22.5720 2.00000 49 -22.5184 2.00000 50 -22.5115 2.00000 51 -22.4874 2.00000 52 -22.4312 2.00000 53 -22.4232 2.00000 54 -22.4049 2.00000 55 -22.3616 2.00000 56 -22.3611 2.00000 57 -22.2640 2.00000 58 -22.2225 2.00000 59 -22.1629 2.00000 60 -21.9884 2.00000 61 -21.8238 2.00000 62 -21.7171 2.00000 63 -17.3187 2.00000 64 -17.2555 2.00000 65 -17.2350 2.00000 66 -16.8665 2.00000 67 -16.6626 2.00000 68 -16.5003 2.00000 69 -16.4065 2.00000 70 -16.3261 2.00000 71 -15.4917 2.00000 72 -15.4186 2.00000 73 -15.3668 2.00000 74 -15.3610 2.00000 75 -15.3328 2.00000 76 -15.2720 2.00000 77 -15.2344 2.00000 78 -15.2221 2.00000 79 -15.2168 2.00000 80 -15.1407 2.00000 81 -15.0887 2.00000 82 -15.0462 2.00000 83 -14.9874 2.00000 84 -14.9592 2.00000 85 -14.9543 2.00000 86 -14.9444 2.00000 87 -14.9035 2.00000 88 -14.8484 2.00000 89 -14.8337 2.00000 90 -14.8182 2.00000 91 -14.7821 2.00000 92 -14.7568 2.00000 93 -14.7422 2.00000 94 -14.7152 2.00000 95 -13.0590 2.00000 96 -13.0112 2.00000 97 -12.6954 2.00000 98 -12.6202 2.00000 99 -12.5674 2.00000 100 -12.4675 2.00000 101 -12.1546 2.00000 102 -12.0504 2.00000 103 -11.9187 2.00000 104 -11.7938 2.00000 105 -11.7652 2.00000 106 -11.7500 2.00000 107 -11.7439 2.00000 108 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-40.30081 -9.45517 -78.41443 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25391 -10.80984 -8.18354 0.20478 0.26395 0.51054 ------------------------------------------------------------------------------------- Total -5.77913 -2.96385 -2.91271 -2.02275 0.01598 -0.28831 in kB -2.61135 -1.33924 -1.31613 -0.91400 0.00722 -0.13027 external pressure = -1.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- 8.25133 8.20728 3.94169 -0.002235 -0.005250 -0.000320 5.38912 7.89673 6.44187 0.000399 0.001842 0.000246 5.57929 13.15345 6.01477 0.000140 0.000974 -0.000277 5.76760 2.88003 6.74515 -0.000760 -0.000654 0.003090 0.03002 0.10202 6.19233 -0.001703 0.001923 0.001801 3.67914 0.32088 3.59279 0.002500 0.001630 -0.003353 2.87163 4.80150 4.25325 0.000988 0.002744 0.000784 2.73287 10.81613 4.45345 -0.000203 0.001877 -0.001997 8.95063 12.22025 4.73193 0.002772 -0.002413 -0.000051 8.82851 4.05938 5.12499 -0.000815 0.002431 -0.001859 1.80849 13.11948 1.65744 -0.003647 0.001386 0.005488 1.80330 2.88688 8.53576 -0.003545 0.000389 -0.005977 1.70400 7.55337 1.56025 -0.003558 -0.007483 -0.005320 2.23257 8.10578 8.09990 0.012324 0.009618 0.001299 6.55480 5.01970 1.35464 0.003695 0.001453 0.000285 5.78944 12.83367 9.46234 0.001974 0.002240 0.003974 8.52631 13.46772 7.86511 0.000795 -0.001204 0.001689 8.78603 2.67086 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13.64158 8.22512 0.002481 0.002304 -0.002675 7.50555 2.46053 8.86897 0.001833 -0.000640 0.001391 9.28598 14.57210 8.44787 -0.005797 -0.000219 -0.010567 0.20440 1.59898 8.49772 0.005175 -0.005279 -0.000949 5.25816 9.63367 8.73369 -0.000379 0.004905 -0.001246 3.67350 6.81385 8.49696 -0.000197 -0.010771 -0.000096 2.84521 9.90803 8.50931 -0.010503 -0.007568 -0.000222 2.41292 4.76587 8.27793 0.004991 0.004913 0.006958 8.60282 13.51951 6.36175 0.000788 0.002751 0.009379 8.60924 2.74516 6.72342 -0.004051 -0.003690 0.009305 4.32815 10.55903 6.68056 0.005109 0.000441 -0.000885 4.21535 5.29600 6.68316 0.005315 -0.000814 -0.000205 0.59528 7.23138 8.83026 -0.002485 -0.000775 0.003949 2.94324 7.09844 0.02202 -0.004463 -0.005969 -0.000175 7.31268 11.07016 5.32500 0.000743 0.003089 0.000224 7.43558 5.28898 5.95299 -0.001152 0.005012 -0.003072 2.28348 15.19563 9.22216 -0.005473 0.000416 -0.000540 2.88204 1.68545 9.70570 0.002973 -0.000626 0.003555 6.93925 11.28988 10.01124 0.000474 0.003298 -0.004514 7.25065 5.68917 8.50713 -0.001090 -0.004459 -0.005728 0.53737 11.16729 6.13259 0.004933 0.000990 -0.000788 0.74061 5.13823 6.09699 -0.000159 0.006201 0.000943 3.25480 7.37779 2.84355 0.006238 -0.000408 0.005131 4.56315 4.57201 0.96145 0.002462 -0.006584 0.007720 3.45462 11.89123 1.87769 -0.009452 -0.005509 -0.003900 8.57492 4.68834 1.45855 0.015655 0.011053 0.007829 8.58483 9.76941 1.47190 -0.005177 -0.009025 -0.006129 1.34724 5.26920 1.91140 -0.004118 -0.007238 0.005937 0.53008 11.65145 1.30169 0.000630 -0.008503 0.001817 9.34153 6.99946 1.72840 0.001002 -0.002009 0.003214 1.36728 9.45219 1.95785 -0.008423 0.018126 0.005335 4.19641 2.15644 0.49463 0.003495 0.015419 0.018599 3.52690 14.25489 1.94583 -0.006909 0.019293 -0.001885 6.22692 3.02315 1.64357 -0.011383 0.003928 -0.001120 5.67946 13.01289 1.82054 -0.007756 0.002256 -0.002069 9.22610 5.51262 3.64889 0.004686 0.003075 -0.012083 -0.00360 10.71230 3.48174 0.002797 -0.000664 0.001193 4.06224 2.96901 2.79146 -0.001170 0.005208 -0.002668 4.34140 12.98995 3.86012 -0.001591 -0.004600 0.014965 8.35776 1.47628 0.17078 -0.001512 0.004831 0.009828 4.83706 14.50677 9.94307 -0.004336 -0.003439 -0.005911 0.69218 2.88430 4.29547 -0.006005 0.009037 0.004591 1.06475 13.40926 3.82337 -0.003841 -0.007337 -0.004622 6.90728 6.76045 0.39074 -0.006188 0.001599 0.001039 5.08695 8.75461 0.56377 -0.001756 -0.003012 -0.000598 1.45168 0.77061 22.85979 0.002231 -0.002972 -0.007031 0.99283 14.34350 0.34972 -0.004533 0.006497 -0.003171 7.34970 2.92081 4.17480 0.000962 -0.000903 0.006132 7.68419 13.39372 3.61302 -0.000190 -0.013580 -0.008409 5.04822 0.19305 7.93895 -0.004203 0.002534 0.003361 9.35531 7.53437 8.38641 -0.000443 -0.001130 -0.001700 0.56978 6.25851 8.91829 -0.004595 0.003942 0.002141 3.74165 7.69220 0.09486 0.007877 -0.006139 0.001485 3.27314 6.17355 0.07953 0.000138 -0.003591 0.009575 6.65027 10.66256 4.70759 -0.002084 0.001731 0.002614 6.66295 5.49989 5.38529 -0.003047 0.000249 0.000870 7.52278 10.38060 6.01184 0.001987 0.000301 0.000928 7.29458 5.49557 6.94028 0.002886 0.004320 0.004986 2.45721 14.96846 8.26359 0.001912 0.002938 0.000573 2.63267 0.71033 9.55046 -0.005176 -0.007643 -0.005634 1.32542 14.96490 9.30218 0.002311 -0.000245 -0.002124 3.85402 1.73342 9.70526 0.002875 0.001226 0.002818 7.79927 11.38293 9.51849 -0.001494 0.000833 -0.005974 7.97631 5.10037 8.81806 0.001422 0.002484 0.003047 6.47167 10.48808 9.63171 -0.001502 0.000235 -0.003721 6.41226 5.31184 8.87640 0.001211 0.002387 0.005974 0.25126 10.22499 6.19659 0.000435 -0.000884 -0.003115 0.87343 6.09729 5.90944 -0.000846 -0.004999 -0.003258 0.32303 11.51464 7.04512 -0.001387 -0.003357 -0.003585 1.22778 4.97291 6.93963 -0.000597 -0.004154 -0.000080 3.71467 8.16319 3.24529 -0.004134 -0.002667 -0.001324 4.01832 6.76411 2.70098 0.000261 -0.003458 0.001140 7.69493 1.90158 0.75561 0.007102 -0.000304 -0.004378 7.92820 1.44188 22.30065 0.001197 0.003499 -0.006957 5.05657 15.21294 9.25226 -0.007672 -0.002634 -0.000699 3.84432 14.51013 9.93836 0.006926 -0.000963 -0.007383 1.34437 2.57858 4.98052 0.001294 -0.006693 0.002993 1.78035 13.61697 4.48786 0.005393 -0.001229 0.011086 0.50275 2.07196 3.74983 -0.001661 -0.006807 -0.002356 0.71436 14.35699 3.62200 0.001660 -0.001787 0.002476 6.28207 7.53837 0.40451 0.003740 -0.001539 -0.000640 5.15501 9.05235 1.51668 -0.002836 0.001518 0.004594 7.79189 7.10453 0.66584 0.000106 0.002058 -0.001360 5.23619 9.56552 0.04455 -0.000346 0.003839 0.000654 0.63406 1.24211 0.14772 -0.003326 0.008485 0.000919 0.04797 14.26271 0.14317 0.007139 -0.001480 0.002193 2.23613 1.27601 0.15505 0.004177 0.002286 -0.001833 1.24614 15.33404 0.21262 0.002773 0.002628 -0.002167 7.26996 1.95930 4.41045 -0.004530 0.005330 -0.001712 7.54069 14.33010 3.86999 0.001550 0.010421 0.001695 6.92658 2.99771 3.27656 -0.000883 -0.000496 0.000736 6.98938 13.18854 2.91610 -0.000830 -0.005924 0.000670 5.81708 0.04056 7.33813 0.004572 -0.000459 -0.004959 4.28121 15.99390 7.36944 -0.004105 -0.001000 -0.000275 ----------------------------------------------------------------------------------- total drift: -0.006828 0.001816 -0.005959 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8090098604 eV energy without entropy= -680.8090098604 energy(sigma->0) = -680.80900986 d Force = 0.1061774E-07[ 0.107E-07, 0.105E-07] d Energy = 0.3583995E-06-0.348E-06 d Force = 0.8308570E-05[ 0.831E-05, 0.831E-05] d Ewald = 0.8309071E-05-0.495E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3012174E-06 ( 0.9428575E-07) number of electron 559.9999996 magnetization augmentation part 34.7865489 magnetization free energy = -0.671236633774E+03 energy without entropy= -0.671236633774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.8549250E-07 ( 0.9454443E-07) number of electron 559.9999996 magnetization augmentation part 34.7865489 magnetization free energy = -0.671236633859E+03 energy without entropy= -0.671236633859E+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 -39.1002 2 -39.1959 3 -38.4864 4 -38.9829 5 -38.5230 6 -38.7626 7 -38.8222 8 -38.6231 9 -43.0663 10 -42.7935 11 -42.9557 12 -43.5648 13 -43.6420 14 -43.6085 15 -43.3306 16 -43.4444 17 -98.4039 18 -98.4414 19 -98.3518 20 -98.7258 21 -98.9369 22 -98.3209 23 -97.9788 24 -97.7759 25 -97.5929 26 -96.9961 27 -96.7984 28 -97.5666 29 -96.9131 30 -96.6504 31 -97.6167 32 -97.1899 33 -78.2138 34 -78.1021 35 -77.9206 36 -78.1817 37 -78.2868 38 -77.8351 39 -77.7169 40 -78.0783 41 -77.7060 42 -78.4904 43 -78.1455 44 -78.6662 45 -78.0849 46 -78.1842 47 -77.7292 48 -78.1401 49 -79.5946 50 -79.4291 51 -78.9585 52 -78.6689 53 -78.7580 54 -79.2587 55 -78.8491 56 -78.4175 57 -78.7451 58 -79.0113 59 -79.4681 60 -77.7406 61 -77.4532 62 -78.6102 63 -77.5049 64 -78.3877 65 -78.0052 66 -78.6390 67 -78.0978 68 -77.3667 69 -77.4601 70 -77.8744 71 -77.3827 72 -78.5514 73 -78.0345 74 -77.5330 75 -77.3310 76 -77.8701 77 -79.0435 78 -78.7513 79 -79.3944 80 -79.0366 81 -79.4265 82 -77.8389 83 -78.4545 84 -78.6690 85 -78.6782 86 -78.8974 87 -42.5524 88 -43.2724 89 -42.6392 90 -42.9529 91 -42.3624 92 -42.5153 93 -42.2949 94 -41.5565 95 -41.9387 96 -41.9543 97 -42.0887 98 -43.1708 99 -42.1148 100 -42.0651 101 -41.9289 102 -41.8024 103 -42.3502 104 -42.5824 105 -41.8585 106 -42.5219 107 -42.7139 108 -42.9517 109 -41.5155 110 -42.0092 111 -42.0272 112 -42.4093 113 -42.2939 114 -42.6233 115 -41.9730 116 -41.9865 117 -42.2263 118 -42.3955 119 -42.4834 120 -43.2268 121 -41.2334 122 -42.5419 123 -41.5199 124 -40.8127 125 -42.0548 126 -42.3195 127 -41.9026 128 -41.5729 129 -42.4047 130 -42.3828 E-fermi : -3.4851 XC(G=0): -4.1595 alpha+bet : -3.3226 Fermi energy: -3.4851423391 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9208 2.00000 2 -31.8306 2.00000 3 -31.7117 2.00000 4 -31.5575 2.00000 5 -31.4747 2.00000 6 -31.3608 2.00000 7 -31.2632 2.00000 8 -31.2381 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-------------------------------------------------------------------------------------------------------- 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 -14.602 -0.662 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.662 -1.622 0.001 -0.002 -0.000 0.001 -0.002 -0.000 0.000 0.001 -17.738 -0.000 -0.000 -17.457 -0.000 -0.000 -0.002 -0.002 -0.000 -17.737 0.002 -0.000 -17.456 0.002 -0.000 -0.000 -0.000 0.002 -17.745 -0.000 0.002 -17.464 0.000 0.001 -17.457 -0.000 -0.000 -17.174 -0.000 -0.000 -0.002 -0.002 -0.000 -17.456 0.002 -0.000 -17.172 0.002 -0.000 -0.000 -0.000 0.002 -17.464 -0.000 0.002 -17.180 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.002 0.001 0.000 -0.002 0.001 0.000 0.002 0.001 -0.000 -0.002 0.000 -0.000 -0.002 0.000 0.001 0.000 0.000 -0.000 -0.002 0.000 -0.000 -0.002 -0.003 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 2.001 -0.004 0.007 -0.037 -0.001 -0.007 0.037 0.001 0.000 0.000 -0.002 -0.001 0.002 -0.004 0.242 -0.043 0.045 0.045 0.038 -0.024 -0.043 -0.001 0.006 0.007 -0.006 -0.002 0.007 -0.043 3.404 0.168 -0.054 -1.401 -0.163 0.049 -0.017 0.040 -0.004 -0.005 -0.008 -0.037 0.045 0.168 3.697 -0.161 -0.163 -1.670 0.167 -0.007 -0.014 -0.022 -0.032 -0.003 -0.001 0.045 -0.054 -0.161 3.047 0.049 0.167 -1.121 -0.014 -0.008 -0.029 0.028 0.043 -0.007 0.038 -1.401 -0.163 0.049 1.410 0.159 -0.044 0.014 -0.032 0.003 0.004 0.007 0.037 -0.024 -0.163 -1.670 0.167 0.159 1.655 -0.174 0.006 0.012 0.024 0.028 0.003 0.001 -0.043 0.049 0.167 -1.121 -0.044 -0.174 1.205 0.012 0.007 0.025 -0.021 -0.038 0.000 -0.001 -0.017 -0.007 -0.014 0.014 0.006 0.012 0.007 -0.001 -0.000 0.000 -0.001 0.000 0.006 0.040 -0.014 -0.008 -0.032 0.012 0.007 -0.001 0.006 0.001 -0.001 0.000 -0.002 0.007 -0.004 -0.022 -0.029 0.003 0.024 0.025 -0.000 0.001 0.010 -0.002 0.000 -0.001 -0.006 -0.005 -0.032 0.028 0.004 0.028 -0.021 0.000 -0.001 -0.002 0.003 0.001 0.002 -0.002 -0.008 -0.003 0.043 0.007 0.003 -0.038 -0.001 0.000 0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251820 Edisp (eV): -9.57238 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102327.74037101264.66997************ 675.17754 -32.59476 570.25469 Hartree111334.16485110484.65389************ 419.75401 -11.77836 276.75062 E(xc) -2505.84859 -2506.53567 -2507.53452 0.79813 0.37186 2.01267 Local ************************207250.56817 -1061.41121 54.47836 -767.42912 n-local -668.71986 -678.00888 -681.33067 5.62072 -0.93234 0.78737 augment 153.88467 156.93683 165.18505 -1.86591 -0.33756 -4.76066 Kinetic 10163.66519 10222.14173 10313.67476 -40.30084 -9.45515 -78.41443 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25391 -10.80984 -8.18354 0.20478 0.26395 0.51054 ------------------------------------------------------------------------------------- Total -5.77909 -2.96384 -2.91233 -2.02277 0.01601 -0.28832 in kB -2.61133 -1.33924 -1.31596 -0.91401 0.00724 -0.13028 external pressure = -1.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- 8.25133 8.20728 3.94169 -0.002236 -0.005254 -0.000323 5.38912 7.89673 6.44187 0.000400 0.001843 0.000245 5.57929 13.15345 6.01477 0.000140 0.000975 -0.000279 5.76760 2.88003 6.74515 -0.000761 -0.000653 0.003092 0.03002 0.10202 6.19233 -0.001703 0.001925 0.001800 3.67914 0.32088 3.59279 0.002495 0.001637 -0.003362 2.87163 4.80150 4.25325 0.000989 0.002741 0.000781 2.73287 10.81613 4.45345 -0.000203 0.001876 -0.001999 8.95063 12.22025 4.73193 0.002769 -0.002410 -0.000055 8.82851 4.05938 5.12499 -0.000820 0.002432 -0.001868 1.80849 13.11948 1.65744 -0.003648 0.001387 0.005482 1.80330 2.88688 8.53576 -0.003547 0.000387 -0.005973 1.70400 7.55337 1.56025 -0.003558 -0.007483 -0.005331 2.23257 8.10578 8.09990 0.012325 0.009626 0.001301 6.55480 5.01970 1.35464 0.003695 0.001448 0.000271 5.78944 12.83367 9.46234 0.001977 0.002240 0.003978 8.52631 13.46772 7.86511 0.000788 -0.001205 0.001683 8.78603 2.67086 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13.64158 8.22512 0.002490 0.002305 -0.002682 7.50555 2.46053 8.86897 0.001847 -0.000638 0.001394 9.28598 14.57210 8.44787 -0.005791 -0.000214 -0.010568 0.20440 1.59898 8.49772 0.005186 -0.005267 -0.000955 5.25816 9.63367 8.73369 -0.000383 0.004898 -0.001252 3.67350 6.81385 8.49696 -0.000200 -0.010780 -0.000100 2.84521 9.90803 8.50931 -0.010514 -0.007576 -0.000225 2.41292 4.76587 8.27793 0.004991 0.004911 0.006955 8.60282 13.51951 6.36175 0.000796 0.002754 0.009376 8.60924 2.74516 6.72342 -0.004054 -0.003682 0.009312 4.32815 10.55903 6.68056 0.005106 0.000437 -0.000887 4.21535 5.29600 6.68316 0.005314 -0.000819 -0.000204 0.59528 7.23138 8.83026 -0.002482 -0.000779 0.003948 2.94324 7.09844 0.02202 -0.004462 -0.005978 -0.000155 7.31268 11.07016 5.32500 0.000742 0.003082 0.000229 7.43558 5.28898 5.95299 -0.001150 0.005021 -0.003066 2.28348 15.19563 9.22216 -0.005479 0.000421 -0.000548 2.88204 1.68545 9.70570 0.002977 -0.000621 0.003544 6.93925 11.28988 10.01124 0.000481 0.003296 -0.004526 7.25065 5.68917 8.50713 -0.001089 -0.004462 -0.005731 0.53737 11.16729 6.13259 0.004939 0.000985 -0.000789 0.74061 5.13823 6.09699 -0.000152 0.006203 0.000949 3.25480 7.37779 2.84355 0.006237 -0.000415 0.005141 4.56315 4.57201 0.96145 0.002458 -0.006571 0.007724 3.45462 11.89123 1.87769 -0.009457 -0.005507 -0.003902 8.57492 4.68834 1.45855 0.015653 0.011063 0.007844 8.58483 9.76941 1.47190 -0.005174 -0.009035 -0.006127 1.34724 5.26920 1.91140 -0.004113 -0.007251 0.005955 0.53008 11.65145 1.30169 0.000629 -0.008507 0.001821 9.34153 6.99946 1.72840 0.001015 -0.002014 0.003222 1.36728 9.45219 1.95785 -0.008419 0.018124 0.005343 4.19641 2.15644 0.49463 0.003493 0.015426 0.018603 3.52690 14.25489 1.94583 -0.006917 0.019298 -0.001872 6.22692 3.02315 1.64357 -0.011392 0.003935 -0.001102 5.67946 13.01289 1.82054 -0.007767 0.002257 -0.002064 9.22610 5.51262 3.64889 0.004682 0.003072 -0.012063 -0.00360 10.71230 3.48174 0.002794 -0.000670 0.001201 4.06224 2.96901 2.79146 -0.001189 0.005215 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0.000305 0.000925 7.29458 5.49557 6.94028 0.002886 0.004321 0.004986 2.45721 14.96846 8.26359 0.001912 0.002938 0.000572 2.63267 0.71033 9.55046 -0.005177 -0.007648 -0.005635 1.32542 14.96490 9.30218 0.002309 -0.000246 -0.002125 3.85402 1.73342 9.70526 0.002876 0.001225 0.002819 7.79927 11.38293 9.51849 -0.001496 0.000833 -0.005974 7.97631 5.10037 8.81806 0.001421 0.002485 0.003048 6.47167 10.48808 9.63171 -0.001499 0.000238 -0.003719 6.41226 5.31184 8.87640 0.001213 0.002388 0.005975 0.25126 10.22499 6.19659 0.000435 -0.000882 -0.003116 0.87343 6.09729 5.90944 -0.000846 -0.004998 -0.003260 0.32303 11.51464 7.04512 -0.001388 -0.003354 -0.003583 1.22778 4.97291 6.93963 -0.000599 -0.004153 -0.000082 3.71467 8.16319 3.24529 -0.004133 -0.002666 -0.001325 4.01832 6.76411 2.70098 0.000259 -0.003457 0.001138 7.69493 1.90158 0.75561 0.007106 -0.000305 -0.004384 7.92820 1.44188 22.30065 0.001197 0.003501 -0.006963 5.05657 15.21294 9.25226 -0.007673 -0.002639 -0.000694 3.84432 14.51013 9.93836 0.006932 -0.000965 -0.007382 1.34437 2.57858 4.98052 0.001290 -0.006694 0.002990 1.78035 13.61697 4.48786 0.005392 -0.001229 0.011084 0.50275 2.07196 3.74983 -0.001663 -0.006811 -0.002360 0.71436 14.35699 3.62200 0.001660 -0.001789 0.002476 6.28207 7.53837 0.40451 0.003741 -0.001539 -0.000643 5.15501 9.05235 1.51668 -0.002837 0.001518 0.004589 7.79189 7.10453 0.66584 0.000104 0.002058 -0.001364 5.23619 9.56552 0.04455 -0.000348 0.003840 0.000652 0.63406 1.24211 0.14772 -0.003332 0.008488 0.000915 0.04797 14.26271 0.14317 0.007139 -0.001479 0.002190 2.23613 1.27601 0.15505 0.004177 0.002287 -0.001839 1.24614 15.33404 0.21262 0.002775 0.002637 -0.002172 7.26996 1.95930 4.41045 -0.004532 0.005328 -0.001713 7.54069 14.33010 3.86999 0.001551 0.010420 0.001693 6.92658 2.99771 3.27656 -0.000886 -0.000495 0.000728 6.98938 13.18854 2.91610 -0.000830 -0.005924 0.000668 5.81708 0.04056 7.33813 0.004572 -0.000460 -0.004961 4.28121 15.99390 7.36944 -0.004105 -0.001002 -0.000277 ----------------------------------------------------------------------------------- total drift: -0.006813 0.001797 -0.005875 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8090101258 eV energy without entropy= -680.8090101258 energy(sigma->0) = -680.80901013 d Force = 0.2256063E-08[ 0.226E-08, 0.225E-08] d Energy = 0.2654712E-06-0.263E-06 d Force = 0.1744500E-05[ 0.174E-05, 0.174E-05] d Ewald = 0.1744600E-05-0.102E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1760563E-06 ( 0.9460622E-07) number of electron 559.9999996 magnetization augmentation part 34.7865482 magnetization free energy = -0.671236633950E+03 energy without entropy= -0.671236633950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5512265E-07 ( 0.9464845E-07) number of electron 559.9999996 magnetization augmentation part 34.7865482 magnetization free energy = -0.671236634005E+03 energy without entropy= -0.671236634005E+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 -39.1002 2 -39.1959 3 -38.4864 4 -38.9829 5 -38.5230 6 -38.7626 7 -38.8222 8 -38.6231 9 -43.0664 10 -42.7935 11 -42.9558 12 -43.5649 13 -43.6420 14 -43.6085 15 -43.3306 16 -43.4444 17 -98.4039 18 -98.4414 19 -98.3518 20 -98.7259 21 -98.9369 22 -98.3209 23 -97.9788 24 -97.7759 25 -97.5929 26 -96.9961 27 -96.7984 28 -97.5666 29 -96.9131 30 -96.6504 31 -97.6167 32 -97.1899 33 -78.2138 34 -78.1021 35 -77.9206 36 -78.1817 37 -78.2868 38 -77.8351 39 -77.7169 40 -78.0783 41 -77.7061 42 -78.4904 43 -78.1455 44 -78.6662 45 -78.0849 46 -78.1842 47 -77.7292 48 -78.1402 49 -79.5946 50 -79.4291 51 -78.9585 52 -78.6689 53 -78.7580 54 -79.2587 55 -78.8491 56 -78.4175 57 -78.7451 58 -79.0114 59 -79.4681 60 -77.7406 61 -77.4532 62 -78.6102 63 -77.5049 64 -78.3877 65 -78.0052 66 -78.6390 67 -78.0978 68 -77.3667 69 -77.4601 70 -77.8745 71 -77.3827 72 -78.5514 73 -78.0346 74 -77.5330 75 -77.3310 76 -77.8701 77 -79.0435 78 -78.7513 79 -79.3945 80 -79.0366 81 -79.4265 82 -77.8389 83 -78.4545 84 -78.6690 85 -78.6782 86 -78.8974 87 -42.5524 88 -43.2725 89 -42.6392 90 -42.9528 91 -42.3624 92 -42.5153 93 -42.2949 94 -41.5565 95 -41.9387 96 -41.9544 97 -42.0887 98 -43.1708 99 -42.1148 100 -42.0651 101 -41.9289 102 -41.8024 103 -42.3502 104 -42.5825 105 -41.8586 106 -42.5219 107 -42.7140 108 -42.9517 109 -41.5155 110 -42.0092 111 -42.0272 112 -42.4093 113 -42.2939 114 -42.6233 115 -41.9730 116 -41.9865 117 -42.2263 118 -42.3955 119 -42.4834 120 -43.2268 121 -41.2334 122 -42.5419 123 -41.5199 124 -40.8127 125 -42.0548 126 -42.3195 127 -41.9026 128 -41.5729 129 -42.4047 130 -42.3828 E-fermi : -3.4851 XC(G=0): -4.1593 alpha+bet : -3.3226 Fermi energy: -3.4850668173 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9208 2.00000 2 -31.8306 2.00000 3 -31.7117 2.00000 4 -31.5575 2.00000 5 -31.4748 2.00000 6 -31.3608 2.00000 7 -31.2632 2.00000 8 -31.2381 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-------------------------------------------------------------------------------------------------------- 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 -14.602 -0.662 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.662 -1.622 0.001 -0.002 -0.000 0.001 -0.002 -0.000 0.000 0.001 -17.738 -0.000 -0.000 -17.457 -0.000 -0.000 -0.002 -0.002 -0.000 -17.737 0.002 -0.000 -17.456 0.002 -0.000 -0.000 -0.000 0.002 -17.745 -0.000 0.002 -17.464 0.000 0.001 -17.457 -0.000 -0.000 -17.174 -0.000 -0.000 -0.002 -0.002 -0.000 -17.456 0.002 -0.000 -17.172 0.002 -0.000 -0.000 -0.000 0.002 -17.464 -0.000 0.002 -17.180 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.002 0.001 0.000 -0.002 0.001 0.000 0.002 0.001 -0.000 -0.002 0.000 -0.000 -0.002 0.000 0.001 0.000 0.000 -0.000 -0.002 0.000 -0.000 -0.002 -0.003 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 2.001 -0.004 0.007 -0.037 -0.001 -0.007 0.037 0.001 0.000 0.000 -0.002 -0.001 0.002 -0.004 0.242 -0.043 0.045 0.045 0.038 -0.024 -0.043 -0.001 0.006 0.007 -0.006 -0.002 0.007 -0.043 3.404 0.168 -0.054 -1.401 -0.163 0.049 -0.017 0.040 -0.004 -0.005 -0.008 -0.037 0.045 0.168 3.697 -0.161 -0.163 -1.670 0.167 -0.007 -0.014 -0.022 -0.032 -0.003 -0.001 0.045 -0.054 -0.161 3.047 0.049 0.167 -1.121 -0.014 -0.008 -0.029 0.028 0.043 -0.007 0.038 -1.401 -0.163 0.049 1.410 0.159 -0.044 0.014 -0.032 0.003 0.004 0.007 0.037 -0.024 -0.163 -1.670 0.167 0.159 1.655 -0.174 0.006 0.012 0.024 0.028 0.003 0.001 -0.043 0.049 0.167 -1.121 -0.044 -0.174 1.205 0.012 0.007 0.025 -0.021 -0.038 0.000 -0.001 -0.017 -0.007 -0.014 0.014 0.006 0.012 0.007 -0.001 -0.000 0.000 -0.001 0.000 0.006 0.040 -0.014 -0.008 -0.032 0.012 0.007 -0.001 0.006 0.001 -0.001 0.000 -0.002 0.007 -0.004 -0.022 -0.029 0.003 0.024 0.025 -0.000 0.001 0.010 -0.002 0.000 -0.001 -0.006 -0.005 -0.032 0.028 0.004 0.028 -0.021 0.000 -0.001 -0.002 0.003 0.001 0.002 -0.002 -0.008 -0.003 0.043 0.007 0.003 -0.038 -0.001 0.000 0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251820 Edisp (eV): -9.57238 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102327.74037101264.66997************ 675.17754 -32.59475 570.25468 Hartree111334.16679110484.65581************ 419.75403 -11.77848 276.75063 E(xc) -2505.84858 -2506.53565 -2507.53451 0.79813 0.37187 2.01267 Local ************************207250.57011 -1061.41122 54.47849 -767.42914 n-local -668.71987 -678.00888 -681.33069 5.62072 -0.93234 0.78738 augment 153.88466 156.93683 165.18505 -1.86591 -0.33756 -4.76066 Kinetic 10163.66524 10222.14177 10313.67490 -40.30085 -9.45514 -78.41443 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25391 -10.80984 -8.18354 0.20478 0.26395 0.51054 ------------------------------------------------------------------------------------- Total -5.77905 -2.96383 -2.91213 -2.02278 0.01603 -0.28833 in kB -2.61131 -1.33923 -1.31587 -0.91401 0.00724 -0.13028 external pressure = -1.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- 8.25133 8.20728 3.94169 -0.002237 -0.005255 -0.000325 5.38912 7.89673 6.44187 0.000400 0.001843 0.000244 5.57929 13.15345 6.01477 0.000140 0.000975 -0.000280 5.76760 2.88003 6.74515 -0.000762 -0.000652 0.003091 0.03002 0.10202 6.19233 -0.001703 0.001926 0.001800 3.67914 0.32088 3.59279 0.002494 0.001640 -0.003366 2.87163 4.80150 4.25325 0.000989 0.002739 0.000779 2.73287 10.81613 4.45345 -0.000203 0.001875 -0.002000 8.95063 12.22025 4.73193 0.002768 -0.002409 -0.000057 8.82851 4.05938 5.12499 -0.000821 0.002432 -0.001873 1.80849 13.11948 1.65744 -0.003648 0.001387 0.005479 1.80330 2.88688 8.53576 -0.003547 0.000386 -0.005972 1.70400 7.55337 1.56025 -0.003558 -0.007483 -0.005336 2.23257 8.10578 8.09990 0.012325 0.009630 0.001302 6.55480 5.01970 1.35464 0.003695 0.001445 0.000264 5.78944 12.83367 9.46234 0.001978 0.002240 0.003981 8.52631 13.46772 7.86511 0.000784 -0.001206 0.001683 8.78603 2.67086 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0.006934 -0.000966 -0.007381 1.34437 2.57858 4.98052 0.001289 -0.006694 0.002988 1.78035 13.61697 4.48786 0.005391 -0.001230 0.011083 0.50275 2.07196 3.74983 -0.001664 -0.006813 -0.002362 0.71436 14.35699 3.62200 0.001660 -0.001789 0.002475 6.28207 7.53837 0.40451 0.003742 -0.001539 -0.000644 5.15501 9.05235 1.51668 -0.002837 0.001518 0.004586 7.79189 7.10453 0.66584 0.000103 0.002059 -0.001366 5.23619 9.56552 0.04455 -0.000348 0.003840 0.000650 0.63406 1.24211 0.14772 -0.003334 0.008489 0.000912 0.04797 14.26271 0.14317 0.007138 -0.001479 0.002188 2.23613 1.27601 0.15505 0.004177 0.002287 -0.001842 1.24614 15.33404 0.21262 0.002776 0.002642 -0.002174 7.26996 1.95930 4.41045 -0.004533 0.005328 -0.001713 7.54069 14.33010 3.86999 0.001551 0.010419 0.001691 6.92658 2.99771 3.27656 -0.000887 -0.000494 0.000724 6.98938 13.18854 2.91610 -0.000830 -0.005924 0.000667 5.81708 0.04056 7.33813 0.004572 -0.000461 -0.004962 4.28121 15.99390 7.36944 -0.004105 -0.001004 -0.000277 ----------------------------------------------------------------------------------- total drift: -0.006818 0.001797 -0.005833 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8090102729 eV energy without entropy= -680.8090102729 energy(sigma->0) = -680.80901027 d Force = 0.4666589E-09[ 0.467E-09, 0.466E-09] d Energy = 0.1470794E-06-0.147E-06 d Force = 0.3598131E-06[ 0.360E-06, 0.360E-06] d Ewald = 0.3597816E-06 0.291E-10 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1211374E-06 ( 0.9469678E-07) number of electron 559.9999996 magnetization augmentation part 34.7865478 magnetization free energy = -0.671236634071E+03 energy without entropy= -0.671236634071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.3578316E-07 ( 0.9474661E-07) number of electron 559.9999996 magnetization augmentation part 34.7865478 magnetization free energy = -0.671236634107E+03 energy without entropy= -0.671236634107E+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 -39.1002 2 -39.1959 3 -38.4865 4 -38.9829 5 -38.5230 6 -38.7626 7 -38.8222 8 -38.6231 9 -43.0664 10 -42.7935 11 -42.9558 12 -43.5649 13 -43.6420 14 -43.6085 15 -43.3306 16 -43.4444 17 -98.4039 18 -98.4414 19 -98.3518 20 -98.7259 21 -98.9369 22 -98.3209 23 -97.9788 24 -97.7759 25 -97.5929 26 -96.9961 27 -96.7984 28 -97.5666 29 -96.9131 30 -96.6504 31 -97.6167 32 -97.1900 33 -78.2138 34 -78.1021 35 -77.9206 36 -78.1817 37 -78.2868 38 -77.8351 39 -77.7169 40 -78.0783 41 -77.7061 42 -78.4904 43 -78.1455 44 -78.6662 45 -78.0849 46 -78.1842 47 -77.7292 48 -78.1402 49 -79.5946 50 -79.4291 51 -78.9585 52 -78.6689 53 -78.7580 54 -79.2587 55 -78.8491 56 -78.4175 57 -78.7451 58 -79.0114 59 -79.4682 60 -77.7406 61 -77.4532 62 -78.6102 63 -77.5049 64 -78.3877 65 -78.0052 66 -78.6390 67 -78.0978 68 -77.3667 69 -77.4601 70 -77.8745 71 -77.3827 72 -78.5514 73 -78.0346 74 -77.5330 75 -77.3310 76 -77.8701 77 -79.0435 78 -78.7513 79 -79.3945 80 -79.0366 81 -79.4265 82 -77.8389 83 -78.4545 84 -78.6690 85 -78.6782 86 -78.8974 87 -42.5524 88 -43.2725 89 -42.6392 90 -42.9528 91 -42.3624 92 -42.5153 93 -42.2949 94 -41.5565 95 -41.9387 96 -41.9544 97 -42.0887 98 -43.1708 99 -42.1148 100 -42.0651 101 -41.9289 102 -41.8024 103 -42.3502 104 -42.5825 105 -41.8586 106 -42.5219 107 -42.7140 108 -42.9517 109 -41.5155 110 -42.0092 111 -42.0272 112 -42.4093 113 -42.2939 114 -42.6233 115 -41.9730 116 -41.9865 117 -42.2263 118 -42.3955 119 -42.4834 120 -43.2268 121 -41.2334 122 -42.5419 123 -41.5199 124 -40.8127 125 -42.0549 126 -42.3195 127 -41.9026 128 -41.5729 129 -42.4047 130 -42.3828 E-fermi : -3.4850 XC(G=0): -4.1591 alpha+bet : -3.3226 Fermi energy: -3.4850261064 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9208 2.00000 2 -31.8306 2.00000 3 -31.7117 2.00000 4 -31.5575 2.00000 5 -31.4748 2.00000 6 -31.3608 2.00000 7 -31.2632 2.00000 8 -31.2381 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2.00000 59 -22.1629 2.00000 60 -21.9884 2.00000 61 -21.8238 2.00000 62 -21.7171 2.00000 63 -17.3188 2.00000 64 -17.2556 2.00000 65 -17.2350 2.00000 66 -16.8665 2.00000 67 -16.6626 2.00000 68 -16.5003 2.00000 69 -16.4065 2.00000 70 -16.3262 2.00000 71 -15.4917 2.00000 72 -15.4187 2.00000 73 -15.3668 2.00000 74 -15.3611 2.00000 75 -15.3328 2.00000 76 -15.2720 2.00000 77 -15.2345 2.00000 78 -15.2222 2.00000 79 -15.2169 2.00000 80 -15.1408 2.00000 81 -15.0887 2.00000 82 -15.0463 2.00000 83 -14.9874 2.00000 84 -14.9592 2.00000 85 -14.9544 2.00000 86 -14.9445 2.00000 87 -14.9035 2.00000 88 -14.8485 2.00000 89 -14.8337 2.00000 90 -14.8183 2.00000 91 -14.7821 2.00000 92 -14.7568 2.00000 93 -14.7422 2.00000 94 -14.7152 2.00000 95 -13.0591 2.00000 96 -13.0113 2.00000 97 -12.6954 2.00000 98 -12.6202 2.00000 99 -12.5675 2.00000 100 -12.4676 2.00000 101 -12.1546 2.00000 102 -12.0504 2.00000 103 -11.9187 2.00000 104 -11.7938 2.00000 105 -11.7653 2.00000 106 -11.7500 2.00000 107 -11.7439 2.00000 108 -11.6470 2.00000 109 -11.6119 2.00000 110 -11.5377 2.00000 111 -11.4615 2.00000 112 -11.4215 2.00000 113 -11.4110 2.00000 114 -11.3207 2.00000 115 -11.2464 2.00000 116 -11.1496 2.00000 117 -11.1180 2.00000 118 -11.0776 2.00000 119 -11.0352 2.00000 120 -10.9858 2.00000 121 -10.9465 2.00000 122 -10.8092 2.00000 123 -10.7619 2.00000 124 -10.7020 2.00000 125 -10.5149 2.00000 126 -10.4833 2.00000 127 -10.3631 2.00000 128 -10.3131 2.00000 129 -10.2766 2.00000 130 -10.2257 2.00000 131 -10.1459 2.00000 132 -10.1322 2.00000 133 -10.1075 2.00000 134 -10.0832 2.00000 135 -9.9979 2.00000 136 -9.9485 2.00000 137 -9.8307 2.00000 138 -9.7949 2.00000 139 -9.6628 2.00000 140 -9.5405 2.00000 141 -9.5399 2.00000 142 -9.4453 2.00000 143 -9.4204 2.00000 144 -9.3975 2.00000 145 -9.3700 2.00000 146 -9.3288 2.00000 147 -9.2617 2.00000 148 -9.1927 2.00000 149 -9.1565 2.00000 150 -9.1171 2.00000 151 -9.1061 2.00000 152 -9.0577 2.00000 153 -9.0373 2.00000 154 -8.9477 2.00000 155 -8.9438 2.00000 156 -8.7649 2.00000 157 -8.7508 2.00000 158 -8.5770 2.00000 159 -8.5606 2.00000 160 -8.5166 2.00000 161 -8.3410 2.00000 162 -8.2282 2.00000 163 -8.1871 2.00000 164 -8.1510 2.00000 165 -8.1026 2.00000 166 -7.8782 2.00000 167 -7.7814 2.00000 168 -7.7593 2.00000 169 -7.6003 2.00000 170 -7.5096 2.00000 171 -7.4728 2.00000 172 -7.3149 2.00000 173 -7.2366 2.00000 174 -7.2105 2.00000 175 -7.1476 2.00000 176 -7.1320 2.00000 177 -7.0606 2.00000 178 -7.0007 2.00000 179 -6.9898 2.00000 180 -6.9612 2.00000 181 -6.9316 2.00000 182 -6.8963 2.00000 183 -6.8771 2.00000 184 -6.8427 2.00000 185 -6.8377 2.00000 186 -6.8176 2.00000 187 -6.7650 2.00000 188 -6.7127 2.00000 189 -6.6946 2.00000 190 -6.6680 2.00000 191 -6.6348 2.00000 192 -6.6307 2.00000 193 -6.6095 2.00000 194 -6.5649 2.00000 195 -6.5292 2.00000 196 -6.4825 2.00000 197 -6.4580 2.00000 198 -6.4467 2.00000 199 -6.3853 2.00000 200 -6.3501 2.00000 201 -6.3473 2.00000 202 -6.3119 2.00000 203 -6.2814 2.00000 204 -6.2718 2.00000 205 -6.2371 2.00000 206 -6.2224 2.00000 207 -6.1870 2.00000 208 -6.1661 2.00000 209 -6.1341 2.00000 210 -6.1012 2.00000 211 -6.0674 2.00000 212 -6.0636 2.00000 213 -6.0342 2.00000 214 -6.0102 2.00000 215 -5.9692 2.00000 216 -5.9479 2.00000 217 -5.9139 2.00000 218 -5.8709 2.00000 219 -5.8092 2.00000 220 -5.7807 2.00000 221 -5.7364 2.00000 222 -5.7227 2.00000 223 -5.7063 2.00000 224 -5.6841 2.00000 225 -5.6427 2.00000 226 -5.6262 2.00000 227 -5.6084 2.00000 228 -5.5917 2.00000 229 -5.5811 2.00000 230 -5.5304 2.00000 231 -5.5153 2.00000 232 -5.4779 2.00000 233 -5.4355 2.00000 234 -5.4056 2.00000 235 -5.2974 2.00000 236 -5.2746 2.00000 237 -5.2458 2.00000 238 -5.2282 2.00000 239 -5.2088 2.00000 240 -5.1612 2.00000 241 -5.1169 2.00000 242 -5.0491 2.00000 243 -5.0207 2.00000 244 -4.9425 2.00000 245 -4.9277 2.00000 246 -4.8757 2.00000 247 -4.8557 2.00000 248 -4.8222 2.00000 249 -4.7987 2.00000 250 -4.7802 2.00000 251 -4.7462 2.00000 252 -4.7241 2.00000 253 -4.6843 2.00000 254 -4.6744 2.00000 255 -4.6461 2.00000 256 -4.6082 2.00000 257 -4.5825 2.00000 258 -4.5698 2.00000 259 -4.5521 2.00000 260 -4.5164 2.00000 261 -4.5101 2.00000 262 -4.4867 2.00000 263 -4.4820 2.00000 264 -4.4655 2.00000 265 -4.4125 2.00000 266 -4.3942 2.00000 267 -4.3807 2.00000 268 -4.3783 2.00000 269 -4.3323 2.00000 270 -4.3275 2.00000 271 -4.2395 2.00000 272 -4.2192 2.00000 273 -4.1923 2.00000 274 -4.1172 2.00000 275 -4.1066 2.00000 276 -4.0475 2.00000 277 -4.0421 2.00000 278 -3.8718 2.00000 279 -3.8506 2.00000 280 -3.7336 2.00000 281 0.7454 0.00000 282 1.0982 0.00000 283 1.5524 0.00000 284 1.6308 0.00000 285 1.7663 0.00000 286 1.9076 0.00000 287 2.0556 0.00000 288 2.4418 0.00000 289 2.5307 0.00000 290 2.6204 0.00000 291 2.8047 0.00000 292 2.8298 0.00000 293 2.8863 0.00000 294 2.9432 0.00000 295 2.9739 0.00000 296 3.0174 0.00000 297 3.0319 0.00000 298 3.0894 0.00000 299 3.1668 0.00000 300 3.1807 0.00000 301 3.2140 0.00000 302 3.2363 0.00000 303 3.2494 0.00000 304 3.3231 0.00000 305 3.3736 0.00000 306 3.3912 0.00000 307 3.4230 0.00000 308 3.4728 0.00000 309 3.4844 0.00000 310 3.5366 0.00000 311 3.5865 0.00000 312 3.6106 0.00000 313 3.6258 0.00000 314 3.6400 0.00000 315 3.6643 0.00000 316 3.7018 0.00000 317 3.7571 0.00000 318 3.7747 0.00000 319 3.8158 0.00000 320 3.8491 0.00000 321 3.9210 0.00000 322 3.9363 0.00000 323 3.9931 0.00000 324 4.0180 0.00000 325 4.0292 0.00000 326 4.0554 0.00000 327 4.1000 0.00000 328 4.1283 0.00000 329 4.1740 0.00000 330 4.1986 0.00000 331 4.2455 0.00000 332 4.2561 0.00000 333 4.2767 0.00000 334 4.2899 0.00000 335 4.3227 0.00000 336 4.3388 0.00000 337 4.3862 0.00000 338 4.4105 0.00000 339 4.4256 0.00000 340 4.4354 0.00000 341 4.4672 0.00000 342 4.4770 0.00000 343 4.4887 0.00000 344 4.5374 0.00000 345 4.5625 0.00000 346 4.5787 0.00000 347 4.5928 0.00000 348 4.6182 0.00000 349 4.6325 0.00000 350 4.6584 0.00000 351 4.6792 0.00000 352 4.6943 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9208 2.00000 2 -31.8306 2.00000 3 -31.7117 2.00000 4 -31.5575 2.00000 5 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2.00000 105 -11.7602 2.00000 106 -11.7495 2.00000 107 -11.7439 2.00000 108 -11.6515 2.00000 109 -11.6058 2.00000 110 -11.5355 2.00000 111 -11.4633 2.00000 112 -11.4370 2.00000 113 -11.4066 2.00000 114 -11.3641 2.00000 115 -11.2396 2.00000 116 -11.1613 2.00000 117 -11.1280 2.00000 118 -11.0745 2.00000 119 -11.0389 2.00000 120 -10.9991 2.00000 121 -10.9397 2.00000 122 -10.7604 2.00000 123 -10.7595 2.00000 124 -10.6914 2.00000 125 -10.5660 2.00000 126 -10.4793 2.00000 127 -10.3625 2.00000 128 -10.2783 2.00000 129 -10.2771 2.00000 130 -10.2198 2.00000 131 -10.1907 2.00000 132 -10.1212 2.00000 133 -10.0999 2.00000 134 -10.0494 2.00000 135 -10.0169 2.00000 136 -9.9664 2.00000 137 -9.8248 2.00000 138 -9.8007 2.00000 139 -9.6665 2.00000 140 -9.5525 2.00000 141 -9.5314 2.00000 142 -9.4832 2.00000 143 -9.4235 2.00000 144 -9.4045 2.00000 145 -9.3467 2.00000 146 -9.3188 2.00000 147 -9.2559 2.00000 148 -9.2131 2.00000 149 -9.1229 2.00000 150 -9.1098 2.00000 151 -9.0910 2.00000 152 -9.0501 2.00000 153 -8.9884 2.00000 154 -8.9487 2.00000 155 -8.9305 2.00000 156 -8.7847 2.00000 157 -8.7569 2.00000 158 -8.6155 2.00000 159 -8.5354 2.00000 160 -8.5162 2.00000 161 -8.3289 2.00000 162 -8.2657 2.00000 163 -8.2302 2.00000 164 -8.1637 2.00000 165 -8.1590 2.00000 166 -7.8842 2.00000 167 -7.6994 2.00000 168 -7.6684 2.00000 169 -7.5344 2.00000 170 -7.4727 2.00000 171 -7.4631 2.00000 172 -7.3344 2.00000 173 -7.2501 2.00000 174 -7.1773 2.00000 175 -7.1319 2.00000 176 -7.1127 2.00000 177 -7.0559 2.00000 178 -7.0376 2.00000 179 -6.9834 2.00000 180 -6.9718 2.00000 181 -6.9438 2.00000 182 -6.9184 2.00000 183 -6.9011 2.00000 184 -6.8813 2.00000 185 -6.8412 2.00000 186 -6.8201 2.00000 187 -6.7499 2.00000 188 -6.7462 2.00000 189 -6.6907 2.00000 190 -6.6607 2.00000 191 -6.6259 2.00000 192 -6.6198 2.00000 193 -6.5762 2.00000 194 -6.5453 2.00000 195 -6.4931 2.00000 196 -6.4669 2.00000 197 -6.4496 2.00000 198 -6.4314 2.00000 199 -6.4021 2.00000 200 -6.3950 2.00000 201 -6.3763 2.00000 202 -6.3379 2.00000 203 -6.3024 2.00000 204 -6.2743 2.00000 205 -6.2574 2.00000 206 -6.2061 2.00000 207 -6.1755 2.00000 208 -6.1613 2.00000 209 -6.1438 2.00000 210 -6.1083 2.00000 211 -6.0893 2.00000 212 -6.0729 2.00000 213 -6.0201 2.00000 214 -6.0140 2.00000 215 -5.9758 2.00000 216 -5.9486 2.00000 217 -5.9298 2.00000 218 -5.8669 2.00000 219 -5.8187 2.00000 220 -5.7816 2.00000 221 -5.7644 2.00000 222 -5.7316 2.00000 223 -5.7063 2.00000 224 -5.6817 2.00000 225 -5.6615 2.00000 226 -5.6442 2.00000 227 -5.6171 2.00000 228 -5.5974 2.00000 229 -5.5833 2.00000 230 -5.5266 2.00000 231 -5.5004 2.00000 232 -5.4716 2.00000 233 -5.4201 2.00000 234 -5.3996 2.00000 235 -5.3028 2.00000 236 -5.2811 2.00000 237 -5.2348 2.00000 238 -5.2266 2.00000 239 -5.2068 2.00000 240 -5.1735 2.00000 241 -5.1075 2.00000 242 -5.0457 2.00000 243 -5.0138 2.00000 244 -4.9634 2.00000 245 -4.9198 2.00000 246 -4.8807 2.00000 247 -4.8305 2.00000 248 -4.8207 2.00000 249 -4.7998 2.00000 250 -4.7726 2.00000 251 -4.7521 2.00000 252 -4.7118 2.00000 253 -4.6899 2.00000 254 -4.6820 2.00000 255 -4.6286 2.00000 256 -4.6010 2.00000 257 -4.5855 2.00000 258 -4.5753 2.00000 259 -4.5579 2.00000 260 -4.5207 2.00000 261 -4.5173 2.00000 262 -4.5006 2.00000 263 -4.4792 2.00000 264 -4.4693 2.00000 265 -4.4190 2.00000 266 -4.4011 2.00000 267 -4.3863 2.00000 268 -4.3796 2.00000 269 -4.3340 2.00000 270 -4.3173 2.00000 271 -4.2361 2.00000 272 -4.2199 2.00000 273 -4.1953 2.00000 274 -4.1285 2.00000 275 -4.1008 2.00000 276 -4.0527 2.00000 277 -4.0408 2.00000 278 -3.8709 2.00000 279 -3.8490 2.00000 280 -3.7358 2.00000 281 1.2473 0.00000 282 1.3819 0.00000 283 1.4362 0.00000 284 1.6629 0.00000 285 1.9062 0.00000 286 2.0559 0.00000 287 2.1253 0.00000 288 2.1642 0.00000 289 2.3023 0.00000 290 2.4125 0.00000 291 2.4452 0.00000 292 2.5026 0.00000 293 2.5918 0.00000 294 2.6796 0.00000 295 2.8300 0.00000 296 2.8919 0.00000 297 2.9245 0.00000 298 3.0807 0.00000 299 3.1475 0.00000 300 3.1548 0.00000 301 3.1864 0.00000 302 3.2987 0.00000 303 3.3032 0.00000 304 3.3247 0.00000 305 3.3499 0.00000 306 3.4417 0.00000 307 3.4631 0.00000 308 3.4913 0.00000 309 3.5607 0.00000 310 3.5831 0.00000 311 3.6127 0.00000 312 3.6672 0.00000 313 3.6972 0.00000 314 3.7077 0.00000 315 3.7283 0.00000 316 3.7461 0.00000 317 3.8093 0.00000 318 3.8261 0.00000 319 3.8657 0.00000 320 3.8950 0.00000 321 3.9086 0.00000 322 3.9332 0.00000 323 3.9678 0.00000 324 4.0136 0.00000 325 4.0442 0.00000 326 4.0587 0.00000 327 4.0869 0.00000 328 4.0998 0.00000 329 4.1215 0.00000 330 4.1654 0.00000 331 4.1982 0.00000 332 4.2273 0.00000 333 4.2500 0.00000 334 4.2724 0.00000 335 4.2896 0.00000 336 4.2972 0.00000 337 4.3337 0.00000 338 4.3652 0.00000 339 4.3781 0.00000 340 4.4081 0.00000 341 4.4674 0.00000 342 4.4758 0.00000 343 4.5067 0.00000 344 4.5212 0.00000 345 4.5455 0.00000 346 4.5499 0.00000 347 4.5907 0.00000 348 4.6167 0.00000 349 4.6650 0.00000 350 4.6917 0.00000 351 4.7095 0.00000 352 4.7272 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 -14.602 -0.662 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.662 -1.622 0.001 -0.002 -0.000 0.001 -0.002 -0.000 0.000 0.001 -17.738 -0.000 -0.000 -17.457 -0.000 -0.000 -0.002 -0.002 -0.000 -17.737 0.002 -0.000 -17.456 0.002 -0.000 -0.000 -0.000 0.002 -17.745 -0.000 0.002 -17.464 0.000 0.001 -17.457 -0.000 -0.000 -17.174 -0.000 -0.000 -0.002 -0.002 -0.000 -17.456 0.002 -0.000 -17.172 0.002 -0.000 -0.000 -0.000 0.002 -17.464 -0.000 0.002 -17.180 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.002 0.001 0.000 -0.002 0.001 0.000 0.002 0.001 -0.000 -0.002 0.000 -0.000 -0.002 0.000 0.001 0.000 0.000 -0.000 -0.002 0.000 -0.000 -0.002 -0.003 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 2.001 -0.004 0.007 -0.037 -0.001 -0.007 0.037 0.001 0.000 0.000 -0.002 -0.001 0.002 -0.004 0.242 -0.043 0.045 0.045 0.038 -0.024 -0.043 -0.001 0.006 0.007 -0.006 -0.002 0.007 -0.043 3.404 0.168 -0.054 -1.401 -0.163 0.049 -0.017 0.040 -0.004 -0.005 -0.008 -0.037 0.045 0.168 3.697 -0.161 -0.163 -1.670 0.167 -0.007 -0.014 -0.022 -0.032 -0.003 -0.001 0.045 -0.054 -0.161 3.047 0.049 0.167 -1.121 -0.014 -0.008 -0.029 0.028 0.043 -0.007 0.038 -1.401 -0.163 0.049 1.410 0.159 -0.044 0.014 -0.032 0.003 0.004 0.007 0.037 -0.024 -0.163 -1.670 0.167 0.159 1.655 -0.174 0.006 0.012 0.024 0.028 0.003 0.001 -0.043 0.049 0.167 -1.121 -0.044 -0.174 1.205 0.012 0.007 0.025 -0.021 -0.038 0.000 -0.001 -0.017 -0.007 -0.014 0.014 0.006 0.012 0.007 -0.001 -0.000 0.000 -0.001 0.000 0.006 0.040 -0.014 -0.008 -0.032 0.012 0.007 -0.001 0.006 0.001 -0.001 0.000 -0.002 0.007 -0.004 -0.022 -0.029 0.003 0.024 0.025 -0.000 0.001 0.010 -0.002 0.000 -0.001 -0.006 -0.005 -0.032 0.028 0.004 0.028 -0.021 0.000 -0.001 -0.002 0.003 0.001 0.002 -0.002 -0.008 -0.003 0.043 0.007 0.003 -0.038 -0.001 0.000 0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251820 Edisp (eV): -9.57238 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102327.74037101264.66997************ 675.17754 -32.59475 570.25468 Hartree111334.16807110484.65709************ 419.75404 -11.77856 276.75064 E(xc) -2505.84857 -2506.53564 -2507.53450 0.79813 0.37187 2.01267 Local ************************207250.57139 -1061.41123 54.47858 -767.42915 n-local -668.71987 -678.00887 -681.33070 5.62072 -0.93234 0.78738 augment 153.88466 156.93682 165.18505 -1.86591 -0.33756 -4.76066 Kinetic 10163.66528 10222.14179 10313.67499 -40.30085 -9.45514 -78.41443 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25391 -10.80984 -8.18354 0.20478 0.26395 0.51054 ------------------------------------------------------------------------------------- Total -5.77902 -2.96381 -2.91199 -2.02279 0.01604 -0.28833 in kB -2.61130 -1.33922 -1.31581 -0.91401 0.00725 -0.13029 external pressure = -1.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- 8.25133 8.20728 3.94169 -0.002237 -0.005255 -0.000326 5.38912 7.89673 6.44187 0.000400 0.001842 0.000243 5.57929 13.15345 6.01477 0.000139 0.000975 -0.000281 5.76760 2.88003 6.74515 -0.000762 -0.000651 0.003090 0.03002 0.10202 6.19233 -0.001702 0.001926 0.001799 3.67914 0.32088 3.59279 0.002494 0.001642 -0.003368 2.87163 4.80150 4.25325 0.000989 0.002738 0.000778 2.73287 10.81613 4.45345 -0.000204 0.001875 -0.002000 8.95063 12.22025 4.73193 0.002768 -0.002409 -0.000058 8.82851 4.05938 5.12499 -0.000822 0.002433 -0.001876 1.80849 13.11948 1.65744 -0.003648 0.001388 0.005476 1.80330 2.88688 8.53576 -0.003547 0.000386 -0.005971 1.70400 7.55337 1.56025 -0.003558 -0.007484 -0.005340 2.23257 8.10578 8.09990 0.012325 0.009633 0.001303 6.55480 5.01970 1.35464 0.003694 0.001443 0.000259 5.78944 12.83367 9.46234 0.001979 0.002240 0.003983 8.52631 13.46772 7.86511 0.000782 -0.001207 0.001683 8.78603 2.67086 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0.006936 -0.000966 -0.007381 1.34437 2.57858 4.98052 0.001288 -0.006694 0.002987 1.78035 13.61697 4.48786 0.005391 -0.001230 0.011082 0.50275 2.07196 3.74983 -0.001664 -0.006814 -0.002364 0.71436 14.35699 3.62200 0.001660 -0.001789 0.002475 6.28207 7.53837 0.40451 0.003742 -0.001539 -0.000645 5.15501 9.05235 1.51668 -0.002837 0.001518 0.004584 7.79189 7.10453 0.66584 0.000103 0.002058 -0.001368 5.23619 9.56552 0.04455 -0.000348 0.003840 0.000650 0.63406 1.24211 0.14772 -0.003336 0.008490 0.000910 0.04797 14.26271 0.14317 0.007138 -0.001478 0.002187 2.23613 1.27601 0.15505 0.004177 0.002287 -0.001844 1.24614 15.33404 0.21262 0.002776 0.002645 -0.002176 7.26996 1.95930 4.41045 -0.004533 0.005327 -0.001714 7.54069 14.33010 3.86999 0.001551 0.010418 0.001690 6.92658 2.99771 3.27656 -0.000888 -0.000494 0.000721 6.98938 13.18854 2.91610 -0.000830 -0.005923 0.000666 5.81708 0.04056 7.33813 0.004572 -0.000461 -0.004962 4.28121 15.99390 7.36944 -0.004104 -0.001004 -0.000277 ----------------------------------------------------------------------------------- total drift: -0.006815 0.001797 -0.005810 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8090103750 eV energy without entropy= -680.8090103750 energy(sigma->0) = -680.80901038 d Force = 0.9583161E-10[ 0.958E-10, 0.958E-10] d Energy = 0.1020838E-06-0.102E-06 d Force = 0.7383298E-07[ 0.738E-07, 0.738E-07] d Ewald = 0.7245399E-07 0.138E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.7502240E-07 ( 0.9472403E-07) number of electron 559.9999996 magnetization augmentation part 34.7865476 magnetization free energy = -0.671236634146E+03 energy without entropy= -0.671236634146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.2542947E-07 ( 0.9470230E-07) number of electron 559.9999996 magnetization augmentation part 34.7865476 magnetization free energy = -0.671236634171E+03 energy without entropy= -0.671236634171E+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 -39.1002 2 -39.1959 3 -38.4865 4 -38.9829 5 -38.5230 6 -38.7626 7 -38.8222 8 -38.6231 9 -43.0664 10 -42.7935 11 -42.9558 12 -43.5649 13 -43.6420 14 -43.6085 15 -43.3307 16 -43.4444 17 -98.4039 18 -98.4414 19 -98.3518 20 -98.7259 21 -98.9369 22 -98.3209 23 -97.9788 24 -97.7759 25 -97.5929 26 -96.9961 27 -96.7984 28 -97.5666 29 -96.9131 30 -96.6504 31 -97.6167 32 -97.1900 33 -78.2138 34 -78.1021 35 -77.9206 36 -78.1817 37 -78.2868 38 -77.8351 39 -77.7169 40 -78.0783 41 -77.7061 42 -78.4904 43 -78.1455 44 -78.6662 45 -78.0849 46 -78.1842 47 -77.7292 48 -78.1402 49 -79.5946 50 -79.4291 51 -78.9585 52 -78.6689 53 -78.7580 54 -79.2587 55 -78.8491 56 -78.4175 57 -78.7451 58 -79.0114 59 -79.4682 60 -77.7406 61 -77.4532 62 -78.6102 63 -77.5050 64 -78.3877 65 -78.0052 66 -78.6390 67 -78.0978 68 -77.3667 69 -77.4601 70 -77.8745 71 -77.3827 72 -78.5514 73 -78.0346 74 -77.5330 75 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308 3.4727 0.00000 309 3.4843 0.00000 310 3.5366 0.00000 311 3.5865 0.00000 312 3.6107 0.00000 313 3.6259 0.00000 314 3.6399 0.00000 315 3.6643 0.00000 316 3.7017 0.00000 317 3.7571 0.00000 318 3.7747 0.00000 319 3.8158 0.00000 320 3.8492 0.00000 321 3.9210 0.00000 322 3.9363 0.00000 323 3.9931 0.00000 324 4.0180 0.00000 325 4.0292 0.00000 326 4.0554 0.00000 327 4.0999 0.00000 328 4.1283 0.00000 329 4.1740 0.00000 330 4.1986 0.00000 331 4.2457 0.00000 332 4.2561 0.00000 333 4.2767 0.00000 334 4.2899 0.00000 335 4.3228 0.00000 336 4.3388 0.00000 337 4.3862 0.00000 338 4.4105 0.00000 339 4.4256 0.00000 340 4.4355 0.00000 341 4.4671 0.00000 342 4.4771 0.00000 343 4.4887 0.00000 344 4.5373 0.00000 345 4.5624 0.00000 346 4.5786 0.00000 347 4.5929 0.00000 348 4.6182 0.00000 349 4.6325 0.00000 350 4.6585 0.00000 351 4.6792 0.00000 352 4.6944 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9208 2.00000 2 -31.8306 2.00000 3 -31.7117 2.00000 4 -31.5575 2.00000 5 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2.00000 105 -11.7602 2.00000 106 -11.7495 2.00000 107 -11.7439 2.00000 108 -11.6516 2.00000 109 -11.6058 2.00000 110 -11.5355 2.00000 111 -11.4633 2.00000 112 -11.4370 2.00000 113 -11.4066 2.00000 114 -11.3641 2.00000 115 -11.2396 2.00000 116 -11.1613 2.00000 117 -11.1280 2.00000 118 -11.0745 2.00000 119 -11.0389 2.00000 120 -10.9991 2.00000 121 -10.9397 2.00000 122 -10.7604 2.00000 123 -10.7595 2.00000 124 -10.6914 2.00000 125 -10.5660 2.00000 126 -10.4793 2.00000 127 -10.3625 2.00000 128 -10.2783 2.00000 129 -10.2771 2.00000 130 -10.2198 2.00000 131 -10.1907 2.00000 132 -10.1212 2.00000 133 -10.0999 2.00000 134 -10.0494 2.00000 135 -10.0169 2.00000 136 -9.9664 2.00000 137 -9.8248 2.00000 138 -9.8007 2.00000 139 -9.6665 2.00000 140 -9.5525 2.00000 141 -9.5314 2.00000 142 -9.4832 2.00000 143 -9.4235 2.00000 144 -9.4045 2.00000 145 -9.3467 2.00000 146 -9.3188 2.00000 147 -9.2559 2.00000 148 -9.2131 2.00000 149 -9.1229 2.00000 150 -9.1098 2.00000 151 -9.0911 2.00000 152 -9.0501 2.00000 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253 -4.6899 2.00000 254 -4.6820 2.00000 255 -4.6286 2.00000 256 -4.6010 2.00000 257 -4.5855 2.00000 258 -4.5753 2.00000 259 -4.5579 2.00000 260 -4.5207 2.00000 261 -4.5173 2.00000 262 -4.5006 2.00000 263 -4.4792 2.00000 264 -4.4693 2.00000 265 -4.4190 2.00000 266 -4.4011 2.00000 267 -4.3863 2.00000 268 -4.3796 2.00000 269 -4.3340 2.00000 270 -4.3173 2.00000 271 -4.2361 2.00000 272 -4.2200 2.00000 273 -4.1953 2.00000 274 -4.1285 2.00000 275 -4.1008 2.00000 276 -4.0527 2.00000 277 -4.0408 2.00000 278 -3.8709 2.00000 279 -3.8490 2.00000 280 -3.7359 2.00000 281 1.2472 0.00000 282 1.3819 0.00000 283 1.4362 0.00000 284 1.6629 0.00000 285 1.9062 0.00000 286 2.0559 0.00000 287 2.1253 0.00000 288 2.1642 0.00000 289 2.3023 0.00000 290 2.4124 0.00000 291 2.4452 0.00000 292 2.5026 0.00000 293 2.5918 0.00000 294 2.6795 0.00000 295 2.8300 0.00000 296 2.8919 0.00000 297 2.9244 0.00000 298 3.0807 0.00000 299 3.1475 0.00000 300 3.1548 0.00000 301 3.1864 0.00000 302 3.2986 0.00000 303 3.3034 0.00000 304 3.3249 0.00000 305 3.3499 0.00000 306 3.4418 0.00000 307 3.4631 0.00000 308 3.4914 0.00000 309 3.5607 0.00000 310 3.5830 0.00000 311 3.6127 0.00000 312 3.6673 0.00000 313 3.6974 0.00000 314 3.7080 0.00000 315 3.7283 0.00000 316 3.7461 0.00000 317 3.8094 0.00000 318 3.8259 0.00000 319 3.8656 0.00000 320 3.8949 0.00000 321 3.9088 0.00000 322 3.9332 0.00000 323 3.9678 0.00000 324 4.0136 0.00000 325 4.0443 0.00000 326 4.0586 0.00000 327 4.0870 0.00000 328 4.0999 0.00000 329 4.1216 0.00000 330 4.1654 0.00000 331 4.1981 0.00000 332 4.2274 0.00000 333 4.2500 0.00000 334 4.2723 0.00000 335 4.2896 0.00000 336 4.2973 0.00000 337 4.3338 0.00000 338 4.3654 0.00000 339 4.3782 0.00000 340 4.4081 0.00000 341 4.4675 0.00000 342 4.4760 0.00000 343 4.5067 0.00000 344 4.5213 0.00000 345 4.5456 0.00000 346 4.5499 0.00000 347 4.5908 0.00000 348 4.6167 0.00000 349 4.6650 0.00000 350 4.6917 0.00000 351 4.7095 0.00000 352 4.7272 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 -14.602 -0.662 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.662 -1.622 0.001 -0.002 -0.000 0.001 -0.002 -0.000 0.000 0.001 -17.738 -0.000 -0.000 -17.457 -0.000 -0.000 -0.002 -0.002 -0.000 -17.737 0.002 -0.000 -17.456 0.002 -0.000 -0.000 -0.000 0.002 -17.745 -0.000 0.002 -17.464 0.000 0.001 -17.457 -0.000 -0.000 -17.174 -0.000 -0.000 -0.002 -0.002 -0.000 -17.456 0.002 -0.000 -17.172 0.002 -0.000 -0.000 -0.000 0.002 -17.464 -0.000 0.002 -17.180 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.002 0.001 0.000 -0.002 0.001 0.000 0.002 0.001 -0.000 -0.002 0.000 -0.000 -0.002 0.000 0.001 0.000 0.000 -0.000 -0.002 0.000 -0.000 -0.002 -0.003 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 2.001 -0.004 0.007 -0.037 -0.001 -0.007 0.037 0.001 0.000 0.000 -0.002 -0.001 0.002 -0.004 0.242 -0.043 0.045 0.045 0.038 -0.024 -0.043 -0.001 0.006 0.007 -0.006 -0.002 0.007 -0.043 3.404 0.168 -0.054 -1.401 -0.163 0.049 -0.017 0.040 -0.004 -0.005 -0.008 -0.037 0.045 0.168 3.697 -0.161 -0.163 -1.670 0.167 -0.007 -0.014 -0.022 -0.032 -0.003 -0.001 0.045 -0.054 -0.161 3.047 0.049 0.167 -1.121 -0.014 -0.008 -0.029 0.028 0.043 -0.007 0.038 -1.401 -0.163 0.049 1.410 0.159 -0.044 0.014 -0.032 0.003 0.004 0.007 0.037 -0.024 -0.163 -1.670 0.167 0.159 1.655 -0.174 0.006 0.012 0.024 0.028 0.003 0.001 -0.043 0.049 0.167 -1.121 -0.044 -0.174 1.205 0.012 0.007 0.025 -0.021 -0.038 0.000 -0.001 -0.017 -0.007 -0.014 0.014 0.006 0.012 0.007 -0.001 -0.000 0.000 -0.001 0.000 0.006 0.040 -0.014 -0.008 -0.032 0.012 0.007 -0.001 0.006 0.001 -0.001 0.000 -0.002 0.007 -0.004 -0.022 -0.029 0.003 0.024 0.025 -0.000 0.001 0.010 -0.002 0.000 -0.001 -0.006 -0.005 -0.032 0.028 0.004 0.028 -0.021 0.000 -0.001 -0.002 0.003 0.001 0.002 -0.002 -0.008 -0.003 0.043 0.007 0.003 -0.038 -0.001 0.000 0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251820 Edisp (eV): -9.57238 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102327.74037101264.66997************ 675.17754 -32.59475 570.25468 Hartree111334.16888110484.65789************ 419.75404 -11.77861 276.75065 E(xc) -2505.84856 -2506.53564 -2507.53450 0.79813 0.37187 2.01267 Local ************************207250.57220 -1061.41124 54.47863 -767.42916 n-local -668.71987 -678.00887 -681.33071 5.62072 -0.93234 0.78738 augment 153.88466 156.93682 165.18505 -1.86591 -0.33756 -4.76066 Kinetic 10163.66530 10222.14180 10313.67505 -40.30086 -9.45514 -78.41443 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25391 -10.80984 -8.18354 0.20478 0.26395 0.51054 ------------------------------------------------------------------------------------- Total -5.77900 -2.96381 -2.91190 -2.02279 0.01605 -0.28834 in kB -2.61129 -1.33922 -1.31577 -0.91401 0.00725 -0.13029 external pressure = -1.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- 8.25133 8.20728 3.94169 -0.002237 -0.005256 -0.000326 5.38912 7.89673 6.44187 0.000400 0.001842 0.000243 5.57929 13.15345 6.01477 0.000139 0.000975 -0.000281 5.76760 2.88003 6.74515 -0.000763 -0.000651 0.003089 0.03002 0.10202 6.19233 -0.001702 0.001927 0.001799 3.67914 0.32088 3.59279 0.002494 0.001643 -0.003369 2.87163 4.80150 4.25325 0.000989 0.002738 0.000777 2.73287 10.81613 4.45345 -0.000204 0.001875 -0.002000 8.95063 12.22025 4.73193 0.002768 -0.002408 -0.000058 8.82851 4.05938 5.12499 -0.000823 0.002433 -0.001878 1.80849 13.11948 1.65744 -0.003648 0.001389 0.005474 1.80330 2.88688 8.53576 -0.003548 0.000385 -0.005971 1.70400 7.55337 1.56025 -0.003558 -0.007485 -0.005342 2.23257 8.10578 8.09990 0.012325 0.009635 0.001303 6.55480 5.01970 1.35464 0.003694 0.001441 0.000255 5.78944 12.83367 9.46234 0.001979 0.002240 0.003985 8.52631 13.46772 7.86511 0.000781 -0.001208 0.001683 8.78603 2.67086 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0.006937 -0.000967 -0.007380 1.34437 2.57858 4.98052 0.001288 -0.006694 0.002986 1.78035 13.61697 4.48786 0.005391 -0.001230 0.011081 0.50275 2.07196 3.74983 -0.001664 -0.006815 -0.002365 0.71436 14.35699 3.62200 0.001660 -0.001789 0.002475 6.28207 7.53837 0.40451 0.003742 -0.001540 -0.000646 5.15501 9.05235 1.51668 -0.002837 0.001518 0.004583 7.79189 7.10453 0.66584 0.000102 0.002058 -0.001368 5.23619 9.56552 0.04455 -0.000348 0.003839 0.000649 0.63406 1.24211 0.14772 -0.003337 0.008490 0.000908 0.04797 14.26271 0.14317 0.007138 -0.001478 0.002187 2.23613 1.27601 0.15505 0.004177 0.002287 -0.001845 1.24614 15.33404 0.21262 0.002777 0.002647 -0.002177 7.26996 1.95930 4.41045 -0.004533 0.005327 -0.001714 7.54069 14.33010 3.86999 0.001551 0.010418 0.001690 6.92658 2.99771 3.27656 -0.000888 -0.000494 0.000719 6.98938 13.18854 2.91610 -0.000830 -0.005923 0.000665 5.81708 0.04056 7.33813 0.004572 -0.000461 -0.004963 4.28121 15.99390 7.36944 -0.004104 -0.001005 -0.000278 ----------------------------------------------------------------------------------- total drift: -0.006816 0.001797 -0.005795 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8090104397 eV energy without entropy= -680.8090104397 energy(sigma->0) = -680.80901044 d Force = 0.1965351E-10[ 0.197E-10, 0.197E-10] d Energy = 0.6472726E-07-0.647E-07 d Force = 0.1512131E-07[ 0.151E-07, 0.151E-07] d Ewald = 0.1621083E-07-0.109E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5104812E-07 ( 0.9475814E-07) number of electron 559.9999996 magnetization augmentation part 34.7865474 magnetization free energy = -0.671236634197E+03 energy without entropy= -0.671236634197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1524313E-07 ( 0.9474697E-07) number of electron 559.9999996 magnetization augmentation part 34.7865474 magnetization free energy = -0.671236634212E+03 energy without entropy= -0.671236634212E+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 -39.1002 2 -39.1959 3 -38.4865 4 -38.9829 5 -38.5230 6 -38.7626 7 -38.8222 8 -38.6232 9 -43.0664 10 -42.7936 11 -42.9558 12 -43.5649 13 -43.6420 14 -43.6085 15 -43.3307 16 -43.4444 17 -98.4039 18 -98.4414 19 -98.3518 20 -98.7259 21 -98.9369 22 -98.3209 23 -97.9788 24 -97.7759 25 -97.5929 26 -96.9961 27 -96.7984 28 -97.5666 29 -96.9131 30 -96.6504 31 -97.6167 32 -97.1900 33 -78.2138 34 -78.1021 35 -77.9206 36 -78.1817 37 -78.2868 38 -77.8351 39 -77.7169 40 -78.0783 41 -77.7061 42 -78.4904 43 -78.1455 44 -78.6662 45 -78.0849 46 -78.1842 47 -77.7292 48 -78.1402 49 -79.5946 50 -79.4291 51 -78.9585 52 -78.6689 53 -78.7580 54 -79.2587 55 -78.8491 56 -78.4175 57 -78.7452 58 -79.0114 59 -79.4682 60 -77.7406 61 -77.4532 62 -78.6102 63 -77.5050 64 -78.3878 65 -78.0052 66 -78.6390 67 -78.0978 68 -77.3667 69 -77.4601 70 -77.8745 71 -77.3827 72 -78.5514 73 -78.0346 74 -77.5330 75 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308 3.4727 0.00000 309 3.4842 0.00000 310 3.5366 0.00000 311 3.5865 0.00000 312 3.6107 0.00000 313 3.6260 0.00000 314 3.6398 0.00000 315 3.6643 0.00000 316 3.7015 0.00000 317 3.7571 0.00000 318 3.7747 0.00000 319 3.8158 0.00000 320 3.8492 0.00000 321 3.9210 0.00000 322 3.9363 0.00000 323 3.9930 0.00000 324 4.0180 0.00000 325 4.0292 0.00000 326 4.0553 0.00000 327 4.0999 0.00000 328 4.1282 0.00000 329 4.1739 0.00000 330 4.1985 0.00000 331 4.2458 0.00000 332 4.2561 0.00000 333 4.2767 0.00000 334 4.2899 0.00000 335 4.3228 0.00000 336 4.3388 0.00000 337 4.3863 0.00000 338 4.4105 0.00000 339 4.4257 0.00000 340 4.4356 0.00000 341 4.4671 0.00000 342 4.4771 0.00000 343 4.4887 0.00000 344 4.5372 0.00000 345 4.5624 0.00000 346 4.5785 0.00000 347 4.5929 0.00000 348 4.6182 0.00000 349 4.6325 0.00000 350 4.6586 0.00000 351 4.6793 0.00000 352 4.6944 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9208 2.00000 2 -31.8306 2.00000 3 -31.7117 2.00000 4 -31.5575 2.00000 5 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2.00000 105 -11.7602 2.00000 106 -11.7495 2.00000 107 -11.7439 2.00000 108 -11.6516 2.00000 109 -11.6058 2.00000 110 -11.5355 2.00000 111 -11.4633 2.00000 112 -11.4370 2.00000 113 -11.4066 2.00000 114 -11.3642 2.00000 115 -11.2396 2.00000 116 -11.1613 2.00000 117 -11.1280 2.00000 118 -11.0745 2.00000 119 -11.0389 2.00000 120 -10.9991 2.00000 121 -10.9397 2.00000 122 -10.7604 2.00000 123 -10.7595 2.00000 124 -10.6914 2.00000 125 -10.5660 2.00000 126 -10.4793 2.00000 127 -10.3625 2.00000 128 -10.2783 2.00000 129 -10.2771 2.00000 130 -10.2198 2.00000 131 -10.1907 2.00000 132 -10.1212 2.00000 133 -10.0999 2.00000 134 -10.0494 2.00000 135 -10.0169 2.00000 136 -9.9664 2.00000 137 -9.8248 2.00000 138 -9.8007 2.00000 139 -9.6665 2.00000 140 -9.5525 2.00000 141 -9.5314 2.00000 142 -9.4832 2.00000 143 -9.4235 2.00000 144 -9.4045 2.00000 145 -9.3467 2.00000 146 -9.3188 2.00000 147 -9.2559 2.00000 148 -9.2131 2.00000 149 -9.1229 2.00000 150 -9.1098 2.00000 151 -9.0911 2.00000 152 -9.0501 2.00000 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253 -4.6899 2.00000 254 -4.6820 2.00000 255 -4.6286 2.00000 256 -4.6010 2.00000 257 -4.5855 2.00000 258 -4.5753 2.00000 259 -4.5579 2.00000 260 -4.5207 2.00000 261 -4.5173 2.00000 262 -4.5006 2.00000 263 -4.4792 2.00000 264 -4.4694 2.00000 265 -4.4190 2.00000 266 -4.4011 2.00000 267 -4.3863 2.00000 268 -4.3796 2.00000 269 -4.3341 2.00000 270 -4.3173 2.00000 271 -4.2361 2.00000 272 -4.2200 2.00000 273 -4.1953 2.00000 274 -4.1285 2.00000 275 -4.1008 2.00000 276 -4.0527 2.00000 277 -4.0408 2.00000 278 -3.8709 2.00000 279 -3.8490 2.00000 280 -3.7359 2.00000 281 1.2472 0.00000 282 1.3819 0.00000 283 1.4361 0.00000 284 1.6629 0.00000 285 1.9062 0.00000 286 2.0559 0.00000 287 2.1252 0.00000 288 2.1641 0.00000 289 2.3023 0.00000 290 2.4124 0.00000 291 2.4452 0.00000 292 2.5025 0.00000 293 2.5919 0.00000 294 2.6794 0.00000 295 2.8300 0.00000 296 2.8918 0.00000 297 2.9243 0.00000 298 3.0807 0.00000 299 3.1475 0.00000 300 3.1548 0.00000 301 3.1863 0.00000 302 3.2984 0.00000 303 3.3036 0.00000 304 3.3251 0.00000 305 3.3498 0.00000 306 3.4418 0.00000 307 3.4631 0.00000 308 3.4915 0.00000 309 3.5607 0.00000 310 3.5829 0.00000 311 3.6127 0.00000 312 3.6673 0.00000 313 3.6975 0.00000 314 3.7082 0.00000 315 3.7282 0.00000 316 3.7461 0.00000 317 3.8094 0.00000 318 3.8255 0.00000 319 3.8652 0.00000 320 3.8948 0.00000 321 3.9089 0.00000 322 3.9333 0.00000 323 3.9678 0.00000 324 4.0135 0.00000 325 4.0445 0.00000 326 4.0586 0.00000 327 4.0870 0.00000 328 4.0999 0.00000 329 4.1217 0.00000 330 4.1653 0.00000 331 4.1979 0.00000 332 4.2274 0.00000 333 4.2500 0.00000 334 4.2723 0.00000 335 4.2896 0.00000 336 4.2973 0.00000 337 4.3338 0.00000 338 4.3655 0.00000 339 4.3782 0.00000 340 4.4081 0.00000 341 4.4675 0.00000 342 4.4761 0.00000 343 4.5066 0.00000 344 4.5212 0.00000 345 4.5456 0.00000 346 4.5499 0.00000 347 4.5908 0.00000 348 4.6167 0.00000 349 4.6651 0.00000 350 4.6916 0.00000 351 4.7095 0.00000 352 4.7272 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 -14.602 -0.662 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.662 -1.622 0.001 -0.002 -0.000 0.001 -0.002 -0.000 0.000 0.001 -17.738 -0.000 -0.000 -17.457 -0.000 -0.000 -0.002 -0.002 -0.000 -17.737 0.002 -0.000 -17.456 0.002 -0.000 -0.000 -0.000 0.002 -17.745 -0.000 0.002 -17.464 0.000 0.001 -17.457 -0.000 -0.000 -17.174 -0.000 -0.000 -0.002 -0.002 -0.000 -17.456 0.002 -0.000 -17.172 0.002 -0.000 -0.000 -0.000 0.002 -17.464 -0.000 0.002 -17.180 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.002 0.001 0.000 -0.002 0.001 0.000 0.002 0.001 -0.000 -0.002 0.000 -0.000 -0.002 0.000 0.001 0.000 0.000 -0.000 -0.002 0.000 -0.000 -0.002 -0.003 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 2.001 -0.004 0.007 -0.037 -0.001 -0.007 0.037 0.001 0.000 0.000 -0.002 -0.001 0.002 -0.004 0.242 -0.043 0.045 0.045 0.038 -0.024 -0.043 -0.001 0.006 0.007 -0.006 -0.002 0.007 -0.043 3.404 0.168 -0.054 -1.401 -0.163 0.049 -0.017 0.040 -0.004 -0.005 -0.008 -0.037 0.045 0.168 3.697 -0.161 -0.163 -1.670 0.167 -0.007 -0.014 -0.022 -0.032 -0.003 -0.001 0.045 -0.054 -0.161 3.047 0.049 0.167 -1.121 -0.014 -0.008 -0.029 0.028 0.043 -0.007 0.038 -1.401 -0.163 0.049 1.410 0.159 -0.044 0.014 -0.032 0.003 0.004 0.007 0.037 -0.024 -0.163 -1.670 0.167 0.159 1.655 -0.174 0.006 0.012 0.024 0.028 0.003 0.001 -0.043 0.049 0.167 -1.121 -0.044 -0.174 1.205 0.012 0.007 0.025 -0.021 -0.038 0.000 -0.001 -0.017 -0.007 -0.014 0.014 0.006 0.012 0.007 -0.001 -0.000 0.000 -0.001 0.000 0.006 0.040 -0.014 -0.008 -0.032 0.012 0.007 -0.001 0.006 0.001 -0.001 0.000 -0.002 0.007 -0.004 -0.022 -0.029 0.003 0.024 0.025 -0.000 0.001 0.010 -0.002 0.000 -0.001 -0.006 -0.005 -0.032 0.028 0.004 0.028 -0.021 0.000 -0.001 -0.002 0.003 0.001 0.002 -0.002 -0.008 -0.003 0.043 0.007 0.003 -0.038 -0.001 0.000 0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251820 Edisp (eV): -9.57238 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102327.74037101264.66997************ 675.17754 -32.59475 570.25468 Hartree111334.16944110484.65845************ 419.75405 -11.77864 276.75065 E(xc) -2505.84856 -2506.53563 -2507.53449 0.79813 0.37187 2.01267 Local ************************207250.57276 -1061.41124 54.47866 -767.42916 n-local -668.71987 -678.00887 -681.33072 5.62072 -0.93234 0.78738 augment 153.88466 156.93682 165.18505 -1.86591 -0.33756 -4.76066 Kinetic 10163.66532 10222.14182 10313.67510 -40.30086 -9.45514 -78.41443 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.25391 -10.80984 -8.18354 0.20478 0.26395 0.51054 ------------------------------------------------------------------------------------- Total -5.77899 -2.96380 -2.91184 -2.02279 0.01605 -0.28834 in kB -2.61128 -1.33922 -1.31574 -0.91401 0.00725 -0.13029 external pressure = -1.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 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 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- 8.25133 8.20728 3.94169 -0.002237 -0.005256 -0.000327 5.38912 7.89673 6.44187 0.000400 0.001842 0.000242 5.57929 13.15345 6.01477 0.000139 0.000975 -0.000281 5.76760 2.88003 6.74515 -0.000763 -0.000650 0.003088 0.03002 0.10202 6.19233 -0.001702 0.001927 0.001798 3.67914 0.32088 3.59279 0.002494 0.001643 -0.003370 2.87163 4.80150 4.25325 0.000990 0.002737 0.000777 2.73287 10.81613 4.45345 -0.000204 0.001875 -0.002000 8.95063 12.22025 4.73193 0.002767 -0.002408 -0.000059 8.82851 4.05938 5.12499 -0.000823 0.002433 -0.001879 1.80849 13.11948 1.65744 -0.003648 0.001390 0.005473 1.80330 2.88688 8.53576 -0.003548 0.000385 -0.005971 1.70400 7.55337 1.56025 -0.003558 -0.007485 -0.005344 2.23257 8.10578 8.09990 0.012325 0.009636 0.001303 6.55480 5.01970 1.35464 0.003694 0.001440 0.000253 5.78944 12.83367 9.46234 0.001980 0.002240 0.003986 8.52631 13.46772 7.86511 0.000780 -0.001208 0.001683 8.78603 2.67086 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----------------------------------------------------------------------------------- total drift: -0.006816 0.001796 -0.005783 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8090104806 eV energy without entropy= -680.8090104806 energy(sigma->0) = -680.80901048 d Force = 0.3625996E-11[ 0.363E-11, 0.363E-11] d Energy = 0.4087258E-07-0.409E-07 d Force = 0.2807770E-08[ 0.281E-08, 0.281E-08] d Ewald = 0.2517481E-08 0.291E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4015758E-03 (-0.1589467E-01) number of electron 559.9999996 magnetization augmentation part 34.7869733 magnetization free energy = -0.671236232621E+03 energy without entropy= -0.671236232621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3466353E-03 (-0.4029539E-03) number of electron 559.9999996 magnetization augmentation part 34.7865529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9237 0.9237 free energy = -0.671236579256E+03 energy without entropy= -0.671236579256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2217203E-04 (-0.1091308E-04) number of electron 559.9999996 magnetization augmentation part 34.7866777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 1.0782 1.6625 free energy = -0.671236557084E+03 energy without entropy= -0.671236557084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5216862E-05 (-0.7425715E-05) number of electron 559.9999996 magnetization augmentation part 34.7866777 magnetization free energy = -0.671236551868E+03 energy without entropy= -0.671236551868E+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 -39.0993 2 -39.1951 3 -38.4871 4 -38.9821 5 -38.5231 6 -38.7619 7 -38.8209 8 -38.6230 9 -43.0667 10 -42.7926 11 -42.9540 12 -43.5631 13 -43.6420 14 -43.6077 15 -43.3316 16 -43.4463 17 -98.4038 18 -98.4409 19 -98.3518 20 -98.7247 21 -98.9371 22 -98.3221 23 -97.9754 24 -97.7759 25 -97.5917 26 -96.9952 27 -96.7987 28 -97.5660 29 -96.9142 30 -96.6500 31 -97.6151 32 -97.1893 33 -78.2167 34 -78.1048 35 -77.9189 36 -78.1810 37 -78.2869 38 -77.8359 39 -77.7152 40 -78.0780 41 -77.7068 42 -78.4916 43 -78.1409 44 -78.6619 45 -78.0879 46 -78.1821 47 -77.7300 48 -78.1366 49 -79.5950 50 -79.4283 51 -78.9585 52 -78.6683 53 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0.504E+02 -.137E+02 0.183E+02 -.242E-12 -.263E-12 -.728E-11 -.504E+02 0.137E+02 -.183E+02 0.869E-02 -.510E-02 -.385E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.25149 8.20787 3.94162 -0.002549 -0.004635 -0.000613 5.38889 7.89678 6.44174 0.000028 0.000973 0.000160 5.57945 13.15308 6.01491 -0.000277 0.001300 -0.000906 5.76772 2.88003 6.74413 -0.001532 -0.000322 0.002550 0.03020 0.10164 6.19216 -0.001027 0.002123 0.002300 3.67999 0.32031 3.59335 0.001266 0.000893 -0.004091 2.87162 4.80169 4.25297 0.001571 0.001696 -0.000469 2.73265 10.81646 4.45374 0.000383 0.002796 -0.002221 8.95076 12.22016 4.73181 0.002646 -0.001881 0.000713 8.82875 4.05912 5.12476 -0.000007 0.004203 -0.000732 1.80864 13.11923 1.65688 0.000578 0.006266 0.007978 1.80292 2.88655 8.53572 -0.001734 0.002986 -0.005663 1.70370 7.55368 1.56014 -0.002211 -0.013609 -0.004896 2.23235 8.10574 8.09988 0.014906 0.012288 0.000210 6.55506 5.01947 1.35454 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0.007538 7.92755 1.44062 22.30075 0.007129 0.005032 0.007852 5.05677 15.21274 9.25302 -0.003386 0.015858 -0.017840 3.84477 14.51057 9.93886 -0.013233 -0.000273 -0.008082 1.34500 2.57866 4.98056 -0.006692 -0.001682 -0.004358 1.78056 13.61724 4.48792 -0.005555 -0.002679 0.000602 0.50347 2.07188 3.74956 0.000383 0.006953 0.006140 0.71383 14.35719 3.62211 0.004222 -0.001057 0.001358 6.28202 7.53787 0.40450 -0.000385 0.002195 -0.000904 5.15502 9.05256 1.51677 -0.003848 -0.003761 -0.008500 7.79167 7.10415 0.66599 -0.001389 0.001125 -0.002123 5.23678 9.56560 0.04435 -0.002209 -0.004769 0.005230 0.63354 1.24197 0.14811 0.016979 -0.005830 -0.007334 0.04801 14.26261 0.14332 -0.002878 -0.001650 -0.000248 2.23612 1.27595 0.15581 -0.014093 -0.011653 -0.009536 1.24610 15.33414 0.21254 0.002089 0.001474 -0.001613 7.27056 1.95868 4.41031 -0.003250 0.016326 -0.002514 7.54040 14.33045 3.87064 0.004664 -0.012872 -0.004712 6.92683 2.99701 3.27624 0.004926 0.000394 0.013512 6.98963 13.18879 2.91632 -0.007115 -0.008688 -0.006172 5.81771 0.04059 7.33870 -0.004176 0.001198 0.000758 4.28151 15.99375 7.36969 0.003836 0.001695 0.004928 ----------------------------------------------------------------------------------- total drift: 0.002954 0.003658 -0.011722 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.8087557152 eV energy without entropy= -680.8087557152 energy(sigma->0) = -680.80875572 d Force =-0.2917780E-03[-0.526E-03,-0.577E-04] d Energy =-0.2547654E-03-0.370E-04 d Force =-0.4428170E-01[-0.441E-01,-0.445E-01] d Ewald =-0.4428171E-01 0.148E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | ZBRENT: fatal error in bracketing | | please rerun with smaller EDIFF, or copy CONTCAR | | to POSCAR and continue | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | -----------------------------------------------------------------------------