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 2023.05.20 10:25:28 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = kainite_100_0.02_D2_accurate_700_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_0.02_D2_accurate_700_real_21 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 0.847 0.500 0.162- 66 2.94 67 2.94 72 2.96 73 2.96 31 3.11 32 3.11 26 3.19 25 3.37 21 3.56 22 3.56 13 3.70 2 4.51 2 0.474 0.500 0.281- 47 2.77 48 2.77 41 2.92 42 2.92 26 3.12 25 3.26 19 3.40 20 3.40 31 3.51 32 3.51 7 4.07 8 4.07 1 4.51 3 0.568 0.830 0.275- 86 2.76 37 2.83 47 2.86 75 2.87 33 2.88 45 3.04 51 3.10 27 3.30 19 3.47 15 3.49 17 3.49 8 3.59 9 3.86 6 4.75 4 0.568 0.170 0.275- 86 2.76 38 2.83 48 2.86 74 2.87 34 2.88 46 3.04 52 3.10 28 3.30 20 3.47 16 3.49 18 3.49 7 3.59 10 3.86 6 4.75 5 0.153 0.000 0.356- 39 2.71 40 2.71 53 2.73 54 2.73 27 3.23 28 3.23 6 0.315 0.000 0.143- 113 2.69 114 2.69 78 2.89 79 2.89 68 2.95 69 2.95 74 2.99 75 2.99 27 3.21 28 3.21 14 3.56 23 3.56 24 3.56 12 4.05 11 4.05 4 4.75 7 0.327 0.296 0.195- 48 2.56 64 2.64 58 2.85 74 2.92 31 3.01 60 3.14 28 3.19 78 3.30 11 3.46 4 3.59 23 3.59 10 3.99 2 4.07 8 0.327 0.704 0.195- 47 2.56 65 2.64 57 2.85 75 2.92 32 3.01 61 3.14 27 3.19 79 3.30 12 3.46 3 3.59 24 3.59 9 3.99 2 4.07 9 0.925 0.742 0.229- 51 2.00 57 2.01 45 2.01 85 2.08 73 2.13 3 3.86 8 3.99 10 0.925 0.258 0.229- 52 2.00 58 2.01 46 2.01 84 2.08 72 2.13 4 3.86 7 3.99 11 0.211 0.217 0.064- 82 2.00 78 2.01 60 2.02 64 2.03 62 2.18 21 2.64 7 3.46 6 4.05 12 0.211 0.783 0.064- 83 2.00 79 2.01 61 2.02 65 2.03 63 2.18 22 2.64 8 3.46 6 4.05 13 0.140 0.500 0.058- 59 1.95 50 1.96 66 2.00 67 2.00 1 3.70 14 0.630 0.000 0.061- 76 1.96 69 1.97 68 1.97 29 2.36 6 3.56 15 0.681 0.737 0.404- 33 1.95 55 1.97 35 2.02 37 2.04 17 2.60 3 3.49 16 0.681 0.263 0.404- 34 1.95 56 1.97 36 2.02 38 2.04 18 2.60 4 3.49 17 0.879 0.821 0.353- 39 1.45 45 1.51 35 1.52 37 1.52 15 2.60 3 3.49 18 0.879 0.179 0.353- 40 1.45 46 1.51 36 1.52 38 1.52 16 2.60 4 3.49 19 0.397 0.678 0.355- 43 1.47 41 1.48 47 1.49 33 1.54 2 3.40 3 3.47 20 0.397 0.322 0.355- 44 1.47 42 1.48 48 1.49 34 1.54 2 3.40 4 3.47 21 0.030 0.333 0.095- 72 1.48 62 1.48 66 1.49 64 1.51 11 2.64 1 3.56 22 0.030 0.667 0.095- 73 1.48 63 1.48 67 1.49 65 1.51 12 2.64 1 3.56 23 0.521 0.171 0.094- 70 1.46 74 1.47 60 1.50 68 1.55 6 3.56 7 3.59 24 0.521 0.829 0.094- 71 1.46 75 1.47 61 1.50 69 1.55 6 3.56 8 3.59 25 0.154 0.500 0.233- 2 3.26 1 3.37 26 0.796 0.500 0.299- 2 3.12 1 3.19 27 0.240 0.879 0.250- 8 3.19 6 3.21 5 3.23 3 3.30 28 0.240 0.121 0.250- 7 3.19 6 3.21 5 3.23 4 3.30 29 0.736 0.000 0.154- 14 2.36 30 0.057 0.000 0.025- 31 0.578 0.393 0.155- 7 3.01 1 3.11 2 3.51 32 0.578 0.607 0.155- 8 3.01 1 3.11 2 3.51 33 0.486 0.748 0.381- 19 1.54 15 1.95 3 2.88 34 0.486 0.252 0.381- 20 1.54 16 1.95 4 2.88 35 0.874 0.729 0.369- 17 1.52 15 2.02 36 0.874 0.271 0.369- 18 1.52 16 2.02 37 0.738 0.852 0.375- 17 1.52 15 2.04 3 2.83 38 0.738 0.148 0.375- 18 1.52 16 2.04 4 2.83 39 0.994 0.865 0.381- 17 1.45 5 2.71 40 0.994 0.135 0.381- 18 1.45 5 2.71 41 0.430 0.599 0.386- 19 1.48 2 2.92 42 0.430 0.401 0.386- 20 1.48 2 2.92 43 0.250 0.702 0.360- 19 1.47 44 0.250 0.298 0.360- 20 1.47 45 0.883 0.830 0.288- 17 1.51 9 2.01 3 3.04 46 0.883 0.170 0.288- 18 1.51 10 2.01 4 3.04 47 0.442 0.671 0.293- 19 1.49 8 2.56 2 2.77 3 2.86 48 0.442 0.329 0.293- 20 1.49 7 2.56 2 2.77 4 2.86 49 0.845 0.500 0.428- 87 0.97 88 1.00 50 0.253 0.500 0.987- 90 0.97 89 1.00 13 1.96 51 0.753 0.677 0.248- 93 0.99 91 1.01 9 2.00 3 3.10 52 0.753 0.323 0.248- 94 0.99 92 1.01 10 2.00 4 3.10 53 0.290 0.877 0.414- 97 0.98 95 0.98 5 2.73 54 0.290 0.123 0.414- 98 0.98 96 0.98 5 2.73 55 0.663 0.628 0.443- 99 1.00 101 1.01 15 1.97 56 0.663 0.372 0.443- 100 1.00 102 1.01 16 1.97 57 0.086 0.683 0.266- 103 0.99 105 1.01 9 2.01 8 2.85 58 0.086 0.317 0.266- 104 0.99 106 1.01 10 2.01 7 2.85 59 0.284 0.500 0.118- 108 0.98 107 1.00 13 1.95 60 0.418 0.233 0.071- 23 1.50 11 2.02 7 3.14 61 0.418 0.767 0.071- 24 1.50 12 2.02 8 3.14 62 0.996 0.260 0.058- 21 1.48 11 2.18 63 0.996 0.740 0.058- 22 1.48 12 2.18 64 0.187 0.332 0.100- 21 1.51 11 2.03 7 2.64 65 0.187 0.668 0.100- 22 1.51 12 2.03 8 2.64 66 0.991 0.414 0.067- 21 1.49 13 2.00 1 2.94 67 0.991 0.586 0.067- 22 1.49 13 2.00 1 2.94 68 0.491 0.090 0.059- 23 1.55 14 1.97 6 2.95 69 0.491 0.910 0.059- 24 1.55 14 1.97 6 2.95 70 0.665 0.196 0.084- 23 1.46 71 0.665 0.804 0.084- 24 1.46 72 0.964 0.330 0.153- 21 1.48 10 2.13 1 2.96 73 0.964 0.670 0.153- 22 1.48 9 2.13 1 2.96 74 0.489 0.153 0.156- 23 1.47 4 2.87 7 2.92 6 2.99 75 0.489 0.847 0.156- 24 1.47 3 2.87 8 2.92 6 2.99 76 0.760 0.000 0.996- 110 0.97 109 1.02 14 1.96 77 0.552 0.000 0.454- 111 0.97 112 0.97 78 0.145 0.148 0.132- 115 0.99 113 1.03 11 2.01 6 2.89 7 3.30 79 0.145 0.852 0.132- 116 0.99 114 1.03 12 2.01 6 2.89 8 3.30 80 0.485 0.407 0.023- 117 0.98 119 0.98 81 0.485 0.593 0.023- 118 0.98 120 0.98 82 0.245 0.141 0.997- 123 0.99 121 1.00 11 2.00 83 0.245 0.859 0.997- 124 0.99 122 1.00 12 2.00 84 0.868 0.172 0.166- 125 0.99 127 1.00 10 2.08 85 0.868 0.828 0.166- 126 0.99 128 1.00 9 2.08 86 0.530 0.000 0.263- 130 0.98 129 0.98 3 2.76 4 2.76 87 0.942 0.500 0.440- 49 0.97 88 0.846 0.500 0.384- 49 1.00 89 0.355 0.500 0.995- 50 1.00 90 0.239 0.500 0.945- 50 0.97 91 0.691 0.656 0.215- 51 1.01 92 0.691 0.344 0.215- 52 1.01 93 0.766 0.628 0.273- 51 0.99 94 0.766 0.372 0.273- 52 0.99 95 0.366 0.837 0.408- 53 0.98 96 0.366 0.163 0.408- 54 0.98 97 0.207 0.843 0.408- 53 0.98 98 0.207 0.157 0.408- 54 0.98 99 0.736 0.584 0.441- 55 1.00 100 0.736 0.416 0.441- 56 1.00 101 0.573 0.605 0.428- 55 1.01 102 0.573 0.395 0.428- 56 1.01 103 0.095 0.622 0.260- 57 0.99 104 0.095 0.378 0.260- 58 0.99 105 0.139 0.696 0.303- 57 1.01 106 0.139 0.304 0.303- 58 1.01 107 0.254 0.500 0.160- 59 1.00 108 0.386 0.500 0.116- 59 0.98 109 0.865 0.000 0.003- 76 1.02 110 0.743 0.000 0.955- 76 0.97 111 0.606 0.000 0.418- 77 0.97 112 0.455 0.000 0.442- 77 0.97 113 0.182 0.141 0.174- 78 1.03 6 2.69 114 0.182 0.859 0.174- 79 1.03 6 2.69 115 0.043 0.149 0.136- 78 0.99 116 0.043 0.851 0.136- 79 0.99 117 0.458 0.349 0.029- 80 0.98 118 0.458 0.651 0.029- 81 0.98 119 0.542 0.416 0.058- 80 0.98 120 0.542 0.584 0.058- 81 0.98 121 0.179 0.093 0.997- 82 1.00 122 0.179 0.907 0.997- 83 1.00 123 0.339 0.118 0.005- 82 0.99 124 0.339 0.882 0.005- 83 0.99 125 0.834 0.116 0.175- 84 0.99 126 0.834 0.884 0.175- 85 0.99 127 0.804 0.190 0.133- 84 1.00 128 0.804 0.810 0.133- 85 1.00 129 0.570 0.000 0.224- 86 0.98 130 0.428 0.000 0.259- 86 0.98 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 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1h. Subroutine INISYM returns: Found 2 space group operations (whereof 2 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 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) 0.847011490 0.500000000 0.162240220 0.473579130 0.500000000 0.281028820 0.567529860 0.830426440 0.275384540 0.567529860 0.169573560 0.275384540 0.153020760 0.000000000 0.355658450 0.314742290 0.000000000 0.142933790 0.327011710 0.296265420 0.195056210 0.327011710 0.703734580 0.195056210 0.925057680 0.742122560 0.228983180 0.925057680 0.257877440 0.228983180 0.210516850 0.217057170 0.064117640 0.210516850 0.782942830 0.064117640 0.140476920 0.500000000 0.057836210 0.629738210 0.000000000 0.061490120 0.681479770 0.737123560 0.403958970 0.681479770 0.262876440 0.403958970 0.879248000 0.821283520 0.353487370 0.879248000 0.178716480 0.353487370 0.396729020 0.677709060 0.354724610 0.396729020 0.322290940 0.354724610 0.029821510 0.333183590 0.094710840 0.029821510 0.666816410 0.094710840 0.520954100 0.170751740 0.094216030 0.520954100 0.829248260 0.094216030 0.154259860 0.500000000 0.233474290 0.795818650 0.500000000 0.299373320 0.239596990 0.878835520 0.249630420 0.239596990 0.121164480 0.249630420 0.735627450 0.000000000 0.154301510 0.056620820 0.000000000 0.025326680 0.578040030 0.392832000 0.155180960 0.578040030 0.607168000 0.155180960 0.486138450 0.747992830 0.381344490 0.486138450 0.252007170 0.381344490 0.874045030 0.729278890 0.368566180 0.874045030 0.270721110 0.368566180 0.738257740 0.852216870 0.374715910 0.738257740 0.147783130 0.374715910 0.994010880 0.864877930 0.380710510 0.994010880 0.135122070 0.380710510 0.429872890 0.599333820 0.385857030 0.429872890 0.400666180 0.385857030 0.249639030 0.702040950 0.359706870 0.249639030 0.297959050 0.359706870 0.882781640 0.830419130 0.288315170 0.882781640 0.169580870 0.288315170 0.441778250 0.670921660 0.292808360 0.441778250 0.329078340 0.292808360 0.844784720 0.500000000 0.427665750 0.253136660 0.500000000 0.986872510 0.753186450 0.677170900 0.247602450 0.753186450 0.322829100 0.247602450 0.290008220 0.876685300 0.414294690 0.290008220 0.123314700 0.414294690 0.663478680 0.628474980 0.443444620 0.663478680 0.371525020 0.443444620 0.086401860 0.683264320 0.266227810 0.086401860 0.316735680 0.266227810 0.283877650 0.500000000 0.118006930 0.418182540 0.233365680 0.071415790 0.418182540 0.766634320 0.071415790 0.995839430 0.260185500 0.057739190 0.995839430 0.739814500 0.057739190 0.186752350 0.332144010 0.099749540 0.186752350 0.667855990 0.099749540 0.991255600 0.414079000 0.066939720 0.991255600 0.585921000 0.066939720 0.490702660 0.090310650 0.059067490 0.490702660 0.909689350 0.059067490 0.665051180 0.195612800 0.083526880 0.665051180 0.804387200 0.083526880 0.963917310 0.329689340 0.152810940 0.963917310 0.670310660 0.152810940 0.489410710 0.153031320 0.155700910 0.489410710 0.846968680 0.155700910 0.759984250 0.000000000 0.996100550 0.552311470 0.000000000 0.454194610 0.145402810 0.147721600 0.131623960 0.145402810 0.852278400 0.131623960 0.484767570 0.406853870 0.023135250 0.484767570 0.593146130 0.023135250 0.245303740 0.141075660 0.996645320 0.245303740 0.858924340 0.996645320 0.867777290 0.172120790 0.165561680 0.867777290 0.827879210 0.165561680 0.529826120 0.000000000 0.263414360 0.941615990 0.500000000 0.440182700 0.846061760 0.500000000 0.383977350 0.355287570 0.500000000 0.995365630 0.238994220 0.500000000 0.945253620 0.690715750 0.656059810 0.215260720 0.690715750 0.343940190 0.215260720 0.765862060 0.627997990 0.273245850 0.765862060 0.372002010 0.273245850 0.366303860 0.837382580 0.407579630 0.366303860 0.162617420 0.407579630 0.207042700 0.842648640 0.407779890 0.207042700 0.157351360 0.407779890 0.735804060 0.584144730 0.441085950 0.735804060 0.415855270 0.441085950 0.573414440 0.605294880 0.427604560 0.573414440 0.394705120 0.427604560 0.095004650 0.622287360 0.260428440 0.095004650 0.377712640 0.260428440 0.138562110 0.695863070 0.303301450 0.138562110 0.304136930 0.303301450 0.253904740 0.500000000 0.159820520 0.385560170 0.500000000 0.116242240 0.864860620 0.000000000 0.002768830 0.742939180 0.000000000 0.954600900 0.605773450 0.000000000 0.418262360 0.454810480 0.000000000 0.442394440 0.181702880 0.140659260 0.173516020 0.181702880 0.859340740 0.173516020 0.042572140 0.149307890 0.135623100 0.042572140 0.850692110 0.135623100 0.457987640 0.348708430 0.028894040 0.457987640 0.651291570 0.028894040 0.542176950 0.416057710 0.057891460 0.542176950 0.583942290 0.057891460 0.179194230 0.092633560 0.997004280 0.179194230 0.907366440 0.997004280 0.338524390 0.117737310 0.004618030 0.338524390 0.882262690 0.004618030 0.834027400 0.115639700 0.175104640 0.834027400 0.884360300 0.175104640 0.804432640 0.190181320 0.133324690 0.804432640 0.809818680 0.133324690 0.570492300 0.000000000 0.224209190 0.428331630 0.000000000 0.258668490 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_0.02_D2_accurate_700_real_21 POSCAR = kainite_100_0.02_D2_accurate_700_real_21 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) 0.84701149 0.50000000 0.16224022 0.47357913 0.50000000 0.28102882 0.56752986 0.83042644 0.27538454 0.56752986 0.16957356 0.27538454 0.15302076 0.00000000 0.35565845 0.31474229 0.00000000 0.14293379 0.32701171 0.29626542 0.19505621 0.32701171 0.70373458 0.19505621 0.92505768 0.74212256 0.22898318 0.92505768 0.25787744 0.22898318 0.21051685 0.21705717 0.06411764 0.21051685 0.78294283 0.06411764 0.14047692 0.50000000 0.05783621 0.62973821 0.00000000 0.06149012 0.68147977 0.73712356 0.40395897 0.68147977 0.26287644 0.40395897 0.87924800 0.82128352 0.35348737 0.87924800 0.17871648 0.35348737 0.39672902 0.67770906 0.35472461 0.39672902 0.32229094 0.35472461 0.02982151 0.33318359 0.09471084 0.02982151 0.66681641 0.09471084 0.52095410 0.17075174 0.09421603 0.52095410 0.82924826 0.09421603 0.15425986 0.50000000 0.23347429 0.79581865 0.50000000 0.29937332 0.23959699 0.87883552 0.24963042 0.23959699 0.12116448 0.24963042 0.73562745 0.00000000 0.15430151 0.05662082 0.00000000 0.02532668 0.57804003 0.39283200 0.15518096 0.57804003 0.60716800 0.15518096 0.48613845 0.74799283 0.38134449 0.48613845 0.25200717 0.38134449 0.87404503 0.72927889 0.36856618 0.87404503 0.27072111 0.36856618 0.73825774 0.85221687 0.37471591 0.73825774 0.14778313 0.37471591 0.99401088 0.86487793 0.38071051 0.99401088 0.13512207 0.38071051 0.42987289 0.59933382 0.38585703 0.42987289 0.40066618 0.38585703 0.24963903 0.70204095 0.35970687 0.24963903 0.29795905 0.35970687 0.88278164 0.83041913 0.28831517 0.88278164 0.16958087 0.28831517 0.44177825 0.67092166 0.29280836 0.44177825 0.32907834 0.29280836 0.84478472 0.50000000 0.42766575 0.25313666 0.50000000 0.98687251 0.75318645 0.67717090 0.24760245 0.75318645 0.32282910 0.24760245 0.29000822 0.87668530 0.41429469 0.29000822 0.12331470 0.41429469 0.66347868 0.62847498 0.44344462 0.66347868 0.37152502 0.44344462 0.08640186 0.68326432 0.26622781 0.08640186 0.31673568 0.26622781 0.28387765 0.50000000 0.11800693 0.41818254 0.23336568 0.07141579 0.41818254 0.76663432 0.07141579 0.99583943 0.26018550 0.05773919 0.99583943 0.73981450 0.05773919 0.18675235 0.33214401 0.09974954 0.18675235 0.66785599 0.09974954 0.99125560 0.41407900 0.06693972 0.99125560 0.58592100 0.06693972 0.49070266 0.09031065 0.05906749 0.49070266 0.90968935 0.05906749 0.66505118 0.19561280 0.08352688 0.66505118 0.80438720 0.08352688 0.96391731 0.32968934 0.15281094 0.96391731 0.67031066 0.15281094 0.48941071 0.15303132 0.15570091 0.48941071 0.84696868 0.15570091 0.75998425 0.00000000 0.99610055 0.55231147 0.00000000 0.45419461 0.14540281 0.14772160 0.13162396 0.14540281 0.85227840 0.13162396 0.48476757 0.40685387 0.02313525 0.48476757 0.59314613 0.02313525 0.24530374 0.14107566 0.99664532 0.24530374 0.85892434 0.99664532 0.86777729 0.17212079 0.16556168 0.86777729 0.82787921 0.16556168 0.52982612 0.00000000 0.26341436 0.94161599 0.50000000 0.44018270 0.84606176 0.50000000 0.38397735 0.35528757 0.50000000 0.99536563 0.23899422 0.50000000 0.94525362 0.69071575 0.65605981 0.21526072 0.69071575 0.34394019 0.21526072 0.76586206 0.62799799 0.27324585 0.76586206 0.37200201 0.27324585 0.36630386 0.83738258 0.40757963 0.36630386 0.16261742 0.40757963 0.20704270 0.84264864 0.40777989 0.20704270 0.15735136 0.40777989 0.73580406 0.58414473 0.44108595 0.73580406 0.41585527 0.44108595 0.57341444 0.60529488 0.42760456 0.57341444 0.39470512 0.42760456 0.09500465 0.62228736 0.26042844 0.09500465 0.37771264 0.26042844 0.13856211 0.69586307 0.30330145 0.13856211 0.30413693 0.30330145 0.25390474 0.50000000 0.15982052 0.38556017 0.50000000 0.11624224 0.86486062 0.00000000 0.00276883 0.74293918 0.00000000 0.95460090 0.60577345 0.00000000 0.41826236 0.45481048 0.00000000 0.44239444 0.18170288 0.14065926 0.17351602 0.18170288 0.85934074 0.17351602 0.04257214 0.14930789 0.13562310 0.04257214 0.85069211 0.13562310 0.45798764 0.34870843 0.02889404 0.45798764 0.65129157 0.02889404 0.54217695 0.41605771 0.05789146 0.54217695 0.58394229 0.05789146 0.17919423 0.09263356 0.99700428 0.17919423 0.90736644 0.99700428 0.33852439 0.11773731 0.00461803 0.33852439 0.88226269 0.00461803 0.83402740 0.11563970 0.17510464 0.83402740 0.88436030 0.17510464 0.80443264 0.19018132 0.13332469 0.80443264 0.80981868 0.13332469 0.57049230 0.00000000 0.22420919 0.42833163 0.00000000 0.25866849 position of ions in cartesian coordinates (Angst): 8.13286034 8.02780000 3.73152506 4.54722630 8.02780000 6.46366286 5.44932524 13.33299475 6.33384442 5.44932524 2.72260525 6.33384442 1.46927932 0.00000000 8.18014435 3.02210196 0.00000000 3.28747717 3.13991085 4.75671908 4.48629283 3.13991085 11.29888092 4.48629283 8.88224658 11.91522297 5.26661314 8.88224658 4.14037703 5.26661314 2.02134701 3.48498310 1.47470572 2.02134701 12.57061690 1.47470572 1.34883550 8.02780000 1.33023283 6.04663924 0.00000000 1.41427276 6.54345290 11.83496103 9.29105631 6.54345290 4.22063897 9.29105631 8.44238982 13.18619968 8.13020951 8.44238982 2.86940032 8.13020951 3.80932461 10.88102558 8.15866603 3.80932461 5.17457442 8.15866603 0.28634107 5.34946245 2.17834932 0.28634107 10.70613755 2.17834932 5.00211271 2.74152164 2.16696869 5.00211271 13.31407836 2.16696869 1.48117695 8.02780000 5.36990867 7.64131539 8.02780000 6.88558636 2.30056957 14.11023157 5.74149966 2.30056957 1.94536843 5.74149966 7.06336972 0.00000000 3.54893473 0.54366349 0.00000000 0.58251364 5.55024210 6.30715346 3.56916208 5.55024210 9.74844654 3.56916208 4.66781875 12.00947368 8.77092327 4.66781875 4.04612632 8.77092327 8.39243179 11.70901015 8.47702214 8.39243179 4.34658985 8.47702214 7.08862532 13.68285318 8.61846593 7.08862532 2.37274682 8.61846593 9.54432349 13.88613409 8.75634173 9.54432349 2.16946591 8.75634173 4.12756641 9.62266408 8.87471169 4.12756641 6.43293592 8.87471169 2.39699153 11.27168868 8.27325801 2.39699153 4.78391132 8.27325801 8.47631923 13.33287738 6.63124891 8.47631923 2.72272262 6.63124891 4.24187965 10.77204980 6.73459228 4.24187965 5.28355020 6.73459228 8.11147927 8.02780000 9.83631225 2.43057518 8.02780000 22.69806773 7.23196825 10.87238510 5.69485635 7.23196825 5.18321490 5.69485635 2.78460963 14.07570850 9.52877787 2.78460963 1.97989150 9.52877787 6.37060949 10.09054289 10.19922626 6.37060949 5.96505711 10.19922626 0.82961597 10.97021862 6.12323963 0.82961597 5.08538138 6.12323963 2.72574494 8.02780000 2.71415939 4.01531766 3.74682601 1.64256317 4.01531766 12.30877399 1.64256317 9.56188091 4.17743431 1.32800137 9.56188091 11.87816569 1.32800137 1.79316432 5.33277137 2.29423942 1.79316432 10.72282863 2.29423942 9.51786776 6.64828679 1.53961356 9.51786776 9.40731321 1.53961356 4.71164352 1.44999167 1.35855227 4.71164352 14.60560833 1.35855227 6.38570837 3.14068087 1.92111824 6.38570837 12.91491913 1.92111824 9.25537014 5.29336017 3.51465162 9.25537014 10.76223983 3.51465162 4.69923844 2.45700966 3.58112093 4.69923844 13.59859034 3.58112093 7.29723957 0.00000000 22.91031265 5.30320084 0.00000000 10.44647603 1.39613306 2.37175892 3.02735108 1.39613306 13.68384108 3.02735108 4.65465580 6.53228300 0.53211075 4.65465580 9.52331700 0.53211075 2.35536481 2.26505437 22.92284236 2.35536481 13.79054563 22.92284236 8.33225002 2.76350256 3.80791864 8.33225002 13.29209744 3.80791864 5.08730033 0.00000000 6.05853028 9.04123666 8.02780000 10.12420210 8.12374119 8.02780000 8.83147905 3.41141085 8.02780000 22.89340949 2.29478187 8.02780000 21.74083326 6.63213521 10.53343389 4.95099656 6.63213521 5.52216611 4.95099656 7.35367730 10.08288453 6.28465455 7.35367730 5.97271547 6.28465455 3.51718739 13.44467975 9.37433149 3.51718739 2.61092025 9.37433149 1.98798881 13.52922950 9.37893747 1.98798881 2.52637050 9.37893747 7.06506550 9.37879413 10.14497685 7.06506550 6.67680587 10.14497685 5.50582797 9.71837248 9.83490488 5.50582797 6.33722752 9.83490488 0.91221850 9.99119694 5.98985412 0.91221850 6.06440306 5.98985412 1.33044982 11.17249911 6.97593335 1.33044982 4.88310089 6.97593335 2.43795015 8.02780000 3.67587196 3.70208321 8.02780000 2.67357152 8.30424465 0.00000000 0.06368309 7.13357571 0.00000000 21.95582070 5.81653369 0.00000000 9.62003428 4.36701291 0.00000000 10.17507212 1.74468016 2.25836881 3.99086846 1.74468016 13.79723119 3.99086846 0.40877045 2.39722776 3.11933130 0.40877045 13.65837224 3.11933130 4.39751946 5.59872307 0.66456292 4.39751946 10.45687693 0.66456292 5.20589090 6.68005617 1.33150358 5.20589090 9.37554383 1.33150358 1.72059253 1.48728739 22.93109844 1.72059253 14.56831261 22.93109844 3.25045364 1.89034315 0.10621469 3.25045364 14.16525685 0.10621469 8.00818931 1.85666477 4.02740672 8.00818931 14.19893523 4.02740672 7.72402546 3.05347520 3.06646787 7.72402546 13.00212480 3.06646787 5.47777008 0.00000000 5.15681137 4.11276749 0.00000000 5.94937527 -------------------------------------------------------------------------------------------------------- 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 315517. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 46556. 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 6244 Maximum index for augmentation-charges 1629 (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) : 0.6003102E+04 (-0.2745683E+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 = 82315.82609020 -Hartree energ DENC = -113137.57925663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1774.47708065 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.03899021 eigenvalues EBANDS = -1593.08901568 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6003.10195941 eV energy without entropy = 6003.14094962 energy(sigma->0) = 6003.12145452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5761372E+04 (-0.5593446E+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 = 82315.82609020 -Hartree energ DENC = -113137.57925663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1774.47708065 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7354.50047437 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 241.72949093 eV energy without entropy = 241.72949093 energy(sigma->0) = 241.72949093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9643955E+03 (-0.9609693E+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 = 82315.82609020 -Hartree energ DENC = -113137.57925663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1774.47708065 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8318.89597094 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -722.66600564 eV energy without entropy = -722.66600564 energy(sigma->0) = -722.66600564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2617985E+02 (-0.2609159E+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 = 82315.82609020 -Hartree energ DENC = -113137.57925663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1774.47708065 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8345.07581679 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -748.84585148 eV energy without entropy = -748.84585148 energy(sigma->0) = -748.84585148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1111261E+01 (-0.1110743E+01) number of electron 560.0000014 magnetization augmentation part 42.3846750 magnetization Broyden mixing: rms(total) = 0.12532E+02 rms(broyden)= 0.12532E+02 rms(prec ) = 0.12697E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -113137.57925663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1774.47708065 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8346.18707776 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -749.95711245 eV energy without entropy = -749.95711245 energy(sigma->0) = -749.95711245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8021675E+02 (-0.3623375E+02) number of electron 560.0000013 magnetization augmentation part 34.8419738 magnetization Broyden mixing: rms(total) = 0.74574E+01 rms(broyden)= 0.74573E+01 rms(prec ) = 0.74735E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6460 1.6460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114084.74321901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1835.73608589 PAW double counting = 40998.56394898 -40638.49514017 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7357.77938044 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -669.74035928 eV energy without entropy = -669.74035928 energy(sigma->0) = -669.74035928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7943402E+00 (-0.2137247E+01) number of electron 560.0000013 magnetization augmentation part 34.6210410 magnetization Broyden mixing: rms(total) = 0.12802E+01 rms(broyden)= 0.12802E+01 rms(prec ) = 0.12998E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4121 1.1030 1.7212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114338.99646209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1847.92318857 PAW double counting = 59263.83004444 -58905.03110553 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7113.64902992 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.94601906 eV energy without entropy = -668.94601906 energy(sigma->0) = -668.94601906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2780013E+00 (-0.1206569E+00) number of electron 560.0000013 magnetization augmentation part 34.8133028 magnetization Broyden mixing: rms(total) = 0.39490E+00 rms(broyden)= 0.39490E+00 rms(prec ) = 0.41651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5326 1.0427 1.5957 1.9596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114411.63443908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.84753283 PAW double counting = 62385.18487720 -62027.14379488 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7041.89953934 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.66801779 eV energy without entropy = -668.66801779 energy(sigma->0) = -668.66801779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9960614E-01 (-0.2823103E-01) number of electron 560.0000013 magnetization augmentation part 34.7705676 magnetization Broyden mixing: rms(total) = 0.12146E+00 rms(broyden)= 0.12146E+00 rms(prec ) = 0.14150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5425 2.3019 1.7353 1.0663 1.0663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114506.13296271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1852.83435736 PAW double counting = 63455.26141702 -63098.06055198 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6949.44801683 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.56841166 eV energy without entropy = -668.56841166 energy(sigma->0) = -668.56841166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3511450E-01 (-0.7903658E-02) number of electron 560.0000013 magnetization augmentation part 34.7468191 magnetization Broyden mixing: rms(total) = 0.57235E-01 rms(broyden)= 0.57234E-01 rms(prec ) = 0.74534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5291 2.2837 2.0504 0.9202 1.2692 1.1220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114554.87132021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1853.84290387 PAW double counting = 63721.07047532 -63363.98851838 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6901.56418324 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.53329716 eV energy without entropy = -668.53329716 energy(sigma->0) = -668.53329716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1521606E-01 (-0.2672401E-02) number of electron 560.0000013 magnetization augmentation part 34.7521832 magnetization Broyden mixing: rms(total) = 0.30548E-01 rms(broyden)= 0.30548E-01 rms(prec ) = 0.46012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5570 2.5845 2.1779 1.4536 1.0313 1.0473 1.0473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114584.00211844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.08012536 PAW double counting = 63687.62022974 -63330.45041290 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6872.74325034 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.51808109 eV energy without entropy = -668.51808109 energy(sigma->0) = -668.51808109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9534234E-02 (-0.1090025E-02) number of electron 560.0000013 magnetization augmentation part 34.7493741 magnetization Broyden mixing: rms(total) = 0.15372E-01 rms(broyden)= 0.15371E-01 rms(prec ) = 0.27885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5649 2.5815 2.5815 1.6510 0.9614 1.0883 1.0451 1.0451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114611.90941233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.30579922 PAW double counting = 63674.49958494 -63317.28686670 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6845.09499746 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.50854686 eV energy without entropy = -668.50854686 energy(sigma->0) = -668.50854686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1788587E-02 (-0.6439152E-03) number of electron 560.0000013 magnetization augmentation part 34.7510023 magnetization Broyden mixing: rms(total) = 0.10729E-01 rms(broyden)= 0.10729E-01 rms(prec ) = 0.18594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6822 3.5175 2.4730 1.9614 1.3496 0.9519 1.0701 1.0672 1.0672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114632.46489265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.36601084 PAW double counting = 63657.09435746 -63299.84755909 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6824.63202031 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.50675827 eV energy without entropy = -668.50675827 energy(sigma->0) = -668.50675827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1921976E-02 (-0.5019466E-03) number of electron 560.0000013 magnetization augmentation part 34.7502210 magnetization Broyden mixing: rms(total) = 0.54826E-02 rms(broyden)= 0.54822E-02 rms(prec ) = 0.91335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7381 4.2744 2.5006 2.2330 1.5518 1.0694 1.0694 1.0604 0.9203 0.9631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114655.88627073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.43273990 PAW double counting = 63657.17416051 -63299.93718504 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6801.26947035 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.50868025 eV energy without entropy = -668.50868025 energy(sigma->0) = -668.50868025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2312071E-02 (-0.3455639E-03) number of electron 560.0000013 magnetization augmentation part 34.7509732 magnetization Broyden mixing: rms(total) = 0.70240E-02 rms(broyden)= 0.70238E-02 rms(prec ) = 0.85465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6417 4.5785 2.4676 2.2526 1.5877 1.0738 1.0738 1.0582 1.0079 0.9213 0.3955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114664.62220593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.44213389 PAW double counting = 63653.37068351 -63296.14995599 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6792.52899328 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.51099232 eV energy without entropy = -668.51099232 energy(sigma->0) = -668.51099232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.6406523E-03 (-0.2446668E-04) number of electron 560.0000013 magnetization augmentation part 34.7514956 magnetization Broyden mixing: rms(total) = 0.53250E-02 rms(broyden)= 0.53249E-02 rms(prec ) = 0.67808E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6587 4.6434 2.3577 2.3577 1.8058 1.0868 1.0868 1.1178 0.9522 0.9522 0.9426 0.9426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114666.84176333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.44458786 PAW double counting = 63649.42553990 -63292.21072507 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6790.30661781 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.51163297 eV energy without entropy = -668.51163297 energy(sigma->0) = -668.51163297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1485734E-02 (-0.1667945E-04) number of electron 560.0000013 magnetization augmentation part 34.7512727 magnetization Broyden mixing: rms(total) = 0.23716E-02 rms(broyden)= 0.23715E-02 rms(prec ) = 0.38654E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7138 5.3343 2.4661 2.4661 2.1477 1.3451 1.0816 1.0816 1.1307 0.9539 0.8620 0.8620 0.8346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114670.00169192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.44247912 PAW double counting = 63644.65176198 -63287.45486635 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6787.12814702 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.51311870 eV energy without entropy = -668.51311870 energy(sigma->0) = -668.51311870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1225669E-02 (-0.1041266E-04) number of electron 560.0000013 magnetization augmentation part 34.7514025 magnetization Broyden mixing: rms(total) = 0.18070E-02 rms(broyden)= 0.18070E-02 rms(prec ) = 0.27378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7646 5.9201 2.9183 2.3545 2.2420 1.5550 1.1401 1.1401 0.9231 0.9231 1.0875 1.0299 0.8530 0.8530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114673.13458173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.43538601 PAW double counting = 63641.42968269 -63284.24163644 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6783.98054039 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.51434437 eV energy without entropy = -668.51434437 energy(sigma->0) = -668.51434437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7476308E-03 (-0.6110650E-05) number of electron 560.0000013 magnetization augmentation part 34.7513941 magnetization Broyden mixing: rms(total) = 0.13680E-02 rms(broyden)= 0.13680E-02 rms(prec ) = 0.19867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7771 6.0596 3.2410 2.4331 2.0394 1.5007 1.5007 1.3627 0.9235 0.9235 1.1116 1.0257 1.0257 0.9297 0.8022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114674.80458744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.43441102 PAW double counting = 63642.53332916 -63285.34505796 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6782.31053225 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.51509200 eV energy without entropy = -668.51509200 energy(sigma->0) = -668.51509200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.8056352E-03 (-0.3911533E-05) number of electron 560.0000013 magnetization augmentation part 34.7513626 magnetization Broyden mixing: rms(total) = 0.68817E-03 rms(broyden)= 0.68813E-03 rms(prec ) = 0.11005E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7925 6.2747 3.6689 2.3528 2.3528 1.6063 1.4878 1.4878 0.9296 0.9296 1.0484 1.0484 1.1109 0.9203 0.8346 0.8346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114676.00374121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.43569824 PAW double counting = 63644.53117823 -63287.33839107 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6781.11798730 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.51589764 eV energy without entropy = -668.51589764 energy(sigma->0) = -668.51589764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.4115284E-03 (-0.1455398E-05) number of electron 560.0000013 magnetization augmentation part 34.7513085 magnetization Broyden mixing: rms(total) = 0.51667E-03 rms(broyden)= 0.51667E-03 rms(prec ) = 0.74895E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9064 6.8494 4.7009 2.5685 2.5685 1.7356 1.6034 1.6034 0.9297 0.9297 1.2035 1.0412 1.0412 0.9907 0.9907 0.8956 0.8503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114676.71007928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.43680519 PAW double counting = 63644.47711605 -63287.28233816 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6780.41515845 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.51630917 eV energy without entropy = -668.51630917 energy(sigma->0) = -668.51630917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.3566462E-03 (-0.1556492E-05) number of electron 560.0000013 magnetization augmentation part 34.7512718 magnetization Broyden mixing: rms(total) = 0.33791E-03 rms(broyden)= 0.33788E-03 rms(prec ) = 0.43921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9294 7.2970 5.0961 2.8154 2.5127 1.8963 1.5214 1.5214 1.4146 1.0831 1.0831 0.9064 0.9064 1.1014 0.9495 0.9293 0.9293 0.8365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114677.24460617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.43829791 PAW double counting = 63643.86842036 -63286.67279457 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6779.88332881 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.51666581 eV energy without entropy = -668.51666581 energy(sigma->0) = -668.51666581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1334810E-03 (-0.2693002E-06) number of electron 560.0000013 magnetization augmentation part 34.7512033 magnetization Broyden mixing: rms(total) = 0.21019E-03 rms(broyden)= 0.21019E-03 rms(prec ) = 0.27566E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9740 7.9730 5.3643 3.1193 2.5926 2.0214 1.7021 1.4703 1.4703 1.1061 1.1061 0.9168 0.9168 1.0621 1.0621 0.9839 0.9839 0.8404 0.8404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114677.37051300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.43894004 PAW double counting = 63644.02429680 -63286.82819456 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6779.75867405 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.51679929 eV energy without entropy = -668.51679929 energy(sigma->0) = -668.51679929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.9321630E-04 (-0.2537141E-06) number of electron 560.0000013 magnetization augmentation part 34.7511984 magnetization Broyden mixing: rms(total) = 0.12162E-03 rms(broyden)= 0.12161E-03 rms(prec ) = 0.15807E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0053 8.4822 5.7924 3.3301 2.4363 2.4363 1.8581 1.2934 1.2934 1.1466 1.1466 1.2023 1.2023 0.9155 0.9155 1.0672 0.9349 0.9349 0.8567 0.8567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114677.41160089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.43856443 PAW double counting = 63643.79361846 -63286.59746985 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6779.71735014 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.51689251 eV energy without entropy = -668.51689251 energy(sigma->0) = -668.51689251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.3792368E-04 (-0.4097563E-07) number of electron 560.0000013 magnetization augmentation part 34.7511972 magnetization Broyden mixing: rms(total) = 0.80911E-04 rms(broyden)= 0.80909E-04 rms(prec ) = 0.10335E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0026 8.5670 5.9848 3.5903 2.6766 2.3853 1.8951 1.3981 1.3981 1.3789 1.1569 1.1569 0.9226 0.9226 1.0692 1.0692 1.0169 0.9097 0.9097 0.8224 0.8224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114677.42433815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.43839223 PAW double counting = 63643.75643524 -63286.56083849 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6779.70392674 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.51693043 eV energy without entropy = -668.51693043 energy(sigma->0) = -668.51693043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1885479E-04 ( 0.2019355E-07) number of electron 560.0000013 magnetization augmentation part 34.7511817 magnetization Broyden mixing: rms(total) = 0.66582E-04 rms(broyden)= 0.66581E-04 rms(prec ) = 0.78615E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0055 8.8168 6.1182 3.7536 2.6000 2.6000 1.9250 1.7395 1.3656 1.3656 1.1353 1.1353 1.1834 1.1834 0.9175 0.9175 1.0454 0.9570 0.9161 0.8569 0.8569 0.7267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114677.42620526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.43824968 PAW double counting = 63643.72698919 -63286.53149025 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6779.70183813 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.51694929 eV energy without entropy = -668.51694929 energy(sigma->0) = -668.51694929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.9173295E-05 ( 0.5020369E-07) number of electron 560.0000013 magnetization augmentation part 34.7511817 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 82315.82609020 -Hartree energ DENC = -114677.42564282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.43814733 PAW double counting = 63643.77451599 -63286.57893161 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6779.70239283 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.51695846 eV energy without entropy = -668.51695846 energy(sigma->0) = -668.51695846 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8586 2 -38.4046 3 -38.8197 4 -38.8197 5 -37.9306 6 -39.4077 7 -38.5939 8 -38.5939 9 -43.2024 10 -43.2024 11 -43.6179 12 -43.6179 13 -43.7965 14 -43.8731 15 -43.3502 16 -43.3502 17 -98.1122 18 -98.1122 19 -97.8132 20 -97.8132 21 -99.0728 22 -99.0728 23 -98.7137 24 -98.7137 25 -97.1627 26 -96.8865 27 -96.6869 28 -96.6869 29 -98.1161 30 -97.4500 31 -96.4947 32 -96.4947 33 -77.8395 34 -77.8395 35 -77.7133 36 -77.7133 37 -77.7596 38 -77.7596 39 -77.5090 40 -77.5090 41 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2.00000 137 -9.7778 2.00000 138 -9.7386 2.00000 139 -9.7151 2.00000 140 -9.7120 2.00000 141 -9.6885 2.00000 142 -9.5637 2.00000 143 -9.5241 2.00000 144 -9.4292 2.00000 145 -9.4198 2.00000 146 -9.3535 2.00000 147 -9.1970 2.00000 148 -9.1867 2.00000 149 -9.1157 2.00000 150 -9.0824 2.00000 151 -9.0612 2.00000 152 -9.0201 2.00000 153 -8.9690 2.00000 154 -8.8775 2.00000 155 -8.8572 2.00000 156 -8.8560 2.00000 157 -8.8267 2.00000 158 -8.7286 2.00000 159 -8.6823 2.00000 160 -8.5006 2.00000 161 -8.4647 2.00000 162 -8.4213 2.00000 163 -8.1358 2.00000 164 -8.0212 2.00000 165 -7.9855 2.00000 166 -7.7220 2.00000 167 -7.6017 2.00000 168 -7.6011 2.00000 169 -7.5329 2.00000 170 -7.4838 2.00000 171 -7.4410 2.00000 172 -7.3559 2.00000 173 -7.2812 2.00000 174 -7.2540 2.00000 175 -7.1997 2.00000 176 -7.1926 2.00000 177 -7.1333 2.00000 178 -7.1044 2.00000 179 -7.0975 2.00000 180 -7.0791 2.00000 181 -7.0361 2.00000 182 -6.9881 2.00000 183 -6.9803 2.00000 184 -6.8920 2.00000 185 -6.8250 2.00000 186 -6.7622 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6.68006 1.33150 0.012773 0.010575 -0.004000 5.20589 9.37554 1.33150 0.012773 -0.010575 -0.004000 1.72059 1.48729 22.93110 -0.001556 -0.000920 0.001683 1.72059 14.56831 22.93110 -0.001556 0.000920 0.001683 3.25045 1.89034 0.10621 -0.010909 -0.000493 -0.003942 3.25045 14.16526 0.10621 -0.010909 0.000493 -0.003942 8.00819 1.85666 4.02741 -0.006162 0.001037 -0.003233 8.00819 14.19894 4.02741 -0.006162 -0.001037 -0.003233 7.72403 3.05348 3.06647 0.000868 -0.000039 -0.000366 7.72403 13.00212 3.06647 0.000868 0.000039 -0.000366 5.47777 0.00000 5.15681 -0.017947 0.000000 0.006490 4.11277 0.00000 5.94938 0.005892 0.000000 -0.009088 ----------------------------------------------------------------------------------- total drift: 0.049604 0.000000 0.022019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6021952602 eV energy without entropy= -677.6021952602 energy(sigma->0) = -677.60219526 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4548439E-03 (-0.7723153E-01) number of electron 560.0000013 magnetization augmentation part 34.7519568 magnetization free energy = -0.668516494446E+03 energy without entropy= -0.668516494446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1495590E-02 (-0.2040443E-02) number of electron 560.0000013 magnetization augmentation part 34.7511142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0281 1.0281 free energy = -0.668517990035E+03 energy without entropy= -0.668517990035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2411420E-03 (-0.7052808E-04) number of electron 560.0000013 magnetization augmentation part 34.7513878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4515 1.0497 1.8534 free energy = -0.668517748893E+03 energy without entropy= -0.668517748893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6435241E-04 (-0.4631493E-04) number of electron 560.0000013 magnetization augmentation part 34.7514311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3646 2.2176 0.9381 0.9381 free energy = -0.668517684541E+03 energy without entropy= -0.668517684541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6673152E-05 (-0.8422559E-05) number of electron 560.0000013 magnetization augmentation part 34.7514311 magnetization free energy = -0.668517677868E+03 energy without entropy= -0.668517677868E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8596 2 -38.4021 3 -38.8162 4 -38.8162 5 -37.9279 6 -39.4098 7 -38.5922 8 -38.5922 9 -43.2048 10 -43.2048 11 -43.6165 12 -43.6165 13 -43.7910 14 -43.8919 15 -43.3448 16 -43.3448 17 -98.1071 18 -98.1071 19 -97.8044 20 -97.8044 21 -99.0797 22 -99.0797 23 -98.7196 24 -98.7196 25 -97.1639 26 -96.8856 27 -96.6810 28 -96.6810 29 -98.1176 30 -97.4476 31 -96.4944 32 -96.4944 33 -77.8405 34 -77.8405 35 -77.7072 36 -77.7072 37 -77.7512 38 -77.7512 39 -77.5082 40 -77.5082 41 -77.2869 42 -77.2869 43 -77.2982 44 -77.2982 45 -77.9427 46 -77.9427 47 -77.3646 48 -77.3646 49 -78.9633 50 -79.8421 51 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-3.1601 XC(G=0): -4.2223 alpha+bet : -3.3226 Fermi energy: -3.1600731087 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1346 2.00000 2 -31.5828 2.00000 3 -31.5433 2.00000 4 -31.5425 2.00000 5 -31.3487 2.00000 6 -31.3486 2.00000 7 -31.1273 2.00000 8 -30.6548 2.00000 9 -27.5445 2.00000 10 -27.5351 2.00000 11 -27.0695 2.00000 12 -27.0624 2.00000 13 -26.4968 2.00000 14 -26.4967 2.00000 15 -26.1773 2.00000 16 -26.1771 2.00000 17 -24.4682 2.00000 18 -24.3985 2.00000 19 -24.1593 2.00000 20 -24.1552 2.00000 21 -24.0604 2.00000 22 -24.0474 2.00000 23 -23.7317 2.00000 24 -23.7312 2.00000 25 -23.6544 2.00000 26 -23.5843 2.00000 27 -23.5129 2.00000 28 -23.4987 2.00000 29 -23.4253 2.00000 30 -23.3768 2.00000 31 -23.3235 2.00000 32 -23.3126 2.00000 33 -23.2793 2.00000 34 -23.2643 2.00000 35 -23.2623 2.00000 36 -23.1583 2.00000 37 -23.0473 2.00000 38 -23.0468 2.00000 39 -23.0338 2.00000 40 -22.9869 2.00000 41 -22.9864 2.00000 42 -22.8836 2.00000 43 -22.8421 2.00000 44 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0.178E-12 -.597E-12 0.140E+02 0.000E+00 -.613E+02 0.379E-01 0.243E-11 -.222E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13284 8.02780 3.73180 -0.001830 0.000000 0.007231 4.54740 8.02780 6.46352 0.001408 0.000000 0.002782 5.44972 13.33310 6.33370 0.006761 0.001382 -0.002152 5.44972 2.72250 6.33370 0.006761 -0.001382 -0.002152 1.46951 0.00000 8.18004 0.002701 0.000000 -0.003578 3.02235 0.00000 3.28681 0.002930 0.000000 -0.007498 3.13976 4.75639 4.48555 -0.000646 -0.006780 -0.012141 3.13976 11.29921 4.48555 -0.000646 0.006780 -0.012141 8.88256 11.91481 5.26633 0.002952 -0.002241 0.006341 8.88256 4.14079 5.26633 0.002952 0.002241 0.006341 2.02095 3.48426 1.47494 -0.000487 -0.010074 -0.000147 2.02095 12.57134 1.47494 -0.000487 0.010074 -0.000147 1.34719 8.02780 1.33108 -0.001708 0.000000 -0.004914 6.04545 0.00000 1.41381 0.002727 0.000000 -0.005433 6.54342 11.83428 9.29131 0.014073 0.004413 -0.001561 6.54342 4.22132 9.29131 0.014073 -0.004413 -0.001561 8.44250 13.18649 8.12975 -0.035888 -0.015405 -0.000997 8.44250 2.86911 8.12975 -0.035888 0.015405 -0.000997 3.80935 10.88240 8.15904 0.014458 -0.041547 0.028129 3.80935 5.17320 8.15904 0.014458 0.041547 0.028129 0.28540 5.34979 2.17865 -0.008950 0.022009 -0.029901 0.28540 10.70581 2.17865 -0.008950 -0.022009 -0.029901 5.00281 2.74050 2.16582 -0.062872 0.069310 0.121454 5.00281 13.31510 2.16582 -0.062872 -0.069310 0.121454 1.48142 8.02780 5.37011 0.002917 0.000000 0.003408 7.64103 8.02780 6.88573 -0.001789 0.000000 0.007399 2.30037 14.11053 5.74156 -0.002077 0.007106 0.004729 2.30037 1.94507 5.74156 -0.002077 -0.007106 0.004729 7.06330 0.00000 3.54932 -0.002655 0.000000 -0.001827 0.54373 0.00000 0.58257 0.014429 0.000000 0.004934 5.55040 6.30710 3.56930 0.004077 -0.000491 0.003193 5.55040 9.74850 3.56930 0.004077 0.000491 0.003193 4.66879 12.00936 8.77152 0.001884 0.020017 0.009075 4.66879 4.04624 8.77152 0.001884 -0.020017 0.009075 8.39291 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0.015964 0.000000 0.034021 5.81669 0.00000 9.62008 0.013927 0.000000 -0.019149 4.36651 0.00000 10.17526 0.047153 0.000000 0.018589 1.74522 2.25848 3.99017 0.020475 -0.001688 0.021735 1.74522 13.79712 3.99017 0.020475 0.001688 0.021735 0.40820 2.39730 3.11885 0.051632 -0.000856 -0.008278 0.40820 13.65830 3.11885 0.051632 0.000856 -0.008278 4.39761 5.59850 0.66404 0.003799 -0.013301 -0.002371 4.39761 10.45710 0.66404 0.003799 0.013301 -0.002371 5.20651 6.68057 1.33131 0.007432 0.001640 -0.007245 5.20651 9.37503 1.33131 0.007432 -0.001640 -0.007245 1.72052 1.48724 22.93118 -0.004580 -0.012329 0.000654 1.72052 14.56836 22.93118 -0.004580 0.012329 0.000654 3.24993 1.89032 0.10602 0.023345 -0.017232 -0.000598 3.24993 14.16528 0.10602 0.023345 0.017232 -0.000598 8.00789 1.85671 4.02725 0.000442 0.014758 -0.004445 8.00789 14.19889 4.02725 0.000442 -0.014758 -0.004445 7.72407 3.05347 3.06645 0.000740 0.003109 -0.001949 7.72407 13.00213 3.06645 0.000740 -0.003109 -0.001949 5.47690 0.00000 5.15712 0.008177 0.000000 -0.039012 4.11305 0.00000 5.94894 0.028292 0.000000 0.000079 ----------------------------------------------------------------------------------- total drift: 0.035818 0.000000 0.025935 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6027312884 eV energy without entropy= -677.6027312884 energy(sigma->0) = -677.60273129 d Force = 0.5505421E-03[-0.253E-02, 0.364E-02] d Energy = 0.5360282E-03 0.145E-04 d Force = 0.2233355E+01[ 0.223E+01, 0.224E+01] d Ewald = 0.2233357E+01-0.258E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.000536 1 .order -0.000551 -0.003636 0.002535 (g-gl).g = 0.364E-02 g.g = 0.364E-02 gl.gl = 0.000E+00 g(Force) = 0.364E-02 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.58922 (harmonic = 0.58922) maximal distance =0.00151156 next E = -677.603266 (d E = -0.00107) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2562615E-03 (-0.1304046E-01) number of electron 560.0000013 magnetization augmentation part 34.7511497 magnetization free energy = -0.668517940802E+03 energy without entropy= -0.668517940802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2396609E-03 (-0.3370630E-03) number of electron 560.0000013 magnetization augmentation part 34.7515529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0133 1.0133 free energy = -0.668518180463E+03 energy without entropy= -0.668518180463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3881157E-04 (-0.1250625E-04) number of electron 560.0000013 magnetization augmentation part 34.7513623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4343 1.0728 1.7958 free energy = -0.668518141652E+03 energy without entropy= -0.668518141652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6903181E-05 (-0.7732947E-05) number of electron 560.0000013 magnetization augmentation part 34.7513623 magnetization free energy = -0.668518134749E+03 energy without entropy= -0.668518134749E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8597 2 -38.4020 3 -38.8163 4 -38.8163 5 -37.9279 6 -39.4098 7 -38.5923 8 -38.5923 9 -43.2041 10 -43.2041 11 -43.6180 12 -43.6180 13 -43.7933 14 -43.8879 15 -43.3452 16 -43.3452 17 -98.1084 18 -98.1084 19 -97.8079 20 -97.8079 21 -99.0770 22 -99.0770 23 -98.7179 24 -98.7179 25 -97.1630 26 -96.8857 27 -96.6831 28 -96.6831 29 -98.1181 30 -97.4511 31 -96.4943 32 -96.4943 33 -77.8404 34 -77.8404 35 -77.7081 36 -77.7081 37 -77.7536 38 -77.7536 39 -77.5067 40 -77.5067 41 -77.2921 42 -77.2921 43 -77.2986 44 -77.2986 45 -77.9433 46 -77.9433 47 -77.3644 48 -77.3644 49 -78.9616 50 -79.8422 51 -78.7563 52 -78.7563 53 -77.0170 54 -77.0170 55 -78.6095 56 -78.6095 57 -78.7366 58 -78.7366 59 -78.9950 60 -78.5297 61 -78.5297 62 -78.4837 63 -78.4837 64 -78.6063 65 -78.6063 66 -78.8189 67 -78.8189 68 -78.6659 69 -78.6659 70 -78.1264 71 -78.1264 72 -78.7500 73 -78.7500 74 -78.1105 75 -78.1105 76 -79.9383 77 -76.8149 78 -79.2336 79 -79.2336 80 -77.7000 81 -77.7000 82 -79.4173 83 -79.4173 84 -79.5036 85 -79.5036 86 -78.5673 87 -42.8779 88 -41.8510 89 -42.5169 90 -43.8894 91 -41.6329 92 -41.6329 93 -42.1606 94 -42.1606 95 -40.8335 96 -40.8335 97 -40.8903 98 -40.8903 99 -41.8665 100 -41.8665 101 -41.5866 102 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-0.003251 -0.007602 0.000912 1.72055 14.56834 22.93115 -0.003251 0.007602 0.000912 3.25014 1.89033 0.10610 0.009127 -0.010261 -0.002144 3.25014 14.16527 0.10610 0.009127 0.010261 -0.002144 8.00801 1.85669 4.02731 -0.002251 0.009300 -0.003787 8.00801 14.19891 4.02731 -0.002251 -0.009300 -0.003787 7.72405 3.05347 3.06646 0.000933 0.001791 -0.001036 7.72405 13.00213 3.06646 0.000933 -0.001791 -0.001036 5.47726 0.00000 5.15700 -0.003146 0.000000 -0.019648 4.11293 0.00000 5.94912 0.019063 0.000000 -0.003713 ----------------------------------------------------------------------------------- total drift: 0.048239 0.000000 0.032865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6032637755 eV energy without entropy= -677.6032637755 energy(sigma->0) = -677.60326378 d Force = 0.4979787E-03[-0.453E-04, 0.104E-02] d Energy = 0.5324871E-03-0.345E-04 d Force =-0.9155307E+00[-0.917E+00,-0.914E+00] d Ewald =-0.9155326E+00 0.184E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4302265E-03 (-0.2662239E-01) number of electron 560.0000013 magnetization augmentation part 34.7532163 magnetization free energy = -0.668518571878E+03 energy without entropy= -0.668518571878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4847370E-03 (-0.6423672E-03) number of electron 560.0000013 magnetization augmentation part 34.7528721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9980 0.9980 free energy = -0.668519056615E+03 energy without entropy= -0.668519056615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5426405E-04 (-0.2191838E-04) number of electron 560.0000013 magnetization augmentation part 34.7527598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 1.0511 1.5982 free energy = -0.668519002351E+03 energy without entropy= -0.668519002351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1538075E-04 (-0.1130124E-04) number of electron 560.0000013 magnetization augmentation part 34.7528693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 2.0136 0.9184 0.9184 free energy = -0.668518986971E+03 energy without entropy= -0.668518986971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 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-.141E+02 0.899E-10 0.615E+02 0.441E-12 0.966E-13 0.391E-11 0.142E+02 0.000E+00 -.615E+02 -.210E-01 -.475E-11 0.824E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13281 8.02780 3.73197 -0.001449 0.000000 0.008232 4.54746 8.02780 6.46353 0.000682 0.000000 0.000454 5.44991 13.33315 6.33364 0.006358 0.000740 -0.001536 5.44991 2.72245 6.33364 0.006358 -0.000740 -0.001536 1.46960 0.00000 8.17996 0.000975 0.000000 -0.003092 3.02245 0.00000 3.28654 0.002437 0.000000 -0.010314 3.13971 4.75622 4.48520 -0.002488 -0.004031 -0.010469 3.13971 11.29938 4.48520 -0.002488 0.004031 -0.010469 8.88268 11.91468 5.26637 0.002255 0.000254 0.003895 8.88268 4.14092 5.26637 0.002255 -0.000254 0.003895 2.02084 3.48396 1.47500 -0.001448 -0.007236 -0.003944 2.02084 12.57164 1.47500 -0.001448 0.007236 -0.003944 1.34676 8.02780 1.33123 0.008515 0.000000 -0.010285 6.04519 0.00000 1.41364 0.002495 0.000000 -0.006440 6.54359 11.83417 9.29135 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-0.003710 -0.004936 5.47679 0.00000 5.15667 -0.001499 0.000000 -0.004350 4.11352 0.00000 5.94883 -0.002459 0.000000 0.000159 ----------------------------------------------------------------------------------- total drift: 0.033844 0.000000 0.028499 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6042382218 eV energy without entropy= -677.6042382218 energy(sigma->0) = -677.60423822 d Force = 0.1019689E-02[ 0.277E-03, 0.176E-02] d Energy = 0.9744463E-03 0.452E-04 d Force = 0.2387022E+01[ 0.239E+01, 0.239E+01] d Ewald = 0.2387023E+01-0.125E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000974 1 .order -0.001020 -0.001762 -0.000277 (g-gl).g = 0.334E-02 g.g = 0.345E-02 gl.gl = 0.364E-02 g(Force) = 0.345E-02 g(Stress)= 0.000E+00 ortho = 0.110E-03 gamma = 0.91981 trial = 0.49560 opt step = 0.61511 (harmonic = 0.58800) maximal distance =0.00170144 next E = -677.604271 (d E = -0.00101) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3455338E-04 (-0.1547196E-02) number of electron 560.0000013 magnetization augmentation part 34.7532563 magnetization free energy = -0.668518952417E+03 energy without entropy= -0.668518952417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2998071E-04 (-0.3907528E-04) number of electron 560.0000013 magnetization augmentation part 34.7531478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0285 1.0285 free energy = -0.668518982398E+03 energy without entropy= -0.668518982398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3637157E-05 (-0.1026889E-05) number of electron 560.0000013 magnetization augmentation part 34.7531478 magnetization free energy = -0.668518978761E+03 energy without entropy= -0.668518978761E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8606 2 -38.4049 3 -38.8182 4 -38.8182 5 -37.9268 6 -39.4126 7 -38.5949 8 -38.5949 9 -43.2033 10 -43.2033 11 -43.6172 12 -43.6172 13 -43.7945 14 -43.8819 15 -43.3475 16 -43.3475 17 -98.1072 18 -98.1072 19 -97.8088 20 -97.8088 21 -99.0803 22 -99.0803 23 -98.7182 24 -98.7182 25 -97.1607 26 -96.8875 27 -96.6838 28 -96.6838 29 -98.1150 30 -97.4506 31 -96.4948 32 -96.4948 33 -77.8437 34 -77.8437 35 -77.7105 36 -77.7105 37 -77.7564 38 -77.7564 39 -77.5004 40 -77.5004 41 -77.3009 42 -77.3009 43 -77.2960 44 -77.2960 45 -77.9417 46 -77.9417 47 -77.3634 48 -77.3634 49 -78.9616 50 -79.8360 51 -78.7565 52 -78.7565 53 -77.0189 54 -77.0189 55 -78.6121 56 -78.6121 57 -78.7343 58 -78.7343 59 -78.9966 60 -78.5328 61 -78.5328 62 -78.4834 63 -78.4834 64 -78.6056 65 -78.6056 66 -78.8256 67 -78.8256 68 -78.6585 69 -78.6585 70 -78.1158 71 -78.1158 72 -78.7507 73 -78.7507 74 -78.1258 75 -78.1258 76 -79.9349 77 -76.8152 78 -79.2365 79 -79.2365 80 -77.6999 81 -77.6999 82 -79.4157 83 -79.4157 84 -79.5007 85 -79.5007 86 -78.5691 87 -42.8782 88 -41.8510 89 -42.5013 90 -43.9003 91 -41.6341 92 -41.6341 93 -42.1586 94 -42.1586 95 -40.8376 96 -40.8376 97 -40.8971 98 -40.8971 99 -41.8750 100 -41.8750 101 -41.5831 102 -41.5831 103 -42.1414 104 -42.1414 105 -41.5108 106 -41.5108 107 -42.0687 108 -42.6122 109 -42.4948 110 -44.0106 111 -40.9030 112 -40.7736 113 -41.9366 114 -41.9366 115 -42.6882 116 -42.6882 117 -41.6362 118 -41.6362 119 -41.4482 120 -41.4482 121 -42.4406 122 -42.4406 123 -42.9837 124 -42.9837 125 -42.8685 126 -42.8685 127 -42.4107 128 -42.4107 129 -42.4313 130 -42.3756 E-fermi : -3.1726 XC(G=0): -4.2218 alpha+bet : -3.3226 Fermi energy: -3.1725667605 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.0650 2.00000 53 -22.0645 2.00000 54 -22.0296 2.00000 55 -22.0270 2.00000 56 -21.9927 2.00000 57 -21.9919 2.00000 58 -21.9314 2.00000 59 -21.9237 2.00000 60 -21.6890 2.00000 61 -21.6819 2.00000 62 -21.4911 2.00000 63 -17.7614 2.00000 64 -17.1098 2.00000 65 -16.7926 2.00000 66 -16.5208 2.00000 67 -16.4353 2.00000 68 -16.3630 2.00000 69 -16.2842 2.00000 70 -16.1196 2.00000 71 -15.6750 2.00000 72 -15.6122 2.00000 73 -15.5915 2.00000 74 -15.1198 2.00000 75 -15.1156 2.00000 76 -15.0996 2.00000 77 -15.0898 2.00000 78 -15.0812 2.00000 79 -15.0803 2.00000 80 -15.0587 2.00000 81 -15.0377 2.00000 82 -15.0248 2.00000 83 -14.9498 2.00000 84 -14.9485 2.00000 85 -14.8774 2.00000 86 -14.8746 2.00000 87 -14.7850 2.00000 88 -14.7831 2.00000 89 -14.6457 2.00000 90 -14.6284 2.00000 91 -14.6142 2.00000 92 -14.2152 2.00000 93 -14.1689 2.00000 94 -14.1554 2.00000 95 -13.2810 2.00000 96 -13.0675 2.00000 97 -13.0055 2.00000 98 -12.8085 2.00000 99 -12.4278 2.00000 100 -12.4138 2.00000 101 -12.2181 2.00000 102 -12.2005 2.00000 103 -12.0794 2.00000 104 -12.0363 2.00000 105 -11.8598 2.00000 106 -11.7470 2.00000 107 -11.7036 2.00000 108 -11.6694 2.00000 109 -11.6162 2.00000 110 -11.6011 2.00000 111 -11.5765 2.00000 112 -11.4737 2.00000 113 -11.2438 2.00000 114 -11.1954 2.00000 115 -11.1299 2.00000 116 -11.0918 2.00000 117 -11.0583 2.00000 118 -11.0042 2.00000 119 -11.0023 2.00000 120 -10.9419 2.00000 121 -10.8264 2.00000 122 -10.7412 2.00000 123 -10.5709 2.00000 124 -10.5634 2.00000 125 -10.4591 2.00000 126 -10.4163 2.00000 127 -10.3002 2.00000 128 -10.2113 2.00000 129 -10.0542 2.00000 130 -10.0438 2.00000 131 -9.9673 2.00000 132 -9.9311 2.00000 133 -9.8849 2.00000 134 -9.8644 2.00000 135 -9.8162 2.00000 136 -9.7826 2.00000 137 -9.7761 2.00000 138 -9.7414 2.00000 139 -9.7094 2.00000 140 -9.7057 2.00000 141 -9.6827 2.00000 142 -9.5606 2.00000 143 -9.5215 2.00000 144 -9.4309 2.00000 145 -9.4219 2.00000 146 -9.3502 2.00000 147 -9.1937 2.00000 148 -9.1849 2.00000 149 -9.1126 2.00000 150 -9.0843 2.00000 151 -9.0570 2.00000 152 -9.0215 2.00000 153 -8.9711 2.00000 154 -8.8762 2.00000 155 -8.8540 2.00000 156 -8.8531 2.00000 157 -8.8259 2.00000 158 -8.7260 2.00000 159 -8.6797 2.00000 160 -8.4997 2.00000 161 -8.4593 2.00000 162 -8.4166 2.00000 163 -8.1323 2.00000 164 -8.0262 2.00000 165 -7.9916 2.00000 166 -7.7272 2.00000 167 -7.6080 2.00000 168 -7.6066 2.00000 169 -7.5343 2.00000 170 -7.4890 2.00000 171 -7.4459 2.00000 172 -7.3603 2.00000 173 -7.2815 2.00000 174 -7.2520 2.00000 175 -7.1966 2.00000 176 -7.1959 2.00000 177 -7.1306 2.00000 178 -7.1051 2.00000 179 -7.1000 2.00000 180 -7.0826 2.00000 181 -7.0383 2.00000 182 -6.9906 2.00000 183 -6.9819 2.00000 184 -6.8929 2.00000 185 -6.8265 2.00000 186 -6.7640 2.00000 187 -6.7570 2.00000 188 -6.7428 2.00000 189 -6.7356 2.00000 190 -6.6635 2.00000 191 -6.6399 2.00000 192 -6.5671 2.00000 193 -6.4958 2.00000 194 -6.4929 2.00000 195 -6.4822 2.00000 196 -6.4666 2.00000 197 -6.4509 2.00000 198 -6.4003 2.00000 199 -6.3936 2.00000 200 -6.3831 2.00000 201 -6.3004 2.00000 202 -6.2908 2.00000 203 -6.2810 2.00000 204 -6.2768 2.00000 205 -6.2223 2.00000 206 -6.1870 2.00000 207 -6.1215 2.00000 208 -6.0703 2.00000 209 -6.0581 2.00000 210 -6.0576 2.00000 211 -6.0144 2.00000 212 -5.9893 2.00000 213 -5.9561 2.00000 214 -5.9506 2.00000 215 -5.8475 2.00000 216 -5.8118 2.00000 217 -5.7906 2.00000 218 -5.7522 2.00000 219 -5.7366 2.00000 220 -5.6793 2.00000 221 -5.6785 2.00000 222 -5.6737 2.00000 223 -5.6115 2.00000 224 -5.5745 2.00000 225 -5.5489 2.00000 226 -5.5150 2.00000 227 -5.4951 2.00000 228 -5.4361 2.00000 229 -5.3779 2.00000 230 -5.3593 2.00000 231 -5.3417 2.00000 232 -5.3289 2.00000 233 -5.2648 2.00000 234 -5.1672 2.00000 235 -5.1628 2.00000 236 -5.1328 2.00000 237 -5.1089 2.00000 238 -5.0741 2.00000 239 -5.0376 2.00000 240 -5.0368 2.00000 241 -5.0269 2.00000 242 -4.9919 2.00000 243 -4.9002 2.00000 244 -4.8913 2.00000 245 -4.8272 2.00000 246 -4.8073 2.00000 247 -4.7741 2.00000 248 -4.7590 2.00000 249 -4.7328 2.00000 250 -4.7200 2.00000 251 -4.7105 2.00000 252 -4.6583 2.00000 253 -4.6226 2.00000 254 -4.6048 2.00000 255 -4.5771 2.00000 256 -4.4575 2.00000 257 -4.4469 2.00000 258 -4.4396 2.00000 259 -4.3704 2.00000 260 -4.3188 2.00000 261 -4.3052 2.00000 262 -4.2802 2.00000 263 -4.2540 2.00000 264 -4.2127 2.00000 265 -4.2049 2.00000 266 -4.1638 2.00000 267 -4.1581 2.00000 268 -4.1173 2.00000 269 -4.1163 2.00000 270 -4.0915 2.00000 271 -4.0838 2.00000 272 -4.0405 2.00000 273 -4.0232 2.00000 274 -3.9922 2.00000 275 -3.8075 2.00000 276 -3.8023 2.00000 277 -3.6865 2.00000 278 -3.6617 2.00000 279 -3.6150 2.00000 280 -3.4827 2.00000 281 0.4544 0.00000 282 0.9938 0.00000 283 1.1489 0.00000 284 1.5391 0.00000 285 1.5718 0.00000 286 1.7681 0.00000 287 1.9537 0.00000 288 2.0853 0.00000 289 2.2486 0.00000 290 2.3998 0.00000 291 2.4006 0.00000 292 2.5756 0.00000 293 2.6896 0.00000 294 2.7551 0.00000 295 2.8558 0.00000 296 2.9627 0.00000 297 3.0155 0.00000 298 3.0799 0.00000 299 3.1210 0.00000 300 3.1412 0.00000 301 3.1440 0.00000 302 3.1603 0.00000 303 3.1767 0.00000 304 3.2611 0.00000 305 3.3139 0.00000 306 3.3398 0.00000 307 3.4046 0.00000 308 3.4426 0.00000 309 3.4515 0.00000 310 3.5228 0.00000 311 3.5547 0.00000 312 3.5592 0.00000 313 3.6150 0.00000 314 3.6502 0.00000 315 3.6742 0.00000 316 3.7176 0.00000 317 3.7251 0.00000 318 3.7408 0.00000 319 3.7957 0.00000 320 3.8103 0.00000 321 3.8854 0.00000 322 3.8874 0.00000 323 3.9303 0.00000 324 3.9417 0.00000 325 3.9739 0.00000 326 4.0509 0.00000 327 4.0546 0.00000 328 4.0742 0.00000 329 4.0910 0.00000 330 4.1118 0.00000 331 4.1329 0.00000 332 4.1451 0.00000 333 4.1834 0.00000 334 4.2117 0.00000 335 4.2856 0.00000 336 4.2865 0.00000 337 4.3089 0.00000 338 4.3161 0.00000 339 4.3328 0.00000 340 4.3450 0.00000 341 4.3668 0.00000 342 4.4050 0.00000 343 4.4437 0.00000 344 4.4655 0.00000 345 4.4734 0.00000 346 4.4877 0.00000 347 4.5331 0.00000 348 4.5968 0.00000 349 4.5972 0.00000 350 4.6397 0.00000 351 4.6584 0.00000 352 4.6920 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1373 2.00000 2 -31.5837 2.00000 3 -31.5452 2.00000 4 -31.5445 2.00000 5 -31.3513 2.00000 6 -31.3512 2.00000 7 -31.1300 2.00000 8 -30.6537 2.00000 9 -27.5460 2.00000 10 -27.5366 2.00000 11 -27.0715 2.00000 12 -27.0645 2.00000 13 -26.4956 2.00000 14 -26.4954 2.00000 15 -26.1807 2.00000 16 -26.1805 2.00000 17 -24.4628 2.00000 18 -24.3932 2.00000 19 -24.1642 2.00000 20 -24.1601 2.00000 21 -24.0506 2.00000 22 -24.0378 2.00000 23 -23.7314 2.00000 24 -23.7302 2.00000 25 -23.6572 2.00000 26 -23.5905 2.00000 27 -23.5176 2.00000 28 -23.5000 2.00000 29 -23.4268 2.00000 30 -23.3810 2.00000 31 -23.3221 2.00000 32 -23.3116 2.00000 33 -23.2811 2.00000 34 -23.2616 2.00000 35 -23.2598 2.00000 36 -23.1622 2.00000 37 -23.0435 2.00000 38 -23.0421 2.00000 39 -23.0373 2.00000 40 -22.9887 2.00000 41 -22.9880 2.00000 42 -22.8653 2.00000 43 -22.8611 2.00000 44 -22.8478 2.00000 45 -22.7772 2.00000 46 -22.5170 2.00000 47 -22.5155 2.00000 48 -22.4307 2.00000 49 -22.3950 2.00000 50 -22.3942 2.00000 51 -22.3621 2.00000 52 -22.0641 2.00000 53 -22.0635 2.00000 54 -22.0296 2.00000 55 -22.0271 2.00000 56 -21.9917 2.00000 57 -21.9907 2.00000 58 -21.9313 2.00000 59 -21.9236 2.00000 60 -21.6901 2.00000 61 -21.6835 2.00000 62 -21.4914 2.00000 63 -17.7615 2.00000 64 -17.1098 2.00000 65 -16.7982 2.00000 66 -16.5127 2.00000 67 -16.4349 2.00000 68 -16.3630 2.00000 69 -16.2847 2.00000 70 -16.1195 2.00000 71 -15.6750 2.00000 72 -15.6120 2.00000 73 -15.5915 2.00000 74 -15.1200 2.00000 75 -15.1145 2.00000 76 -15.0971 2.00000 77 -15.0907 2.00000 78 -15.0849 2.00000 79 -15.0796 2.00000 80 -15.0584 2.00000 81 -15.0426 2.00000 82 -15.0245 2.00000 83 -14.9522 2.00000 84 -14.9438 2.00000 85 -14.8784 2.00000 86 -14.8743 2.00000 87 -14.7862 2.00000 88 -14.7800 2.00000 89 -14.6466 2.00000 90 -14.6284 2.00000 91 -14.6146 2.00000 92 -14.2147 2.00000 93 -14.1689 2.00000 94 -14.1562 2.00000 95 -13.2640 2.00000 96 -13.0398 2.00000 97 -13.0248 2.00000 98 -12.8409 2.00000 99 -12.4290 2.00000 100 -12.4138 2.00000 101 -12.2191 2.00000 102 -12.1977 2.00000 103 -12.0790 2.00000 104 -12.0387 2.00000 105 -11.8687 2.00000 106 -11.7460 2.00000 107 -11.6858 2.00000 108 -11.6560 2.00000 109 -11.6182 2.00000 110 -11.6046 2.00000 111 -11.5779 2.00000 112 -11.4723 2.00000 113 -11.2498 2.00000 114 -11.1944 2.00000 115 -11.1390 2.00000 116 -11.1019 2.00000 117 -11.0457 2.00000 118 -11.0198 2.00000 119 -10.9884 2.00000 120 -10.9475 2.00000 121 -10.7934 2.00000 122 -10.7385 2.00000 123 -10.6239 2.00000 124 -10.5888 2.00000 125 -10.4443 2.00000 126 -10.3618 2.00000 127 -10.2823 2.00000 128 -10.2394 2.00000 129 -10.0541 2.00000 130 -10.0521 2.00000 131 -9.9336 2.00000 132 -9.9248 2.00000 133 -9.8942 2.00000 134 -9.8813 2.00000 135 -9.8246 2.00000 136 -9.8133 2.00000 137 -9.7545 2.00000 138 -9.7363 2.00000 139 -9.7096 2.00000 140 -9.6631 2.00000 141 -9.6062 2.00000 142 -9.6039 2.00000 143 -9.5896 2.00000 144 -9.5619 2.00000 145 -9.5324 2.00000 146 -9.3148 2.00000 147 -9.2107 2.00000 148 -9.1958 2.00000 149 -9.1039 2.00000 150 -9.0379 2.00000 151 -9.0000 2.00000 152 -8.9310 2.00000 153 -8.9186 2.00000 154 -8.8948 2.00000 155 -8.8840 2.00000 156 -8.8254 2.00000 157 -8.8227 2.00000 158 -8.7132 2.00000 159 -8.6627 2.00000 160 -8.4869 2.00000 161 -8.4530 2.00000 162 -8.4186 2.00000 163 -8.1305 2.00000 164 -8.0223 2.00000 165 -7.9920 2.00000 166 -7.7204 2.00000 167 -7.6008 2.00000 168 -7.5935 2.00000 169 -7.5244 2.00000 170 -7.5031 2.00000 171 -7.4979 2.00000 172 -7.3477 2.00000 173 -7.2625 2.00000 174 -7.2562 2.00000 175 -7.1797 2.00000 176 -7.1720 2.00000 177 -7.1557 2.00000 178 -7.1313 2.00000 179 -7.0977 2.00000 180 -7.0885 2.00000 181 -6.9964 2.00000 182 -6.9221 2.00000 183 -6.8975 2.00000 184 -6.8624 2.00000 185 -6.8256 2.00000 186 -6.7647 2.00000 187 -6.7602 2.00000 188 -6.7518 2.00000 189 -6.7155 2.00000 190 -6.7115 2.00000 191 -6.7053 2.00000 192 -6.6039 2.00000 193 -6.5165 2.00000 194 -6.5088 2.00000 195 -6.5059 2.00000 196 -6.4902 2.00000 197 -6.4778 2.00000 198 -6.4130 2.00000 199 -6.4085 2.00000 200 -6.3951 2.00000 201 -6.3137 2.00000 202 -6.3000 2.00000 203 -6.2842 2.00000 204 -6.2605 2.00000 205 -6.2277 2.00000 206 -6.1749 2.00000 207 -6.1046 2.00000 208 -6.0502 2.00000 209 -6.0462 2.00000 210 -6.0246 2.00000 211 -6.0073 2.00000 212 -5.9800 2.00000 213 -5.9581 2.00000 214 -5.9469 2.00000 215 -5.8980 2.00000 216 -5.8365 2.00000 217 -5.8033 2.00000 218 -5.7556 2.00000 219 -5.7249 2.00000 220 -5.6825 2.00000 221 -5.6804 2.00000 222 -5.6687 2.00000 223 -5.6560 2.00000 224 -5.6049 2.00000 225 -5.5721 2.00000 226 -5.5379 2.00000 227 -5.4753 2.00000 228 -5.4247 2.00000 229 -5.3658 2.00000 230 -5.3565 2.00000 231 -5.3318 2.00000 232 -5.3268 2.00000 233 -5.2674 2.00000 234 -5.1707 2.00000 235 -5.1588 2.00000 236 -5.1164 2.00000 237 -5.1130 2.00000 238 -5.0608 2.00000 239 -5.0323 2.00000 240 -5.0299 2.00000 241 -5.0229 2.00000 242 -5.0041 2.00000 243 -4.8908 2.00000 244 -4.8889 2.00000 245 -4.8249 2.00000 246 -4.8028 2.00000 247 -4.7866 2.00000 248 -4.7418 2.00000 249 -4.7266 2.00000 250 -4.7129 2.00000 251 -4.7028 2.00000 252 -4.6714 2.00000 253 -4.6186 2.00000 254 -4.5954 2.00000 255 -4.5904 2.00000 256 -4.4600 2.00000 257 -4.4443 2.00000 258 -4.4425 2.00000 259 -4.4166 2.00000 260 -4.3447 2.00000 261 -4.3004 2.00000 262 -4.2772 2.00000 263 -4.2444 2.00000 264 -4.2120 2.00000 265 -4.1978 2.00000 266 -4.1662 2.00000 267 -4.1612 2.00000 268 -4.1287 2.00000 269 -4.1284 2.00000 270 -4.1086 2.00000 271 -4.1023 2.00000 272 -4.0336 2.00000 273 -3.9806 2.00000 274 -3.9579 2.00000 275 -3.8198 2.00000 276 -3.8111 2.00000 277 -3.6859 2.00000 278 -3.6594 2.00000 279 -3.6123 2.00000 280 -3.4858 2.00000 281 0.8704 0.00000 282 0.9596 0.00000 283 1.3890 0.00000 284 1.4543 0.00000 285 1.7531 0.00000 286 1.8162 0.00000 287 1.8635 0.00000 288 1.9089 0.00000 289 2.1716 0.00000 290 2.2223 0.00000 291 2.3137 0.00000 292 2.3845 0.00000 293 2.6101 0.00000 294 2.6598 0.00000 295 2.7088 0.00000 296 2.8288 0.00000 297 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----------------------------------------------------------------------------------- total drift: 0.039121 0.000000 0.029874 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6042614724 eV energy without entropy= -677.6042614724 energy(sigma->0) = -677.60426147 d Force = 0.2677788E-04[-0.132E-04, 0.668E-04] d Energy = 0.2325058E-04 0.353E-05 d Force = 0.5762304E+00[ 0.576E+00, 0.576E+00] d Ewald = 0.5762298E+00 0.612E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1383227E-04 (-0.2331436E-01) number of electron 560.0000013 magnetization augmentation part 34.7527073 magnetization free energy = -0.668518996230E+03 energy without entropy= -0.668518996230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4802072E-03 (-0.5756565E-03) number of electron 560.0000013 magnetization augmentation part 34.7531772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1135 1.1135 free energy = -0.668519476437E+03 energy without entropy= -0.668519476437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4599973E-04 (-0.1951939E-04) number of electron 560.0000013 magnetization augmentation part 34.7528505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4372 1.0585 1.8158 free energy = -0.668519430438E+03 energy without entropy= -0.668519430438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9656775E-05 (-0.7437075E-05) number of electron 560.0000013 magnetization augmentation part 34.7528505 magnetization free energy = -0.668519420781E+03 energy without entropy= -0.668519420781E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8600 2 -38.4050 3 -38.8169 4 -38.8169 5 -37.9281 6 -39.4114 7 -38.5944 8 -38.5944 9 -43.2032 10 -43.2032 11 -43.6166 12 -43.6166 13 -43.7948 14 -43.8757 15 -43.3458 16 -43.3458 17 -98.1070 18 -98.1070 19 -97.8107 20 -97.8107 21 -99.0790 22 -99.0790 23 -98.7169 24 -98.7169 25 -97.1568 26 -96.8864 27 -96.6848 28 -96.6848 29 -98.1116 30 -97.4553 31 -96.4952 32 -96.4952 33 -77.8429 34 -77.8429 35 -77.7083 36 -77.7083 37 -77.7540 38 -77.7540 39 -77.5063 40 -77.5063 41 -77.2979 42 -77.2979 43 -77.2994 44 -77.2994 45 -77.9400 46 -77.9400 47 -77.3660 48 -77.3660 49 -78.9617 50 -79.8327 51 -78.7552 52 -78.7552 53 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0.000E+00 -.615E+02 -.138E-01 0.464E-11 -.195E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13273 8.02780 3.73247 -0.000743 0.000000 0.009553 4.54761 8.02780 6.46348 -0.000754 0.000000 0.002811 5.45042 13.33325 6.33347 0.005387 0.000381 -0.001811 5.45042 2.72235 6.33347 0.005387 -0.000381 -0.001811 1.46980 0.00000 8.17976 -0.000380 0.000000 -0.003591 3.02272 0.00000 3.28573 0.003186 0.000000 -0.009652 3.13953 4.75581 4.48428 -0.002750 -0.002849 -0.007270 3.13953 11.29979 4.48428 -0.002750 0.002849 -0.007270 8.88297 11.91441 5.26639 -0.000920 0.004276 0.004270 8.88297 4.14119 5.26639 -0.000920 -0.004276 0.004270 2.02053 3.48318 1.47502 0.003679 0.000683 -0.008589 2.02053 12.57242 1.47502 0.003679 -0.000683 -0.008589 1.34597 8.02780 1.33139 0.014184 0.000000 -0.011452 6.04455 0.00000 1.41311 0.002252 0.000000 0.000709 6.54415 11.83396 9.29149 0.013114 0.012971 -0.003211 6.54415 4.22164 9.29149 0.013114 -0.012971 -0.003211 8.44211 13.18669 8.12939 -0.011597 -0.012530 -0.010641 8.44211 2.86891 8.12939 -0.011597 0.012530 -0.010641 3.80914 10.88271 8.15980 -0.001651 -0.014749 -0.002911 3.80914 5.17289 8.15980 -0.001651 0.014749 -0.002911 0.28434 5.35035 2.17809 0.029266 -0.008484 -0.000224 0.28434 10.70525 2.17809 0.029266 0.008484 -0.000224 5.00279 2.74240 2.16742 -0.034564 -0.037318 -0.002821 5.00279 13.31320 2.16742 -0.034564 0.037318 -0.002821 1.48183 8.02780 5.37039 0.002983 0.000000 -0.000355 7.64066 8.02780 6.88623 -0.001484 0.000000 0.003503 2.30006 14.11117 5.74171 -0.001295 0.004188 -0.004173 2.30006 1.94443 5.74171 -0.001295 -0.004188 -0.004173 7.06303 0.00000 3.54954 -0.004412 0.000000 -0.004307 0.54441 0.00000 0.58290 0.003281 0.000000 0.003804 5.55076 6.30701 3.56960 0.003215 -0.001001 0.003061 5.55076 9.74859 3.56960 0.003215 0.001001 0.003061 4.66947 12.00995 8.77245 -0.031581 0.001963 -0.010164 4.66947 4.04565 8.77245 -0.031581 -0.001963 -0.010164 8.39304 11.70969 8.47738 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5.81702 0.00000 9.61991 0.005341 0.000000 -0.011602 4.36718 0.00000 10.17599 0.006626 0.000000 0.003052 1.74655 2.25851 3.99038 0.001345 -0.000116 -0.003177 1.74655 13.79709 3.99038 0.001345 0.000116 -0.003177 0.40929 2.39732 3.11812 -0.008946 -0.000668 0.002708 0.40929 13.65828 3.11812 -0.008946 0.000668 0.002708 4.39802 5.59792 0.66345 0.009807 0.002671 0.001015 4.39802 10.45768 0.66345 0.009807 -0.002671 0.001015 5.20750 6.68107 1.33085 0.004608 -0.004696 -0.005924 5.20750 9.37453 1.33085 0.004608 0.004696 -0.005924 1.72021 1.48656 22.93126 0.000666 -0.004159 -0.001229 1.72021 14.56904 22.93126 0.000666 0.004159 -0.001229 3.25027 1.88956 0.10575 -0.010759 -0.000990 -0.005252 3.25027 14.16604 0.10575 -0.010759 0.000990 -0.005252 8.00759 1.85734 4.02694 -0.003571 -0.002281 0.001377 8.00759 14.19826 4.02694 -0.003571 0.002281 0.001377 7.72406 3.05366 3.06624 0.004523 0.002477 0.001656 7.72406 13.00194 3.06624 0.004523 -0.002477 0.001656 5.47628 0.00000 5.15632 0.003111 0.000000 0.000750 4.11393 0.00000 5.94856 -0.001680 0.000000 0.006034 ----------------------------------------------------------------------------------- total drift: 0.060091 0.000000 0.037096 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6049049694 eV energy without entropy= -677.6049049694 energy(sigma->0) = -677.60490497 d Force = 0.6096890E-03[-0.704E-04, 0.129E-02] d Energy = 0.6434971E-03-0.338E-04 d Force = 0.1749493E+01[ 0.175E+01, 0.175E+01] d Ewald = 0.1749491E+01 0.143E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000643 1 .order -0.000610 -0.001290 0.000070 (g-gl).g = 0.258E-02 g.g = 0.257E-02 gl.gl = 0.345E-02 g(Force) = 0.257E-02 g(Stress)= 0.000E+00 ortho =-0.111E-03 gamma = 0.74801 trial = 0.51950 opt step = 0.49261 (harmonic = 0.49261) maximal distance =0.00159969 next E = -677.604873 (d E = -0.00061) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2814326E-05 (-0.6182950E-04) number of electron 560.0000013 magnetization augmentation part 34.7528188 magnetization free energy = -0.668519427623E+03 energy without entropy= -0.668519427623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1668479E-05 (-0.1602475E-05) number of electron 560.0000013 magnetization augmentation part 34.7528188 magnetization free energy = -0.668519429292E+03 energy without entropy= -0.668519429292E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8598 2 -38.4050 3 -38.8166 4 -38.8166 5 -37.9285 6 -39.4110 7 -38.5942 8 -38.5942 9 -43.2031 10 -43.2031 11 -43.6166 12 -43.6166 13 -43.7947 14 -43.8749 15 -43.3456 16 -43.3456 17 -98.1070 18 -98.1070 19 -97.8101 20 -97.8101 21 -99.0792 22 -99.0792 23 -98.7169 24 -98.7169 25 -97.1566 26 -96.8862 27 -96.6846 28 -96.6846 29 -98.1113 30 -97.4550 31 -96.4952 32 -96.4952 33 -77.8435 34 -77.8435 35 -77.7076 36 -77.7076 37 -77.7543 38 -77.7543 39 -77.5054 40 -77.5054 41 -77.2974 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----------------------------------------------------------------------------------------------- -.138E+02 0.267E-10 0.615E+02 -.284E-13 -.199E-12 -.603E-11 0.139E+02 0.000E+00 -.615E+02 -.837E-02 0.150E-10 -.132E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13273 8.02780 3.73245 -0.000659 0.000000 0.009528 4.54760 8.02780 6.46349 -0.000502 0.000000 0.002696 5.45040 13.33325 6.33348 0.005539 0.000449 -0.001804 5.45040 2.72235 6.33348 0.005539 -0.000449 -0.001804 1.46979 0.00000 8.17977 -0.000341 0.000000 -0.003698 3.02271 0.00000 3.28576 0.003040 0.000000 -0.009569 3.13954 4.75583 4.48432 -0.002698 -0.002950 -0.007470 3.13954 11.29977 4.48432 -0.002698 0.002950 -0.007470 8.88296 11.91442 5.26639 -0.000736 0.004128 0.004445 8.88296 4.14118 5.26639 -0.000736 -0.004128 0.004445 2.02054 3.48321 1.47502 0.003689 0.000255 -0.008451 2.02054 12.57239 1.47502 0.003689 -0.000255 -0.008451 1.34600 8.02780 1.33138 0.014313 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0.001999 0.001235 7.72406 3.05366 3.06625 0.004395 0.002496 0.001469 7.72406 13.00194 3.06625 0.004395 -0.002496 0.001469 5.47630 0.00000 5.15633 0.003060 0.000000 0.000711 4.11392 0.00000 5.94857 -0.001746 0.000000 0.005739 ----------------------------------------------------------------------------------- total drift: 0.045337 0.000000 0.038882 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6049031305 eV energy without entropy= -677.6049031305 energy(sigma->0) = -677.60490313 d Force =-0.1870815E-07[-0.368E-05, 0.364E-05] d Energy =-0.1838902E-05 0.182E-05 d Force =-0.9055137E-01[-0.906E-01,-0.906E-01] d Ewald =-0.9055137E-01-0.917E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2609320E-03 (-0.2330040E-01) number of electron 560.0000013 magnetization augmentation part 34.7506645 magnetization free energy = -0.668519688555E+03 energy without entropy= -0.668519688555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4512276E-03 (-0.5293905E-03) number of electron 560.0000013 magnetization augmentation part 34.7517849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 0.9573 free energy = -0.668520139783E+03 energy without entropy= -0.668520139783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3823738E-04 (-0.1352987E-04) number of electron 560.0000013 magnetization augmentation part 34.7513004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5015 1.0340 1.9690 free energy = -0.668520101546E+03 energy without entropy= -0.668520101546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1111519E-04 (-0.9932245E-05) number of electron 560.0000013 magnetization augmentation part 34.7508208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 2.2298 0.9348 0.9348 free energy = -0.668520090430E+03 energy without entropy= -0.668520090430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.7829658E-07 (-0.1752510E-05) number of electron 560.0000013 magnetization augmentation part 34.7508208 magnetization free energy = -0.668520090509E+03 energy without entropy= -0.668520090509E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8574 2 -38.4052 3 -38.8160 4 -38.8160 5 -37.9269 6 -39.4127 7 -38.5941 8 -38.5941 9 -43.2035 10 -43.2035 11 -43.6191 12 -43.6191 13 -43.7960 14 -43.8794 15 -43.3449 16 -43.3449 17 -98.1079 18 -98.1079 19 -97.8099 20 -97.8099 21 -99.0766 22 -99.0766 23 -98.7173 24 -98.7173 25 -97.1557 26 -96.8851 27 -96.6844 28 -96.6844 29 -98.1113 30 -97.4595 31 -96.4941 32 -96.4941 33 -77.8404 34 -77.8404 35 -77.7093 36 -77.7093 37 -77.7551 38 -77.7551 39 -77.5029 40 -77.5029 41 -77.2965 42 -77.2965 43 -77.2977 44 -77.2977 45 -77.9436 46 -77.9436 47 -77.3661 48 -77.3661 49 -78.9625 50 -79.8340 51 -78.7542 52 -78.7542 53 -77.0201 54 -77.0201 55 -78.6076 56 -78.6076 57 -78.7305 58 -78.7305 59 -78.9972 60 -78.5344 61 -78.5344 62 -78.4842 63 -78.4842 64 -78.6021 65 -78.6021 66 -78.8204 67 -78.8204 68 -78.6579 69 -78.6579 70 -78.1205 71 -78.1205 72 -78.7488 73 -78.7488 74 -78.1184 75 -78.1184 76 -79.9321 77 -76.8136 78 -79.2384 79 -79.2384 80 -77.7008 81 -77.7008 82 -79.4163 83 -79.4163 84 -79.5009 85 -79.5009 86 -78.5670 87 -42.8834 88 -41.8622 89 -42.4940 90 -43.8850 91 -41.6302 92 -41.6302 93 -42.1542 94 -42.1542 95 -40.8416 96 -40.8416 97 -40.8992 98 -40.8992 99 -41.8741 100 -41.8741 101 -41.5755 102 -41.5755 103 -42.1369 104 -42.1369 105 -41.5016 106 -41.5016 107 -42.0757 108 -42.6111 109 -42.4758 110 -43.9965 111 -40.9068 112 -40.7677 113 -41.9305 114 -41.9305 115 -42.6898 116 -42.6898 117 -41.6375 118 -41.6375 119 -41.4488 120 -41.4488 121 -42.4370 122 -42.4370 123 -42.9806 124 -42.9806 125 -42.8673 126 -42.8673 127 -42.4128 128 -42.4128 129 -42.4309 130 -42.3693 E-fermi : -3.1744 XC(G=0): -4.2149 alpha+bet : -3.3226 Fermi energy: -3.1743646314 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.2192 2.00000 102 -12.2014 2.00000 103 -12.0826 2.00000 104 -12.0399 2.00000 105 -11.8562 2.00000 106 -11.7425 2.00000 107 -11.7028 2.00000 108 -11.6685 2.00000 109 -11.6158 2.00000 110 -11.6011 2.00000 111 -11.5766 2.00000 112 -11.4753 2.00000 113 -11.2433 2.00000 114 -11.1887 2.00000 115 -11.1307 2.00000 116 -11.0883 2.00000 117 -11.0546 2.00000 118 -11.0020 2.00000 119 -10.9990 2.00000 120 -10.9407 2.00000 121 -10.8234 2.00000 122 -10.7400 2.00000 123 -10.5693 2.00000 124 -10.5607 2.00000 125 -10.4586 2.00000 126 -10.4158 2.00000 127 -10.2982 2.00000 128 -10.2132 2.00000 129 -10.0553 2.00000 130 -10.0444 2.00000 131 -9.9677 2.00000 132 -9.9314 2.00000 133 -9.8855 2.00000 134 -9.8663 2.00000 135 -9.8145 2.00000 136 -9.7851 2.00000 137 -9.7751 2.00000 138 -9.7433 2.00000 139 -9.7116 2.00000 140 -9.7082 2.00000 141 -9.6836 2.00000 142 -9.5600 2.00000 143 -9.5208 2.00000 144 -9.4317 2.00000 145 -9.4225 2.00000 146 -9.3501 2.00000 147 -9.1926 2.00000 148 -9.1846 2.00000 149 -9.1118 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0.00000 301 3.1495 0.00000 302 3.1605 0.00000 303 3.1798 0.00000 304 3.2663 0.00000 305 3.3160 0.00000 306 3.3400 0.00000 307 3.4126 0.00000 308 3.4427 0.00000 309 3.4532 0.00000 310 3.5240 0.00000 311 3.5587 0.00000 312 3.5663 0.00000 313 3.6147 0.00000 314 3.6494 0.00000 315 3.6749 0.00000 316 3.7200 0.00000 317 3.7287 0.00000 318 3.7443 0.00000 319 3.7962 0.00000 320 3.8144 0.00000 321 3.8888 0.00000 322 3.8891 0.00000 323 3.9325 0.00000 324 3.9454 0.00000 325 3.9756 0.00000 326 4.0499 0.00000 327 4.0611 0.00000 328 4.0763 0.00000 329 4.0926 0.00000 330 4.1140 0.00000 331 4.1349 0.00000 332 4.1462 0.00000 333 4.1861 0.00000 334 4.2115 0.00000 335 4.2891 0.00000 336 4.2909 0.00000 337 4.3114 0.00000 338 4.3197 0.00000 339 4.3329 0.00000 340 4.3514 0.00000 341 4.3671 0.00000 342 4.4082 0.00000 343 4.4480 0.00000 344 4.4682 0.00000 345 4.4768 0.00000 346 4.4876 0.00000 347 4.5351 0.00000 348 4.5977 0.00000 349 4.6023 0.00000 350 4.6405 0.00000 351 4.6606 0.00000 352 4.6898 0.00000 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-22.4308 2.00000 49 -22.3979 2.00000 50 -22.3972 2.00000 51 -22.3622 2.00000 52 -22.0600 2.00000 53 -22.0596 2.00000 54 -22.0210 2.00000 55 -22.0191 2.00000 56 -21.9886 2.00000 57 -21.9876 2.00000 58 -21.9269 2.00000 59 -21.9183 2.00000 60 -21.6916 2.00000 61 -21.6850 2.00000 62 -21.4901 2.00000 63 -17.7573 2.00000 64 -17.1186 2.00000 65 -16.7927 2.00000 66 -16.5104 2.00000 67 -16.4353 2.00000 68 -16.3632 2.00000 69 -16.2838 2.00000 70 -16.1187 2.00000 71 -15.6752 2.00000 72 -15.6123 2.00000 73 -15.5918 2.00000 74 -15.1178 2.00000 75 -15.1124 2.00000 76 -15.0943 2.00000 77 -15.0879 2.00000 78 -15.0826 2.00000 79 -15.0774 2.00000 80 -15.0564 2.00000 81 -15.0399 2.00000 82 -15.0224 2.00000 83 -14.9513 2.00000 84 -14.9428 2.00000 85 -14.8773 2.00000 86 -14.8731 2.00000 87 -14.7854 2.00000 88 -14.7793 2.00000 89 -14.6463 2.00000 90 -14.6285 2.00000 91 -14.6147 2.00000 92 -14.2147 2.00000 93 -14.1690 2.00000 94 -14.1563 2.00000 95 -13.2580 2.00000 96 -13.0345 2.00000 97 -13.0230 2.00000 98 -12.8390 2.00000 99 -12.4087 2.00000 100 -12.4001 2.00000 101 -12.2201 2.00000 102 -12.1986 2.00000 103 -12.0822 2.00000 104 -12.0423 2.00000 105 -11.8652 2.00000 106 -11.7417 2.00000 107 -11.6848 2.00000 108 -11.6547 2.00000 109 -11.6179 2.00000 110 -11.6046 2.00000 111 -11.5780 2.00000 112 -11.4740 2.00000 113 -11.2491 2.00000 114 -11.1877 2.00000 115 -11.1395 2.00000 116 -11.0987 2.00000 117 -11.0422 2.00000 118 -11.0159 2.00000 119 -10.9869 2.00000 120 -10.9463 2.00000 121 -10.7908 2.00000 122 -10.7371 2.00000 123 -10.6220 2.00000 124 -10.5867 2.00000 125 -10.4429 2.00000 126 -10.3611 2.00000 127 -10.2808 2.00000 128 -10.2412 2.00000 129 -10.0558 2.00000 130 -10.0526 2.00000 131 -9.9336 2.00000 132 -9.9246 2.00000 133 -9.8952 2.00000 134 -9.8829 2.00000 135 -9.8245 2.00000 136 -9.8130 2.00000 137 -9.7563 2.00000 138 -9.7381 2.00000 139 -9.7135 2.00000 140 -9.6637 2.00000 141 -9.6073 2.00000 142 -9.6031 2.00000 143 -9.5898 2.00000 144 -9.5622 2.00000 145 -9.5313 2.00000 146 -9.3146 2.00000 147 -9.2102 2.00000 148 -9.1947 2.00000 149 -9.1033 2.00000 150 -9.0375 2.00000 151 -9.0004 2.00000 152 -8.9311 2.00000 153 -8.9191 2.00000 154 -8.8951 2.00000 155 -8.8837 2.00000 156 -8.8257 2.00000 157 -8.8233 2.00000 158 -8.7117 2.00000 159 -8.6609 2.00000 160 -8.4827 2.00000 161 -8.4498 2.00000 162 -8.4155 2.00000 163 -8.1246 2.00000 164 -8.0208 2.00000 165 -7.9907 2.00000 166 -7.7196 2.00000 167 -7.5998 2.00000 168 -7.5937 2.00000 169 -7.5216 2.00000 170 -7.5011 2.00000 171 -7.4986 2.00000 172 -7.3461 2.00000 173 -7.2627 2.00000 174 -7.2566 2.00000 175 -7.1781 2.00000 176 -7.1716 2.00000 177 -7.1547 2.00000 178 -7.1289 2.00000 179 -7.0972 2.00000 180 -7.0860 2.00000 181 -6.9954 2.00000 182 -6.9223 2.00000 183 -6.8977 2.00000 184 -6.8623 2.00000 185 -6.8245 2.00000 186 -6.7633 2.00000 187 -6.7586 2.00000 188 -6.7500 2.00000 189 -6.7137 2.00000 190 -6.7111 2.00000 191 -6.7040 2.00000 192 -6.6039 2.00000 193 -6.5164 2.00000 194 -6.5090 2.00000 195 -6.5054 2.00000 196 -6.4907 2.00000 197 -6.4783 2.00000 198 -6.4114 2.00000 199 -6.4075 2.00000 200 -6.3945 2.00000 201 -6.3137 2.00000 202 -6.3012 2.00000 203 -6.2837 2.00000 204 -6.2591 2.00000 205 -6.2255 2.00000 206 -6.1750 2.00000 207 -6.1008 2.00000 208 -6.0492 2.00000 209 -6.0447 2.00000 210 -6.0237 2.00000 211 -6.0063 2.00000 212 -5.9794 2.00000 213 -5.9571 2.00000 214 -5.9454 2.00000 215 -5.8941 2.00000 216 -5.8349 2.00000 217 -5.8016 2.00000 218 -5.7538 2.00000 219 -5.7239 2.00000 220 -5.6815 2.00000 221 -5.6773 2.00000 222 -5.6655 2.00000 223 -5.6541 2.00000 224 -5.6035 2.00000 225 -5.5699 2.00000 226 -5.5353 2.00000 227 -5.4716 2.00000 228 -5.4214 2.00000 229 -5.3645 2.00000 230 -5.3553 2.00000 231 -5.3375 2.00000 232 -5.3256 2.00000 233 -5.2644 2.00000 234 -5.1676 2.00000 235 -5.1590 2.00000 236 -5.1202 2.00000 237 -5.1106 2.00000 238 -5.0595 2.00000 239 -5.0336 2.00000 240 -5.0275 2.00000 241 -5.0223 2.00000 242 -5.0106 2.00000 243 -4.8877 2.00000 244 -4.8853 2.00000 245 -4.8229 2.00000 246 -4.8042 2.00000 247 -4.7863 2.00000 248 -4.7403 2.00000 249 -4.7239 2.00000 250 -4.7113 2.00000 251 -4.7033 2.00000 252 -4.6710 2.00000 253 -4.6186 2.00000 254 -4.5949 2.00000 255 -4.5907 2.00000 256 -4.4599 2.00000 257 -4.4444 2.00000 258 -4.4431 2.00000 259 -4.4148 2.00000 260 -4.3443 2.00000 261 -4.3004 2.00000 262 -4.2761 2.00000 263 -4.2442 2.00000 264 -4.2112 2.00000 265 -4.1975 2.00000 266 -4.1652 2.00000 267 -4.1615 2.00000 268 -4.1291 2.00000 269 -4.1286 2.00000 270 -4.1061 2.00000 271 -4.1034 2.00000 272 -4.0316 2.00000 273 -3.9808 2.00000 274 -3.9571 2.00000 275 -3.8209 2.00000 276 -3.8119 2.00000 277 -3.6855 2.00000 278 -3.6594 2.00000 279 -3.6124 2.00000 280 -3.4845 2.00000 281 0.8670 0.00000 282 0.9555 0.00000 283 1.3894 0.00000 284 1.4495 0.00000 285 1.7527 0.00000 286 1.8167 0.00000 287 1.8649 0.00000 288 1.9102 0.00000 289 2.1708 0.00000 290 2.2245 0.00000 291 2.3137 0.00000 292 2.3835 0.00000 293 2.6099 0.00000 294 2.6589 0.00000 295 2.7095 0.00000 296 2.8329 0.00000 297 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----------------------------------------------------------------------------------- 8.13267 8.02780 3.73299 0.000654 0.000000 0.008841 4.54767 8.02780 6.46353 -0.000621 0.000000 0.003835 5.45083 13.33331 6.33334 0.003319 0.000416 -0.001255 5.45083 2.72229 6.33334 0.003319 -0.000416 -0.001255 1.46989 0.00000 8.17955 -0.001885 0.000000 -0.003361 3.02294 0.00000 3.28505 0.002234 0.000000 -0.006334 3.13937 4.75553 4.48362 -0.001808 -0.002563 -0.004577 3.13937 11.30007 4.48362 -0.001808 0.002563 -0.004577 8.88311 11.91438 5.26653 -0.001960 0.004011 0.001069 8.88311 4.14122 5.26653 -0.001960 -0.004011 0.001069 2.02047 3.48278 1.47480 0.004184 0.005426 -0.009851 2.02047 12.57282 1.47480 0.004184 -0.005426 -0.009851 1.34599 8.02780 1.33113 0.001564 0.000000 -0.008895 6.04432 0.00000 1.41283 0.006936 0.000000 0.003639 6.54480 11.83419 9.29147 -0.003129 0.013475 -0.003691 6.54480 4.22141 9.29147 -0.003129 -0.013475 -0.003691 8.44200 13.18662 8.12902 0.011513 0.001447 0.009673 8.44200 2.86898 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0.000000 0.003749 1.74708 2.25851 3.99038 0.000513 -0.000266 -0.003813 1.74708 13.79709 3.99038 0.000513 0.000266 -0.003813 0.40936 2.39732 3.11794 0.010479 -0.000799 0.002093 0.40936 13.65828 3.11794 0.010479 0.000799 0.002093 4.39845 5.59782 0.66325 0.009402 0.000726 0.002262 4.39845 10.45778 0.66325 0.009402 -0.000726 0.002262 5.20802 6.68113 1.33055 0.004462 -0.005608 -0.005591 5.20802 9.37447 1.33055 0.004462 0.005608 -0.005591 1.72010 1.48616 22.93125 0.005116 0.001348 -0.001903 1.72010 14.56944 22.93125 0.005116 -0.001348 -0.001903 3.25013 1.88924 0.10552 -0.006216 -0.001929 -0.005335 3.25013 14.16636 0.10552 -0.006216 0.001929 -0.005335 8.00738 1.85751 4.02687 -0.000513 0.006175 -0.001157 8.00738 14.19809 4.02687 -0.000513 -0.006175 -0.001157 7.72414 3.05381 3.06617 -0.003897 0.006706 -0.007951 7.72414 13.00179 3.06617 -0.003897 -0.006706 -0.007951 5.47610 0.00000 5.15616 0.008455 0.000000 -0.008799 4.11406 0.00000 5.94858 0.005849 0.000000 0.007565 ----------------------------------------------------------------------------------- total drift: 0.043713 0.000000 0.042400 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6057014397 eV energy without entropy= -677.6057014397 energy(sigma->0) = -677.60570144 d Force = 0.7978392E-03[ 0.487E-03, 0.111E-02] d Energy = 0.7983091E-03-0.470E-06 d Force = 0.3392065E+01[ 0.339E+01, 0.339E+01] d Ewald = 0.3392065E+01-0.573E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000798 1 .order -0.000798 -0.001109 -0.000487 (g-gl).g = 0.178E-02 g.g = 0.206E-02 gl.gl = 0.257E-02 g(Force) = 0.206E-02 g(Stress)= 0.000E+00 ortho = 0.137E-03 gamma = 0.69529 trial = 0.51412 opt step = 0.91668 (harmonic = 0.91668) maximal distance =0.00310285 next E = -677.605892 (d E = -0.00099) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1531804E-03 (-0.1428420E-01) number of electron 560.0000013 magnetization augmentation part 34.7493557 magnetization free energy = -0.668519937250E+03 energy without entropy= -0.668519937250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2794825E-03 (-0.3270216E-03) number of electron 560.0000013 magnetization augmentation part 34.7502587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9699 0.9699 free energy = -0.668520216732E+03 energy without entropy= -0.668520216732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2402015E-04 (-0.8177237E-05) number of electron 560.0000013 magnetization augmentation part 34.7498671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5176 1.0244 2.0107 free energy = -0.668520192712E+03 energy without entropy= -0.668520192712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6637805E-05 (-0.6178736E-05) number of electron 560.0000013 magnetization augmentation part 34.7498671 magnetization free energy = -0.668520186075E+03 energy without entropy= -0.668520186075E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8552 2 -38.4054 3 -38.8156 4 -38.8156 5 -37.9251 6 -39.4145 7 -38.5940 8 -38.5940 9 -43.2039 10 -43.2039 11 -43.6214 12 -43.6214 13 -43.7970 14 -43.8834 15 -43.3443 16 -43.3443 17 -98.1085 18 -98.1085 19 -97.8098 20 -97.8098 21 -99.0744 22 -99.0744 23 -98.7179 24 -98.7179 25 -97.1549 26 -96.8843 27 -96.6844 28 -96.6844 29 -98.1115 30 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-.387E+02 -.816E+02 -.522E-14 0.381E+02 0.809E+01 0.000E+00 0.609E+00 -.411E-04 -.126E-12 -.525E-03 ----------------------------------------------------------------------------------------------- -.145E+02 -.531E-11 0.620E+02 0.114E-12 -.157E-12 0.151E-10 0.146E+02 0.000E+00 -.618E+02 -.383E-02 0.455E-11 -.113E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13261 8.02780 3.73341 0.001717 0.000000 0.008559 4.54772 8.02780 6.46357 -0.000775 0.000000 0.004845 5.45117 13.33337 6.33323 0.001563 -0.000266 -0.001060 5.45117 2.72223 6.33323 0.001563 0.000266 -0.001060 1.46997 0.00000 8.17939 -0.002697 0.000000 -0.003665 3.02312 0.00000 3.28450 0.001126 0.000000 -0.002511 3.13923 4.75529 4.48306 -0.000177 -0.002554 -0.002419 3.13923 11.30031 4.48306 -0.000177 0.002554 -0.002419 8.88322 11.91436 5.26664 -0.003014 0.003881 -0.001623 8.88322 4.14124 5.26664 -0.003014 -0.003881 -0.001623 2.02041 3.48245 1.47462 0.004306 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0.002232 -0.005410 8.00721 1.85765 4.02680 0.001743 0.012564 -0.002959 8.00721 14.19795 4.02680 0.001743 -0.012564 -0.002959 7.72420 3.05394 3.06611 -0.010253 0.009968 -0.015177 7.72420 13.00166 3.06611 -0.010253 -0.009968 -0.015177 5.47595 0.00000 5.15602 0.012581 0.000000 -0.016148 4.11417 0.00000 5.94858 0.011719 0.000000 0.009082 ----------------------------------------------------------------------------------- total drift: 0.050217 -0.000000 0.039259 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6059029183 eV energy without entropy= -677.6059029183 energy(sigma->0) = -677.60590292 d Force = 0.1653640E-03[-0.505E-04, 0.381E-03] d Energy = 0.2014786E-03-0.361E-04 d Force = 0.2656677E+01[ 0.266E+01, 0.266E+01] d Ewald = 0.2656677E+01-0.673E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3070767E-03 (-0.1003315E-01) number of electron 560.0000012 magnetization augmentation part 34.7497087 magnetization free energy = -0.668520499789E+03 energy without entropy= -0.668520499789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2006001E-03 (-0.2365796E-03) number of electron 560.0000012 magnetization augmentation part 34.7500570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9578 0.9578 free energy = -0.668520700389E+03 energy without entropy= -0.668520700389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1317129E-04 (-0.6021130E-05) number of electron 560.0000012 magnetization augmentation part 34.7498280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 1.1430 1.4575 free energy = -0.668520687218E+03 energy without entropy= -0.668520687218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3293673E-05 (-0.3136682E-05) number of electron 560.0000012 magnetization augmentation part 34.7498280 magnetization free energy = -0.668520683924E+03 energy without entropy= -0.668520683924E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8535 2 -38.4051 3 -38.8148 4 -38.8148 5 -37.9249 6 -39.4149 7 -38.5935 8 -38.5935 9 -43.2028 10 -43.2028 11 -43.6225 12 -43.6225 13 -43.7981 14 -43.8852 15 -43.3436 16 -43.3436 17 -98.1087 18 -98.1087 19 -97.8078 20 -97.8078 21 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22.93122 0.005586 0.002095 -0.002594 1.72002 14.56997 22.93122 0.005586 -0.002095 -0.002594 3.24991 1.88872 0.10510 0.000083 -0.003130 -0.004572 3.24991 14.16688 0.10510 0.000083 0.003130 -0.004572 8.00709 1.85791 4.02671 0.000638 0.008097 -0.001580 8.00709 14.19769 4.02671 0.000638 -0.008097 -0.001580 7.72414 3.05414 3.06589 -0.004259 0.007787 -0.008507 7.72414 13.00146 3.06589 -0.004259 -0.007787 -0.008507 5.47595 0.00000 5.15574 0.009148 0.000000 -0.008546 4.11439 0.00000 5.94868 0.000616 0.000000 0.007305 ----------------------------------------------------------------------------------- total drift: 0.049357 -0.000000 0.040555 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6064150680 eV energy without entropy= -677.6064150680 energy(sigma->0) = -677.60641507 d Force = 0.4718400E-03[ 0.371E-03, 0.572E-03] d Energy = 0.5121498E-03-0.403E-04 d Force = 0.2450362E+01[ 0.245E+01, 0.245E+01] d Ewald = 0.2450361E+01 0.635E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000512 1 .order -0.000472 -0.000572 -0.000371 (g-gl).g = 0.307E-02 g.g = 0.276E-02 gl.gl = 0.206E-02 g(Force) = 0.276E-02 g(Stress)= 0.000E+00 ortho =-0.126E-03 gamma = 1.49040 trial = 0.22204 opt step = 0.36087 (harmonic = 0.63247) maximal distance =0.00144597 next E = -677.606541 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1300152E-03 (-0.3912049E-02) number of electron 560.0000012 magnetization augmentation part 34.7498170 magnetization free energy = -0.668520817233E+03 energy without entropy= -0.668520817233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7708621E-04 (-0.9140518E-04) number of electron 560.0000012 magnetization augmentation part 34.7499808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9715 0.9715 free energy = -0.668520894319E+03 energy without entropy= -0.668520894319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6030627E-05 (-0.2216768E-05) number of electron 560.0000012 magnetization augmentation part 34.7499808 magnetization free energy = -0.668520888289E+03 energy without entropy= -0.668520888289E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8526 2 -38.4048 3 -38.8143 4 -38.8143 5 -37.9251 6 -39.4149 7 -38.5931 8 -38.5931 9 -43.2022 10 -43.2022 11 -43.6229 12 -43.6229 13 -43.7988 14 -43.8860 15 -43.3431 16 -43.3431 17 -98.1091 18 -98.1091 19 -97.8072 20 -97.8072 21 -99.0729 22 -99.0729 23 -98.7188 24 -98.7188 25 -97.1522 26 -96.8841 27 -96.6837 28 -96.6837 29 -98.1115 30 -97.4644 31 -96.4908 32 -96.4908 33 -77.8308 34 -77.8308 35 -77.7096 36 -77.7096 37 -77.7547 38 -77.7547 39 -77.5081 40 -77.5081 41 -77.2973 42 -77.2973 43 -77.2977 44 -77.2977 45 -77.9435 46 -77.9435 47 -77.3624 48 -77.3624 49 -78.9594 50 -79.8348 51 -78.7521 52 -78.7521 53 -77.0183 54 -77.0183 55 -78.6044 56 -78.6044 57 -78.7287 58 -78.7287 59 -78.9959 60 -78.5312 61 -78.5312 62 -78.4828 63 -78.4828 64 -78.6065 65 -78.6065 66 -78.8150 67 -78.8150 68 -78.6638 69 -78.6638 70 -78.1233 71 -78.1233 72 -78.7408 73 -78.7408 74 -78.1188 75 -78.1188 76 -79.9368 77 -76.8118 78 -79.2401 79 -79.2401 80 -77.7008 81 -77.7008 82 -79.4201 83 -79.4201 84 -79.4996 85 -79.4996 86 -78.5658 87 -42.8782 88 -41.8569 89 -42.4981 90 -43.8941 91 -41.6279 92 -41.6279 93 -42.1532 94 -42.1532 95 -40.8347 96 -40.8347 97 -40.8958 98 -40.8958 99 -41.8710 100 -41.8710 101 -41.5681 102 -41.5681 103 -42.1358 104 -42.1358 105 -41.4972 106 -41.4972 107 -42.0714 108 -42.6116 109 -42.4844 110 -44.0062 111 -40.9022 112 -40.7664 113 -41.9295 114 -41.9295 115 -42.6891 116 -42.6891 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0.608E+00 0.512E-05 0.199E-12 -.149E-04 ----------------------------------------------------------------------------------------------- -.146E+02 0.784E-11 0.622E+02 0.270E-12 -.122E-13 0.676E-11 0.146E+02 0.000E+00 -.622E+02 0.668E-01 0.861E-11 -.738E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13257 8.02780 3.73412 0.002536 0.000000 0.008504 4.54778 8.02780 6.46370 -0.000779 0.000000 0.005220 5.45164 13.33344 6.33307 0.000340 -0.001756 -0.000079 5.45164 2.72216 6.33307 0.000340 0.001756 -0.000079 1.47003 0.00000 8.17910 -0.002873 0.000000 -0.004825 3.02337 0.00000 3.28372 -0.000099 0.000000 0.000374 3.13905 4.75493 4.48228 0.001733 -0.001176 0.001432 3.13905 11.30067 4.48228 0.001733 0.001176 0.001432 8.88332 11.91439 5.26676 -0.003974 0.004749 -0.002952 8.88332 4.14121 5.26676 -0.003974 -0.004749 -0.002952 2.02040 3.48217 1.47420 0.004777 0.011658 -0.010189 2.02040 12.57343 1.47420 0.004777 -0.011658 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14.19753 4.02666 0.000010 -0.005178 -0.000598 7.72410 3.05427 3.06575 -0.000419 0.006519 -0.004126 7.72410 13.00133 3.06575 -0.000419 -0.006519 -0.004126 5.47596 0.00000 5.15556 0.007072 0.000000 -0.003866 4.11452 0.00000 5.94875 -0.006255 0.000000 0.006199 ----------------------------------------------------------------------------------- total drift: 0.038777 0.000000 0.035934 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6066278679 eV energy without entropy= -677.6066278679 energy(sigma->0) = -677.60662787 d Force = 0.1994646E-03[ 0.167E-03, 0.232E-03] d Energy = 0.2127998E-03-0.133E-04 d Force = 0.1532487E+01[ 0.153E+01, 0.153E+01] d Ewald = 0.1532488E+01-0.358E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1292649E-03 (-0.1550617E-01) number of electron 560.0000011 magnetization augmentation part 34.7498970 magnetization free energy = -0.668520765054E+03 energy without entropy= -0.668520765054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2950407E-03 (-0.3508507E-03) number of electron 560.0000011 magnetization augmentation part 34.7502430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9777 0.9777 free energy = -0.668521060095E+03 energy without entropy= -0.668521060095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2052970E-04 (-0.9234866E-05) number of electron 560.0000011 magnetization augmentation part 34.7499783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 1.1459 1.5239 free energy = -0.668521039565E+03 energy without entropy= -0.668521039565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6399379E-05 (-0.4628038E-05) number of electron 560.0000011 magnetization augmentation part 34.7499783 magnetization free energy = -0.668521033166E+03 energy without entropy= -0.668521033166E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8505 2 -38.4044 3 -38.8130 4 -38.8130 5 -37.9258 6 -39.4144 7 -38.5923 8 -38.5923 9 -43.2006 10 -43.2006 11 -43.6239 12 -43.6239 13 -43.8007 14 -43.8876 15 -43.3421 16 -43.3421 17 -98.1098 18 -98.1098 19 -97.8060 20 -97.8060 21 -99.0720 22 -99.0720 23 -98.7192 24 -98.7192 25 -97.1504 26 -96.8839 27 -96.6831 28 -96.6831 29 -98.1115 30 -97.4641 31 -96.4890 32 -96.4890 33 -77.8275 34 -77.8275 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0.607E+00 -.218E-03 -.625E-13 0.136E-04 ----------------------------------------------------------------------------------------------- -.146E+02 -.179E-11 0.624E+02 -.298E-12 0.445E-12 0.134E-11 0.146E+02 0.000E+00 -.624E+02 0.212E-01 0.723E-11 -.212E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13254 8.02780 3.73466 0.002561 0.000000 0.007349 4.54782 8.02780 6.46380 -0.001020 0.000000 0.005466 5.45201 13.33349 6.33294 -0.000581 -0.002848 0.000152 5.45201 2.72211 6.33294 -0.000581 0.002848 0.000152 1.47007 0.00000 8.17888 -0.002564 0.000000 -0.006253 3.02357 0.00000 3.28312 -0.000136 0.000000 0.000969 3.13891 4.75466 4.48168 0.003210 -0.000201 0.003097 3.13891 11.30094 4.48168 0.003210 0.000201 0.003097 8.88339 11.91441 5.26685 -0.004876 0.005315 -0.004074 8.88339 4.14119 5.26685 -0.004876 -0.005315 -0.004074 2.02040 3.48195 1.47387 0.004813 0.012606 -0.010132 2.02040 12.57365 1.47387 0.004813 -0.012606 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8.00686 14.19722 4.02655 -0.001420 0.000386 0.001166 7.72402 3.05453 3.06548 0.007133 0.003665 0.004463 7.72402 13.00107 3.06548 0.007133 -0.003665 0.004463 5.47597 0.00000 5.15521 0.002701 0.000000 0.005689 4.11479 0.00000 5.94887 -0.020305 0.000000 0.003991 ----------------------------------------------------------------------------------- total drift: 0.050609 0.000000 0.029316 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6067884095 eV energy without entropy= -677.6067884095 energy(sigma->0) = -677.60678841 d Force = 0.1366817E-03[-0.601E-04, 0.333E-03] d Energy = 0.1605416E-03-0.239E-04 d Force = 0.3066007E+01[ 0.307E+01, 0.307E+01] d Ewald = 0.3066007E+01 0.899E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1975063E-03 (-0.1281171E-01) number of electron 560.0000011 magnetization augmentation part 34.7501635 magnetization free energy = -0.668521237072E+03 energy without entropy= -0.668521237072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2652923E-03 (-0.2985093E-03) number of electron 560.0000011 magnetization augmentation part 34.7503867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9751 0.9751 free energy = -0.668521502364E+03 energy without entropy= -0.668521502364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1713213E-04 (-0.7118903E-05) number of electron 560.0000011 magnetization augmentation part 34.7501770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4333 1.0089 1.8578 free energy = -0.668521485232E+03 energy without entropy= -0.668521485232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1817578E-05 (-0.5430175E-05) number of electron 560.0000011 magnetization augmentation part 34.7501770 magnetization free energy = -0.668521483414E+03 energy without entropy= -0.668521483414E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8500 2 -38.4040 3 -38.8134 4 -38.8134 5 -37.9250 6 -39.4137 7 -38.5927 8 -38.5927 9 -43.2005 10 -43.2005 11 -43.6255 12 -43.6255 13 -43.7999 14 -43.8865 15 -43.3430 16 -43.3430 17 -98.1102 18 -98.1102 19 -97.8038 20 -97.8038 21 -99.0722 22 -99.0722 23 -98.7198 24 -98.7198 25 -97.1488 26 -96.8840 27 -96.6827 28 -96.6827 29 -98.1106 30 -97.4638 31 -96.4885 32 -96.4885 33 -77.8259 34 -77.8259 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-.459E-05 0.115E-12 -.204E-04 ----------------------------------------------------------------------------------------------- -.147E+02 0.454E-10 0.624E+02 -.341E-12 0.115E-12 -.559E-11 0.147E+02 0.000E+00 -.623E+02 -.111E-01 -.197E-11 -.463E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13255 8.02780 3.73522 0.003193 0.000000 0.007654 4.54785 8.02780 6.46395 -0.001539 0.000000 0.007169 5.45232 13.33350 6.33283 -0.001549 -0.002570 -0.000034 5.45232 2.72210 6.33283 -0.001549 0.002570 -0.000034 1.47008 0.00000 8.17862 -0.003999 0.000000 -0.006493 3.02374 0.00000 3.28260 0.000199 0.000000 0.001126 3.13882 4.75442 4.48119 0.003447 0.000671 0.004964 3.13882 11.30118 4.48119 0.003447 -0.000671 0.004964 8.88341 11.91449 5.26689 -0.004532 0.006227 -0.004106 8.88341 4.14111 5.26689 -0.004532 -0.006227 -0.004106 2.02045 3.48190 1.47348 0.002176 0.013604 -0.008840 2.02045 12.57370 1.47348 0.002176 -0.013604 -0.008840 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14.19694 4.02647 -0.001843 0.002001 0.001140 7.72403 3.05480 3.06530 0.007918 0.003007 0.005348 7.72403 13.00080 3.06530 0.007918 -0.003007 0.005348 5.47600 0.00000 5.15496 0.002984 0.000000 0.002795 4.11482 0.00000 5.94902 -0.013650 0.000000 0.003341 ----------------------------------------------------------------------------------- total drift: 0.041557 0.000000 0.021115 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6073782257 eV energy without entropy= -677.6073782257 energy(sigma->0) = -677.60737823 d Force = 0.5342821E-03[ 0.445E-03, 0.623E-03] d Energy = 0.5898162E-03-0.555E-04 d Force = 0.2117158E+01[ 0.212E+01, 0.212E+01] d Ewald = 0.2117157E+01 0.106E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000590 1 .order -0.000534 -0.000623 -0.000445 (g-gl).g = 0.304E-02 g.g = 0.308E-02 gl.gl = 0.276E-02 g(Force) = 0.308E-02 g(Stress)= 0.000E+00 ortho =-0.216E-03 gamma = 1.09868 trial = 0.21918 opt step = 0.76617 (harmonic = 0.76617) maximal distance =0.00329387 next E = -677.607878 (d E = -0.00109) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1131640E-02 (-0.7983567E-01) number of electron 560.0000010 magnetization augmentation part 34.7507820 magnetization free energy = -0.668520353592E+03 energy without entropy= -0.668520353592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1671950E-02 (-0.1870366E-02) number of electron 560.0000010 magnetization augmentation part 34.7514094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9742 0.9742 free energy = -0.668522025542E+03 energy without entropy= -0.668522025542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1113594E-03 (-0.4441706E-04) number of electron 560.0000010 magnetization augmentation part 34.7508183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4305 1.0145 1.8465 free energy = -0.668521914182E+03 energy without entropy= -0.668521914182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2201382E-04 (-0.3394001E-04) number of electron 560.0000010 magnetization augmentation part 34.7505804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 2.0750 0.9509 0.9509 free energy = -0.668521892168E+03 energy without entropy= -0.668521892168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3100315E-05 (-0.6395661E-05) number of electron 560.0000010 magnetization augmentation part 34.7505804 magnetization free energy = -0.668521889068E+03 energy without entropy= -0.668521889068E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8507 2 -38.4035 3 -38.8158 4 -38.8158 5 -37.9212 6 -39.4118 7 -38.5951 8 -38.5951 9 -43.2014 10 -43.2014 11 -43.6299 12 -43.6299 13 -43.7974 14 -43.8825 15 -43.3458 16 -43.3458 17 -98.1108 18 -98.1108 19 -97.7999 20 -97.7999 21 -99.0732 22 -99.0732 23 -98.7211 24 -98.7211 25 -97.1459 26 -96.8855 27 -96.6822 28 -96.6822 29 -98.1084 30 -97.4628 31 -96.4887 32 -96.4887 33 -77.8245 34 -77.8245 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117 -41.6394 118 -41.6394 119 -41.4527 120 -41.4527 121 -42.4474 122 -42.4474 123 -42.9882 124 -42.9882 125 -42.8690 126 -42.8690 127 -42.4054 128 -42.4054 129 -42.4261 130 -42.3654 E-fermi : -3.1794 XC(G=0): -4.2158 alpha+bet : -3.3226 Fermi energy: -3.1793564216 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1366 2.00000 2 -31.5741 2.00000 3 -31.5426 2.00000 4 -31.5419 2.00000 5 -31.3511 2.00000 6 -31.3510 2.00000 7 -31.1283 2.00000 8 -30.6486 2.00000 9 -27.5346 2.00000 10 -27.5252 2.00000 11 -27.0749 2.00000 12 -27.0681 2.00000 13 -26.4997 2.00000 14 -26.4995 2.00000 15 -26.1668 2.00000 16 -26.1666 2.00000 17 -24.4686 2.00000 18 -24.3857 2.00000 19 -24.1542 2.00000 20 -24.1502 2.00000 21 -24.0627 2.00000 22 -24.0494 2.00000 23 -23.7382 2.00000 24 -23.7380 2.00000 25 -23.6452 2.00000 26 -23.5820 2.00000 27 -23.5097 2.00000 28 -23.4930 2.00000 29 -23.4155 2.00000 30 -23.3696 2.00000 31 -23.3151 2.00000 32 -23.3036 2.00000 33 -23.2746 2.00000 34 -23.2582 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0.593E+00 0.234E-03 0.110E-12 -.164E-03 ----------------------------------------------------------------------------------------------- -.150E+02 0.615E-10 0.623E+02 0.696E-12 -.144E-12 0.214E-11 0.150E+02 0.000E+00 -.621E+02 0.214E-01 -.592E-11 -.123E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13255 8.02780 3.73659 0.005647 0.000000 0.006034 4.54791 8.02780 6.46431 -0.002745 0.000000 0.010065 5.45310 13.33354 6.33256 -0.004282 -0.002642 -0.000007 5.45310 2.72206 6.33256 -0.004282 0.002642 -0.000007 1.47011 0.00000 8.17798 -0.006375 0.000000 -0.007544 3.02417 0.00000 3.28133 0.000817 0.000000 0.001327 3.13860 4.75381 4.47997 0.005128 0.002988 0.010661 3.13860 11.30179 4.47997 0.005128 -0.002988 0.010661 8.88344 11.91468 5.26698 -0.003781 0.009099 -0.004313 8.88344 4.14092 5.26698 -0.003781 -0.009099 -0.004313 2.02057 3.48176 1.47251 -0.004430 0.015738 -0.006224 2.02057 12.57384 1.47251 -0.004430 -0.015738 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0.000679 8.00635 14.19627 4.02626 -0.003211 0.006241 0.000679 7.72406 3.05545 3.06483 0.009546 0.001235 0.007211 7.72406 13.00015 3.06483 0.009546 -0.001235 0.007211 5.47609 0.00000 5.15435 0.003615 0.000000 -0.005372 4.11487 0.00000 5.94940 0.002782 0.000000 0.001420 ----------------------------------------------------------------------------------- total drift: 0.032879 0.000000 0.028090 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6081291398 eV energy without entropy= -677.6081291398 energy(sigma->0) = -677.60812914 d Force = 0.6880508E-03[ 0.265E-03, 0.111E-02] d Energy = 0.7509142E-03-0.629E-04 d Force = 0.5288801E+01[ 0.529E+01, 0.529E+01] d Ewald = 0.5288801E+01-0.946E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3954132E-03 (-0.1439576E-01) number of electron 560.0000010 magnetization augmentation part 34.7505814 magnetization free energy = -0.668522287582E+03 energy without entropy= -0.668522287582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2959980E-03 (-0.3366075E-03) number of electron 560.0000010 magnetization augmentation part 34.7508136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9134 0.9134 free energy = -0.668522583580E+03 energy without entropy= -0.668522583580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1627683E-04 (-0.7953578E-05) number of electron 560.0000010 magnetization augmentation part 34.7506673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 1.0029 1.7194 free energy = -0.668522567303E+03 energy without entropy= -0.668522567303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2601344E-05 (-0.6314344E-05) number of electron 560.0000010 magnetization augmentation part 34.7506673 magnetization free energy = -0.668522564701E+03 energy without entropy= -0.668522564701E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8511 2 -38.4023 3 -38.8164 4 -38.8164 5 -37.9204 6 -39.4114 7 -38.5955 8 -38.5955 9 -43.2006 10 -43.2006 11 -43.6305 12 -43.6305 13 -43.7964 14 -43.8832 15 -43.3450 16 -43.3450 17 -98.1103 18 -98.1103 19 -97.7992 20 -97.7992 21 -99.0730 22 -99.0730 23 -98.7212 24 -98.7212 25 -97.1452 26 -96.8845 27 -96.6818 28 -96.6818 29 -98.1086 30 -97.4658 31 -96.4884 32 -96.4884 33 -77.8249 34 -77.8249 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-.816E+02 0.333E-15 0.383E+02 0.810E+01 0.000E+00 0.589E+00 -.543E-04 -.263E-12 -.174E-04 ----------------------------------------------------------------------------------------------- -.147E+02 0.321E-10 0.622E+02 0.483E-12 0.226E-12 0.600E-11 0.148E+02 0.000E+00 -.621E+02 -.137E-01 0.676E-13 -.612E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13259 8.02780 3.73718 0.006221 0.000000 0.005321 4.54792 8.02780 6.46454 -0.003054 0.000000 0.011472 5.45337 13.33353 6.33246 -0.004494 -0.002884 0.000310 5.45337 2.72207 6.33246 -0.004494 0.002884 0.000310 1.47007 0.00000 8.17767 -0.006539 0.000000 -0.008153 3.02434 0.00000 3.28084 0.000304 0.000000 0.002308 3.13855 4.75360 4.47958 0.004893 0.003665 0.011590 3.13855 11.30200 4.47958 0.004893 -0.003665 0.011590 8.88343 11.91483 5.26698 -0.003229 0.009018 -0.003391 8.88343 4.14077 5.26698 -0.003229 -0.009018 -0.003391 2.02058 3.48184 1.47208 -0.005845 0.016564 -0.004884 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8.00618 1.85955 4.02619 -0.002075 -0.001991 -0.001080 8.00618 14.19605 4.02619 -0.002075 0.001991 -0.001080 7.72415 3.05572 3.06471 0.005051 0.002853 0.001913 7.72415 12.99988 3.06471 0.005051 -0.002853 0.001913 5.47616 0.00000 5.15406 0.002255 0.000000 -0.005408 4.11491 0.00000 5.94956 0.006630 0.000000 0.000257 ----------------------------------------------------------------------------------- total drift: 0.041925 0.000000 0.021048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6089090479 eV energy without entropy= -677.6089090479 energy(sigma->0) = -677.60890905 d Force = 0.7486370E-03[ 0.635E-03, 0.862E-03] d Energy = 0.7799080E-03-0.313E-04 d Force = 0.3068044E+01[ 0.307E+01, 0.307E+01] d Ewald = 0.3068045E+01-0.298E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000780 1 .order -0.000749 -0.000862 -0.000635 (g-gl).g = 0.401E-02 g.g = 0.459E-02 gl.gl = 0.308E-02 g(Force) = 0.459E-02 g(Stress)= 0.000E+00 ortho = 0.485E-03 gamma = 1.29994 trial = 0.16515 opt step = 0.62669 (harmonic = 0.62669) maximal distance =0.00406475 next E = -677.609765 (d E = -0.00164) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1042862E-02 (-0.1128850E+00) number of electron 560.0000009 magnetization augmentation part 34.7502645 magnetization free energy = -0.668521524441E+03 energy without entropy= -0.668521524441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2304760E-02 (-0.2631664E-02) number of electron 560.0000009 magnetization augmentation part 34.7509814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9067 0.9067 free energy = -0.668523829201E+03 energy without entropy= -0.668523829201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1433759E-03 (-0.6470826E-04) number of electron 560.0000009 magnetization augmentation part 34.7504862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3462 1.0087 1.6837 free energy = -0.668523685825E+03 energy without entropy= -0.668523685825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3964407E-04 (-0.5153338E-04) number of electron 560.0000009 magnetization augmentation part 34.7500082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2719 1.9778 0.9190 0.9190 free energy = -0.668523646181E+03 energy without entropy= -0.668523646181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4806498E-05 (-0.9551746E-05) number of electron 560.0000009 magnetization augmentation part 34.7500082 magnetization free energy = -0.668523641374E+03 energy without entropy= -0.668523641374E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8510 2 -38.3988 3 -38.8171 4 -38.8171 5 -37.9210 6 -39.4114 7 -38.5958 8 -38.5958 9 -43.1975 10 -43.1975 11 -43.6313 12 -43.6313 13 -43.7929 14 -43.8864 15 -43.3426 16 -43.3426 17 -98.1093 18 -98.1093 19 -97.7970 20 -97.7970 21 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0.003306 0.91212 9.99635 5.98843 0.001779 0.013731 -0.000113 0.91212 6.05925 5.98843 0.001779 -0.013731 -0.000113 1.32911 11.17355 6.97988 0.010236 0.009966 0.006053 1.32911 4.88205 6.97988 0.010236 -0.009966 0.006053 2.43898 8.02780 3.67206 0.005310 0.000000 0.006272 3.70091 8.02780 2.66759 -0.021649 0.000000 -0.000590 8.31078 0.00000 0.05834 -0.006331 0.000000 0.007814 7.13645 0.00000 21.95634 0.004640 0.000000 -0.002717 5.81796 0.00000 9.61867 -0.001101 0.000000 0.009740 4.37040 0.00000 10.17921 -0.008733 0.000000 0.001246 1.75094 2.25837 3.98974 0.000850 -0.003039 0.003828 1.75094 13.79723 3.98974 0.000850 0.003039 0.003828 0.41325 2.39706 3.11734 0.007721 0.000142 0.002718 0.41325 13.65854 3.11734 0.007721 -0.000142 0.002718 4.40371 5.59722 0.66229 -0.002246 -0.004155 -0.000310 4.40371 10.45838 0.66229 -0.002246 0.004155 -0.000310 5.21334 6.68056 1.32741 0.006849 0.002881 -0.000086 5.21334 9.37504 1.32741 0.006849 -0.002881 -0.000086 1.71979 1.48267 22.93065 0.004303 0.007329 -0.001685 1.71979 14.57293 22.93065 0.004303 -0.007329 -0.001685 3.24929 1.88591 0.10271 -0.001108 0.004301 -0.002172 3.24929 14.16969 0.10271 -0.001108 -0.004301 -0.002172 8.00571 1.86015 4.02598 0.001690 0.010390 -0.006308 8.00571 14.19545 4.02598 0.001690 -0.010390 -0.006308 7.72439 3.05647 3.06435 -0.007233 0.007555 -0.013140 7.72439 12.99913 3.06435 -0.007233 -0.007555 -0.013140 5.47634 0.00000 5.15326 -0.001108 0.000000 -0.006666 4.11503 0.00000 5.95001 0.018039 0.000000 -0.003357 ----------------------------------------------------------------------------------- total drift: 0.018822 -0.000000 0.020691 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6102735377 eV energy without entropy= -677.6102735377 energy(sigma->0) = -677.61027354 d Force = 0.1288928E-02[ 0.803E-03, 0.177E-02] d Energy = 0.1364490E-02-0.756E-04 d Force = 0.8585346E+01[ 0.859E+01, 0.858E+01] d Ewald = 0.8585348E+01-0.204E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9897429E-02 (-0.4505791E+00) number of electron 560.0000007 magnetization augmentation part 34.7496213 magnetization free energy = -0.668513748752E+03 energy without entropy= -0.668513748752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9283827E-02 (-0.1051315E-01) number of electron 560.0000007 magnetization augmentation part 34.7514063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9077 0.9077 free energy = -0.668523032579E+03 energy without entropy= -0.668523032579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5686245E-03 (-0.2543744E-03) number of electron 560.0000007 magnetization augmentation part 34.7500881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 1.0114 1.6920 free energy = -0.668522463955E+03 energy without entropy= -0.668522463955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1667883E-03 (-0.2007523E-03) number of electron 560.0000007 magnetization augmentation part 34.7489655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2708 1.9746 0.9190 0.9190 free energy = -0.668522297166E+03 energy without entropy= -0.668522297166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2011775E-04 (-0.3715979E-04) number of electron 560.0000007 magnetization augmentation part 34.7491652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 2.3501 1.0092 1.0092 0.8335 free energy = -0.668522277048E+03 energy without entropy= -0.668522277048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5362839E-05 (-0.9130962E-05) number of electron 560.0000007 magnetization augmentation part 34.7491652 magnetization free energy = -0.668522282411E+03 energy without entropy= -0.668522282411E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1252184 Edisp (eV): -9.08719 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 94441.10864 93992.83657************ -0.00000 -0.00000 971.22491 Hartree103542.37233103672.50241-92589.23999 0.00000 -0.00000 575.84011 E(xc) -2504.91240 -2507.83673 -2507.09275 -0.00000 0.00000 3.30202 Local ************************191037.94858 -0.00000 -0.00000 -1436.84721 n-local -662.96185 -681.26095 -677.02732 -0.00000 -0.00000 -3.80779 augment 149.74937 163.55104 161.36197 0.00000 0.00000 -6.29004 Kinetic 10105.05980 10327.02154 10266.69836 -0.00000 0.00000 -104.01919 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.55499 -9.37156 -8.12327 0.00000 -0.00000 0.25857 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3.11745 0.051955 -0.002232 -0.007117 4.40668 5.59711 0.66193 -0.011622 -0.017121 -0.001905 4.40668 10.45849 0.66193 -0.011622 0.017121 -0.001905 5.21632 6.68012 1.32575 0.008527 0.008424 0.002226 5.21632 9.37548 1.32575 0.008527 -0.008424 0.002226 1.71934 1.48035 22.93020 0.027279 0.043854 -0.000867 1.71934 14.57525 22.93020 0.027279 -0.043854 -0.000867 3.24903 1.88409 0.10115 -0.005484 0.013199 -0.002256 3.24903 14.17151 0.10115 -0.005484 -0.013199 -0.002256 8.00477 1.86136 4.02556 0.008706 0.034711 -0.016187 8.00477 14.19424 4.02556 0.008706 -0.034711 -0.016187 7.72487 3.05797 3.06365 -0.032187 0.017043 -0.043370 7.72487 12.99763 3.06365 -0.032187 -0.017043 -0.043370 5.47670 0.00000 5.15167 -0.008450 0.000000 -0.008409 4.11527 0.00000 5.95090 0.040510 0.000000 -0.010580 ----------------------------------------------------------------------------------- total drift: 0.021156 0.000000 0.017983 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6094740324 eV energy without entropy= -677.6094740324 energy(sigma->0) = -677.60947403 d Force =-0.8883928E-03[-0.338E-02, 0.161E-02] d Energy =-0.7995053E-03-0.889E-04 d Force = 0.1722085E+02[ 0.173E+02, 0.172E+02] d Ewald = 0.1722085E+02 0.207E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2408474E-02 (-0.2070367E+00) number of electron 560.0000008 magnetization augmentation part 34.7499098 magnetization free energy = -0.668519868574E+03 energy without entropy= -0.668519868574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4186668E-02 (-0.4743260E-02) number of electron 560.0000008 magnetization augmentation part 34.7495309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8950 0.8950 free energy = -0.668524055242E+03 energy without entropy= -0.668524055242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2538691E-03 (-0.1146764E-03) number of electron 560.0000008 magnetization augmentation part 34.7496796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3407 1.0214 1.6600 free energy = -0.668523801373E+03 energy without entropy= -0.668523801373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7701207E-04 (-0.9222546E-04) number of electron 560.0000008 magnetization augmentation part 34.7500956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 1.9713 0.9158 0.9158 free energy = -0.668523724361E+03 energy without entropy= -0.668523724361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7123665E-05 (-0.1695023E-04) number of electron 560.0000008 magnetization augmentation part 34.7500399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2928 2.3354 0.9999 0.9999 0.8360 free energy = -0.668523717238E+03 energy without entropy= -0.668523717238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2294888E-05 (-0.4098776E-05) number of electron 560.0000008 magnetization augmentation part 34.7500399 magnetization free energy = -0.668523719532E+03 energy without entropy= -0.668523719532E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8496 2 -38.3944 3 -38.8168 4 -38.8168 5 -37.9222 6 -39.4118 7 -38.5950 8 -38.5950 9 -43.1934 10 -43.1934 11 -43.6323 12 -43.6323 13 -43.7893 14 -43.8901 15 -43.3396 16 -43.3396 17 -98.1080 18 -98.1080 19 -97.7942 20 -97.7942 21 -99.0713 22 -99.0713 23 -98.7214 24 -98.7214 25 -97.1388 26 -96.8771 27 -96.6801 28 -96.6801 29 -98.1095 30 -97.4822 31 -96.4838 32 -96.4838 33 -77.8323 34 -77.8323 35 -77.7006 36 -77.7006 37 -77.7508 38 -77.7508 39 -77.5220 40 -77.5220 41 -77.2794 42 -77.2794 43 -77.2814 44 -77.2814 45 -77.9397 46 -77.9397 47 -77.3510 48 -77.3510 49 -78.9505 50 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0.617E+02 -.625E-12 -.347E-12 -.503E-11 0.137E+02 0.000E+00 -.617E+02 -.877E-02 0.271E-11 0.368E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13281 8.02780 3.73989 0.007163 0.000000 0.003435 4.54794 8.02780 6.46556 -0.004130 0.000000 0.016015 5.45462 13.33350 6.33197 -0.007275 -0.004426 0.000777 5.45462 2.72210 6.33197 -0.007275 0.004426 0.000777 1.46989 0.00000 8.17624 -0.007800 0.000000 -0.012005 3.02513 0.00000 3.27858 -0.000128 0.000000 0.006992 3.13834 4.75262 4.47777 0.005850 0.008675 0.017051 3.13834 11.30298 4.47777 0.005850 -0.008675 0.017051 8.88336 11.91551 5.26699 -0.000917 0.007378 0.000909 8.88336 4.14009 5.26699 -0.000917 -0.007378 0.000909 2.02064 3.48217 1.47009 -0.011533 0.021654 0.002189 2.02064 12.57343 1.47009 -0.011533 -0.021654 0.002189 1.34290 8.02780 1.32820 0.025085 0.000000 0.010113 6.04552 0.00000 1.41107 0.008949 0.000000 0.000681 6.54173 11.83993 9.28985 -0.021180 0.017881 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-0.022593 5.47645 0.00000 5.15275 -0.003648 0.000000 -0.006879 4.11510 0.00000 5.95030 0.025065 0.000000 -0.005806 ----------------------------------------------------------------------------------- total drift: 0.014463 -0.000000 0.030885 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6105341587 eV energy without entropy= -677.6105341587 energy(sigma->0) = -677.61053416 d Force = 0.1066350E-02[-0.161E-03, 0.229E-02] d Energy = 0.1060126E-02 0.622E-05 d Force =-0.1168385E+02[-0.117E+02,-0.117E+02] d Ewald =-0.1168385E+02-0.253E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2731181E-03 (-0.1419139E-01) number of electron 560.0000008 magnetization augmentation part 34.7499101 magnetization free energy = -0.668523990356E+03 energy without entropy= -0.668523990356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2887481E-03 (-0.3292235E-03) number of electron 560.0000008 magnetization augmentation part 34.7502279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 0.9145 free energy = -0.668524279104E+03 energy without entropy= -0.668524279104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1744249E-04 (-0.7811302E-05) number of electron 560.0000008 magnetization augmentation part 34.7500005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 1.0547 1.6057 free energy = -0.668524261661E+03 energy without entropy= -0.668524261661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3585177E-05 (-0.5992570E-05) number of electron 560.0000008 magnetization augmentation part 34.7500005 magnetization free energy = -0.668524258076E+03 energy without entropy= -0.668524258076E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8501 2 -38.3943 3 -38.8175 4 -38.8175 5 -37.9208 6 -39.4115 7 -38.5953 8 -38.5953 9 -43.1934 10 -43.1934 11 -43.6317 12 -43.6317 13 -43.7892 14 -43.8903 15 -43.3401 16 -43.3401 17 -98.1081 18 -98.1081 19 -97.7954 20 -97.7954 21 -99.0710 22 -99.0710 23 -98.7210 24 -98.7210 25 -97.1387 26 -96.8774 27 -96.6802 28 -96.6802 29 -98.1097 30 -97.4830 31 -96.4835 32 -96.4835 33 -77.8322 34 -77.8322 35 -77.7023 36 -77.7023 37 -77.7523 38 -77.7523 39 -77.5186 40 -77.5186 41 -77.2815 42 -77.2815 43 -77.2828 44 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-0.008774 7.72457 3.05726 3.06391 -0.011991 0.008882 -0.019443 7.72457 12.99834 3.06391 -0.011991 -0.008882 -0.019443 5.47650 0.00000 5.15244 -0.006040 0.000000 -0.003569 4.11525 0.00000 5.95043 0.020674 0.000000 -0.007537 ----------------------------------------------------------------------------------- total drift: 0.019594 0.000000 0.025325 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6110947878 eV energy without entropy= -677.6110947878 energy(sigma->0) = -677.61109479 d Force = 0.5441699E-03[ 0.436E-03, 0.652E-03] d Energy = 0.5606291E-03-0.165E-04 d Force = 0.3283469E+01[ 0.328E+01, 0.328E+01] d Ewald = 0.3283468E+01 0.133E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000561 1 .order -0.000544 -0.000652 -0.000436 (g-gl).g = 0.850E-02 g.g = 0.700E-02 gl.gl = 0.459E-02 g(Force) = 0.700E-02 g(Stress)= 0.000E+00 ortho = 0.258E-03 gamma = 1.85213 trial = 0.08718 opt step = 0.26379 (harmonic = 0.26379) maximal distance =0.00324775 next E = -677.611520 (d E = -0.00099) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3877412E-03 (-0.5861813E-01) number of electron 560.0000007 magnetization augmentation part 34.7498340 magnetization free energy = -0.668523873920E+03 energy without entropy= -0.668523873920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1218647E-02 (-0.1382741E-02) number of electron 560.0000007 magnetization augmentation part 34.7505823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9292 0.9292 free energy = -0.668525092567E+03 energy without entropy= -0.668525092567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7203911E-04 (-0.3322487E-04) number of electron 560.0000007 magnetization augmentation part 34.7500491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 1.0303 1.6722 free energy = -0.668525020528E+03 energy without entropy= -0.668525020528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1441372E-04 (-0.2570712E-04) number of electron 560.0000007 magnetization augmentation part 34.7496800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 1.9037 0.9883 0.9883 free energy = -0.668525006114E+03 energy without entropy= -0.668525006114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2650318E-05 (-0.5241785E-05) number of electron 560.0000007 magnetization augmentation part 34.7496800 magnetization free energy = -0.668525003464E+03 energy without entropy= -0.668525003464E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8510 2 -38.3938 3 -38.8192 4 -38.8192 5 -37.9169 6 -39.4107 7 -38.5958 8 -38.5958 9 -43.1926 10 -43.1926 11 -43.6301 12 -43.6301 13 -43.7884 14 -43.8914 15 -43.3409 16 -43.3409 17 -98.1078 18 -98.1078 19 -97.7977 20 -97.7977 21 -99.0703 22 -99.0703 23 -98.7202 24 -98.7202 25 -97.1377 26 -96.8776 27 -96.6800 28 -96.6800 29 -98.1102 30 -97.4853 31 -96.4823 32 -96.4823 33 -77.8349 34 -77.8349 35 -77.7055 36 -77.7055 37 -77.7540 38 -77.7540 39 -77.5106 40 -77.5106 41 -77.2839 42 -77.2839 43 -77.2895 44 -77.2895 45 -77.9410 46 -77.9410 47 -77.3488 48 -77.3488 49 -78.9479 50 -79.8220 51 -78.7434 52 -78.7434 53 -77.0169 54 -77.0169 55 -78.5992 56 -78.5992 57 -78.7169 58 -78.7169 59 -78.9812 60 -78.5340 61 -78.5340 62 -78.4729 63 -78.4729 64 -78.5963 65 -78.5963 66 -78.8160 67 -78.8160 68 -78.6657 69 -78.6657 70 -78.1226 71 -78.1226 72 -78.7436 73 -78.7436 74 -78.1177 75 -78.1177 76 -79.9447 77 -76.8092 78 -79.2362 79 -79.2362 80 -77.7084 81 -77.7084 82 -79.4260 83 -79.4260 84 -79.4966 85 -79.4966 86 -78.5573 87 -42.8703 88 -41.8535 89 -42.4714 90 -43.8859 91 -41.6201 92 -41.6201 93 -42.1426 94 -42.1426 95 -40.8323 96 -40.8323 97 -40.8940 98 -40.8940 99 -41.8632 100 -41.8632 101 -41.5608 102 -41.5608 103 -42.1244 104 -42.1244 105 -41.4793 106 -41.4793 107 -42.0592 108 -42.5988 109 -42.4837 110 -44.0124 111 -40.8975 112 -40.7614 113 -41.9186 114 -41.9186 115 -42.6889 116 -42.6889 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14.19419 4.02550 0.000254 -0.006566 -0.007204 7.72461 3.05788 3.06347 -0.005536 0.005464 -0.012809 7.72461 12.99772 3.06347 -0.005536 -0.005464 -0.012809 5.47660 0.00000 5.15182 -0.010943 0.000000 0.003080 4.11555 0.00000 5.95070 0.011221 0.000000 -0.011131 ----------------------------------------------------------------------------------- total drift: 0.009088 0.000000 0.026038 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6118831146 eV energy without entropy= -677.6118831146 energy(sigma->0) = -677.61188311 d Force = 0.7408470E-03[ 0.597E-03, 0.884E-03] d Energy = 0.7883268E-03-0.475E-04 d Force = 0.6658991E+01[ 0.666E+01, 0.665E+01] d Ewald = 0.6658992E+01-0.849E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4438309E-02 (-0.2338067E+00) number of electron 560.0000006 magnetization augmentation part 34.7497307 magnetization free energy = -0.668520567805E+03 energy without entropy= -0.668520567805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4890670E-02 (-0.5493558E-02) number of electron 560.0000006 magnetization augmentation part 34.7513689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9277 0.9277 free energy = -0.668525458475E+03 energy without entropy= -0.668525458475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2780605E-03 (-0.1286107E-03) number of electron 560.0000006 magnetization augmentation part 34.7501277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 1.0357 1.6759 free energy = -0.668525180415E+03 energy without entropy= -0.668525180415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6393730E-04 (-0.9734939E-04) number of electron 560.0000006 magnetization augmentation part 34.7493270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2930 1.9032 0.9879 0.9879 free energy = -0.668525116478E+03 energy without entropy= -0.668525116478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1075444E-04 (-0.1973427E-04) number of electron 560.0000006 magnetization augmentation part 34.7495004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 2.3899 1.0474 1.0474 0.8210 free energy = -0.668525105723E+03 energy without entropy= -0.668525105723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.5461327E-05 (-0.4099349E-05) number of electron 560.0000006 magnetization augmentation part 34.7495004 magnetization free energy = -0.668525111185E+03 energy without entropy= -0.668525111185E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8526 2 -38.3928 3 -38.8225 4 -38.8225 5 -37.9086 6 -39.4091 7 -38.5967 8 -38.5967 9 -43.1907 10 -43.1907 11 -43.6267 12 -43.6267 13 -43.7867 14 -43.8941 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0.016365 0.029371 -0.000023 1.71944 14.57598 22.92990 0.016365 -0.029371 -0.000023 3.24883 1.88328 0.10022 0.000080 0.012683 0.001456 3.24883 14.17232 0.10022 0.000080 -0.012683 0.001456 8.00435 1.86258 4.02504 -0.005112 -0.008839 -0.004422 8.00435 14.19302 4.02504 -0.005112 0.008839 -0.004422 7.72470 3.05913 3.06259 0.007007 -0.001434 0.000540 7.72470 12.99647 3.06259 0.007007 0.001434 0.000540 5.47679 0.00000 5.15058 -0.021055 0.000000 0.016839 4.11614 0.00000 5.95123 -0.007371 0.000000 -0.018374 ----------------------------------------------------------------------------------- total drift: 0.024117 -0.000000 0.017068 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6120694877 eV energy without entropy= -677.6120694877 energy(sigma->0) = -677.61206949 d Force = 0.1527150E-03[-0.889E-03, 0.119E-02] d Energy = 0.1863731E-03-0.337E-04 d Force = 0.1334524E+02[ 0.134E+02, 0.133E+02] d Ewald = 0.1334524E+02 0.358E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6211537E-03 (-0.4251752E-01) number of electron 560.0000007 magnetization augmentation part 34.7497002 magnetization free energy = -0.668524484570E+03 energy without entropy= -0.668524484570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8767923E-03 (-0.9885886E-03) number of electron 560.0000007 magnetization augmentation part 34.7492249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9157 0.9157 free energy = -0.668525361362E+03 energy without entropy= -0.668525361362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5061261E-04 (-0.2336495E-04) number of electron 560.0000007 magnetization augmentation part 34.7495283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 1.0516 1.6200 free energy = -0.668525310749E+03 energy without entropy= -0.668525310749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9660595E-05 (-0.1804188E-04) number of electron 560.0000007 magnetization augmentation part 34.7497829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 1.8727 0.9827 0.9827 free energy = -0.668525301089E+03 energy without entropy= -0.668525301089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1156099E-05 (-0.3501917E-05) number of electron 560.0000007 magnetization augmentation part 34.7497829 magnetization free energy = -0.668525299933E+03 energy without entropy= -0.668525299933E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8520 2 -38.3939 3 -38.8215 4 -38.8215 5 -37.9098 6 -39.4093 7 -38.5963 8 -38.5963 9 -43.1912 10 -43.1912 11 -43.6276 12 -43.6276 13 -43.7873 14 -43.8934 15 -43.3421 16 -43.3421 17 -98.1065 18 -98.1065 19 -97.8005 20 -97.8005 21 -99.0695 22 -99.0695 23 -98.7194 24 -98.7194 25 -97.1364 26 -96.8780 27 -96.6788 28 -96.6788 29 -98.1106 30 -97.4885 31 -96.4808 32 -96.4808 33 -77.8371 34 -77.8371 35 -77.7084 36 -77.7084 37 -77.7555 38 -77.7555 39 -77.5014 40 -77.5014 41 -77.2882 42 -77.2882 43 -77.2949 44 -77.2949 45 -77.9412 46 -77.9412 47 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0.00000 5.15111 -0.016935 0.000000 0.011111 4.11589 0.00000 5.95100 0.000283 0.000000 -0.015228 ----------------------------------------------------------------------------------- total drift: 0.025732 0.000000 0.015034 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6122258560 eV energy without entropy= -677.6122258560 energy(sigma->0) = -677.61222586 d Force = 0.1841942E-03[-0.112E-04, 0.380E-03] d Energy = 0.1563683E-03 0.278E-04 d Force =-0.5699301E+01[-0.570E+01,-0.570E+01] d Ewald =-0.5699300E+01-0.976E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2346772E-03 (-0.1569060E-01) number of electron 560.0000006 magnetization augmentation part 34.7501616 magnetization free energy = -0.668525535766E+03 energy without entropy= -0.668525535766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3221813E-03 (-0.3587208E-03) number of electron 560.0000006 magnetization augmentation part 34.7506019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9129 0.9129 free energy = -0.668525857947E+03 energy without entropy= -0.668525857947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2021199E-04 (-0.7537384E-05) number of electron 560.0000006 magnetization augmentation part 34.7503229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 1.0149 1.8942 free energy = -0.668525837735E+03 energy without entropy= -0.668525837735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5434486E-05 (-0.6950596E-05) number of electron 560.0000006 magnetization augmentation part 34.7503229 magnetization free energy = -0.668525832301E+03 energy without entropy= -0.668525832301E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8520 2 -38.3946 3 -38.8223 4 -38.8223 5 -37.9109 6 -39.4091 7 -38.5976 8 -38.5976 9 -43.1910 10 -43.1910 11 -43.6292 12 -43.6292 13 -43.7872 14 -43.8918 15 -43.3413 16 -43.3413 17 -98.1071 18 -98.1071 19 -97.8024 20 -97.8024 21 -99.0690 22 -99.0690 23 -98.7184 24 -98.7184 25 -97.1355 26 -96.8791 27 -96.6800 28 -96.6800 29 -98.1094 30 -97.4855 31 -96.4808 32 -96.4808 33 -77.8352 34 -77.8352 35 -77.7080 36 -77.7080 37 -77.7569 38 -77.7569 39 -77.5047 40 -77.5047 41 -77.2899 42 -77.2899 43 -77.2944 44 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----------------------------------------------------------------------------------------------- -.129E+02 -.299E-10 0.612E+02 -.199E-12 -.591E-12 -.104E-11 0.130E+02 0.000E+00 -.612E+02 -.272E-01 0.162E-10 0.966E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13335 8.02780 3.74365 0.008027 0.000000 0.003162 4.54781 8.02780 6.46751 -0.004683 0.000000 0.017793 5.45602 13.33331 6.33134 -0.010531 -0.003532 0.000087 5.45602 2.72229 6.33134 -0.010531 0.003532 0.000087 1.46933 0.00000 8.17386 -0.013710 0.000000 -0.016312 3.02620 0.00000 3.27580 0.000202 0.000000 0.007738 3.13826 4.75163 4.47592 0.004973 0.013575 0.018096 3.13826 11.30397 4.47592 0.004973 -0.013575 0.018096 8.88326 11.91666 5.26701 0.004598 0.002809 -0.001413 8.88326 4.13894 5.26701 0.004598 -0.002809 -0.001413 2.02034 3.48333 1.46751 -0.007948 0.013218 0.002943 2.02034 12.57227 1.46751 -0.007948 -0.013218 0.002943 1.34185 8.02780 1.32733 0.039140 0.000000 0.008472 6.04706 0.00000 1.41026 -0.003219 0.000000 -0.002310 6.53714 11.84388 9.28853 0.015117 0.012584 0.003720 6.53714 4.21172 9.28853 0.015117 -0.012584 0.003720 8.44348 13.18478 8.12544 0.017716 0.017966 0.007731 8.44348 2.87082 8.12544 0.017716 -0.017966 0.007731 3.80176 10.88702 8.16554 0.010965 -0.008160 -0.023217 3.80176 5.16858 8.16554 0.010965 0.008160 -0.023217 0.28234 5.35238 2.17645 0.011394 -0.029106 -0.014386 0.28234 10.70322 2.17645 0.011394 0.029106 -0.014386 5.00435 2.74527 2.16664 -0.025698 0.024443 0.001740 5.00435 13.31033 2.16664 -0.025698 -0.024443 0.001740 1.48627 8.02780 5.37160 -0.004593 0.000000 -0.004506 7.63838 8.02780 6.89398 0.005862 0.000000 0.005857 2.29816 14.11784 5.73677 0.012279 -0.006347 -0.003002 2.29816 1.93776 5.73677 0.012279 0.006347 -0.003002 7.05828 0.00000 3.54622 0.011547 0.000000 0.007121 0.55093 0.00000 0.58886 -0.017898 0.000000 0.003248 5.55487 6.30518 3.57417 -0.001218 -0.000545 -0.000878 5.55487 9.75042 3.57417 -0.001218 0.000545 -0.000878 4.66052 12.02038 8.77195 -0.023048 -0.008474 -0.010659 4.66052 4.03522 8.77195 -0.023048 0.008474 -0.010659 8.38406 11.70691 8.46557 -0.018007 -0.006659 0.007183 8.38406 4.34869 8.46557 -0.018007 0.006659 0.007183 7.09758 13.69178 8.62464 -0.002001 -0.001546 0.000517 7.09758 2.36382 8.62464 -0.002001 0.001546 0.000517 9.55775 13.86907 8.74749 -0.018700 -0.015851 -0.008061 9.55775 2.18653 8.74749 -0.018700 0.015851 -0.008061 4.11767 9.63565 8.89364 0.009166 -0.004643 0.019789 4.11767 6.41995 8.89364 0.009166 0.004643 0.019789 2.38739 11.27048 8.27150 0.004801 0.029191 0.008821 2.38739 4.78512 8.27150 0.004801 -0.029191 0.008821 8.46668 13.33914 6.62662 -0.000592 0.003757 -0.003922 8.46668 2.71646 6.62662 -0.000592 -0.003757 -0.003922 4.23656 10.76768 6.74348 -0.015433 0.019292 -0.013412 4.23656 5.28792 6.74348 -0.015433 -0.019292 -0.013412 8.08225 8.02780 9.84949 -0.028281 0.000000 0.026093 2.44647 8.02780 22.70625 -0.029697 0.000000 -0.009889 7.23887 10.86831 5.70227 -0.001105 -0.006070 -0.007334 7.23887 5.18729 5.70227 -0.001105 0.006070 -0.007334 2.79038 14.09465 9.51433 0.007356 0.003209 0.009417 2.79038 1.96095 9.51433 0.007356 -0.003209 0.009417 6.35732 10.11121 10.21131 0.001122 0.001442 0.004667 6.35732 5.94439 10.21131 0.001122 -0.001442 0.004667 0.83226 10.97820 6.12416 0.007612 -0.011466 0.002172 0.83226 5.07740 6.12416 0.007612 0.011466 0.002172 2.72352 8.02780 2.70806 -0.016066 0.000000 -0.005991 4.01457 3.74829 1.63980 0.013484 -0.014960 -0.001234 4.01457 12.30731 1.63980 0.013484 0.014960 -0.001234 9.55792 4.18035 1.32614 -0.019226 -0.021767 -0.016621 9.55792 11.87525 1.32614 -0.019226 0.021767 -0.016621 1.78879 5.33462 2.28047 0.040131 0.006547 0.016050 1.78879 10.72098 2.28047 0.040131 -0.006547 0.016050 9.51018 6.65286 1.54111 -0.024629 -0.018472 0.021346 9.51018 9.40274 1.54111 -0.024629 0.018472 0.021346 4.71252 1.45132 1.36351 0.011987 -0.010647 -0.002763 4.71252 14.60428 1.36351 0.011987 0.010647 -0.002763 6.38625 3.14601 1.91566 0.008137 0.000378 -0.012596 6.38625 12.90959 1.91566 0.008137 -0.000378 -0.012596 9.26220 5.29224 3.51819 0.003610 0.037482 -0.020724 9.26220 10.76336 3.51819 0.003610 -0.037482 -0.020724 4.70558 2.46638 3.58344 -0.001096 -0.012281 -0.010583 4.70558 13.58922 3.58344 -0.001096 0.012281 -0.010583 7.30664 0.00000 22.90958 0.030553 0.000000 -0.006866 5.31074 0.00000 10.44777 -0.007874 0.000000 -0.003779 1.40423 2.37483 3.02537 -0.013452 0.003526 0.002445 1.40423 13.68077 3.02537 -0.013452 -0.003526 0.002445 4.65813 6.53262 0.53222 0.020718 -0.009465 -0.002041 4.65813 9.52298 0.53222 0.020718 0.009465 -0.002041 2.35455 2.25857 22.91619 -0.001505 -0.007457 0.003600 2.35455 13.79703 22.91619 -0.001505 0.007457 0.003600 8.33173 2.76743 3.80448 -0.000236 0.001371 0.000471 8.33173 13.28817 3.80448 -0.000236 -0.001371 0.000471 5.09115 0.00000 6.05469 0.011700 0.000000 0.004198 9.01115 8.02780 10.14056 -0.017706 0.000000 -0.001080 8.09949 8.02780 8.84479 -0.004368 0.000000 -0.004682 3.42842 8.02780 22.89484 -0.024825 0.000000 0.015670 2.30263 8.02780 21.75012 0.019691 0.000000 -0.006132 6.64068 10.52679 4.95835 -0.003317 0.000166 0.002963 6.64068 5.52881 4.95835 -0.003317 -0.000166 0.002963 7.36432 10.08011 6.29278 0.004815 0.000283 0.008907 7.36432 5.97549 6.29278 0.004815 -0.000283 0.008907 3.52038 13.45787 9.36813 -0.017951 0.010042 -0.008338 3.52038 2.59773 9.36813 -0.017951 -0.010042 -0.008338 1.99019 13.54888 9.37822 0.015908 0.003917 -0.005765 1.99019 2.50672 9.37822 0.015908 -0.003917 -0.005765 7.04962 9.39748 10.15338 -0.009151 -0.002274 0.016532 7.04962 6.65812 10.15338 -0.009151 0.002274 0.016532 5.48821 9.74024 9.85416 -0.006309 0.013138 0.005954 5.48821 6.31536 9.85416 -0.006309 -0.013138 0.005954 0.91259 9.99936 5.98756 0.002901 0.001182 -0.000218 0.91259 6.05624 5.98756 0.002901 -0.001182 -0.000218 1.32932 11.17463 6.98139 0.000507 0.010217 -0.010010 1.32932 4.88097 6.98139 0.000507 -0.010217 -0.010010 2.43919 8.02780 3.67054 0.013846 0.000000 0.000127 3.69972 8.02780 2.66305 -0.002475 0.000000 0.005239 8.31457 0.00000 0.05724 -0.044650 0.000000 0.005608 7.13793 0.00000 21.95573 0.008605 0.000000 0.004992 5.81870 0.00000 9.61807 0.008469 0.000000 0.000739 4.37260 0.00000 10.18161 0.003252 0.000000 0.004978 1.75353 2.25802 3.98929 0.002637 -0.000927 -0.012326 1.75353 13.79758 3.98929 0.002637 0.000927 -0.012326 0.41648 2.39683 3.11742 0.008959 0.002666 -0.006940 0.41648 13.65877 3.11742 0.008959 -0.002666 -0.006940 4.40776 5.59682 0.66173 -0.006204 -0.000240 -0.001767 4.40776 10.45878 0.66173 -0.006204 0.000240 -0.001767 5.21790 6.68012 1.32514 0.012488 0.008480 0.009187 5.21790 9.37548 1.32514 0.012488 -0.008480 0.009187 1.71958 1.48007 22.92996 0.007045 0.015834 0.000331 1.71958 14.57553 22.92996 0.007045 -0.015834 0.000331 3.24887 1.88358 0.10043 0.001341 0.009843 0.001703 3.24887 14.17202 0.10043 0.001341 -0.009843 0.001703 8.00444 1.86235 4.02508 -0.004428 -0.007490 -0.004268 8.00444 14.19325 4.02508 -0.004428 0.007490 -0.004268 7.72469 3.05891 3.06271 0.005960 -0.001371 0.000441 7.72469 12.99669 3.06271 0.005960 0.001371 0.000441 5.47662 0.00000 5.15089 -0.014518 0.000000 0.006804 4.11604 0.00000 5.95101 0.001788 0.000000 -0.014962 ----------------------------------------------------------------------------------- total drift: 0.027918 -0.000000 0.013396 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6128771089 eV energy without entropy= -677.6128771089 energy(sigma->0) = -677.61287711 d Force = 0.6079540E-03[ 0.463E-03, 0.752E-03] d Energy = 0.6512529E-03-0.433E-04 d Force = 0.3617535E+01[ 0.362E+01, 0.362E+01] d Ewald = 0.3617536E+01-0.584E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000651 1 .order -0.000608 -0.000752 -0.000463 (g-gl).g = 0.368E-02 g.g = 0.458E-02 gl.gl = 0.700E-02 g(Force) = 0.458E-02 g(Stress)= 0.000E+00 ortho = 0.742E-04 gamma = 0.52541 trial = 0.16300 opt step = 0.26838 (harmonic = 0.42434) maximal distance =0.00189002 next E = -677.613039 (d E = -0.00081) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9595031E-04 (-0.6585343E-02) number of electron 560.0000006 magnetization augmentation part 34.7504875 magnetization free energy = -0.668525933685E+03 energy without entropy= -0.668525933685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1354543E-03 (-0.1557063E-03) number of electron 560.0000006 magnetization augmentation part 34.7508265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9258 0.9258 free energy = -0.668526069140E+03 energy without entropy= -0.668526069140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8670722E-05 (-0.3420731E-05) number of electron 560.0000006 magnetization augmentation part 34.7508265 magnetization free energy = -0.668526060469E+03 energy without entropy= -0.668526060469E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8519 2 -38.3951 3 -38.8229 4 -38.8229 5 -37.9114 6 -39.4090 7 -38.5983 8 -38.5983 9 -43.1910 10 -43.1910 11 -43.6299 12 -43.6299 13 -43.7872 14 -43.8909 15 -43.3410 16 -43.3410 17 -98.1073 18 -98.1073 19 -97.8025 20 -97.8025 21 -99.0689 22 -99.0689 23 -98.7183 24 -98.7183 25 -97.1349 26 -96.8796 27 -96.6806 28 -96.6806 29 -98.1087 30 -97.4842 31 -96.4805 32 -96.4805 33 -77.8352 34 -77.8352 35 -77.7081 36 -77.7081 37 -77.7562 38 -77.7562 39 -77.5051 40 -77.5051 41 -77.2895 42 -77.2895 43 -77.2974 44 -77.2974 45 -77.9399 46 -77.9399 47 -77.3539 48 -77.3539 49 -78.9410 50 -79.8210 51 -78.7428 52 -78.7428 53 -77.0168 54 -77.0168 55 -78.6006 56 -78.6006 57 -78.7174 58 -78.7174 59 -78.9812 60 -78.5316 61 -78.5316 62 -78.4701 63 -78.4701 64 -78.5940 65 -78.5940 66 -78.8165 67 -78.8165 68 -78.6601 69 -78.6601 70 -78.1220 71 -78.1220 72 -78.7430 73 -78.7430 74 -78.1199 75 -78.1199 76 -79.9473 77 -76.8077 78 -79.2337 79 -79.2337 80 -77.7087 81 -77.7087 82 -79.4257 83 -79.4257 84 -79.4949 85 -79.4949 86 -78.5565 87 -42.8617 88 -41.8404 89 -42.4785 90 -43.8783 91 -41.6216 92 -41.6216 93 -42.1393 94 -42.1393 95 -40.8324 96 -40.8324 97 -40.8971 98 -40.8971 99 -41.8711 100 -41.8711 101 -41.5581 102 -41.5581 103 -42.1359 104 -42.1359 105 -41.4755 106 -41.4755 107 -42.0548 108 -42.6011 109 -42.4936 110 -44.0122 111 -40.9026 112 -40.7549 113 -41.9103 114 -41.9103 115 -42.6955 116 -42.6955 117 -41.6412 118 -41.6412 119 -41.4618 120 -41.4618 121 -42.4441 122 -42.4441 123 -42.9974 124 -42.9974 125 -42.8714 126 -42.8714 127 -42.4039 128 -42.4039 129 -42.4186 130 -42.3586 E-fermi : -3.1901 XC(G=0): -4.2227 alpha+bet : -3.3226 Fermi energy: -3.1900912564 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1340 2.00000 2 -31.5751 2.00000 3 -31.5493 2.00000 4 -31.5486 2.00000 5 -31.3531 2.00000 6 -31.3531 2.00000 7 -31.1198 2.00000 8 -30.6395 2.00000 9 -27.5394 2.00000 10 -27.5298 2.00000 11 -27.0717 2.00000 12 -27.0648 2.00000 13 -26.4946 2.00000 14 -26.4944 2.00000 15 -26.1613 2.00000 16 -26.1611 2.00000 17 -24.4639 2.00000 18 -24.3734 2.00000 19 -24.1498 2.00000 20 -24.1458 2.00000 21 -24.0640 2.00000 22 -24.0504 2.00000 23 -23.7296 2.00000 24 -23.7292 2.00000 25 -23.6379 2.00000 26 -23.5741 2.00000 27 -23.5072 2.00000 28 -23.4895 2.00000 29 -23.4199 2.00000 30 -23.3716 2.00000 31 -23.3093 2.00000 32 -23.3005 2.00000 33 -23.2656 2.00000 34 -23.2476 2.00000 35 -23.2466 2.00000 36 -23.1533 2.00000 37 -23.0435 2.00000 38 -23.0426 2.00000 39 -23.0284 2.00000 40 -22.9781 2.00000 41 -22.9770 2.00000 42 -22.8670 2.00000 43 -22.8580 2.00000 44 -22.8450 2.00000 45 -22.7780 2.00000 46 -22.5166 2.00000 47 -22.5150 2.00000 48 -22.4403 2.00000 49 -22.3936 2.00000 50 -22.3928 2.00000 51 -22.3719 2.00000 52 -22.0546 2.00000 53 -22.0543 2.00000 54 -22.0160 2.00000 55 -22.0140 2.00000 56 -21.9902 2.00000 57 -21.9892 2.00000 58 -21.9161 2.00000 59 -21.9087 2.00000 60 -21.6833 2.00000 61 -21.6760 2.00000 62 -21.4845 2.00000 63 -17.7556 2.00000 64 -17.1476 2.00000 65 -16.7632 2.00000 66 -16.5151 2.00000 67 -16.4341 2.00000 68 -16.3600 2.00000 69 -16.2686 2.00000 70 -16.1053 2.00000 71 -15.6717 2.00000 72 -15.6099 2.00000 73 -15.5880 2.00000 74 -15.1203 2.00000 75 -15.1180 2.00000 76 -15.0910 2.00000 77 -15.0902 2.00000 78 -15.0827 2.00000 79 -15.0776 2.00000 80 -15.0625 2.00000 81 -15.0314 2.00000 82 -15.0257 2.00000 83 -14.9478 2.00000 84 -14.9469 2.00000 85 -14.8789 2.00000 86 -14.8762 2.00000 87 -14.7850 2.00000 88 -14.7836 2.00000 89 -14.6342 2.00000 90 -14.6173 2.00000 91 -14.6048 2.00000 92 -14.2018 2.00000 93 -14.1549 2.00000 94 -14.1437 2.00000 95 -13.2723 2.00000 96 -13.0587 2.00000 97 -13.0037 2.00000 98 -12.8050 2.00000 99 -12.4270 2.00000 100 -12.3952 2.00000 101 -12.2163 2.00000 102 -12.1988 2.00000 103 -12.0792 2.00000 104 -12.0380 2.00000 105 -11.8621 2.00000 106 -11.7454 2.00000 107 -11.7001 2.00000 108 -11.6651 2.00000 109 -11.6063 2.00000 110 -11.5887 2.00000 111 -11.5617 2.00000 112 -11.4507 2.00000 113 -11.2273 2.00000 114 -11.1904 2.00000 115 -11.1181 2.00000 116 -11.0799 2.00000 117 -11.0417 2.00000 118 -10.9930 2.00000 119 -10.9898 2.00000 120 -10.9378 2.00000 121 -10.8189 2.00000 122 -10.7373 2.00000 123 -10.5615 2.00000 124 -10.5538 2.00000 125 -10.4528 2.00000 126 -10.4066 2.00000 127 -10.2880 2.00000 128 -10.2123 2.00000 129 -10.0555 2.00000 130 -10.0423 2.00000 131 -9.9635 2.00000 132 -9.9273 2.00000 133 -9.8828 2.00000 134 -9.8687 2.00000 135 -9.8112 2.00000 136 -9.7876 2.00000 137 -9.7750 2.00000 138 -9.7424 2.00000 139 -9.7092 2.00000 140 -9.7028 2.00000 141 -9.6844 2.00000 142 -9.5597 2.00000 143 -9.5207 2.00000 144 -9.4294 2.00000 145 -9.4200 2.00000 146 -9.3396 2.00000 147 -9.1827 2.00000 148 -9.1795 2.00000 149 -9.1058 2.00000 150 -9.0819 2.00000 151 -9.0512 2.00000 152 -9.0181 2.00000 153 -8.9463 2.00000 154 -8.8890 2.00000 155 -8.8535 2.00000 156 -8.8493 2.00000 157 -8.8351 2.00000 158 -8.7197 2.00000 159 -8.6699 2.00000 160 -8.4775 2.00000 161 -8.4447 2.00000 162 -8.4009 2.00000 163 -8.1235 2.00000 164 -8.0181 2.00000 165 -7.9830 2.00000 166 -7.7263 2.00000 167 -7.6035 2.00000 168 -7.5981 2.00000 169 -7.5187 2.00000 170 -7.4768 2.00000 171 -7.4425 2.00000 172 -7.3540 2.00000 173 -7.2822 2.00000 174 -7.2528 2.00000 175 -7.1951 2.00000 176 -7.1895 2.00000 177 -7.1280 2.00000 178 -7.1012 2.00000 179 -7.0923 2.00000 180 -7.0777 2.00000 181 -7.0314 2.00000 182 -6.9953 2.00000 183 -6.9783 2.00000 184 -6.8926 2.00000 185 -6.8238 2.00000 186 -6.7636 2.00000 187 -6.7552 2.00000 188 -6.7399 2.00000 189 -6.7302 2.00000 190 -6.6585 2.00000 191 -6.6390 2.00000 192 -6.5715 2.00000 193 -6.4962 2.00000 194 -6.4924 2.00000 195 -6.4868 2.00000 196 -6.4656 2.00000 197 -6.4487 2.00000 198 -6.3917 2.00000 199 -6.3853 2.00000 200 -6.3813 2.00000 201 -6.3007 2.00000 202 -6.2836 2.00000 203 -6.2763 2.00000 204 -6.2725 2.00000 205 -6.2202 2.00000 206 -6.1852 2.00000 207 -6.1091 2.00000 208 -6.0620 2.00000 209 -6.0544 2.00000 210 -6.0528 2.00000 211 -6.0078 2.00000 212 -5.9857 2.00000 213 -5.9493 2.00000 214 -5.9355 2.00000 215 -5.8336 2.00000 216 -5.7995 2.00000 217 -5.7840 2.00000 218 -5.7424 2.00000 219 -5.7296 2.00000 220 -5.6742 2.00000 221 -5.6729 2.00000 222 -5.6678 2.00000 223 -5.6017 2.00000 224 -5.5642 2.00000 225 -5.5414 2.00000 226 -5.5045 2.00000 227 -5.4853 2.00000 228 -5.4291 2.00000 229 -5.3696 2.00000 230 -5.3592 2.00000 231 -5.3506 2.00000 232 -5.3257 2.00000 233 -5.2553 2.00000 234 -5.1647 2.00000 235 -5.1618 2.00000 236 -5.1233 2.00000 237 -5.1152 2.00000 238 -5.0638 2.00000 239 -5.0346 2.00000 240 -5.0253 2.00000 241 -5.0194 2.00000 242 -5.0157 2.00000 243 -4.8805 2.00000 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0.000E+00 -.613E+02 -.250E-01 0.494E-12 0.380E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13344 8.02780 3.74404 0.008185 0.000000 0.002578 4.54778 8.02780 6.46778 -0.004621 0.000000 0.017454 5.45611 13.33327 6.33128 -0.010680 -0.003234 0.000327 5.45611 2.72233 6.33128 -0.010680 0.003234 0.000327 1.46922 0.00000 8.17356 -0.013939 0.000000 -0.015885 3.02631 0.00000 3.27556 0.000210 0.000000 0.007519 3.13827 4.75158 4.47581 0.004640 0.014325 0.018460 3.13827 11.30402 4.47581 0.004640 -0.014325 0.018460 8.88327 11.91679 5.26701 0.005176 0.002208 -0.001702 8.88327 4.13881 5.26701 0.005176 -0.002208 -0.001702 2.02027 3.48352 1.46727 -0.007324 0.010769 0.002117 2.02027 12.57208 1.46727 -0.007324 -0.010769 0.002117 1.34194 8.02780 1.32728 0.035083 0.000000 0.008241 6.04721 0.00000 1.41017 -0.003496 0.000000 -0.002708 6.53673 11.84434 9.28840 0.017379 0.010576 0.005049 6.53673 4.21126 9.28840 0.017379 -0.010576 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0.004090 4.11613 0.00000 5.95102 0.002590 0.000000 -0.014939 ----------------------------------------------------------------------------------- total drift: 0.024225 -0.000000 0.025918 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6131820483 eV energy without entropy= -677.6131820483 energy(sigma->0) = -677.61318205 d Force = 0.2786817E-03[ 0.258E-03, 0.300E-03] d Energy = 0.3049393E-03-0.263E-04 d Force = 0.2339990E+01[ 0.234E+01, 0.234E+01] d Ewald = 0.2339988E+01 0.162E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2908136E-03 (-0.2593418E-01) number of electron 560.0000005 magnetization augmentation part 34.7511363 magnetization free energy = -0.668525778326E+03 energy without entropy= -0.668525778326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5122071E-03 (-0.5805191E-03) number of electron 560.0000005 magnetization augmentation part 34.7517525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9458 0.9458 free energy = -0.668526290533E+03 energy without entropy= -0.668526290533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2995865E-04 (-0.1305121E-04) number of electron 560.0000005 magnetization augmentation part 34.7513673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4628 1.0149 1.9107 free energy = -0.668526260574E+03 energy without entropy= -0.668526260574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8896488E-05 (-0.1074523E-04) number of electron 560.0000005 magnetization augmentation part 34.7511290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 2.1825 0.9026 0.9026 free energy = -0.668526251678E+03 energy without entropy= -0.668526251678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5238689E-06 (-0.1994371E-05) number of electron 560.0000005 magnetization augmentation part 34.7511290 magnetization free energy = -0.668526251154E+03 energy without entropy= -0.668526251154E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8520 2 -38.3975 3 -38.8250 4 -38.8250 5 -37.9127 6 -39.4083 7 -38.6012 8 -38.6012 9 -43.1905 10 -43.1905 11 -43.6320 12 -43.6320 13 -43.7872 14 -43.8876 15 -43.3399 16 -43.3399 17 -98.1081 18 -98.1081 19 -97.8057 20 -97.8057 21 -99.0683 22 -99.0683 23 -98.7167 24 -98.7167 25 -97.1342 26 -96.8812 27 -96.6824 28 -96.6824 29 -98.1061 30 -97.4792 31 -96.4810 32 -96.4810 33 -77.8339 34 -77.8339 35 -77.7077 36 -77.7077 37 -77.7577 38 -77.7577 39 -77.5091 40 -77.5091 41 -77.2921 42 -77.2921 43 -77.2988 44 -77.2988 45 -77.9375 46 -77.9375 47 -77.3614 48 -77.3614 49 -78.9367 50 -79.8228 51 -78.7432 52 -78.7432 53 -77.0175 54 -77.0175 55 -78.5979 56 -78.5979 57 -78.7185 58 -78.7185 59 -78.9823 60 -78.5341 61 -78.5341 62 -78.4700 63 -78.4700 64 -78.5946 65 -78.5946 66 -78.8150 67 -78.8150 68 -78.6549 69 -78.6549 70 -78.1180 71 -78.1180 72 -78.7432 73 -78.7432 74 -78.1221 75 -78.1221 76 -79.9481 77 -76.8077 78 -79.2334 79 -79.2334 80 -77.7095 81 -77.7095 82 -79.4256 83 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0.66157 -0.003791 -0.006106 -0.001675 5.21916 6.68015 1.32474 0.011294 0.007233 0.008035 5.21916 9.37545 1.32474 0.011294 -0.007233 0.008035 1.71976 1.47986 22.92980 -0.008995 -0.006197 0.001215 1.71976 14.57574 22.92980 -0.008995 0.006197 0.001215 3.24876 1.88320 0.09991 0.005191 0.006429 0.003497 3.24876 14.17240 0.09991 0.005191 -0.006429 0.003497 8.00412 1.86286 4.02479 -0.007629 -0.018042 -0.002045 8.00412 14.19274 4.02479 -0.007629 0.018042 -0.002045 7.72476 3.05952 3.06222 0.014319 -0.006917 0.010860 7.72476 12.99608 3.06222 0.014319 0.006917 0.010860 5.47645 0.00000 5.15048 -0.009462 0.000000 -0.001793 4.11632 0.00000 5.95103 0.004672 0.000000 -0.014643 ----------------------------------------------------------------------------------- total drift: 0.019626 0.000000 0.025254 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6135260816 eV energy without entropy= -677.6135260816 energy(sigma->0) = -677.61352608 d Force = 0.3457934E-03[ 0.176E-03, 0.515E-03] d Energy = 0.3440333E-03 0.176E-05 d Force = 0.4682657E+01[ 0.468E+01, 0.468E+01] d Ewald = 0.4682656E+01 0.322E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2709091E-02 (-0.1045827E+00) number of electron 560.0000004 magnetization augmentation part 34.7524141 magnetization free energy = -0.668523542587E+03 energy without entropy= -0.668523542587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2180411E-02 (-0.2414940E-02) number of electron 560.0000004 magnetization augmentation part 34.7537445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9200 0.9200 free energy = -0.668525722998E+03 energy without entropy= -0.668525722998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1342361E-03 (-0.5075451E-04) number of electron 560.0000004 magnetization augmentation part 34.7529018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 1.0072 1.9218 free energy = -0.668525588761E+03 energy without entropy= -0.668525588761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3799284E-04 (-0.4728904E-04) number of electron 560.0000004 magnetization augmentation part 34.7523168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3156 2.1031 0.9218 0.9218 free energy = -0.668525550769E+03 energy without entropy= -0.668525550769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4625952E-05 (-0.9210080E-05) number of electron 560.0000004 magnetization augmentation part 34.7523168 magnetization free energy = -0.668525546143E+03 energy without entropy= -0.668525546143E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8521 2 -38.4007 3 -38.8283 4 -38.8283 5 -37.9148 6 -39.4073 7 -38.6054 8 -38.6054 9 -43.1899 10 -43.1899 11 -43.6356 12 -43.6356 13 -43.7872 14 -43.8826 15 -43.3381 16 -43.3381 17 -98.1094 18 -98.1094 19 -97.8102 20 -97.8102 21 -99.0673 22 -99.0673 23 -98.7143 24 -98.7143 25 -97.1322 26 -96.8841 27 -96.6853 28 -96.6853 29 -98.1022 30 -97.4710 31 -96.4811 32 -96.4811 33 -77.8313 34 -77.8313 35 -77.7070 36 -77.7070 37 -77.7594 38 -77.7594 39 -77.5158 40 -77.5158 41 -77.2955 42 -77.2955 43 -77.3024 44 -77.3024 45 -77.9344 46 -77.9344 47 -77.3728 48 -77.3728 49 -78.9278 50 -79.8251 51 -78.7435 52 -78.7435 53 -77.0194 54 -77.0194 55 -78.5948 56 -78.5948 57 -78.7203 58 -78.7203 59 -78.9843 60 -78.5399 61 -78.5399 62 -78.4709 63 -78.4709 64 -78.5952 65 -78.5952 66 -78.8123 67 -78.8123 68 -78.6445 69 -78.6445 70 -78.1110 71 -78.1110 72 -78.7427 73 -78.7427 74 -78.1268 75 -78.1268 76 -79.9499 77 -76.8077 78 -79.2334 79 -79.2334 80 -77.7108 81 -77.7108 82 -79.4257 83 -79.4257 84 -79.4897 85 -79.4897 86 -78.5577 87 -42.8481 88 -41.8108 89 -42.4912 90 -43.8729 91 -41.6281 92 -41.6281 93 -42.1334 94 -42.1334 95 -40.8432 96 -40.8432 97 -40.9098 98 -40.9098 99 -41.8810 100 -41.8810 101 -41.5480 102 -41.5480 103 -42.1592 104 -42.1592 105 -41.4731 106 -41.4731 107 -42.0524 108 -42.6032 109 -42.5208 110 -44.0092 111 -40.9118 112 -40.7529 113 -41.9045 114 -41.9045 115 -42.7153 116 -42.7153 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0.549E+00 -.475E-03 0.638E-13 0.281E-03 ----------------------------------------------------------------------------------------------- -.129E+02 0.434E-10 0.615E+02 0.426E-12 -.409E-12 0.124E-11 0.129E+02 0.000E+00 -.615E+02 -.613E-02 -.355E-11 -.551E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13398 8.02780 3.74639 0.009764 0.000000 0.001358 4.54759 8.02780 6.46939 -0.004298 0.000000 0.018165 5.45667 13.33305 6.33090 -0.009387 -0.001567 0.000618 5.45667 2.72255 6.33090 -0.009387 0.001567 0.000618 1.46853 0.00000 8.17173 -0.013531 0.000000 -0.016113 3.02694 0.00000 3.27413 0.000378 0.000000 0.003179 3.13837 4.75131 4.47517 0.002509 0.016378 0.017702 3.13837 11.30429 4.47517 0.002509 -0.016378 0.017702 8.88332 11.91759 5.26701 0.007832 -0.002318 -0.004452 8.88332 4.13801 5.26701 0.007832 0.002318 -0.004452 2.01986 3.48465 1.46583 -0.004157 -0.003843 -0.003415 2.01986 12.57095 1.46583 -0.004157 0.003843 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0.001146 8.00368 14.19205 4.02439 -0.011846 0.032079 0.001146 7.72485 3.06033 3.06156 0.025321 -0.014350 0.024792 7.72485 12.99527 3.06156 0.025321 0.014350 0.024792 5.47623 0.00000 5.14992 -0.003028 0.000000 -0.013252 4.11670 0.00000 5.95106 0.008193 0.000000 -0.014011 ----------------------------------------------------------------------------------- total drift: 0.021333 0.000000 0.030449 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6131268588 eV energy without entropy= -677.6131268588 energy(sigma->0) = -677.61312686 d Force =-0.3648289E-03[-0.108E-02, 0.352E-03] d Energy =-0.3992227E-03 0.344E-04 d Force = 0.9376021E+01[ 0.938E+01, 0.937E+01] d Ewald = 0.9376022E+01-0.132E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4644911E-03 (-0.5959465E-01) number of electron 560.0000005 magnetization augmentation part 34.7516642 magnetization free energy = -0.668525086278E+03 energy without entropy= -0.668525086278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1219203E-02 (-0.1343929E-02) number of electron 560.0000005 magnetization augmentation part 34.7509321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9153 0.9153 free energy = -0.668526305481E+03 energy without entropy= -0.668526305481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7021645E-04 (-0.2835939E-04) number of electron 560.0000005 magnetization augmentation part 34.7513482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4548 1.0193 1.8903 free energy = -0.668526235264E+03 energy without entropy= -0.668526235264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1476664E-04 (-0.2519415E-04) number of electron 560.0000005 magnetization augmentation part 34.7516682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3101 2.1079 0.9112 0.9112 free energy = -0.668526220498E+03 energy without entropy= -0.668526220498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6091141E-06 (-0.4733489E-05) number of electron 560.0000005 magnetization augmentation part 34.7516682 magnetization free energy = -0.668526219888E+03 energy without entropy= -0.668526219888E+03 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----------------------------------------------------------------------------------- 8.13371 8.02780 3.74521 0.009134 0.000000 0.001788 4.54769 8.02780 6.46858 -0.003888 0.000000 0.017904 5.45639 13.33316 6.33109 -0.009958 -0.002503 0.000265 5.45639 2.72244 6.33109 -0.009958 0.002503 0.000265 1.46888 0.00000 8.17265 -0.014386 0.000000 -0.016254 3.02662 0.00000 3.27485 0.001092 0.000000 0.004883 3.13832 4.75145 4.47549 0.003580 0.015095 0.018108 3.13832 11.30415 4.47549 0.003580 -0.015095 0.018108 8.88329 11.91719 5.26701 0.006287 0.000570 -0.003491 8.88329 4.13841 5.26701 0.006287 -0.000570 -0.003491 2.02006 3.48408 1.46655 -0.005621 0.002771 -0.001187 2.02006 12.57152 1.46655 -0.005621 -0.002771 -0.001187 1.34221 8.02780 1.32714 0.021565 0.000000 0.007896 6.04764 0.00000 1.40991 -0.004326 0.000000 -0.003776 6.53550 11.84572 9.28802 0.023908 0.005673 0.009840 6.53550 4.20988 9.28802 0.023908 -0.005673 0.009840 8.44379 13.18460 8.12517 -0.009891 -0.004414 -0.026626 8.44379 2.87100 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0.000000 0.004622 1.75441 2.25788 3.98901 -0.001578 0.000307 -0.022342 1.75441 13.79772 3.98901 -0.001578 -0.000307 -0.022342 0.41801 2.39681 3.11730 -0.037702 0.002629 -0.005047 0.41801 13.65879 3.11730 -0.037702 -0.002629 -0.005047 4.40887 5.59661 0.66152 -0.003054 0.008096 -0.001707 4.40887 10.45899 0.66152 -0.003054 -0.008096 -0.001707 5.21957 6.68016 1.32461 0.011012 0.006737 0.007572 5.21957 9.37544 1.32461 0.011012 -0.006737 0.007572 1.71981 1.47979 22.92974 -0.014437 -0.013674 0.001584 1.71981 14.57581 22.92974 -0.014437 0.013674 0.001584 3.24872 1.88308 0.09973 0.006552 0.005232 0.004200 3.24872 14.17252 0.09973 0.006552 -0.005232 0.004200 8.00401 1.86303 4.02469 -0.008820 -0.021831 -0.001392 8.00401 14.19257 4.02469 -0.008820 0.021831 -0.001392 7.72478 3.05972 3.06206 0.017058 -0.008789 0.014147 7.72478 12.99588 3.06206 0.017058 0.008789 0.014147 5.47640 0.00000 5.15034 -0.007596 0.000000 -0.005009 4.11641 0.00000 5.95104 0.005462 0.000000 -0.014605 ----------------------------------------------------------------------------------- total drift: 0.020371 0.000000 0.029909 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6135700238 eV energy without entropy= -677.6135700238 energy(sigma->0) = -677.61357002 d Force = 0.4194549E-03[ 0.227E-04, 0.816E-03] d Energy = 0.4431650E-03-0.237E-04 d Force =-0.7074559E+01[-0.707E+01,-0.708E+01] d Ewald =-0.7074559E+01-0.348E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2998283E-03 (-0.3097225E-01) number of electron 560.0000005 magnetization augmentation part 34.7509133 magnetization free energy = -0.668526520326E+03 energy without entropy= -0.668526520326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6189095E-03 (-0.6875317E-03) number of electron 560.0000005 magnetization augmentation part 34.7516361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8712 0.8712 free energy = -0.668527139235E+03 energy without entropy= -0.668527139235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3241480E-04 (-0.1381116E-04) number of electron 560.0000005 magnetization augmentation part 34.7512333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3791 1.0408 1.7174 free energy = -0.668527106821E+03 energy without entropy= -0.668527106821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1123230E-04 (-0.1162617E-04) number of electron 560.0000005 magnetization augmentation part 34.7508274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2598 1.9849 0.8973 0.8973 free energy = -0.668527095588E+03 energy without entropy= -0.668527095588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2440356E-07 (-0.2015229E-05) number of electron 560.0000005 magnetization augmentation part 34.7508274 magnetization free energy = -0.668527095613E+03 energy without entropy= -0.668527095613E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.018493 5.45648 13.33306 6.33096 -0.010305 -0.002368 -0.000084 5.45648 2.72254 6.33096 -0.010305 0.002368 -0.000084 1.46850 0.00000 8.17187 -0.013751 0.000000 -0.016440 3.02685 0.00000 3.27441 0.001059 0.000000 0.004736 3.13839 4.75151 4.47545 0.003075 0.014423 0.017876 3.13839 11.30409 4.47545 0.003075 -0.014423 0.017876 8.88337 11.91746 5.26698 0.006950 -0.002768 -0.004352 8.88337 4.13814 5.26698 0.006950 0.002768 -0.004352 2.01987 3.48450 1.46605 -0.002051 -0.001751 -0.001577 2.01987 12.57110 1.46605 -0.002051 0.001751 -0.001577 1.34261 8.02780 1.32711 0.007131 0.000000 0.006591 6.04789 0.00000 1.40969 -0.003569 0.000000 -0.004117 6.53490 11.84671 9.28787 0.023365 0.004242 0.011239 6.53490 4.20889 9.28787 0.023365 -0.004242 0.011239 8.44386 13.18446 8.12477 -0.012281 -0.008147 -0.018439 8.44386 2.87114 8.12477 -0.012281 0.008147 -0.018439 3.80045 10.88758 8.16609 0.003600 0.012976 0.023274 3.80045 5.16802 8.16609 0.003600 -0.012976 0.023274 0.28204 5.35193 2.17554 0.014280 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0.41842 13.65878 3.11719 -0.032509 -0.002575 -0.005750 4.40941 5.59658 0.66140 -0.002943 0.004966 0.000507 4.40941 10.45902 0.66140 -0.002943 -0.004966 0.000507 5.22053 6.68025 1.32441 0.008780 0.004186 0.005766 5.22053 9.37535 1.32441 0.008780 -0.004186 0.005766 1.71979 1.47952 22.92964 -0.013299 -0.012473 0.002165 1.71979 14.57608 22.92964 -0.013299 0.012473 0.002165 3.24872 1.88287 0.09942 0.008318 0.004736 0.005252 3.24872 14.17273 0.09942 0.008318 -0.004736 0.005252 8.00370 1.86317 4.02447 -0.005322 -0.012379 -0.004225 8.00370 14.19243 4.02447 -0.005322 0.012379 -0.004225 7.72500 3.06004 3.06186 0.012713 -0.006563 0.008794 7.72500 12.99556 3.06186 0.012713 0.006563 0.008794 5.47621 0.00000 5.15001 -0.005799 0.000000 -0.004051 4.11666 0.00000 5.95091 0.005864 0.000000 -0.012553 ----------------------------------------------------------------------------------- total drift: 0.022085 0.000000 0.028969 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6143876528 eV energy without entropy= -677.6143876528 energy(sigma->0) = -677.61438765 d Force = 0.8193760E-03[ 0.708E-03, 0.931E-03] d Energy = 0.8176290E-03 0.175E-05 d Force = 0.6013965E+01[ 0.602E+01, 0.601E+01] d Ewald = 0.6013965E+01 0.738E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000818 1 .order -0.000819 -0.000931 -0.000708 (g-gl).g = 0.483E-02 g.g = 0.466E-02 gl.gl = 0.458E-02 g(Force) = 0.466E-02 g(Stress)= 0.000E+00 ortho =-0.715E-04 gamma = 1.05442 trial = 0.20323 opt step = 0.81291 (harmonic = 0.84754) maximal distance =0.00676681 next E = -677.615511 (d E = -0.00194) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4039408E-02 (-0.2783291E+00) number of electron 560.0000003 magnetization augmentation part 34.7491241 magnetization free energy = -0.668523056180E+03 energy without entropy= -0.668523056180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5686703E-02 (-0.6309102E-02) number of electron 560.0000004 magnetization augmentation part 34.7517461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8789 0.8789 free energy = -0.668528742883E+03 energy without entropy= -0.668528742883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2974582E-03 (-0.1262174E-03) number of electron 560.0000004 magnetization augmentation part 34.7502413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 1.0272 1.7527 free energy = -0.668528445425E+03 energy without entropy= -0.668528445425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8971611E-04 (-0.1119947E-03) number of electron 560.0000004 magnetization augmentation part 34.7488347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2598 1.9688 0.9052 0.9052 free energy = -0.668528355709E+03 energy without entropy= -0.668528355709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6906303E-05 (-0.1976285E-04) number of electron 560.0000004 magnetization augmentation part 34.7492910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 2.4187 0.8452 1.0081 1.0081 free energy = -0.668528348802E+03 energy without entropy= -0.668528348802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3044115E-05 (-0.6031203E-05) number of electron 560.0000004 magnetization augmentation part 34.7492910 magnetization free energy = -0.668528351846E+03 energy without entropy= -0.668528351846E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8482 2 -38.4002 3 -38.8285 4 -38.8285 5 -37.9112 6 -39.4044 7 -38.6017 8 -38.6017 9 -43.1918 10 -43.1918 11 -43.6379 12 -43.6379 13 -43.7921 14 -43.8869 15 -43.3379 16 -43.3379 17 -98.1098 18 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0.00000 325 3.9813 0.00000 326 4.0504 0.00000 327 4.0624 0.00000 328 4.0766 0.00000 329 4.0985 0.00000 330 4.1052 0.00000 331 4.1388 0.00000 332 4.1546 0.00000 333 4.1996 0.00000 334 4.2178 0.00000 335 4.2869 0.00000 336 4.2947 0.00000 337 4.3107 0.00000 338 4.3263 0.00000 339 4.3390 0.00000 340 4.3472 0.00000 341 4.3746 0.00000 342 4.4200 0.00000 343 4.4491 0.00000 344 4.4673 0.00000 345 4.4834 0.00000 346 4.4878 0.00000 347 4.5423 0.00000 348 4.5997 0.00000 349 4.6060 0.00000 350 4.6381 0.00000 351 4.6556 0.00000 352 4.6790 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1294 2.00000 2 -31.5713 2.00000 3 -31.5547 2.00000 4 -31.5540 2.00000 5 -31.3563 2.00000 6 -31.3562 2.00000 7 -31.1247 2.00000 8 -30.6396 2.00000 9 -27.5347 2.00000 10 -27.5251 2.00000 11 -27.0690 2.00000 12 -27.0622 2.00000 13 -26.4968 2.00000 14 -26.4967 2.00000 15 -26.1570 2.00000 16 -26.1568 2.00000 17 -24.4859 2.00000 18 -24.3855 2.00000 19 -24.1543 2.00000 20 -24.1502 2.00000 21 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-0.009901 -0.008921 0.003823 1.71973 14.57692 22.92935 -0.009901 0.008921 0.003823 3.24869 1.88226 0.09848 0.015087 0.002173 0.008440 3.24869 14.17334 0.09848 0.015087 -0.002173 0.008440 8.00278 1.86357 4.02382 0.004653 0.015159 -0.012771 8.00278 14.19203 4.02382 0.004653 -0.015159 -0.012771 7.72563 3.06102 3.06128 -0.000234 0.000474 -0.007630 7.72563 12.99458 3.06128 -0.000234 -0.000474 -0.007630 5.47564 0.00000 5.14901 -0.000277 0.000000 -0.001475 4.11740 0.00000 5.95052 0.007084 0.000000 -0.006604 ----------------------------------------------------------------------------------- total drift: 0.024941 -0.000000 0.028954 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6154706257 eV energy without entropy= -677.6154706257 energy(sigma->0) = -677.61547063 d Force = 0.9851168E-03[-0.153E-03, 0.212E-02] d Energy = 0.1082973E-02-0.979E-04 d Force = 0.1807310E+02[ 0.181E+02, 0.180E+02] d Ewald = 0.1807310E+02-0.595E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1706827E-04 (-0.6587941E-01) number of electron 560.0000003 magnetization augmentation part 34.7478557 magnetization free energy = -0.668528365871E+03 energy without entropy= -0.668528365871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1386970E-02 (-0.1544665E-02) number of electron 560.0000003 magnetization augmentation part 34.7486779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9623 0.9623 free energy = -0.668529752840E+03 energy without entropy= -0.668529752840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7371829E-04 (-0.3392511E-04) number of electron 560.0000003 magnetization augmentation part 34.7481476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4028 1.0474 1.7582 free energy = -0.668529679122E+03 energy without entropy= -0.668529679122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1570570E-04 (-0.2241127E-04) number of electron 560.0000003 magnetization augmentation part 34.7477385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 1.9663 0.9512 0.9512 free energy = -0.668529663416E+03 energy without entropy= -0.668529663416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 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0.632E-10 0.620E+02 0.725E-12 -.120E-13 0.560E-11 0.130E+02 0.000E+00 -.619E+02 0.446E-02 -.731E-11 -.184E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13535 8.02780 3.74963 0.009487 0.000000 -0.000468 4.54707 8.02780 6.47278 -0.003668 0.000000 0.019686 5.45673 13.33260 6.33040 -0.011620 -0.002105 -0.000075 5.45673 2.72300 6.33040 -0.011620 0.002105 -0.000075 1.46664 0.00000 8.16818 -0.015311 0.000000 -0.016872 3.02789 0.00000 3.27254 0.001756 0.000000 0.005025 3.13872 4.75195 4.47549 0.001601 0.012647 0.013552 3.13872 11.30365 4.47549 0.001601 -0.012647 0.013552 8.88383 11.91852 5.26672 0.007195 -0.012872 -0.008303 8.88383 4.13708 5.26672 0.007195 0.012872 -0.008303 2.01914 3.48610 1.46378 0.012654 -0.018988 -0.002735 2.01914 12.56950 1.46378 0.012654 0.018988 -0.002735 1.34387 8.02780 1.32706 -0.047960 0.000000 0.006180 6.04898 0.00000 1.40867 -0.002512 0.000000 0.001105 6.53250 11.85111 9.28738 0.012937 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7.14109 0.00000 21.95512 0.009298 0.000000 -0.022116 5.82065 0.00000 9.61749 0.000629 0.000000 0.003621 4.37510 0.00000 10.18482 0.003313 0.000000 -0.003626 1.75690 2.25752 3.98697 0.008914 0.002058 -0.002235 1.75690 13.79808 3.98697 0.008914 -0.002058 -0.002235 0.42003 2.39691 3.11660 0.001557 0.002286 -0.010265 0.42003 13.65869 3.11660 0.001557 -0.002286 -0.010265 4.41176 5.59639 0.66095 0.001877 0.003919 0.008686 4.41176 10.45921 0.66095 0.001877 -0.003919 0.008686 5.22483 6.68058 1.32354 0.004728 -0.005475 0.004149 5.22483 9.37502 1.32354 0.004728 0.005475 0.004149 1.71956 1.47816 22.92927 0.005130 0.012338 0.004060 1.71956 14.57744 22.92927 0.005130 -0.012338 0.004060 3.24889 1.88199 0.09814 0.004955 0.009497 0.007158 3.24889 14.17361 0.09814 0.004955 -0.009497 0.007158 8.00240 1.86398 4.02333 0.000627 0.002918 -0.009518 8.00240 14.19162 4.02333 0.000627 -0.002918 -0.009518 7.72594 3.06150 3.06089 -0.000199 0.000066 -0.007938 7.72594 12.99410 3.06089 -0.000199 -0.000066 -0.007938 5.47537 0.00000 5.14851 0.001017 0.000000 0.006427 4.11785 0.00000 5.95024 -0.002129 0.000000 -0.004058 ----------------------------------------------------------------------------------- total drift: 0.013396 0.000000 0.025457 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6165514134 eV energy without entropy= -677.6165514134 energy(sigma->0) = -677.61655141 d Force = 0.1038965E-02[ 0.664E-03, 0.141E-02] d Energy = 0.1080788E-02-0.418E-04 d Force = 0.7159554E+01[ 0.716E+01, 0.716E+01] d Ewald = 0.7159553E+01 0.159E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001081 1 .order -0.001039 -0.001414 -0.000664 (g-gl).g = 0.475E-02 g.g = 0.515E-02 gl.gl = 0.466E-02 g(Force) = 0.515E-02 g(Stress)= 0.000E+00 ortho =-0.251E-03 gamma = 1.01928 trial = 0.28866 opt step = 0.45600 (harmonic = 0.54452) maximal distance =0.00402937 next E = -677.616752 (d E = -0.00128) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6576368E-04 (-0.2201292E-01) number of electron 560.0000002 magnetization augmentation part 34.7469408 magnetization free energy = -0.668529597652E+03 energy without entropy= -0.668529597652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4619126E-03 (-0.5158964E-03) number of electron 560.0000002 magnetization augmentation part 34.7474210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9652 0.9652 free energy = -0.668530059565E+03 energy without entropy= -0.668530059565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2440039E-04 (-0.1121918E-04) number of electron 560.0000002 magnetization augmentation part 34.7471373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4091 1.0403 1.7779 free energy = -0.668530035165E+03 energy without entropy= -0.668530035165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3975401E-05 (-0.7700768E-05) number of electron 560.0000002 magnetization augmentation part 34.7471373 magnetization free energy = -0.668530031189E+03 energy without entropy= -0.668530031189E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8460 2 -38.3990 3 -38.8299 4 -38.8299 5 -37.9089 6 -39.4055 7 -38.5996 8 -38.5996 9 -43.1917 10 -43.1917 11 -43.6310 12 -43.6310 13 -43.7957 14 -43.8874 15 -43.3406 16 -43.3406 17 -98.1108 18 -98.1108 19 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22.92921 0.013675 0.024612 0.004166 1.71946 14.57775 22.92921 0.013675 -0.024612 0.004166 3.24900 1.88184 0.09794 -0.000879 0.013768 0.006391 3.24900 14.17376 0.09794 -0.000879 -0.013768 0.006391 8.00217 1.86421 4.02305 -0.001852 -0.004169 -0.007708 8.00217 14.19139 4.02305 -0.001852 0.004169 -0.007708 7.72612 3.06177 3.06066 -0.000467 -0.000085 -0.008295 7.72612 12.99383 3.06066 -0.000467 0.000085 -0.008295 5.47521 0.00000 5.14822 0.001864 0.000000 0.010578 4.11812 0.00000 5.95008 -0.007563 0.000000 -0.002611 ----------------------------------------------------------------------------------- total drift: 0.018882 0.000000 0.026938 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6167868096 eV energy without entropy= -677.6167868096 energy(sigma->0) = -677.61678681 d Force = 0.1877489E-03[-0.961E-05, 0.385E-03] d Energy = 0.2353963E-03-0.476E-04 d Force = 0.4154393E+01[ 0.416E+01, 0.415E+01] d Ewald = 0.4154393E+01 0.280E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5314890E-03 (-0.2899797E-01) number of electron 560.0000002 magnetization augmentation part 34.7482241 magnetization free energy = -0.668530566654E+03 energy without entropy= -0.668530566654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6149545E-03 (-0.7020484E-03) number of electron 560.0000002 magnetization augmentation part 34.7481976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9277 0.9277 free energy = -0.668531181608E+03 energy without entropy= -0.668531181608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4276697E-04 (-0.1683320E-04) number of electron 560.0000002 magnetization augmentation part 34.7480052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 0.9644 1.8603 free energy = -0.668531138841E+03 energy without entropy= -0.668531138841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4414840E-05 (-0.1468480E-04) number of electron 560.0000002 magnetization augmentation part 34.7479584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2952 2.0486 0.9186 0.9186 free energy = -0.668531134426E+03 energy without entropy= -0.668531134426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1818487E-05 (-0.2644749E-05) number of electron 560.0000002 magnetization augmentation part 34.7479584 magnetization free energy = -0.668531132608E+03 energy without entropy= -0.668531132608E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8460 2 -38.4004 3 -38.8302 4 -38.8302 5 -37.9111 6 -39.4061 7 -38.6004 8 -38.6004 9 -43.1905 10 -43.1905 11 -43.6299 12 -43.6299 13 -43.7960 14 -43.8850 15 -43.3399 16 -43.3399 17 -98.1108 18 -98.1108 19 -97.8051 20 -97.8051 21 -99.0667 22 -99.0667 23 -98.7116 24 -98.7116 25 -97.1337 26 -96.8750 27 -96.6828 28 -96.6828 29 -98.1030 30 -97.4881 31 -96.4754 32 -96.4754 33 -77.8368 34 -77.8368 35 -77.7102 36 -77.7102 37 -77.7588 38 -77.7588 39 -77.5123 40 -77.5123 41 -77.2977 42 -77.2977 43 -77.2947 44 -77.2947 45 -77.9423 46 -77.9423 47 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-.126E+02 0.804E-10 0.618E+02 -.156E-12 0.342E-12 0.625E-11 0.127E+02 0.000E+00 -.618E+02 -.116E-01 -.304E-11 0.220E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13616 8.02780 3.75107 0.009433 0.000000 -0.000401 4.54676 8.02780 6.47470 -0.002819 0.000000 0.019360 5.45651 13.33237 6.33016 -0.009838 -0.001327 -0.000330 5.45651 2.72323 6.33016 -0.009838 0.001327 -0.000330 1.46548 0.00000 8.16626 -0.016072 0.000000 -0.016564 3.02834 0.00000 3.27192 0.001499 0.000000 0.004864 3.13888 4.75247 4.47588 0.000369 0.012612 0.008542 3.13888 11.30313 4.47588 0.000369 -0.012612 0.008542 8.88421 11.91859 5.26639 0.003879 -0.009975 -0.007603 8.88421 4.13701 5.26639 0.003879 0.009975 -0.007603 2.01917 3.48623 1.46279 0.011937 -0.017633 -0.000139 2.01917 12.56937 1.46279 0.011937 0.017633 -0.000139 1.34310 8.02780 1.32719 -0.045832 0.000000 0.004685 6.04935 0.00000 1.40827 -0.003704 0.000000 0.008103 6.53191 11.85279 9.28766 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0.000000 0.009405 7.14219 0.00000 21.95426 0.007963 0.000000 0.011383 5.82117 0.00000 9.61747 0.002278 0.000000 -0.001210 4.37566 0.00000 10.18547 0.010142 0.000000 -0.003540 1.75796 2.25745 3.98624 0.004271 0.004464 -0.010329 1.75796 13.79815 3.98624 0.004271 -0.004464 -0.010329 0.42067 2.39701 3.11609 -0.003494 0.002757 -0.009181 0.42067 13.65859 3.11609 -0.003494 -0.002757 -0.009181 4.41274 5.59640 0.66100 0.005585 0.012116 0.009334 4.41274 10.45920 0.66100 0.005585 -0.012116 0.009334 5.22668 6.68057 1.32330 0.004968 -0.006907 0.005036 5.22668 9.37503 1.32330 0.004968 0.006907 0.005036 1.71957 1.47790 22.92922 0.010937 0.021578 0.003982 1.71957 14.57770 22.92922 0.010937 -0.021578 0.003982 3.24911 1.88188 0.09782 -0.005664 0.015579 0.005376 3.24911 14.17372 0.09782 -0.005664 -0.015579 0.005376 8.00190 1.86441 4.02261 -0.005085 -0.014437 -0.004279 8.00190 14.19119 4.02261 -0.005085 0.014437 -0.004279 7.72631 3.06208 3.06028 0.004623 -0.003209 -0.000951 7.72631 12.99352 3.06028 0.004623 0.003209 -0.000951 5.47506 0.00000 5.14806 0.007059 0.000000 0.003382 4.11830 0.00000 5.94985 -0.005823 0.000000 -0.000867 ----------------------------------------------------------------------------------- total drift: 0.017487 0.000000 0.013089 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6177622727 eV energy without entropy= -677.6177622727 energy(sigma->0) = -677.61776227 d Force = 0.9291923E-03[ 0.786E-03, 0.107E-02] d Energy = 0.9754630E-03-0.463E-04 d Force = 0.4457163E+01[ 0.446E+01, 0.446E+01] d Ewald = 0.4457162E+01 0.728E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000975 1 .order -0.000929 -0.001072 -0.000786 (g-gl).g = 0.299E-02 g.g = 0.336E-02 gl.gl = 0.515E-02 g(Force) = 0.336E-02 g(Stress)= 0.000E+00 ortho =-0.574E-04 gamma = 0.58102 trial = 0.32212 opt step = 0.62845 (harmonic = 1.20977) maximal distance =0.00346288 next E = -677.618176 (d E = -0.00139) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1657280E-03 (-0.2610855E-01) number of electron 560.0000001 magnetization augmentation part 34.7491192 magnetization free energy = -0.668531300154E+03 energy without entropy= -0.668531300154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5558389E-03 (-0.6281432E-03) number of electron 560.0000001 magnetization augmentation part 34.7490569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9402 0.9402 free energy = -0.668531855993E+03 energy without entropy= -0.668531855993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3729528E-04 (-0.1447468E-04) number of electron 560.0000001 magnetization augmentation part 34.7488639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4266 0.9683 1.8849 free energy = -0.668531818698E+03 energy without entropy= -0.668531818698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4322530E-05 (-0.1228608E-04) number of electron 560.0000001 magnetization augmentation part 34.7488265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3033 2.0623 0.9238 0.9238 free energy = -0.668531814375E+03 energy without entropy= -0.668531814375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1403598E-05 (-0.2237877E-05) number of electron 560.0000001 magnetization augmentation part 34.7488265 magnetization free energy = -0.668531812972E+03 energy without entropy= -0.668531812972E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8463 2 -38.4023 3 -38.8304 4 -38.8304 5 -37.9142 6 -39.4067 7 -38.6016 8 -38.6016 9 -43.1892 10 -43.1892 11 -43.6292 12 -43.6292 13 -43.7959 14 -43.8821 15 -43.3391 16 -43.3391 17 -98.1108 18 -98.1108 19 -97.8057 20 -97.8057 21 -99.0665 22 -99.0665 23 -98.7114 24 -98.7114 25 -97.1332 26 -96.8744 27 -96.6847 28 -96.6847 29 -98.1007 30 -97.4900 31 -96.4752 32 -96.4752 33 -77.8361 34 -77.8361 35 -77.7092 36 -77.7092 37 -77.7579 38 -77.7579 39 -77.5177 40 -77.5177 41 -77.2981 42 -77.2981 43 -77.2940 44 -77.2940 45 -77.9394 46 -77.9394 47 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----------------------------------------------------------------------------------------------- -.123E+02 0.297E-10 0.616E+02 0.114E-12 -.701E-13 -.103E-10 0.123E+02 0.000E+00 -.616E+02 -.115E-01 0.757E-11 0.251E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13663 8.02780 3.75179 0.009338 0.000000 -0.000706 4.54657 8.02780 6.47580 -0.002535 0.000000 0.018384 5.45632 13.33223 6.33004 -0.007670 -0.000846 -0.000023 5.45632 2.72337 6.33004 -0.007670 0.000846 -0.000023 1.46478 0.00000 8.16519 -0.015495 0.000000 -0.016508 3.02858 0.00000 3.27165 0.001716 0.000000 0.004151 3.13898 4.75283 4.47615 -0.001068 0.012314 0.005255 3.13898 11.30277 4.47615 -0.001068 -0.012314 0.005255 8.88445 11.91854 5.26616 0.001769 -0.006862 -0.006251 8.88445 4.13706 5.26616 0.001769 0.006862 -0.006251 2.01929 3.48616 1.46227 0.009366 -0.015221 0.002042 2.01929 12.56944 1.46227 0.009366 0.015221 0.002042 1.34234 8.02780 1.32732 -0.037637 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-0.001080 7.72649 3.06238 3.05992 0.009428 -0.006209 0.005933 7.72649 12.99322 3.05992 0.009428 0.006209 0.005933 5.47491 0.00000 5.14791 0.012057 0.000000 -0.003680 4.11846 0.00000 5.94964 -0.004248 0.000000 0.000749 ----------------------------------------------------------------------------------- total drift: 0.021119 0.000000 0.014006 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6183235081 eV energy without entropy= -677.6183235081 energy(sigma->0) = -677.61832351 d Force = 0.5693521E-03[ 0.391E-03, 0.748E-03] d Energy = 0.5612354E-03 0.812E-05 d Force = 0.4242074E+01[ 0.424E+01, 0.424E+01] d Ewald = 0.4242075E+01-0.107E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1755103E-02 (-0.1045227E+00) number of electron 560.0000000 magnetization augmentation part 34.7511702 magnetization free energy = -0.668530059272E+03 energy without entropy= -0.668530059272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2220183E-02 (-0.2508185E-02) number of electron 560.0000000 magnetization augmentation part 34.7511258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9369 0.9369 free energy = -0.668532279455E+03 energy without entropy= -0.668532279455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1521513E-03 (-0.5811299E-04) number of electron 560.0000000 magnetization augmentation part 34.7506681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4194 0.9719 1.8669 free energy = -0.668532127304E+03 energy without entropy= -0.668532127304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2174327E-04 (-0.4897104E-04) number of electron 560.0000000 magnetization augmentation part 34.7505478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2983 2.0554 0.9197 0.9197 free energy = -0.668532105560E+03 energy without entropy= -0.668532105560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6265094E-05 (-0.9084452E-05) number of electron 560.0000000 magnetization augmentation part 34.7505478 magnetization free energy = -0.668532099295E+03 energy without entropy= -0.668532099295E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8469 2 -38.4057 3 -38.8308 4 -38.8308 5 -37.9199 6 -39.4077 7 -38.6039 8 -38.6039 9 -43.1869 10 -43.1869 11 -43.6279 12 -43.6279 13 -43.7957 14 -43.8769 15 -43.3374 16 -43.3374 17 -98.1109 18 -98.1109 19 -97.8064 20 -97.8064 21 -99.0662 22 -99.0662 23 -98.7115 24 -98.7115 25 -97.1321 26 -96.8731 27 -96.6886 28 -96.6886 29 -98.0967 30 -97.4936 31 -96.4748 32 -96.4748 33 -77.8343 34 -77.8343 35 -77.7072 36 -77.7072 37 -77.7561 38 -77.7561 39 -77.5286 40 -77.5286 41 -77.2988 42 -77.2988 43 -77.2923 44 -77.2923 45 -77.9334 46 -77.9334 47 -77.3749 48 -77.3749 49 -78.9339 50 -79.8306 51 -78.7326 52 -78.7326 53 -77.0213 54 -77.0213 55 -78.5914 56 -78.5914 57 -78.7166 58 -78.7166 59 -78.9964 60 -78.5301 61 -78.5301 62 -78.4764 63 -78.4764 64 -78.6023 65 -78.6023 66 -78.8034 67 -78.8034 68 -78.6511 69 -78.6511 70 -78.1066 71 -78.1066 72 -78.7330 73 -78.7330 74 -78.1143 75 -78.1143 76 -79.9365 77 -76.8005 78 -79.2321 79 -79.2321 80 -77.7082 81 -77.7082 82 -79.4333 83 -79.4333 84 -79.4860 85 -79.4860 86 -78.5546 87 -42.8716 88 -41.8441 89 -42.4859 90 -43.9005 91 -41.6103 92 -41.6103 93 -42.1195 94 -42.1195 95 -40.8414 96 -40.8414 97 -40.9060 98 -40.9060 99 -41.8794 100 -41.8794 101 -41.5406 102 -41.5406 103 -42.1493 104 -42.1493 105 -41.4592 106 -41.4592 107 -42.0728 108 -42.6147 109 -42.4517 110 -43.9940 111 -40.8892 112 -40.7528 113 -41.9012 114 -41.9012 115 -42.7106 116 -42.7106 117 -41.6350 118 -41.6350 119 -41.4596 120 -41.4596 121 -42.4518 122 -42.4518 123 -42.9988 124 -42.9988 125 -42.8702 126 -42.8702 127 -42.3917 128 -42.3917 129 -42.4214 130 -42.3541 E-fermi : -3.1921 XC(G=0): -4.2216 alpha+bet : -3.3226 Fermi energy: -3.1920682243 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.2153 2.00000 102 -12.1979 2.00000 103 -12.0776 2.00000 104 -12.0380 2.00000 105 -11.8646 2.00000 106 -11.7472 2.00000 107 -11.6941 2.00000 108 -11.6581 2.00000 109 -11.6187 2.00000 110 -11.5897 2.00000 111 -11.5617 2.00000 112 -11.4352 2.00000 113 -11.2218 2.00000 114 -11.1759 2.00000 115 -11.1138 2.00000 116 -11.0740 2.00000 117 -11.0400 2.00000 118 -10.9896 2.00000 119 -10.9845 2.00000 120 -10.9341 2.00000 121 -10.8131 2.00000 122 -10.7339 2.00000 123 -10.5592 2.00000 124 -10.5477 2.00000 125 -10.4491 2.00000 126 -10.4045 2.00000 127 -10.2824 2.00000 128 -10.2132 2.00000 129 -10.0525 2.00000 130 -10.0390 2.00000 131 -9.9580 2.00000 132 -9.9254 2.00000 133 -9.8827 2.00000 134 -9.8669 2.00000 135 -9.8159 2.00000 136 -9.7855 2.00000 137 -9.7810 2.00000 138 -9.7424 2.00000 139 -9.7143 2.00000 140 -9.7094 2.00000 141 -9.6858 2.00000 142 -9.5635 2.00000 143 -9.5267 2.00000 144 -9.4261 2.00000 145 -9.4156 2.00000 146 -9.3396 2.00000 147 -9.1880 2.00000 148 -9.1814 2.00000 149 -9.1074 2.00000 150 -9.0804 2.00000 151 -9.0550 2.00000 152 -9.0180 2.00000 153 -8.9590 2.00000 154 -8.8960 2.00000 155 -8.8572 2.00000 156 -8.8470 2.00000 157 -8.8388 2.00000 158 -8.7142 2.00000 159 -8.6627 2.00000 160 -8.4738 2.00000 161 -8.4434 2.00000 162 -8.3975 2.00000 163 -8.1235 2.00000 164 -8.0173 2.00000 165 -7.9817 2.00000 166 -7.7188 2.00000 167 -7.5964 2.00000 168 -7.5944 2.00000 169 -7.5191 2.00000 170 -7.4800 2.00000 171 -7.4359 2.00000 172 -7.3469 2.00000 173 -7.2742 2.00000 174 -7.2452 2.00000 175 -7.1956 2.00000 176 -7.1827 2.00000 177 -7.1297 2.00000 178 -7.0956 2.00000 179 -7.0840 2.00000 180 -7.0720 2.00000 181 -7.0275 2.00000 182 -6.9891 2.00000 183 -6.9727 2.00000 184 -6.8887 2.00000 185 -6.8195 2.00000 186 -6.7597 2.00000 187 -6.7594 2.00000 188 -6.7422 2.00000 189 -6.7263 2.00000 190 -6.6563 2.00000 191 -6.6341 2.00000 192 -6.5650 2.00000 193 -6.4916 2.00000 194 -6.4913 2.00000 195 -6.4830 2.00000 196 -6.4641 2.00000 197 -6.4434 2.00000 198 -6.3960 2.00000 199 -6.3882 2.00000 200 -6.3731 2.00000 201 -6.2963 2.00000 202 -6.2864 2.00000 203 -6.2782 2.00000 204 -6.2733 2.00000 205 -6.2110 2.00000 206 -6.1819 2.00000 207 -6.1128 2.00000 208 -6.0613 2.00000 209 -6.0603 2.00000 210 -6.0588 2.00000 211 -6.0149 2.00000 212 -5.9917 2.00000 213 -5.9536 2.00000 214 -5.9440 2.00000 215 -5.8459 2.00000 216 -5.8036 2.00000 217 -5.7912 2.00000 218 -5.7435 2.00000 219 -5.7332 2.00000 220 -5.6726 2.00000 221 -5.6650 2.00000 222 -5.6634 2.00000 223 -5.5995 2.00000 224 -5.5640 2.00000 225 -5.5410 2.00000 226 -5.5026 2.00000 227 -5.4831 2.00000 228 -5.4292 2.00000 229 -5.3684 2.00000 230 -5.3653 2.00000 231 -5.3570 2.00000 232 -5.3287 2.00000 233 -5.2493 2.00000 234 -5.1589 2.00000 235 -5.1586 2.00000 236 -5.1271 2.00000 237 -5.1138 2.00000 238 -5.0650 2.00000 239 -5.0302 2.00000 240 -5.0293 2.00000 241 -5.0193 2.00000 242 -5.0193 2.00000 243 -4.8783 2.00000 244 -4.8687 2.00000 245 -4.8278 2.00000 246 -4.8000 2.00000 247 -4.7578 2.00000 248 -4.7415 2.00000 249 -4.7245 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0.00000 301 3.1389 0.00000 302 3.1642 0.00000 303 3.1871 0.00000 304 3.2676 0.00000 305 3.3229 0.00000 306 3.3496 0.00000 307 3.4117 0.00000 308 3.4397 0.00000 309 3.4436 0.00000 310 3.5208 0.00000 311 3.5616 0.00000 312 3.5661 0.00000 313 3.6131 0.00000 314 3.6512 0.00000 315 3.6786 0.00000 316 3.7228 0.00000 317 3.7275 0.00000 318 3.7427 0.00000 319 3.8030 0.00000 320 3.8162 0.00000 321 3.8834 0.00000 322 3.8922 0.00000 323 3.9282 0.00000 324 3.9404 0.00000 325 3.9812 0.00000 326 4.0468 0.00000 327 4.0623 0.00000 328 4.0760 0.00000 329 4.0962 0.00000 330 4.1039 0.00000 331 4.1388 0.00000 332 4.1517 0.00000 333 4.1979 0.00000 334 4.2137 0.00000 335 4.2838 0.00000 336 4.2899 0.00000 337 4.3117 0.00000 338 4.3226 0.00000 339 4.3342 0.00000 340 4.3402 0.00000 341 4.3691 0.00000 342 4.4020 0.00000 343 4.4419 0.00000 344 4.4658 0.00000 345 4.4846 0.00000 346 4.4849 0.00000 347 4.5398 0.00000 348 4.5959 0.00000 349 4.6028 0.00000 350 4.6316 0.00000 351 4.6537 0.00000 352 4.6660 0.00000 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-22.4346 2.00000 49 -22.3937 2.00000 50 -22.3932 2.00000 51 -22.3661 2.00000 52 -22.0531 2.00000 53 -22.0525 2.00000 54 -22.0248 2.00000 55 -22.0246 2.00000 56 -21.9851 2.00000 57 -21.9841 2.00000 58 -21.9420 2.00000 59 -21.9339 2.00000 60 -21.6962 2.00000 61 -21.6894 2.00000 62 -21.4773 2.00000 63 -17.7434 2.00000 64 -17.1560 2.00000 65 -16.7658 2.00000 66 -16.5009 2.00000 67 -16.4425 2.00000 68 -16.3684 2.00000 69 -16.2618 2.00000 70 -16.0994 2.00000 71 -15.6706 2.00000 72 -15.6089 2.00000 73 -15.5866 2.00000 74 -15.1271 2.00000 75 -15.1239 2.00000 76 -15.0949 2.00000 77 -15.0923 2.00000 78 -15.0827 2.00000 79 -15.0783 2.00000 80 -15.0690 2.00000 81 -15.0373 2.00000 82 -15.0280 2.00000 83 -14.9543 2.00000 84 -14.9451 2.00000 85 -14.8850 2.00000 86 -14.8808 2.00000 87 -14.7894 2.00000 88 -14.7839 2.00000 89 -14.6436 2.00000 90 -14.6273 2.00000 91 -14.6155 2.00000 92 -14.2094 2.00000 93 -14.1627 2.00000 94 -14.1541 2.00000 95 -13.2490 2.00000 96 -13.0260 2.00000 97 -13.0190 2.00000 98 -12.8334 2.00000 99 -12.4041 2.00000 100 -12.3938 2.00000 101 -12.2165 2.00000 102 -12.1952 2.00000 103 -12.0768 2.00000 104 -12.0402 2.00000 105 -11.8725 2.00000 106 -11.7445 2.00000 107 -11.6773 2.00000 108 -11.6467 2.00000 109 -11.6192 2.00000 110 -11.5942 2.00000 111 -11.5629 2.00000 112 -11.4334 2.00000 113 -11.2280 2.00000 114 -11.1751 2.00000 115 -11.1230 2.00000 116 -11.0832 2.00000 117 -11.0285 2.00000 118 -11.0035 2.00000 119 -10.9714 2.00000 120 -10.9400 2.00000 121 -10.7815 2.00000 122 -10.7308 2.00000 123 -10.6119 2.00000 124 -10.5750 2.00000 125 -10.4319 2.00000 126 -10.3491 2.00000 127 -10.2659 2.00000 128 -10.2400 2.00000 129 -10.0556 2.00000 130 -10.0463 2.00000 131 -9.9234 2.00000 132 -9.9194 2.00000 133 -9.8929 2.00000 134 -9.8816 2.00000 135 -9.8249 2.00000 136 -9.8160 2.00000 137 -9.7536 2.00000 138 -9.7350 2.00000 139 -9.7165 2.00000 140 -9.6678 2.00000 141 -9.6103 2.00000 142 -9.6044 2.00000 143 -9.5872 2.00000 144 -9.5583 2.00000 145 -9.5373 2.00000 146 -9.3046 2.00000 147 -9.2058 2.00000 148 -9.1900 2.00000 149 -9.1001 2.00000 150 -9.0387 2.00000 151 -8.9880 2.00000 152 -8.9330 2.00000 153 -8.9263 2.00000 154 -8.8938 2.00000 155 -8.8789 2.00000 156 -8.8373 2.00000 157 -8.8278 2.00000 158 -8.7016 2.00000 159 -8.6476 2.00000 160 -8.4587 2.00000 161 -8.4377 2.00000 162 -8.4020 2.00000 163 -8.1218 2.00000 164 -8.0128 2.00000 165 -7.9818 2.00000 166 -7.7114 2.00000 167 -7.5872 2.00000 168 -7.5870 2.00000 169 -7.5091 2.00000 170 -7.4898 2.00000 171 -7.4892 2.00000 172 -7.3334 2.00000 173 -7.2554 2.00000 174 -7.2504 2.00000 175 -7.1683 2.00000 176 -7.1609 2.00000 177 -7.1430 2.00000 178 -7.1280 2.00000 179 -7.0852 2.00000 180 -7.0811 2.00000 181 -6.9906 2.00000 182 -6.9148 2.00000 183 -6.8872 2.00000 184 -6.8590 2.00000 185 -6.8184 2.00000 186 -6.7608 2.00000 187 -6.7528 2.00000 188 -6.7503 2.00000 189 -6.7142 2.00000 190 -6.7070 2.00000 191 -6.7030 2.00000 192 -6.6062 2.00000 193 -6.5085 2.00000 194 -6.5056 2.00000 195 -6.4981 2.00000 196 -6.4869 2.00000 197 -6.4743 2.00000 198 -6.4082 2.00000 199 -6.4058 2.00000 200 -6.3886 2.00000 201 -6.3177 2.00000 202 -6.2963 2.00000 203 -6.2762 2.00000 204 -6.2657 2.00000 205 -6.2167 2.00000 206 -6.1697 2.00000 207 -6.0974 2.00000 208 -6.0476 2.00000 209 -6.0452 2.00000 210 -6.0218 2.00000 211 -6.0040 2.00000 212 -5.9736 2.00000 213 -5.9558 2.00000 214 -5.9487 2.00000 215 -5.8985 2.00000 216 -5.8263 2.00000 217 -5.7932 2.00000 218 -5.7414 2.00000 219 -5.7259 2.00000 220 -5.6847 2.00000 221 -5.6663 2.00000 222 -5.6521 2.00000 223 -5.6463 2.00000 224 -5.5947 2.00000 225 -5.5659 2.00000 226 -5.5248 2.00000 227 -5.4630 2.00000 228 -5.4183 2.00000 229 -5.3612 2.00000 230 -5.3559 2.00000 231 -5.3537 2.00000 232 -5.3197 2.00000 233 -5.2537 2.00000 234 -5.1606 2.00000 235 -5.1524 2.00000 236 -5.1335 2.00000 237 -5.0973 2.00000 238 -5.0515 2.00000 239 -5.0385 2.00000 240 -5.0320 2.00000 241 -5.0135 2.00000 242 -5.0118 2.00000 243 -4.8690 2.00000 244 -4.8665 2.00000 245 -4.8116 2.00000 246 -4.8079 2.00000 247 -4.7731 2.00000 248 -4.7331 2.00000 249 -4.7086 2.00000 250 -4.7035 2.00000 251 -4.6986 2.00000 252 -4.6671 2.00000 253 -4.6202 2.00000 254 -4.5892 2.00000 255 -4.5877 2.00000 256 -4.4560 2.00000 257 -4.4454 2.00000 258 -4.4397 2.00000 259 -4.4056 2.00000 260 -4.3316 2.00000 261 -4.3032 2.00000 262 -4.2600 2.00000 263 -4.2419 2.00000 264 -4.1973 2.00000 265 -4.1921 2.00000 266 -4.1667 2.00000 267 -4.1621 2.00000 268 -4.1355 2.00000 269 -4.1309 2.00000 270 -4.1083 2.00000 271 -4.1052 2.00000 272 -4.0313 2.00000 273 -3.9841 2.00000 274 -3.9632 2.00000 275 -3.8244 2.00000 276 -3.8148 2.00000 277 -3.6693 2.00000 278 -3.6598 2.00000 279 -3.6133 2.00000 280 -3.4738 2.00000 281 0.8525 0.00000 282 0.9442 0.00000 283 1.3990 0.00000 284 1.4400 0.00000 285 1.7374 0.00000 286 1.8204 0.00000 287 1.8849 0.00000 288 1.9205 0.00000 289 2.1714 0.00000 290 2.2365 0.00000 291 2.3156 0.00000 292 2.3909 0.00000 293 2.6214 0.00000 294 2.6571 0.00000 295 2.7075 0.00000 296 2.8220 0.00000 297 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0.000000 -0.016941 1.75974 2.25742 3.98510 -0.010305 0.009333 -0.034365 1.75974 13.79818 3.98510 -0.010305 -0.009333 -0.034365 0.42188 2.39721 3.11508 -0.047253 0.003396 -0.003024 0.42188 13.65839 3.11508 -0.047253 -0.003396 -0.003024 4.41430 5.59661 0.66128 0.009078 0.021330 0.008373 4.41430 10.45899 0.66128 0.009078 -0.021330 0.008373 5.22958 6.68042 1.32306 0.002266 -0.008165 0.000719 5.22958 9.37518 1.32306 0.002266 0.008165 0.000719 1.71986 1.47802 22.92925 0.002712 0.012483 0.003403 1.71986 14.57758 22.92925 0.002712 -0.012483 0.003403 3.24944 1.88199 0.09748 -0.019233 0.020354 0.002210 3.24944 14.17361 0.09748 -0.019233 -0.020354 0.002210 8.00111 1.86498 4.02136 -0.014008 -0.043910 0.005456 8.00111 14.19062 4.02136 -0.014008 0.043910 0.005456 7.72685 3.06296 3.05919 0.019110 -0.012250 0.019802 7.72685 12.99264 3.05919 0.019110 0.012250 0.019802 5.47463 0.00000 5.14761 0.022115 0.000000 -0.017663 4.11880 0.00000 5.94922 -0.000809 0.000000 0.003950 ----------------------------------------------------------------------------------- total drift: 0.012487 0.000000 0.001619 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6183734576 eV energy without entropy= -677.6183734576 energy(sigma->0) = -677.61837346 d Force = 0.7815868E-04[-0.625E-03, 0.782E-03] d Energy = 0.4994949E-04 0.282E-04 d Force = 0.8494431E+01[ 0.850E+01, 0.849E+01] d Ewald = 0.8494430E+01 0.149E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3485539E-03 (-0.2071972E-01) number of electron 560.0000001 magnetization augmentation part 34.7494884 magnetization free energy = -0.668531757007E+03 energy without entropy= -0.668531757007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4299769E-03 (-0.4866969E-03) number of electron 560.0000001 magnetization augmentation part 34.7496214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9132 0.9132 free energy = -0.668532186983E+03 energy without entropy= -0.668532186983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2858293E-04 (-0.1111534E-04) number of electron 560.0000001 magnetization augmentation part 34.7497090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4032 0.9915 1.8148 free energy = -0.668532158401E+03 energy without entropy= -0.668532158401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1885550E-05 (-0.9956951E-05) number of electron 560.0000001 magnetization augmentation part 34.7497090 magnetization free energy = -0.668532156515E+03 energy without entropy= -0.668532156515E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8466 2 -38.4054 3 -38.8307 4 -38.8307 5 -37.9193 6 -39.4076 7 -38.6036 8 -38.6036 9 -43.1872 10 -43.1872 11 -43.6285 12 -43.6285 13 -43.7954 14 -43.8778 15 -43.3378 16 -43.3378 17 -98.1111 18 -98.1111 19 -97.8073 20 -97.8073 21 -99.0661 22 -99.0661 23 -98.7108 24 -98.7108 25 -97.1328 26 -96.8735 27 -96.6872 28 -96.6872 29 -98.0975 30 -97.4920 31 -96.4750 32 -96.4750 33 -77.8366 34 -77.8366 35 -77.7079 36 -77.7079 37 -77.7573 38 -77.7573 39 -77.5230 40 -77.5230 41 -77.2965 42 -77.2965 43 -77.2962 44 -77.2962 45 -77.9368 46 -77.9368 47 -77.3693 48 -77.3693 49 -78.9366 50 -79.8304 51 -78.7329 52 -78.7329 53 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-.614E+02 0.146E-01 0.311E-11 0.887E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13715 8.02780 3.75259 0.009213 0.000000 -0.000875 4.54637 8.02780 6.47702 -0.002540 0.000000 0.019075 5.45610 13.33208 6.32991 -0.005533 -0.000559 -0.000285 5.45610 2.72352 6.32991 -0.005533 0.000559 -0.000285 1.46401 0.00000 8.16399 -0.016242 0.000000 -0.016647 3.02885 0.00000 3.27134 0.002449 0.000000 0.003784 3.13908 4.75322 4.47645 -0.002113 0.012149 0.002079 3.13908 11.30238 4.47645 -0.002113 -0.012149 0.002079 8.88471 11.91847 5.26591 -0.000645 -0.003193 -0.004882 8.88471 4.13713 5.26591 -0.000645 0.003193 -0.004882 2.01943 3.48607 1.46170 0.006659 -0.012323 0.004370 2.01943 12.56953 1.46170 0.006659 0.012323 0.004370 1.34149 8.02780 1.32745 -0.028591 0.000000 -0.002892 6.04970 0.00000 1.40792 -0.003453 0.000000 0.015955 6.53142 11.85451 9.28823 0.006790 -0.005194 0.016619 6.53142 4.20109 9.28823 0.006790 0.005194 0.016619 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5.94941 -0.002207 0.000000 0.002469 ----------------------------------------------------------------------------------- total drift: 0.010825 0.000000 -0.000342 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6185354220 eV energy without entropy= -677.6185354220 energy(sigma->0) = -677.61853542 d Force = 0.9208758E-04[-0.937E-04, 0.278E-03] d Energy = 0.1619644E-03-0.699E-04 d Force =-0.3776993E+01[-0.378E+01,-0.378E+01] d Ewald =-0.3776992E+01-0.730E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4538304E-03 (-0.9364747E-02) number of electron 560.0000000 magnetization augmentation part 34.7501664 magnetization free energy = -0.668532612231E+03 energy without entropy= -0.668532612231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1940444E-03 (-0.2168582E-03) number of electron 560.0000000 magnetization augmentation part 34.7502665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8691 0.8691 free energy = -0.668532806275E+03 energy without entropy= -0.668532806275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8797622E-05 (-0.4940184E-05) number of electron 560.0000000 magnetization augmentation part 34.7502665 magnetization free energy = -0.668532797478E+03 energy without entropy= -0.668532797478E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8470 2 -38.4051 3 -38.8308 4 -38.8308 5 -37.9192 6 -39.4075 7 -38.6033 8 -38.6033 9 -43.1878 10 -43.1878 11 -43.6280 12 -43.6280 13 -43.7955 14 -43.8780 15 -43.3383 16 -43.3383 17 -98.1110 18 -98.1110 19 -97.8070 20 -97.8070 21 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0.002745 0.011619 0.003414 1.71985 14.57754 22.92926 0.002745 -0.011619 0.003414 3.24935 1.88205 0.09753 -0.012500 0.017150 0.003401 3.24935 14.17355 0.09753 -0.012500 -0.017150 0.003401 8.00116 1.86479 4.02150 -0.009628 -0.031205 0.001723 8.00116 14.19081 4.02150 -0.009628 0.031205 0.001723 7.72684 3.06284 3.05936 0.014205 -0.008998 0.012870 7.72684 12.99276 3.05936 0.014205 0.008998 0.012870 5.47474 0.00000 5.14762 0.018218 0.000000 -0.011073 4.11874 0.00000 5.94930 -0.003643 0.000000 0.002776 ----------------------------------------------------------------------------------- total drift: 0.017727 0.000000 0.016335 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6190437485 eV energy without entropy= -677.6190437485 energy(sigma->0) = -677.61904375 d Force = 0.5322457E-03[ 0.464E-03, 0.601E-03] d Energy = 0.5083265E-03 0.239E-04 d Force = 0.2814835E+01[ 0.282E+01, 0.281E+01] d Ewald = 0.2814834E+01 0.404E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000508 1 .order -0.000532 -0.000601 -0.000464 (g-gl).g = 0.813E-02 g.g = 0.748E-02 gl.gl = 0.336E-02 g(Force) = 0.748E-02 g(Stress)= 0.000E+00 ortho = 0.344E-03 gamma = 2.42030 trial = 0.07226 opt step = 0.28904 (harmonic = 0.31714) maximal distance =0.00411047 next E = -677.619854 (d E = -0.00132) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5002661E-04 (-0.8437410E-01) number of electron 559.9999999 magnetization augmentation part 34.7513178 magnetization free energy = -0.668532756249E+03 energy without entropy= -0.668532756249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1726741E-02 (-0.2003329E-02) number of electron 559.9999999 magnetization augmentation part 34.7517239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8877 0.8877 free energy = -0.668534482990E+03 energy without entropy= -0.668534482990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9307512E-04 (-0.4725172E-04) number of electron 559.9999999 magnetization augmentation part 34.7512170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 1.0251 1.5324 free energy = -0.668534389915E+03 energy without entropy= -0.668534389915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1915854E-04 (-0.3457420E-04) number of electron 559.9999999 magnetization augmentation part 34.7508806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 1.9387 0.9510 0.9510 free energy = -0.668534370756E+03 energy without entropy= -0.668534370756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2104767E-05 (-0.6219835E-05) number of electron 559.9999999 magnetization augmentation part 34.7508806 magnetization free energy = -0.668534368651E+03 energy without entropy= -0.668534368651E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8505 2 -38.4061 3 -38.8312 4 -38.8312 5 -37.9191 6 -39.4066 7 -38.6026 8 -38.6026 9 -43.1899 10 -43.1899 11 -43.6253 12 -43.6253 13 -43.7965 14 -43.8769 15 -43.3386 16 -43.3386 17 -98.1114 18 -98.1114 19 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22.92931 -0.004321 0.000818 0.003218 1.72007 14.57732 22.92931 -0.004321 -0.000818 0.003218 3.24938 1.88231 0.09737 -0.004477 0.011761 0.004414 3.24938 14.17329 0.09737 -0.004477 -0.011761 0.004414 8.00059 1.86475 4.02081 -0.004111 -0.018230 -0.000700 8.00059 14.19085 4.02081 -0.004111 0.018230 -0.000700 7.72731 3.06324 3.05888 0.012271 -0.007102 0.010554 7.72731 12.99236 3.05888 0.012271 0.007102 0.010554 5.47468 0.00000 5.14724 0.019382 0.000000 -0.009093 4.11901 0.00000 5.94896 -0.007536 0.000000 0.003915 ----------------------------------------------------------------------------------- total drift: 0.013921 0.000000 0.003879 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6202182689 eV energy without entropy= -677.6202182689 energy(sigma->0) = -677.62021827 d Force = 0.1164722E-02[ 0.938E-03, 0.139E-02] d Energy = 0.1174520E-02-0.980E-05 d Force = 0.8454280E+01[ 0.846E+01, 0.845E+01] d Ewald = 0.8454280E+01-0.317E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5116321E-02 (-0.3387233E+00) number of electron 559.9999996 magnetization augmentation part 34.7535208 magnetization free energy = -0.668529254435E+03 energy without entropy= -0.668529254435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7213320E-02 (-0.8223172E-02) number of electron 559.9999996 magnetization augmentation part 34.7546240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8765 0.8765 free energy = -0.668536467755E+03 energy without entropy= -0.668536467755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4012072E-03 (-0.1868938E-03) number of electron 559.9999996 magnetization augmentation part 34.7533753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2689 1.0273 1.5104 free energy = -0.668536066547E+03 energy without entropy= -0.668536066547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8258029E-04 (-0.1410567E-03) number of electron 559.9999996 magnetization augmentation part 34.7525497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2664 1.8667 0.9663 0.9663 free energy = -0.668535983967E+03 energy without entropy= -0.668535983967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1195174E-04 (-0.2573170E-04) number of electron 559.9999996 magnetization augmentation part 34.7526218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 2.4186 1.0191 1.0191 0.8268 free energy = -0.668535972015E+03 energy without entropy= -0.668535972015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8630857E-05 (-0.4946758E-05) number of electron 559.9999996 magnetization augmentation part 34.7526218 magnetization free energy = -0.668535980646E+03 energy without entropy= -0.668535980646E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1252155 Edisp (eV): -9.08506 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 94333.29475 93877.15957************ 0.00000 -0.00000 958.55596 Hartree103437.42008103559.96201-92468.79435 0.00000 -0.00000 573.04757 E(xc) -2504.99327 -2507.89044 -2507.11457 0.00000 -0.00000 3.27270 Local ************************190789.85143 0.00000 0.00000 -1423.35445 n-local -662.98539 -681.56882 -676.92865 -0.00000 0.00000 -3.99853 augment 149.77694 163.55693 161.40101 0.00000 0.00000 -6.21530 Kinetic 10105.54933 10327.39776 10266.48405 0.00000 -0.00000 -102.39511 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.56005 -9.38458 -8.11444 0.00000 -0.00000 0.24471 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0.42264 13.65795 3.11328 -0.025357 -0.003943 0.000061 4.41710 5.59758 0.66203 0.001959 -0.000128 0.009063 4.41710 10.45802 0.66203 0.001959 0.000128 0.009063 5.23435 6.67990 1.32274 -0.002718 -0.006887 -0.007565 5.23435 9.37570 1.32274 -0.002718 0.006887 -0.007565 1.72051 1.47874 22.92941 -0.018602 -0.020960 0.002582 1.72051 14.57686 22.92941 -0.018602 0.020960 0.002582 3.24944 1.88284 0.09705 0.011447 0.000959 0.006161 3.24944 14.17276 0.09705 0.011447 -0.000959 0.006161 7.99945 1.86466 4.01944 0.006684 0.006901 -0.005396 7.99945 14.19094 4.01944 0.006684 -0.006901 -0.005396 7.72824 3.06404 3.05793 0.008456 -0.003460 0.005838 7.72824 12.99156 3.05793 0.008456 0.003460 0.005838 5.47456 0.00000 5.14647 0.021710 0.000000 -0.005438 4.11954 0.00000 5.94829 -0.015940 0.000000 0.005980 ----------------------------------------------------------------------------------- total drift: 0.010404 -0.000000 0.009277 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6210426362 eV energy without entropy= -677.6210426362 energy(sigma->0) = -677.62104264 d Force = 0.7502344E-03[-0.376E-03, 0.188E-02] d Energy = 0.8243673E-03-0.741E-04 d Force = 0.1695255E+02[ 0.170E+02, 0.169E+02] d Ewald = 0.1695255E+02-0.223E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2541466E-03 (-0.5624510E-01) number of electron 559.9999994 magnetization augmentation part 34.7519561 magnetization free energy = -0.668536226162E+03 energy without entropy= -0.668536226162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1230403E-02 (-0.1384486E-02) number of electron 559.9999994 magnetization augmentation part 34.7528749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9532 0.9532 free energy = -0.668537456565E+03 energy without entropy= -0.668537456565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6206874E-04 (-0.3123103E-04) number of electron 559.9999994 magnetization augmentation part 34.7522493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 1.0521 1.7553 free energy = -0.668537394497E+03 energy without entropy= -0.668537394497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1117428E-04 (-0.2343160E-04) number of electron 559.9999994 magnetization augmentation part 34.7518347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 1.9584 0.9577 0.9577 free energy = -0.668537383322E+03 energy without entropy= -0.668537383322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1480621E-05 (-0.4620747E-05) number of electron 559.9999994 magnetization augmentation part 34.7518347 magnetization free energy = -0.668537381842E+03 energy without entropy= -0.668537381842E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8582 2 -38.4073 3 -38.8306 4 -38.8306 5 -37.9222 6 -39.4054 7 -38.5993 8 -38.5993 9 -43.1941 10 -43.1941 11 -43.6185 12 -43.6185 13 -43.7988 14 -43.8777 15 -43.3385 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-0.013065 -0.015552 0.002684 1.72050 14.57689 22.92948 -0.013065 0.015552 0.002684 3.24958 1.88306 0.09698 0.013943 -0.000658 0.006016 3.24958 14.17254 0.09698 0.013943 0.000658 0.006016 7.99907 1.86469 4.01885 0.008108 0.010462 -0.005523 7.99907 14.19091 4.01885 0.008108 -0.010462 -0.005523 7.72869 3.06432 3.05761 0.001393 0.000026 -0.002414 7.72869 12.99128 3.05761 0.001393 -0.000026 -0.002414 5.47473 0.00000 5.14612 0.018391 0.000000 0.002584 4.11959 0.00000 5.94808 -0.014202 0.000000 0.006010 ----------------------------------------------------------------------------------- total drift: 0.014556 0.000000 -0.000829 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6221426101 eV energy without entropy= -677.6221426101 energy(sigma->0) = -677.62214261 d Force = 0.1059664E-02[ 0.748E-03, 0.137E-02] d Energy = 0.1099974E-02-0.403E-04 d Force = 0.8448226E+01[ 0.845E+01, 0.845E+01] d Ewald = 0.8448225E+01 0.754E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001100 1 .order -0.001060 -0.001371 -0.000748 (g-gl).g = 0.624E-02 g.g = 0.750E-02 gl.gl = 0.748E-02 g(Force) = 0.750E-02 g(Stress)= 0.000E+00 ortho =-0.866E-03 gamma = 0.83445 trial = 0.20233 opt step = 0.34814 (harmonic = 0.44563) maximal distance =0.00419931 next E = -677.622427 (d E = -0.00138) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1975535E-04 (-0.2907602E-01) number of electron 559.9999993 magnetization augmentation part 34.7514066 magnetization free energy = -0.668537363567E+03 energy without entropy= -0.668537363567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6339699E-03 (-0.7163156E-03) number of electron 559.9999993 magnetization augmentation part 34.7520932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9587 0.9587 free energy = -0.668537997537E+03 energy without entropy= -0.668537997537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3376797E-04 (-0.1617187E-04) number of electron 559.9999993 magnetization augmentation part 34.7516576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 1.0445 1.7793 free energy = -0.668537963769E+03 energy without entropy= -0.668537963769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5777103E-05 (-0.1256060E-04) number of electron 559.9999993 magnetization augmentation part 34.7513590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2935 1.9572 0.9616 0.9616 free energy = -0.668537957992E+03 energy without entropy= -0.668537957992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1014123E-05 (-0.2460490E-05) number of electron 559.9999993 magnetization augmentation part 34.7513590 magnetization free energy = -0.668537956978E+03 energy without entropy= -0.668537956978E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8581 2 -38.4058 3 -38.8293 4 -38.8293 5 -37.9256 6 -39.4060 7 -38.5973 8 -38.5973 9 -43.1939 10 -43.1939 11 -43.6171 12 -43.6171 13 -43.7991 14 -43.8807 15 -43.3375 16 -43.3375 17 -98.1130 18 -98.1130 19 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22.92952 -0.008976 -0.011609 0.002659 1.72050 14.57691 22.92952 -0.008976 0.011609 0.002659 3.24967 1.88321 0.09693 0.015592 -0.001771 0.005889 3.24967 14.17239 0.09693 0.015592 0.001771 0.005889 7.99880 1.86471 4.01843 0.009196 0.013051 -0.005806 7.99880 14.19089 4.01843 0.009196 -0.013051 -0.005806 7.72901 3.06453 3.05738 -0.003644 0.002643 -0.008456 7.72901 12.99107 3.05738 -0.003644 -0.002643 -0.008456 5.47485 0.00000 5.14587 0.015739 0.000000 0.008666 4.11963 0.00000 5.94794 -0.012846 0.000000 0.006016 ----------------------------------------------------------------------------------- total drift: 0.010221 0.000000 -0.007447 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6225009197 eV energy without entropy= -677.6225009197 energy(sigma->0) = -677.62250092 d Force = 0.3623351E-03[ 0.185E-03, 0.539E-03] d Energy = 0.3583096E-03 0.403E-05 d Force = 0.6092162E+01[ 0.609E+01, 0.609E+01] d Ewald = 0.6092163E+01-0.680E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2301525E-02 (-0.1164168E+00) number of electron 559.9999991 magnetization augmentation part 34.7503382 magnetization free energy = -0.668535656466E+03 energy without entropy= -0.668535656466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2532582E-02 (-0.2866267E-02) number of electron 559.9999991 magnetization augmentation part 34.7517364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9525 0.9525 free energy = -0.668538189048E+03 energy without entropy= -0.668538189048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1410446E-03 (-0.6551591E-04) number of electron 559.9999991 magnetization augmentation part 34.7507981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 1.0524 1.7504 free energy = -0.668538048004E+03 energy without entropy= -0.668538048004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3033506E-04 (-0.5023000E-04) number of electron 559.9999991 magnetization augmentation part 34.7501694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 1.9509 0.9546 0.9546 free energy = -0.668538017669E+03 energy without entropy= -0.668538017669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6234601E-05 (-0.9995874E-05) number of electron 559.9999991 magnetization augmentation part 34.7501694 magnetization free energy = -0.668538011434E+03 energy without entropy= -0.668538011434E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8579 2 -38.4028 3 -38.8272 4 -38.8272 5 -37.9317 6 -39.4073 7 -38.5938 8 -38.5938 9 -43.1934 10 -43.1934 11 -43.6146 12 -43.6146 13 -43.7997 14 -43.8866 15 -43.3356 16 -43.3356 17 -98.1142 18 -98.1142 19 -97.8133 20 -97.8133 21 -99.0670 22 -99.0670 23 -98.7025 24 -98.7025 25 -97.1438 26 -96.8710 27 -96.6867 28 -96.6867 29 -98.1053 30 -97.4778 31 -96.4639 32 -96.4639 33 -77.8512 34 -77.8512 35 -77.7058 36 -77.7058 37 -77.7586 38 -77.7586 39 -77.5333 40 -77.5333 41 -77.2968 42 -77.2968 43 -77.3174 44 -77.3174 45 -77.9396 46 -77.9396 47 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0.595E+02 0.568E-12 0.327E-12 -.895E-12 0.112E+02 0.000E+00 -.596E+02 0.148E-02 0.539E-11 0.127E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14244 8.02780 3.75964 -0.006086 0.000000 -0.003240 4.54430 8.02780 6.48966 -0.001774 0.000000 0.019104 5.45377 13.33072 6.32852 0.001749 -0.001222 -0.006584 5.45377 2.72488 6.32852 0.001749 0.001222 -0.006584 1.45548 0.00000 8.15191 -0.012640 0.000000 -0.010760 3.03146 0.00000 3.26889 0.000953 0.000000 0.002146 3.13962 4.75773 4.47885 -0.009144 0.008846 -0.024717 3.13962 11.29787 4.47885 -0.009144 -0.008846 -0.024717 8.88673 11.91805 5.26346 -0.013777 0.010839 0.005716 8.88673 4.13755 5.26346 -0.013777 -0.010839 0.005716 2.02083 3.48500 1.45746 -0.002448 0.024276 0.023085 2.02083 12.57060 1.45746 -0.002448 -0.024276 0.023085 1.33337 8.02780 1.32804 0.056883 0.000000 -0.008952 6.05120 0.00000 1.40757 0.015904 0.000000 0.000278 6.52962 11.86219 9.29237 0.009036 0.008296 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0.00000 5.14537 0.010891 0.000000 0.020403 4.11970 0.00000 5.94764 -0.010290 0.000000 0.005892 ----------------------------------------------------------------------------------- total drift: 0.011626 -0.000000 -0.002353 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6221223411 eV energy without entropy= -677.6221223411 energy(sigma->0) = -677.62212234 d Force =-0.3578131E-03[-0.109E-02, 0.371E-03] d Energy =-0.3785786E-03 0.208E-04 d Force = 0.1219412E+02[ 0.122E+02, 0.122E+02] d Ewald = 0.1219413E+02-0.283E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1192804E-02 (-0.6491538E-01) number of electron 559.9999992 magnetization augmentation part 34.7513565 magnetization free energy = -0.668536824864E+03 energy without entropy= -0.668536824864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1385060E-02 (-0.1567575E-02) number of electron 559.9999992 magnetization augmentation part 34.7505796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9554 0.9554 free energy = -0.668538209925E+03 energy without entropy= -0.668538209925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7751814E-04 (-0.3633955E-04) number of electron 559.9999992 magnetization augmentation part 34.7510598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 1.0664 1.7114 free energy = -0.668538132407E+03 energy without entropy= -0.668538132407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1676607E-04 (-0.2688764E-04) number of electron 559.9999992 magnetization augmentation part 34.7514285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 1.9398 0.9457 0.9457 free energy = -0.668538115641E+03 energy without entropy= -0.668538115641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2313485E-05 (-0.5041655E-05) number of electron 559.9999992 magnetization augmentation part 34.7514285 magnetization free energy = -0.668538113327E+03 energy without entropy= -0.668538113327E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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----------------------------------------------------------------------------------- 8.14166 8.02780 3.75863 -0.003661 0.000000 -0.002704 4.54462 8.02780 6.48773 -0.001696 0.000000 0.018977 5.45413 13.33092 6.32875 -0.000048 -0.000738 -0.006636 5.45413 2.72468 6.32875 -0.000048 0.000738 -0.006636 1.45684 0.00000 8.15373 -0.015624 0.000000 -0.010972 3.03106 0.00000 3.26924 0.002326 0.000000 0.000927 3.13960 4.75702 4.47859 -0.008932 0.008998 -0.021365 3.13960 11.29858 4.47859 -0.008932 -0.008998 -0.021365 8.88649 11.91805 5.26379 -0.012245 0.010550 0.004966 8.88649 4.13755 5.26379 -0.012245 -0.010550 0.004966 2.02066 3.48508 1.45795 -0.003513 0.020891 0.021973 2.02066 12.57052 1.45795 -0.003513 -0.020891 0.021973 1.33431 8.02780 1.32804 0.051047 0.000000 -0.011026 6.05097 0.00000 1.40755 0.011239 0.000000 0.004487 6.52986 11.86109 9.29169 0.006687 0.004979 0.007246 6.52986 4.19451 9.29169 0.006687 -0.004979 0.007246 8.44255 13.18263 8.11985 -0.045696 -0.036198 -0.026115 8.44255 2.87297 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0.000000 -0.002002 1.76362 2.25799 3.98012 -0.008406 0.010897 -0.000110 1.76362 13.79761 3.98012 -0.008406 -0.010897 -0.000110 0.42266 2.39797 3.11226 0.020324 0.003067 0.000791 0.42266 13.65763 3.11226 0.020324 -0.003067 0.000791 4.41873 5.59808 0.66261 0.002167 0.000260 0.007292 4.41873 10.45752 0.66261 0.002167 -0.000260 0.007292 5.23704 6.67949 1.32240 0.007520 -0.001539 0.005187 5.23704 9.37611 1.32240 0.007520 0.001539 0.005187 1.72050 1.47868 22.92955 -0.006893 -0.009485 0.002583 1.72050 14.57692 22.92955 -0.006893 0.009485 0.002583 3.24972 1.88329 0.09691 0.016368 -0.002214 0.005733 3.24972 14.17231 0.09691 0.016368 0.002214 0.005733 7.99866 1.86472 4.01821 0.009398 0.014304 -0.005855 7.99866 14.19088 4.01821 0.009398 -0.014304 -0.005855 7.72917 3.06463 3.05727 -0.006394 0.004106 -0.011702 7.72917 12.99097 3.05727 -0.006394 -0.004106 -0.011702 5.47491 0.00000 5.14574 0.014397 0.000000 0.011604 4.11965 0.00000 5.94786 -0.012175 0.000000 0.005880 ----------------------------------------------------------------------------------- total drift: 0.019930 -0.000000 -0.005211 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6225470358 eV energy without entropy= -677.6225470358 energy(sigma->0) = -677.62254704 d Force = 0.4144728E-03[ 0.190E-04, 0.810E-03] d Energy = 0.4246947E-03-0.102E-04 d Force =-0.9093380E+01[-0.909E+01,-0.910E+01] d Ewald =-0.9093383E+01 0.270E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5465820E-03 (-0.3418351E-01) number of electron 559.9999991 magnetization augmentation part 34.7498883 magnetization free energy = -0.668538662222E+03 energy without entropy= -0.668538662222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6882986E-03 (-0.7908722E-03) number of electron 559.9999991 magnetization augmentation part 34.7509818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8612 0.8612 free energy = -0.668539350521E+03 energy without entropy= -0.668539350521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3582102E-04 (-0.1953946E-04) number of electron 559.9999991 magnetization augmentation part 34.7504808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 1.0412 1.6676 free energy = -0.668539314700E+03 energy without entropy= -0.668539314700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1267502E-04 (-0.1585968E-04) number of electron 559.9999991 magnetization augmentation part 34.7499424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 2.0338 0.8824 0.8824 free energy = -0.668539302025E+03 energy without entropy= -0.668539302025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1028922E-05 (-0.2670650E-05) number of electron 559.9999991 magnetization augmentation part 34.7499424 magnetization free energy = -0.668539300996E+03 energy without entropy= -0.668539300996E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.002597 -0.002719 0.005506 5.23810 6.67932 1.32234 0.007917 0.000172 0.005147 5.23810 9.37628 1.32234 0.007917 -0.000172 0.005147 1.72041 1.47854 22.92963 0.000795 -0.000860 0.002551 1.72041 14.57706 22.92963 0.000795 0.000860 0.002551 3.25002 1.88342 0.09693 0.006735 0.001108 0.003307 3.25002 14.17218 0.09693 0.006735 -0.001108 0.003307 7.99848 1.86492 4.01770 0.004845 0.000930 -0.002277 7.99848 14.19068 4.01770 0.004845 -0.000930 -0.002277 7.72943 3.06489 3.05689 -0.004504 0.002174 -0.008450 7.72943 12.99071 3.05689 -0.004504 -0.002174 -0.008450 5.47521 0.00000 5.14562 0.013540 0.000000 0.007941 4.11954 0.00000 5.94778 -0.004553 0.000000 0.004443 ----------------------------------------------------------------------------------- total drift: 0.011878 -0.000000 -0.001177 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6235622655 eV energy without entropy= -677.6235622655 energy(sigma->0) = -677.62356227 d Force = 0.1016364E-02[ 0.813E-03, 0.122E-02] d Energy = 0.1015230E-02 0.113E-05 d Force = 0.8285410E+01[ 0.829E+01, 0.828E+01] d Ewald = 0.8285411E+01-0.172E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001015 1 .order -0.001016 -0.001219 -0.000813 (g-gl).g = 0.461E-02 g.g = 0.500E-02 gl.gl = 0.750E-02 g(Force) = 0.500E-02 g(Stress)= 0.000E+00 ortho =-0.876E-04 gamma = 0.61521 trial = 0.24633 opt step = 0.73942 (harmonic = 0.73942) maximal distance =0.00523515 next E = -677.624377 (d E = -0.00183) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1478927E-02 (-0.1366776E+00) number of electron 559.9999989 magnetization augmentation part 34.7473041 magnetization free energy = -0.668537823099E+03 energy without entropy= -0.668537823099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2808863E-02 (-0.3210250E-02) number of electron 559.9999989 magnetization augmentation part 34.7497586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8654 0.8654 free energy = -0.668540631961E+03 energy without entropy= -0.668540631961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1433925E-03 (-0.7814602E-04) number of electron 559.9999989 magnetization augmentation part 34.7486437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 1.0265 1.7101 free energy = -0.668540488569E+03 energy without entropy= -0.668540488569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4270710E-04 (-0.6708168E-04) number of electron 559.9999989 magnetization augmentation part 34.7474679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2675 2.0285 0.8870 0.8870 free energy = -0.668540445862E+03 energy without entropy= -0.668540445862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7325936E-05 (-0.1149812E-04) number of electron 559.9999989 magnetization augmentation part 34.7476829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3094 2.4229 0.9869 0.9869 0.8409 free energy = -0.668540438536E+03 energy without entropy= -0.668540438536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1605840E-05 (-0.4510145E-05) number of electron 559.9999989 magnetization augmentation part 34.7476829 magnetization free energy = -0.668540440142E+03 energy without entropy= -0.668540440142E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8558 2 -38.4127 3 -38.8292 4 -38.8292 5 -37.9275 6 -39.4108 7 -38.5991 8 -38.5991 9 -43.1945 10 -43.1945 11 -43.6248 12 -43.6248 13 -43.8025 14 -43.8903 15 -43.3410 16 -43.3410 17 -98.1152 18 -98.1152 19 -97.8173 20 -97.8173 21 -99.0688 22 -99.0688 23 -98.7041 24 -98.7041 25 -97.1406 26 -96.8725 27 -96.6865 28 -96.6865 29 -98.1053 30 -97.4814 31 -96.4668 32 -96.4668 33 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0.810E+01 0.000E+00 0.554E+00 0.309E-04 -.282E-12 -.543E-03 ----------------------------------------------------------------------------------------------- -.119E+02 0.332E-11 0.594E+02 -.668E-12 -.140E-12 -.698E-11 0.120E+02 0.000E+00 -.593E+02 0.221E-02 -.112E-12 -.147E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14315 8.02780 3.76065 -0.003653 0.000000 -0.006611 4.54390 8.02780 6.49246 -0.000605 0.000000 0.017093 5.45339 13.33048 6.32803 0.001876 0.002077 -0.007081 5.45339 2.72512 6.32803 0.001876 -0.002077 -0.007081 1.45345 0.00000 8.14953 -0.012587 0.000000 -0.006922 3.03197 0.00000 3.26854 0.001561 0.000000 0.003529 3.13934 4.75883 4.47836 -0.008801 0.007205 -0.024883 3.13934 11.29677 4.47836 -0.008801 -0.007205 -0.024883 8.88656 11.91844 5.26327 -0.006500 0.002253 -0.004137 8.88656 4.13716 5.26327 -0.006500 -0.002253 -0.004137 2.02088 3.48567 1.45771 0.007958 0.012153 0.009400 2.02088 12.56993 1.45771 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0.005121 7.99814 14.19030 4.01668 -0.004674 0.026342 0.005121 7.72995 3.06540 3.05614 -0.001024 -0.001555 -0.002294 7.72995 12.99020 3.05614 -0.001024 0.001555 -0.002294 5.47580 0.00000 5.14537 0.011726 0.000000 0.000301 4.11933 0.00000 5.94761 0.010482 0.000000 0.001579 ----------------------------------------------------------------------------------- total drift: 0.011040 0.000000 -0.003590 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6243573502 eV energy without entropy= -677.6243573502 energy(sigma->0) = -677.62435735 d Force = 0.7673590E-03[-0.932E-04, 0.163E-02] d Energy = 0.7950848E-03-0.277E-04 d Force = 0.1660202E+02[ 0.166E+02, 0.166E+02] d Ewald = 0.1660202E+02-0.142E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2293691E-03 (-0.6988737E-01) number of electron 559.9999989 magnetization augmentation part 34.7478701 magnetization free energy = -0.668540209167E+03 energy without entropy= -0.668540209167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1499278E-02 (-0.1666460E-02) number of electron 559.9999989 magnetization augmentation part 34.7481651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9697 0.9697 free energy = -0.668541708445E+03 energy without entropy= -0.668541708445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8161440E-04 (-0.3731370E-04) number of electron 559.9999989 magnetization augmentation part 34.7478171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 1.0443 1.7819 free energy = -0.668541626830E+03 energy without entropy= -0.668541626830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1565409E-04 (-0.2582974E-04) number of electron 559.9999989 magnetization augmentation part 34.7476734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2503 1.9345 0.9081 0.9081 free energy = -0.668541611176E+03 energy without entropy= -0.668541611176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5653928E-06 (-0.4412944E-05) number of electron 559.9999989 magnetization augmentation part 34.7476734 magnetization free energy = -0.668541610611E+03 energy without entropy= -0.668541610611E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8569 2 -38.4148 3 -38.8287 4 -38.8287 5 -37.9308 6 -39.4106 7 -38.5995 8 -38.5995 9 -43.1953 10 -43.1953 11 -43.6259 12 -43.6259 13 -43.8047 14 -43.8847 15 -43.3420 16 -43.3420 17 -98.1166 18 -98.1166 19 -97.8161 20 -97.8161 21 -99.0683 22 -99.0683 23 -98.7036 24 -98.7036 25 -97.1406 26 -96.8729 27 -96.6892 28 -96.6892 29 -98.1075 30 -97.4824 31 -96.4677 32 -96.4677 33 -77.8438 34 -77.8438 35 -77.7149 36 -77.7149 37 -77.7653 38 -77.7653 39 -77.5178 40 -77.5178 41 -77.3085 42 -77.3085 43 -77.3029 44 -77.3029 45 -77.9491 46 -77.9491 47 -77.3744 48 -77.3744 49 -78.9430 50 -79.8328 51 -78.7337 52 -78.7337 53 -77.0137 54 -77.0137 55 -78.5975 56 -78.5975 57 -78.7257 58 -78.7257 59 -78.9914 60 -78.5218 61 -78.5218 62 -78.4793 63 -78.4793 64 -78.6003 65 -78.6003 66 -78.8083 67 -78.8083 68 -78.6473 69 -78.6473 70 -78.1024 71 -78.1024 72 -78.7380 73 -78.7380 74 -78.1061 75 -78.1061 76 -79.9414 77 -76.7940 78 -79.2465 79 -79.2465 80 -77.6959 81 -77.6959 82 -79.4370 83 -79.4370 84 -79.4878 85 -79.4878 86 -78.5476 87 -42.8698 88 -41.8278 89 -42.4887 90 -43.8829 91 -41.6123 92 -41.6123 93 -42.1278 94 -42.1278 95 -40.8328 96 -40.8328 97 -40.8972 98 -40.8972 99 -41.8680 100 -41.8680 101 -41.5565 102 -41.5565 103 -42.1512 104 -42.1512 105 -41.4768 106 -41.4768 107 -42.0650 108 -42.6078 109 -42.5014 110 -44.0145 111 -40.8898 112 -40.7298 113 -41.9367 114 -41.9367 115 -42.7150 116 -42.7150 117 -41.6246 118 -41.6246 119 -41.4469 120 -41.4469 121 -42.4567 122 -42.4567 123 -43.0037 124 -43.0037 125 -42.8555 126 -42.8555 127 -42.4064 128 -42.4064 129 -42.4132 130 -42.3470 E-fermi : -3.1966 XC(G=0): -4.2270 alpha+bet : -3.3226 Fermi energy: -3.1965846960 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.2239 2.00000 102 -12.2066 2.00000 103 -12.0860 2.00000 104 -12.0486 2.00000 105 -11.8716 2.00000 106 -11.7582 2.00000 107 -11.6947 2.00000 108 -11.6607 2.00000 109 -11.6147 2.00000 110 -11.6041 2.00000 111 -11.5895 2.00000 112 -11.4274 2.00000 113 -11.2275 2.00000 114 -11.1740 2.00000 115 -11.1184 2.00000 116 -11.0827 2.00000 117 -11.0488 2.00000 118 -10.9979 2.00000 119 -10.9898 2.00000 120 -10.9335 2.00000 121 -10.8154 2.00000 122 -10.7327 2.00000 123 -10.5607 2.00000 124 -10.5501 2.00000 125 -10.4500 2.00000 126 -10.4042 2.00000 127 -10.2847 2.00000 128 -10.2015 2.00000 129 -10.0455 2.00000 130 -10.0311 2.00000 131 -9.9570 2.00000 132 -9.9284 2.00000 133 -9.8840 2.00000 134 -9.8640 2.00000 135 -9.8199 2.00000 136 -9.7860 2.00000 137 -9.7802 2.00000 138 -9.7315 2.00000 139 -9.7202 2.00000 140 -9.7125 2.00000 141 -9.6889 2.00000 142 -9.5688 2.00000 143 -9.5337 2.00000 144 -9.4278 2.00000 145 -9.4172 2.00000 146 -9.3288 2.00000 147 -9.1911 2.00000 148 -9.1849 2.00000 149 -9.1085 2.00000 150 -9.0849 2.00000 151 -9.0601 2.00000 152 -9.0200 2.00000 153 -8.9586 2.00000 154 -8.8919 2.00000 155 -8.8555 2.00000 156 -8.8475 2.00000 157 -8.8375 2.00000 158 -8.7153 2.00000 159 -8.6645 2.00000 160 -8.4809 2.00000 161 -8.4479 2.00000 162 -8.4032 2.00000 163 -8.1393 2.00000 164 -8.0141 2.00000 165 -7.9771 2.00000 166 -7.7176 2.00000 167 -7.5956 2.00000 168 -7.5944 2.00000 169 -7.5261 2.00000 170 -7.4715 2.00000 171 -7.4346 2.00000 172 -7.3467 2.00000 173 -7.2690 2.00000 174 -7.2403 2.00000 175 -7.2012 2.00000 176 -7.1840 2.00000 177 -7.1368 2.00000 178 -7.0979 2.00000 179 -7.0899 2.00000 180 -7.0721 2.00000 181 -7.0292 2.00000 182 -6.9841 2.00000 183 -6.9726 2.00000 184 -6.8887 2.00000 185 -6.8202 2.00000 186 -6.7604 2.00000 187 -6.7598 2.00000 188 -6.7425 2.00000 189 -6.7261 2.00000 190 -6.6547 2.00000 191 -6.6329 2.00000 192 -6.5657 2.00000 193 -6.4966 2.00000 194 -6.4953 2.00000 195 -6.4863 2.00000 196 -6.4677 2.00000 197 -6.4453 2.00000 198 -6.4006 2.00000 199 -6.3864 2.00000 200 -6.3712 2.00000 201 -6.3030 2.00000 202 -6.2857 2.00000 203 -6.2814 2.00000 204 -6.2778 2.00000 205 -6.2146 2.00000 206 -6.1855 2.00000 207 -6.1108 2.00000 208 -6.0646 2.00000 209 -6.0627 2.00000 210 -6.0590 2.00000 211 -6.0159 2.00000 212 -5.9927 2.00000 213 -5.9569 2.00000 214 -5.9409 2.00000 215 -5.8436 2.00000 216 -5.8070 2.00000 217 -5.7913 2.00000 218 -5.7457 2.00000 219 -5.7354 2.00000 220 -5.6788 2.00000 221 -5.6710 2.00000 222 -5.6674 2.00000 223 -5.6004 2.00000 224 -5.5683 2.00000 225 -5.5429 2.00000 226 -5.5038 2.00000 227 -5.4869 2.00000 228 -5.4347 2.00000 229 -5.3621 2.00000 230 -5.3568 2.00000 231 -5.3525 2.00000 232 -5.3307 2.00000 233 -5.2504 2.00000 234 -5.1581 2.00000 235 -5.1537 2.00000 236 -5.1226 2.00000 237 -5.1168 2.00000 238 -5.0661 2.00000 239 -5.0273 2.00000 240 -5.0272 2.00000 241 -5.0232 2.00000 242 -5.0177 2.00000 243 -4.8834 2.00000 244 -4.8717 2.00000 245 -4.8276 2.00000 246 -4.7960 2.00000 247 -4.7548 2.00000 248 -4.7394 2.00000 249 -4.7198 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0.00000 301 3.1426 0.00000 302 3.1669 0.00000 303 3.1831 0.00000 304 3.2678 0.00000 305 3.3198 0.00000 306 3.3426 0.00000 307 3.4069 0.00000 308 3.4369 0.00000 309 3.4465 0.00000 310 3.5209 0.00000 311 3.5524 0.00000 312 3.5612 0.00000 313 3.6120 0.00000 314 3.6428 0.00000 315 3.6705 0.00000 316 3.7212 0.00000 317 3.7244 0.00000 318 3.7441 0.00000 319 3.8076 0.00000 320 3.8127 0.00000 321 3.8797 0.00000 322 3.8901 0.00000 323 3.9287 0.00000 324 3.9422 0.00000 325 3.9786 0.00000 326 4.0439 0.00000 327 4.0604 0.00000 328 4.0790 0.00000 329 4.0939 0.00000 330 4.1017 0.00000 331 4.1389 0.00000 332 4.1492 0.00000 333 4.1906 0.00000 334 4.2112 0.00000 335 4.2853 0.00000 336 4.2890 0.00000 337 4.3100 0.00000 338 4.3191 0.00000 339 4.3259 0.00000 340 4.3381 0.00000 341 4.3719 0.00000 342 4.3952 0.00000 343 4.4420 0.00000 344 4.4652 0.00000 345 4.4779 0.00000 346 4.4859 0.00000 347 4.5365 0.00000 348 4.5983 0.00000 349 4.6001 0.00000 350 4.6245 0.00000 351 4.6514 0.00000 352 4.6603 0.00000 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-22.4246 2.00000 49 -22.4033 2.00000 50 -22.4025 2.00000 51 -22.3562 2.00000 52 -22.0574 2.00000 53 -22.0571 2.00000 54 -22.0236 2.00000 55 -22.0224 2.00000 56 -21.9960 2.00000 57 -21.9950 2.00000 58 -21.9344 2.00000 59 -21.9278 2.00000 60 -21.6864 2.00000 61 -21.6789 2.00000 62 -21.4698 2.00000 63 -17.7537 2.00000 64 -17.1440 2.00000 65 -16.7736 2.00000 66 -16.4999 2.00000 67 -16.4441 2.00000 68 -16.3701 2.00000 69 -16.2543 2.00000 70 -16.0921 2.00000 71 -15.6737 2.00000 72 -15.6116 2.00000 73 -15.5887 2.00000 74 -15.1255 2.00000 75 -15.1218 2.00000 76 -15.0962 2.00000 77 -15.0926 2.00000 78 -15.0866 2.00000 79 -15.0852 2.00000 80 -15.0667 2.00000 81 -15.0380 2.00000 82 -15.0320 2.00000 83 -14.9509 2.00000 84 -14.9424 2.00000 85 -14.8815 2.00000 86 -14.8774 2.00000 87 -14.7857 2.00000 88 -14.7798 2.00000 89 -14.6519 2.00000 90 -14.6347 2.00000 91 -14.6244 2.00000 92 -14.2176 2.00000 93 -14.1721 2.00000 94 -14.1633 2.00000 95 -13.2492 2.00000 96 -13.0271 2.00000 97 -13.0115 2.00000 98 -12.8262 2.00000 99 -12.4324 2.00000 100 -12.3829 2.00000 101 -12.2247 2.00000 102 -12.2036 2.00000 103 -12.0856 2.00000 104 -12.0512 2.00000 105 -11.8795 2.00000 106 -11.7554 2.00000 107 -11.6783 2.00000 108 -11.6484 2.00000 109 -11.6223 2.00000 110 -11.6029 2.00000 111 -11.5907 2.00000 112 -11.4256 2.00000 113 -11.2338 2.00000 114 -11.1733 2.00000 115 -11.1284 2.00000 116 -11.0917 2.00000 117 -11.0372 2.00000 118 -11.0097 2.00000 119 -10.9775 2.00000 120 -10.9398 2.00000 121 -10.7832 2.00000 122 -10.7296 2.00000 123 -10.6136 2.00000 124 -10.5767 2.00000 125 -10.4342 2.00000 126 -10.3504 2.00000 127 -10.2672 2.00000 128 -10.2272 2.00000 129 -10.0465 2.00000 130 -10.0383 2.00000 131 -9.9261 2.00000 132 -9.9242 2.00000 133 -9.8887 2.00000 134 -9.8775 2.00000 135 -9.8279 2.00000 136 -9.8200 2.00000 137 -9.7480 2.00000 138 -9.7262 2.00000 139 -9.7226 2.00000 140 -9.6708 2.00000 141 -9.6138 2.00000 142 -9.6090 2.00000 143 -9.5911 2.00000 144 -9.5621 2.00000 145 -9.5429 2.00000 146 -9.2936 2.00000 147 -9.2087 2.00000 148 -9.1919 2.00000 149 -9.1021 2.00000 150 -9.0440 2.00000 151 -8.9871 2.00000 152 -8.9354 2.00000 153 -8.9237 2.00000 154 -8.8949 2.00000 155 -8.8814 2.00000 156 -8.8342 2.00000 157 -8.8294 2.00000 158 -8.7038 2.00000 159 -8.6503 2.00000 160 -8.4673 2.00000 161 -8.4416 2.00000 162 -8.4057 2.00000 163 -8.1376 2.00000 164 -8.0095 2.00000 165 -7.9771 2.00000 166 -7.7099 2.00000 167 -7.5886 2.00000 168 -7.5859 2.00000 169 -7.5162 2.00000 170 -7.4892 2.00000 171 -7.4802 2.00000 172 -7.3333 2.00000 173 -7.2488 2.00000 174 -7.2459 2.00000 175 -7.1681 2.00000 176 -7.1626 2.00000 177 -7.1449 2.00000 178 -7.1354 2.00000 179 -7.0924 2.00000 180 -7.0867 2.00000 181 -6.9846 2.00000 182 -6.9178 2.00000 183 -6.8863 2.00000 184 -6.8559 2.00000 185 -6.8180 2.00000 186 -6.7583 2.00000 187 -6.7502 2.00000 188 -6.7502 2.00000 189 -6.7139 2.00000 190 -6.7074 2.00000 191 -6.7031 2.00000 192 -6.6080 2.00000 193 -6.5156 2.00000 194 -6.5077 2.00000 195 -6.5055 2.00000 196 -6.4886 2.00000 197 -6.4751 2.00000 198 -6.4086 2.00000 199 -6.4072 2.00000 200 -6.3879 2.00000 201 -6.3233 2.00000 202 -6.3019 2.00000 203 -6.2806 2.00000 204 -6.2717 2.00000 205 -6.2210 2.00000 206 -6.1728 2.00000 207 -6.0958 2.00000 208 -6.0482 2.00000 209 -6.0471 2.00000 210 -6.0198 2.00000 211 -6.0063 2.00000 212 -5.9731 2.00000 213 -5.9561 2.00000 214 -5.9527 2.00000 215 -5.8957 2.00000 216 -5.8272 2.00000 217 -5.7941 2.00000 218 -5.7494 2.00000 219 -5.7259 2.00000 220 -5.6846 2.00000 221 -5.6719 2.00000 222 -5.6558 2.00000 223 -5.6501 2.00000 224 -5.5985 2.00000 225 -5.5660 2.00000 226 -5.5258 2.00000 227 -5.4665 2.00000 228 -5.4240 2.00000 229 -5.3526 2.00000 230 -5.3501 2.00000 231 -5.3500 2.00000 232 -5.3223 2.00000 233 -5.2545 2.00000 234 -5.1601 2.00000 235 -5.1478 2.00000 236 -5.1287 2.00000 237 -5.0995 2.00000 238 -5.0533 2.00000 239 -5.0323 2.00000 240 -5.0292 2.00000 241 -5.0175 2.00000 242 -5.0149 2.00000 243 -4.8743 2.00000 244 -4.8705 2.00000 245 -4.8109 2.00000 246 -4.8031 2.00000 247 -4.7679 2.00000 248 -4.7282 2.00000 249 -4.7103 2.00000 250 -4.7021 2.00000 251 -4.6957 2.00000 252 -4.6634 2.00000 253 -4.6223 2.00000 254 -4.5861 2.00000 255 -4.5812 2.00000 256 -4.4675 2.00000 257 -4.4515 2.00000 258 -4.4365 2.00000 259 -4.4075 2.00000 260 -4.3264 2.00000 261 -4.3029 2.00000 262 -4.2551 2.00000 263 -4.2410 2.00000 264 -4.1940 2.00000 265 -4.1876 2.00000 266 -4.1678 2.00000 267 -4.1636 2.00000 268 -4.1366 2.00000 269 -4.1293 2.00000 270 -4.1143 2.00000 271 -4.1112 2.00000 272 -4.0394 2.00000 273 -3.9891 2.00000 274 -3.9699 2.00000 275 -3.8205 2.00000 276 -3.8118 2.00000 277 -3.6657 2.00000 278 -3.6615 2.00000 279 -3.6189 2.00000 280 -3.4690 2.00000 281 0.8604 0.00000 282 0.9481 0.00000 283 1.3937 0.00000 284 1.4391 0.00000 285 1.7417 0.00000 286 1.8184 0.00000 287 1.8766 0.00000 288 1.9197 0.00000 289 2.1733 0.00000 290 2.2300 0.00000 291 2.3183 0.00000 292 2.3919 0.00000 293 2.6222 0.00000 294 2.6573 0.00000 295 2.7035 0.00000 296 2.8266 0.00000 297 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----------------------------------------------------------------------------------- 8.14375 8.02780 3.76143 -0.003593 0.000000 -0.006922 4.54356 8.02780 6.49483 0.000460 0.000000 0.017937 5.45309 13.33032 6.32760 0.003566 0.001144 -0.006464 5.45309 2.72528 6.32760 0.003566 -0.001144 -0.006464 1.45174 0.00000 8.14756 -0.011036 0.000000 -0.004766 3.03240 0.00000 3.26829 0.002796 0.000000 0.001437 3.13908 4.75974 4.47785 -0.007848 0.007379 -0.024038 3.13908 11.29586 4.47785 -0.007848 -0.007379 -0.024038 8.88648 11.91864 5.26298 -0.004582 -0.002439 -0.006757 8.88648 4.13696 5.26298 -0.004582 0.002439 -0.006757 2.02111 3.48613 1.45776 0.009806 0.009328 0.000779 2.02111 12.56947 1.45776 0.009806 -0.009328 0.000779 1.33446 8.02780 1.32734 0.006501 0.000000 -0.001496 6.05247 0.00000 1.40782 0.003444 0.000000 -0.003718 6.52936 11.86478 9.29427 -0.014035 0.008327 0.004263 6.52936 4.19082 9.29427 -0.014035 -0.008327 0.004263 8.44145 13.18154 8.11769 0.002291 -0.002154 0.001994 8.44145 2.87406 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0.000000 -0.005053 1.76507 2.25921 3.97727 -0.006441 0.006653 0.018318 1.76507 13.79639 3.97727 -0.006441 -0.006653 0.018318 0.42375 2.39864 3.11085 -0.018065 0.000550 0.007148 0.42375 13.65696 3.11085 -0.018065 -0.000550 0.007148 4.42144 5.59898 0.66394 0.000950 -0.000789 0.001290 4.42144 10.45662 0.66394 0.000950 0.000789 0.001290 5.24176 6.67883 1.32221 0.003457 0.003698 -0.004260 5.24176 9.37677 1.32221 0.003457 -0.003698 -0.004260 1.72038 1.47837 22.92993 0.011863 0.006945 0.001892 1.72038 14.57723 22.92993 0.011863 -0.006945 0.001892 3.25079 1.88401 0.09696 -0.009607 0.003039 -0.001529 3.25079 14.17159 0.09696 -0.009607 -0.003039 -0.001529 7.99784 1.86513 4.01609 0.003849 -0.004645 -0.000179 7.99784 14.19047 4.01609 0.003849 0.004645 -0.000179 7.73027 3.06572 3.05561 -0.001188 -0.000879 -0.002826 7.73027 12.98988 3.05561 -0.001188 0.000879 -0.002826 5.47639 0.00000 5.14521 0.005889 0.000000 0.001782 4.11936 0.00000 5.94753 0.000239 0.000000 -0.004125 ----------------------------------------------------------------------------------- total drift: 0.012102 0.000000 -0.012894 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6254040480 eV energy without entropy= -677.6254040480 energy(sigma->0) = -677.62540405 d Force = 0.1020438E-02[ 0.548E-03, 0.149E-02] d Energy = 0.1046698E-02-0.263E-04 d Force = 0.9465751E+01[ 0.947E+01, 0.946E+01] d Ewald = 0.9465750E+01 0.751E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001047 1 .order -0.001020 -0.001493 -0.000548 (g-gl).g = 0.480E-02 g.g = 0.456E-02 gl.gl = 0.500E-02 g(Force) = 0.456E-02 g(Stress)= 0.000E+00 ortho =-0.189E-03 gamma = 0.95887 trial = 0.34119 opt step = 0.53877 (harmonic = 0.53877) maximal distance =0.00392904 next E = -677.625536 (d E = -0.00118) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2641658E-03 (-0.2333516E-01) number of electron 559.9999988 magnetization augmentation part 34.7475998 magnetization free energy = -0.668541347010E+03 energy without entropy= -0.668541347010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5009771E-03 (-0.5600504E-03) number of electron 559.9999988 magnetization augmentation part 34.7477717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9778 0.9778 free energy = -0.668541847988E+03 energy without entropy= -0.668541847988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2717101E-04 (-0.1245573E-04) number of electron 559.9999988 magnetization augmentation part 34.7475946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 1.0296 1.8244 free energy = -0.668541820817E+03 energy without entropy= -0.668541820817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3350113E-05 (-0.9201323E-05) number of electron 559.9999988 magnetization augmentation part 34.7475946 magnetization free energy = -0.668541817466E+03 energy without entropy= -0.668541817466E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8578 2 -38.4160 3 -38.8284 4 -38.8284 5 -37.9337 6 -39.4101 7 -38.5996 8 -38.5996 9 -43.1960 10 -43.1960 11 -43.6263 12 -43.6263 13 -43.8062 14 -43.8802 15 -43.3428 16 -43.3428 17 -98.1176 18 -98.1176 19 -97.8158 20 -97.8158 21 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0.009395 0.001578 0.001552 1.72046 14.57718 22.93001 0.009395 -0.001578 0.001552 3.25089 1.88419 0.09696 -0.007775 0.000101 -0.001619 3.25089 14.17141 0.09696 -0.007775 -0.000101 -0.001619 7.99766 1.86502 4.01574 0.008662 0.007715 -0.003375 7.99766 14.19058 4.01574 0.008662 -0.007715 -0.003375 7.73046 3.06591 3.05530 -0.001505 -0.000525 -0.003483 7.73046 12.98969 3.05530 -0.001505 0.000525 -0.003483 5.47673 0.00000 5.14512 0.002610 0.000000 0.002383 4.11938 0.00000 5.94748 -0.005692 0.000000 -0.007576 ----------------------------------------------------------------------------------- total drift: 0.016230 0.000000 0.000052 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6255392396 eV energy without entropy= -677.6255392396 energy(sigma->0) = -677.62553924 d Force = 0.8234973E-04[-0.152E-03, 0.317E-03] d Energy = 0.1351917E-03-0.528E-04 d Force = 0.5484289E+01[ 0.549E+01, 0.548E+01] d Ewald = 0.5484290E+01-0.122E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.7982249E-04 (-0.2431813E-02) number of electron 559.9999988 magnetization augmentation part 34.7475198 magnetization free energy = -0.668541740994E+03 energy without entropy= -0.668541740994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5343594E-04 (-0.5569022E-04) number of electron 559.9999988 magnetization augmentation part 34.7474957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9159 0.9159 free energy = -0.668541794430E+03 energy without entropy= -0.668541794430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1587010E-05 (-0.9947755E-06) number of electron 559.9999988 magnetization augmentation part 34.7474957 magnetization free energy = -0.668541792843E+03 energy without entropy= -0.668541792843E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8579 2 -38.4164 3 -38.8284 4 -38.8284 5 -37.9338 6 -39.4100 7 -38.5996 8 -38.5996 9 -43.1961 10 -43.1961 11 -43.6261 12 -43.6261 13 -43.8064 14 -43.8800 15 -43.3427 16 -43.3427 17 -98.1178 18 -98.1178 19 -97.8164 20 -97.8164 21 -99.0684 22 -99.0684 23 -98.7024 24 -98.7024 25 -97.1411 26 -96.8736 27 -96.6907 28 -96.6907 29 -98.1078 30 -97.4813 31 -96.4682 32 -96.4682 33 -77.8434 34 -77.8434 35 -77.7152 36 -77.7152 37 -77.7656 38 -77.7656 39 -77.5200 40 -77.5200 41 -77.3091 42 -77.3091 43 -77.3046 44 -77.3046 45 -77.9512 46 -77.9512 47 -77.3741 48 -77.3741 49 -78.9455 50 -79.8351 51 -78.7338 52 -78.7338 53 -77.0145 54 -77.0145 55 -78.5995 56 -78.5995 57 -78.7268 58 -78.7268 59 -78.9927 60 -78.5228 61 -78.5228 62 -78.4806 63 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0.00000 301 3.1443 0.00000 302 3.1670 0.00000 303 3.1833 0.00000 304 3.2688 0.00000 305 3.3195 0.00000 306 3.3416 0.00000 307 3.4074 0.00000 308 3.4371 0.00000 309 3.4472 0.00000 310 3.5214 0.00000 311 3.5500 0.00000 312 3.5613 0.00000 313 3.6112 0.00000 314 3.6420 0.00000 315 3.6698 0.00000 316 3.7211 0.00000 317 3.7254 0.00000 318 3.7438 0.00000 319 3.8069 0.00000 320 3.8133 0.00000 321 3.8795 0.00000 322 3.8905 0.00000 323 3.9293 0.00000 324 3.9414 0.00000 325 3.9778 0.00000 326 4.0427 0.00000 327 4.0612 0.00000 328 4.0797 0.00000 329 4.0933 0.00000 330 4.1025 0.00000 331 4.1381 0.00000 332 4.1485 0.00000 333 4.1905 0.00000 334 4.2104 0.00000 335 4.2858 0.00000 336 4.2895 0.00000 337 4.3092 0.00000 338 4.3190 0.00000 339 4.3278 0.00000 340 4.3379 0.00000 341 4.3719 0.00000 342 4.3978 0.00000 343 4.4413 0.00000 344 4.4658 0.00000 345 4.4769 0.00000 346 4.4865 0.00000 347 4.5358 0.00000 348 4.5980 0.00000 349 4.6003 0.00000 350 4.6235 0.00000 351 4.6515 0.00000 352 4.6609 0.00000 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-22.4240 2.00000 49 -22.4058 2.00000 50 -22.4050 2.00000 51 -22.3557 2.00000 52 -22.0582 2.00000 53 -22.0580 2.00000 54 -22.0257 2.00000 55 -22.0244 2.00000 56 -21.9959 2.00000 57 -21.9949 2.00000 58 -21.9349 2.00000 59 -21.9284 2.00000 60 -21.6877 2.00000 61 -21.6801 2.00000 62 -21.4708 2.00000 63 -17.7541 2.00000 64 -17.1428 2.00000 65 -16.7739 2.00000 66 -16.5005 2.00000 67 -16.4454 2.00000 68 -16.3715 2.00000 69 -16.2549 2.00000 70 -16.0927 2.00000 71 -15.6731 2.00000 72 -15.6111 2.00000 73 -15.5881 2.00000 74 -15.1254 2.00000 75 -15.1216 2.00000 76 -15.0969 2.00000 77 -15.0923 2.00000 78 -15.0876 2.00000 79 -15.0850 2.00000 80 -15.0664 2.00000 81 -15.0385 2.00000 82 -15.0321 2.00000 83 -14.9512 2.00000 84 -14.9426 2.00000 85 -14.8816 2.00000 86 -14.8774 2.00000 87 -14.7860 2.00000 88 -14.7801 2.00000 89 -14.6534 2.00000 90 -14.6362 2.00000 91 -14.6259 2.00000 92 -14.2205 2.00000 93 -14.1749 2.00000 94 -14.1662 2.00000 95 -13.2487 2.00000 96 -13.0267 2.00000 97 -13.0100 2.00000 98 -12.8252 2.00000 99 -12.4235 2.00000 100 -12.3855 2.00000 101 -12.2255 2.00000 102 -12.2045 2.00000 103 -12.0854 2.00000 104 -12.0510 2.00000 105 -11.8786 2.00000 106 -11.7543 2.00000 107 -11.6775 2.00000 108 -11.6476 2.00000 109 -11.6218 2.00000 110 -11.6030 2.00000 111 -11.5905 2.00000 112 -11.4274 2.00000 113 -11.2345 2.00000 114 -11.1752 2.00000 115 -11.1296 2.00000 116 -11.0915 2.00000 117 -11.0374 2.00000 118 -11.0097 2.00000 119 -10.9780 2.00000 120 -10.9390 2.00000 121 -10.7827 2.00000 122 -10.7290 2.00000 123 -10.6137 2.00000 124 -10.5765 2.00000 125 -10.4342 2.00000 126 -10.3509 2.00000 127 -10.2673 2.00000 128 -10.2261 2.00000 129 -10.0453 2.00000 130 -10.0372 2.00000 131 -9.9268 2.00000 132 -9.9254 2.00000 133 -9.8887 2.00000 134 -9.8757 2.00000 135 -9.8284 2.00000 136 -9.8210 2.00000 137 -9.7466 2.00000 138 -9.7255 2.00000 139 -9.7249 2.00000 140 -9.6723 2.00000 141 -9.6150 2.00000 142 -9.6098 2.00000 143 -9.5916 2.00000 144 -9.5626 2.00000 145 -9.5439 2.00000 146 -9.2942 2.00000 147 -9.2094 2.00000 148 -9.1927 2.00000 149 -9.1027 2.00000 150 -9.0451 2.00000 151 -8.9887 2.00000 152 -8.9350 2.00000 153 -8.9228 2.00000 154 -8.8953 2.00000 155 -8.8822 2.00000 156 -8.8321 2.00000 157 -8.8291 2.00000 158 -8.7041 2.00000 159 -8.6507 2.00000 160 -8.4686 2.00000 161 -8.4423 2.00000 162 -8.4064 2.00000 163 -8.1395 2.00000 164 -8.0089 2.00000 165 -7.9763 2.00000 166 -7.7080 2.00000 167 -7.5883 2.00000 168 -7.5842 2.00000 169 -7.5172 2.00000 170 -7.4884 2.00000 171 -7.4790 2.00000 172 -7.3333 2.00000 173 -7.2484 2.00000 174 -7.2458 2.00000 175 -7.1676 2.00000 176 -7.1627 2.00000 177 -7.1443 2.00000 178 -7.1361 2.00000 179 -7.0931 2.00000 180 -7.0875 2.00000 181 -6.9835 2.00000 182 -6.9180 2.00000 183 -6.8857 2.00000 184 -6.8552 2.00000 185 -6.8169 2.00000 186 -6.7585 2.00000 187 -6.7504 2.00000 188 -6.7500 2.00000 189 -6.7132 2.00000 190 -6.7073 2.00000 191 -6.7015 2.00000 192 -6.6056 2.00000 193 -6.5166 2.00000 194 -6.5079 2.00000 195 -6.5063 2.00000 196 -6.4882 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2.00000 247 -4.7679 2.00000 248 -4.7280 2.00000 249 -4.7108 2.00000 250 -4.7022 2.00000 251 -4.6960 2.00000 252 -4.6637 2.00000 253 -4.6236 2.00000 254 -4.5865 2.00000 255 -4.5814 2.00000 256 -4.4682 2.00000 257 -4.4522 2.00000 258 -4.4364 2.00000 259 -4.4082 2.00000 260 -4.3270 2.00000 261 -4.3038 2.00000 262 -4.2556 2.00000 263 -4.2421 2.00000 264 -4.1949 2.00000 265 -4.1881 2.00000 266 -4.1688 2.00000 267 -4.1647 2.00000 268 -4.1383 2.00000 269 -4.1302 2.00000 270 -4.1153 2.00000 271 -4.1128 2.00000 272 -4.0405 2.00000 273 -3.9896 2.00000 274 -3.9705 2.00000 275 -3.8214 2.00000 276 -3.8127 2.00000 277 -3.6666 2.00000 278 -3.6619 2.00000 279 -3.6197 2.00000 280 -3.4696 2.00000 281 0.8622 0.00000 282 0.9494 0.00000 283 1.3930 0.00000 284 1.4394 0.00000 285 1.7422 0.00000 286 1.8189 0.00000 287 1.8759 0.00000 288 1.9193 0.00000 289 2.1719 0.00000 290 2.2290 0.00000 291 2.3185 0.00000 292 2.3907 0.00000 293 2.6204 0.00000 294 2.6571 0.00000 295 2.7039 0.00000 296 2.8268 0.00000 297 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----------------------------------------------------------------------------------- total drift: 0.009506 0.000000 -0.024111 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6255378853 eV energy without entropy= -677.6255378853 energy(sigma->0) = -677.62553789 d Force = 0.1235833E-04[-0.248E-04, 0.495E-04] d Energy =-0.1354337E-05 0.137E-04 d Force =-0.1780541E+01[-0.178E+01,-0.178E+01] d Ewald =-0.1780542E+01 0.189E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4929694E-03 (-0.1942978E-01) number of electron 559.9999988 magnetization augmentation part 34.7482790 magnetization free energy = -0.668542287399E+03 energy without entropy= -0.668542287399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4202679E-03 (-0.4844141E-03) number of electron 559.9999988 magnetization augmentation part 34.7478686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9194 0.9194 free energy = -0.668542707667E+03 energy without entropy= -0.668542707667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2640827E-04 (-0.1203487E-04) number of electron 559.9999988 magnetization augmentation part 34.7479360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4298 1.0669 1.7928 free energy = -0.668542681259E+03 energy without entropy= -0.668542681259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5441238E-05 (-0.8778294E-05) number of electron 559.9999988 magnetization augmentation part 34.7479360 magnetization free energy = -0.668542675818E+03 energy without entropy= -0.668542675818E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8584 2 -38.4155 3 -38.8288 4 -38.8288 5 -37.9337 6 -39.4097 7 -38.5998 8 -38.5998 9 -43.1960 10 -43.1960 11 -43.6252 12 -43.6252 13 -43.8069 14 -43.8790 15 -43.3458 16 -43.3458 17 -98.1181 18 -98.1181 19 -97.8130 20 -97.8130 21 -99.0686 22 -99.0686 23 -98.7035 24 -98.7035 25 -97.1422 26 -96.8734 27 -96.6914 28 -96.6914 29 -98.1089 30 -97.4794 31 -96.4680 32 -96.4680 33 -77.8462 34 -77.8462 35 -77.7155 36 -77.7155 37 -77.7678 38 -77.7678 39 -77.5183 40 -77.5183 41 -77.3105 42 -77.3105 43 -77.2987 44 -77.2987 45 -77.9521 46 -77.9521 47 -77.3699 48 -77.3699 49 -78.9460 50 -79.8359 51 -78.7335 52 -78.7335 53 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0.954E-02 0.861E-11 0.152E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14419 8.02780 3.76196 -0.003258 0.000000 -0.006919 4.54330 8.02780 6.49711 0.000966 0.000000 0.017150 5.45291 13.33021 6.32712 0.003779 -0.000069 -0.007042 5.45291 2.72539 6.32712 0.003779 0.000069 -0.007042 1.45012 0.00000 8.14582 -0.011028 0.000000 -0.006124 3.03282 0.00000 3.26809 0.002449 0.000000 -0.000427 3.13873 4.76063 4.47700 -0.006029 0.007470 -0.021949 3.13873 11.29497 4.47700 -0.006029 -0.007470 -0.021949 8.88635 11.91874 5.26259 -0.002115 -0.006191 -0.007317 8.88635 4.13686 5.26259 -0.002115 0.006191 -0.007317 2.02149 3.48666 1.45774 0.010247 0.003471 -0.006677 2.02149 12.56894 1.45774 0.010247 -0.003471 -0.006677 1.33472 8.02780 1.32711 -0.001463 0.000000 -0.000464 6.05297 0.00000 1.40777 -0.004550 0.000000 -0.004362 6.52886 11.86595 9.29506 -0.016048 0.007328 0.001931 6.52886 4.18965 9.29506 -0.016048 -0.007328 0.001931 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0.00000 5.94735 -0.001122 0.000000 -0.007603 ----------------------------------------------------------------------------------- total drift: 0.014581 -0.000000 -0.001684 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6261950624 eV energy without entropy= -677.6261950624 energy(sigma->0) = -677.62619506 d Force = 0.6149893E-03[ 0.377E-03, 0.853E-03] d Energy = 0.6571771E-03-0.422E-04 d Force = 0.3831057E+01[ 0.383E+01, 0.383E+01] d Ewald = 0.3831057E+01 0.475E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000657 1 .order -0.000615 -0.000853 -0.000377 (g-gl).g = 0.186E-02 g.g = 0.216E-02 gl.gl = 0.456E-02 g(Force) = 0.216E-02 g(Stress)= 0.000E+00 ortho = 0.386E-03 gamma = 0.40908 trial = 0.36788 opt step = 0.53240 (harmonic = 0.65894) maximal distance =0.00195934 next E = -677.626283 (d E = -0.00075) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1856646E-03 (-0.3899095E-02) number of electron 559.9999988 magnetization augmentation part 34.7482932 magnetization free energy = -0.668542866924E+03 energy without entropy= -0.668542866924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8225475E-04 (-0.1002564E-03) number of electron 559.9999988 magnetization augmentation part 34.7480701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9384 0.9384 free energy = -0.668542949178E+03 energy without entropy= -0.668542949178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5118796E-05 (-0.2749169E-05) number of electron 559.9999988 magnetization augmentation part 34.7480701 magnetization free energy = -0.668542944060E+03 energy without entropy= -0.668542944060E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1252121 Edisp (eV): -9.08342 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 94264.75568 93803.30301************ -0.00000 -0.00000 961.34618 Hartree103372.53711103489.19985-92394.79282 0.00000 -0.00000 574.76343 E(xc) -2504.93270 -2507.81866 -2507.01997 0.00000 0.00000 3.27620 Local ************************190635.68255 -0.00000 -0.00000 -1427.72439 n-local -662.92148 -681.49744 -676.82896 0.00000 -0.00000 -3.95517 augment 149.79035 163.54841 161.29894 0.00000 0.00000 -6.22488 Kinetic 10105.87390 10327.43419 10265.06970 0.00000 -0.00000 -102.63295 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.55884 -9.38652 -8.10537 0.00000 -0.00000 0.24012 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0.42345 13.65673 3.11066 0.008286 -0.000740 -0.000595 4.42234 5.59925 0.66440 0.001123 -0.001974 0.001226 4.42234 10.45635 0.66440 0.001123 0.001974 0.001226 5.24339 6.67876 1.32200 0.008867 0.005677 0.003823 5.24339 9.37684 1.32200 0.008867 -0.005677 0.003823 1.72079 1.47854 22.93012 -0.001276 -0.012766 0.001654 1.72079 14.57706 22.93012 -0.001276 0.012766 0.001654 3.25077 1.88435 0.09692 0.003762 -0.006077 -0.000201 3.25077 14.17125 0.09692 0.003762 0.006077 -0.000201 7.99770 1.86504 4.01542 0.011059 0.013861 -0.005543 7.99770 14.19056 4.01542 0.011059 -0.013861 -0.005543 7.73057 3.06603 3.05497 -0.003781 0.000297 -0.006351 7.73057 12.98957 3.05497 -0.003781 -0.000297 -0.006351 5.47709 0.00000 5.14510 0.000500 0.000000 0.004009 4.11930 0.00000 5.94728 -0.000036 0.000000 -0.007972 ----------------------------------------------------------------------------------- total drift: 0.012024 -0.000000 -0.018557 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6263624755 eV energy without entropy= -677.6263624755 energy(sigma->0) = -677.62636248 d Force = 0.1472697E-03[ 0.126E-03, 0.169E-03] d Energy = 0.1674131E-03-0.201E-04 d Force = 0.1713605E+01[ 0.171E+01, 0.171E+01] d Ewald = 0.1713604E+01 0.584E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1468259E-04 (-0.1534912E-01) number of electron 559.9999988 magnetization augmentation part 34.7488027 magnetization free energy = -0.668542963861E+03 energy without entropy= -0.668542963861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3080177E-03 (-0.3689737E-03) number of electron 559.9999988 magnetization augmentation part 34.7484274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9510 0.9510 free energy = -0.668543271879E+03 energy without entropy= -0.668543271879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1760435E-04 (-0.1064588E-04) number of electron 559.9999988 magnetization augmentation part 34.7484987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 1.0766 1.7918 free energy = -0.668543254274E+03 energy without entropy= -0.668543254274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3942740E-05 (-0.7109175E-05) number of electron 559.9999988 magnetization augmentation part 34.7484987 magnetization free energy = -0.668543250332E+03 energy without entropy= -0.668543250332E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8592 2 -38.4140 3 -38.8295 4 -38.8295 5 -37.9333 6 -39.4091 7 -38.5997 8 -38.5997 9 -43.1956 10 -43.1956 11 -43.6237 12 -43.6237 13 -43.8081 14 -43.8773 15 -43.3503 16 -43.3503 17 -98.1185 18 -98.1185 19 -97.8094 20 -97.8094 21 -99.0692 22 -99.0692 23 -98.7045 24 -98.7045 25 -97.1433 26 -96.8732 27 -96.6923 28 -96.6923 29 -98.1106 30 -97.4765 31 -96.4679 32 -96.4679 33 -77.8514 34 -77.8514 35 -77.7165 36 -77.7165 37 -77.7703 38 -77.7703 39 -77.5150 40 -77.5150 41 -77.3091 42 -77.3091 43 -77.2915 44 -77.2915 45 -77.9539 46 -77.9539 47 -77.3623 48 -77.3623 49 -78.9491 50 -79.8371 51 -78.7327 52 -78.7327 53 -77.0139 54 -77.0139 55 -78.6017 56 -78.6017 57 -78.7249 58 -78.7249 59 -78.9965 60 -78.5214 61 -78.5214 62 -78.4835 63 -78.4835 64 -78.6013 65 -78.6013 66 -78.8119 67 -78.8119 68 -78.6429 69 -78.6429 70 -78.0989 71 -78.0989 72 -78.7348 73 -78.7348 74 -78.1137 75 -78.1137 76 -79.9314 77 -76.7961 78 -79.2397 79 -79.2397 80 -77.6960 81 -77.6960 82 -79.4330 83 -79.4330 84 -79.4889 85 -79.4889 86 -78.5490 87 -42.8757 88 -41.8256 89 -42.4932 90 -43.8928 91 -41.6080 92 -41.6080 93 -42.1289 94 -42.1289 95 -40.8323 96 -40.8323 97 -40.8986 98 -40.8986 99 -41.8604 100 -41.8604 101 -41.5683 102 -41.5683 103 -42.1390 104 -42.1390 105 -41.4834 106 -41.4834 107 -42.0661 108 -42.6142 109 -42.4728 110 -43.9882 111 -40.8874 112 -40.7328 113 -41.9203 114 -41.9203 115 -42.6962 116 -42.6962 117 -41.6236 118 -41.6236 119 -41.4526 120 -41.4526 121 -42.4640 122 -42.4640 123 -43.0046 124 -43.0046 125 -42.8489 126 -42.8489 127 -42.4075 128 -42.4075 129 -42.4142 130 -42.3488 E-fermi : -3.1902 XC(G=0): -4.2201 alpha+bet : -3.3226 Fermi energy: -3.1901812539 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.2239 2.00000 102 -12.2072 2.00000 103 -12.0802 2.00000 104 -12.0427 2.00000 105 -11.8757 2.00000 106 -11.7616 2.00000 107 -11.6934 2.00000 108 -11.6562 2.00000 109 -11.6062 2.00000 110 -11.5956 2.00000 111 -11.5705 2.00000 112 -11.4286 2.00000 113 -11.2252 2.00000 114 -11.1785 2.00000 115 -11.1175 2.00000 116 -11.0825 2.00000 117 -11.0475 2.00000 118 -10.9968 2.00000 119 -10.9906 2.00000 120 -10.9325 2.00000 121 -10.8150 2.00000 122 -10.7321 2.00000 123 -10.5616 2.00000 124 -10.5521 2.00000 125 -10.4504 2.00000 126 -10.4055 2.00000 127 -10.2862 2.00000 128 -10.2029 2.00000 129 -10.0460 2.00000 130 -10.0317 2.00000 131 -9.9574 2.00000 132 -9.9296 2.00000 133 -9.8858 2.00000 134 -9.8624 2.00000 135 -9.8196 2.00000 136 -9.7857 2.00000 137 -9.7785 2.00000 138 -9.7327 2.00000 139 -9.7234 2.00000 140 -9.7141 2.00000 141 -9.6904 2.00000 142 -9.5703 2.00000 143 -9.5350 2.00000 144 -9.4271 2.00000 145 -9.4167 2.00000 146 -9.3289 2.00000 147 -9.1888 2.00000 148 -9.1825 2.00000 149 -9.1078 2.00000 150 -9.0850 2.00000 151 -9.0607 2.00000 152 -9.0200 2.00000 153 -8.9657 2.00000 154 -8.8853 2.00000 155 -8.8530 2.00000 156 -8.8462 2.00000 157 -8.8320 2.00000 158 -8.7136 2.00000 159 -8.6635 2.00000 160 -8.4853 2.00000 161 -8.4474 2.00000 162 -8.4031 2.00000 163 -8.1458 2.00000 164 -8.0187 2.00000 165 -7.9818 2.00000 166 -7.7159 2.00000 167 -7.5952 2.00000 168 -7.5947 2.00000 169 -7.5296 2.00000 170 -7.4700 2.00000 171 -7.4338 2.00000 172 -7.3480 2.00000 173 -7.2682 2.00000 174 -7.2392 2.00000 175 -7.2044 2.00000 176 -7.1859 2.00000 177 -7.1404 2.00000 178 -7.0979 2.00000 179 -7.0930 2.00000 180 -7.0728 2.00000 181 -7.0310 2.00000 182 -6.9817 2.00000 183 -6.9725 2.00000 184 -6.8880 2.00000 185 -6.8203 2.00000 186 -6.7616 2.00000 187 -6.7579 2.00000 188 -6.7431 2.00000 189 -6.7262 2.00000 190 -6.6559 2.00000 191 -6.6330 2.00000 192 -6.5612 2.00000 193 -6.4978 2.00000 194 -6.4960 2.00000 195 -6.4845 2.00000 196 -6.4682 2.00000 197 -6.4460 2.00000 198 -6.4042 2.00000 199 -6.3877 2.00000 200 -6.3717 2.00000 201 -6.2992 2.00000 202 -6.2879 2.00000 203 -6.2860 2.00000 204 -6.2759 2.00000 205 -6.2162 2.00000 206 -6.1834 2.00000 207 -6.1105 2.00000 208 -6.0651 2.00000 209 -6.0647 2.00000 210 -6.0603 2.00000 211 -6.0168 2.00000 212 -5.9942 2.00000 213 -5.9555 2.00000 214 -5.9449 2.00000 215 -5.8426 2.00000 216 -5.8097 2.00000 217 -5.7919 2.00000 218 -5.7468 2.00000 219 -5.7364 2.00000 220 -5.6820 2.00000 221 -5.6729 2.00000 222 -5.6693 2.00000 223 -5.6016 2.00000 224 -5.5680 2.00000 225 -5.5426 2.00000 226 -5.5048 2.00000 227 -5.4878 2.00000 228 -5.4359 2.00000 229 -5.3640 2.00000 230 -5.3537 2.00000 231 -5.3528 2.00000 232 -5.3318 2.00000 233 -5.2515 2.00000 234 -5.1577 2.00000 235 -5.1525 2.00000 236 -5.1190 2.00000 237 -5.1177 2.00000 238 -5.0669 2.00000 239 -5.0277 2.00000 240 -5.0276 2.00000 241 -5.0229 2.00000 242 -5.0141 2.00000 243 -4.8851 2.00000 244 -4.8729 2.00000 245 -4.8289 2.00000 246 -4.7970 2.00000 247 -4.7551 2.00000 248 -4.7406 2.00000 249 -4.7205 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0.00000 301 3.1460 0.00000 302 3.1665 0.00000 303 3.1836 0.00000 304 3.2697 0.00000 305 3.3207 0.00000 306 3.3421 0.00000 307 3.4107 0.00000 308 3.4399 0.00000 309 3.4476 0.00000 310 3.5243 0.00000 311 3.5555 0.00000 312 3.5663 0.00000 313 3.6114 0.00000 314 3.6426 0.00000 315 3.6712 0.00000 316 3.7199 0.00000 317 3.7264 0.00000 318 3.7435 0.00000 319 3.8048 0.00000 320 3.8158 0.00000 321 3.8855 0.00000 322 3.8919 0.00000 323 3.9303 0.00000 324 3.9467 0.00000 325 3.9797 0.00000 326 4.0479 0.00000 327 4.0604 0.00000 328 4.0820 0.00000 329 4.0969 0.00000 330 4.1054 0.00000 331 4.1380 0.00000 332 4.1526 0.00000 333 4.1919 0.00000 334 4.2127 0.00000 335 4.2871 0.00000 336 4.2894 0.00000 337 4.3092 0.00000 338 4.3207 0.00000 339 4.3289 0.00000 340 4.3402 0.00000 341 4.3760 0.00000 342 4.4058 0.00000 343 4.4447 0.00000 344 4.4656 0.00000 345 4.4781 0.00000 346 4.4880 0.00000 347 4.5387 0.00000 348 4.6003 0.00000 349 4.6017 0.00000 350 4.6284 0.00000 351 4.6519 0.00000 352 4.6687 0.00000 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-22.4266 2.00000 49 -22.4066 2.00000 50 -22.4057 2.00000 51 -22.3582 2.00000 52 -22.0683 2.00000 53 -22.0677 2.00000 54 -22.0238 2.00000 55 -22.0218 2.00000 56 -22.0018 2.00000 57 -22.0008 2.00000 58 -21.9310 2.00000 59 -21.9259 2.00000 60 -21.6882 2.00000 61 -21.6805 2.00000 62 -21.4711 2.00000 63 -17.7570 2.00000 64 -17.1378 2.00000 65 -16.7753 2.00000 66 -16.4997 2.00000 67 -16.4463 2.00000 68 -16.3725 2.00000 69 -16.2550 2.00000 70 -16.0925 2.00000 71 -15.6721 2.00000 72 -15.6101 2.00000 73 -15.5874 2.00000 74 -15.1261 2.00000 75 -15.1223 2.00000 76 -15.0982 2.00000 77 -15.0934 2.00000 78 -15.0885 2.00000 79 -15.0861 2.00000 80 -15.0675 2.00000 81 -15.0394 2.00000 82 -15.0331 2.00000 83 -14.9508 2.00000 84 -14.9424 2.00000 85 -14.8821 2.00000 86 -14.8779 2.00000 87 -14.7860 2.00000 88 -14.7801 2.00000 89 -14.6513 2.00000 90 -14.6333 2.00000 91 -14.6238 2.00000 92 -14.2200 2.00000 93 -14.1746 2.00000 94 -14.1656 2.00000 95 -13.2496 2.00000 96 -13.0274 2.00000 97 -13.0121 2.00000 98 -12.8276 2.00000 99 -12.4051 2.00000 100 -12.3924 2.00000 101 -12.2251 2.00000 102 -12.2046 2.00000 103 -12.0793 2.00000 104 -12.0448 2.00000 105 -11.8834 2.00000 106 -11.7580 2.00000 107 -11.6773 2.00000 108 -11.6454 2.00000 109 -11.6101 2.00000 110 -11.5972 2.00000 111 -11.5718 2.00000 112 -11.4268 2.00000 113 -11.2314 2.00000 114 -11.1777 2.00000 115 -11.1273 2.00000 116 -11.0912 2.00000 117 -11.0363 2.00000 118 -11.0098 2.00000 119 -10.9774 2.00000 120 -10.9392 2.00000 121 -10.7826 2.00000 122 -10.7293 2.00000 123 -10.6141 2.00000 124 -10.5776 2.00000 125 -10.4351 2.00000 126 -10.3521 2.00000 127 -10.2688 2.00000 128 -10.2284 2.00000 129 -10.0468 2.00000 130 -10.0388 2.00000 131 -9.9273 2.00000 132 -9.9256 2.00000 133 -9.8896 2.00000 134 -9.8756 2.00000 135 -9.8279 2.00000 136 -9.8203 2.00000 137 -9.7471 2.00000 138 -9.7275 2.00000 139 -9.7258 2.00000 140 -9.6716 2.00000 141 -9.6145 2.00000 142 -9.6105 2.00000 143 -9.5913 2.00000 144 -9.5624 2.00000 145 -9.5445 2.00000 146 -9.2934 2.00000 147 -9.2063 2.00000 148 -9.1898 2.00000 149 -9.1015 2.00000 150 -9.0448 2.00000 151 -8.9925 2.00000 152 -8.9338 2.00000 153 -8.9215 2.00000 154 -8.8927 2.00000 155 -8.8801 2.00000 156 -8.8282 2.00000 157 -8.8270 2.00000 158 -8.7027 2.00000 159 -8.6499 2.00000 160 -8.4718 2.00000 161 -8.4407 2.00000 162 -8.4050 2.00000 163 -8.1441 2.00000 164 -8.0143 2.00000 165 -7.9818 2.00000 166 -7.7082 2.00000 167 -7.5895 2.00000 168 -7.5834 2.00000 169 -7.5197 2.00000 170 -7.4902 2.00000 171 -7.4785 2.00000 172 -7.3348 2.00000 173 -7.2479 2.00000 174 -7.2445 2.00000 175 -7.1698 2.00000 176 -7.1630 2.00000 177 -7.1456 2.00000 178 -7.1393 2.00000 179 -7.0962 2.00000 180 -7.0894 2.00000 181 -6.9838 2.00000 182 -6.9177 2.00000 183 -6.8853 2.00000 184 -6.8546 2.00000 185 -6.8166 2.00000 186 -6.7608 2.00000 187 -6.7521 2.00000 188 -6.7507 2.00000 189 -6.7142 2.00000 190 -6.7079 2.00000 191 -6.7014 2.00000 192 -6.6030 2.00000 193 -6.5181 2.00000 194 -6.5080 2.00000 195 -6.5074 2.00000 196 -6.4865 2.00000 197 -6.4748 2.00000 198 -6.4105 2.00000 199 -6.4089 2.00000 200 -6.3876 2.00000 201 -6.3269 2.00000 202 -6.2983 2.00000 203 -6.2793 2.00000 204 -6.2761 2.00000 205 -6.2225 2.00000 206 -6.1706 2.00000 207 -6.0955 2.00000 208 -6.0506 2.00000 209 -6.0490 2.00000 210 -6.0207 2.00000 211 -6.0077 2.00000 212 -5.9751 2.00000 213 -5.9580 2.00000 214 -5.9518 2.00000 215 -5.8960 2.00000 216 -5.8255 2.00000 217 -5.7931 2.00000 218 -5.7530 2.00000 219 -5.7266 2.00000 220 -5.6853 2.00000 221 -5.6736 2.00000 222 -5.6565 2.00000 223 -5.6521 2.00000 224 -5.5996 2.00000 225 -5.5685 2.00000 226 -5.5281 2.00000 227 -5.4668 2.00000 228 -5.4248 2.00000 229 -5.3522 2.00000 230 -5.3510 2.00000 231 -5.3479 2.00000 232 -5.3236 2.00000 233 -5.2556 2.00000 234 -5.1599 2.00000 235 -5.1469 2.00000 236 -5.1248 2.00000 237 -5.1002 2.00000 238 -5.0548 2.00000 239 -5.0287 2.00000 240 -5.0279 2.00000 241 -5.0189 2.00000 242 -5.0150 2.00000 243 -4.8760 2.00000 244 -4.8716 2.00000 245 -4.8121 2.00000 246 -4.8042 2.00000 247 -4.7682 2.00000 248 -4.7299 2.00000 249 -4.7113 2.00000 250 -4.7026 2.00000 251 -4.6957 2.00000 252 -4.6654 2.00000 253 -4.6240 2.00000 254 -4.5879 2.00000 255 -4.5820 2.00000 256 -4.4710 2.00000 257 -4.4550 2.00000 258 -4.4374 2.00000 259 -4.4083 2.00000 260 -4.3273 2.00000 261 -4.3051 2.00000 262 -4.2551 2.00000 263 -4.2431 2.00000 264 -4.1951 2.00000 265 -4.1871 2.00000 266 -4.1666 2.00000 267 -4.1647 2.00000 268 -4.1374 2.00000 269 -4.1295 2.00000 270 -4.1120 2.00000 271 -4.1117 2.00000 272 -4.0370 2.00000 273 -3.9847 2.00000 274 -3.9673 2.00000 275 -3.8207 2.00000 276 -3.8123 2.00000 277 -3.6601 2.00000 278 -3.6587 2.00000 279 -3.6130 2.00000 280 -3.4713 2.00000 281 0.8618 0.00000 282 0.9478 0.00000 283 1.3913 0.00000 284 1.4419 0.00000 285 1.7427 0.00000 286 1.8158 0.00000 287 1.8717 0.00000 288 1.9189 0.00000 289 2.1704 0.00000 290 2.2283 0.00000 291 2.3170 0.00000 292 2.3930 0.00000 293 2.6206 0.00000 294 2.6550 0.00000 295 2.7037 0.00000 296 2.8295 0.00000 297 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0.000000 -0.007244 1.76532 2.26013 3.97707 -0.012008 0.007649 -0.017162 1.76532 13.79547 3.97707 -0.012008 -0.007649 -0.017162 0.42319 2.39896 3.11064 0.028896 0.000918 -0.005366 0.42319 13.65664 3.11064 0.028896 -0.000918 -0.005366 4.42268 5.59932 0.66459 0.001990 -0.000518 0.001235 4.42268 10.45628 0.66459 0.001990 0.000518 0.001235 5.24402 6.67875 1.32187 0.014123 0.006979 0.011285 5.24402 9.37685 1.32187 0.014123 -0.006979 0.011285 1.72102 1.47863 22.93021 -0.008459 -0.022619 0.001556 1.72102 14.57697 22.93021 -0.008459 0.022619 0.001556 3.25071 1.88449 0.09690 0.011041 -0.010316 0.000521 3.25071 14.17111 0.09690 0.011041 0.010316 0.000521 7.99770 1.86503 4.01515 0.013644 0.020413 -0.007733 7.99770 14.19057 4.01515 0.013644 -0.020413 -0.007733 7.73068 3.06615 3.05470 -0.005267 0.000846 -0.008521 7.73068 12.98945 3.05470 -0.005267 -0.000846 -0.008521 5.47738 0.00000 5.14507 -0.001552 0.000000 0.005156 4.11925 0.00000 5.94714 0.002295 0.000000 -0.008997 ----------------------------------------------------------------------------------- total drift: 0.012909 -0.000000 -0.007751 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6264673842 eV energy without entropy= -677.6264673842 energy(sigma->0) = -677.62646738 d Force = 0.7118904E-04[-0.110E-03, 0.252E-03] d Energy = 0.1049086E-03-0.337E-04 d Force = 0.3427693E+01[ 0.343E+01, 0.343E+01] d Ewald = 0.3427693E+01 0.402E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2741401E-03 (-0.6105128E-02) number of electron 559.9999988 magnetization augmentation part 34.7489558 magnetization free energy = -0.668543528415E+03 energy without entropy= -0.668543528415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1258429E-03 (-0.1515049E-03) number of electron 559.9999988 magnetization augmentation part 34.7488650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8784 0.8784 free energy = -0.668543654257E+03 energy without entropy= -0.668543654257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5346847E-05 (-0.4175822E-05) number of electron 559.9999988 magnetization augmentation part 34.7488650 magnetization free energy = -0.668543648911E+03 energy without entropy= -0.668543648911E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8597 2 -38.4135 3 -38.8295 4 -38.8295 5 -37.9333 6 -39.4088 7 -38.5997 8 -38.5997 9 -43.1957 10 -43.1957 11 -43.6232 12 -43.6232 13 -43.8082 14 -43.8776 15 -43.3509 16 -43.3509 17 -98.1184 18 -98.1184 19 -97.8099 20 -97.8099 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 94256.69253 93796.54982************ 0.00000 -0.00000 960.66865 Hartree103365.11527103481.96295-92385.97306 0.00000 -0.00000 574.50331 E(xc) -2504.94758 -2507.82693 -2507.03131 0.00000 0.00000 3.27405 Local ************************190617.84155 0.00000 0.00000 -1426.83993 n-local -662.92419 -681.47110 -676.83073 -0.00000 -0.00000 -3.97086 augment 149.80632 163.55189 161.30462 0.00000 -0.00000 -6.21599 Kinetic 10106.07782 10327.38859 10265.09608 0.00000 -0.00000 -102.49376 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.55889 -9.38794 -8.10527 0.00000 -0.00000 0.24057 ------------------------------------------------------------------------------------- Total -3.57410 3.95164 -2.50670 0.00000 0.00000 -0.83397 in kB -1.61499 1.78558 -1.13267 0.00000 0.00000 -0.37683 external pressure = -0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now 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22.93027 -0.008851 -0.022097 0.001708 1.72112 14.57703 22.93027 -0.008851 0.022097 0.001708 3.25072 1.88453 0.09688 0.011214 -0.010253 0.000299 3.25072 14.17107 0.09688 0.011214 0.010253 0.000299 7.99776 1.86512 4.01494 0.012260 0.016418 -0.006731 7.99776 14.19048 4.01494 0.012260 -0.016418 -0.006731 7.73072 3.06623 3.05449 -0.003692 -0.000323 -0.006470 7.73072 12.98937 3.05449 -0.003692 0.000323 -0.006470 5.47756 0.00000 5.14508 -0.002176 0.000000 0.005122 4.11923 0.00000 5.94702 0.004480 0.000000 -0.009028 ----------------------------------------------------------------------------------- total drift: 0.010320 0.000000 -0.024525 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6268205143 eV energy without entropy= -677.6268205143 energy(sigma->0) = -677.62682051 d Force = 0.3304803E-03[ 0.321E-03, 0.339E-03] d Energy = 0.3531301E-03-0.226E-04 d Force = 0.2356149E+01[ 0.236E+01, 0.236E+01] d Ewald = 0.2356149E+01-0.123E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000353 1 .order -0.000330 -0.000339 -0.000321 (g-gl).g = 0.453E-02 g.g = 0.408E-02 gl.gl = 0.216E-02 g(Force) = 0.408E-02 g(Stress)= 0.000E+00 ortho =-0.333E-03 gamma = 2.09428 trial = 0.10038 opt step = 0.40150 (harmonic = 1.89039) maximal distance =0.00344507 next E = -677.629664 (d E = -0.00320) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1221381E-03 (-0.5446992E-01) number of electron 559.9999988 magnetization augmentation part 34.7501528 magnetization free energy = -0.668543532119E+03 energy without entropy= -0.668543532119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1090669E-02 (-0.1278331E-02) number of electron 559.9999988 magnetization augmentation part 34.7500092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8863 0.8863 free energy = -0.668544622788E+03 energy without entropy= -0.668544622788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4441966E-04 (-0.3490527E-04) number of electron 559.9999988 magnetization augmentation part 34.7498748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 1.1925 1.3482 free energy = -0.668544578369E+03 energy without entropy= -0.668544578369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1196122E-04 (-0.2218202E-04) number of electron 559.9999988 magnetization augmentation part 34.7498736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2522 1.9161 0.9202 0.9202 free energy = -0.668544566408E+03 energy without entropy= -0.668544566408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1375694E-05 (-0.3728081E-05) number of electron 559.9999988 magnetization augmentation part 34.7498736 magnetization free energy = -0.668544565032E+03 energy without entropy= -0.668544565032E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8625 2 -38.4129 3 -38.8283 4 -38.8283 5 -37.9337 6 -39.4075 7 -38.6009 8 -38.6009 9 -43.1965 10 -43.1965 11 -43.6215 12 -43.6215 13 -43.8078 14 -43.8798 15 -43.3517 16 -43.3517 17 -98.1180 18 -98.1180 19 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22.93045 -0.009911 -0.020395 0.001894 1.72142 14.57719 22.93045 -0.009911 0.020395 0.001894 3.25077 1.88465 0.09684 0.011533 -0.009762 -0.000950 3.25077 14.17095 0.09684 0.011533 0.009762 -0.000950 7.99794 1.86539 4.01431 0.008009 0.004082 -0.003941 7.99794 14.19021 4.01431 0.008009 -0.004082 -0.003941 7.73085 3.06646 3.05386 0.001214 -0.004092 -0.000664 7.73085 12.98914 3.05386 0.001214 0.004092 -0.000664 5.47809 0.00000 5.14510 -0.004177 0.000000 0.004908 4.11918 0.00000 5.94663 0.011481 0.000000 -0.009587 ----------------------------------------------------------------------------------- total drift: 0.013175 -0.000000 -0.020993 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6276010398 eV energy without entropy= -677.6276010398 energy(sigma->0) = -677.62760104 d Force = 0.7726296E-03[ 0.581E-03, 0.964E-03] d Energy = 0.7805255E-03-0.790E-05 d Force = 0.7074181E+01[ 0.708E+01, 0.707E+01] d Ewald = 0.7074178E+01 0.305E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3729069E-02 (-0.2185455E+00) number of electron 559.9999988 magnetization augmentation part 34.7524196 magnetization free energy = -0.668540837339E+03 energy without entropy= -0.668540837339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4568531E-02 (-0.5263147E-02) number of electron 559.9999988 magnetization augmentation part 34.7523126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8756 0.8756 free energy = -0.668545405870E+03 energy without entropy= -0.668545405870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2043400E-03 (-0.1348632E-03) number of electron 559.9999988 magnetization augmentation part 34.7518984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2688 1.1672 1.3704 free energy = -0.668545201529E+03 energy without entropy= -0.668545201529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4788206E-04 (-0.9227204E-04) number of electron 559.9999988 magnetization augmentation part 34.7518281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2273 1.8293 0.9263 0.9263 free energy = -0.668545153647E+03 energy without entropy= -0.668545153647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1019035E-04 (-0.1540780E-04) number of electron 559.9999988 magnetization augmentation part 34.7516466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 2.4750 0.9999 0.9999 0.8427 free energy = -0.668545143457E+03 energy without entropy= -0.668545143457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4159934E-05 (-0.4593596E-05) number of electron 559.9999988 magnetization augmentation part 34.7516466 magnetization free energy = -0.668545147617E+03 energy without entropy= -0.668545147617E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1252130 Edisp (eV): -9.08277 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 94230.44360 93771.54177************ 0.00000 -0.00000 957.25616 Hartree103338.68732103456.31499-92355.76027 0.00000 -0.00000 573.37705 E(xc) -2505.00486 -2507.86261 -2507.07633 0.00000 0.00000 3.26548 Local ************************190557.52600 0.00000 -0.00000 -1422.70175 n-local -662.83397 -681.57749 -676.90412 0.00000 0.00000 -4.01313 augment 149.85819 163.54684 161.32843 0.00000 -0.00000 -6.18632 Kinetic 10106.56618 10327.30123 10265.36128 0.00000 -0.00000 -101.96871 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.55885 -9.39194 -8.10477 0.00000 -0.00000 0.24131 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-0.017475 0.42289 13.65601 3.11020 0.044874 0.000432 -0.017475 4.42498 5.59979 0.66584 0.002734 -0.002525 0.003636 4.42498 10.45581 0.66584 0.002734 0.002525 0.003636 5.24872 6.67905 1.32158 0.006631 0.003401 0.004277 5.24872 9.37655 1.32158 0.006631 -0.003401 0.004277 1.72202 1.47809 22.93082 -0.012064 -0.016901 0.002152 1.72202 14.57751 22.93082 -0.012064 0.016901 0.002152 3.25087 1.88488 0.09676 0.011880 -0.008743 -0.003557 3.25087 14.17072 0.09676 0.011880 0.008743 -0.003557 7.99831 1.86594 4.01304 -0.000585 -0.020678 0.001424 7.99831 14.18966 4.01304 -0.000585 0.020678 0.001424 7.73110 3.06693 3.05260 0.010974 -0.011528 0.010522 7.73110 12.98867 3.05260 0.010974 0.011528 0.010522 5.47916 0.00000 5.14514 -0.008350 0.000000 0.004288 4.11907 0.00000 5.94585 0.025374 0.000000 -0.010617 ----------------------------------------------------------------------------------- total drift: 0.032366 0.000000 -0.003319 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6279158606 eV energy without entropy= -677.6279158606 energy(sigma->0) = -677.62791586 d Force = 0.2424415E-03[-0.677E-03, 0.116E-02] d Energy = 0.3148209E-03-0.724E-04 d Force = 0.1417415E+02[ 0.142E+02, 0.142E+02] d Ewald = 0.1417416E+02-0.231E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5842092E-03 (-0.2953557E-01) number of electron 559.9999988 magnetization augmentation part 34.7507532 magnetization free energy = -0.668544559248E+03 energy without entropy= -0.668544559248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6010272E-03 (-0.6964811E-03) number of electron 559.9999988 magnetization augmentation part 34.7509570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8537 0.8537 free energy = -0.668545160275E+03 energy without entropy= -0.668545160275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2730678E-04 (-0.1806083E-04) number of electron 559.9999988 magnetization augmentation part 34.7509498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2584 1.2584 1.2584 free energy = -0.668545132968E+03 energy without entropy= -0.668545132968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4983485E-05 (-0.1257849E-04) number of electron 559.9999988 magnetization augmentation part 34.7509049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2202 1.8101 0.9253 0.9253 free energy = -0.668545127985E+03 energy without entropy= -0.668545127985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1036024E-06 (-0.2016193E-05) number of electron 559.9999988 magnetization augmentation part 34.7509049 magnetization free energy = -0.668545128088E+03 energy without entropy= -0.668545128088E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8676 2 -38.4124 3 -38.8263 4 -38.8263 5 -37.9341 6 -39.4054 7 -38.6028 8 -38.6028 9 -43.1978 10 -43.1978 11 -43.6193 12 -43.6193 13 -43.8086 14 -43.8835 15 -43.3518 16 -43.3518 17 -98.1172 18 -98.1172 19 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1.47821 22.93068 -0.011451 -0.018317 0.002075 1.72180 14.57739 22.93068 -0.011451 0.018317 0.002075 3.25084 1.88479 0.09679 0.011423 -0.009113 -0.002758 3.25084 14.17081 0.09679 0.011423 0.009113 -0.002758 7.99817 1.86574 4.01351 0.002586 -0.011646 -0.000529 7.99817 14.18986 4.01351 0.002586 0.011646 -0.000529 7.73101 3.06676 3.05306 0.007532 -0.008930 0.006563 7.73101 12.98884 3.05306 0.007532 0.008930 0.006563 5.47877 0.00000 5.14513 -0.006938 0.000000 0.004643 4.11911 0.00000 5.94614 0.020237 0.000000 -0.010224 ----------------------------------------------------------------------------------- total drift: 0.033768 -0.000000 -0.014196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6279943681 eV energy without entropy= -677.6279943681 energy(sigma->0) = -677.62799437 d Force = 0.1088188E-03[-0.315E-04, 0.249E-03] d Energy = 0.7850741E-04 0.303E-04 d Force =-0.5221991E+01[-0.522E+01,-0.522E+01] d Ewald =-0.5221993E+01 0.202E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4782267E-03 (-0.2648753E-01) number of electron 559.9999988 magnetization augmentation part 34.7503544 magnetization free energy = -0.668545606212E+03 energy without entropy= -0.668545606212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5525898E-03 (-0.6424399E-03) number of electron 559.9999988 magnetization augmentation part 34.7514312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9220 0.9220 free energy = -0.668546158801E+03 energy without entropy= -0.668546158801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3832301E-04 (-0.1844148E-04) number of electron 559.9999988 magnetization augmentation part 34.7507995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5243 0.9962 2.0524 free energy = -0.668546120478E+03 energy without entropy= -0.668546120478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5764399E-05 (-0.1691270E-04) number of electron 559.9999988 magnetization augmentation part 34.7501908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 2.2289 0.8842 0.8842 free energy = -0.668546114714E+03 energy without entropy= -0.668546114714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2352986E-05 (-0.3312460E-05) number of electron 559.9999988 magnetization augmentation part 34.7501908 magnetization free energy = -0.668546112361E+03 energy without entropy= -0.668546112361E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8680 2 -38.4132 3 -38.8251 4 -38.8251 5 -37.9321 6 -39.4053 7 -38.6029 8 -38.6029 9 -43.1968 10 -43.1968 11 -43.6213 12 -43.6213 13 -43.8091 14 -43.8832 15 -43.3502 16 -43.3502 17 -98.1164 18 -98.1164 19 -97.8096 20 -97.8096 21 -99.0779 22 -99.0779 23 -98.7084 24 -98.7084 25 -97.1410 26 -96.8689 27 -96.6879 28 -96.6879 29 -98.1116 30 -97.4695 31 -96.4718 32 -96.4718 33 -77.8493 34 -77.8493 35 -77.7164 36 -77.7164 37 -77.7644 38 -77.7644 39 -77.5159 40 -77.5159 41 -77.3026 42 -77.3026 43 -77.2950 44 -77.2950 45 -77.9496 46 -77.9496 47 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----------------------------------------------------------------------------------------------- -.119E+02 -.944E-11 0.581E+02 0.625E-12 -.219E-12 -.113E-11 0.119E+02 0.000E+00 -.581E+02 0.299E-02 0.376E-11 -.407E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14542 8.02780 3.76317 -0.002210 0.000000 -0.002152 4.54238 8.02780 6.50754 -0.002308 0.000000 0.016683 5.45272 13.32975 6.32451 0.005828 -0.002883 -0.008211 5.45272 2.72585 6.32451 0.005828 0.002883 -0.008211 1.44301 0.00000 8.13884 -0.002435 0.000000 -0.001870 3.03459 0.00000 3.26732 -0.003234 0.000000 0.001065 3.13691 4.76477 4.47153 0.006654 0.004184 -0.003802 3.13691 11.29083 4.47153 0.006654 -0.004184 -0.003802 8.88575 11.91837 5.26051 0.005297 -0.006265 0.007006 8.88575 4.13723 5.26051 0.005297 0.006265 0.007006 2.02391 3.48869 1.45680 -0.007043 -0.020530 -0.009733 2.02391 12.56691 1.45680 -0.007043 0.020530 -0.009733 1.33544 8.02780 1.32620 -0.001950 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0.004811 0.005714 -0.002406 7.73117 3.06681 3.05273 0.002129 -0.006758 0.000365 7.73117 12.98879 3.05273 0.002129 0.006758 0.000365 5.47904 0.00000 5.14519 -0.006617 0.000000 0.004058 4.11930 0.00000 5.94577 0.011231 0.000000 -0.010391 ----------------------------------------------------------------------------------- total drift: 0.028745 -0.000000 -0.017815 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6289662940 eV energy without entropy= -677.6289662940 energy(sigma->0) = -677.62896629 d Force = 0.9681726E-03[ 0.702E-03, 0.123E-02] d Energy = 0.9719259E-03-0.375E-05 d Force = 0.5547674E+01[ 0.555E+01, 0.555E+01] d Ewald = 0.5547676E+01-0.176E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000972 1 .order -0.000968 -0.001234 -0.000702 (g-gl).g = 0.337E-02 g.g = 0.510E-02 gl.gl = 0.408E-02 g(Force) = 0.510E-02 g(Stress)= 0.000E+00 ortho = 0.142E-03 gamma = 0.82710 trial = 0.23671 opt step = 0.54901 (harmonic = 0.54901) maximal distance =0.00442016 next E = -677.629426 (d E = -0.00143) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4159660E-03 (-0.4601519E-01) number of electron 559.9999989 magnetization augmentation part 34.7496298 magnetization free energy = -0.668545698748E+03 energy without entropy= -0.668545698748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9791228E-03 (-0.1133120E-02) number of electron 559.9999989 magnetization augmentation part 34.7511527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9244 0.9244 free energy = -0.668546677871E+03 energy without entropy= -0.668546677871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6697283E-04 (-0.3220487E-04) number of electron 559.9999989 magnetization augmentation part 34.7502862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5314 0.9878 2.0750 free energy = -0.668546610898E+03 energy without entropy= -0.668546610898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9199961E-05 (-0.3064106E-04) number of electron 559.9999989 magnetization augmentation part 34.7494398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 2.2250 0.8901 0.8901 free energy = -0.668546601698E+03 energy without entropy= -0.668546601698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5426686E-05 (-0.6245802E-05) number of electron 559.9999989 magnetization augmentation part 34.7494398 magnetization free energy = -0.668546596271E+03 energy without entropy= -0.668546596271E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8691 2 -38.4149 3 -38.8230 4 -38.8230 5 -37.9287 6 -39.4048 7 -38.6030 8 -38.6030 9 -43.1955 10 -43.1955 11 -43.6238 12 -43.6238 13 -43.8103 14 -43.8829 15 -43.3476 16 -43.3476 17 -98.1148 18 -98.1148 19 -97.8150 20 -97.8150 21 -99.0806 22 -99.0806 23 -98.7070 24 -98.7070 25 -97.1392 26 -96.8675 27 -96.6841 28 -96.6841 29 -98.1108 30 -97.4697 31 -96.4718 32 -96.4718 33 -77.8438 34 -77.8438 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117 -41.6270 118 -41.6270 119 -41.4503 120 -41.4503 121 -42.4406 122 -42.4406 123 -42.9919 124 -42.9919 125 -42.8539 126 -42.8539 127 -42.4061 128 -42.4061 129 -42.4139 130 -42.3467 E-fermi : -3.1871 XC(G=0): -4.2173 alpha+bet : -3.3226 Fermi energy: -3.1871387653 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1297 2.00000 2 -31.5914 2.00000 3 -31.5493 2.00000 4 -31.5486 2.00000 5 -31.3575 2.00000 6 -31.3574 2.00000 7 -31.1384 2.00000 8 -30.6563 2.00000 9 -27.5483 2.00000 10 -27.5388 2.00000 11 -27.0620 2.00000 12 -27.0552 2.00000 13 -26.5014 2.00000 14 -26.5012 2.00000 15 -26.1757 2.00000 16 -26.1752 2.00000 17 -24.4694 2.00000 18 -24.3909 2.00000 19 -24.1424 2.00000 20 -24.1384 2.00000 21 -24.0600 2.00000 22 -24.0466 2.00000 23 -23.7381 2.00000 24 -23.7375 2.00000 25 -23.6460 2.00000 26 -23.6024 2.00000 27 -23.5177 2.00000 28 -23.4997 2.00000 29 -23.4280 2.00000 30 -23.3782 2.00000 31 -23.2994 2.00000 32 -23.2923 2.00000 33 -23.2567 2.00000 34 -23.2503 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0.558E+00 0.836E-04 0.586E-13 -.290E-03 ----------------------------------------------------------------------------------------------- -.123E+02 -.809E-10 0.581E+02 -.384E-12 -.271E-12 0.232E-11 0.123E+02 0.000E+00 -.580E+02 0.156E-02 0.109E-10 -.613E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14565 8.02780 3.76336 -0.001475 0.000000 -0.000257 4.54216 8.02780 6.51006 -0.000753 0.000000 0.014879 5.45276 13.32961 6.32383 0.006040 -0.001842 -0.007630 5.45276 2.72599 6.32383 0.006040 0.001842 -0.007630 1.44142 0.00000 8.13730 -0.002206 0.000000 -0.002146 3.03493 0.00000 3.26715 -0.003446 0.000000 0.001392 3.13658 4.76575 4.47024 0.009452 0.003195 -0.000241 3.13658 11.28985 4.47024 0.009452 -0.003195 -0.000241 8.88568 11.91818 5.26014 0.005640 -0.004354 0.007483 8.88568 4.13742 5.26014 0.005640 0.004354 0.007483 2.02438 3.48886 1.45639 -0.009218 -0.020744 -0.003145 2.02438 12.56674 1.45639 -0.009218 0.020744 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-0.004988 7.99852 14.18976 4.01254 0.007626 -0.002006 -0.004988 7.73140 3.06688 3.05229 -0.004917 -0.003960 -0.007569 7.73140 12.98872 3.05229 -0.004917 0.003960 -0.007569 5.47939 0.00000 5.14528 -0.006413 0.000000 0.003154 4.11956 0.00000 5.94528 -0.000259 0.000000 -0.010717 ----------------------------------------------------------------------------------- total drift: 0.032015 -0.000000 -0.012542 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6294340620 eV energy without entropy= -677.6294340620 energy(sigma->0) = -677.62943406 d Force = 0.4659990E-03[ 0.568E-05, 0.926E-03] d Energy = 0.4677680E-03-0.177E-05 d Force = 0.7321144E+01[ 0.732E+01, 0.732E+01] d Ewald = 0.7321146E+01-0.203E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3957608E-03 (-0.2320933E-01) number of electron 559.9999989 magnetization augmentation part 34.7481335 magnetization free energy = -0.668546997459E+03 energy without entropy= -0.668546997459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4914458E-03 (-0.5803930E-03) number of electron 559.9999989 magnetization augmentation part 34.7493575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9052 0.9052 free energy = -0.668547488905E+03 energy without entropy= -0.668547488905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3088271E-04 (-0.1566230E-04) number of electron 559.9999989 magnetization augmentation part 34.7487882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4538 1.0139 1.8936 free energy = -0.668547458022E+03 energy without entropy= -0.668547458022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3117209E-05 (-0.1459173E-04) number of electron 559.9999989 magnetization augmentation part 34.7482049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3092 2.1199 0.9039 0.9039 free energy = -0.668547454905E+03 energy without entropy= -0.668547454905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2221954E-05 (-0.2576147E-05) number of electron 559.9999989 magnetization augmentation part 34.7482049 magnetization free energy = -0.668547452683E+03 energy without entropy= -0.668547452683E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8682 2 -38.4145 3 -38.8215 4 -38.8215 5 -37.9272 6 -39.4040 7 -38.6019 8 -38.6019 9 -43.1937 10 -43.1937 11 -43.6259 12 -43.6259 13 -43.8118 14 -43.8822 15 -43.3458 16 -43.3458 17 -98.1135 18 -98.1135 19 -97.8160 20 -97.8160 21 -99.0812 22 -99.0812 23 -98.7066 24 -98.7066 25 -97.1402 26 -96.8654 27 -96.6816 28 -96.6816 29 -98.1105 30 -97.4703 31 -96.4710 32 -96.4710 33 -77.8452 34 -77.8452 35 -77.7128 36 -77.7128 37 -77.7618 38 -77.7618 39 -77.5132 40 -77.5132 41 -77.3118 42 -77.3118 43 -77.3014 44 -77.3014 45 -77.9462 46 -77.9462 47 -77.3686 48 -77.3686 49 -78.9510 50 -79.8412 51 -78.7296 52 -78.7296 53 -77.0091 54 -77.0091 55 -78.5987 56 -78.5987 57 -78.7221 58 -78.7221 59 -79.0061 60 -78.5287 61 -78.5287 62 -78.4863 63 -78.4863 64 -78.6049 65 -78.6049 66 -78.8256 67 -78.8256 68 -78.6468 69 -78.6468 70 -78.1078 71 -78.1078 72 -78.7542 73 -78.7542 74 -78.1074 75 -78.1074 76 -79.9434 77 -76.7921 78 -79.2357 79 -79.2357 80 -77.7006 81 -77.7006 82 -79.4266 83 -79.4266 84 -79.4870 85 -79.4870 86 -78.5454 87 -42.8789 88 -41.8334 89 -42.4929 90 -43.8931 91 -41.6059 92 -41.6059 93 -42.1238 94 -42.1238 95 -40.8328 96 -40.8328 97 -40.8937 98 -40.8937 99 -41.8653 100 -41.8653 101 -41.5621 102 -41.5621 103 -42.1484 104 -42.1484 105 -41.4752 106 -41.4752 107 -42.0837 108 -42.6206 109 -42.5084 110 -44.0109 111 -40.8875 112 -40.7243 113 -41.9310 114 -41.9310 115 -42.7033 116 -42.7033 117 -41.6263 118 -41.6263 119 -41.4532 120 -41.4532 121 -42.4425 122 -42.4425 123 -42.9927 124 -42.9927 125 -42.8531 126 -42.8531 127 -42.4064 128 -42.4064 129 -42.4148 130 -42.3450 E-fermi : -3.1870 XC(G=0): -4.2151 alpha+bet : -3.3226 Fermi energy: -3.1870294217 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.1502 0.00000 302 3.1689 0.00000 303 3.1851 0.00000 304 3.2699 0.00000 305 3.3225 0.00000 306 3.3405 0.00000 307 3.4138 0.00000 308 3.4405 0.00000 309 3.4490 0.00000 310 3.5220 0.00000 311 3.5534 0.00000 312 3.5725 0.00000 313 3.6132 0.00000 314 3.6427 0.00000 315 3.6684 0.00000 316 3.7197 0.00000 317 3.7270 0.00000 318 3.7379 0.00000 319 3.8062 0.00000 320 3.8170 0.00000 321 3.8879 0.00000 322 3.8934 0.00000 323 3.9304 0.00000 324 3.9499 0.00000 325 3.9804 0.00000 326 4.0514 0.00000 327 4.0537 0.00000 328 4.0794 0.00000 329 4.1012 0.00000 330 4.1093 0.00000 331 4.1400 0.00000 332 4.1526 0.00000 333 4.1926 0.00000 334 4.2129 0.00000 335 4.2891 0.00000 336 4.2907 0.00000 337 4.3117 0.00000 338 4.3198 0.00000 339 4.3296 0.00000 340 4.3443 0.00000 341 4.3739 0.00000 342 4.4101 0.00000 343 4.4462 0.00000 344 4.4653 0.00000 345 4.4766 0.00000 346 4.4916 0.00000 347 4.5366 0.00000 348 4.6001 0.00000 349 4.6038 0.00000 350 4.6332 0.00000 351 4.6555 0.00000 352 4.6713 0.00000 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-22.4284 2.00000 49 -22.3986 2.00000 50 -22.3978 2.00000 51 -22.3598 2.00000 52 -22.0567 2.00000 53 -22.0562 2.00000 54 -22.0250 2.00000 55 -22.0236 2.00000 56 -21.9921 2.00000 57 -21.9911 2.00000 58 -21.9318 2.00000 59 -21.9261 2.00000 60 -21.6857 2.00000 61 -21.6778 2.00000 62 -21.4676 2.00000 63 -17.7570 2.00000 64 -17.1307 2.00000 65 -16.7707 2.00000 66 -16.4902 2.00000 67 -16.4361 2.00000 68 -16.3630 2.00000 69 -16.2600 2.00000 70 -16.0963 2.00000 71 -15.6668 2.00000 72 -15.6041 2.00000 73 -15.5826 2.00000 74 -15.1218 2.00000 75 -15.1155 2.00000 76 -15.1028 2.00000 77 -15.0968 2.00000 78 -15.0859 2.00000 79 -15.0799 2.00000 80 -15.0593 2.00000 81 -15.0451 2.00000 82 -15.0267 2.00000 83 -14.9531 2.00000 84 -14.9448 2.00000 85 -14.8828 2.00000 86 -14.8785 2.00000 87 -14.7883 2.00000 88 -14.7824 2.00000 89 -14.6514 2.00000 90 -14.6340 2.00000 91 -14.6247 2.00000 92 -14.2135 2.00000 93 -14.1684 2.00000 94 -14.1597 2.00000 95 -13.2640 2.00000 96 -13.0408 2.00000 97 -13.0145 2.00000 98 -12.8311 2.00000 99 -12.4360 2.00000 100 -12.4024 2.00000 101 -12.2228 2.00000 102 -12.2017 2.00000 103 -12.0808 2.00000 104 -12.0472 2.00000 105 -11.8648 2.00000 106 -11.7421 2.00000 107 -11.6783 2.00000 108 -11.6465 2.00000 109 -11.6185 2.00000 110 -11.6057 2.00000 111 -11.5787 2.00000 112 -11.4210 2.00000 113 -11.2244 2.00000 114 -11.1757 2.00000 115 -11.1244 2.00000 116 -11.0893 2.00000 117 -11.0348 2.00000 118 -11.0150 2.00000 119 -10.9768 2.00000 120 -10.9449 2.00000 121 -10.7902 2.00000 122 -10.7369 2.00000 123 -10.6215 2.00000 124 -10.5869 2.00000 125 -10.4438 2.00000 126 -10.3597 2.00000 127 -10.2778 2.00000 128 -10.2336 2.00000 129 -10.0498 2.00000 130 -10.0440 2.00000 131 -9.9260 2.00000 132 -9.9225 2.00000 133 -9.8901 2.00000 134 -9.8771 2.00000 135 -9.8261 2.00000 136 -9.8184 2.00000 137 -9.7501 2.00000 138 -9.7303 2.00000 139 -9.7291 2.00000 140 -9.6663 2.00000 141 -9.6079 2.00000 142 -9.6062 2.00000 143 -9.5873 2.00000 144 -9.5564 2.00000 145 -9.5403 2.00000 146 -9.2902 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2.00000 197 -6.4739 2.00000 198 -6.4074 2.00000 199 -6.4053 2.00000 200 -6.3884 2.00000 201 -6.3242 2.00000 202 -6.2988 2.00000 203 -6.2816 2.00000 204 -6.2741 2.00000 205 -6.2243 2.00000 206 -6.1726 2.00000 207 -6.0942 2.00000 208 -6.0468 2.00000 209 -6.0451 2.00000 210 -6.0183 2.00000 211 -6.0053 2.00000 212 -5.9798 2.00000 213 -5.9584 2.00000 214 -5.9495 2.00000 215 -5.8948 2.00000 216 -5.8243 2.00000 217 -5.7921 2.00000 218 -5.7545 2.00000 219 -5.7233 2.00000 220 -5.6824 2.00000 221 -5.6738 2.00000 222 -5.6541 2.00000 223 -5.6517 2.00000 224 -5.5978 2.00000 225 -5.5641 2.00000 226 -5.5259 2.00000 227 -5.4667 2.00000 228 -5.4251 2.00000 229 -5.3489 2.00000 230 -5.3487 2.00000 231 -5.3432 2.00000 232 -5.3286 2.00000 233 -5.2663 2.00000 234 -5.1704 2.00000 235 -5.1520 2.00000 236 -5.1227 2.00000 237 -5.1011 2.00000 238 -5.0578 2.00000 239 -5.0327 2.00000 240 -5.0235 2.00000 241 -5.0205 2.00000 242 -5.0200 2.00000 243 -4.8768 2.00000 244 -4.8711 2.00000 245 -4.8055 2.00000 246 -4.8032 2.00000 247 -4.7723 2.00000 248 -4.7298 2.00000 249 -4.7075 2.00000 250 -4.6984 2.00000 251 -4.6892 2.00000 252 -4.6630 2.00000 253 -4.6135 2.00000 254 -4.5849 2.00000 255 -4.5819 2.00000 256 -4.4653 2.00000 257 -4.4487 2.00000 258 -4.4424 2.00000 259 -4.4042 2.00000 260 -4.3313 2.00000 261 -4.2989 2.00000 262 -4.2557 2.00000 263 -4.2383 2.00000 264 -4.1941 2.00000 265 -4.1868 2.00000 266 -4.1637 2.00000 267 -4.1624 2.00000 268 -4.1335 2.00000 269 -4.1284 2.00000 270 -4.1155 2.00000 271 -4.1080 2.00000 272 -4.0406 2.00000 273 -3.9852 2.00000 274 -3.9679 2.00000 275 -3.8159 2.00000 276 -3.8082 2.00000 277 -3.6638 2.00000 278 -3.6608 2.00000 279 -3.6181 2.00000 280 -3.4683 2.00000 281 0.8604 0.00000 282 0.9467 0.00000 283 1.3909 0.00000 284 1.4419 0.00000 285 1.7410 0.00000 286 1.8147 0.00000 287 1.8714 0.00000 288 1.9196 0.00000 289 2.1648 0.00000 290 2.2275 0.00000 291 2.3157 0.00000 292 2.3924 0.00000 293 2.6198 0.00000 294 2.6555 0.00000 295 2.7057 0.00000 296 2.8309 0.00000 297 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----------------------------------------------------------------------------------- total drift: 0.038112 -0.000000 -0.016724 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6301439724 eV energy without entropy= -677.6301439724 energy(sigma->0) = -677.63014397 d Force = 0.7069845E-03[ 0.517E-03, 0.897E-03] d Energy = 0.7099104E-03-0.293E-05 d Force = 0.5298973E+01[ 0.530E+01, 0.530E+01] d Ewald = 0.5298976E+01-0.250E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000710 1 .order -0.000707 -0.000897 -0.000517 (g-gl).g = 0.341E-02 g.g = 0.299E-02 gl.gl = 0.510E-02 g(Force) = 0.299E-02 g(Stress)= 0.000E+00 ortho = 0.182E-04 gamma = 0.66855 trial = 0.29917 opt step = 0.70614 (harmonic = 0.70614) maximal distance =0.00430770 next E = -677.630493 (d E = -0.00106) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3099609E-03 (-0.4290793E-01) number of electron 559.9999991 magnetization augmentation part 34.7461687 magnetization free energy = -0.668547144944E+03 energy without entropy= -0.668547144944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9041010E-03 (-0.1066862E-02) number of electron 559.9999991 magnetization augmentation part 34.7477733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9034 0.9034 free energy = -0.668548049045E+03 energy without entropy= -0.668548049045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5896604E-04 (-0.2826373E-04) number of electron 559.9999991 magnetization augmentation part 34.7470245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 1.0141 1.8937 free energy = -0.668547990079E+03 energy without entropy= -0.668547990079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8283481E-05 (-0.2559029E-04) number of electron 559.9999991 magnetization augmentation part 34.7462044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3236 2.1301 0.9203 0.9203 free energy = -0.668547981795E+03 energy without entropy= -0.668547981795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3780246E-05 (-0.4626565E-05) number of electron 559.9999991 magnetization augmentation part 34.7462044 magnetization free energy = -0.668547978015E+03 energy without entropy= -0.668547978015E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8663 2 -38.4128 3 -38.8195 4 -38.8195 5 -37.9264 6 -39.4032 7 -38.6001 8 -38.6001 9 -43.1913 10 -43.1913 11 -43.6288 12 -43.6288 13 -43.8134 14 -43.8814 15 -43.3432 16 -43.3432 17 -98.1124 18 -98.1124 19 -97.8178 20 -97.8178 21 -99.0821 22 -99.0821 23 -98.7057 24 -98.7057 25 -97.1407 26 -96.8622 27 -96.6783 28 -96.6783 29 -98.1105 30 -97.4713 31 -96.4695 32 -96.4695 33 -77.8462 34 -77.8462 35 -77.7078 36 -77.7078 37 -77.7599 38 -77.7599 39 -77.5170 40 -77.5170 41 -77.3117 42 -77.3117 43 -77.3010 44 -77.3010 45 -77.9445 46 -77.9445 47 -77.3689 48 -77.3689 49 -78.9538 50 -79.8416 51 -78.7276 52 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0.824E-12 -.269E-12 0.180E-11 0.127E+02 0.000E+00 -.583E+02 0.685E-02 -.499E-11 -.587E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14593 8.02780 3.76365 -0.000658 0.000000 0.001051 4.54180 8.02780 6.51437 0.002684 0.000000 0.011156 5.45302 13.32934 6.32255 0.006501 -0.002345 -0.007829 5.45302 2.72626 6.32255 0.006501 0.002345 -0.007829 1.43894 0.00000 8.13491 -0.000252 0.000000 -0.003865 3.03534 0.00000 3.26695 -0.003336 0.000000 0.002321 3.13640 4.76732 4.46828 0.011241 0.000377 0.003668 3.13640 11.28828 4.46828 0.011241 -0.000377 0.003668 8.88578 11.91774 5.25983 0.006583 -0.005784 0.005069 8.88578 4.13786 5.25983 0.006583 0.005784 0.005069 2.02478 3.48840 1.45565 -0.000529 -0.013976 0.007453 2.02478 12.56720 1.45565 -0.000529 0.013976 0.007453 1.33571 8.02780 1.32583 -0.000828 0.000000 0.008561 6.05384 0.00000 1.40605 -0.015448 0.000000 -0.006573 6.52395 11.87296 9.30018 0.023549 -0.010936 0.002401 6.52395 4.18264 9.30018 0.023549 0.010936 0.002401 8.44115 13.17925 8.11560 -0.032820 -0.030635 -0.018153 8.44115 2.87635 8.11560 -0.032820 0.030635 -0.018153 3.78660 10.90907 8.17159 0.000497 0.015315 0.001016 3.78660 5.14653 8.17159 0.000497 -0.015315 0.001016 0.28544 5.35087 2.16934 0.010661 0.001578 0.018332 0.28544 10.70473 2.16934 0.010661 -0.001578 0.018332 5.01026 2.74898 2.15504 -0.044955 -0.016010 -0.004342 5.01026 13.30662 2.15504 -0.044955 0.016010 -0.004342 1.49190 8.02780 5.37003 0.004124 0.000000 -0.003453 7.64448 8.02780 6.92267 -0.004080 0.000000 0.008269 2.31284 14.11558 5.72240 -0.004051 -0.004989 0.006068 2.31284 1.94002 5.72240 -0.004051 0.004989 0.006068 7.06896 0.00000 3.54171 -0.001319 0.000000 -0.004138 0.55058 0.00000 0.60698 0.006608 0.000000 -0.003894 5.56199 6.30724 3.58261 0.002580 0.001153 -0.004574 5.56199 9.74836 3.58261 0.002580 -0.001153 -0.004574 4.65605 12.04677 8.75794 -0.045068 -0.029336 -0.017063 4.65605 4.00883 8.75794 -0.045068 0.029336 -0.017063 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5.14552 0.002084 0.000000 -0.007600 4.11994 0.00000 5.94418 0.005559 0.000000 -0.004380 ----------------------------------------------------------------------------------- total drift: 0.047046 0.000000 -0.016434 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6304706799 eV energy without entropy= -677.6304706799 energy(sigma->0) = -677.63047068 d Force = 0.3388970E-03[-0.254E-04, 0.703E-03] d Energy = 0.3267076E-03 0.122E-04 d Force = 0.7210986E+01[ 0.721E+01, 0.721E+01] d Ewald = 0.7210983E+01 0.242E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4958283E-03 (-0.1946730E-01) number of electron 559.9999991 magnetization augmentation part 34.7461548 magnetization free energy = -0.668548477624E+03 energy without entropy= -0.668548477624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4064577E-03 (-0.4714257E-03) number of electron 559.9999991 magnetization augmentation part 34.7464847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9250 0.9250 free energy = -0.668548884081E+03 energy without entropy= -0.668548884081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1965518E-04 (-0.1164757E-04) number of electron 559.9999991 magnetization augmentation part 34.7463200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3353 1.0773 1.5932 free energy = -0.668548864426E+03 energy without entropy= -0.668548864426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2366665E-05 (-0.7876469E-05) number of electron 559.9999991 magnetization augmentation part 34.7463200 magnetization free energy = -0.668548862059E+03 energy without entropy= -0.668548862059E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8651 2 -38.4119 3 -38.8193 4 -38.8193 5 -37.9255 6 -39.4038 7 -38.5995 8 -38.5995 9 -43.1913 10 -43.1913 11 -43.6301 12 -43.6301 13 -43.8131 14 -43.8815 15 -43.3443 16 -43.3443 17 -98.1126 18 -98.1126 19 -97.8156 20 -97.8156 21 -99.0807 22 -99.0807 23 -98.7069 24 -98.7069 25 -97.1402 26 -96.8613 27 -96.6791 28 -96.6791 29 -98.1100 30 -97.4719 31 -96.4687 32 -96.4687 33 -77.8463 34 -77.8463 35 -77.7093 36 -77.7093 37 -77.7603 38 -77.7603 39 -77.5142 40 -77.5142 41 -77.3116 42 -77.3116 43 -77.2993 44 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----------------------------------------------------------------------------------------------- -.131E+02 -.107E-10 0.584E+02 0.298E-12 -.189E-14 -.512E-11 0.132E+02 0.000E+00 -.583E+02 0.215E-01 0.229E-11 -.341E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14603 8.02780 3.76377 0.000189 0.000000 0.000995 4.54170 8.02780 6.51609 0.001612 0.000000 0.008619 5.45318 13.32922 6.32199 0.006368 -0.002419 -0.008294 5.45318 2.72638 6.32199 0.006368 0.002419 -0.008294 1.43801 0.00000 8.13398 0.000587 0.000000 -0.003528 3.03546 0.00000 3.26690 -0.004390 0.000000 0.002317 3.13644 4.76792 4.46758 0.012517 0.000701 0.005249 3.13644 11.28768 4.46758 0.012517 -0.000701 0.005249 8.88588 11.91752 5.25976 0.006425 -0.006105 0.001430 8.88588 4.13808 5.25976 0.006425 0.006105 0.001430 2.02492 3.48810 1.45545 0.000119 -0.008365 0.008444 2.02492 12.56750 1.45545 0.000119 0.008365 0.008444 1.33577 8.02780 1.32586 -0.004178 0.000000 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0.004944 3.70024 8.02780 2.65016 0.001101 0.000000 0.003032 8.31585 0.00000 0.06434 0.012054 0.000000 -0.006979 7.15412 0.00000 21.94880 0.001553 0.000000 0.015777 5.82880 0.00000 9.61895 -0.004467 0.000000 0.007993 4.38325 0.00000 10.18660 -0.007235 0.000000 -0.008387 1.76412 2.26377 3.97436 0.010467 -0.009241 0.027973 1.76412 13.79183 3.97436 0.010467 0.009241 0.027973 0.42335 2.39997 3.10878 0.009032 -0.001842 -0.006831 0.42335 13.65563 3.10878 0.009032 0.001842 -0.006831 4.42713 5.60016 0.66717 0.004581 0.002699 0.004513 4.42713 10.45544 0.66717 0.004581 -0.002699 0.004513 5.25260 6.67953 1.32122 0.006295 0.002434 0.007293 5.25260 9.37607 1.32122 0.006295 -0.002434 0.007293 1.72264 1.47763 22.93152 -0.003498 0.003278 0.000790 1.72264 14.57797 22.93152 -0.003498 -0.003278 0.000790 3.25137 1.88488 0.09612 0.003795 0.001420 -0.005374 3.25137 14.17072 0.09612 0.003795 -0.001420 -0.005374 7.99938 1.86612 4.01112 0.008429 0.001832 -0.003345 7.99938 14.18948 4.01112 0.008429 -0.001832 -0.003345 7.73162 3.06680 3.05097 0.000324 -0.002612 -0.002889 7.73162 12.98880 3.05097 0.000324 0.002612 -0.002889 5.47985 0.00000 5.14554 0.003440 0.000000 -0.005557 4.12014 0.00000 5.94372 0.005567 0.000000 -0.001715 ----------------------------------------------------------------------------------- total drift: 0.041361 -0.000000 0.003501 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6311211368 eV energy without entropy= -677.6311211368 energy(sigma->0) = -677.63112114 d Force = 0.6083328E-03[ 0.448E-03, 0.769E-03] d Energy = 0.6504569E-03-0.421E-04 d Force = 0.4039661E+01[ 0.404E+01, 0.404E+01] d Ewald = 0.4039661E+01-0.201E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000650 1 .order -0.000608 -0.000769 -0.000448 (g-gl).g = 0.388E-02 g.g = 0.386E-02 gl.gl = 0.299E-02 g(Force) = 0.386E-02 g(Stress)= 0.000E+00 ortho =-0.625E-04 gamma = 1.29855 trial = 0.20330 opt step = 0.32814 (harmonic = 0.48672) maximal distance =0.00277605 next E = -677.631268 (d E = -0.00080) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2769883E-03 (-0.7388186E-02) number of electron 559.9999991 magnetization augmentation part 34.7459180 magnetization free energy = -0.668549141414E+03 energy without entropy= -0.668549141414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1511653E-03 (-0.1824095E-03) number of electron 559.9999991 magnetization augmentation part 34.7460939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9312 0.9312 free energy = -0.668549292580E+03 energy without entropy= -0.668549292580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.8096475E-05 (-0.4921345E-05) number of electron 559.9999991 magnetization augmentation part 34.7460939 magnetization free energy = -0.668549284483E+03 energy without entropy= -0.668549284483E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8645 2 -38.4113 3 -38.8194 4 -38.8194 5 -37.9250 6 -39.4044 7 -38.5993 8 -38.5993 9 -43.1914 10 -43.1914 11 -43.6307 12 -43.6307 13 -43.8127 14 -43.8816 15 -43.3451 16 -43.3451 17 -98.1127 18 -98.1127 19 -97.8155 20 -97.8155 21 -99.0800 22 -99.0800 23 -98.7070 24 -98.7070 25 -97.1398 26 -96.8604 27 -96.6795 28 -96.6795 29 -98.1097 30 -97.4721 31 -96.4684 32 -96.4684 33 -77.8485 34 -77.8485 35 -77.7103 36 -77.7103 37 -77.7606 38 -77.7606 39 -77.5112 40 -77.5112 41 -77.3069 42 -77.3069 43 -77.3006 44 -77.3006 45 -77.9478 46 -77.9478 47 -77.3662 48 -77.3662 49 -78.9537 50 -79.8396 51 -78.7277 52 -78.7277 53 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144 -9.4233 2.00000 145 -9.4131 2.00000 146 -9.3247 2.00000 147 -9.1844 2.00000 148 -9.1763 2.00000 149 -9.1021 2.00000 150 -9.0800 2.00000 151 -9.0574 2.00000 152 -9.0165 2.00000 153 -8.9599 2.00000 154 -8.8895 2.00000 155 -8.8508 2.00000 156 -8.8393 2.00000 157 -8.8341 2.00000 158 -8.7079 2.00000 159 -8.6584 2.00000 160 -8.4850 2.00000 161 -8.4444 2.00000 162 -8.4008 2.00000 163 -8.1482 2.00000 164 -8.0268 2.00000 165 -7.9885 2.00000 166 -7.7205 2.00000 167 -7.6014 2.00000 168 -7.6012 2.00000 169 -7.5301 2.00000 170 -7.4698 2.00000 171 -7.4404 2.00000 172 -7.3548 2.00000 173 -7.2751 2.00000 174 -7.2448 2.00000 175 -7.2014 2.00000 176 -7.1899 2.00000 177 -7.1386 2.00000 178 -7.1030 2.00000 179 -7.0989 2.00000 180 -7.0781 2.00000 181 -7.0368 2.00000 182 -6.9870 2.00000 183 -6.9775 2.00000 184 -6.8905 2.00000 185 -6.8220 2.00000 186 -6.7650 2.00000 187 -6.7600 2.00000 188 -6.7425 2.00000 189 -6.7305 2.00000 190 -6.6572 2.00000 191 -6.6343 2.00000 192 -6.5668 2.00000 193 -6.4951 2.00000 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0.00000 295 2.8649 0.00000 296 2.9563 0.00000 297 3.0148 0.00000 298 3.0862 0.00000 299 3.1284 0.00000 300 3.1413 0.00000 301 3.1474 0.00000 302 3.1696 0.00000 303 3.1840 0.00000 304 3.2699 0.00000 305 3.3227 0.00000 306 3.3395 0.00000 307 3.4142 0.00000 308 3.4390 0.00000 309 3.4456 0.00000 310 3.5219 0.00000 311 3.5557 0.00000 312 3.5682 0.00000 313 3.6113 0.00000 314 3.6408 0.00000 315 3.6673 0.00000 316 3.7209 0.00000 317 3.7282 0.00000 318 3.7416 0.00000 319 3.8076 0.00000 320 3.8157 0.00000 321 3.8849 0.00000 322 3.8923 0.00000 323 3.9310 0.00000 324 3.9469 0.00000 325 3.9810 0.00000 326 4.0473 0.00000 327 4.0574 0.00000 328 4.0803 0.00000 329 4.0959 0.00000 330 4.1075 0.00000 331 4.1405 0.00000 332 4.1501 0.00000 333 4.1919 0.00000 334 4.2131 0.00000 335 4.2885 0.00000 336 4.2910 0.00000 337 4.3097 0.00000 338 4.3200 0.00000 339 4.3293 0.00000 340 4.3423 0.00000 341 4.3726 0.00000 342 4.4069 0.00000 343 4.4441 0.00000 344 4.4647 0.00000 345 4.4760 0.00000 346 4.4890 0.00000 347 4.5348 0.00000 348 4.5990 0.00000 349 4.6035 0.00000 350 4.6324 0.00000 351 4.6541 0.00000 352 4.6673 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1292 2.00000 2 -31.5869 2.00000 3 -31.5456 2.00000 4 -31.5449 2.00000 5 -31.3539 2.00000 6 -31.3539 2.00000 7 -31.1347 2.00000 8 -30.6527 2.00000 9 -27.5433 2.00000 10 -27.5338 2.00000 11 -27.0653 2.00000 12 -27.0585 2.00000 13 -26.4996 2.00000 14 -26.4994 2.00000 15 -26.1610 2.00000 16 -26.1605 2.00000 17 -24.4634 2.00000 18 -24.3925 2.00000 19 -24.1495 2.00000 20 -24.1452 2.00000 21 -24.0645 2.00000 22 -24.0516 2.00000 23 -23.7308 2.00000 24 -23.7297 2.00000 25 -23.6497 2.00000 26 -23.5917 2.00000 27 -23.5147 2.00000 28 -23.4971 2.00000 29 -23.4192 2.00000 30 -23.3708 2.00000 31 -23.2972 2.00000 32 -23.2894 2.00000 33 -23.2570 2.00000 34 -23.2436 2.00000 35 -23.2429 2.00000 36 -23.1575 2.00000 37 -23.0411 2.00000 38 -23.0403 2.00000 39 -23.0326 2.00000 40 -22.9884 2.00000 41 -22.9878 2.00000 42 -22.8606 2.00000 43 -22.8516 2.00000 44 -22.8342 2.00000 45 -22.7681 2.00000 46 -22.5265 2.00000 47 -22.5248 2.00000 48 -22.4289 2.00000 49 -22.3994 2.00000 50 -22.3986 2.00000 51 -22.3603 2.00000 52 -22.0563 2.00000 53 -22.0558 2.00000 54 -22.0190 2.00000 55 -22.0179 2.00000 56 -21.9896 2.00000 57 -21.9887 2.00000 58 -21.9228 2.00000 59 -21.9168 2.00000 60 -21.6825 2.00000 61 -21.6744 2.00000 62 -21.4645 2.00000 63 -17.7558 2.00000 64 -17.1325 2.00000 65 -16.7698 2.00000 66 -16.4845 2.00000 67 -16.4336 2.00000 68 -16.3608 2.00000 69 -16.2581 2.00000 70 -16.0939 2.00000 71 -15.6672 2.00000 72 -15.6040 2.00000 73 -15.5831 2.00000 74 -15.1191 2.00000 75 -15.1130 2.00000 76 -15.0996 2.00000 77 -15.0933 2.00000 78 -15.0839 2.00000 79 -15.0778 2.00000 80 -15.0571 2.00000 81 -15.0417 2.00000 82 -15.0244 2.00000 83 -14.9510 2.00000 84 -14.9426 2.00000 85 -14.8809 2.00000 86 -14.8766 2.00000 87 -14.7857 2.00000 88 -14.7799 2.00000 89 -14.6482 2.00000 90 -14.6308 2.00000 91 -14.6215 2.00000 92 -14.2113 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241 -5.0211 2.00000 242 -5.0210 2.00000 243 -4.8762 2.00000 244 -4.8698 2.00000 245 -4.8055 2.00000 246 -4.8010 2.00000 247 -4.7717 2.00000 248 -4.7290 2.00000 249 -4.7048 2.00000 250 -4.6981 2.00000 251 -4.6851 2.00000 252 -4.6622 2.00000 253 -4.6107 2.00000 254 -4.5832 2.00000 255 -4.5812 2.00000 256 -4.4636 2.00000 257 -4.4469 2.00000 258 -4.4413 2.00000 259 -4.4009 2.00000 260 -4.3292 2.00000 261 -4.2975 2.00000 262 -4.2530 2.00000 263 -4.2370 2.00000 264 -4.1921 2.00000 265 -4.1845 2.00000 266 -4.1623 2.00000 267 -4.1608 2.00000 268 -4.1323 2.00000 269 -4.1266 2.00000 270 -4.1134 2.00000 271 -4.1069 2.00000 272 -4.0385 2.00000 273 -3.9841 2.00000 274 -3.9670 2.00000 275 -3.8137 2.00000 276 -3.8062 2.00000 277 -3.6615 2.00000 278 -3.6571 2.00000 279 -3.6159 2.00000 280 -3.4672 2.00000 281 0.8599 0.00000 282 0.9465 0.00000 283 1.3899 0.00000 284 1.4409 0.00000 285 1.7403 0.00000 286 1.8149 0.00000 287 1.8700 0.00000 288 1.9196 0.00000 289 2.1658 0.00000 290 2.2268 0.00000 291 2.3167 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0.000E+00 -.585E+02 0.163E-01 0.881E-11 0.100E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14609 8.02780 3.76384 0.000145 0.000000 0.001251 4.54163 8.02780 6.51714 0.002589 0.000000 0.007126 5.45328 13.32914 6.32165 0.006279 -0.002295 -0.007963 5.45328 2.72646 6.32165 0.006279 0.002295 -0.007963 1.43744 0.00000 8.13341 0.002042 0.000000 -0.002180 3.03553 0.00000 3.26687 -0.004844 0.000000 0.002423 3.13647 4.76828 4.46716 0.012697 0.000570 0.006539 3.13647 11.28732 4.46716 0.012697 -0.000570 0.006539 8.88594 11.91738 5.25972 0.006220 -0.006120 -0.000466 8.88594 4.13822 5.25972 0.006220 0.006120 -0.000466 2.02501 3.48791 1.45532 0.000342 -0.004856 0.009260 2.02501 12.56769 1.45532 0.000342 0.004856 0.009260 1.33581 8.02780 1.32587 -0.006034 0.000000 0.011898 6.05337 0.00000 1.40550 -0.008312 0.000000 -0.005389 6.52393 11.87341 9.30098 0.015393 -0.009554 0.000100 6.52393 4.18219 9.30098 0.015393 0.009554 0.000100 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5.94344 0.005545 0.000000 0.000126 ----------------------------------------------------------------------------------- total drift: 0.048459 -0.000000 -0.010882 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6314001035 eV energy without entropy= -677.6314001035 energy(sigma->0) = -677.63140010 d Force = 0.2516175E-03[ 0.228E-03, 0.275E-03] d Energy = 0.2789667E-03-0.273E-04 d Force = 0.2482021E+01[ 0.248E+01, 0.248E+01] d Ewald = 0.2482020E+01 0.131E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3647064E-04 (-0.2918378E-01) number of electron 559.9999992 magnetization augmentation part 34.7454531 magnetization free energy = -0.668549329050E+03 energy without entropy= -0.668549329050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5715557E-03 (-0.6843242E-03) number of electron 559.9999992 magnetization augmentation part 34.7457635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9436 0.9436 free energy = -0.668549900606E+03 energy without entropy= -0.668549900606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2630320E-04 (-0.1904603E-04) number of electron 559.9999992 magnetization augmentation part 34.7455659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 1.1107 1.5376 free energy = -0.668549874303E+03 energy without entropy= -0.668549874303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5490117E-05 (-0.1093935E-04) number of electron 559.9999992 magnetization augmentation part 34.7454104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 1.9615 0.9359 0.9359 free energy = -0.668549868813E+03 energy without entropy= -0.668549868813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1536828E-06 (-0.1762708E-05) number of electron 559.9999992 magnetization augmentation part 34.7454104 magnetization free energy = -0.668549868659E+03 energy without entropy= -0.668549868659E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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10.45520 0.66770 0.003041 0.003045 0.005638 5.25398 6.67972 1.32110 0.005831 0.002415 0.007254 5.25398 9.37588 1.32110 0.005831 -0.002415 0.007254 1.72303 1.47789 22.93179 -0.016719 -0.015348 0.000361 1.72303 14.57771 22.93179 -0.016719 0.015348 0.000361 3.25142 1.88501 0.09578 0.014417 -0.004503 -0.003973 3.25142 14.17059 0.09578 0.014417 0.004503 -0.003973 7.99994 1.86634 4.01034 0.006132 -0.005136 -0.000735 7.99994 14.18926 4.01034 0.006132 0.005136 -0.000735 7.73173 3.06673 3.05026 0.001764 -0.002487 -0.000708 7.73173 12.98887 3.05026 0.001764 0.002487 -0.000708 5.48010 0.00000 5.14556 0.006104 0.000000 -0.001281 4.12050 0.00000 5.94288 0.005716 0.000000 0.003716 ----------------------------------------------------------------------------------- total drift: 0.044986 0.000000 -0.023797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6316973817 eV energy without entropy= -677.6316973817 energy(sigma->0) = -677.63169738 d Force = 0.2958198E-03[ 0.135E-03, 0.457E-03] d Energy = 0.2972782E-03-0.146E-05 d Force = 0.4967069E+01[ 0.497E+01, 0.497E+01] d Ewald = 0.4967070E+01-0.126E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7243144E-03 (-0.1223804E-01) number of electron 559.9999992 magnetization augmentation part 34.7477982 magnetization free energy = -0.668550593127E+03 energy without entropy= -0.668550593127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2657157E-03 (-0.3154553E-03) number of electron 559.9999992 magnetization augmentation part 34.7468033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9938 0.9938 free energy = -0.668550858843E+03 energy without entropy= -0.668550858843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2288360E-04 (-0.9273909E-05) number of electron 559.9999992 magnetization augmentation part 34.7470544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 1.0126 1.9165 free energy = -0.668550835959E+03 energy without entropy= -0.668550835959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1589942E-05 (-0.6673344E-05) number of electron 559.9999992 magnetization augmentation part 34.7470544 magnetization free energy = -0.668550834369E+03 energy without entropy= -0.668550834369E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 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13.58467 9.37053 -0.002142 -0.001768 0.000953 2.00072 2.47093 9.37053 -0.002142 0.001768 0.000953 6.99948 9.42931 10.20562 -0.000559 0.000224 0.014138 6.99948 6.62629 10.20562 -0.000559 -0.000224 0.014138 5.45172 9.79588 9.90047 -0.009293 0.010323 0.006766 5.45172 6.25972 9.90047 -0.009293 -0.010323 0.006766 0.92199 10.00705 5.99365 -0.000898 -0.005513 0.003408 0.92199 6.04855 5.99365 -0.000898 0.005513 0.003408 1.33251 11.19292 6.97955 -0.001978 0.003951 0.000531 1.33251 4.86268 6.97955 -0.001978 -0.003951 0.000531 2.44690 8.02780 3.66538 0.013172 0.000000 -0.000833 3.70117 8.02780 2.64973 -0.008828 0.000000 0.008952 8.31677 0.00000 0.06422 -0.005826 0.000000 -0.007325 7.15445 0.00000 21.94902 -0.000068 0.000000 0.003374 5.82950 0.00000 9.61931 -0.001276 0.000000 0.000078 4.38334 0.00000 10.18583 0.001651 0.000000 -0.006638 1.76413 2.26409 3.97463 0.000279 -0.005157 -0.006028 1.76413 13.79151 3.97463 0.000279 0.005157 -0.006028 0.42331 2.40009 3.10792 0.003464 -0.000350 -0.008738 0.42331 13.65551 3.10792 0.003464 0.000350 -0.008738 4.42834 5.60045 0.66798 0.002801 -0.000620 0.004541 4.42834 10.45515 0.66798 0.002801 0.000620 0.004541 5.25457 6.67982 1.32115 0.000109 0.001571 -0.000631 5.25457 9.37578 1.32115 0.000109 -0.001571 -0.000631 1.72295 1.47777 22.93189 -0.010056 -0.008024 0.000212 1.72295 14.57783 22.93189 -0.010056 0.008024 0.000212 3.25163 1.88500 0.09559 0.012746 -0.003994 -0.003918 3.25163 14.17060 0.09559 0.012746 0.003994 -0.003918 8.00023 1.86635 4.01005 0.006902 -0.002496 -0.001084 8.00023 14.18925 4.01005 0.006902 0.002496 -0.001084 7.73179 3.06667 3.04999 0.003083 -0.002194 0.000758 7.73179 12.98893 3.04999 0.003083 0.002194 0.000758 5.48028 0.00000 5.14556 0.006128 0.000000 -0.000372 4.12071 0.00000 5.94262 0.000289 0.000000 0.003850 ----------------------------------------------------------------------------------- total drift: 0.055807 -0.000000 -0.001386 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6323094208 eV energy without entropy= -677.6323094208 energy(sigma->0) = -677.63230942 d Force = 0.5800008E-03[ 0.324E-03, 0.836E-03] d Energy = 0.6120391E-03-0.320E-04 d Force = 0.1799454E+01[ 0.180E+01, 0.180E+01] d Ewald = 0.1799453E+01 0.129E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000612 1 .order -0.000580 -0.000836 -0.000324 (g-gl).g = 0.192E-02 g.g = 0.273E-02 gl.gl = 0.386E-02 g(Force) = 0.273E-02 g(Stress)= 0.000E+00 ortho = 0.541E-03 gamma = 0.49642 trial = 0.27821 opt step = 0.45486 (harmonic = 0.45486) maximal distance =0.00207871 next E = -677.632380 (d E = -0.00068) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2757402E-03 (-0.4983794E-02) number of electron 559.9999993 magnetization augmentation part 34.7487630 magnetization free energy = -0.668551111700E+03 energy without entropy= -0.668551111700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1093540E-03 (-0.1325151E-03) number of electron 559.9999993 magnetization augmentation part 34.7480069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0078 1.0078 free energy = -0.668551221053E+03 energy without entropy= -0.668551221053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9756535E-05 (-0.3968806E-05) number of electron 559.9999993 magnetization augmentation part 34.7480069 magnetization free energy = -0.668551211297E+03 energy without entropy= -0.668551211297E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8618 2 -38.4111 3 -38.8192 4 -38.8192 5 -37.9251 6 -39.4070 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-0.003543 0.001032 -0.005624 5.25494 9.37572 1.32119 -0.003543 -0.001032 -0.005624 1.72290 1.47770 22.93196 -0.005711 -0.003259 0.000338 1.72290 14.57790 22.93196 -0.005711 0.003259 0.000338 3.25177 1.88499 0.09548 0.011762 -0.003638 -0.003674 3.25177 14.17061 0.09548 0.011762 0.003638 -0.003674 8.00041 1.86636 4.00986 0.007414 -0.001020 -0.000995 8.00041 14.18924 4.00986 0.007414 0.001020 -0.000995 7.73183 3.06663 3.04982 0.004132 -0.001984 0.001982 7.73183 12.98897 3.04982 0.004132 0.001984 0.001982 5.48039 0.00000 5.14555 0.006288 0.000000 0.000424 4.12084 0.00000 5.94246 -0.003040 0.000000 0.004124 ----------------------------------------------------------------------------------- total drift: 0.043760 -0.000000 -0.011519 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6324617892 eV energy without entropy= -677.6324617892 energy(sigma->0) = -677.63246179 d Force = 0.1328221E-03[ 0.596E-04, 0.206E-03] d Energy = 0.1523684E-03-0.195E-04 d Force = 0.1141941E+01[ 0.114E+01, 0.114E+01] d Ewald = 0.1141940E+01 0.960E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7942307E-04 (-0.7866118E-03) number of electron 559.9999993 magnetization augmentation part 34.7490115 magnetization free energy = -0.668551300477E+03 energy without entropy= -0.668551300477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1261920E-04 (-0.1818848E-04) number of electron 559.9999993 magnetization augmentation part 34.7486841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1351 1.1351 free energy = -0.668551313096E+03 energy without entropy= -0.668551313096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.7610288E-06 (-0.6462057E-06) number of electron 559.9999993 magnetization augmentation part 34.7486841 magnetization free energy = -0.668551312335E+03 energy without entropy= -0.668551312335E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8615 2 -38.4116 3 -38.8188 4 -38.8188 5 -37.9259 6 -39.4071 7 -38.5982 8 -38.5982 9 -43.1900 10 -43.1900 11 -43.6294 12 -43.6294 13 -43.8095 14 -43.8803 15 -43.3480 16 -43.3480 17 -98.1136 18 -98.1136 19 -97.8104 20 -97.8104 21 -99.0754 22 -99.0754 23 -98.7097 24 -98.7097 25 -97.1346 26 -96.8601 27 -96.6845 28 -96.6845 29 -98.1079 30 -97.4721 31 -96.4663 32 -96.4663 33 -77.8433 34 -77.8433 35 -77.7131 36 -77.7131 37 -77.7587 38 -77.7587 39 -77.5150 40 -77.5150 41 -77.3099 42 -77.3099 43 -77.2942 44 -77.2942 45 -77.9478 46 -77.9478 47 -77.3644 48 -77.3644 49 -78.9535 50 -79.8330 51 -78.7275 52 -78.7275 53 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0.00000 295 2.8616 0.00000 296 2.9574 0.00000 297 3.0154 0.00000 298 3.0847 0.00000 299 3.1298 0.00000 300 3.1415 0.00000 301 3.1468 0.00000 302 3.1689 0.00000 303 3.1840 0.00000 304 3.2723 0.00000 305 3.3220 0.00000 306 3.3404 0.00000 307 3.4102 0.00000 308 3.4394 0.00000 309 3.4441 0.00000 310 3.5235 0.00000 311 3.5571 0.00000 312 3.5659 0.00000 313 3.6114 0.00000 314 3.6428 0.00000 315 3.6688 0.00000 316 3.7218 0.00000 317 3.7258 0.00000 318 3.7442 0.00000 319 3.8058 0.00000 320 3.8144 0.00000 321 3.8842 0.00000 322 3.8920 0.00000 323 3.9306 0.00000 324 3.9483 0.00000 325 3.9834 0.00000 326 4.0476 0.00000 327 4.0606 0.00000 328 4.0831 0.00000 329 4.0948 0.00000 330 4.1076 0.00000 331 4.1400 0.00000 332 4.1512 0.00000 333 4.1913 0.00000 334 4.2132 0.00000 335 4.2881 0.00000 336 4.2901 0.00000 337 4.3088 0.00000 338 4.3190 0.00000 339 4.3265 0.00000 340 4.3404 0.00000 341 4.3740 0.00000 342 4.4047 0.00000 343 4.4462 0.00000 344 4.4649 0.00000 345 4.4769 0.00000 346 4.4887 0.00000 347 4.5362 0.00000 348 4.5993 0.00000 349 4.6041 0.00000 350 4.6314 0.00000 351 4.6530 0.00000 352 4.6671 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1318 2.00000 2 -31.5839 2.00000 3 -31.5451 2.00000 4 -31.5444 2.00000 5 -31.3528 2.00000 6 -31.3527 2.00000 7 -31.1351 2.00000 8 -30.6535 2.00000 9 -27.5438 2.00000 10 -27.5343 2.00000 11 -27.0604 2.00000 12 -27.0536 2.00000 13 -26.5024 2.00000 14 -26.5022 2.00000 15 -26.1770 2.00000 16 -26.1764 2.00000 17 -24.4632 2.00000 18 -24.3843 2.00000 19 -24.1460 2.00000 20 -24.1416 2.00000 21 -24.0641 2.00000 22 -24.0512 2.00000 23 -23.7256 2.00000 24 -23.7243 2.00000 25 -23.6503 2.00000 26 -23.5844 2.00000 27 -23.5141 2.00000 28 -23.4964 2.00000 29 -23.4165 2.00000 30 -23.3694 2.00000 31 -23.2964 2.00000 32 -23.2882 2.00000 33 -23.2603 2.00000 34 -23.2463 2.00000 35 -23.2456 2.00000 36 -23.1618 2.00000 37 -23.0407 2.00000 38 -23.0398 2.00000 39 -23.0353 2.00000 40 -22.9875 2.00000 41 -22.9869 2.00000 42 -22.8595 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241 -5.0195 2.00000 242 -5.0181 2.00000 243 -4.8718 2.00000 244 -4.8667 2.00000 245 -4.8066 2.00000 246 -4.8030 2.00000 247 -4.7707 2.00000 248 -4.7302 2.00000 249 -4.7031 2.00000 250 -4.7007 2.00000 251 -4.6845 2.00000 252 -4.6643 2.00000 253 -4.6136 2.00000 254 -4.5846 2.00000 255 -4.5814 2.00000 256 -4.4646 2.00000 257 -4.4479 2.00000 258 -4.4383 2.00000 259 -4.3999 2.00000 260 -4.3274 2.00000 261 -4.3005 2.00000 262 -4.2513 2.00000 263 -4.2399 2.00000 264 -4.1927 2.00000 265 -4.1827 2.00000 266 -4.1627 2.00000 267 -4.1625 2.00000 268 -4.1346 2.00000 269 -4.1270 2.00000 270 -4.1113 2.00000 271 -4.1080 2.00000 272 -4.0370 2.00000 273 -3.9812 2.00000 274 -3.9653 2.00000 275 -3.8138 2.00000 276 -3.8064 2.00000 277 -3.6593 2.00000 278 -3.6543 2.00000 279 -3.6142 2.00000 280 -3.4683 2.00000 281 0.8607 0.00000 282 0.9480 0.00000 283 1.3884 0.00000 284 1.4420 0.00000 285 1.7435 0.00000 286 1.8150 0.00000 287 1.8681 0.00000 288 1.9199 0.00000 289 2.1675 0.00000 290 2.2253 0.00000 291 2.3180 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-.583E+02 0.162E-01 0.301E-12 0.766E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14637 8.02780 3.76417 0.002329 0.000000 0.002857 4.54141 8.02780 6.52166 0.002059 0.000000 0.003287 5.45386 13.32876 6.32005 0.007240 -0.002903 -0.006374 5.45386 2.72684 6.32005 0.007240 0.002903 -0.006374 1.43518 0.00000 8.13100 0.003057 0.000000 -0.001103 3.03568 0.00000 3.26681 -0.005606 0.000000 0.000888 3.13693 4.76979 4.46564 0.012461 0.001619 0.009484 3.13693 11.28581 4.46564 0.012461 -0.001619 0.009484 8.88634 11.91665 5.25942 0.004034 -0.003954 -0.008184 8.88634 4.13895 5.25942 0.004034 0.003954 -0.008184 2.02540 3.48719 1.45508 0.002312 0.008902 0.009057 2.02540 12.56841 1.45508 0.002312 -0.008902 0.009057 1.33569 8.02780 1.32632 -0.000257 0.000000 0.012193 6.05258 0.00000 1.40452 0.002270 0.000000 -0.004238 6.52414 11.87392 9.30221 -0.004001 -0.001418 -0.007138 6.52414 4.18168 9.30221 -0.004001 0.001418 -0.007138 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0.000741 4.12090 0.00000 5.94239 -0.004344 0.000000 0.004188 ----------------------------------------------------------------------------------- total drift: 0.044160 -0.000000 -0.015568 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6324714262 eV energy without entropy= -677.6324714262 energy(sigma->0) = -677.63247143 d Force = 0.1053334E-04[-0.319E-05, 0.243E-04] d Energy = 0.9637040E-05 0.896E-06 d Force = 0.4646434E+00[ 0.465E+00, 0.465E+00] d Ewald = 0.4646434E+00-0.106E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4824135E-03 (-0.1387086E-01) number of electron 559.9999993 magnetization augmentation part 34.7502622 magnetization free energy = -0.668551795509E+03 energy without entropy= -0.668551795509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2778173E-03 (-0.3303381E-03) number of electron 559.9999993 magnetization augmentation part 34.7497103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9002 0.9002 free energy = -0.668552073327E+03 energy without entropy= -0.668552073327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1635257E-04 (-0.9210349E-05) number of electron 559.9999993 magnetization augmentation part 34.7497651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 1.0748 1.6591 free energy = -0.668552056974E+03 energy without entropy= -0.668552056974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4128771E-05 (-0.5945093E-05) number of electron 559.9999993 magnetization augmentation part 34.7497651 magnetization free energy = -0.668552052845E+03 energy without entropy= -0.668552052845E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8626 2 -38.4122 3 -38.8196 4 -38.8196 5 -37.9254 6 -39.4076 7 -38.5987 8 -38.5987 9 -43.1904 10 -43.1904 11 -43.6273 12 -43.6273 13 -43.8087 14 -43.8796 15 -43.3494 16 -43.3494 17 -98.1138 18 -98.1138 19 -97.8083 20 -97.8083 21 -99.0758 22 -99.0758 23 -98.7103 24 -98.7103 25 -97.1353 26 -96.8598 27 -96.6845 28 -96.6845 29 -98.1076 30 -97.4718 31 -96.4670 32 -96.4670 33 -77.8431 34 -77.8431 35 -77.7140 36 -77.7140 37 -77.7601 38 -77.7601 39 -77.5121 40 -77.5121 41 -77.3095 42 -77.3095 43 -77.2923 44 -77.2923 45 -77.9492 46 -77.9492 47 -77.3646 48 -77.3646 49 -78.9553 50 -79.8308 51 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0.580E+02 0.171E-12 -.306E-13 0.185E-12 0.138E+02 0.000E+00 -.580E+02 0.137E-02 0.661E-11 0.265E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14649 8.02780 3.76432 0.002430 0.000000 0.003808 4.54140 8.02780 6.52299 0.000285 0.000000 0.003877 5.45417 13.32859 6.31946 0.006737 -0.002808 -0.006632 5.45417 2.72701 6.31946 0.006737 0.002808 -0.006632 1.43463 0.00000 8.13032 0.003302 0.000000 -0.000898 3.03559 0.00000 3.26683 -0.005195 0.000000 -0.000532 3.13734 4.77023 4.46543 0.010612 0.001404 0.009190 3.13734 11.28537 4.46543 0.010612 -0.001404 0.009190 8.88656 11.91635 5.25918 0.002276 -0.000972 -0.007158 8.88656 4.13925 5.25918 0.002276 0.000972 -0.007158 2.02554 3.48715 1.45523 0.002185 0.008480 0.005205 2.02554 12.56845 1.45523 0.002185 -0.008480 0.005205 1.33559 8.02780 1.32673 0.009415 0.000000 0.005584 6.05239 0.00000 1.40415 0.002838 0.000000 -0.004961 6.52419 11.87398 9.30242 -0.008621 0.000715 -0.008115 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21.94921 0.003102 0.000000 0.005512 5.82982 0.00000 9.61949 -0.001431 0.000000 0.000217 4.38349 0.00000 10.18524 -0.008332 0.000000 -0.009164 1.76417 2.26407 3.97464 -0.005509 -0.002506 -0.016849 1.76417 13.79153 3.97464 -0.005509 0.002506 -0.016849 0.42353 2.40013 3.10717 -0.014778 0.000732 -0.005559 0.42353 13.65547 3.10717 -0.014778 -0.000732 -0.005559 4.42906 5.60056 0.66856 0.003150 0.004967 0.002556 4.42906 10.45504 0.66856 0.003150 -0.004967 0.002556 5.25560 6.68002 1.32113 -0.002197 0.002370 -0.004169 5.25560 9.37558 1.32113 -0.002197 -0.002370 -0.004169 1.72274 1.47754 22.93210 0.004002 0.006596 0.000312 1.72274 14.57806 22.93210 0.004002 -0.006596 0.000312 3.25222 1.88492 0.09519 0.001887 -0.000165 -0.004477 3.25222 14.17068 0.09519 0.001887 0.000165 -0.004477 8.00090 1.86637 4.00947 0.007537 0.000882 -0.001311 8.00090 14.18923 4.00947 0.007537 -0.000882 -0.001311 7.73198 3.06653 3.04952 0.002001 -0.000338 -0.000425 7.73198 12.98907 3.04952 0.002001 0.000338 -0.000425 5.48071 0.00000 5.14556 0.007665 0.000000 -0.004190 4.12104 0.00000 5.94220 -0.002927 0.000000 0.003935 ----------------------------------------------------------------------------------- total drift: 0.047977 -0.000000 0.008544 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6329466488 eV energy without entropy= -677.6329466488 energy(sigma->0) = -677.63294665 d Force = 0.4497530E-03[ 0.302E-03, 0.598E-03] d Energy = 0.4752225E-03-0.255E-04 d Force = 0.2844889E+01[ 0.285E+01, 0.284E+01] d Ewald = 0.2844889E+01 0.866E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000475 1 .order -0.000450 -0.000598 -0.000302 (g-gl).g = 0.233E-02 g.g = 0.186E-02 gl.gl = 0.273E-02 g(Force) = 0.186E-02 g(Stress)= 0.000E+00 ortho =-0.444E-04 gamma = 0.85127 trial = 0.32792 opt step = 0.66231 (harmonic = 0.66231) maximal distance =0.00293686 next E = -677.633075 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2271607E-03 (-0.1450681E-01) number of electron 559.9999994 magnetization augmentation part 34.7513349 magnetization free energy = -0.668552284135E+03 energy without entropy= -0.668552284135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2934554E-03 (-0.3553142E-03) number of electron 559.9999994 magnetization augmentation part 34.7507569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8998 0.8998 free energy = -0.668552577590E+03 energy without entropy= -0.668552577590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1874351E-04 (-0.1033878E-04) number of electron 559.9999994 magnetization augmentation part 34.7508427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3610 1.0592 1.6629 free energy = -0.668552558847E+03 energy without entropy= -0.668552558847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4272115E-05 (-0.7064805E-05) number of electron 559.9999994 magnetization augmentation part 34.7508427 magnetization free energy = -0.668552554574E+03 energy without entropy= -0.668552554574E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8645 2 -38.4128 3 -38.8207 4 -38.8207 5 -37.9242 6 -39.4080 7 -38.5997 8 -38.5997 9 -43.1912 10 -43.1912 11 -43.6253 12 -43.6253 13 -43.8082 14 -43.8789 15 -43.3510 16 -43.3510 17 -98.1139 18 -98.1139 19 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0.012000 0.014461 0.000328 1.72259 14.57820 22.93221 0.012000 -0.014461 0.000328 3.25262 1.88486 0.09495 -0.007745 0.003289 -0.005159 3.25262 14.17074 0.09495 -0.007745 -0.003289 -0.005159 8.00132 1.86637 4.00915 0.007281 0.001948 -0.001356 8.00132 14.18923 4.00915 0.007281 -0.001948 -0.001356 7.73212 3.06644 3.04928 -0.000672 0.001386 -0.003340 7.73212 12.98916 3.04928 -0.000672 -0.001386 -0.003340 5.48100 0.00000 5.14556 0.009001 0.000000 -0.009044 4.12118 0.00000 5.94200 -0.001605 0.000000 0.003952 ----------------------------------------------------------------------------------- total drift: 0.053528 -0.000000 0.007371 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6331776114 eV energy without entropy= -677.6331776114 energy(sigma->0) = -677.63317761 d Force = 0.1774451E-03[ 0.471E-04, 0.308E-03] d Energy = 0.2309626E-03-0.535E-04 d Force = 0.2903117E+01[ 0.290E+01, 0.290E+01] d Ewald = 0.2903117E+01-0.149E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4095104E-03 (-0.1577338E-01) number of electron 559.9999995 magnetization augmentation part 34.7491580 magnetization free energy = -0.668552968357E+03 energy without entropy= -0.668552968357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3385314E-03 (-0.4219786E-03) number of electron 559.9999995 magnetization augmentation part 34.7503779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0590 1.0590 free energy = -0.668553306888E+03 energy without entropy= -0.668553306888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3521510E-04 (-0.1438434E-04) number of electron 559.9999995 magnetization augmentation part 34.7496421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 1.0152 1.9244 free energy = -0.668553271673E+03 energy without entropy= -0.668553271673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1034845E-05 (-0.8632500E-05) number of electron 559.9999995 magnetization augmentation part 34.7496421 magnetization free energy = -0.668553272708E+03 energy without entropy= -0.668553272708E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8656 2 -38.4120 3 -38.8202 4 -38.8202 5 -37.9238 6 -39.4087 7 -38.5990 8 -38.5990 9 -43.1912 10 -43.1912 11 -43.6251 12 -43.6251 13 -43.8060 14 -43.8805 15 -43.3496 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22.93231 0.005850 0.002603 0.000086 1.72270 14.57804 22.93231 0.005850 -0.002603 0.000086 3.25282 1.88486 0.09464 -0.004820 -0.000326 -0.004105 3.25282 14.17074 0.09464 -0.004820 0.000326 -0.004105 8.00182 1.86642 4.00884 0.003838 -0.005054 0.000861 8.00182 14.18918 4.00884 0.003838 0.005054 0.000861 7.73223 3.06638 3.04901 0.000266 0.000139 -0.000644 7.73223 12.98922 3.04901 0.000266 -0.000139 -0.000644 5.48141 0.00000 5.14539 0.004952 0.000000 -0.003201 4.12128 0.00000 5.94191 0.001141 0.000000 0.003210 ----------------------------------------------------------------------------------- total drift: 0.055172 0.000000 -0.000019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6337546763 eV energy without entropy= -677.6337546763 energy(sigma->0) = -677.63375468 d Force = 0.5169026E-03[ 0.202E-03, 0.832E-03] d Energy = 0.5770649E-03-0.602E-04 d Force = 0.6044570E+01[ 0.604E+01, 0.605E+01] d Ewald = 0.6044571E+01-0.144E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000577 1 .order -0.000517 -0.000832 -0.000202 (g-gl).g = 0.137E-02 g.g = 0.200E-02 gl.gl = 0.186E-02 g(Force) = 0.200E-02 g(Stress)= 0.000E+00 ortho = 0.141E-03 gamma = 0.73671 trial = 0.39480 opt step = 0.46994 (harmonic = 0.52116) maximal distance =0.00179942 next E = -677.633774 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5870985E-04 (-0.5886343E-03) number of electron 559.9999995 magnetization augmentation part 34.7490977 magnetization free energy = -0.668553330383E+03 energy without entropy= -0.668553330383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1435592E-04 (-0.1760462E-04) number of electron 559.9999995 magnetization augmentation part 34.7494294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0528 1.0528 free energy = -0.668553344739E+03 energy without entropy= -0.668553344739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.1143802E-05 (-0.4810806E-06) number of electron 559.9999995 magnetization augmentation part 34.7494294 magnetization free energy = -0.668553343595E+03 energy without entropy= -0.668553343595E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8659 2 -38.4120 3 -38.8200 4 -38.8200 5 -37.9238 6 -39.4088 7 -38.5989 8 -38.5989 9 -43.1912 10 -43.1912 11 -43.6252 12 -43.6252 13 -43.8057 14 -43.8809 15 -43.3494 16 -43.3494 17 -98.1132 18 -98.1132 19 -97.8115 20 -97.8115 21 -99.0787 22 -99.0787 23 -98.7099 24 -98.7099 25 -97.1378 26 -96.8586 27 -96.6821 28 -96.6821 29 -98.1073 30 -97.4723 31 -96.4688 32 -96.4688 33 -77.8513 34 -77.8513 35 -77.7123 36 -77.7123 37 -77.7606 38 -77.7606 39 -77.5121 40 -77.5121 41 -77.3065 42 -77.3065 43 -77.2945 44 -77.2945 45 -77.9483 46 -77.9483 47 -77.3630 48 -77.3630 49 -78.9583 50 -79.8263 51 -78.7286 52 -78.7286 53 -77.0075 54 -77.0075 55 -78.6039 56 -78.6039 57 -78.7200 58 -78.7200 59 -78.9970 60 -78.5290 61 -78.5290 62 -78.4819 63 -78.4819 64 -78.6082 65 -78.6082 66 -78.8208 67 -78.8208 68 -78.6509 69 -78.6509 70 -78.1110 71 -78.1110 72 -78.7529 73 -78.7529 74 -78.1108 75 -78.1108 76 -79.9418 77 -76.7927 78 -79.2326 79 -79.2326 80 -77.6944 81 -77.6944 82 -79.4242 83 -79.4242 84 -79.4858 85 -79.4858 86 -78.5487 87 -42.8839 88 -41.8341 89 -42.4753 90 -43.8782 91 -41.5990 92 -41.5990 93 -42.1285 94 -42.1285 95 -40.8340 96 -40.8340 97 -40.8865 98 -40.8865 99 -41.8691 100 -41.8691 101 -41.5646 102 -41.5646 103 -42.1424 104 -42.1424 105 -41.4752 106 -41.4752 107 -42.0729 108 -42.6077 109 -42.5010 110 -44.0128 111 -40.8876 112 -40.7191 113 -41.9216 114 -41.9216 115 -42.6897 116 -42.6897 117 -41.6207 118 -41.6207 119 -41.4525 120 -41.4525 121 -42.4454 122 -42.4454 123 -42.9906 124 -42.9906 125 -42.8562 126 -42.8562 127 -42.4010 128 -42.4010 129 -42.4170 130 -42.3488 E-fermi : -3.1946 XC(G=0): -4.2237 alpha+bet : -3.3226 Fermi energy: -3.1946495672 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1334 2.00000 2 -31.5883 2.00000 3 -31.5462 2.00000 4 -31.5455 2.00000 5 -31.3535 2.00000 6 -31.3534 2.00000 7 -31.1354 2.00000 8 -30.6514 2.00000 9 -27.5471 2.00000 10 -27.5376 2.00000 11 -27.0620 2.00000 12 -27.0552 2.00000 13 -26.5012 2.00000 14 -26.5010 2.00000 15 -26.1742 2.00000 16 -26.1736 2.00000 17 -24.4653 2.00000 18 -24.3781 2.00000 19 -24.1409 2.00000 20 -24.1368 2.00000 21 -24.0619 2.00000 22 -24.0484 2.00000 23 -23.7316 2.00000 24 -23.7309 2.00000 25 -23.6546 2.00000 26 -23.5884 2.00000 27 -23.5166 2.00000 28 -23.4993 2.00000 29 -23.4215 2.00000 30 -23.3721 2.00000 31 -23.2974 2.00000 32 -23.2899 2.00000 33 -23.2601 2.00000 34 -23.2458 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0.583E+00 -.108E-03 0.898E-13 0.288E-04 ----------------------------------------------------------------------------------------------- -.134E+02 -.130E-10 0.578E+02 -.597E-12 -.414E-13 -.235E-11 0.134E+02 0.000E+00 -.578E+02 -.491E-02 0.964E-11 0.437E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14679 8.02780 3.76472 0.001540 0.000000 0.005334 4.54135 8.02780 6.52586 -0.001418 0.000000 0.005191 5.45496 13.32818 6.31808 0.006561 -0.002050 -0.007317 5.45496 2.72742 6.31808 0.006561 0.002050 -0.007317 1.43355 0.00000 8.12890 0.002942 0.000000 -0.001111 3.03530 0.00000 3.26683 -0.003692 0.000000 -0.000567 3.13839 4.77116 4.46521 0.006699 -0.000692 0.007114 3.13839 11.28444 4.46521 0.006699 0.000692 0.007114 8.88702 11.91576 5.25854 -0.001118 0.004334 -0.000710 8.88702 4.13984 5.25854 -0.001118 -0.004334 -0.000710 2.02590 3.48725 1.45556 0.003187 0.004216 -0.003653 2.02590 12.56835 1.45556 0.003187 -0.004216 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0.001386 8.00192 14.18918 4.00879 0.003213 0.006351 0.001386 7.73225 3.06637 3.04896 0.000507 -0.000111 -0.000020 7.73225 12.98923 3.04896 0.000507 0.000111 -0.000020 5.48149 0.00000 5.14536 0.004205 0.000000 -0.002047 4.12130 0.00000 5.94189 0.001572 0.000000 0.003110 ----------------------------------------------------------------------------------- total drift: 0.052683 -0.000000 -0.011169 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6337986702 eV energy without entropy= -677.6337986702 energy(sigma->0) = -677.63379867 d Force = 0.3599423E-04[ 0.336E-04, 0.384E-04] d Energy = 0.4399395E-04-0.800E-05 d Force = 0.1150310E+01[ 0.115E+01, 0.115E+01] d Ewald = 0.1150311E+01-0.104E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3305908E-04 (-0.2256369E-02) number of electron 559.9999996 magnetization augmentation part 34.7484861 magnetization free energy = -0.668553377798E+03 energy without entropy= -0.668553377798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4535220E-04 (-0.5876908E-04) number of electron 559.9999996 magnetization augmentation part 34.7490227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1056 1.1056 free energy = -0.668553423150E+03 energy without entropy= -0.668553423150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3940811E-05 (-0.1995576E-05) number of electron 559.9999996 magnetization augmentation part 34.7490227 magnetization free energy = -0.668553419210E+03 energy without entropy= -0.668553419210E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.009673 0.004134 5.25685 6.68041 1.32096 0.005202 0.004699 0.005665 5.25685 9.37519 1.32096 0.005202 -0.004699 0.005665 1.72275 1.47764 22.93237 0.002305 -0.004589 -0.000148 1.72275 14.57796 22.93237 0.002305 0.004589 -0.000148 3.25293 1.88486 0.09446 -0.003130 -0.002506 -0.003509 3.25293 14.17074 0.09446 -0.003130 0.002506 -0.003509 8.00211 1.86644 4.00867 0.001936 -0.008985 0.002194 8.00211 14.18916 4.00867 0.001936 0.008985 0.002194 7.73229 3.06635 3.04885 0.000852 -0.000573 0.000966 7.73229 12.98925 3.04885 0.000852 0.000573 0.000966 5.48165 0.00000 5.14530 0.002648 0.000000 0.000108 4.12133 0.00000 5.94185 0.002609 0.000000 0.002761 ----------------------------------------------------------------------------------- total drift: 0.053589 -0.000000 -0.005749 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6338204596 eV energy without entropy= -677.6338204596 energy(sigma->0) = -677.63382046 d Force = 0.2192680E-04[-0.233E-04, 0.672E-04] d Energy = 0.2178939E-04 0.137E-06 d Force = 0.2300458E+01[ 0.230E+01, 0.230E+01] d Ewald = 0.2300458E+01 0.953E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3835422E-03 (-0.1436678E-01) number of electron 559.9999997 magnetization augmentation part 34.7476551 magnetization free energy = -0.668553806693E+03 energy without entropy= -0.668553806693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3045737E-03 (-0.3633664E-03) number of electron 559.9999997 magnetization augmentation part 34.7485835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0047 1.0047 free energy = -0.668554111266E+03 energy without entropy= -0.668554111266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2313279E-04 (-0.1086812E-04) number of electron 559.9999997 magnetization augmentation part 34.7480493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5068 1.0137 1.9999 free energy = -0.668554088133E+03 energy without entropy= -0.668554088133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3550158E-06 (-0.8056529E-05) number of electron 559.9999997 magnetization augmentation part 34.7480493 magnetization free energy = -0.668554087778E+03 energy without entropy= -0.668554087778E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8664 2 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-0.000202 0.005496 0.003306 5.25739 6.68066 1.32100 0.003689 0.004272 0.003595 5.25739 9.37494 1.32100 0.003689 -0.004272 0.003595 1.72289 1.47771 22.93247 -0.000760 -0.010623 -0.000522 1.72289 14.57789 22.93247 -0.000760 0.010623 -0.000522 3.25307 1.88482 0.09411 0.003642 -0.006253 -0.001581 3.25307 14.17078 0.09411 0.003642 0.006253 -0.001581 8.00262 1.86632 4.00842 0.002429 -0.004829 0.001222 8.00262 14.18928 4.00842 0.002429 0.004829 0.001222 7.73241 3.06629 3.04861 0.001707 -0.001148 0.003049 7.73241 12.98931 3.04861 0.001707 0.001148 0.003049 5.48209 0.00000 5.14514 -0.000162 0.000000 0.000977 4.12147 0.00000 5.94181 0.004801 0.000000 0.001080 ----------------------------------------------------------------------------------- total drift: 0.054893 -0.000000 0.003653 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6341746105 eV energy without entropy= -677.6341746105 energy(sigma->0) = -677.63417461 d Force = 0.3067914E-03[ 0.992E-04, 0.514E-03] d Energy = 0.3541509E-03-0.474E-04 d Force = 0.6409264E+01[ 0.641E+01, 0.641E+01] d Ewald = 0.6409263E+01 0.444E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000354 1 .order -0.000307 -0.000514 -0.000099 (g-gl).g = 0.205E-02 g.g = 0.156E-02 gl.gl = 0.200E-02 g(Force) = 0.156E-02 g(Stress)= 0.000E+00 ortho =-0.155E-03 gamma = 1.02344 trial = 0.36608 opt step = 0.41534 (harmonic = 0.45360) maximal distance =0.00181927 next E = -677.634181 (d E = -0.00036) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5546404E-04 (-0.2743129E-03) number of electron 559.9999997 magnetization augmentation part 34.7476155 magnetization free energy = -0.668554143597E+03 energy without entropy= -0.668554143597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6659051E-05 (-0.8811331E-05) number of electron 559.9999997 magnetization augmentation part 34.7476155 magnetization free energy = -0.668554150257E+03 energy without entropy= -0.668554150257E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8665 2 -38.4139 3 -38.8193 4 -38.8193 5 -37.9217 6 -39.4103 7 -38.5984 8 -38.5984 9 -43.1910 10 -43.1910 11 -43.6254 12 -43.6254 13 -43.8039 14 -43.8825 15 -43.3465 16 -43.3465 17 -98.1121 18 -98.1121 19 -97.8175 20 -97.8175 21 -99.0796 22 -99.0796 23 -98.7091 24 -98.7091 25 -97.1372 26 -96.8591 27 -96.6817 28 -96.6817 29 -98.1075 30 -97.4739 31 -96.4692 32 -96.4692 33 -77.8515 34 -77.8515 35 -77.7132 36 -77.7132 37 -77.7599 38 -77.7599 39 -77.5078 40 -77.5078 41 -77.3126 42 -77.3126 43 -77.3011 44 -77.3011 45 -77.9479 46 -77.9479 47 -77.3683 48 -77.3683 49 -78.9563 50 -79.8252 51 -78.7285 52 -78.7285 53 -77.0074 54 -77.0074 55 -78.6037 56 -78.6037 57 -78.7193 58 -78.7193 59 -78.9982 60 -78.5275 61 -78.5275 62 -78.4837 63 -78.4837 64 -78.6074 65 -78.6074 66 -78.8221 67 -78.8221 68 -78.6541 69 -78.6541 70 -78.1107 71 -78.1107 72 -78.7524 73 -78.7524 74 -78.1076 75 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----------------------------------------------------------------------------------- 8.14704 8.02780 3.76514 0.002772 0.000000 0.006551 4.54127 8.02780 6.52781 -0.002597 0.000000 0.004928 5.45568 13.32786 6.31699 0.006919 -0.001236 -0.007234 5.45568 2.72774 6.31699 0.006919 0.001236 -0.007234 1.43297 0.00000 8.12799 0.001350 0.000000 -0.001514 3.03499 0.00000 3.26680 -0.002830 0.000000 -0.000631 3.13928 4.77172 4.46531 0.003354 -0.003000 0.003169 3.13928 11.28388 4.46531 0.003354 0.003000 0.003169 8.88727 11.91553 5.25807 -0.002195 0.004548 0.001672 8.88727 4.14007 5.25807 -0.002195 -0.004548 0.001672 2.02622 3.48749 1.45568 0.005652 0.001512 -0.007480 2.02622 12.56811 1.45568 0.005652 -0.001512 -0.007480 1.33669 8.02780 1.32789 0.019767 0.000000 -0.011547 6.05194 0.00000 1.40256 -0.001674 0.000000 -0.001093 6.52368 11.87441 9.30255 0.001936 0.003091 -0.002653 6.52368 4.18119 9.30255 0.001936 -0.003091 -0.002653 8.43939 13.17815 8.11514 0.006236 0.003971 0.007336 8.43939 2.87745 8.11514 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----------------------------------------------------------------------------------- total drift: 0.049696 -0.000000 -0.005577 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6341947458 eV energy without entropy= -677.6341947458 energy(sigma->0) = -677.63419475 d Force = 0.1518321E-04[ 0.170E-04, 0.134E-04] d Energy = 0.2013530E-04-0.495E-05 d Force = 0.8624923E+00[ 0.862E+00, 0.862E+00] d Ewald = 0.8624923E+00-0.131E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9430947E-04 (-0.1037477E-02) number of electron 559.9999997 magnetization augmentation part 34.7475001 magnetization free energy = -0.668554237907E+03 energy without entropy= -0.668554237907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1997987E-04 (-0.2479034E-04) number of electron 559.9999997 magnetization augmentation part 34.7476773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1121 1.1121 free energy = -0.668554257887E+03 energy without entropy= -0.668554257887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.1915992E-05 (-0.6982890E-06) number of electron 559.9999997 magnetization augmentation part 34.7476773 magnetization free energy = -0.668554255971E+03 energy without entropy= -0.668554255971E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8666 2 -38.4147 3 -38.8193 4 -38.8193 5 -37.9210 6 -39.4107 7 -38.5984 8 -38.5984 9 -43.1910 10 -43.1910 11 -43.6255 12 -43.6255 13 -43.8037 14 -43.8827 15 -43.3460 16 -43.3460 17 -98.1120 18 -98.1120 19 -97.8192 20 -97.8192 21 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6.25458 9.90529 0.000399 -0.004937 0.005176 0.92225 10.00738 5.99610 0.000703 -0.006093 0.003608 0.92225 6.04822 5.99610 0.000703 0.006093 0.003608 1.33219 11.19571 6.97981 -0.000780 -0.000962 -0.002637 1.33219 4.85989 6.97981 -0.000780 0.000962 -0.002637 2.44879 8.02780 3.66616 0.002133 0.000000 0.002573 3.70128 8.02780 2.65068 0.002623 0.000000 -0.001567 8.31945 0.00000 0.06293 -0.018372 0.000000 -0.000701 7.15517 0.00000 21.94949 0.002032 0.000000 0.011723 5.83040 0.00000 9.61974 -0.003534 0.000000 0.006804 4.38337 0.00000 10.18334 -0.005225 0.000000 -0.004944 1.76394 2.26377 3.97388 0.002376 -0.001011 0.018180 1.76394 13.79183 3.97388 0.002376 0.001011 0.018180 0.42355 2.40031 3.10527 0.004765 0.001528 0.001936 0.42355 13.65529 3.10527 0.004765 -0.001528 0.001936 4.43067 5.60104 0.66994 0.000250 -0.003989 0.003110 4.43067 10.45456 0.66994 0.000250 0.003989 0.003110 5.25760 6.68076 1.32101 0.003149 0.004126 0.002831 5.25760 9.37484 1.32101 0.003149 -0.004126 0.002831 1.72295 1.47774 22.93251 -0.001900 -0.013151 -0.000593 1.72295 14.57786 22.93251 -0.001900 0.013151 -0.000593 3.25312 1.88480 0.09396 0.006292 -0.007766 -0.000764 3.25312 14.17080 0.09396 0.006292 0.007766 -0.000764 8.00283 1.86627 4.00832 0.002642 -0.003287 0.000974 8.00283 14.18933 4.00832 0.002642 0.003287 0.000974 7.73246 3.06627 3.04852 0.002234 -0.001327 0.004070 7.73246 12.98933 3.04852 0.002234 0.001327 0.004070 5.48227 0.00000 5.14508 -0.001498 0.000000 0.001534 4.12153 0.00000 5.94179 0.005467 0.000000 0.000455 ----------------------------------------------------------------------------------- total drift: 0.051558 0.000000 -0.003031 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6342157462 eV energy without entropy= -677.6342157462 energy(sigma->0) = -677.63421575 d Force = 0.2249107E-04[ 0.110E-04, 0.340E-04] d Energy = 0.2100044E-04 0.149E-05 d Force = 0.1724997E+01[ 0.173E+01, 0.172E+01] d Ewald = 0.1724997E+01-0.164E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6324830E-03 (-0.1221192E-01) number of electron 559.9999997 magnetization augmentation part 34.7489640 magnetization free energy = -0.668554890370E+03 energy without entropy= -0.668554890370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2540543E-03 (-0.3042666E-03) number of electron 559.9999997 magnetization augmentation part 34.7482775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9293 0.9293 free energy = -0.668555144424E+03 energy without entropy= -0.668555144424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1824067E-04 (-0.8431380E-05) number of electron 559.9999997 magnetization augmentation part 34.7485317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4418 1.0348 1.8489 free energy = -0.668555126183E+03 energy without entropy= -0.668555126183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2829343E-05 (-0.6066457E-05) number of electron 559.9999997 magnetization augmentation part 34.7485317 magnetization free energy = -0.668555123354E+03 energy without entropy= -0.668555123354E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8664 2 -38.4170 3 -38.8204 4 -38.8204 5 -37.9211 6 -39.4117 7 -38.5996 8 -38.5996 9 -43.1915 10 -43.1915 11 -43.6248 12 -43.6248 13 -43.8039 14 -43.8811 15 -43.3446 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0.231E+01 0.563E+01 -.116E-03 0.122E-03 -.540E-04 -.389E+02 -.198E-12 0.472E+02 0.423E+02 0.221E-12 -.545E+02 -.340E+01 0.000E+00 0.723E+01 -.207E-03 -.218E-12 0.130E-03 0.734E+02 -.595E-12 -.385E+02 -.816E+02 0.294E-12 0.380E+02 0.810E+01 0.000E+00 0.578E+00 -.346E-03 -.157E-12 -.103E-04 ----------------------------------------------------------------------------------------------- -.134E+02 -.348E-10 0.579E+02 -.114E-12 -.691E-19 -.979E-11 0.135E+02 0.000E+00 -.579E+02 0.125E-02 0.124E-10 -.145E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14727 8.02780 3.76558 0.004412 0.000000 0.006727 4.54115 8.02780 6.52922 -0.003308 0.000000 0.004953 5.45632 13.32761 6.31609 0.007241 -0.001170 -0.006568 5.45632 2.72799 6.31609 0.007241 0.001170 -0.006568 1.43263 0.00000 8.12736 0.000821 0.000000 -0.000080 3.03472 0.00000 3.26677 -0.002605 0.000000 -0.002574 3.13995 4.77203 4.46547 0.000848 -0.003002 0.001197 3.13995 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0.004589 -0.001850 -0.000820 1.72302 14.57806 22.93257 0.004589 0.001850 -0.000820 3.25335 1.88463 0.09368 -0.000037 -0.003018 -0.001259 3.25335 14.17097 0.09368 -0.000037 0.003018 -0.001259 8.00327 1.86612 4.00815 0.003454 0.002157 -0.000969 8.00327 14.18948 4.00815 0.003454 -0.002157 -0.000969 7.73259 3.06619 3.04841 -0.000911 -0.000026 0.000350 7.73259 12.98941 3.04841 -0.000911 0.000026 0.000350 5.48258 0.00000 5.14499 -0.000838 0.000000 -0.005046 4.12173 0.00000 5.94177 0.004507 0.000000 -0.001336 ----------------------------------------------------------------------------------- total drift: 0.058735 -0.000000 0.018083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6347333499 eV energy without entropy= -677.6347333499 energy(sigma->0) = -677.63473335 d Force = 0.4851865E-03[ 0.295E-03, 0.675E-03] d Energy = 0.5176037E-03-0.324E-04 d Force = 0.3735329E+01[ 0.374E+01, 0.374E+01] d Ewald = 0.3735328E+01 0.487E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000518 1 .order -0.000485 -0.000675 -0.000295 (g-gl).g = 0.110E-02 g.g = 0.163E-02 gl.gl = 0.156E-02 g(Force) = 0.163E-02 g(Stress)= 0.000E+00 ortho = 0.111E-03 gamma = 0.70080 trial = 0.39564 opt step = 0.70256 (harmonic = 0.70256) maximal distance =0.00239908 next E = -677.634815 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2940159E-03 (-0.7410399E-02) number of electron 559.9999997 magnetization augmentation part 34.7498582 magnetization free energy = -0.668555420199E+03 energy without entropy= -0.668555420199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1566419E-03 (-0.1910640E-03) number of electron 559.9999997 magnetization augmentation part 34.7492139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9391 0.9391 free energy = -0.668555576841E+03 energy without entropy= -0.668555576841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1154828E-04 (-0.5346988E-05) number of electron 559.9999997 magnetization augmentation part 34.7494106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4519 1.0142 1.8896 free energy = -0.668555565293E+03 energy without entropy= -0.668555565293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9058931E-06 (-0.4157905E-05) number of electron 559.9999997 magnetization augmentation part 34.7494106 magnetization free energy = -0.668555564387E+03 energy without entropy= -0.668555564387E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8662 2 -38.4187 3 -38.8215 4 -38.8215 5 -37.9221 6 -39.4125 7 -38.6008 8 -38.6008 9 -43.1918 10 -43.1918 11 -43.6240 12 -43.6240 13 -43.8039 14 -43.8795 15 -43.3435 16 -43.3435 17 -98.1127 18 -98.1127 19 -97.8170 20 -97.8170 21 -99.0758 22 -99.0758 23 -98.7100 24 -98.7100 25 -97.1369 26 -96.8607 27 -96.6880 28 -96.6880 29 -98.1082 30 -97.4736 31 -96.4706 32 -96.4706 33 -77.8422 34 -77.8422 35 -77.7141 36 -77.7141 37 -77.7583 38 -77.7583 39 -77.5107 40 -77.5107 41 -77.3157 42 -77.3157 43 -77.3039 44 -77.3039 45 -77.9480 46 -77.9480 47 -77.3762 48 -77.3762 49 -78.9568 50 -79.8262 51 -78.7301 52 -78.7301 53 -77.0082 54 -77.0082 55 -78.6021 56 -78.6021 57 -78.7212 58 -78.7212 59 -78.9997 60 -78.5288 61 -78.5288 62 -78.4831 63 -78.4831 64 -78.6028 65 -78.6028 66 -78.8187 67 -78.8187 68 -78.6486 69 -78.6486 70 -78.1112 71 -78.1112 72 -78.7494 73 -78.7494 74 -78.1142 75 -78.1142 76 -79.9399 77 -76.7930 78 -79.2311 79 -79.2311 80 -77.6928 81 -77.6928 82 -79.4205 83 -79.4205 84 -79.4862 85 -79.4862 86 -78.5505 87 -42.8835 88 -41.8307 89 -42.4710 90 -43.8813 91 -41.6015 92 -41.6015 93 -42.1257 94 -42.1257 95 -40.8366 96 -40.8366 97 -40.8931 98 -40.8931 99 -41.8712 100 -41.8712 101 -41.5615 102 -41.5615 103 -42.1531 104 -42.1531 105 -41.4723 106 -41.4723 107 -42.0762 108 -42.6149 109 -42.4983 110 -44.0075 111 -40.8895 112 -40.7231 113 -41.9078 114 -41.9078 115 -42.7049 116 -42.7049 117 -41.6131 118 -41.6131 119 -41.4489 120 -41.4489 121 -42.4407 122 -42.4407 123 -42.9866 124 -42.9866 125 -42.8549 126 -42.8549 127 -42.4033 128 -42.4033 129 -42.4198 130 -42.3525 E-fermi : -3.1975 XC(G=0): -4.2315 alpha+bet : -3.3226 Fermi energy: -3.1974828353 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.0600 2.00000 53 -22.0599 2.00000 54 -22.0286 2.00000 55 -22.0280 2.00000 56 -21.9930 2.00000 57 -21.9922 2.00000 58 -21.9410 2.00000 59 -21.9346 2.00000 60 -21.6853 2.00000 61 -21.6765 2.00000 62 -21.4685 2.00000 63 -17.7535 2.00000 64 -17.1355 2.00000 65 -16.7617 2.00000 66 -16.4900 2.00000 67 -16.4411 2.00000 68 -16.3692 2.00000 69 -16.2618 2.00000 70 -16.0977 2.00000 71 -15.6745 2.00000 72 -15.6113 2.00000 73 -15.5912 2.00000 74 -15.1207 2.00000 75 -15.1163 2.00000 76 -15.1048 2.00000 77 -15.0932 2.00000 78 -15.0829 2.00000 79 -15.0806 2.00000 80 -15.0595 2.00000 81 -15.0381 2.00000 82 -15.0268 2.00000 83 -14.9505 2.00000 84 -14.9494 2.00000 85 -14.8813 2.00000 86 -14.8781 2.00000 87 -14.7855 2.00000 88 -14.7839 2.00000 89 -14.6540 2.00000 90 -14.6385 2.00000 91 -14.6285 2.00000 92 -14.2092 2.00000 93 -14.1638 2.00000 94 -14.1534 2.00000 95 -13.2747 2.00000 96 -13.0623 2.00000 97 -12.9970 2.00000 98 -12.8012 2.00000 99 -12.4272 2.00000 100 -12.3810 2.00000 101 -12.2225 2.00000 102 -12.2053 2.00000 103 -12.0813 2.00000 104 -12.0463 2.00000 105 -11.8588 2.00000 106 -11.7448 2.00000 107 -11.6927 2.00000 108 -11.6571 2.00000 109 -11.6128 2.00000 110 -11.5959 2.00000 111 -11.5708 2.00000 112 -11.4171 2.00000 113 -11.2231 2.00000 114 -11.1796 2.00000 115 -11.1183 2.00000 116 -11.0797 2.00000 117 -11.0455 2.00000 118 -10.9960 2.00000 119 -10.9936 2.00000 120 -10.9361 2.00000 121 -10.8217 2.00000 122 -10.7390 2.00000 123 -10.5686 2.00000 124 -10.5594 2.00000 125 -10.4564 2.00000 126 -10.4104 2.00000 127 -10.2905 2.00000 128 -10.2061 2.00000 129 -10.0463 2.00000 130 -10.0373 2.00000 131 -9.9589 2.00000 132 -9.9284 2.00000 133 -9.8842 2.00000 134 -9.8633 2.00000 135 -9.8210 2.00000 136 -9.7883 2.00000 137 -9.7796 2.00000 138 -9.7306 2.00000 139 -9.7229 2.00000 140 -9.7093 2.00000 141 -9.6846 2.00000 142 -9.5651 2.00000 143 -9.5319 2.00000 144 -9.4225 2.00000 145 -9.4124 2.00000 146 -9.3276 2.00000 147 -9.1893 2.00000 148 -9.1803 2.00000 149 -9.1040 2.00000 150 -9.0806 2.00000 151 -9.0619 2.00000 152 -9.0165 2.00000 153 -8.9598 2.00000 154 -8.8807 2.00000 155 -8.8511 2.00000 156 -8.8436 2.00000 157 -8.8293 2.00000 158 -8.7084 2.00000 159 -8.6596 2.00000 160 -8.4848 2.00000 161 -8.4454 2.00000 162 -8.4026 2.00000 163 -8.1504 2.00000 164 -8.0230 2.00000 165 -7.9855 2.00000 166 -7.7197 2.00000 167 -7.6006 2.00000 168 -7.5997 2.00000 169 -7.5315 2.00000 170 -7.4693 2.00000 171 -7.4385 2.00000 172 -7.3538 2.00000 173 -7.2748 2.00000 174 -7.2439 2.00000 175 -7.2020 2.00000 176 -7.1895 2.00000 177 -7.1391 2.00000 178 -7.1022 2.00000 179 -7.0977 2.00000 180 -7.0781 2.00000 181 -7.0365 2.00000 182 -6.9841 2.00000 183 -6.9778 2.00000 184 -6.8880 2.00000 185 -6.8214 2.00000 186 -6.7624 2.00000 187 -6.7585 2.00000 188 -6.7410 2.00000 189 -6.7291 2.00000 190 -6.6555 2.00000 191 -6.6344 2.00000 192 -6.5642 2.00000 193 -6.4922 2.00000 194 -6.4918 2.00000 195 -6.4814 2.00000 196 -6.4636 2.00000 197 -6.4445 2.00000 198 -6.4056 2.00000 199 -6.3856 2.00000 200 -6.3727 2.00000 201 -6.2944 2.00000 202 -6.2882 2.00000 203 -6.2875 2.00000 204 -6.2720 2.00000 205 -6.2165 2.00000 206 -6.1793 2.00000 207 -6.1110 2.00000 208 -6.0637 2.00000 209 -6.0612 2.00000 210 -6.0566 2.00000 211 -6.0137 2.00000 212 -5.9900 2.00000 213 -5.9561 2.00000 214 -5.9487 2.00000 215 -5.8471 2.00000 216 -5.8124 2.00000 217 -5.7905 2.00000 218 -5.7460 2.00000 219 -5.7355 2.00000 220 -5.6845 2.00000 221 -5.6727 2.00000 222 -5.6681 2.00000 223 -5.5984 2.00000 224 -5.5680 2.00000 225 -5.5394 2.00000 226 -5.5034 2.00000 227 -5.4920 2.00000 228 -5.4409 2.00000 229 -5.3613 2.00000 230 -5.3513 2.00000 231 -5.3498 2.00000 232 -5.3343 2.00000 233 -5.2577 2.00000 234 -5.1638 2.00000 235 -5.1583 2.00000 236 -5.1182 2.00000 237 -5.1129 2.00000 238 -5.0689 2.00000 239 -5.0312 2.00000 240 -5.0272 2.00000 241 -5.0264 2.00000 242 -5.0124 2.00000 243 -4.8818 2.00000 244 -4.8727 2.00000 245 -4.8233 2.00000 246 -4.7992 2.00000 247 -4.7461 2.00000 248 -4.7441 2.00000 249 -4.7241 2.00000 250 -4.7142 2.00000 251 -4.6856 2.00000 252 -4.6520 2.00000 253 -4.6207 2.00000 254 -4.5955 2.00000 255 -4.5739 2.00000 256 -4.4642 2.00000 257 -4.4515 2.00000 258 -4.4357 2.00000 259 -4.3597 2.00000 260 -4.3104 2.00000 261 -4.2965 2.00000 262 -4.2609 2.00000 263 -4.2556 2.00000 264 -4.2009 2.00000 265 -4.1825 2.00000 266 -4.1656 2.00000 267 -4.1644 2.00000 268 -4.1234 2.00000 269 -4.1153 2.00000 270 -4.0891 2.00000 271 -4.0888 2.00000 272 -4.0461 2.00000 273 -4.0320 2.00000 274 -4.0060 2.00000 275 -3.8040 2.00000 276 -3.8009 2.00000 277 -3.6691 2.00000 278 -3.6589 2.00000 279 -3.6252 2.00000 280 -3.4670 2.00000 281 0.4491 0.00000 282 0.9863 0.00000 283 1.1498 0.00000 284 1.5373 0.00000 285 1.5696 0.00000 286 1.7729 0.00000 287 1.9537 0.00000 288 2.0756 0.00000 289 2.2397 0.00000 290 2.3901 0.00000 291 2.4022 0.00000 292 2.5783 0.00000 293 2.6838 0.00000 294 2.7714 0.00000 295 2.8493 0.00000 296 2.9606 0.00000 297 3.0131 0.00000 298 3.0736 0.00000 299 3.1254 0.00000 300 3.1386 0.00000 301 3.1407 0.00000 302 3.1692 0.00000 303 3.1831 0.00000 304 3.2639 0.00000 305 3.3153 0.00000 306 3.3379 0.00000 307 3.4033 0.00000 308 3.4394 0.00000 309 3.4415 0.00000 310 3.5170 0.00000 311 3.5492 0.00000 312 3.5569 0.00000 313 3.6103 0.00000 314 3.6414 0.00000 315 3.6665 0.00000 316 3.7191 0.00000 317 3.7200 0.00000 318 3.7397 0.00000 319 3.8041 0.00000 320 3.8080 0.00000 321 3.8785 0.00000 322 3.8876 0.00000 323 3.9281 0.00000 324 3.9400 0.00000 325 3.9799 0.00000 326 4.0434 0.00000 327 4.0538 0.00000 328 4.0812 0.00000 329 4.0953 0.00000 330 4.1058 0.00000 331 4.1364 0.00000 332 4.1463 0.00000 333 4.1848 0.00000 334 4.2113 0.00000 335 4.2852 0.00000 336 4.2864 0.00000 337 4.3066 0.00000 338 4.3117 0.00000 339 4.3209 0.00000 340 4.3314 0.00000 341 4.3712 0.00000 342 4.3932 0.00000 343 4.4403 0.00000 344 4.4608 0.00000 345 4.4733 0.00000 346 4.4853 0.00000 347 4.5335 0.00000 348 4.5970 0.00000 349 4.5973 0.00000 350 4.6248 0.00000 351 4.6514 0.00000 352 4.6550 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1370 2.00000 2 -31.5885 2.00000 3 -31.5477 2.00000 4 -31.5470 2.00000 5 -31.3554 2.00000 6 -31.3554 2.00000 7 -31.1421 2.00000 8 -30.6498 2.00000 9 -27.5434 2.00000 10 -27.5338 2.00000 11 -27.0650 2.00000 12 -27.0582 2.00000 13 -26.5007 2.00000 14 -26.5005 2.00000 15 -26.1771 2.00000 16 -26.1764 2.00000 17 -24.4620 2.00000 18 -24.3788 2.00000 19 -24.1481 2.00000 20 -24.1439 2.00000 21 -24.0515 2.00000 22 -24.0384 2.00000 23 -23.7272 2.00000 24 -23.7259 2.00000 25 -23.6521 2.00000 26 -23.5944 2.00000 27 -23.5150 2.00000 28 -23.4967 2.00000 29 -23.4199 2.00000 30 -23.3719 2.00000 31 -23.2981 2.00000 32 -23.2901 2.00000 33 -23.2615 2.00000 34 -23.2464 2.00000 35 -23.2458 2.00000 36 -23.1601 2.00000 37 -23.0400 2.00000 38 -23.0388 2.00000 39 -23.0347 2.00000 40 -22.9850 2.00000 41 -22.9841 2.00000 42 -22.8612 2.00000 43 -22.8557 2.00000 44 -22.8339 2.00000 45 -22.7646 2.00000 46 -22.5262 2.00000 47 -22.5245 2.00000 48 -22.4205 2.00000 49 -22.3999 2.00000 50 -22.3990 2.00000 51 -22.3514 2.00000 52 -22.0593 2.00000 53 -22.0591 2.00000 54 -22.0287 2.00000 55 -22.0281 2.00000 56 -21.9916 2.00000 57 -21.9907 2.00000 58 -21.9408 2.00000 59 -21.9345 2.00000 60 -21.6864 2.00000 61 -21.6781 2.00000 62 -21.4688 2.00000 63 -17.7536 2.00000 64 -17.1355 2.00000 65 -16.7669 2.00000 66 -16.4823 2.00000 67 -16.4408 2.00000 68 -16.3692 2.00000 69 -16.2622 2.00000 70 -16.0977 2.00000 71 -15.6745 2.00000 72 -15.6112 2.00000 73 -15.5911 2.00000 74 -15.1212 2.00000 75 -15.1153 2.00000 76 -15.1016 2.00000 77 -15.0948 2.00000 78 -15.0860 2.00000 79 -15.0800 2.00000 80 -15.0593 2.00000 81 -15.0432 2.00000 82 -15.0267 2.00000 83 -14.9529 2.00000 84 -14.9444 2.00000 85 -14.8823 2.00000 86 -14.8780 2.00000 87 -14.7866 2.00000 88 -14.7809 2.00000 89 -14.6545 2.00000 90 -14.6385 2.00000 91 -14.6291 2.00000 92 -14.2087 2.00000 93 -14.1638 2.00000 94 -14.1543 2.00000 95 -13.2578 2.00000 96 -13.0347 2.00000 97 -13.0163 2.00000 98 -12.8334 2.00000 99 -12.4284 2.00000 100 -12.3810 2.00000 101 -12.2229 2.00000 102 -12.2019 2.00000 103 -12.0813 2.00000 104 -12.0493 2.00000 105 -11.8670 2.00000 106 -11.7426 2.00000 107 -11.6760 2.00000 108 -11.6450 2.00000 109 -11.6146 2.00000 110 -11.5999 2.00000 111 -11.5721 2.00000 112 -11.4152 2.00000 113 -11.2293 2.00000 114 -11.1788 2.00000 115 -11.1275 2.00000 116 -11.0882 2.00000 117 -11.0346 2.00000 118 -11.0126 2.00000 119 -10.9774 2.00000 120 -10.9431 2.00000 121 -10.7888 2.00000 122 -10.7363 2.00000 123 -10.6214 2.00000 124 -10.5852 2.00000 125 -10.4407 2.00000 126 -10.3564 2.00000 127 -10.2732 2.00000 128 -10.2325 2.00000 129 -10.0466 2.00000 130 -10.0452 2.00000 131 -9.9274 2.00000 132 -9.9245 2.00000 133 -9.8901 2.00000 134 -9.8777 2.00000 135 -9.8281 2.00000 136 -9.8209 2.00000 137 -9.7499 2.00000 138 -9.7267 2.00000 139 -9.7256 2.00000 140 -9.6679 2.00000 141 -9.6085 2.00000 142 -9.6057 2.00000 143 -9.5880 2.00000 144 -9.5558 2.00000 145 -9.5400 2.00000 146 -9.2904 2.00000 147 -9.2037 2.00000 148 -9.1890 2.00000 149 -9.0986 2.00000 150 -9.0444 2.00000 151 -8.9867 2.00000 152 -8.9307 2.00000 153 -8.9177 2.00000 154 -8.8893 2.00000 155 -8.8804 2.00000 156 -8.8233 2.00000 157 -8.8227 2.00000 158 -8.6969 2.00000 159 -8.6459 2.00000 160 -8.4726 2.00000 161 -8.4391 2.00000 162 -8.4034 2.00000 163 -8.1487 2.00000 164 -8.0186 2.00000 165 -7.9858 2.00000 166 -7.7120 2.00000 167 -7.5958 2.00000 168 -7.5883 2.00000 169 -7.5226 2.00000 170 -7.4953 2.00000 171 -7.4767 2.00000 172 -7.3414 2.00000 173 -7.2545 2.00000 174 -7.2490 2.00000 175 -7.1739 2.00000 176 -7.1675 2.00000 177 -7.1506 2.00000 178 -7.1370 2.00000 179 -7.0948 2.00000 180 -7.0944 2.00000 181 -6.9875 2.00000 182 -6.9226 2.00000 183 -6.8913 2.00000 184 -6.8557 2.00000 185 -6.8225 2.00000 186 -6.7599 2.00000 187 -6.7529 2.00000 188 -6.7503 2.00000 189 -6.7136 2.00000 190 -6.7064 2.00000 191 -6.7020 2.00000 192 -6.6036 2.00000 193 -6.5120 2.00000 194 -6.5047 2.00000 195 -6.5013 2.00000 196 -6.4851 2.00000 197 -6.4732 2.00000 198 -6.4081 2.00000 199 -6.4051 2.00000 200 -6.3883 2.00000 201 -6.3261 2.00000 202 -6.2951 2.00000 203 -6.2764 2.00000 204 -6.2752 2.00000 205 -6.2223 2.00000 206 -6.1670 2.00000 207 -6.0965 2.00000 208 -6.0475 2.00000 209 -6.0451 2.00000 210 -6.0189 2.00000 211 -6.0062 2.00000 212 -5.9776 2.00000 213 -5.9592 2.00000 214 -5.9519 2.00000 215 -5.8979 2.00000 216 -5.8264 2.00000 217 -5.7940 2.00000 218 -5.7595 2.00000 219 -5.7247 2.00000 220 -5.6839 2.00000 221 -5.6738 2.00000 222 -5.6547 2.00000 223 -5.6508 2.00000 224 -5.5991 2.00000 225 -5.5637 2.00000 226 -5.5269 2.00000 227 -5.4701 2.00000 228 -5.4293 2.00000 229 -5.3496 2.00000 230 -5.3492 2.00000 231 -5.3444 2.00000 232 -5.3270 2.00000 233 -5.2612 2.00000 234 -5.1663 2.00000 235 -5.1529 2.00000 236 -5.1247 2.00000 237 -5.0984 2.00000 238 -5.0555 2.00000 239 -5.0321 2.00000 240 -5.0256 2.00000 241 -5.0189 2.00000 242 -5.0176 2.00000 243 -4.8725 2.00000 244 -4.8681 2.00000 245 -4.8078 2.00000 246 -4.8041 2.00000 247 -4.7729 2.00000 248 -4.7329 2.00000 249 -4.7042 2.00000 250 -4.7014 2.00000 251 -4.6847 2.00000 252 -4.6662 2.00000 253 -4.6162 2.00000 254 -4.5869 2.00000 255 -4.5828 2.00000 256 -4.4660 2.00000 257 -4.4492 2.00000 258 -4.4382 2.00000 259 -4.4026 2.00000 260 -4.3302 2.00000 261 -4.3037 2.00000 262 -4.2539 2.00000 263 -4.2438 2.00000 264 -4.1963 2.00000 265 -4.1840 2.00000 266 -4.1669 2.00000 267 -4.1644 2.00000 268 -4.1332 2.00000 269 -4.1284 2.00000 270 -4.1162 2.00000 271 -4.1080 2.00000 272 -4.0426 2.00000 273 -3.9855 2.00000 274 -3.9694 2.00000 275 -3.8147 2.00000 276 -3.8078 2.00000 277 -3.6670 2.00000 278 -3.6590 2.00000 279 -3.6218 2.00000 280 -3.4696 2.00000 281 0.8627 0.00000 282 0.9502 0.00000 283 1.3881 0.00000 284 1.4446 0.00000 285 1.7475 0.00000 286 1.8131 0.00000 287 1.8723 0.00000 288 1.9177 0.00000 289 2.1663 0.00000 290 2.2233 0.00000 291 2.3180 0.00000 292 2.3929 0.00000 293 2.6168 0.00000 294 2.6568 0.00000 295 2.7017 0.00000 296 2.8225 0.00000 297 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----------------------------------------------------------------------------------- total drift: 0.056852 -0.000000 0.015768 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6349028750 eV energy without entropy= -677.6349028750 energy(sigma->0) = -677.63490287 d Force = 0.1303613E-03[ 0.318E-04, 0.229E-03] d Energy = 0.1695251E-03-0.392E-04 d Force = 0.2897991E+01[ 0.290E+01, 0.290E+01] d Ewald = 0.2897992E+01-0.507E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7356338E-03 (-0.1336088E-01) number of electron 559.9999997 magnetization augmentation part 34.7500357 magnetization free energy = -0.668556300927E+03 energy without entropy= -0.668556300927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2902983E-03 (-0.3541502E-03) number of electron 559.9999997 magnetization augmentation part 34.7496437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9624 0.9624 free energy = -0.668556591225E+03 energy without entropy= -0.668556591225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2262791E-04 (-0.1045685E-04) number of electron 559.9999997 magnetization augmentation part 34.7497784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4842 1.0498 1.9187 free energy = -0.668556568597E+03 energy without entropy= -0.668556568597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3680449E-05 (-0.6741613E-05) number of electron 559.9999997 magnetization augmentation part 34.7497784 magnetization free energy = -0.668556564917E+03 energy without entropy= -0.668556564917E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8648 2 -38.4171 3 -38.8221 4 -38.8221 5 -37.9218 6 -39.4121 7 -38.6000 8 -38.6000 9 -43.1922 10 -43.1922 11 -43.6248 12 -43.6248 13 -43.8028 14 -43.8796 15 -43.3459 16 -43.3459 17 -98.1132 18 -98.1132 19 -97.8140 20 -97.8140 21 -99.0738 22 -99.0738 23 -98.7113 24 -98.7113 25 -97.1373 26 -96.8589 27 -96.6873 28 -96.6873 29 -98.1080 30 -97.4732 31 -96.4704 32 -96.4704 33 -77.8488 34 -77.8488 35 -77.7133 36 -77.7133 37 -77.7596 38 -77.7596 39 -77.5110 40 -77.5110 41 -77.3137 42 -77.3137 43 -77.2993 44 -77.2993 45 -77.9495 46 -77.9495 47 -77.3685 48 -77.3685 49 -78.9577 50 -79.8274 51 -78.7298 52 -78.7298 53 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0.000E+00 -.581E+02 0.349E-01 -.824E-11 -.202E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14768 8.02780 3.76629 0.006856 0.000000 0.005819 4.54093 8.02780 6.53110 -0.003363 0.000000 0.004136 5.45731 13.32728 6.31480 0.005870 -0.000547 -0.005917 5.45731 2.72832 6.31480 0.005870 0.000547 -0.005917 1.43221 0.00000 8.12655 -0.000025 0.000000 -0.000066 3.03431 0.00000 3.26664 -0.001777 0.000000 -0.004053 3.14078 4.77233 4.46568 -0.001868 -0.003048 0.000758 3.14078 11.28327 4.46568 -0.001868 0.003048 0.000758 8.88749 11.91548 5.25746 -0.001087 -0.001657 -0.000751 8.88749 4.14012 5.25746 -0.001087 0.001657 -0.000751 2.02710 3.48798 1.45523 0.000290 0.002094 -0.007451 2.02710 12.56762 1.45523 0.000290 -0.002094 -0.007451 1.33926 8.02780 1.32758 -0.008137 0.000000 0.001293 6.05167 0.00000 1.40135 0.005389 0.000000 -0.005239 6.52322 11.87502 9.30221 -0.007620 0.001506 -0.000331 6.52322 4.18058 9.30221 -0.007620 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0.000000 -0.003880 4.12216 0.00000 5.94168 0.000891 0.000000 -0.003473 ----------------------------------------------------------------------------------- total drift: 0.060858 0.000000 0.018096 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6353215019 eV energy without entropy= -677.6353215019 energy(sigma->0) = -677.63532150 d Force = 0.3718480E-03[ 0.135E-03, 0.608E-03] d Energy = 0.4186269E-03-0.468E-04 d Force = 0.4721364E+01[ 0.472E+01, 0.472E+01] d Ewald = 0.4721367E+01-0.235E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000419 1 .order -0.000372 -0.000608 -0.000135 (g-gl).g = 0.159E-02 g.g = 0.151E-02 gl.gl = 0.163E-02 g(Force) = 0.151E-02 g(Stress)= 0.000E+00 ortho = 0.104E-03 gamma = 0.97464 trial = 0.37726 opt step = 0.44091 (harmonic = 0.48503) maximal distance =0.00159880 next E = -677.635333 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1094888E-03 (-0.3887731E-03) number of electron 559.9999997 magnetization augmentation part 34.7499598 magnetization free energy = -0.668556678086E+03 energy without entropy= -0.668556678086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9105628E-05 (-0.1164206E-04) number of electron 559.9999997 magnetization augmentation part 34.7498839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9157 0.9157 free energy = -0.668556687192E+03 energy without entropy= -0.668556687192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.7412746E-06 (-0.2427347E-06) number of electron 559.9999997 magnetization augmentation part 34.7498839 magnetization free energy = -0.668556686450E+03 energy without entropy= -0.668556686450E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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----------------------------------------------------------------------------------- total drift: 0.048181 0.000000 0.007954 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6353447761 eV energy without entropy= -677.6353447761 energy(sigma->0) = -677.63534478 d Force = 0.2091332E-04[ 0.190E-04, 0.228E-04] d Energy = 0.2327419E-04-0.236E-05 d Force = 0.7965777E+00[ 0.797E+00, 0.797E+00] d Ewald = 0.7965771E+00 0.567E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1776410E-03 (-0.1501058E-02) number of electron 559.9999997 magnetization augmentation part 34.7501270 magnetization free energy = -0.668556864833E+03 energy without entropy= -0.668556864833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3015061E-04 (-0.3854107E-04) number of electron 559.9999997 magnetization augmentation part 34.7500162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9871 0.9871 free energy = -0.668556894983E+03 energy without entropy= -0.668556894983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2171313E-05 (-0.1114918E-05) number of electron 559.9999997 magnetization augmentation part 34.7500162 magnetization free energy = -0.668556892812E+03 energy without entropy= -0.668556892812E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8635 2 -38.4155 3 -38.8223 4 -38.8223 5 -37.9214 6 -39.4116 7 -38.5992 8 -38.5992 9 -43.1922 10 -43.1922 11 -43.6253 12 -43.6253 13 -43.8020 14 -43.8798 15 -43.3472 16 -43.3472 17 -98.1135 18 -98.1135 19 -97.8139 20 -97.8139 21 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0.007056 0.008958 -0.000944 1.72343 14.57830 22.93268 0.007056 -0.008958 -0.000944 3.25370 1.88426 0.09302 -0.010510 0.005861 -0.002023 3.25370 14.17134 0.09302 -0.010510 -0.005861 -0.002023 8.00434 1.86597 4.00771 -0.002686 -0.008200 0.000766 8.00434 14.18963 4.00771 -0.002686 0.008200 0.000766 7.73279 3.06607 3.04812 -0.000675 -0.001199 0.001178 7.73279 12.98953 3.04812 -0.000675 0.001199 0.001178 5.48325 0.00000 5.14451 -0.005214 0.000000 -0.000545 4.12230 0.00000 5.94164 -0.000517 0.000000 -0.003736 ----------------------------------------------------------------------------------- total drift: 0.050112 -0.000000 0.009333 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6353545508 eV energy without entropy= -677.6353545508 energy(sigma->0) = -677.63535455 d Force = 0.1079874E-04[-0.164E-04, 0.380E-04] d Energy = 0.9774643E-05 0.102E-05 d Force = 0.1593150E+01[ 0.159E+01, 0.159E+01] d Ewald = 0.1593150E+01-0.356E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5052878E-03 (-0.1431782E-01) number of electron 559.9999997 magnetization augmentation part 34.7498105 magnetization free energy = -0.668557400271E+03 energy without entropy= -0.668557400271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2968822E-03 (-0.3359179E-03) number of electron 559.9999997 magnetization augmentation part 34.7501076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9202 0.9202 free energy = -0.668557697153E+03 energy without entropy= -0.668557697153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1317190E-04 (-0.7279479E-05) number of electron 559.9999997 magnetization augmentation part 34.7499139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 1.0657 1.6646 free energy = -0.668557683981E+03 energy without entropy= -0.668557683981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2266337E-05 (-0.4661696E-05) number of electron 559.9999997 magnetization augmentation part 34.7499139 magnetization free energy = -0.668557681715E+03 energy without entropy= -0.668557681715E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8633 2 -38.4140 3 -38.8231 4 -38.8231 5 -37.9200 6 -39.4121 7 -38.5984 8 -38.5984 9 -43.1928 10 -43.1928 11 -43.6262 12 -43.6262 13 -43.8014 14 -43.8806 15 -43.3484 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0.563E+01 -.101E-03 0.268E-03 -.713E-04 -.389E+02 -.425E-13 0.472E+02 0.423E+02 -.355E-14 -.544E+02 -.340E+01 0.000E+00 0.723E+01 0.167E-03 -.818E-13 -.911E-04 0.735E+02 -.216E-12 -.385E+02 -.816E+02 0.155E-14 0.380E+02 0.810E+01 0.000E+00 0.575E+00 0.282E-03 0.214E-14 -.694E-04 ----------------------------------------------------------------------------------------------- -.136E+02 -.485E-10 0.582E+02 0.298E-12 0.261E-12 -.782E-13 0.136E+02 0.000E+00 -.581E+02 0.107E-01 0.491E-11 -.469E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14822 8.02780 3.76707 0.007365 0.000000 0.006565 4.54066 8.02780 6.53277 -0.003175 0.000000 0.001839 5.45830 13.32699 6.31356 0.004466 -0.001141 -0.004693 5.45830 2.72861 6.31356 0.004466 0.001141 -0.004693 1.43187 0.00000 8.12588 -0.000883 0.000000 -0.000331 3.03391 0.00000 3.26641 -0.001772 0.000000 -0.003744 3.14142 4.77250 4.46588 -0.003125 -0.003212 -0.000396 3.14142 11.28310 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2.71984 6.61725 0.004011 -0.002827 -0.004129 4.20797 10.77343 6.74741 0.003719 -0.002121 -0.004655 4.20797 5.28217 6.74741 0.003719 0.002121 -0.004655 7.97371 8.02780 9.91164 -0.015083 0.000000 0.012301 2.46341 8.02780 22.72009 -0.000279 0.000000 -0.001628 7.25168 10.85829 5.70549 -0.001898 0.006243 -0.007850 7.25168 5.19731 5.70549 -0.001898 -0.006243 -0.007850 2.79626 14.13954 9.49577 -0.003147 -0.008335 -0.000720 2.79626 1.91606 9.49577 -0.003147 0.008335 -0.000720 6.31611 10.16667 10.26780 0.001159 0.005140 0.005388 6.31611 5.88893 10.26780 0.001159 -0.005140 0.005388 0.83905 10.98699 6.12356 -0.002278 -0.013591 -0.008731 0.83905 5.06861 6.12356 -0.002278 0.013591 -0.008731 2.72614 8.02780 2.70354 0.008473 0.000000 0.005968 4.02194 3.75096 1.62105 0.007551 -0.006389 -0.000531 4.02194 12.30464 1.62105 0.007551 0.006389 -0.000531 9.55705 4.17851 1.32075 0.019924 0.004412 0.006271 9.55705 11.87709 1.32075 0.019924 -0.004412 0.006271 1.79641 5.34081 2.25874 0.001084 -0.010990 -0.008907 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-0.001043 0.001739 0.92241 10.00718 5.99813 -0.001248 0.010683 0.002420 0.92241 6.04842 5.99813 -0.001248 -0.010683 0.002420 1.33199 11.19705 6.97976 0.003920 0.001340 0.006163 1.33199 4.85855 6.97976 0.003920 -0.001340 0.006163 2.45034 8.02780 3.66833 -0.000069 0.000000 0.002436 3.70207 8.02780 2.65130 0.005730 0.000000 0.002569 8.32097 0.00000 0.06209 0.007136 0.000000 0.001406 7.15598 0.00000 21.94966 0.004545 0.000000 -0.005104 5.83087 0.00000 9.61989 -0.003767 0.000000 0.005578 4.38271 0.00000 10.18105 0.001538 0.000000 -0.002453 1.76350 2.26364 3.97421 0.001629 0.004691 -0.000018 1.76350 13.79196 3.97421 0.001629 -0.004691 -0.000018 0.42385 2.40080 3.10392 0.029362 0.002429 -0.003529 0.42385 13.65480 3.10392 0.029362 -0.002429 -0.003529 4.43214 5.60144 0.67146 0.001084 -0.006633 0.004477 4.43214 10.45416 0.67146 0.001084 0.006633 0.004477 5.25949 6.68200 1.32118 0.004429 0.001251 0.003818 5.25949 9.37360 1.32118 0.004429 -0.001251 0.003818 1.72380 1.47741 22.93271 -0.001487 -0.000143 -0.001599 1.72380 14.57819 22.93271 -0.001487 0.000143 -0.001599 3.25362 1.88421 0.09269 -0.000268 0.002666 -0.000232 3.25362 14.17139 0.09269 -0.000268 -0.002666 -0.000232 8.00477 1.86579 4.00752 -0.003030 -0.007788 0.000256 8.00477 14.18981 4.00752 -0.003030 0.007788 0.000256 7.73284 3.06599 3.04800 0.000447 -0.002119 0.002554 7.73284 12.98961 3.04800 0.000447 0.002119 0.002554 5.48343 0.00000 5.14423 -0.005473 0.000000 0.001297 4.12256 0.00000 5.94150 0.005461 0.000000 -0.002367 ----------------------------------------------------------------------------------- total drift: 0.047076 -0.000000 0.027819 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6356674120 eV energy without entropy= -677.6356674120 energy(sigma->0) = -677.63566741 d Force = 0.2852216E-03[ 0.191E-03, 0.379E-03] d Energy = 0.3128613E-03-0.276E-04 d Force = 0.6855121E+01[ 0.686E+01, 0.685E+01] d Ewald = 0.6855121E+01 0.121E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000313 1 .order -0.000285 -0.000379 -0.000191 (g-gl).g = 0.148E-02 g.g = 0.110E-02 gl.gl = 0.151E-02 g(Force) = 0.110E-02 g(Stress)= 0.000E+00 ortho =-0.129E-03 gamma = 0.97949 trial = 0.38972 opt step = 0.78585 (harmonic = 0.78585) maximal distance =0.00311978 next E = -677.635737 (d E = -0.00038) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3607173E-03 (-0.1489763E-01) number of electron 559.9999997 magnetization augmentation part 34.7494667 magnetization free energy = -0.668558044699E+03 energy without entropy= -0.668558044699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3140045E-03 (-0.3566765E-03) number of electron 559.9999997 magnetization augmentation part 34.7498034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9200 0.9200 free energy = -0.668558358703E+03 energy without entropy= -0.668558358703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1499330E-04 (-0.7685459E-05) number of electron 559.9999997 magnetization augmentation part 34.7496252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 1.0518 1.6850 free energy = -0.668558343710E+03 energy without entropy= -0.668558343710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1978617E-05 (-0.5543322E-05) number of electron 559.9999997 magnetization augmentation part 34.7496252 magnetization free energy = -0.668558341731E+03 energy without entropy= -0.668558341731E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8635 2 -38.4129 3 -38.8240 4 -38.8240 5 -37.9180 6 -39.4129 7 -38.5979 8 -38.5979 9 -43.1936 10 -43.1936 11 -43.6271 12 -43.6271 13 -43.8010 14 -43.8815 15 -43.3492 16 -43.3492 17 -98.1138 18 -98.1138 19 -97.8137 20 -97.8137 21 -99.0720 22 -99.0720 23 -98.7123 24 -98.7123 25 -97.1368 26 -96.8571 27 -96.6842 28 -96.6842 29 -98.1097 30 -97.4744 31 -96.4687 32 -96.4687 33 -77.8585 34 -77.8585 35 -77.7139 36 -77.7139 37 -77.7590 38 -77.7590 39 -77.5086 40 -77.5086 41 -77.3096 42 -77.3096 43 -77.2954 44 -77.2954 45 -77.9534 46 -77.9534 47 -77.3614 48 -77.3614 49 -78.9576 50 -79.8280 51 -78.7300 52 -78.7300 53 -77.0100 54 -77.0100 55 -78.6058 56 -78.6058 57 -78.7184 58 -78.7184 59 -78.9945 60 -78.5281 61 -78.5281 62 -78.4797 63 -78.4797 64 -78.6075 65 -78.6075 66 -78.8099 67 -78.8099 68 -78.6564 69 -78.6564 70 -78.1117 71 -78.1117 72 -78.7439 73 -78.7439 74 -78.1136 75 -78.1136 76 -79.9377 77 -76.7947 78 -79.2304 79 -79.2304 80 -77.6924 81 -77.6924 82 -79.4256 83 -79.4256 84 -79.4923 85 -79.4923 86 -78.5506 87 -42.8843 88 -41.8291 89 -42.4747 90 -43.8851 91 -41.5973 92 -41.5973 93 -42.1307 94 -42.1307 95 -40.8377 96 -40.8377 97 -40.8878 98 -40.8878 99 -41.8743 100 -41.8743 101 -41.5699 102 -41.5699 103 -42.1447 104 -42.1447 105 -41.4733 106 -41.4733 107 -42.0632 108 -42.6078 109 -42.4917 110 -44.0040 111 -40.8841 112 -40.7214 113 -41.9181 114 -41.9181 115 -42.6873 116 -42.6873 117 -41.6187 118 -41.6187 119 -41.4523 120 -41.4523 121 -42.4519 122 -42.4519 123 -42.9946 124 -42.9946 125 -42.8645 126 -42.8645 127 -42.4040 128 -42.4040 129 -42.4156 130 -42.3508 E-fermi : -3.1961 XC(G=0): -4.2225 alpha+bet : -3.3226 Fermi energy: -3.1960628173 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 250 -4.7125 2.00000 251 -4.6827 2.00000 252 -4.6509 2.00000 253 -4.6178 2.00000 254 -4.5941 2.00000 255 -4.5726 2.00000 256 -4.4648 2.00000 257 -4.4520 2.00000 258 -4.4354 2.00000 259 -4.3578 2.00000 260 -4.3087 2.00000 261 -4.2943 2.00000 262 -4.2590 2.00000 263 -4.2541 2.00000 264 -4.1989 2.00000 265 -4.1814 2.00000 266 -4.1638 2.00000 267 -4.1625 2.00000 268 -4.1236 2.00000 269 -4.1143 2.00000 270 -4.0887 2.00000 271 -4.0865 2.00000 272 -4.0414 2.00000 273 -4.0276 2.00000 274 -4.0037 2.00000 275 -3.8045 2.00000 276 -3.8017 2.00000 277 -3.6608 2.00000 278 -3.6566 2.00000 279 -3.6179 2.00000 280 -3.4683 2.00000 281 0.4481 0.00000 282 0.9868 0.00000 283 1.1500 0.00000 284 1.5366 0.00000 285 1.5691 0.00000 286 1.7732 0.00000 287 1.9539 0.00000 288 2.0751 0.00000 289 2.2402 0.00000 290 2.3911 0.00000 291 2.4014 0.00000 292 2.5799 0.00000 293 2.6925 0.00000 294 2.7715 0.00000 295 2.8580 0.00000 296 2.9593 0.00000 297 3.0140 0.00000 298 3.0768 0.00000 299 3.1277 0.00000 300 3.1420 0.00000 301 3.1468 0.00000 302 3.1693 0.00000 303 3.1867 0.00000 304 3.2664 0.00000 305 3.3212 0.00000 306 3.3403 0.00000 307 3.4105 0.00000 308 3.4413 0.00000 309 3.4439 0.00000 310 3.5209 0.00000 311 3.5601 0.00000 312 3.5619 0.00000 313 3.6102 0.00000 314 3.6443 0.00000 315 3.6681 0.00000 316 3.7199 0.00000 317 3.7257 0.00000 318 3.7457 0.00000 319 3.8049 0.00000 320 3.8128 0.00000 321 3.8825 0.00000 322 3.8886 0.00000 323 3.9301 0.00000 324 3.9427 0.00000 325 3.9827 0.00000 326 4.0438 0.00000 327 4.0594 0.00000 328 4.0849 0.00000 329 4.0938 0.00000 330 4.1068 0.00000 331 4.1398 0.00000 332 4.1475 0.00000 333 4.1895 0.00000 334 4.2139 0.00000 335 4.2839 0.00000 336 4.2899 0.00000 337 4.3054 0.00000 338 4.3155 0.00000 339 4.3239 0.00000 340 4.3384 0.00000 341 4.3744 0.00000 342 4.3985 0.00000 343 4.4441 0.00000 344 4.4644 0.00000 345 4.4759 0.00000 346 4.4873 0.00000 347 4.5373 0.00000 348 4.6007 0.00000 349 4.6017 0.00000 350 4.6299 0.00000 351 4.6510 0.00000 352 4.6589 0.00000 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-22.4238 2.00000 49 -22.4042 2.00000 50 -22.4033 2.00000 51 -22.3547 2.00000 52 -22.0771 2.00000 53 -22.0766 2.00000 54 -22.0247 2.00000 55 -22.0237 2.00000 56 -21.9935 2.00000 57 -21.9926 2.00000 58 -21.9283 2.00000 59 -21.9228 2.00000 60 -21.6875 2.00000 61 -21.6791 2.00000 62 -21.4665 2.00000 63 -17.7551 2.00000 64 -17.1367 2.00000 65 -16.7670 2.00000 66 -16.4782 2.00000 67 -16.4374 2.00000 68 -16.3659 2.00000 69 -16.2602 2.00000 70 -16.0960 2.00000 71 -15.6747 2.00000 72 -15.6111 2.00000 73 -15.5915 2.00000 74 -15.1216 2.00000 75 -15.1167 2.00000 76 -15.1001 2.00000 77 -15.0922 2.00000 78 -15.0885 2.00000 79 -15.0822 2.00000 80 -15.0617 2.00000 81 -15.0408 2.00000 82 -15.0287 2.00000 83 -14.9496 2.00000 84 -14.9413 2.00000 85 -14.8804 2.00000 86 -14.8761 2.00000 87 -14.7835 2.00000 88 -14.7779 2.00000 89 -14.6490 2.00000 90 -14.6325 2.00000 91 -14.6238 2.00000 92 -14.2050 2.00000 93 -14.1602 2.00000 94 -14.1504 2.00000 95 -13.2529 2.00000 96 -13.0305 2.00000 97 -13.0204 2.00000 98 -12.8366 2.00000 99 -12.4246 2.00000 100 -12.3893 2.00000 101 -12.2242 2.00000 102 -12.2036 2.00000 103 -12.0782 2.00000 104 -12.0462 2.00000 105 -11.8731 2.00000 106 -11.7485 2.00000 107 -11.6814 2.00000 108 -11.6497 2.00000 109 -11.6108 2.00000 110 -11.5963 2.00000 111 -11.5690 2.00000 112 -11.4134 2.00000 113 -11.2282 2.00000 114 -11.1756 2.00000 115 -11.1255 2.00000 116 -11.0889 2.00000 117 -11.0341 2.00000 118 -11.0101 2.00000 119 -10.9775 2.00000 120 -10.9433 2.00000 121 -10.7867 2.00000 122 -10.7360 2.00000 123 -10.6203 2.00000 124 -10.5830 2.00000 125 -10.4375 2.00000 126 -10.3534 2.00000 127 -10.2694 2.00000 128 -10.2362 2.00000 129 -10.0496 2.00000 130 -10.0473 2.00000 131 -9.9291 2.00000 132 -9.9261 2.00000 133 -9.8920 2.00000 134 -9.8782 2.00000 135 -9.8278 2.00000 136 -9.8204 2.00000 137 -9.7507 2.00000 138 -9.7301 2.00000 139 -9.7228 2.00000 140 -9.6669 2.00000 141 -9.6078 2.00000 142 -9.6068 2.00000 143 -9.5889 2.00000 144 -9.5571 2.00000 145 -9.5411 2.00000 146 -9.2882 2.00000 147 -9.2030 2.00000 148 -9.1876 2.00000 149 -9.0984 2.00000 150 -9.0448 2.00000 151 -8.9831 2.00000 152 -8.9329 2.00000 153 -8.9205 2.00000 154 -8.8889 2.00000 155 -8.8799 2.00000 156 -8.8283 2.00000 157 -8.8244 2.00000 158 -8.6970 2.00000 159 -8.6468 2.00000 160 -8.4759 2.00000 161 -8.4370 2.00000 162 -8.4019 2.00000 163 -8.1544 2.00000 164 -8.0155 2.00000 165 -7.9830 2.00000 166 -7.7131 2.00000 167 -7.5932 2.00000 168 -7.5897 2.00000 169 -7.5265 2.00000 170 -7.4937 2.00000 171 -7.4779 2.00000 172 -7.3380 2.00000 173 -7.2539 2.00000 174 -7.2479 2.00000 175 -7.1710 2.00000 176 -7.1644 2.00000 177 -7.1496 2.00000 178 -7.1383 2.00000 179 -7.0957 2.00000 180 -7.0892 2.00000 181 -6.9874 2.00000 182 -6.9206 2.00000 183 -6.8902 2.00000 184 -6.8555 2.00000 185 -6.8214 2.00000 186 -6.7642 2.00000 187 -6.7543 2.00000 188 -6.7537 2.00000 189 -6.7160 2.00000 190 -6.7078 2.00000 191 -6.7043 2.00000 192 -6.6043 2.00000 193 -6.5141 2.00000 194 -6.5058 2.00000 195 -6.5032 2.00000 196 -6.4858 2.00000 197 -6.4744 2.00000 198 -6.4111 2.00000 199 -6.4077 2.00000 200 -6.3896 2.00000 201 -6.3292 2.00000 202 -6.2953 2.00000 203 -6.2801 2.00000 204 -6.2746 2.00000 205 -6.2236 2.00000 206 -6.1672 2.00000 207 -6.0939 2.00000 208 -6.0483 2.00000 209 -6.0459 2.00000 210 -6.0199 2.00000 211 -6.0061 2.00000 212 -5.9749 2.00000 213 -5.9577 2.00000 214 -5.9502 2.00000 215 -5.8958 2.00000 216 -5.8232 2.00000 217 -5.7915 2.00000 218 -5.7606 2.00000 219 -5.7239 2.00000 220 -5.6828 2.00000 221 -5.6754 2.00000 222 -5.6546 2.00000 223 -5.6514 2.00000 224 -5.5976 2.00000 225 -5.5663 2.00000 226 -5.5268 2.00000 227 -5.4679 2.00000 228 -5.4272 2.00000 229 -5.3528 2.00000 230 -5.3523 2.00000 231 -5.3461 2.00000 232 -5.3264 2.00000 233 -5.2569 2.00000 234 -5.1636 2.00000 235 -5.1538 2.00000 236 -5.1251 2.00000 237 -5.0971 2.00000 238 -5.0550 2.00000 239 -5.0317 2.00000 240 -5.0259 2.00000 241 -5.0172 2.00000 242 -5.0170 2.00000 243 -4.8706 2.00000 244 -4.8666 2.00000 245 -4.8086 2.00000 246 -4.8011 2.00000 247 -4.7721 2.00000 248 -4.7327 2.00000 249 -4.7021 2.00000 250 -4.7005 2.00000 251 -4.6818 2.00000 252 -4.6652 2.00000 253 -4.6131 2.00000 254 -4.5854 2.00000 255 -4.5816 2.00000 256 -4.4666 2.00000 257 -4.4497 2.00000 258 -4.4379 2.00000 259 -4.4006 2.00000 260 -4.3281 2.00000 261 -4.3019 2.00000 262 -4.2519 2.00000 263 -4.2422 2.00000 264 -4.1943 2.00000 265 -4.1828 2.00000 266 -4.1650 2.00000 267 -4.1625 2.00000 268 -4.1337 2.00000 269 -4.1270 2.00000 270 -4.1128 2.00000 271 -4.1077 2.00000 272 -4.0390 2.00000 273 -3.9819 2.00000 274 -3.9667 2.00000 275 -3.8153 2.00000 276 -3.8086 2.00000 277 -3.6587 2.00000 278 -3.6565 2.00000 279 -3.6147 2.00000 280 -3.4709 2.00000 281 0.8616 0.00000 282 0.9503 0.00000 283 1.3874 0.00000 284 1.4439 0.00000 285 1.7464 0.00000 286 1.8126 0.00000 287 1.8725 0.00000 288 1.9179 0.00000 289 2.1693 0.00000 290 2.2246 0.00000 291 2.3178 0.00000 292 2.3940 0.00000 293 2.6201 0.00000 294 2.6577 0.00000 295 2.7011 0.00000 296 2.8242 0.00000 297 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----------------------------------------------------------------------------------- total drift: 0.048643 -0.000000 0.029218 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6358426240 eV energy without entropy= -677.6358426240 energy(sigma->0) = -677.63584262 d Force = 0.1166827E-03[ 0.390E-04, 0.194E-03] d Energy = 0.1752120E-03-0.585E-04 d Force = 0.6970255E+01[ 0.697E+01, 0.697E+01] d Ewald = 0.6970257E+01-0.191E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4877082E-03 (-0.1224143E-01) number of electron 559.9999997 magnetization augmentation part 34.7492902 magnetization free energy = -0.668558831418E+03 energy without entropy= -0.668558831418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2659157E-03 (-0.3077530E-03) number of electron 559.9999997 magnetization augmentation part 34.7496921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9651 0.9651 free energy = -0.668559097334E+03 energy without entropy= -0.668559097334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1877003E-04 (-0.7623702E-05) number of electron 559.9999997 magnetization augmentation part 34.7493970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 1.0526 1.8854 free energy = -0.668559078564E+03 energy without entropy= -0.668559078564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2666158E-05 (-0.5677880E-05) number of electron 559.9999997 magnetization augmentation part 34.7493970 magnetization free energy = -0.668559075897E+03 energy without entropy= -0.668559075897E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8647 2 -38.4146 3 -38.8243 4 -38.8243 5 -37.9171 6 -39.4134 7 -38.5988 8 -38.5988 9 -43.1934 10 -43.1934 11 -43.6273 12 -43.6273 13 -43.8006 14 -43.8812 15 -43.3463 16 -43.3463 17 -98.1132 18 -98.1132 19 -97.8170 20 -97.8170 21 -99.0727 22 -99.0727 23 -98.7114 24 -98.7114 25 -97.1371 26 -96.8581 27 -96.6849 28 -96.6849 29 -98.1101 30 -97.4756 31 -96.4691 32 -96.4691 33 -77.8517 34 -77.8517 35 -77.7138 36 -77.7138 37 -77.7573 38 -77.7573 39 -77.5105 40 -77.5105 41 -77.3128 42 -77.3128 43 -77.2995 44 -77.2995 45 -77.9508 46 -77.9508 47 -77.3691 48 -77.3691 49 -78.9582 50 -79.8266 51 -78.7308 52 -78.7308 53 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-.152E-01 0.462E-11 -.561E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14907 8.02780 3.76819 0.006651 0.000000 0.007435 4.54025 8.02780 6.53487 -0.002302 0.000000 -0.000228 5.45963 13.32662 6.31193 0.003039 0.000083 -0.002156 5.45963 2.72898 6.31193 0.003039 -0.000083 -0.002156 1.43142 0.00000 8.12507 -0.002142 0.000000 -0.000210 3.03339 0.00000 3.26603 -0.001235 0.000000 -0.003011 3.14213 4.77262 4.46612 -0.005549 -0.003438 -0.004023 3.14213 11.28298 4.46612 -0.005549 0.003438 -0.004023 8.88761 11.91526 5.25680 0.002547 -0.004256 0.001354 8.88761 4.14034 5.25680 0.002547 0.004256 0.001354 2.02808 3.48875 1.45398 -0.004682 0.001783 0.003028 2.02808 12.56685 1.45398 -0.004682 -0.001783 0.003028 1.34128 8.02780 1.32734 -0.003756 0.000000 0.010680 6.05190 0.00000 1.39959 0.003409 0.000000 -0.001254 6.52199 11.87582 9.30186 -0.003735 0.001638 0.004057 6.52199 4.17978 9.30186 -0.003735 -0.001638 0.004057 8.43881 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5.94123 0.008126 0.000000 -0.000363 ----------------------------------------------------------------------------------- total drift: 0.050063 -0.000000 0.017024 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6363277481 eV energy without entropy= -677.6363277481 energy(sigma->0) = -677.63632775 d Force = 0.4315137E-03[ 0.269E-03, 0.594E-03] d Energy = 0.4851241E-03-0.536E-04 d Force = 0.6708207E+01[ 0.671E+01, 0.671E+01] d Ewald = 0.6708207E+01-0.115E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000485 1 .order -0.000432 -0.000594 -0.000269 (g-gl).g = 0.134E-02 g.g = 0.210E-02 gl.gl = 0.110E-02 g(Force) = 0.210E-02 g(Stress)= 0.000E+00 ortho = 0.986E-04 gamma = 1.21494 trial = 0.26762 opt step = 0.36250 (harmonic = 0.48998) maximal distance =0.00180966 next E = -677.636378 (d E = -0.00054) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1501247E-03 (-0.1553309E-02) number of electron 559.9999997 magnetization augmentation part 34.7491592 magnetization free energy = -0.668559228688E+03 energy without entropy= -0.668559228688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3393568E-04 (-0.4018262E-04) number of electron 559.9999997 magnetization augmentation part 34.7493196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9803 0.9803 free energy = -0.668559262624E+03 energy without entropy= -0.668559262624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2736604E-05 (-0.8926184E-06) number of electron 559.9999997 magnetization augmentation part 34.7493196 magnetization free energy = -0.668559259887E+03 energy without entropy= -0.668559259887E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1252160 Edisp (eV): -9.07716 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 94126.37857 93658.62491************ -0.00000 -0.00000 969.15113 Hartree103237.06443103346.69754-92239.88918 0.00000 -0.00000 582.67220 E(xc) -2504.97391 -2507.81205 -2507.03191 0.00000 0.00000 3.28127 Local ************************190320.47128 0.00000 0.00000 -1444.02916 n-local -662.88196 -681.65401 -676.80471 -0.00000 -0.00000 -4.04548 augment 149.82351 163.49626 161.33433 -0.00000 -0.00000 -6.17423 Kinetic 10106.37380 10326.87952 10265.32370 0.00000 0.00000 -101.70191 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.55938 -9.39282 -8.11726 0.00000 -0.00000 0.25645 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0.000271 0.42480 13.65439 3.10314 -0.009452 -0.002163 0.000271 4.43300 5.60159 0.67241 0.004712 0.004404 0.002952 4.43300 10.45401 0.67241 0.004712 -0.004404 0.002952 5.26058 6.68272 1.32134 0.003024 0.000171 0.001043 5.26058 9.37288 1.32134 0.003024 -0.000171 0.001043 1.72443 1.47748 22.93273 -0.011633 -0.008893 -0.002367 1.72443 14.57812 22.93273 -0.011633 0.008893 -0.002367 3.25362 1.88410 0.09200 0.012068 0.000179 0.002654 3.25362 14.17150 0.09200 0.012068 -0.000179 0.002654 8.00566 1.86528 4.00711 -0.000051 0.003022 -0.002513 8.00566 14.19032 4.00711 -0.000051 -0.003022 -0.002513 7.73299 3.06579 3.04782 0.000846 -0.002340 0.002525 7.73299 12.98981 3.04782 0.000846 0.002340 0.002525 5.48374 0.00000 5.14368 -0.002715 0.000000 -0.001707 4.12331 0.00000 5.94118 0.006901 0.000000 -0.000174 ----------------------------------------------------------------------------------- total drift: 0.043725 0.000000 0.006944 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6364232753 eV energy without entropy= -677.6364232753 energy(sigma->0) = -677.63642328 d Force = 0.8661918E-04[ 0.777E-04, 0.955E-04] d Energy = 0.9552712E-04-0.891E-05 d Force = 0.2378192E+01[ 0.238E+01, 0.238E+01] d Ewald = 0.2378192E+01 0.188E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1336241E-03 (-0.6075187E-02) number of electron 559.9999998 magnetization augmentation part 34.7490209 magnetization free energy = -0.668559396248E+03 energy without entropy= -0.668559396248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1253388E-03 (-0.1477612E-03) number of electron 559.9999998 magnetization augmentation part 34.7492679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9866 0.9866 free energy = -0.668559521587E+03 energy without entropy= -0.668559521587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8599178E-05 (-0.3732936E-05) number of electron 559.9999998 magnetization augmentation part 34.7492679 magnetization free energy = -0.668559512988E+03 energy without entropy= -0.668559512988E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8662 2 -38.4172 3 -38.8243 4 -38.8243 5 -37.9165 6 -39.4137 7 -38.6001 8 -38.6001 9 -43.1932 10 -43.1932 11 -43.6275 12 -43.6275 13 -43.8003 14 -43.8807 15 -43.3432 16 -43.3432 17 -98.1124 18 -98.1124 19 -97.8184 20 -97.8184 21 -99.0732 22 -99.0732 23 -98.7114 24 -98.7114 25 -97.1382 26 -96.8588 27 -96.6855 28 -96.6855 29 -98.1101 30 -97.4765 31 -96.4699 32 -96.4699 33 -77.8459 34 -77.8459 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0.574E+00 -.463E-03 0.688E-13 -.706E-04 ----------------------------------------------------------------------------------------------- -.134E+02 -.380E-10 0.579E+02 0.142E-13 -.215E-13 0.242E-12 0.134E+02 0.000E+00 -.579E+02 -.194E-01 0.546E-11 0.393E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14953 8.02780 3.76878 0.005597 0.000000 0.007059 4.54003 8.02780 6.53589 -0.000728 0.000000 -0.001564 5.46029 13.32644 6.31113 0.003062 0.002026 -0.000869 5.46029 2.72916 6.31113 0.003062 -0.002026 -0.000869 1.43119 0.00000 8.12468 -0.002458 0.000000 -0.000221 3.03312 0.00000 3.26583 -0.000163 0.000000 -0.003315 3.14243 4.77266 4.46622 -0.006944 -0.003264 -0.005814 3.14243 11.28294 4.46622 -0.006944 0.003264 -0.005814 8.88767 11.91513 5.25662 0.002349 -0.002244 0.002714 8.88767 4.14047 5.25662 0.002349 0.002244 0.002714 2.02829 3.48898 1.45364 -0.005147 0.001538 0.005329 2.02829 12.56662 1.45364 -0.005147 -0.001538 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14.19050 4.00700 0.001567 -0.008652 -0.003811 7.73303 3.06571 3.04779 0.000401 -0.001959 0.001687 7.73303 12.98989 3.04779 0.000401 0.001959 0.001687 5.48380 0.00000 5.14355 -0.001165 0.000000 -0.004503 4.12357 0.00000 5.94109 0.004516 0.000000 0.000104 ----------------------------------------------------------------------------------- total drift: 0.044812 -0.000000 0.006724 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6364991746 eV energy without entropy= -677.6364991746 energy(sigma->0) = -677.63649917 d Force = 0.7247351E-04[-0.105E-04, 0.155E-03] d Energy = 0.7589932E-04-0.343E-05 d Force = 0.4756576E+01[ 0.476E+01, 0.476E+01] d Ewald = 0.4756578E+01-0.147E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3486137E-03 (-0.1494683E-01) number of electron 559.9999998 magnetization augmentation part 34.7484545 magnetization free energy = -0.668559870201E+03 energy without entropy= -0.668559870201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2947362E-03 (-0.3405039E-03) number of electron 559.9999998 magnetization augmentation part 34.7488070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9571 0.9571 free energy = -0.668560164937E+03 energy without entropy= -0.668560164937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1593097E-04 (-0.8248323E-05) number of electron 559.9999998 magnetization augmentation part 34.7485883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 1.0376 1.8996 free energy = -0.668560149006E+03 energy without entropy= -0.668560149006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3115449E-05 (-0.5498522E-05) number of electron 559.9999998 magnetization augmentation part 34.7485883 magnetization free energy = -0.668560145890E+03 energy without entropy= -0.668560145890E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8682 2 -38.4194 3 -38.8249 4 -38.8249 5 -37.9145 6 -39.4131 7 -38.6016 8 -38.6016 9 -43.1942 10 -43.1942 11 -43.6266 12 -43.6266 13 -43.7997 14 -43.8799 15 -43.3419 16 -43.3419 17 -98.1118 18 -98.1118 19 -97.8225 20 -97.8225 21 -99.0741 22 -99.0741 23 -98.7100 24 -98.7100 25 -97.1400 26 -96.8597 27 -96.6863 28 -96.6863 29 -98.1092 30 -97.4766 31 -96.4711 32 -96.4711 33 -77.8447 34 -77.8447 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0.574E+00 -.232E-04 0.302E-12 0.590E-04 ----------------------------------------------------------------------------------------------- -.134E+02 0.205E-10 0.578E+02 0.867E-12 0.334E-13 0.104E-10 0.134E+02 0.000E+00 -.577E+02 -.496E-02 -.539E-11 0.948E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15008 8.02780 3.76948 0.004594 0.000000 0.005884 4.53980 8.02780 6.53688 -0.000256 0.000000 -0.002117 5.46099 13.32630 6.31031 0.002204 0.001641 -0.001072 5.46099 2.72930 6.31031 0.002204 -0.001641 -0.001072 1.43092 0.00000 8.12428 -0.003367 0.000000 0.000600 3.03285 0.00000 3.26557 0.000781 0.000000 -0.004293 3.14263 4.77264 4.46623 -0.007155 -0.003442 -0.007004 3.14263 11.28296 4.46623 -0.007155 0.003442 -0.007004 8.88776 11.91497 5.25649 0.001825 0.000001 0.003748 8.88776 4.14063 5.25649 0.001825 -0.000001 0.003748 2.02842 3.48923 1.45338 -0.005037 -0.000284 0.003163 2.02842 12.56637 1.45338 -0.005037 0.000284 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8.02780 3.67072 0.007438 0.000000 -0.004675 3.70375 8.02780 2.65210 -0.001582 0.000000 0.010749 8.32288 0.00000 0.06155 -0.010813 0.000000 -0.000293 7.15722 0.00000 21.94912 0.004730 0.000000 -0.009130 5.83119 0.00000 9.62002 0.001447 0.000000 -0.007563 4.38199 0.00000 10.17867 -0.006224 0.000000 -0.006189 1.76299 2.26420 3.97391 0.002593 0.005301 -0.006369 1.76299 13.79140 3.97391 0.002593 -0.005301 -0.006369 0.42531 2.40155 3.10260 -0.027032 0.002086 -0.000339 0.42531 13.65405 3.10260 -0.027032 -0.002086 -0.000339 4.43371 5.60178 0.67315 0.005466 0.008590 0.000959 4.43371 10.45382 0.67315 0.005466 -0.008590 0.000959 5.26141 6.68321 1.32149 -0.001868 -0.000810 -0.006950 5.26141 9.37239 1.32149 -0.001868 0.000810 -0.006950 1.72455 1.47729 22.93268 -0.006370 0.000024 -0.002579 1.72455 14.57831 22.93268 -0.006370 -0.000024 -0.002579 3.25394 1.88403 0.09160 0.003313 0.005275 0.001679 3.25394 14.17157 0.09160 0.003313 -0.005275 0.001679 8.00625 1.86498 4.00677 -0.000567 0.003676 -0.002947 8.00625 14.19062 4.00677 -0.000567 -0.003676 -0.002947 7.73311 3.06558 3.04776 -0.001637 -0.001426 -0.001239 7.73311 12.99002 3.04776 -0.001637 0.001426 -0.001239 5.48387 0.00000 5.14327 0.001095 0.000000 -0.007939 4.12403 0.00000 5.94096 -0.001772 0.000000 0.000039 ----------------------------------------------------------------------------------- total drift: 0.039456 0.000000 0.024602 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6367989008 eV energy without entropy= -677.6367989008 energy(sigma->0) = -677.63679890 d Force = 0.2666590E-03[ 0.152E-03, 0.381E-03] d Energy = 0.2997262E-03-0.331E-04 d Force = 0.7769135E+01[ 0.777E+01, 0.777E+01] d Ewald = 0.7769135E+01 0.142E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000300 1 .order -0.000267 -0.000381 -0.000152 (g-gl).g = 0.183E-02 g.g = 0.122E-02 gl.gl = 0.210E-02 g(Force) = 0.122E-02 g(Stress)= 0.000E+00 ortho =-0.555E-04 gamma = 0.87229 trial = 0.32455 opt step = 0.54101 (harmonic = 0.54101) maximal distance =0.00277129 next E = -677.636817 (d E = -0.00032) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1933623E-03 (-0.6742573E-02) number of electron 559.9999999 magnetization augmentation part 34.7480604 magnetization free energy = -0.668560342368E+03 energy without entropy= -0.668560342368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1386909E-03 (-0.1613255E-03) number of electron 559.9999999 magnetization augmentation part 34.7483500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9503 0.9503 free energy = -0.668560481059E+03 energy without entropy= -0.668560481059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8292205E-05 (-0.3685346E-05) number of electron 559.9999999 magnetization augmentation part 34.7483500 magnetization free energy = -0.668560472767E+03 energy without entropy= -0.668560472767E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8691 2 -38.4202 3 -38.8253 4 -38.8253 5 -37.9134 6 -39.4125 7 -38.6021 8 -38.6021 9 -43.1947 10 -43.1947 11 -43.6260 12 -43.6260 13 -43.7994 14 -43.8796 15 -43.3420 16 -43.3420 17 -98.1114 18 -98.1114 19 -97.8227 20 -97.8227 21 -99.0746 22 -99.0746 23 -98.7099 24 -98.7099 25 -97.1410 26 -96.8593 27 -96.6863 28 -96.6863 29 -98.1087 30 -97.4765 31 -96.4716 32 -96.4716 33 -77.8461 34 -77.8461 35 -77.7139 36 -77.7139 37 -77.7598 38 -77.7598 39 -77.5054 40 -77.5054 41 -77.3225 42 -77.3225 43 -77.3075 44 -77.3075 45 -77.9461 46 -77.9461 47 -77.3797 48 -77.3797 49 -78.9636 50 -79.8222 51 -78.7337 52 -78.7337 53 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0.000E+00 -.577E+02 -.396E-01 0.129E-10 0.156E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15045 8.02780 3.76994 0.004161 0.000000 0.005934 4.53964 8.02780 6.53754 -0.000215 0.000000 -0.003098 5.46146 13.32620 6.30977 0.001442 0.001528 -0.001332 5.46146 2.72940 6.30977 0.001442 -0.001528 -0.001332 1.43074 0.00000 8.12402 -0.003324 0.000000 0.001192 3.03267 0.00000 3.26540 0.000999 0.000000 -0.004617 3.14276 4.77263 4.46623 -0.008075 -0.003066 -0.007331 3.14276 11.28297 4.46623 -0.008075 0.003066 -0.007331 8.88783 11.91486 5.25641 0.001652 0.001246 0.004465 8.88783 4.14074 5.25641 0.001652 -0.001246 0.004465 2.02851 3.48939 1.45322 -0.005278 -0.001425 0.002025 2.02851 12.56621 1.45322 -0.005278 0.001425 0.002025 1.34240 8.02780 1.32777 0.011088 0.000000 0.009330 6.05230 0.00000 1.39826 -0.002444 0.000000 0.001046 6.52088 11.87648 9.30182 0.004421 0.001705 0.008193 6.52088 4.17912 9.30182 0.004421 -0.001705 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4.12433 0.00000 5.94087 -0.006331 0.000000 0.000161 ----------------------------------------------------------------------------------- total drift: 0.041447 -0.000000 0.016579 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6369031292 eV energy without entropy= -677.6369031292 energy(sigma->0) = -677.63690313 d Force = 0.7973188E-04[ 0.578E-04, 0.102E-03] d Energy = 0.1042284E-03-0.245E-04 d Force = 0.5182774E+01[ 0.518E+01, 0.518E+01] d Ewald = 0.5182775E+01-0.137E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9270825E-04 (-0.2661101E-01) number of electron 559.9999999 magnetization augmentation part 34.7473834 magnetization free energy = -0.668560388351E+03 energy without entropy= -0.668560388351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5287506E-03 (-0.6099831E-03) number of electron 559.9999999 magnetization augmentation part 34.7478963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9530 0.9530 free energy = -0.668560917101E+03 energy without entropy= -0.668560917101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2935521E-04 (-0.1478775E-04) number of electron 559.9999999 magnetization augmentation part 34.7475958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4604 1.0367 1.8840 free energy = -0.668560887746E+03 energy without entropy= -0.668560887746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7020783E-05 (-0.9970971E-05) number of electron 559.9999999 magnetization augmentation part 34.7475958 magnetization free energy = -0.668560880725E+03 energy without entropy= -0.668560880725E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8717 2 -38.4220 3 -38.8265 4 -38.8265 5 -37.9101 6 -39.4110 7 -38.6036 8 -38.6036 9 -43.1964 10 -43.1964 11 -43.6243 12 -43.6243 13 -43.7985 14 -43.8787 15 -43.3421 16 -43.3421 17 -98.1111 18 -98.1111 19 -97.8279 20 -97.8279 21 -99.0754 22 -99.0754 23 -98.7081 24 -98.7081 25 -97.1433 26 -96.8603 27 -96.6871 28 -96.6871 29 -98.1075 30 -97.4760 31 -96.4730 32 -96.4730 33 -77.8446 34 -77.8446 35 -77.7145 36 -77.7145 37 -77.7613 38 -77.7613 39 -77.5006 40 -77.5006 41 -77.3322 42 -77.3322 43 -77.3102 44 -77.3102 45 -77.9475 46 -77.9475 47 -77.3811 48 -77.3811 49 -78.9670 50 -79.8206 51 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0.574E+02 -.639E-12 0.577E-14 -.269E-11 0.134E+02 0.000E+00 -.574E+02 -.153E-02 -.719E-11 0.425E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15118 8.02780 3.77087 0.003085 0.000000 0.004806 4.53934 8.02780 6.53886 0.000057 0.000000 -0.004704 5.46240 13.32600 6.30868 0.000549 0.001719 -0.001652 5.46240 2.72960 6.30868 0.000549 -0.001719 -0.001652 1.43038 0.00000 8.12350 -0.005231 0.000000 0.001822 3.03231 0.00000 3.26506 0.001700 0.000000 -0.005849 3.14302 4.77261 4.46624 -0.008962 -0.003531 -0.008812 3.14302 11.28299 4.46624 -0.008962 0.003531 -0.008812 8.88795 11.91465 5.25623 0.001212 0.003895 0.005761 8.88795 4.14095 5.25623 0.001212 -0.003895 0.005761 2.02868 3.48972 1.45288 -0.005220 -0.004022 -0.001226 2.02868 12.56588 1.45288 -0.005220 0.004022 -0.001226 1.34297 8.02780 1.32807 0.018631 0.000000 0.006700 6.05249 0.00000 1.39760 -0.004511 0.000000 0.001752 6.52031 11.87683 9.30185 0.009982 0.001323 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5.48401 0.00000 5.14273 0.005397 0.000000 -0.014529 4.12494 0.00000 5.94069 -0.014878 0.000000 0.000165 ----------------------------------------------------------------------------------- total drift: 0.031045 0.000000 0.034251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6368647815 eV energy without entropy= -677.6368647815 energy(sigma->0) = -677.63686478 d Force =-0.9640817E-04[-0.308E-03, 0.116E-03] d Energy =-0.3834769E-04-0.581E-04 d Force = 0.1036782E+02[ 0.104E+02, 0.104E+02] d Ewald = 0.1036781E+02 0.465E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5446740E-03 (-0.1414168E-01) number of electron 559.9999999 magnetization augmentation part 34.7478924 magnetization free energy = -0.668560343072E+03 energy without entropy= -0.668560343072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2931313E-03 (-0.3244066E-03) number of electron 559.9999999 magnetization augmentation part 34.7476341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9093 0.9093 free energy = -0.668560636203E+03 energy without entropy= -0.668560636203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1543648E-04 (-0.6776453E-05) number of electron 559.9999999 magnetization augmentation part 34.7478052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 1.0492 1.8826 free energy = -0.668560620767E+03 energy without entropy= -0.668560620767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9212599E-06 (-0.4863511E-05) number of electron 559.9999999 magnetization augmentation part 34.7478052 magnetization free energy = -0.668560619846E+03 energy without entropy= -0.668560619846E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8712 2 -38.4226 3 -38.8261 4 -38.8261 5 -37.9106 6 -39.4113 7 -38.6035 8 -38.6035 9 -43.1959 10 -43.1959 11 -43.6248 12 -43.6248 13 -43.7992 14 -43.8786 15 -43.3424 16 -43.3424 17 -98.1111 18 -98.1111 19 -97.8250 20 -97.8250 21 -99.0749 22 -99.0749 23 -98.7092 24 -98.7092 25 -97.1430 26 -96.8612 27 -96.6864 28 -96.6864 29 -98.1081 30 -97.4754 31 -96.4729 32 -96.4729 33 -77.8478 34 -77.8478 35 -77.7140 36 -77.7140 37 -77.7608 38 -77.7608 39 -77.5034 40 -77.5034 41 -77.3256 42 -77.3256 43 -77.3098 44 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----------------------------------------------------------------------------------------------- -.133E+02 0.423E-10 0.576E+02 -.384E-12 0.290E-12 -.254E-11 0.134E+02 0.000E+00 -.576E+02 0.721E-03 0.963E-13 0.819E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15064 8.02780 3.77020 0.004287 0.000000 0.005737 4.53956 8.02780 6.53790 -0.000650 0.000000 -0.003678 5.46172 13.32614 6.30947 0.001538 0.002122 -0.001715 5.46172 2.72946 6.30947 0.001538 -0.002122 -0.001715 1.43064 0.00000 8.12388 -0.003762 0.000000 0.000971 3.03257 0.00000 3.26531 0.001225 0.000000 -0.004800 3.14283 4.77262 4.46624 -0.008487 -0.003396 -0.007824 3.14283 11.28298 4.46624 -0.008487 0.003396 -0.007824 8.88786 11.91480 5.25636 0.001512 0.002509 0.004952 8.88786 4.14080 5.25636 0.001512 -0.002509 0.004952 2.02856 3.48948 1.45312 -0.005252 -0.002632 0.000834 2.02856 12.56612 1.45312 -0.005252 0.002632 0.000834 1.34256 8.02780 1.32785 0.012761 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-0.001768 7.73319 3.06544 3.04774 -0.003737 -0.001043 -0.003964 7.73319 12.99016 3.04774 -0.003737 0.001043 -0.003964 5.48394 0.00000 5.14299 0.003220 0.000000 -0.011172 4.12450 0.00000 5.94082 -0.008743 0.000000 0.000281 ----------------------------------------------------------------------------------- total drift: 0.048943 0.000000 -0.004282 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6369286485 eV energy without entropy= -677.6369286485 energy(sigma->0) = -677.63692865 d Force = 0.6666641E-04[-0.910E-04, 0.224E-03] d Energy = 0.6386698E-04 0.280E-05 d Force =-0.7541260E+01[-0.754E+01,-0.754E+01] d Ewald =-0.7541259E+01-0.933E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4927426E-03 (-0.1591279E-01) number of electron 559.9999999 magnetization augmentation part 34.7482899 magnetization free energy = -0.668561113509E+03 energy without entropy= -0.668561113509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3429879E-03 (-0.3865136E-03) number of electron 559.9999999 magnetization augmentation part 34.7481845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9890 0.9890 free energy = -0.668561456497E+03 energy without entropy= -0.668561456497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1990787E-04 (-0.8657910E-05) number of electron 559.9999999 magnetization augmentation part 34.7481802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 1.0748 1.7749 free energy = -0.668561436589E+03 energy without entropy= -0.668561436589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4346337E-05 (-0.4717914E-05) number of electron 559.9999999 magnetization augmentation part 34.7481802 magnetization free energy = -0.668561432243E+03 energy without entropy= -0.668561432243E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8712 2 -38.4201 3 -38.8270 4 -38.8270 5 -37.9112 6 -39.4115 7 -38.6032 8 -38.6032 9 -43.1966 10 -43.1966 11 -43.6239 12 -43.6239 13 -43.7995 14 -43.8803 15 -43.3441 16 -43.3441 17 -98.1115 18 -98.1115 19 -97.8244 20 -97.8244 21 -99.0746 22 -99.0746 23 -98.7098 24 -98.7098 25 -97.1427 26 -96.8596 27 -96.6866 28 -96.6866 29 -98.1087 30 -97.4754 31 -96.4723 32 -96.4723 33 -77.8534 34 -77.8534 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117 -41.6143 118 -41.6143 119 -41.4482 120 -41.4482 121 -42.4413 122 -42.4413 123 -42.9839 124 -42.9839 125 -42.8658 126 -42.8658 127 -42.4089 128 -42.4089 129 -42.4191 130 -42.3567 E-fermi : -3.1976 XC(G=0): -4.2238 alpha+bet : -3.3226 Fermi energy: -3.1975844253 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1358 2.00000 2 -31.5933 2.00000 3 -31.5531 2.00000 4 -31.5524 2.00000 5 -31.3577 2.00000 6 -31.3576 2.00000 7 -31.1437 2.00000 8 -30.6393 2.00000 9 -27.5420 2.00000 10 -27.5323 2.00000 11 -27.0658 2.00000 12 -27.0591 2.00000 13 -26.4990 2.00000 14 -26.4988 2.00000 15 -26.1790 2.00000 16 -26.1783 2.00000 17 -24.4603 2.00000 18 -24.3714 2.00000 19 -24.1462 2.00000 20 -24.1422 2.00000 21 -24.0577 2.00000 22 -24.0442 2.00000 23 -23.7265 2.00000 24 -23.7258 2.00000 25 -23.6637 2.00000 26 -23.5876 2.00000 27 -23.5109 2.00000 28 -23.4935 2.00000 29 -23.4189 2.00000 30 -23.3694 2.00000 31 -23.3012 2.00000 32 -23.2929 2.00000 33 -23.2639 2.00000 34 -23.2493 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0.573E+00 0.854E-04 -.286E-12 0.213E-03 ----------------------------------------------------------------------------------------------- -.132E+02 0.319E-10 0.575E+02 -.145E-11 -.441E-12 -.323E-11 0.132E+02 0.000E+00 -.575E+02 0.200E-01 -.105E-13 0.134E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15123 8.02780 3.77095 0.002876 0.000000 0.005111 4.53933 8.02780 6.53880 -0.000915 0.000000 -0.002617 5.46242 13.32603 6.30866 0.000627 0.001158 -0.001557 5.46242 2.72957 6.30866 0.000627 -0.001158 -0.001557 1.43033 0.00000 8.12351 -0.004181 0.000000 0.001032 3.03233 0.00000 3.26499 0.000898 0.000000 -0.005111 3.14290 4.77256 4.46613 -0.007945 -0.002815 -0.007573 3.14290 11.28304 4.46613 -0.007945 0.002815 -0.007573 8.88798 11.91468 5.25630 0.001277 0.001970 0.004688 8.88798 4.14092 5.25630 0.001277 -0.001970 0.004688 2.02861 3.48968 1.45289 -0.004010 -0.004041 -0.002374 2.02861 12.56592 1.45289 -0.004010 0.004041 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2.45252 8.02780 3.67157 0.006197 0.000000 0.002472 3.70456 8.02780 2.65292 0.001677 0.000000 0.011689 8.32329 0.00000 0.06130 0.008948 0.000000 0.000433 7.15804 0.00000 21.94863 0.007231 0.000000 -0.007049 5.83136 0.00000 9.61986 -0.004259 0.000000 0.001180 4.38145 0.00000 10.17728 -0.004177 0.000000 -0.005317 1.76290 2.26469 3.97371 0.003987 0.005521 -0.016572 1.76290 13.79091 3.97371 0.003987 -0.005521 -0.016572 0.42523 2.40201 3.10195 0.010695 0.001580 -0.006779 0.42523 13.65359 3.10195 0.010695 -0.001580 -0.006779 4.43470 5.60222 0.67406 0.002620 -0.000621 0.000805 4.43470 10.45338 0.67406 0.002620 0.000621 0.000805 5.26235 6.68378 1.32147 0.002477 0.000742 -0.002567 5.26235 9.37182 1.32147 0.002477 -0.000742 -0.002567 1.72454 1.47709 22.93255 0.002550 0.010069 -0.002447 1.72454 14.57851 22.93255 0.002550 -0.010069 -0.002447 3.25438 1.88410 0.09116 -0.007198 0.009044 0.000304 3.25438 14.17150 0.09116 -0.007198 -0.009044 0.000304 8.00694 1.86471 4.00629 -0.004464 -0.005894 -0.000673 8.00694 14.19089 4.00629 -0.004464 0.005894 -0.000673 7.73321 3.06529 3.04766 -0.003035 -0.001120 -0.003510 7.73321 12.99031 3.04766 -0.003035 0.001120 -0.003510 5.48405 0.00000 5.14257 0.002779 0.000000 -0.007768 4.12482 0.00000 5.94069 -0.004191 0.000000 0.001592 ----------------------------------------------------------------------------------- total drift: 0.042105 0.000000 0.021279 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6373255725 eV energy without entropy= -677.6373255725 energy(sigma->0) = -677.63732557 d Force = 0.3989771E-03[ 0.210E-03, 0.588E-03] d Energy = 0.3969241E-03 0.205E-05 d Force = 0.6998567E+01[ 0.700E+01, 0.700E+01] d Ewald = 0.6998565E+01 0.176E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000397 1 .order -0.000399 -0.000588 -0.000210 (g-gl).g = 0.132E-02 g.g = 0.171E-02 gl.gl = 0.122E-02 g(Force) = 0.171E-02 g(Stress)= 0.000E+00 ortho = 0.289E-03 gamma = 1.07678 trial = 0.29045 opt step = 0.45132 (harmonic = 0.45132) maximal distance =0.00249582 next E = -677.637386 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2334386E-03 (-0.4916914E-02) number of electron 559.9999999 magnetization augmentation part 34.7483487 magnetization free energy = -0.668561670028E+03 energy without entropy= -0.668561670028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1051008E-03 (-0.1224879E-03) number of electron 559.9999999 magnetization augmentation part 34.7483137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0140 1.0140 free energy = -0.668561775129E+03 energy without entropy= -0.668561775129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5932576E-05 (-0.2900606E-05) number of electron 559.9999999 magnetization augmentation part 34.7483137 magnetization free energy = -0.668561769196E+03 energy without entropy= -0.668561769196E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8712 2 -38.4186 3 -38.8276 4 -38.8276 5 -37.9116 6 -39.4116 7 -38.6031 8 -38.6031 9 -43.1970 10 -43.1970 11 -43.6234 12 -43.6234 13 -43.7997 14 -43.8812 15 -43.3450 16 -43.3450 17 -98.1119 18 -98.1119 19 -97.8242 20 -97.8242 21 -99.0748 22 -99.0748 23 -98.7098 24 -98.7098 25 -97.1426 26 -96.8583 27 -96.6866 28 -96.6866 29 -98.1091 30 -97.4754 31 -96.4719 32 -96.4719 33 -77.8586 34 -77.8586 35 -77.7114 36 -77.7114 37 -77.7595 38 -77.7595 39 -77.5084 40 -77.5084 41 -77.3195 42 -77.3195 43 -77.3077 44 -77.3077 45 -77.9485 46 -77.9485 47 -77.3738 48 -77.3738 49 -78.9670 50 -79.8205 51 -78.7350 52 -78.7350 53 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0.00000 295 2.8561 0.00000 296 2.9605 0.00000 297 3.0131 0.00000 298 3.0759 0.00000 299 3.1268 0.00000 300 3.1443 0.00000 301 3.1466 0.00000 302 3.1702 0.00000 303 3.1860 0.00000 304 3.2633 0.00000 305 3.3212 0.00000 306 3.3373 0.00000 307 3.4092 0.00000 308 3.4429 0.00000 309 3.4436 0.00000 310 3.5192 0.00000 311 3.5597 0.00000 312 3.5615 0.00000 313 3.6081 0.00000 314 3.6405 0.00000 315 3.6662 0.00000 316 3.7174 0.00000 317 3.7232 0.00000 318 3.7421 0.00000 319 3.8048 0.00000 320 3.8125 0.00000 321 3.8824 0.00000 322 3.8865 0.00000 323 3.9318 0.00000 324 3.9456 0.00000 325 3.9786 0.00000 326 4.0480 0.00000 327 4.0553 0.00000 328 4.0823 0.00000 329 4.0967 0.00000 330 4.1077 0.00000 331 4.1403 0.00000 332 4.1487 0.00000 333 4.1868 0.00000 334 4.2122 0.00000 335 4.2846 0.00000 336 4.2888 0.00000 337 4.3043 0.00000 338 4.3136 0.00000 339 4.3219 0.00000 340 4.3349 0.00000 341 4.3736 0.00000 342 4.3964 0.00000 343 4.4465 0.00000 344 4.4629 0.00000 345 4.4730 0.00000 346 4.4857 0.00000 347 4.5386 0.00000 348 4.5992 0.00000 349 4.6004 0.00000 350 4.6277 0.00000 351 4.6523 0.00000 352 4.6581 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1359 2.00000 2 -31.5932 2.00000 3 -31.5537 2.00000 4 -31.5530 2.00000 5 -31.3575 2.00000 6 -31.3574 2.00000 7 -31.1423 2.00000 8 -30.6397 2.00000 9 -27.5427 2.00000 10 -27.5330 2.00000 11 -27.0651 2.00000 12 -27.0584 2.00000 13 -26.4995 2.00000 14 -26.4993 2.00000 15 -26.1801 2.00000 16 -26.1794 2.00000 17 -24.4609 2.00000 18 -24.3715 2.00000 19 -24.1533 2.00000 20 -24.1491 2.00000 21 -24.0514 2.00000 22 -24.0382 2.00000 23 -23.7218 2.00000 24 -23.7204 2.00000 25 -23.6642 2.00000 26 -23.5882 2.00000 27 -23.5119 2.00000 28 -23.4947 2.00000 29 -23.4194 2.00000 30 -23.3703 2.00000 31 -23.3024 2.00000 32 -23.2938 2.00000 33 -23.2636 2.00000 34 -23.2474 2.00000 35 -23.2471 2.00000 36 -23.1692 2.00000 37 -23.0449 2.00000 38 -23.0402 2.00000 39 -23.0390 2.00000 40 -22.9857 2.00000 41 -22.9849 2.00000 42 -22.8611 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0.361E-02 0.183E-10 0.106E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15156 8.02780 3.77137 0.002425 0.000000 0.004079 4.53920 8.02780 6.53930 -0.001479 0.000000 -0.001935 5.46281 13.32597 6.30821 -0.000096 0.001402 -0.001025 5.46281 2.72963 6.30821 -0.000096 -0.001402 -0.001025 1.43016 0.00000 8.12331 -0.004039 0.000000 0.001696 3.03220 0.00000 3.26482 0.000784 0.000000 -0.005120 3.14294 4.77252 4.46608 -0.007832 -0.002573 -0.007102 3.14294 11.28308 4.46608 -0.007832 0.002573 -0.007102 8.88804 11.91462 5.25627 0.001218 0.001589 0.004787 8.88804 4.14098 5.25627 0.001218 -0.001589 0.004787 2.02864 3.48980 1.45276 -0.003306 -0.004797 -0.003739 2.02864 12.56580 1.45276 -0.003306 0.004797 -0.003739 1.34348 8.02780 1.32838 0.015449 0.000000 0.003218 6.05250 0.00000 1.39736 -0.001462 0.000000 0.001629 6.52021 11.87702 9.30206 0.011271 0.002322 0.008524 6.52021 4.17858 9.30206 0.011271 -0.002322 0.008524 8.43812 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5.94062 -0.001840 0.000000 0.002459 ----------------------------------------------------------------------------------- total drift: 0.034766 0.000000 0.011046 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6374320934 eV energy without entropy= -677.6374320934 energy(sigma->0) = -677.63743209 d Force = 0.8821181E-04[ 0.603E-04, 0.116E-03] d Energy = 0.1065209E-03-0.183E-04 d Force = 0.3876586E+01[ 0.388E+01, 0.388E+01] d Ewald = 0.3876586E+01 0.653E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4780509E-04 (-0.1944568E-01) number of electron 559.9999999 magnetization augmentation part 34.7486880 magnetization free energy = -0.668561822934E+03 energy without entropy= -0.668561822934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4046710E-03 (-0.4687191E-03) number of electron 559.9999999 magnetization augmentation part 34.7486220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0144 1.0144 free energy = -0.668562227605E+03 energy without entropy= -0.668562227605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2229369E-04 (-0.1154683E-04) number of electron 559.9999999 magnetization augmentation part 34.7486216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 1.0719 1.7769 free energy = -0.668562205311E+03 energy without entropy= -0.668562205311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4395326E-05 (-0.5905278E-05) number of electron 559.9999999 magnetization augmentation part 34.7486216 magnetization free energy = -0.668562200916E+03 energy without entropy= -0.668562200916E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8715 2 -38.4150 3 -38.8291 4 -38.8291 5 -37.9124 6 -39.4119 7 -38.6028 8 -38.6028 9 -43.1981 10 -43.1981 11 -43.6218 12 -43.6218 13 -43.8000 14 -43.8835 15 -43.3475 16 -43.3475 17 -98.1127 18 -98.1127 19 -97.8225 20 -97.8225 21 -99.0743 22 -99.0743 23 -98.7108 24 -98.7108 25 -97.1421 26 -96.8565 27 -96.6871 28 -96.6871 29 -98.1102 30 -97.4751 31 -96.4711 32 -96.4711 33 -77.8656 34 -77.8656 35 -77.7102 36 -77.7102 37 -77.7580 38 -77.7580 39 -77.5123 40 -77.5123 41 -77.3163 42 -77.3163 43 -77.3063 44 -77.3063 45 -77.9516 46 -77.9516 47 -77.3677 48 -77.3677 49 -78.9670 50 -79.8203 51 -78.7350 52 -78.7350 53 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-.573E+02 0.229E-01 -.447E-11 0.327E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15221 8.02780 3.77220 0.001396 0.000000 0.003690 4.53895 8.02780 6.54030 -0.002026 0.000000 -0.000251 5.46358 13.32584 6.30732 -0.001279 0.001454 -0.001929 5.46358 2.72976 6.30732 -0.001279 -0.001454 -0.001929 1.42981 0.00000 8.12291 -0.004028 0.000000 0.001032 3.03193 0.00000 3.26447 -0.000124 0.000000 -0.004628 3.14301 4.77245 4.46597 -0.007120 -0.001795 -0.006728 3.14301 11.28315 4.46597 -0.007120 0.001795 -0.006728 8.88816 11.91448 5.25621 0.001103 0.000719 0.004698 8.88816 4.14112 5.25621 0.001103 -0.000719 0.004698 2.02869 3.49002 1.45250 -0.001927 -0.006425 -0.007458 2.02869 12.56558 1.45250 -0.001927 0.006425 -0.007458 1.34414 8.02780 1.32875 0.017612 0.000000 -0.000659 6.05261 0.00000 1.39685 -0.000318 0.000000 0.001761 6.51985 11.87733 9.30222 0.015163 0.002185 0.008360 6.51985 4.17827 9.30222 0.015163 -0.002185 0.008360 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4.12534 0.00000 5.94048 0.003262 0.000000 0.003918 ----------------------------------------------------------------------------------- total drift: 0.023417 -0.000000 0.021009 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6374021775 eV energy without entropy= -677.6374021775 energy(sigma->0) = -677.63740218 d Force =-0.6870765E-04[-0.258E-03, 0.121E-03] d Energy =-0.2991592E-04-0.388E-04 d Force = 0.7754467E+01[ 0.776E+01, 0.775E+01] d Ewald = 0.7754468E+01-0.164E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4470945E-03 (-0.9064371E-02) number of electron 559.9999999 magnetization augmentation part 34.7483795 magnetization free energy = -0.668561758217E+03 energy without entropy= -0.668561758217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1957145E-03 (-0.2186641E-03) number of electron 559.9999999 magnetization augmentation part 34.7484454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9737 0.9737 free energy = -0.668561953931E+03 energy without entropy= -0.668561953931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1017626E-04 (-0.4747077E-05) number of electron 559.9999999 magnetization augmentation part 34.7484227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 1.0911 1.7315 free energy = -0.668561943755E+03 energy without entropy= -0.668561943755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1044231E-05 (-0.2481281E-05) number of electron 559.9999999 magnetization augmentation part 34.7484227 magnetization free energy = -0.668561942711E+03 energy without entropy= -0.668561942711E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8712 2 -38.4157 3 -38.8286 4 -38.8286 5 -37.9126 6 -39.4120 7 -38.6028 8 -38.6028 9 -43.1976 10 -43.1976 11 -43.6224 12 -43.6224 13 -43.7998 14 -43.8828 15 -43.3465 16 -43.3465 17 -98.1129 18 -98.1129 19 -97.8235 20 -97.8235 21 -99.0746 22 -99.0746 23 -98.7101 24 -98.7101 25 -97.1418 26 -96.8572 27 -96.6872 28 -96.6872 29 -98.1102 30 -97.4752 31 -96.4712 32 -96.4712 33 -77.8616 34 -77.8616 35 -77.7112 36 -77.7112 37 -77.7603 38 -77.7603 39 -77.5103 40 -77.5103 41 -77.3167 42 -77.3167 43 -77.3070 44 -77.3070 45 -77.9496 46 -77.9496 47 -77.3715 48 -77.3715 49 -78.9682 50 -79.8199 51 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0.270E-12 0.192E-12 0.277E-12 0.131E+02 0.000E+00 -.574E+02 -.114E-01 -.226E-11 0.361E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15177 8.02780 3.77163 0.002153 0.000000 0.004382 4.53912 8.02780 6.53962 -0.001844 0.000000 -0.001188 5.46306 13.32593 6.30793 -0.000146 0.001166 -0.001453 5.46306 2.72967 6.30793 -0.000146 -0.001166 -0.001453 1.43005 0.00000 8.12318 -0.004319 0.000000 0.001229 3.03211 0.00000 3.26471 0.000558 0.000000 -0.004803 3.14296 4.77250 4.46604 -0.007597 -0.002120 -0.006982 3.14296 11.28310 4.46604 -0.007597 0.002120 -0.006982 8.88808 11.91457 5.25625 0.001346 0.000661 0.004906 8.88808 4.14103 5.25625 0.001346 -0.000661 0.004906 2.02865 3.48987 1.45268 -0.002833 -0.005187 -0.005076 2.02865 12.56573 1.45268 -0.002833 0.005187 -0.005076 1.34369 8.02780 1.32850 0.015985 0.000000 0.002074 6.05254 0.00000 1.39720 -0.001294 0.000000 0.001553 6.52010 11.87712 9.30211 0.012188 0.001881 0.008812 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5.48416 0.00000 5.14219 0.002387 0.000000 -0.004141 4.12510 0.00000 5.94058 -0.000194 0.000000 0.002950 ----------------------------------------------------------------------------------- total drift: 0.030050 0.000000 -0.006706 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6374586690 eV energy without entropy= -677.6374586690 energy(sigma->0) = -677.63745867 d Force = 0.6196922E-04[-0.519E-04, 0.176E-03] d Energy = 0.5649153E-04 0.548E-05 d Force =-0.5284646E+01[-0.528E+01,-0.529E+01] d Ewald =-0.5284646E+01 0.603E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5392280E-03 (-0.1981241E-01) number of electron 560.0000000 magnetization augmentation part 34.7497444 magnetization free energy = -0.668562482983E+03 energy without entropy= -0.668562482983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4217553E-03 (-0.4743068E-03) number of electron 560.0000000 magnetization augmentation part 34.7492875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9082 0.9082 free energy = -0.668562904738E+03 energy without entropy= -0.668562904738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2295624E-04 (-0.1052789E-04) number of electron 560.0000000 magnetization augmentation part 34.7493696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 1.0214 1.9193 free energy = -0.668562881782E+03 energy without entropy= -0.668562881782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3400986E-05 (-0.8872148E-05) number of electron 560.0000000 magnetization augmentation part 34.7493696 magnetization free energy = -0.668562878381E+03 energy without entropy= -0.668562878381E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8719 2 -38.4162 3 -38.8291 4 -38.8291 5 -37.9117 6 -39.4123 7 -38.6036 8 -38.6036 9 -43.1980 10 -43.1980 11 -43.6232 12 -43.6232 13 -43.8006 14 -43.8834 15 -43.3477 16 -43.3477 17 -98.1131 18 -98.1131 19 -97.8202 20 -97.8202 21 -99.0743 22 -99.0743 23 -98.7120 24 -98.7120 25 -97.1417 26 -96.8578 27 -96.6866 28 -96.6866 29 -98.1111 30 -97.4758 31 -96.4718 32 -96.4718 33 -77.8602 34 -77.8602 35 -77.7145 36 -77.7145 37 -77.7572 38 -77.7572 39 -77.5095 40 -77.5095 41 -77.3177 42 -77.3177 43 -77.3037 44 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----------------------------------------------------------------------------------------------- -.131E+02 -.279E-10 0.574E+02 0.193E-11 0.322E-12 0.436E-11 0.131E+02 0.000E+00 -.573E+02 0.162E-01 0.689E-11 -.873E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15242 8.02780 3.77250 0.001184 0.000000 0.003906 4.53885 8.02780 6.54056 -0.002286 0.000000 -0.000534 5.46380 13.32582 6.30705 -0.002078 0.002006 -0.000741 5.46380 2.72978 6.30705 -0.002078 -0.002006 -0.000741 1.42965 0.00000 8.12281 -0.004253 0.000000 0.001559 3.03187 0.00000 3.26430 -0.000363 0.000000 -0.004100 3.14292 4.77240 4.46583 -0.006264 -0.001500 -0.005610 3.14292 11.28320 4.46583 -0.006264 0.001500 -0.005610 8.88822 11.91446 5.25626 0.001288 0.000798 0.002581 8.88822 4.14114 5.25626 0.001288 -0.000798 0.002581 2.02867 3.49001 1.45236 -0.001607 -0.005744 -0.006396 2.02867 12.56559 1.45236 -0.001607 0.005744 -0.006396 1.34456 8.02780 1.32888 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0.000000 -0.005627 3.70539 8.02780 2.65406 0.004982 0.000000 0.008674 8.32394 0.00000 0.06107 0.006738 0.000000 0.000233 7.15904 0.00000 21.94795 0.007492 0.000000 -0.004767 5.83140 0.00000 9.61973 -0.004411 0.000000 0.001705 4.38081 0.00000 10.17580 0.005525 0.000000 -0.001882 1.76294 2.26532 3.97305 0.007310 0.003648 -0.010726 1.76294 13.79028 3.97305 0.007310 -0.003648 -0.010726 0.42544 2.40249 3.10113 0.022199 0.000711 -0.006912 0.42544 13.65311 3.10113 0.022199 -0.000711 -0.006912 4.43572 5.60262 0.67496 0.001473 -0.003928 0.000013 4.43572 10.45298 0.67496 0.001473 0.003928 0.000013 5.26332 6.68435 1.32139 0.010229 0.003652 0.006752 5.26332 9.37125 1.32139 0.010229 -0.003652 0.006752 1.72461 1.47719 22.93237 0.000923 0.001484 -0.002674 1.72461 14.57841 22.93237 0.000923 -0.001484 -0.002674 3.25459 1.88443 0.09076 0.000578 0.001729 0.001463 3.25459 14.17117 0.09076 0.000578 -0.001729 0.001463 8.00747 1.86429 4.00581 -0.002342 -0.001896 -0.000734 8.00747 14.19131 4.00581 -0.002342 0.001896 -0.000734 7.73321 3.06499 3.04746 0.001466 -0.001676 0.001164 7.73321 12.99061 3.04746 0.001466 0.001676 0.001164 5.48431 0.00000 5.14168 0.001081 0.000000 -0.000223 4.12544 0.00000 5.94049 0.005149 0.000000 0.003786 ----------------------------------------------------------------------------------- total drift: 0.030535 -0.000000 0.024846 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6378957230 eV energy without entropy= -677.6378957230 energy(sigma->0) = -677.63789572 d Force = 0.4098815E-03[ 0.226E-03, 0.594E-03] d Energy = 0.4370539E-03-0.272E-04 d Force = 0.7132448E+01[ 0.713E+01, 0.713E+01] d Ewald = 0.7132449E+01-0.114E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000437 1 .order -0.000410 -0.000594 -0.000226 (g-gl).g = 0.169E-02 g.g = 0.167E-02 gl.gl = 0.171E-02 g(Force) = 0.167E-02 g(Stress)= 0.000E+00 ortho = 0.237E-03 gamma = 0.98597 trial = 0.31196 opt step = 0.50343 (harmonic = 0.50343) maximal distance =0.00295454 next E = -677.637938 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2983701E-03 (-0.7532955E-02) number of electron 560.0000000 magnetization augmentation part 34.7502086 magnetization free energy = -0.668563180152E+03 energy without entropy= -0.668563180152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1616577E-03 (-0.1876044E-03) number of electron 560.0000000 magnetization augmentation part 34.7498790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9271 0.9271 free energy = -0.668563341810E+03 energy without entropy= -0.668563341810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8501527E-05 (-0.4408558E-05) number of electron 560.0000000 magnetization augmentation part 34.7498790 magnetization free energy = -0.668563333308E+03 energy without entropy= -0.668563333308E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8723 2 -38.4162 3 -38.8293 4 -38.8293 5 -37.9112 6 -39.4125 7 -38.6040 8 -38.6040 9 -43.1982 10 -43.1982 11 -43.6236 12 -43.6236 13 -43.8011 14 -43.8838 15 -43.3483 16 -43.3483 17 -98.1131 18 -98.1131 19 -97.8209 20 -97.8209 21 -99.0745 22 -99.0745 23 -98.7121 24 -98.7121 25 -97.1417 26 -96.8573 27 -96.6860 28 -96.6860 29 -98.1116 30 -97.4763 31 -96.4720 32 -96.4720 33 -77.8615 34 -77.8615 35 -77.7148 36 -77.7148 37 -77.7578 38 -77.7578 39 -77.5093 40 -77.5093 41 -77.3133 42 -77.3133 43 -77.3026 44 -77.3026 45 -77.9509 46 -77.9509 47 -77.3725 48 -77.3725 49 -78.9659 50 -79.8204 51 -78.7353 52 -78.7353 53 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144 -9.4244 2.00000 145 -9.4147 2.00000 146 -9.3283 2.00000 147 -9.1930 2.00000 148 -9.1844 2.00000 149 -9.1071 2.00000 150 -9.0836 2.00000 151 -9.0665 2.00000 152 -9.0193 2.00000 153 -8.9573 2.00000 154 -8.8817 2.00000 155 -8.8536 2.00000 156 -8.8450 2.00000 157 -8.8308 2.00000 158 -8.7124 2.00000 159 -8.6650 2.00000 160 -8.4933 2.00000 161 -8.4468 2.00000 162 -8.4052 2.00000 163 -8.1614 2.00000 164 -8.0239 2.00000 165 -7.9871 2.00000 166 -7.7216 2.00000 167 -7.6018 2.00000 168 -7.6011 2.00000 169 -7.5433 2.00000 170 -7.4737 2.00000 171 -7.4398 2.00000 172 -7.3544 2.00000 173 -7.2742 2.00000 174 -7.2433 2.00000 175 -7.2040 2.00000 176 -7.1893 2.00000 177 -7.1428 2.00000 178 -7.1011 2.00000 179 -7.0956 2.00000 180 -7.0786 2.00000 181 -7.0340 2.00000 182 -6.9833 2.00000 183 -6.9777 2.00000 184 -6.8895 2.00000 185 -6.8242 2.00000 186 -6.7637 2.00000 187 -6.7612 2.00000 188 -6.7448 2.00000 189 -6.7297 2.00000 190 -6.6568 2.00000 191 -6.6348 2.00000 192 -6.5644 2.00000 193 -6.4930 2.00000 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0.00000 295 2.8522 0.00000 296 2.9605 0.00000 297 3.0131 0.00000 298 3.0752 0.00000 299 3.1262 0.00000 300 3.1435 0.00000 301 3.1436 0.00000 302 3.1697 0.00000 303 3.1840 0.00000 304 3.2612 0.00000 305 3.3184 0.00000 306 3.3375 0.00000 307 3.4061 0.00000 308 3.4433 0.00000 309 3.4440 0.00000 310 3.5190 0.00000 311 3.5520 0.00000 312 3.5563 0.00000 313 3.6074 0.00000 314 3.6399 0.00000 315 3.6660 0.00000 316 3.7158 0.00000 317 3.7231 0.00000 318 3.7421 0.00000 319 3.8022 0.00000 320 3.8107 0.00000 321 3.8813 0.00000 322 3.8859 0.00000 323 3.9283 0.00000 324 3.9432 0.00000 325 3.9785 0.00000 326 4.0473 0.00000 327 4.0545 0.00000 328 4.0821 0.00000 329 4.0950 0.00000 330 4.1066 0.00000 331 4.1392 0.00000 332 4.1474 0.00000 333 4.1850 0.00000 334 4.2114 0.00000 335 4.2828 0.00000 336 4.2879 0.00000 337 4.3030 0.00000 338 4.3124 0.00000 339 4.3205 0.00000 340 4.3355 0.00000 341 4.3729 0.00000 342 4.3940 0.00000 343 4.4452 0.00000 344 4.4638 0.00000 345 4.4726 0.00000 346 4.4851 0.00000 347 4.5379 0.00000 348 4.5966 0.00000 349 4.5986 0.00000 350 4.6266 0.00000 351 4.6497 0.00000 352 4.6567 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1368 2.00000 2 -31.5942 2.00000 3 -31.5554 2.00000 4 -31.5547 2.00000 5 -31.3582 2.00000 6 -31.3582 2.00000 7 -31.1398 2.00000 8 -30.6394 2.00000 9 -27.5442 2.00000 10 -27.5344 2.00000 11 -27.0621 2.00000 12 -27.0553 2.00000 13 -26.5011 2.00000 14 -26.5009 2.00000 15 -26.1895 2.00000 16 -26.1888 2.00000 17 -24.4597 2.00000 18 -24.3733 2.00000 19 -24.1529 2.00000 20 -24.1488 2.00000 21 -24.0545 2.00000 22 -24.0414 2.00000 23 -23.7263 2.00000 24 -23.7250 2.00000 25 -23.6618 2.00000 26 -23.5894 2.00000 27 -23.5141 2.00000 28 -23.4957 2.00000 29 -23.4201 2.00000 30 -23.3718 2.00000 31 -23.3017 2.00000 32 -23.2934 2.00000 33 -23.2620 2.00000 34 -23.2474 2.00000 35 -23.2471 2.00000 36 -23.1694 2.00000 37 -23.0440 2.00000 38 -23.0378 2.00000 39 -23.0369 2.00000 40 -22.9845 2.00000 41 -22.9837 2.00000 42 -22.8620 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241 -5.0183 2.00000 242 -5.0183 2.00000 243 -4.8735 2.00000 244 -4.8706 2.00000 245 -4.8086 2.00000 246 -4.8023 2.00000 247 -4.7734 2.00000 248 -4.7330 2.00000 249 -4.7041 2.00000 250 -4.7011 2.00000 251 -4.6830 2.00000 252 -4.6667 2.00000 253 -4.6136 2.00000 254 -4.5872 2.00000 255 -4.5822 2.00000 256 -4.4663 2.00000 257 -4.4491 2.00000 258 -4.4369 2.00000 259 -4.4031 2.00000 260 -4.3293 2.00000 261 -4.3037 2.00000 262 -4.2536 2.00000 263 -4.2444 2.00000 264 -4.1961 2.00000 265 -4.1840 2.00000 266 -4.1677 2.00000 267 -4.1651 2.00000 268 -4.1340 2.00000 269 -4.1290 2.00000 270 -4.1179 2.00000 271 -4.1080 2.00000 272 -4.0444 2.00000 273 -3.9860 2.00000 274 -3.9709 2.00000 275 -3.8164 2.00000 276 -3.8100 2.00000 277 -3.6648 2.00000 278 -3.6610 2.00000 279 -3.6209 2.00000 280 -3.4714 2.00000 281 0.8645 0.00000 282 0.9519 0.00000 283 1.3862 0.00000 284 1.4471 0.00000 285 1.7480 0.00000 286 1.8100 0.00000 287 1.8746 0.00000 288 1.9160 0.00000 289 2.1692 0.00000 290 2.2238 0.00000 291 2.3157 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0.000E+00 -.573E+02 0.396E-01 0.323E-12 -.161E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15282 8.02780 3.77303 -0.000014 0.000000 0.002997 4.53868 8.02780 6.54113 -0.001898 0.000000 -0.000408 5.46425 13.32576 6.30651 -0.002383 0.002283 -0.000434 5.46425 2.72984 6.30651 -0.002383 -0.002283 -0.000434 1.42941 0.00000 8.12259 -0.003848 0.000000 0.001832 3.03171 0.00000 3.26405 -0.000521 0.000000 -0.003666 3.14290 4.77234 4.46570 -0.005584 -0.001158 -0.004752 3.14290 11.28326 4.46570 -0.005584 0.001158 -0.004752 8.88830 11.91438 5.25627 0.001385 0.000961 0.001669 8.88830 4.14122 5.25627 0.001385 -0.000961 0.001669 2.02867 3.49009 1.45216 -0.000645 -0.005898 -0.006603 2.02867 12.56551 1.45216 -0.000645 0.005898 -0.006603 1.34509 8.02780 1.32912 0.009545 0.000000 -0.002853 6.05268 0.00000 1.39645 0.000016 0.000000 0.001533 6.51983 11.87765 9.30257 0.004838 0.002407 0.008713 6.51983 4.17795 9.30257 0.004838 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0.002601 4.12564 0.00000 5.94043 0.008102 0.000000 0.004698 ----------------------------------------------------------------------------------- total drift: 0.023161 0.000000 0.004152 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6380445858 eV energy without entropy= -677.6380445858 energy(sigma->0) = -677.63804459 d Force = 0.1180852E-03[ 0.975E-04, 0.139E-03] d Energy = 0.1488629E-03-0.308E-04 d Force = 0.4378657E+01[ 0.438E+01, 0.438E+01] d Ewald = 0.4378657E+01 0.405E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5779505E-04 (-0.2963703E-01) number of electron 560.0000000 magnetization augmentation part 34.7516320 magnetization free energy = -0.668563399605E+03 energy without entropy= -0.668563399605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6064408E-03 (-0.6989119E-03) number of electron 560.0000000 magnetization augmentation part 34.7510441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9450 0.9450 free energy = -0.668564006046E+03 energy without entropy= -0.668564006046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2972772E-04 (-0.1715546E-04) number of electron 560.0000000 magnetization augmentation part 34.7511367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 1.0223 1.9228 free energy = -0.668563976318E+03 energy without entropy= -0.668563976318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2625224E-05 (-0.1287118E-04) number of electron 560.0000000 magnetization augmentation part 34.7512926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 2.1596 0.9222 0.9222 free energy = -0.668563973693E+03 energy without entropy= -0.668563973693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8576826E-06 (-0.2300104E-05) number of electron 560.0000000 magnetization augmentation part 34.7512926 magnetization free energy = -0.668563972835E+03 energy without entropy= -0.668563972835E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test 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0.42614 13.65261 3.10019 -0.007833 0.000056 -0.000589 4.43676 5.60294 0.67586 0.002444 0.001115 -0.001729 4.43676 10.45266 0.67586 0.002444 -0.001115 -0.001729 5.26440 6.68494 1.32137 0.013156 0.005651 0.009525 5.26440 9.37066 1.32137 0.013156 -0.005651 0.009525 1.72474 1.47743 22.93216 -0.006237 -0.016084 -0.002891 1.72474 14.57817 22.93216 -0.006237 0.016084 -0.002891 3.25469 1.88486 0.09037 0.015719 -0.009941 0.003932 3.25469 14.17074 0.09037 0.015719 0.009941 0.003932 8.00791 1.86374 4.00535 0.003999 0.011894 -0.002560 8.00791 14.19186 4.00535 0.003999 -0.011894 -0.002560 7.73319 3.06467 3.04723 0.008599 -0.002503 0.009093 7.73319 12.99093 3.04723 0.008599 0.002503 0.009093 5.48460 0.00000 5.14075 -0.001356 0.000000 0.007980 4.12605 0.00000 5.94033 0.014717 0.000000 0.006003 ----------------------------------------------------------------------------------- total drift: 0.032611 0.000000 -0.010357 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6380719539 eV energy without entropy= -677.6380719539 energy(sigma->0) = -677.63807195 d Force = 0.2059230E-04[-0.154E-03, 0.195E-03] d Energy = 0.2736802E-04-0.678E-05 d Force = 0.8759146E+01[ 0.876E+01, 0.876E+01] d Ewald = 0.8759146E+01-0.655E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3493496E-03 (-0.5824718E-02) number of electron 560.0000000 magnetization augmentation part 34.7504332 magnetization free energy = -0.668563624343E+03 energy without entropy= -0.668563624343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1195762E-03 (-0.1367815E-03) number of electron 560.0000000 magnetization augmentation part 34.7506891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9091 0.9091 free energy = -0.668563743919E+03 energy without entropy= -0.668563743919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6589289E-05 (-0.3060514E-05) number of electron 560.0000000 magnetization augmentation part 34.7506891 magnetization free energy = -0.668563737330E+03 energy without entropy= -0.668563737330E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8741 2 -38.4166 3 -38.8298 4 -38.8298 5 -37.9091 6 -39.4134 7 -38.6053 8 -38.6053 9 -43.1990 10 -43.1990 11 -43.6247 12 -43.6247 13 -43.8027 14 -43.8853 15 -43.3493 16 -43.3493 17 -98.1131 18 -98.1131 19 -97.8170 20 -97.8170 21 -99.0749 22 -99.0749 23 -98.7145 24 -98.7145 25 -97.1418 26 -96.8591 27 -96.6859 28 -96.6859 29 -98.1132 30 -97.4772 31 -96.4731 32 -96.4731 33 -77.8599 34 -77.8599 35 -77.7169 36 -77.7169 37 -77.7556 38 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-0.007872 -0.002008 7.73320 3.06476 3.04730 0.006625 -0.002292 0.006858 7.73320 12.99084 3.04730 0.006625 0.002292 0.006858 5.48451 0.00000 5.14103 -0.000686 0.000000 0.005715 4.12587 0.00000 5.94037 0.011954 0.000000 0.005377 ----------------------------------------------------------------------------------- total drift: 0.032690 -0.000000 -0.006602 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6381064143 eV energy without entropy= -677.6381064143 energy(sigma->0) = -677.63810641 d Force = 0.2862083E-04[-0.106E-04, 0.679E-04] d Energy = 0.3446040E-04-0.584E-05 d Force =-0.3862939E+01[-0.386E+01,-0.386E+01] d Ewald =-0.3862939E+01-0.133E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3197719E-03 (-0.2404578E-01) number of electron 560.0000000 magnetization augmentation part 34.7504400 magnetization free energy = -0.668564063691E+03 energy without entropy= -0.668564063691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5250124E-03 (-0.5811199E-03) number of electron 560.0000000 magnetization augmentation part 34.7506652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9206 0.9206 free energy = -0.668564588704E+03 energy without entropy= -0.668564588704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2965747E-04 (-0.1218522E-04) number of electron 560.0000000 magnetization augmentation part 34.7504888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4118 1.0148 1.8087 free energy = -0.668564559046E+03 energy without entropy= -0.668564559046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6311631E-05 (-0.9418922E-05) number of electron 560.0000000 magnetization augmentation part 34.7504888 magnetization free energy = -0.668564552735E+03 energy without entropy= -0.668564552735E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8744 2 -38.4178 3 -38.8294 4 -38.8294 5 -37.9082 6 -39.4130 7 -38.6062 8 -38.6062 9 -43.1988 10 -43.1988 11 -43.6271 12 -43.6271 13 -43.8026 14 -43.8835 15 -43.3480 16 -43.3480 17 -98.1130 18 -98.1130 19 -97.8188 20 -97.8188 21 -99.0753 22 -99.0753 23 -98.7137 24 -98.7137 25 -97.1424 26 -96.8586 27 -96.6851 28 -96.6851 29 -98.1122 30 -97.4782 31 -96.4739 32 -96.4739 33 -77.8529 34 -77.8529 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-.817E+02 0.250E-14 0.381E+02 0.811E+01 0.000E+00 0.565E+00 -.333E-03 -.145E-12 0.119E-04 ----------------------------------------------------------------------------------------------- -.133E+02 -.275E-10 0.575E+02 0.938E-12 -.202E-12 0.746E-11 0.134E+02 0.000E+00 -.575E+02 -.298E-02 0.477E-11 -.339E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15397 8.02780 3.77460 0.000172 0.000000 0.002618 4.53817 8.02780 6.54279 -0.000876 0.000000 0.000071 5.46551 13.32561 6.30496 -0.004324 0.001327 0.001732 5.46551 2.72999 6.30496 -0.004324 -0.001327 0.001732 1.42866 0.00000 8.12198 -0.003256 0.000000 0.002211 3.03127 0.00000 3.26329 0.000713 0.000000 -0.003676 3.14276 4.77215 4.46527 -0.003457 -0.000677 -0.001889 3.14276 11.28345 4.46527 -0.003457 0.000677 -0.001889 8.88857 11.91419 5.25630 0.000329 0.002366 -0.000971 8.88857 4.14141 5.25630 0.000329 -0.002366 -0.000971 2.02870 3.49024 1.45148 0.001182 -0.005335 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4.85569 6.98009 0.001234 0.003699 -0.006269 2.45509 8.02780 3.67343 -0.000964 0.000000 -0.008996 3.70660 8.02780 2.65579 0.001506 0.000000 0.004145 8.32496 0.00000 0.06080 -0.015339 0.000000 -0.000850 7.16056 0.00000 21.94692 0.004870 0.000000 -0.003937 5.83131 0.00000 9.61961 -0.001818 0.000000 -0.003080 4.38018 0.00000 10.17387 -0.003612 0.000000 -0.003699 1.76323 2.26624 3.97190 0.007617 0.000001 0.002130 1.76323 13.78936 3.97190 0.007617 -0.000001 0.002130 0.42636 2.40314 3.09989 -0.021928 -0.000347 0.001791 0.42636 13.65246 3.09989 -0.021928 0.000347 0.001791 4.43709 5.60302 0.67611 0.002385 0.002511 -0.002682 4.43709 10.45258 0.67611 0.002385 -0.002511 -0.002682 5.26489 6.68519 1.32150 0.003891 0.003292 -0.003387 5.26489 9.37041 1.32150 0.003891 -0.003292 -0.003387 1.72471 1.47734 22.93205 -0.002967 -0.011219 -0.002895 1.72471 14.57826 22.93205 -0.002967 0.011219 -0.002895 3.25489 1.88489 0.09030 0.004878 -0.005482 0.001846 3.25489 14.17071 0.09030 0.004878 0.005482 0.001846 8.00808 1.86371 4.00519 0.002248 0.007415 -0.001516 8.00808 14.19189 4.00519 0.002248 -0.007415 -0.001516 7.73328 3.06454 3.04727 0.003737 -0.000533 0.003526 7.73328 12.99106 3.04727 0.003737 0.000533 0.003526 5.48467 0.00000 5.14057 0.000585 0.000000 0.000558 4.12640 0.00000 5.94036 0.001991 0.000000 0.003397 ----------------------------------------------------------------------------------- total drift: 0.029769 -0.000000 -0.003166 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6385194048 eV energy without entropy= -677.6385194048 energy(sigma->0) = -677.63851940 d Force = 0.3720577E-03[ 0.172E-03, 0.572E-03] d Energy = 0.4129905E-03-0.409E-04 d Force = 0.9355612E+01[ 0.936E+01, 0.935E+01] d Ewald = 0.9355613E+01-0.812E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000413 1 .order -0.000372 -0.000572 -0.000172 (g-gl).g = 0.181E-02 g.g = 0.179E-02 gl.gl = 0.167E-02 g(Force) = 0.179E-02 g(Stress)= 0.000E+00 ortho = 0.628E-04 gamma = 1.08183 trial = 0.30831 opt step = 0.38348 (harmonic = 0.44088) maximal distance =0.00241327 next E = -677.638541 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1227153E-03 (-0.1442309E-02) number of electron 560.0000000 magnetization augmentation part 34.7503023 magnetization free energy = -0.668564681762E+03 energy without entropy= -0.668564681762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2971628E-04 (-0.3644250E-04) number of electron 560.0000000 magnetization augmentation part 34.7503755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9556 0.9556 free energy = -0.668564711478E+03 energy without entropy= -0.668564711478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.1665940E-05 (-0.7836377E-06) number of electron 560.0000000 magnetization augmentation part 34.7503755 magnetization free energy = -0.668564709812E+03 energy without entropy= -0.668564709812E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8746 2 -38.4185 3 -38.8292 4 -38.8292 5 -37.9077 6 -39.4129 7 -38.6065 8 -38.6065 9 -43.1987 10 -43.1987 11 -43.6277 12 -43.6277 13 -43.8027 14 -43.8830 15 -43.3476 16 -43.3476 17 -98.1128 18 -98.1128 19 -97.8191 20 -97.8191 21 -99.0751 22 -99.0751 23 -98.7137 24 -98.7137 25 -97.1428 26 -96.8585 27 -96.6847 28 -96.6847 29 -98.1118 30 -97.4784 31 -96.4742 32 -96.4742 33 -77.8522 34 -77.8522 35 -77.7160 36 -77.7160 37 -77.7584 38 -77.7584 39 -77.5074 40 -77.5074 41 -77.3179 42 -77.3179 43 -77.3036 44 -77.3036 45 -77.9491 46 -77.9491 47 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0.575E+02 0.213E-12 0.205E-12 0.135E-11 0.134E+02 0.000E+00 -.575E+02 -.414E-02 0.559E-12 0.481E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15414 8.02780 3.77484 0.000274 0.000000 0.002938 4.53810 8.02780 6.54304 -0.000591 0.000000 -0.000638 5.46569 13.32559 6.30473 -0.004986 0.001057 0.002775 5.46569 2.73001 6.30473 -0.004986 -0.001057 0.002775 1.42855 0.00000 8.12189 -0.003417 0.000000 0.002019 3.03120 0.00000 3.26317 0.000794 0.000000 -0.003721 3.14273 4.77212 4.46520 -0.003146 -0.000523 -0.001425 3.14273 11.28348 4.46520 -0.003146 0.000523 -0.001425 8.88862 11.91416 5.25631 0.000037 0.002853 -0.000953 8.88862 4.14144 5.25631 0.000037 -0.002853 -0.000953 2.02870 3.49025 1.45137 0.001384 -0.005100 -0.007360 2.02870 12.56535 1.45137 0.001384 0.005100 -0.007360 1.34697 8.02780 1.32981 -0.003121 0.000000 -0.006711 6.05287 0.00000 1.39553 -0.000299 0.000000 0.002919 6.51952 11.87838 9.30332 -0.003766 0.002170 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0.00000 5.14046 0.000876 0.000000 -0.000667 4.12653 0.00000 5.94036 -0.000622 0.000000 0.002910 ----------------------------------------------------------------------------------- total drift: 0.029699 -0.000000 -0.019138 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6385782738 eV energy without entropy= -677.6385782738 energy(sigma->0) = -677.63857827 d Force = 0.4689019E-04[ 0.518E-04, 0.419E-04] d Energy = 0.5886902E-04-0.120E-04 d Force = 0.2281613E+01[ 0.228E+01, 0.228E+01] d Ewald = 0.2281613E+01 0.793E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1616278E-03 (-0.5621041E-02) number of electron 560.0000000 magnetization augmentation part 34.7502408 magnetization free energy = -0.668564873106E+03 energy without entropy= -0.668564873106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1125983E-03 (-0.1302378E-03) number of electron 560.0000000 magnetization augmentation part 34.7503390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9572 0.9572 free energy = -0.668564985704E+03 energy without entropy= -0.668564985704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5033435E-05 (-0.3143471E-05) number of electron 560.0000000 magnetization augmentation part 34.7503390 magnetization free energy = -0.668564980670E+03 energy without entropy= -0.668564980670E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8750 2 -38.4194 3 -38.8289 4 -38.8289 5 -37.9070 6 -39.4127 7 -38.6071 8 -38.6071 9 -43.1986 10 -43.1986 11 -43.6289 12 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1.32158 -0.002643 -0.001930 -0.012412 1.72472 1.47732 22.93193 -0.002165 -0.011431 -0.002905 1.72472 14.57828 22.93193 -0.002165 0.011431 -0.002905 3.25506 1.88500 0.09016 0.000168 -0.004749 0.000875 3.25506 14.17060 0.09016 0.000168 0.004749 0.000875 8.00829 1.86356 4.00497 0.002145 0.006947 -0.001122 8.00829 14.19204 4.00497 0.002145 -0.006947 -0.001122 7.73334 3.06438 3.04724 0.001667 0.000658 0.001215 7.73334 12.99122 3.04724 0.001667 -0.000658 0.001215 5.48478 0.00000 5.14023 0.001448 0.000000 -0.003261 4.12679 0.00000 5.94035 -0.005545 0.000000 0.001833 ----------------------------------------------------------------------------------- total drift: 0.032039 -0.000000 -0.009629 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6386526028 eV energy without entropy= -677.6386526028 energy(sigma->0) = -677.63865260 d Force = 0.7013945E-04[ 0.366E-04, 0.104E-03] d Energy = 0.7432903E-04-0.419E-05 d Force = 0.4563786E+01[ 0.456E+01, 0.456E+01] d Ewald = 0.4563787E+01-0.921E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3155944E-03 (-0.1634834E-01) number of electron 560.0000000 magnetization augmentation part 34.7481432 magnetization free energy = -0.668565301298E+03 energy without entropy= -0.668565301298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3290070E-03 (-0.4004705E-03) number of electron 560.0000000 magnetization augmentation part 34.7492774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0340 1.0340 free energy = -0.668565630305E+03 energy without entropy= -0.668565630305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2634870E-04 (-0.1226968E-04) number of electron 560.0000000 magnetization augmentation part 34.7487056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 1.0055 1.9197 free energy = -0.668565603957E+03 energy without entropy= -0.668565603957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2810921E-06 (-0.7484588E-05) number of electron 560.0000000 magnetization augmentation part 34.7487056 magnetization free energy = -0.668565604238E+03 energy without entropy= -0.668565604238E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8753 2 -38.4190 3 -38.8285 4 -38.8285 5 -37.9064 6 -39.4122 7 -38.6069 8 -38.6069 9 -43.1991 10 -43.1991 11 -43.6288 12 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22.90705 0.002033 -0.001453 0.000929 2.35851 13.79988 22.90705 0.002033 0.001453 0.000929 8.33597 2.77064 3.79142 0.002782 0.004564 0.003189 8.33597 13.28496 3.79142 0.002782 -0.004564 0.003189 5.10202 0.00000 6.04419 0.001460 0.000000 0.003113 8.87952 8.02780 10.21964 -0.001933 0.000000 0.010468 7.97532 8.02780 8.92472 -0.005967 0.000000 -0.001391 3.44967 8.02780 22.92567 0.000845 0.000000 0.005311 2.35011 8.02780 21.76180 -0.004434 0.000000 0.000141 6.65103 10.50649 4.96527 0.002587 -0.001743 0.001233 6.65103 5.54911 4.96527 0.002587 0.001743 0.001233 7.37504 10.08400 6.31292 0.003194 -0.000195 0.000807 7.37504 5.97160 6.31292 0.003194 0.000195 0.000807 3.52881 13.51940 9.33365 -0.002718 -0.002464 -0.000759 3.52881 2.53620 9.33365 -0.002718 0.002464 -0.000759 2.00093 13.58349 9.36790 -0.002045 0.001014 -0.002721 2.00093 2.47211 9.36790 -0.002045 -0.001014 -0.002721 6.97337 9.44006 10.23830 -0.009148 0.011071 0.004053 6.97337 6.61554 10.23830 -0.009148 -0.011071 0.004053 5.43194 9.81678 9.91968 -0.002611 0.004252 0.003299 5.43194 6.23882 9.91968 -0.002611 -0.004252 0.003299 0.92237 10.00663 6.00317 0.000196 0.006658 -0.001282 0.92237 6.04897 6.00317 0.000196 -0.006658 -0.001282 1.33198 11.20024 6.98000 0.003049 -0.001968 -0.002530 1.33198 4.85536 6.98000 0.003049 0.001968 -0.002530 2.45606 8.02780 3.67380 -0.005825 0.000000 0.007526 3.70745 8.02780 2.65705 0.010541 0.000000 0.003124 8.32518 0.00000 0.06059 -0.008874 0.000000 0.000026 7.16169 0.00000 21.94612 0.004600 0.000000 0.000957 5.83121 0.00000 9.61943 -0.001804 0.000000 -0.002956 4.37964 0.00000 10.17248 -0.004454 0.000000 -0.003118 1.76364 2.26684 3.97121 0.006279 -0.001252 0.001407 1.76364 13.78876 3.97121 0.006279 0.001252 0.001407 0.42631 2.40355 3.09913 -0.005389 -0.000905 0.001689 0.42631 13.65205 3.09913 -0.005389 0.000905 0.001689 4.43805 5.60336 0.67678 0.002339 0.002317 -0.003405 4.43805 10.45224 0.67678 0.002339 -0.002317 -0.003405 5.26603 6.68583 1.32146 0.002451 0.002912 -0.005638 5.26603 9.36977 1.32146 0.002451 -0.002912 -0.005638 1.72470 1.47711 22.93176 0.006864 0.002200 -0.003059 1.72470 14.57849 22.93176 0.006864 -0.002200 -0.003059 3.25523 1.88503 0.09005 -0.008848 0.000641 -0.001069 3.25523 14.17057 0.09005 -0.008848 -0.000641 -0.001069 8.00854 1.86354 4.00474 -0.001348 -0.002517 0.001226 8.00854 14.19206 4.00474 -0.001348 0.002517 0.001226 7.73343 3.06424 3.04724 -0.000866 0.002177 -0.002354 7.73343 12.99136 3.04724 -0.000866 -0.002177 -0.002354 5.48492 0.00000 5.13985 0.003094 0.000000 -0.010161 4.12709 0.00000 5.94037 -0.004334 0.000000 0.000384 ----------------------------------------------------------------------------------- total drift: 0.022569 -0.000000 0.002246 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6390512935 eV energy without entropy= -677.6390512935 energy(sigma->0) = -677.63905129 d Force = 0.3565695E-03[ 0.128E-03, 0.585E-03] d Energy = 0.3986906E-03-0.421E-04 d Force = 0.8226444E+01[ 0.823E+01, 0.823E+01] d Ewald = 0.8226443E+01 0.169E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000399 1 .order -0.000357 -0.000585 -0.000128 (g-gl).g = 0.113E-02 g.g = 0.150E-02 gl.gl = 0.179E-02 g(Force) = 0.150E-02 g(Stress)= 0.000E+00 ortho = 0.243E-03 gamma = 0.63193 trial = 0.35341 opt step = 0.41341 (harmonic = 0.45218) maximal distance =0.00183938 next E = -677.639062 (d E = -0.00041) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 7.9 % volume of typ 2: 2.4 % volume of typ 3: 1.0 % volume of typ 4: 0.9 % volume of typ 5: 2.5 % volume of typ 6: 0.2 % total charge # of ion s p d tot ------------------------------------------ 1 2.040 6.025 0.228 8.292 2 2.041 6.030 0.234 8.304 3 2.040 6.033 0.243 8.315 4 2.040 6.033 0.243 8.315 5 2.044 6.045 0.258 8.347 6 2.040 6.031 0.239 8.310 7 2.077 6.106 0.345 8.527 8 2.077 6.106 0.345 8.527 9 0.269 0.396 0.255 0.920 10 0.269 0.396 0.255 0.920 11 0.283 0.415 0.267 0.965 12 0.283 0.415 0.267 0.965 13 0.281 0.408 0.261 0.951 14 0.295 0.409 0.246 0.950 15 0.288 0.409 0.258 0.955 16 0.288 0.409 0.258 0.955 17 1.055 1.900 0.803 3.757 18 1.055 1.900 0.803 3.757 19 1.053 1.899 0.805 3.757 20 1.053 1.899 0.805 3.757 21 1.054 1.906 0.816 3.776 22 1.054 1.906 0.816 3.776 23 1.053 1.898 0.804 3.755 24 1.053 1.898 0.804 3.755 25 1.318 2.851 0.003 4.172 26 1.317 2.852 0.002 4.171 27 1.318 2.852 0.003 4.173 28 1.318 2.852 0.003 4.173 29 1.316 2.866 0.004 4.187 30 1.318 2.853 0.004 4.175 31 1.318 2.857 0.003 4.177 32 1.318 2.857 0.003 4.177 33 1.255 2.916 0.012 4.183 34 1.255 2.916 0.012 4.183 35 1.269 2.889 0.015 4.173 36 1.269 2.889 0.015 4.173 37 1.268 2.890 0.015 4.172 38 1.268 2.890 0.015 4.172 39 1.275 2.897 0.019 4.191 40 1.275 2.897 0.019 4.191 41 1.272 2.888 0.017 4.177 42 1.272 2.888 0.017 4.177 43 1.272 2.892 0.018 4.182 44 1.272 2.892 0.018 4.182 45 1.259 2.918 0.014 4.191 46 1.259 2.918 0.014 4.191 47 1.267 2.902 0.016 4.185 48 1.267 2.902 0.016 4.185 49 1.242 2.953 0.013 4.208 50 1.226 3.002 0.011 4.239 51 1.236 2.980 0.011 4.227 52 1.236 2.980 0.011 4.227 53 1.243 2.950 0.014 4.207 54 1.243 2.950 0.014 4.207 55 1.232 2.984 0.011 4.226 56 1.232 2.984 0.011 4.226 57 1.230 2.989 0.010 4.230 58 1.230 2.989 0.010 4.230 59 1.228 3.004 0.010 4.243 60 1.259 2.921 0.014 4.195 61 1.259 2.921 0.014 4.195 62 1.273 2.886 0.018 4.177 63 1.273 2.886 0.018 4.177 64 1.269 2.909 0.016 4.193 65 1.269 2.909 0.016 4.193 66 1.264 2.916 0.015 4.195 67 1.264 2.916 0.015 4.195 68 1.257 2.908 0.012 4.177 69 1.257 2.908 0.012 4.177 70 1.275 2.888 0.019 4.181 71 1.275 2.888 0.019 4.181 72 1.261 2.923 0.015 4.199 73 1.261 2.923 0.015 4.199 74 1.272 2.892 0.017 4.182 75 1.272 2.892 0.017 4.182 76 1.228 2.994 0.011 4.233 77 1.248 2.931 0.015 4.194 78 1.235 2.980 0.010 4.225 79 1.235 2.980 0.010 4.225 80 1.245 2.942 0.014 4.202 81 1.245 2.942 0.014 4.202 82 1.238 2.972 0.012 4.222 83 1.238 2.972 0.012 4.222 84 1.235 2.980 0.012 4.226 85 1.235 2.980 0.012 4.226 86 1.247 2.946 0.014 4.206 87 0.156 0.006 0.000 0.162 88 0.142 0.006 0.000 0.148 89 0.138 0.006 0.000 0.144 90 0.156 0.006 0.000 0.162 91 0.139 0.006 0.000 0.146 92 0.139 0.006 0.000 0.146 93 0.146 0.006 0.000 0.152 94 0.146 0.006 0.000 0.152 95 0.154 0.006 0.000 0.160 96 0.154 0.006 0.000 0.160 97 0.155 0.006 0.000 0.161 98 0.155 0.006 0.000 0.161 99 0.143 0.006 0.000 0.150 100 0.143 0.006 0.000 0.150 101 0.139 0.006 0.000 0.145 102 0.139 0.006 0.000 0.145 103 0.147 0.006 0.000 0.153 104 0.147 0.006 0.000 0.153 105 0.137 0.006 0.000 0.143 106 0.137 0.006 0.000 0.143 107 0.142 0.006 0.000 0.148 108 0.149 0.006 0.000 0.155 109 0.136 0.006 0.000 0.142 110 0.156 0.006 0.000 0.162 111 0.158 0.006 0.000 0.165 112 0.156 0.006 0.000 0.162 113 0.135 0.006 0.000 0.141 114 0.135 0.006 0.000 0.141 115 0.146 0.006 0.000 0.153 116 0.146 0.006 0.000 0.153 117 0.156 0.006 0.000 0.162 118 0.156 0.006 0.000 0.162 119 0.153 0.006 0.000 0.160 120 0.153 0.006 0.000 0.160 121 0.142 0.006 0.000 0.149 122 0.142 0.006 0.000 0.149 123 0.149 0.006 0.000 0.155 124 0.149 0.006 0.000 0.155 125 0.149 0.006 0.000 0.155 126 0.149 0.006 0.000 0.155 127 0.141 0.006 0.000 0.147 128 0.141 0.006 0.000 0.147 129 0.153 0.006 0.000 0.160 130 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 111.82 248.22 11.46 371.50 total amount of memory used by VASP MPI-rank0 315517. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 46556. kBytes fftplans : 31411. kBytes grid : 153646. kBytes one-center: 1054. kBytes wavefun : 52850. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 26694.318 User time (sec): 24887.779 System time (sec): 1806.540 Elapsed time (sec): 26769.790 Maximum memory used (kb): 539444. Average memory used (kb): N/A Minor page faults: 17778445 Major page faults: 0 Voluntary context switches: 45531