vasp.6.3.2 27Jun22 (build Oct 31 2022 01:41:03) gamma-only MD_VERSION_INFO: Compiled 2022-10-31T01:10:12-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/gam from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.06.04 10:37:55 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_001_3rd_0.02_D2_accurate_700_real_111_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 1.02 0.99 0.73 0.32 1.36 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Mg 13Apr2007 ----------------------------------------------------------------------------- | | | 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 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 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 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 = 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 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 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 S 06Sep2000 : energy of atom 2 EATOM= -276.8230 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 3 EATOM= -409.7259 kinetic energy error for atom= 0.0011 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 4 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 6 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) POSCAR: kainite_001_3rd_0.02_D2_accurate_700_rea positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.741 0.000 0.498- 53 2.90 54 2.90 111 3.01 112 3.01 35 3.22 36 3.22 39 3.46 30 3.57 29 3.57 12 4.07 11 4.07 2 0.241 0.500 0.498- 55 2.90 56 2.90 113 3.01 114 3.01 33 3.22 34 3.22 40 3.46 32 3.57 31 3.57 10 4.07 9 4.07 3 0.795 0.000 0.247- 89 2.77 90 2.77 105 2.88 106 2.88 39 3.19 43 3.23 23 3.44 24 3.44 245 3.98 4 0.295 0.500 0.247- 87 2.77 88 2.77 103 2.88 104 2.88 40 3.19 44 3.23 21 3.44 22 3.44 246 3.98 5 0.181 0.000 0.312- 93 2.78 94 2.78 109 2.95 110 2.95 47 3.14 48 3.14 41 3.32 28 3.48 27 3.48 245 3.89 7 4.09 15 4.58 16 4.58 6 0.681 0.500 0.312- 91 2.78 92 2.78 107 2.95 108 2.95 45 3.14 46 3.14 42 3.32 26 3.48 25 3.48 246 3.89 8 4.09 13 4.58 14 4.58 7 0.279 0.000 0.453- 57 2.78 58 2.78 47 3.38 48 3.38 5 4.09 8 0.779 0.500 0.453- 59 2.78 60 2.78 45 3.38 46 3.38 6 4.09 9 0.332 0.315 0.414- 114 2.67 185 2.80 79 2.81 67 2.86 123 2.96 33 2.96 156 3.10 61 3.21 17 3.43 21 3.59 252 3.99 2 4.07 10 0.332 0.685 0.414- 113 2.67 186 2.80 80 2.81 68 2.86 124 2.96 34 2.96 156 3.10 62 3.21 18 3.43 22 3.59 251 3.99 2 4.07 11 0.832 0.815 0.414- 112 2.67 187 2.80 81 2.81 69 2.86 125 2.96 35 2.96 155 3.10 63 3.21 19 3.43 23 3.59 250 3.99 1 4.07 12 0.832 0.185 0.414- 111 2.67 188 2.80 82 2.81 70 2.86 126 2.96 36 2.96 155 3.10 64 3.21 20 3.43 24 3.59 249 3.99 1 4.07 13 0.684 0.350 0.160- 107 2.78 83 2.85 127 2.92 150 2.99 38 3.01 25 3.31 42 3.34 249 3.68 6 4.58 14 4.82 14 0.684 0.650 0.160- 108 2.78 84 2.85 128 2.92 149 2.99 38 3.01 26 3.31 42 3.34 250 3.68 6 4.58 13 4.82 15 0.184 0.850 0.160- 109 2.78 85 2.85 129 2.92 148 2.99 37 3.01 27 3.31 41 3.34 251 3.68 5 4.58 16 4.82 16 0.184 0.150 0.160- 110 2.78 86 2.85 130 2.92 147 2.99 37 3.01 28 3.31 41 3.34 252 3.68 5 4.58 15 4.82 17 0.428 0.138 0.425- 57 1.47 95 1.48 67 1.50 61 1.52 9 3.43 18 0.428 0.862 0.425- 58 1.47 96 1.48 68 1.50 62 1.52 10 3.43 19 0.928 0.638 0.425- 59 1.47 97 1.48 69 1.50 63 1.52 11 3.43 20 0.928 0.362 0.425- 60 1.47 98 1.48 70 1.50 64 1.52 12 3.43 21 0.394 0.334 0.283- 79 1.44 87 1.48 103 1.49 71 1.56 4 3.44 9 3.59 22 0.394 0.666 0.283- 80 1.44 88 1.48 104 1.49 72 1.56 4 3.44 10 3.59 23 0.894 0.834 0.283- 81 1.44 89 1.48 105 1.49 73 1.56 3 3.44 11 3.59 24 0.894 0.166 0.283- 82 1.44 90 1.48 106 1.49 74 1.56 3 3.44 12 3.59 25 0.591 0.329 0.267- 91 1.47 75 1.49 107 1.49 83 1.50 253 2.65 13 3.31 6 3.48 26 0.591 0.671 0.267- 92 1.47 76 1.49 108 1.49 84 1.50 254 2.65 14 3.31 6 3.48 27 0.091 0.829 0.267- 93 1.47 77 1.49 109 1.49 85 1.50 255 2.65 15 3.31 5 3.48 28 0.091 0.171 0.267- 94 1.47 78 1.49 110 1.49 86 1.50 256 2.65 16 3.31 5 3.48 29 0.636 0.167 0.456- 111 1.46 49 1.49 53 1.49 99 1.53 257 2.64 1 3.57 30 0.636 0.833 0.456- 112 1.46 50 1.49 54 1.49 100 1.53 258 2.64 1 3.57 31 0.136 0.667 0.456- 113 1.46 51 1.49 55 1.49 101 1.53 259 2.64 2 3.57 32 0.136 0.333 0.456- 114 1.46 52 1.49 56 1.49 102 1.53 260 2.64 2 3.57 33 0.373 0.389 0.516- 9 2.96 2 3.22 34 0.373 0.611 0.516- 10 2.96 2 3.22 35 0.873 0.889 0.516- 11 2.96 1 3.22 36 0.873 0.111 0.516- 12 2.96 1 3.22 37 0.117 0.000 0.112- 15 3.01 16 3.01 38 0.617 0.500 0.112- 13 3.01 14 3.01 39 0.731 0.000 0.362- 3 3.19 1 3.46 40 0.231 0.500 0.362- 4 3.19 2 3.46 41 0.282 0.000 0.209- 5 3.32 15 3.34 16 3.34 42 0.782 0.500 0.209- 6 3.32 13 3.34 14 3.34 43 0.645 0.000 0.198- 3 3.23 44 0.145 0.500 0.198- 4 3.23 45 0.648 0.387 0.409- 257 2.72 6 3.14 8 3.38 46 0.648 0.613 0.409- 258 2.72 6 3.14 8 3.38 47 0.148 0.887 0.409- 259 2.72 5 3.14 7 3.38 48 0.148 0.113 0.409- 260 2.72 5 3.14 7 3.38 49 0.603 0.230 0.490- 29 1.49 257 2.06 50 0.603 0.770 0.490- 30 1.49 258 2.06 51 0.103 0.730 0.490- 31 1.49 259 2.06 52 0.103 0.270 0.490- 32 1.49 260 2.06 53 0.615 0.082 0.471- 29 1.49 247 2.00 1 2.90 54 0.615 0.918 0.471- 30 1.49 247 2.00 1 2.90 55 0.115 0.582 0.471- 31 1.49 248 2.00 2 2.90 56 0.115 0.418 0.471- 32 1.49 248 2.00 2 2.90 57 0.385 0.111 0.469- 17 1.47 7 2.78 58 0.385 0.889 0.469- 18 1.47 7 2.78 59 0.885 0.611 0.469- 19 1.47 8 2.78 60 0.885 0.389 0.469- 20 1.47 8 2.78 61 0.386 0.137 0.375- 17 1.52 9 3.21 62 0.386 0.863 0.375- 18 1.52 10 3.21 63 0.886 0.637 0.375- 19 1.52 11 3.21 64 0.886 0.363 0.375- 20 1.52 12 3.21 65 0.486 0.000 0.523- 159 0.97 157 0.98 247 2.02 66 0.986 0.500 0.523- 160 0.97 158 0.98 248 2.02 67 0.453 0.225 0.433- 17 1.50 257 2.03 9 2.86 68 0.453 0.775 0.433- 18 1.50 258 2.03 10 2.86 69 0.953 0.725 0.433- 19 1.50 259 2.03 11 2.86 70 0.953 0.275 0.433- 20 1.50 260 2.03 12 2.86 71 0.414 0.270 0.240- 21 1.56 253 2.04 72 0.414 0.730 0.240- 22 1.56 254 2.04 73 0.914 0.770 0.240- 23 1.56 255 2.04 74 0.914 0.230 0.240- 24 1.56 256 2.04 75 0.563 0.271 0.306- 25 1.49 253 2.08 76 0.563 0.729 0.306- 26 1.49 254 2.08 77 0.063 0.771 0.306- 27 1.49 255 2.08 78 0.063 0.229 0.306- 28 1.49 256 2.08 79 0.426 0.311 0.332- 21 1.44 9 2.81 80 0.426 0.689 0.332- 22 1.44 10 2.81 81 0.926 0.811 0.332- 23 1.44 11 2.81 82 0.926 0.189 0.332- 24 1.44 12 2.81 83 0.567 0.295 0.215- 25 1.50 253 2.14 13 2.85 84 0.567 0.705 0.215- 26 1.50 254 2.14 14 2.85 85 0.067 0.795 0.215- 27 1.50 255 2.14 15 2.85 86 0.067 0.205 0.215- 28 1.50 256 2.14 16 2.85 87 0.415 0.416 0.262- 21 1.48 246 2.06 4 2.77 88 0.415 0.584 0.262- 22 1.48 246 2.06 4 2.77 89 0.915 0.916 0.262- 23 1.48 245 2.06 3 2.77 90 0.915 0.084 0.262- 24 1.48 245 2.06 3 2.77 91 0.569 0.415 0.275- 25 1.47 246 2.03 6 2.78 92 0.569 0.585 0.275- 26 1.47 246 2.03 6 2.78 93 0.069 0.915 0.275- 27 1.47 245 2.03 5 2.78 94 0.069 0.085 0.275- 28 1.47 245 2.03 5 2.78 95 0.486 0.083 0.416- 17 1.48 247 2.01 96 0.486 0.917 0.416- 18 1.48 247 2.01 97 0.986 0.583 0.416- 19 1.48 248 2.01 98 0.986 0.417 0.416- 20 1.48 248 2.01 99 0.607 0.188 0.402- 29 1.53 257 2.08 100 0.607 0.812 0.402- 30 1.53 258 2.08 101 0.107 0.688 0.402- 31 1.53 259 2.08 102 0.107 0.312 0.402- 32 1.53 260 2.08 103 0.319 0.334 0.285- 21 1.49 252 2.05 4 2.88 104 0.319 0.666 0.285- 22 1.49 251 2.05 4 2.88 105 0.819 0.834 0.285- 23 1.49 250 2.05 3 2.88 106 0.819 0.166 0.285- 24 1.49 249 2.05 3 2.88 107 0.666 0.332 0.267- 25 1.49 249 2.03 13 2.78 6 2.95 108 0.666 0.668 0.267- 26 1.49 250 2.03 14 2.78 6 2.95 109 0.166 0.832 0.267- 27 1.49 251 2.03 15 2.78 5 2.95 110 0.166 0.168 0.267- 28 1.49 252 2.03 16 2.78 5 2.95 111 0.709 0.171 0.456- 29 1.46 12 2.67 1 3.01 112 0.709 0.829 0.456- 30 1.46 11 2.67 1 3.01 113 0.209 0.671 0.456- 31 1.46 10 2.67 2 3.01 114 0.209 0.329 0.456- 32 1.46 9 2.67 2 3.01 115 0.429 0.000 0.175- 161 0.97 165 1.00 116 0.929 0.500 0.175- 162 0.97 166 1.00 117 0.568 0.000 0.307- 163 0.98 167 0.99 118 0.068 0.500 0.307- 164 0.98 168 0.99 119 0.987 0.000 0.351- 173 0.97 169 1.00 245 2.03 120 0.487 0.500 0.351- 174 0.97 170 1.00 246 2.03 121 0.999 0.000 0.190- 175 0.97 171 1.00 245 2.09 122 0.499 0.500 0.190- 176 0.97 172 1.00 246 2.09 123 0.266 0.189 0.348- 177 1.00 185 1.00 252 2.05 9 2.96 124 0.266 0.811 0.348- 178 1.00 186 1.00 251 2.05 10 2.96 125 0.766 0.689 0.348- 179 1.00 187 1.00 250 2.05 11 2.96 126 0.766 0.311 0.348- 180 1.00 188 1.00 249 2.05 12 2.96 127 0.718 0.187 0.204- 189 0.98 181 1.00 249 2.23 13 2.92 128 0.718 0.813 0.204- 190 0.98 182 1.00 250 2.23 14 2.92 129 0.218 0.687 0.204- 191 0.98 183 1.00 251 2.23 15 2.92 130 0.218 0.313 0.204- 192 0.98 184 1.00 252 2.23 16 2.92 131 0.340 0.353 0.161- 201 0.97 193 0.99 132 0.340 0.647 0.161- 202 0.97 194 0.99 133 0.840 0.853 0.161- 203 0.97 195 0.99 134 0.840 0.147 0.161- 204 0.97 196 0.99 135 0.503 0.384 0.461- 205 0.97 197 1.04 257 2.00 136 0.503 0.616 0.461- 206 0.97 198 1.04 258 2.00 137 0.003 0.884 0.461- 207 0.97 199 1.04 259 2.00 138 0.003 0.116 0.461- 208 0.97 200 1.04 260 2.00 139 0.467 0.115 0.296- 217 0.99 209 1.02 253 1.98 140 0.467 0.885 0.296- 218 0.99 210 1.02 254 1.98 141 0.967 0.615 0.296- 219 0.99 211 1.02 255 1.98 142 0.967 0.385 0.296- 220 0.99 212 1.02 256 1.98 143 0.519 0.125 0.193- 213 0.99 221 1.00 253 2.05 144 0.519 0.875 0.193- 214 0.99 222 1.00 254 2.05 145 0.019 0.625 0.193- 215 0.99 223 1.00 255 2.05 146 0.019 0.375 0.193- 216 0.99 224 1.00 256 2.05 147 0.301 0.182 0.231- 225 0.99 233 0.99 252 2.10 16 2.99 148 0.301 0.818 0.231- 226 0.99 234 0.99 251 2.10 15 2.99 149 0.801 0.682 0.231- 227 0.99 235 0.99 250 2.10 14 2.99 150 0.801 0.318 0.231- 228 0.99 236 0.99 249 2.10 13 2.99 151 0.680 0.163 0.316- 229 0.99 237 1.01 249 2.02 152 0.680 0.837 0.316- 230 0.99 238 1.01 250 2.02 153 0.180 0.663 0.316- 231 0.99 239 1.01 251 2.02 154 0.180 0.337 0.316- 232 0.99 240 1.01 252 2.02 155 0.875 0.000 0.406- 241 0.99 243 0.99 11 3.10 12 3.10 156 0.375 0.500 0.406- 242 0.99 244 0.99 9 3.10 10 3.10 157 0.438 0.000 0.518- 65 0.98 158 0.938 0.500 0.518- 66 0.98 159 0.495 0.000 0.560- 65 0.97 160 0.995 0.500 0.560- 66 0.97 161 0.421 0.000 0.137- 115 0.97 162 0.921 0.500 0.137- 116 0.97 163 0.602 0.000 0.336- 117 0.98 164 0.102 0.500 0.336- 118 0.98 165 0.384 0.000 0.191- 115 1.00 166 0.884 0.500 0.191- 116 1.00 167 0.595 0.000 0.275- 117 0.99 168 0.095 0.500 0.275- 118 0.99 169 0.945 0.000 0.373- 119 1.00 170 0.445 0.500 0.373- 120 1.00 171 0.039 0.000 0.165- 121 1.00 172 0.539 0.500 0.165- 122 1.00 173 0.024 0.000 0.375- 119 0.97 174 0.524 0.500 0.375- 120 0.97 175 0.959 0.000 0.168- 121 0.97 176 0.459 0.500 0.168- 122 0.97 177 0.229 0.169 0.371- 123 1.00 178 0.229 0.831 0.371- 124 1.00 179 0.729 0.669 0.371- 125 1.00 180 0.729 0.331 0.371- 126 1.00 181 0.761 0.173 0.186- 127 1.00 182 0.761 0.827 0.186- 128 1.00 183 0.261 0.673 0.186- 129 1.00 184 0.261 0.327 0.186- 130 1.00 185 0.310 0.166 0.360- 123 1.00 9 2.80 186 0.310 0.834 0.360- 124 1.00 10 2.80 187 0.810 0.666 0.360- 125 1.00 11 2.80 188 0.810 0.334 0.360- 126 1.00 12 2.80 189 0.691 0.136 0.204- 127 0.98 190 0.691 0.864 0.204- 128 0.98 191 0.191 0.636 0.204- 129 0.98 192 0.191 0.364 0.204- 130 0.98 193 0.374 0.324 0.183- 131 0.99 194 0.374 0.676 0.183- 132 0.99 195 0.874 0.824 0.183- 133 0.99 196 0.874 0.176 0.183- 134 0.99 197 0.458 0.384 0.482- 135 1.04 198 0.458 0.616 0.482- 136 1.04 199 0.958 0.884 0.482- 137 1.04 200 0.958 0.116 0.482- 138 1.04 201 0.353 0.341 0.125- 131 0.97 202 0.353 0.659 0.125- 132 0.97 203 0.853 0.841 0.125- 133 0.97 204 0.853 0.159 0.125- 134 0.97 205 0.535 0.419 0.481- 135 0.97 206 0.535 0.581 0.481- 136 0.97 207 0.035 0.919 0.481- 137 0.97 208 0.035 0.081 0.481- 138 0.97 209 0.436 0.125 0.327- 139 1.02 210 0.436 0.875 0.327- 140 1.02 211 0.936 0.625 0.327- 141 1.02 212 0.936 0.375 0.327- 142 1.02 213 0.563 0.096 0.191- 143 0.99 214 0.563 0.904 0.191- 144 0.99 215 0.063 0.596 0.191- 145 0.99 216 0.063 0.404 0.191- 146 0.99 217 0.501 0.074 0.307- 139 0.99 218 0.501 0.926 0.307- 140 0.99 219 0.001 0.574 0.307- 141 0.99 220 0.001 0.426 0.307- 142 0.99 221 0.485 0.081 0.190- 143 1.00 222 0.485 0.919 0.190- 144 1.00 223 0.985 0.581 0.190- 145 1.00 224 0.985 0.419 0.190- 146 1.00 225 0.302 0.120 0.232- 147 0.99 226 0.302 0.880 0.232- 148 0.99 227 0.802 0.620 0.232- 149 0.99 228 0.802 0.380 0.232- 150 0.99 229 0.701 0.111 0.329- 151 0.99 230 0.701 0.889 0.329- 152 0.99 231 0.201 0.611 0.329- 153 0.99 232 0.201 0.389 0.329- 154 0.99 233 0.348 0.203 0.233- 147 0.99 234 0.348 0.797 0.233- 148 0.99 235 0.848 0.703 0.233- 149 0.99 236 0.848 0.297 0.233- 150 0.99 237 0.649 0.179 0.347- 151 1.01 238 0.649 0.821 0.347- 152 1.01 239 0.149 0.679 0.347- 153 1.01 240 0.149 0.321 0.347- 154 1.01 241 0.827 0.000 0.394- 155 0.99 242 0.327 0.500 0.394- 156 0.99 243 0.876 0.000 0.445- 155 0.99 244 0.376 0.500 0.445- 156 0.99 245 0.993 0.000 0.271- 119 2.03 94 2.03 93 2.03 90 2.06 89 2.06 121 2.09 5 3.89 3 3.98 246 0.493 0.500 0.271- 120 2.03 92 2.03 91 2.03 88 2.06 87 2.06 122 2.09 6 3.89 4 3.98 247 0.542 0.000 0.457- 53 2.00 54 2.00 95 2.01 96 2.01 65 2.02 248 0.042 0.500 0.457- 55 2.00 56 2.00 97 2.01 98 2.01 66 2.02 249 0.740 0.247 0.281- 151 2.02 107 2.03 106 2.05 126 2.05 150 2.10 127 2.23 13 3.68 12 3.99 250 0.740 0.753 0.281- 152 2.02 108 2.03 105 2.05 125 2.05 149 2.10 128 2.23 14 3.68 11 3.99 251 0.240 0.747 0.281- 153 2.02 109 2.03 104 2.05 124 2.05 148 2.10 129 2.23 15 3.68 10 3.99 252 0.240 0.253 0.281- 154 2.02 110 2.03 103 2.05 123 2.05 147 2.10 130 2.23 16 3.68 9 3.99 253 0.502 0.208 0.253- 139 1.98 71 2.04 143 2.05 75 2.08 83 2.14 25 2.65 254 0.502 0.792 0.253- 140 1.98 72 2.04 144 2.05 76 2.08 84 2.14 26 2.65 255 0.002 0.708 0.253- 141 1.98 73 2.04 145 2.05 77 2.08 85 2.14 27 2.65 256 0.002 0.292 0.253- 142 1.98 74 2.04 146 2.05 78 2.08 86 2.14 28 2.65 257 0.545 0.281 0.431- 135 2.00 67 2.03 49 2.06 99 2.08 29 2.64 45 2.72 258 0.545 0.719 0.431- 136 2.00 68 2.03 50 2.06 100 2.08 30 2.64 46 2.72 259 0.045 0.781 0.431- 137 2.00 69 2.03 51 2.06 101 2.08 31 2.64 47 2.72 260 0.045 0.219 0.431- 138 2.00 70 2.03 52 2.06 102 2.08 32 2.64 48 2.72 LATTYP: Found a simple orthorhombic cell. ALAT = 16.0556000000 B/A-ratio = 1.2381412093 C/A-ratio = 1.5882308976 Lattice vectors: A1 = ( 0.0000000000, -16.0556000000, 0.0000000000) A2 = ( 19.8791000000, 0.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 25.5000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a base centered orthorhombic cell. ALAT = 16.0556000000 B/A-ratio = 1.2381412093 C/A-ratio = 1.5882308976 Lattice vectors: A1 = ( -9.9395500000, -8.0278000000, 0.0000000000) A2 = ( 9.9395500000, -8.0278000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 25.5000000000) 2 primitive cells build up your supercell. 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 following result: LATTYP: Found a base centered orthorhombic cell. ALAT = 16.0556000000 B/A-ratio = 1.2381412093 C/A-ratio = 1.5882308976 Lattice vectors: A1 = ( -9.9395500000, -8.0278000000, 0.0000000000) A2 = ( 9.9395500000, -8.0278000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 25.5000000000) 2 primitive cells build up your supercell. 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 2 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 4069.4287 direct lattice vectors reciprocal lattice vectors -9.939550000 -8.027800000 0.000000000 -0.050304088 -0.062283565 0.000000000 9.939550000 -8.027800000 0.000000000 0.050304088 -0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 12.776549888 12.776549888 25.500000000 0.080060875 0.080060875 0.039215686 position of ions in fractional coordinates (direct lattice) 0.259232660 0.740767340 0.497571540 0.205317990 0.794682010 0.247218800 0.819053330 0.180946670 0.312456130 0.720584110 0.279415890 0.453321320 0.352965390 0.016962050 0.414429490 0.983037950 0.647034610 0.414429490 0.966088100 0.333929140 0.159751460 0.666070860 0.033911900 0.159751460 0.433982040 0.289801020 0.425076320 0.710198980 0.566017960 0.425076320 0.271482550 0.060139790 0.282889970 0.939860210 0.728517450 0.282889970 0.079902470 0.261639410 0.266533650 0.738360590 0.920097530 0.266533650 0.196605790 0.468428730 0.455717920 0.531571270 0.803394210 0.455717920 0.237735660 0.984667660 0.515763940 0.015332340 0.762264340 0.515763940 0.883447320 0.116552680 0.112112690 0.268642540 0.731357460 0.361960700 0.718330100 0.281669900 0.208845180 0.354879090 0.645120910 0.197652510 0.965375460 0.261571960 0.409275620 0.738428040 0.034624540 0.409275620 0.167509290 0.372692530 0.490458910 0.627307470 0.832490710 0.490458910 0.303421190 0.533379550 0.471207800 0.466620450 0.696578810 0.471207800 0.504019730 0.273762090 0.468735560 0.726237910 0.495980270 0.468735560 0.476599400 0.249194960 0.375059480 0.750805040 0.523400600 0.375059480 0.513868920 0.486131080 0.523245340 0.321536740 0.228526620 0.433161980 0.771473380 0.678463260 0.433161980 0.316273060 0.144707900 0.240028200 0.855292100 0.683726940 0.240028200 0.166371060 0.291806480 0.306235030 0.708193520 0.833628940 0.306235030 0.263336380 0.114366240 0.331944830 0.885633760 0.736663620 0.331944830 0.137290340 0.271753980 0.214657830 0.728246020 0.862709660 0.214657830 0.168823060 0.998588860 0.262249160 0.001411140 0.831176940 0.262249160 0.015830020 0.153185440 0.274728930 0.846814560 0.984169980 0.274728930 0.430995830 0.403553270 0.416321130 0.596446730 0.569004170 0.416321130 0.205376260 0.419205960 0.401604420 0.580794040 0.794623740 0.401604420 0.346356050 0.985002690 0.285456080 0.014997310 0.653643950 0.285456080 0.002441650 0.334419570 0.267432900 0.665580430 0.997558350 0.267432900 0.119422100 0.538020260 0.455844860 0.461979740 0.880577900 0.455844860 0.570536680 0.429463320 0.174647880 0.431804910 0.568195090 0.307484060 0.013447620 0.986552380 0.350930630 0.000552350 0.999447650 0.189576130 0.545624050 0.076771250 0.347617910 0.923228750 0.454375950 0.347617910 0.095122920 0.530505540 0.203813290 0.469494460 0.904877080 0.203813290 0.307009510 0.987621910 0.161072380 0.012378090 0.692990490 0.161072380 0.112702000 0.119131160 0.461290540 0.880868840 0.887298000 0.461290540 0.418168840 0.351818960 0.295721620 0.648181040 0.581831160 0.295721620 0.355375080 0.394213560 0.193075680 0.605786440 0.644624920 0.193075680 0.517535380 0.119012560 0.230867020 0.880987440 0.482464620 0.230867020 0.157224880 0.517036680 0.316454750 0.482963320 0.842775120 0.316454750 0.125383870 0.874616130 0.405864200 0.562378680 0.437621320 0.517501480 0.504682410 0.495317590 0.560462860 0.579255520 0.420744480 0.137108800 0.398470650 0.601529350 0.335703740 0.616280330 0.383719670 0.191204420 0.404712730 0.595287270 0.274957430 0.055412960 0.944587040 0.372599610 0.961005270 0.038994730 0.165248410 0.975583350 0.024416650 0.375052320 0.040677680 0.959322320 0.168066380 0.602293890 0.059360650 0.371110140 0.940639350 0.397706110 0.371110140 0.065865410 0.587636010 0.186018310 0.412363990 0.934134590 0.186018310 0.523566500 0.143551900 0.359962810 0.856448100 0.476433500 0.359962810 0.173348660 0.554712360 0.203811730 0.445287640 0.826651340 0.203811730 0.302158210 0.050194790 0.183225660 0.949805210 0.697841790 0.183225660 0.157766630 0.074321330 0.481903150 0.925678670 0.842233370 0.481903150 0.305875860 0.011641460 0.124995370 0.988358540 0.694124140 0.124995370 0.046802050 0.116049290 0.480731140 0.883950710 0.953197950 0.480731140 0.439589270 0.311179590 0.326769520 0.688820410 0.560410730 0.326769520 0.341524320 0.467237060 0.190846930 0.532762940 0.658475680 0.190846930 0.424565680 0.427087140 0.307038700 0.572912860 0.575434320 0.307038700 0.434491090 0.404167830 0.189904410 0.595832170 0.565508910 0.189904410 0.578101000 0.181586080 0.232156670 0.818413920 0.421899000 0.232156670 0.187692860 0.590370400 0.329321490 0.409629600 0.812307140 0.329321490 0.449309150 0.144548710 0.232864810 0.855451290 0.550690850 0.232864810 0.171917940 0.470700840 0.346509080 0.529299160 0.828082060 0.346509080 0.172717930 0.827282070 0.394094320 0.123796680 0.876203320 0.444629240 0.007445680 0.992554320 0.271431530 0.458477250 0.541522750 0.456921800 0.013102590 0.492972370 0.281028760 0.507027630 0.986897410 0.281028760 0.289808570 0.294518530 0.252889180 0.705481470 0.710191430 0.252889180 0.173872390 0.263984930 0.431386520 0.736015070 0.826127610 0.431386520 ion indices of the primitive-cell ions primitive index ion index 1 1 2 3 3 5 4 7 5 11 6 12 7 13 8 14 9 17 10 18 11 23 12 24 13 25 14 26 15 29 16 30 17 35 18 36 19 37 20 39 21 41 22 43 23 45 24 46 25 49 26 50 27 53 28 54 29 57 30 58 31 61 32 62 33 65 34 69 35 70 36 73 37 74 38 75 39 76 40 81 41 82 42 83 43 84 44 89 45 90 46 93 47 94 48 95 49 96 50 99 51 100 52 105 53 106 54 107 55 108 56 111 57 112 58 115 59 117 60 119 61 121 62 125 63 126 64 127 65 128 66 133 67 134 68 137 69 138 70 139 71 140 72 143 73 144 74 149 75 150 76 151 77 152 78 155 79 157 80 159 81 161 82 163 83 165 84 167 85 169 86 171 87 173 88 175 89 179 90 180 91 181 92 182 93 187 94 188 95 189 96 190 97 195 98 196 99 199 100 200 101 203 102 204 103 207 104 208 105 209 106 210 107 213 108 214 109 217 110 218 111 221 112 222 113 227 114 228 115 229 116 230 117 235 118 236 119 237 120 238 121 241 122 243 123 245 124 247 125 249 126 250 127 253 128 254 129 257 130 258 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050304088 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.039215686 0.000000000 0.000000000 1.000000000 Length of vectors 0.050304088 0.062283565 0.039215686 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 704 number of dos NEDOS = 301 number of ions NIONS = 260 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 6761 max aug-charges IRDMAX= 32478 dimension x,y,z NGX = 180 NGY = 140 NGZ = 224 dimension x,y,z NGXF= 360 NGYF= 280 NGZF= 448 support grid NGXF= 360 NGYF= 280 NGZF= 448 ions per type = 16 16 16 108 88 16 NGX,Y,Z is equivalent to a cutoff of 15.05, 14.50, 14.60 a.u. NGXF,Y,Z is equivalent to a cutoff of 30.11, 28.99, 29.21 a.u. SYSTEM = kainite_001_3rd_0.02_D2_accurate_700_rea POSCAR = kainite_001_3rd_0.02_D2_accurate_700_rea Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 700.0 eV 51.45 Ry 7.17 a.u. 42.88 34.64 55.01*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= -0.903E-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 32.07 35.45 16.00 1.00 24.30 Ionic Valenz ZVAL = 9.00 6.00 7.00 6.00 1.00 2.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.02 0.99 0.73 0.32 1.36 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 1120.0000 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 = 0.36E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 31.30 211.25 Fermi-wavevector in a.u.,A,eV,Ry = 0.845200 1.597197 9.719508 0.714364 Thomas-Fermi vector in A = 1.960351 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 144 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 : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.74076734 0.00000000 0.49757154 0.24076734 0.50000000 0.49757154 0.79468201 0.00000000 0.24721880 0.29468201 0.50000000 0.24721880 0.18094667 0.00000000 0.31245613 0.68094667 0.50000000 0.31245613 0.27941589 0.00000000 0.45332132 0.77941589 0.50000000 0.45332132 0.33199833 0.31503628 0.41442949 0.33199833 0.68496372 0.41442949 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11.76290877 0.06390296 1.86111024 11.76290877 9.28006205 1.84649194 7.54090131 9.28006205 14.20910806 7.54090131 19.21961205 9.87429194 7.54090131 19.21961205 6.18130806 7.54090131 10.32558701 2.01025232 4.92342984 10.32558701 14.04534768 4.92342984 0.38603701 10.03805232 4.92342984 0.38603701 6.01754768 4.92342984 5.97841250 2.91772045 5.88710901 5.97841250 13.13787955 5.88710901 15.91796250 10.94552045 5.88710901 15.91796250 5.11007955 5.88710901 13.51591738 2.61496305 8.06959612 13.51591738 13.44063695 8.06959612 3.57636738 10.64276305 8.06959612 3.57636738 5.41283695 8.06959612 17.38658151 0.00000000 10.34953710 7.44703151 8.02780000 10.34953710 8.69951798 0.00000000 13.19628774 18.63906798 8.02780000 13.19628774 9.84646790 0.00000000 14.29180293 19.78601790 8.02780000 14.29180293 8.36402159 0.00000000 3.49627440 18.30357159 8.02780000 3.49627440 11.95786210 0.00000000 8.56044537 2.01831210 8.02780000 8.56044537 7.62800169 0.00000000 4.87571271 17.56755169 8.02780000 4.87571271 11.83377517 0.00000000 7.01141447 1.89422517 8.02780000 7.01141447 18.77754023 0.00000000 9.50129006 8.83799043 8.02780000 9.50129006 0.77518014 0.00000000 4.21383445 10.71473014 8.02780000 4.21383445 0.48538103 0.00000000 9.56383416 10.42493103 8.02780000 9.56383416 19.07046433 0.00000000 4.28569269 9.13091433 8.02780000 4.28569269 4.54303791 2.71616968 9.46330857 4.54303791 13.33943032 9.46330857 14.48258791 10.74396968 9.46330857 14.48258791 5.31163032 9.46330857 15.12571497 2.78162130 4.74346691 15.12571497 13.27397870 4.74346691 5.18616497 10.80942130 4.74346691 5.18616497 5.24617870 4.74346691 6.16237588 2.67230691 9.17905165 6.16237588 13.38329309 9.17905165 16.10192588 10.70010691 9.17905165 16.10192588 5.35549309 9.17905165 13.73013356 2.18307174 5.19719911 13.73013356 13.87252826 5.19719911 3.79058356 10.21087174 5.19719911 3.79058356 5.84472826 5.19719911 7.43514699 5.19918059 4.67225433 7.43514699 10.85641941 4.67225433 17.37469699 13.22698059 4.67225433 17.37469699 2.82861941 4.67225433 9.11014127 6.16464427 12.28853033 9.11014127 9.89095573 12.28853033 19.04969127 14.19244427 12.28853033 19.04969127 1.86315573 12.28853033 7.01499247 5.47883446 3.18738194 7.01499247 10.57676554 3.18738194 16.95454247 13.50663446 3.18738194 16.95454247 2.54896554 3.18738194 10.62783640 6.72046201 12.25864407 10.62783640 9.33513799 12.25864407 0.68828640 14.74826201 12.25864407 0.68828640 1.30733799 12.25864407 8.66321557 2.00077775 8.33262276 8.66321557 14.05482225 8.33262276 18.60276557 10.02857775 8.33262276 18.60276557 6.02702225 8.33262276 11.18907806 1.53522539 4.86659671 11.18907806 14.52037461 4.86659671 1.24952806 9.56302539 4.86659671 1.24952806 6.49257461 4.86659671 9.96461218 1.19090149 7.82948685 9.96461218 14.86469851 7.82948685 0.02506218 9.21870149 7.82948685 0.02506218 6.83689851 7.82948685 9.63815044 1.29521392 4.84256245 9.63815044 14.76038608 4.84256245 19.57770044 9.32301392 4.84256245 19.57770044 6.73258608 4.84256245 5.99837013 1.92918406 5.91999509 5.99837013 14.12641594 5.91999509 15.93792013 9.95698406 5.91999509 15.93792013 6.09861594 5.91999509 13.94198354 1.78166376 8.39769799 13.94198354 14.27393624 8.39769799 4.00243354 9.80946376 8.39769799 4.00243354 6.24613624 8.39769799 6.91036837 3.26042787 5.93805266 6.91036837 12.79517213 5.93805266 16.84991837 11.28822787 5.93805266 16.84991837 4.76737213 5.93805266 12.90931757 2.86898496 8.83598154 12.90931757 13.18661504 8.83598154 2.96976757 10.89678496 8.83598154 2.96976757 5.15881504 8.83598154 16.44562300 0.00000000 10.04940516 6.50607300 8.02780000 10.04940516 17.41813342 0.00000000 11.33804562 7.47858342 8.02780000 11.33804562 19.73108658 0.00000000 6.92150402 9.79153658 8.02780000 6.92150402 10.76498490 0.00000000 11.65150590 0.82543490 8.02780000 11.65150590 14.70923967 3.96513144 7.16623338 14.70923967 12.09046856 7.16623338 4.76968967 11.99293144 7.16623338 4.76968967 4.06266856 7.16623338 9.98636488 3.33693891 6.44867409 9.98636488 12.71866109 6.44867409 0.04681488 11.36473891 6.44867409 0.04681488 4.69086109 6.44867409 10.83522810 4.51276901 11.00035626 10.83522810 11.54283099 11.00035626 0.89567810 12.54056901 11.00035626 0.89567810 3.51503099 11.00035626 -------------------------------------------------------------------------------------------------------- use serial FFT for orbitals x direction half grid k-point 1 : 0.0000 0.0000 0.0000 plane waves: 171068 maximum and minimum number of plane-waves per node : 171068 171068 maximum number of plane-waves: 171068 maximum index in each direction: IXMAX= 42 IYMAX= 34 IZMAX= 55 IXMIN= 0 IYMIN= -34 IZMIN= -54 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 180 NGY is ok and might be reduce to 140 NGZ is ok and might be reduce to 224 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 590898. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 67511. kBytes fftplans : 72624. kBytes grid : 359143. kBytes one-center: 1054. kBytes wavefun : 60566. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 85 NGY = 69 NGZ =111 (NGX =360 NGY =280 NGZ =448) gives a total of 651015 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1120.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 6537 Maximum index for augmentation-charges 2096 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.088 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 3x 2x 3 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1375582E+05 (-0.6096663E+05) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -314804.34442983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3550.79249346 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.06987535 eigenvalues EBANDS = -1902.20422990 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 13755.81962740 eV energy without entropy = 13755.88950275 energy(sigma->0) = 13755.85456508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1305428E+05 (-0.1262092E+05) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -314804.34442983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3550.79249346 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14956.55200772 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 701.54172493 eV energy without entropy = 701.54172493 energy(sigma->0) = 701.54172493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2142833E+04 (-0.2135355E+04) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -314804.34442983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3550.79249346 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -17099.38498942 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1441.29125676 eV energy without entropy = -1441.29125676 energy(sigma->0) = -1441.29125676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6260974E+02 (-0.6239056E+02) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -314804.34442983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3550.79249346 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -17161.99473030 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1503.90099765 eV energy without entropy = -1503.90099765 energy(sigma->0) = -1503.90099765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2710168E+01 (-0.2707843E+01) number of electron 1119.9999970 magnetization augmentation part 84.9447276 magnetization Broyden mixing: rms(total) = 0.17916E+02 rms(broyden)= 0.17916E+02 rms(prec ) = 0.18104E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -314804.34442983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3550.79249346 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -17164.70489863 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1506.61116597 eV energy without entropy = -1506.61116597 energy(sigma->0) = -1506.61116597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1601938E+03 (-0.7226592E+02) number of electron 1119.9999977 magnetization augmentation part 70.0255902 magnetization Broyden mixing: rms(total) = 0.10768E+02 rms(broyden)= 0.10768E+02 rms(prec ) = 0.10787E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6688 1.6688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -316748.88912966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3672.99313887 PAW double counting = 82333.28689246 -81613.99310831 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -15136.75121370 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1346.41734292 eV energy without entropy = -1346.41734292 energy(sigma->0) = -1346.41734292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2155372E+01 (-0.4440619E+01) number of electron 1119.9999977 magnetization augmentation part 69.6790443 magnetization Broyden mixing: rms(total) = 0.15811E+01 rms(broyden)= 0.15811E+01 rms(prec ) = 0.16103E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 1.1076 1.6854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -317327.84581177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3699.08503164 PAW double counting = 120580.33319466 -119864.42236693 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14578.34809586 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1344.26197085 eV energy without entropy = -1344.26197085 energy(sigma->0) = -1344.26197085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.7635543E+00 (-0.2482695E+00) number of electron 1119.9999977 magnetization augmentation part 70.0026048 magnetization Broyden mixing: rms(total) = 0.58768E+00 rms(broyden)= 0.58768E+00 rms(prec ) = 0.62017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5732 1.0442 1.6618 2.0136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -317489.45607394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3702.43293499 PAW double counting = 125585.10343646 -124871.00393979 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14417.51085170 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1343.49841658 eV energy without entropy = -1343.49841658 energy(sigma->0) = -1343.49841658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4731946E+00 (-0.6742767E-01) number of electron 1119.9999977 magnetization augmentation part 69.9332945 magnetization Broyden mixing: rms(total) = 0.16269E+00 rms(broyden)= 0.16269E+00 rms(prec ) = 0.19817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5279 2.2580 1.7219 1.0659 1.0659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -317739.24950827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3708.95691781 PAW double counting = 127973.09707636 -127260.88701350 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14171.87877178 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1343.02522196 eV energy without entropy = -1343.02522196 energy(sigma->0) = -1343.02522196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1215529E+00 (-0.2381044E-01) number of electron 1119.9999977 magnetization augmentation part 69.8733184 magnetization Broyden mixing: rms(total) = 0.10328E+00 rms(broyden)= 0.10328E+00 rms(prec ) = 0.13190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5162 2.1326 2.1326 1.3635 1.0834 0.8690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -317849.77012439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3710.72095769 PAW double counting = 128376.69109655 -127664.61631887 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14062.86535744 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.90366906 eV energy without entropy = -1342.90366906 energy(sigma->0) = -1342.90366906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6244993E-01 (-0.7204021E-02) number of electron 1119.9999977 magnetization augmentation part 69.8727162 magnetization Broyden mixing: rms(total) = 0.51294E-01 rms(broyden)= 0.51293E-01 rms(prec ) = 0.78953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5430 2.3650 2.3650 1.5034 1.0509 0.9869 0.9869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -317936.65903699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.32001214 PAW double counting = 128347.37882006 -127634.98487755 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13976.83221419 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.84121912 eV energy without entropy = -1342.84121912 energy(sigma->0) = -1342.84121912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2947107E-01 (-0.3147821E-02) number of electron 1119.9999977 magnetization augmentation part 69.8649721 magnetization Broyden mixing: rms(total) = 0.29050E-01 rms(broyden)= 0.29050E-01 rms(prec ) = 0.51257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5711 2.7537 2.4603 1.6314 1.1423 0.9560 1.0268 1.0268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318011.96026663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.81419004 PAW double counting = 128350.90683113 -127638.31579766 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13902.19278233 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.81174805 eV energy without entropy = -1342.81174805 energy(sigma->0) = -1342.81174805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1602298E-02 (-0.2802648E-02) number of electron 1119.9999977 magnetization augmentation part 69.8636731 magnetization Broyden mixing: rms(total) = 0.20648E-01 rms(broyden)= 0.20648E-01 rms(prec ) = 0.33464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6711 3.5078 2.5302 1.8672 1.3940 0.8871 1.0511 1.0657 1.0657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318080.69614010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.03554616 PAW double counting = 128316.88224653 -127604.13109802 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13833.83677773 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.81014575 eV energy without entropy = -1342.81014575 energy(sigma->0) = -1342.81014575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1644100E-01 (-0.2028936E-02) number of electron 1119.9999977 magnetization augmentation part 69.8602951 magnetization Broyden mixing: rms(total) = 0.10240E-01 rms(broyden)= 0.10239E-01 rms(prec ) = 0.16147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7697 4.7263 2.5286 2.0762 1.5774 1.0512 1.0512 1.0688 0.9240 0.9240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318146.57069662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.17695953 PAW double counting = 128282.08213591 -127569.27409560 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13768.17696736 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.82658675 eV energy without entropy = -1342.82658675 energy(sigma->0) = -1342.82658675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1274986E-01 (-0.1161206E-02) number of electron 1119.9999977 magnetization augmentation part 69.8591394 magnetization Broyden mixing: rms(total) = 0.13340E-01 rms(broyden)= 0.13339E-01 rms(prec ) = 0.15384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6548 4.8527 2.5286 2.1007 1.5996 1.0413 1.0413 1.1136 0.9908 0.6963 0.5828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318175.07215446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.22295698 PAW double counting = 128259.09109614 -127546.30430176 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13739.71301092 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.83933661 eV energy without entropy = -1342.83933661 energy(sigma->0) = -1342.83933661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3797912E-02 (-0.9155655E-04) number of electron 1119.9999977 magnetization augmentation part 69.8595243 magnetization Broyden mixing: rms(total) = 0.11855E-01 rms(broyden)= 0.11855E-01 rms(prec ) = 0.13575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6483 4.8596 2.4631 2.0126 1.7333 1.0205 1.0205 1.0545 1.0545 1.1305 0.7973 0.9848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318179.55835862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.22151169 PAW double counting = 128255.87316263 -127543.10362192 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13735.21190573 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.84313452 eV energy without entropy = -1342.84313452 energy(sigma->0) = -1342.84313452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6212597E-02 (-0.5239693E-04) number of electron 1119.9999977 magnetization augmentation part 69.8592936 magnetization Broyden mixing: rms(total) = 0.52598E-02 rms(broyden)= 0.52596E-02 rms(prec ) = 0.72944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7417 5.5475 2.5038 2.1645 2.1645 1.4740 1.1285 1.1285 1.1222 0.9952 0.8847 0.8935 0.8935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318185.51326522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.21386773 PAW double counting = 128245.66537228 -127532.92272855 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13729.22867077 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.84934712 eV energy without entropy = -1342.84934712 energy(sigma->0) = -1342.84934712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7716934E-02 (-0.4502514E-04) number of electron 1119.9999977 magnetization augmentation part 69.8602167 magnetization Broyden mixing: rms(total) = 0.40973E-02 rms(broyden)= 0.40972E-02 rms(prec ) = 0.51233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7904 6.2470 2.9825 2.4820 2.0533 1.5458 1.0137 1.0137 1.0661 1.0661 1.0518 1.0518 0.8076 0.8941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318194.72921895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.18843350 PAW double counting = 128239.92438656 -127527.20197152 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13719.97477106 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.85706405 eV energy without entropy = -1342.85706405 energy(sigma->0) = -1342.85706405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2919317E-02 (-0.1456712E-04) number of electron 1119.9999977 magnetization augmentation part 69.8598479 magnetization Broyden mixing: rms(total) = 0.35956E-02 rms(broyden)= 0.35956E-02 rms(prec ) = 0.42095E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7958 6.4985 3.1717 2.4197 1.8986 1.4364 1.4364 1.3708 1.1936 0.9417 0.9417 1.0190 1.0190 0.9357 0.8585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318199.07153253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.18692094 PAW double counting = 128243.24045491 -127530.52466279 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13715.62724131 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.85998337 eV energy without entropy = -1342.85998337 energy(sigma->0) = -1342.85998337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2164884E-02 (-0.1091714E-04) number of electron 1119.9999977 magnetization augmentation part 69.8597346 magnetization Broyden mixing: rms(total) = 0.13448E-02 rms(broyden)= 0.13448E-02 rms(prec ) = 0.19736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8060 6.6612 3.4626 2.2899 2.2899 1.6066 1.4540 1.4540 0.9552 0.9552 1.0969 1.0969 1.0813 0.9371 0.9371 0.8113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318201.41643678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.18796392 PAW double counting = 128247.02720513 -127534.30213347 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13713.29482447 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.86214826 eV energy without entropy = -1342.86214826 energy(sigma->0) = -1342.86214826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1352031E-02 (-0.4513004E-05) number of electron 1119.9999977 magnetization augmentation part 69.8597210 magnetization Broyden mixing: rms(total) = 0.12342E-02 rms(broyden)= 0.12342E-02 rms(prec ) = 0.15562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8748 7.0570 4.1437 2.4807 2.4807 1.8350 1.4855 1.4855 1.2797 0.9663 0.9663 0.9835 0.9835 1.0280 1.0280 0.9621 0.8308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318203.02487242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.18964653 PAW double counting = 128246.62662596 -127533.89739604 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13711.69358172 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.86350029 eV energy without entropy = -1342.86350029 energy(sigma->0) = -1342.86350029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8078859E-03 (-0.3494698E-05) number of electron 1119.9999977 magnetization augmentation part 69.8597233 magnetization Broyden mixing: rms(total) = 0.57203E-03 rms(broyden)= 0.57201E-03 rms(prec ) = 0.79731E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9193 7.3747 4.7643 2.6062 2.6062 1.9474 1.5390 1.5390 1.4278 0.9457 0.9457 1.0487 1.0487 1.0405 1.0405 1.0093 0.8719 0.8719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318204.22714259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.19232843 PAW double counting = 128246.67092693 -127533.94074317 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13710.49575518 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.86430817 eV energy without entropy = -1342.86430817 energy(sigma->0) = -1342.86430817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.3878559E-03 (-0.1091744E-05) number of electron 1119.9999977 magnetization augmentation part 69.8597165 magnetization Broyden mixing: rms(total) = 0.33804E-03 rms(broyden)= 0.33801E-03 rms(prec ) = 0.49364E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9466 7.7318 5.2659 3.0130 2.3992 2.1686 1.5380 1.5380 1.5871 0.9640 0.9640 1.0074 1.0074 1.1152 1.1152 1.0107 0.9036 0.9036 0.8053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318204.72858251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.19339773 PAW double counting = 128246.27249389 -127533.54153977 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13709.99654279 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.86469603 eV energy without entropy = -1342.86469603 energy(sigma->0) = -1342.86469603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2163993E-03 ( 0.1762171E-06) number of electron 1119.9999977 magnetization augmentation part 69.8596635 magnetization Broyden mixing: rms(total) = 0.23500E-03 rms(broyden)= 0.23499E-03 rms(prec ) = 0.34274E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9603 7.9733 5.6498 3.0914 2.4796 2.2160 1.7859 1.5129 1.5129 0.9458 0.9458 1.0736 1.0736 1.1867 1.1867 0.9252 0.9252 1.0044 0.9133 0.8446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318204.95467440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.19409591 PAW double counting = 128246.45532194 -127533.72412373 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13709.77160956 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.86491243 eV energy without entropy = -1342.86491243 energy(sigma->0) = -1342.86491243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1556078E-03 ( 0.3147246E-06) number of electron 1119.9999977 magnetization augmentation part 69.8596502 magnetization Broyden mixing: rms(total) = 0.15911E-03 rms(broyden)= 0.15910E-03 rms(prec ) = 0.22714E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0107 8.1044 6.1071 3.6289 2.6665 2.3540 2.0180 1.5270 1.5270 1.3067 1.3067 0.9610 0.9610 1.0437 1.0437 1.1094 0.9458 0.9458 0.8249 0.9162 0.9162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318205.05754979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.19331538 PAW double counting = 128245.93658205 -127533.20628623 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13709.66720685 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.86506804 eV energy without entropy = -1342.86506804 energy(sigma->0) = -1342.86506804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1357160E-03 ( 0.2555707E-06) number of electron 1119.9999977 magnetization augmentation part 69.8596447 magnetization Broyden mixing: rms(total) = 0.10785E-03 rms(broyden)= 0.10785E-03 rms(prec ) = 0.13435E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0365 8.3933 6.3091 4.0354 2.8059 2.5000 2.1927 1.5227 1.5227 1.6031 0.9541 0.9541 1.0977 1.0977 1.0991 1.0991 1.0217 0.9758 0.9758 0.8973 0.8973 0.8118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318205.12329679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.19277218 PAW double counting = 128245.81060078 -127533.08075430 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13709.60060303 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.86520375 eV energy without entropy = -1342.86520375 energy(sigma->0) = -1342.86520375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.3960085E-04 ( 0.5233661E-06) number of electron 1119.9999977 magnetization augmentation part 69.8596666 magnetization Broyden mixing: rms(total) = 0.88737E-04 rms(broyden)= 0.88735E-04 rms(prec ) = 0.10042E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0214 8.4461 6.5423 4.1409 3.0207 2.4901 2.1544 1.5081 1.5081 1.6994 1.2087 1.2087 0.9625 0.9625 1.0961 1.0961 1.0023 1.0023 1.0223 0.8977 0.8977 0.8021 0.8021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318205.14197190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.19230861 PAW double counting = 128245.99207894 -127533.26220714 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13709.58152927 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.86524335 eV energy without entropy = -1342.86524335 energy(sigma->0) = -1342.86524335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1284252E-04 ( 0.5892160E-06) number of electron 1119.9999977 magnetization augmentation part 69.8596697 magnetization Broyden mixing: rms(total) = 0.91917E-04 rms(broyden)= 0.91916E-04 rms(prec ) = 0.98340E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0323 8.6210 6.7263 4.4452 3.0712 2.3614 2.1811 1.9703 1.5550 1.5550 1.2253 1.2253 0.9581 0.9581 1.0566 1.0566 1.2123 1.1031 1.1031 0.8769 0.8769 0.8956 0.8956 0.8128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318205.14239613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.19218727 PAW double counting = 128246.14207307 -127533.41216168 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13709.58103615 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.86525620 eV energy without entropy = -1342.86525620 energy(sigma->0) = -1342.86525620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.8258081E-05 ( 0.6076597E-06) number of electron 1119.9999977 magnetization augmentation part 69.8596697 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 848.63648647 Ewald energy TEWEN = 253749.96971450 -Hartree energ DENC = -318205.14898679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.19216223 PAW double counting = 128246.14685260 -127533.41687511 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13709.57449479 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.86526445 eV energy without entropy = -1342.86526445 energy(sigma->0) = -1342.86526445 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5211 2 -38.5211 3 -39.6177 4 -39.6177 5 -39.2016 6 -39.2016 7 -39.5785 8 -39.5785 9 -38.3108 10 -38.3108 11 -38.3108 12 -38.3108 13 -39.7850 14 -39.7850 15 -39.7850 16 -39.7850 17 -98.0285 18 -98.0285 19 -98.0285 20 -98.0285 21 -98.9764 22 -98.9764 23 -98.9764 24 -98.9764 25 -98.9370 26 -98.9370 27 -98.9370 28 -98.9370 29 -97.7820 30 -97.7820 31 -97.7820 32 -97.7820 33 -95.3808 34 -95.3808 35 -95.3808 36 -95.3808 37 -96.5669 38 -96.5669 39 -97.2824 40 -97.2824 41 -97.9538 42 -97.9538 43 -97.9921 44 -97.9921 45 -96.5984 46 -96.5984 47 -96.5984 48 -96.5984 49 -77.2553 50 -77.2553 51 -77.2553 52 -77.2553 53 -77.5469 54 -77.5469 55 -77.5469 56 -77.5469 57 -77.3984 58 -77.3984 59 -77.3984 60 -77.3984 61 -77.7770 62 -77.7770 63 -77.7770 64 -77.7770 65 -79.2975 66 -79.2975 67 -77.6618 68 -77.6618 69 -77.6618 70 -77.6618 71 -78.9815 72 -78.9815 73 -78.9815 74 -78.9815 75 -78.4154 76 -78.4154 77 -78.4154 78 -78.4154 79 -78.1990 80 -78.1990 81 -78.1990 82 -78.1990 83 -78.4234 84 -78.4234 85 -78.4234 86 -78.4234 87 -78.5999 88 -78.5999 89 -78.5999 90 -78.5999 91 -78.5480 92 -78.5480 93 -78.5480 94 -78.5480 95 -77.6246 96 -77.6246 97 -77.6246 98 -77.6246 99 -77.5398 100 -77.5398 101 -77.5398 102 -77.5398 103 -78.7221 104 -78.7221 105 -78.7221 106 -78.7221 107 -78.7101 108 -78.7101 109 -78.7101 110 -78.7101 111 -77.2320 112 -77.2320 113 -77.2320 114 -77.2320 115 -80.2236 116 -80.2236 117 -79.1991 118 -79.1991 119 -78.2062 120 -78.2062 121 -78.7846 122 -78.7846 123 -78.6404 124 -78.6404 125 -78.6404 126 -78.6404 127 -79.4277 128 -79.4277 129 -79.4277 130 -79.4277 131 -79.7172 132 -79.7172 133 -79.7172 134 -79.7172 135 -78.4171 136 -78.4171 137 -78.4171 138 -78.4171 139 -78.5828 140 -78.5828 141 -78.5828 142 -78.5828 143 -79.6064 144 -79.6064 145 -79.6064 146 -79.6064 147 -79.2820 148 -79.2820 149 -79.2820 150 -79.2820 151 -78.4401 152 -78.4401 153 -78.4401 154 -78.4401 155 -78.2625 156 -78.2625 157 -42.8403 158 -42.8403 159 -43.3224 160 -43.3224 161 -44.2310 162 -44.2310 163 -42.8956 164 -42.8956 165 -43.1308 166 -43.1308 167 -42.6379 168 -42.6379 169 -41.2544 170 -41.2544 171 -41.7637 172 -41.7637 173 -42.1851 174 -42.1851 175 -42.9944 176 -42.9944 177 -41.8565 178 -41.8565 179 -41.8565 180 -41.8565 181 -42.7301 182 -42.7301 183 -42.7301 184 -42.7301 185 -41.8293 186 -41.8293 187 -41.8293 188 -41.8293 189 -43.1176 190 -43.1176 191 -43.1176 192 -43.1176 193 -43.0211 194 -43.0211 195 -43.0211 196 -43.0211 197 -40.6450 198 -40.6450 199 -40.6450 200 -40.6450 201 -43.8470 202 -43.8470 203 -43.8470 204 -43.8470 205 -42.5346 206 -42.5346 207 -42.5346 208 -42.5346 209 -41.3778 210 -41.3778 211 -41.3778 212 -41.3778 213 -43.1618 214 -43.1618 215 -43.1618 216 -43.1618 217 -42.0596 218 -42.0596 219 -42.0596 220 -42.0596 221 -42.9173 222 -42.9173 223 -42.9173 224 -42.9173 225 -42.7681 226 -42.7681 227 -42.7681 228 -42.7681 229 -41.9686 230 -41.9686 231 -41.9686 232 -41.9686 233 -42.6784 234 -42.6784 235 -42.6784 236 -42.6784 237 -41.3348 238 -41.3348 239 -41.3348 240 -41.3348 241 -41.9717 242 -41.9717 243 -41.6244 244 -41.6244 245 -42.6709 246 -42.6709 247 -42.4569 248 -42.4569 249 -42.9073 250 -42.9073 251 -42.9073 252 -42.9073 253 -43.4778 254 -43.4778 255 -43.4778 256 -43.4778 257 -42.9131 258 -42.9131 259 -42.9131 260 -42.9131 E-fermi : -2.2544 XC(G=0): -3.6821 alpha+bet : -2.8951 Fermi energy: -2.2543954200 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5007 2.00000 2 -32.5007 2.00000 3 -32.5000 2.00000 4 -32.5000 2.00000 5 -32.3384 2.00000 6 -32.3384 2.00000 7 -32.2704 2.00000 8 -32.2704 2.00000 9 -31.9245 2.00000 10 -31.9245 2.00000 11 -31.2256 2.00000 12 -31.2256 2.00000 13 -31.0435 2.00000 14 -31.0435 2.00000 15 -31.0434 2.00000 16 -31.0434 2.00000 17 -27.4654 2.00000 18 -27.4632 2.00000 19 -27.4560 2.00000 20 -27.4538 2.00000 21 -27.4160 2.00000 22 -27.4136 2.00000 23 -27.4090 2.00000 24 -27.4066 2.00000 25 -26.4030 2.00000 26 -26.4028 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----------------------------- K 10.800 1.485 S 5.570 1.683 Cl 5.070 1.639 O 0.700 1.342 H 0.140 1.001 Mg 5.710 1.364 vdW correction parametrized for the method IVDW = 1 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 2129714 Edisp (eV): -18.12616 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 848.63649 848.63649 848.63649 Ewald 281824.01633277131.37273************ -0.00000 -0.00000 -769.27700 Hartree298589.33750296198.29159************ 0.00000 -0.00000 -444.88203 E(xc) -5006.36270 -5020.77053 -5019.37419 -0.00000 0.00000 -2.96219 Local ************************566429.40937 0.00000 0.00000 1139.79459 n-local -1342.24431 -1356.26768 -1384.19173 0.00000 0.00000 -3.54086 augment 298.84767 336.40192 323.65744 -0.00000 -0.00000 3.77093 Kinetic 20093.54892 20734.54237 20600.04898 0.00000 -0.00000 78.71503 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.14622 -21.58972 -16.81595 0.00000 0.00000 -0.29861 ------------------------------------------------------------------------------------- Total -13.02809 8.44508 -6.95744 0.00000 0.00000 1.31986 in kB -2.56465 1.66246 -1.36961 0.00000 0.00000 0.25982 external pressure = -0.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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7.84084 0.035825 -0.000000 0.006483 19.61177 0.00000 8.94873 0.037528 -0.000000 -0.010760 9.67222 8.02780 8.94873 0.037528 -0.000000 -0.010760 19.86812 0.00000 4.83419 0.004235 -0.000000 -0.005801 9.92857 8.02780 4.83419 0.004235 -0.000000 -0.005801 5.27936 3.03134 8.86426 -0.012758 -0.005684 -0.001665 5.27936 13.02426 8.86426 -0.012758 0.005684 -0.001665 15.21891 11.05914 8.86426 -0.012758 -0.005684 -0.001665 15.21891 4.99646 8.86426 -0.012758 0.005684 -0.001665 14.26706 3.00538 5.19724 0.005930 -0.006889 0.006376 14.26706 13.05022 5.19724 0.005930 0.006889 0.006376 4.32751 11.03318 5.19724 0.005930 -0.006889 0.006376 4.32751 5.02242 5.19724 0.005930 0.006889 0.006376 6.76498 5.66256 4.10735 -0.030737 0.015372 0.010952 6.76498 10.39304 4.10735 -0.030737 -0.015372 0.010952 16.70453 13.69036 4.10735 -0.030737 0.015372 0.010952 16.70453 2.36524 4.10735 -0.030737 -0.015372 0.010952 10.00345 6.16669 11.76291 -0.016718 -0.006795 0.017442 10.00345 9.88891 11.76291 -0.016718 0.006795 0.017442 0.06390 14.19449 11.76291 -0.016718 -0.006795 0.017442 0.06390 1.86111 11.76291 -0.016718 0.006795 0.017442 9.28006 1.84649 7.54090 0.002967 0.006146 0.016491 9.28006 14.20911 7.54090 0.002967 -0.006146 0.016491 19.21961 9.87429 7.54090 0.002967 0.006146 0.016491 19.21961 6.18131 7.54090 0.002967 -0.006146 0.016491 10.32559 2.01025 4.92343 0.014207 -0.010574 0.000875 10.32559 14.04535 4.92343 0.014207 0.010574 0.000875 0.38604 10.03805 4.92343 0.014207 -0.010574 0.000875 0.38604 6.01755 4.92343 0.014207 0.010574 0.000875 5.97841 2.91772 5.88711 -0.011689 0.017033 -0.008841 5.97841 13.13788 5.88711 -0.011689 -0.017033 -0.008841 15.91796 10.94552 5.88711 -0.011689 0.017033 -0.008841 15.91796 5.11008 5.88711 -0.011689 -0.017033 -0.008841 13.51592 2.61496 8.06960 -0.024617 -0.002591 -0.005923 13.51592 13.44064 8.06960 -0.024617 0.002591 -0.005923 3.57637 10.64276 8.06960 -0.024617 -0.002591 -0.005923 3.57637 5.41284 8.06960 -0.024617 0.002591 -0.005923 17.38658 0.00000 10.34954 0.010697 -0.000000 0.024218 7.44703 8.02780 10.34954 0.010697 -0.000000 0.024218 8.69952 0.00000 13.19629 -0.019055 -0.000000 -0.013821 18.63907 8.02780 13.19629 -0.019055 -0.000000 -0.013821 9.84647 0.00000 14.29180 0.008513 -0.000000 0.011691 19.78602 8.02780 14.29180 0.008513 -0.000000 0.011691 8.36402 0.00000 3.49627 -0.004418 -0.000000 0.002214 18.30357 8.02780 3.49627 -0.004418 -0.000000 0.002214 11.95786 0.00000 8.56045 -0.015926 -0.000000 0.000465 2.01831 8.02780 8.56045 -0.015926 -0.000000 0.000465 7.62800 0.00000 4.87571 -0.010670 -0.000000 -0.003491 17.56755 8.02780 4.87571 -0.010670 -0.000000 -0.003491 11.83378 0.00000 7.01141 -0.011656 -0.000000 0.016493 1.89423 8.02780 7.01141 -0.011656 -0.000000 0.016493 18.77754 0.00000 9.50129 0.008283 -0.000000 -0.008752 8.83799 8.02780 9.50129 0.008283 -0.000000 -0.008752 0.77518 0.00000 4.21383 0.007850 -0.000000 -0.005373 10.71473 8.02780 4.21383 0.007850 -0.000000 -0.005373 0.48538 0.00000 9.56383 -0.005261 -0.000000 -0.015190 10.42493 8.02780 9.56383 -0.005261 -0.000000 -0.015190 19.07046 0.00000 4.28569 -0.004796 -0.000000 0.003647 9.13091 8.02780 4.28569 -0.004796 -0.000000 0.003647 4.54304 2.71617 9.46331 0.005896 0.004554 -0.002375 4.54304 13.33943 9.46331 0.005896 -0.004554 -0.002375 14.48259 10.74397 9.46331 0.005896 0.004554 -0.002375 14.48259 5.31163 9.46331 0.005896 -0.004554 -0.002375 15.12571 2.78162 4.74347 -0.010891 -0.017454 0.003179 15.12571 13.27398 4.74347 -0.010891 0.017454 0.003179 5.18616 10.80942 4.74347 -0.010891 -0.017454 0.003179 5.18616 5.24618 4.74347 -0.010891 0.017454 0.003179 6.16238 2.67231 9.17905 0.003184 -0.008176 0.004435 6.16238 13.38329 9.17905 0.003184 0.008176 0.004435 16.10193 10.70011 9.17905 0.003184 -0.008176 0.004435 16.10193 5.35549 9.17905 0.003184 0.008176 0.004435 13.73013 2.18307 5.19720 -0.003045 -0.010353 -0.002915 13.73013 13.87253 5.19720 -0.003045 0.010353 -0.002915 3.79058 10.21087 5.19720 -0.003045 -0.010353 -0.002915 3.79058 5.84473 5.19720 -0.003045 0.010353 -0.002915 7.43515 5.19918 4.67225 0.007817 0.009122 0.002024 7.43515 10.85642 4.67225 0.007817 -0.009122 0.002024 17.37470 13.22698 4.67225 0.007817 0.009122 0.002024 17.37470 2.82862 4.67225 0.007817 -0.009122 0.002024 9.11014 6.16464 12.28853 0.013624 0.002405 -0.017475 9.11014 9.89096 12.28853 0.013624 -0.002405 -0.017475 19.04969 14.19244 12.28853 0.013624 0.002405 -0.017475 19.04969 1.86316 12.28853 0.013624 -0.002405 -0.017475 7.01499 5.47883 3.18738 -0.010369 0.017505 -0.003463 7.01499 10.57677 3.18738 -0.010369 -0.017505 -0.003463 16.95454 13.50663 3.18738 -0.010369 0.017505 -0.003463 16.95454 2.54897 3.18738 -0.010369 -0.017505 -0.003463 10.62784 6.72046 12.25864 0.008908 0.008119 -0.011062 10.62784 9.33514 12.25864 0.008908 -0.008119 -0.011062 0.68829 14.74826 12.25864 0.008908 0.008119 -0.011062 0.68829 1.30734 12.25864 0.008908 -0.008119 -0.011062 8.66322 2.00078 8.33262 -0.004221 0.001027 -0.008481 8.66322 14.05482 8.33262 -0.004221 -0.001027 -0.008481 18.60277 10.02858 8.33262 -0.004221 0.001027 -0.008481 18.60277 6.02702 8.33262 -0.004221 -0.001027 -0.008481 11.18908 1.53523 4.86660 -0.010198 0.000380 -0.002816 11.18908 14.52037 4.86660 -0.010198 -0.000380 -0.002816 1.24953 9.56303 4.86660 -0.010198 0.000380 -0.002816 1.24953 6.49257 4.86660 -0.010198 -0.000380 -0.002816 9.96461 1.19090 7.82949 0.004790 -0.007344 -0.001184 9.96461 14.86470 7.82949 0.004790 0.007344 -0.001184 0.02506 9.21870 7.82949 0.004790 -0.007344 -0.001184 0.02506 6.83690 7.82949 0.004790 0.007344 -0.001184 9.63815 1.29521 4.84256 0.007948 0.014427 -0.007820 9.63815 14.76039 4.84256 0.007948 -0.014427 -0.007820 19.57770 9.32301 4.84256 0.007948 0.014427 -0.007820 19.57770 6.73259 4.84256 0.007948 -0.014427 -0.007820 5.99837 1.92918 5.92000 0.001960 0.003984 -0.003779 5.99837 14.12642 5.92000 0.001960 -0.003984 -0.003779 15.93792 9.95698 5.92000 0.001960 0.003984 -0.003779 15.93792 6.09862 5.92000 0.001960 -0.003984 -0.003779 13.94198 1.78166 8.39770 0.009070 -0.000570 0.004406 13.94198 14.27394 8.39770 0.009070 0.000570 0.004406 4.00243 9.80946 8.39770 0.009070 -0.000570 0.004406 4.00243 6.24614 8.39770 0.009070 0.000570 0.004406 6.91037 3.26043 5.93805 -0.001759 0.002445 0.009022 6.91037 12.79517 5.93805 -0.001759 -0.002445 0.009022 16.84992 11.28823 5.93805 -0.001759 0.002445 0.009022 16.84992 4.76737 5.93805 -0.001759 -0.002445 0.009022 12.90932 2.86898 8.83598 0.002832 0.004283 0.006570 12.90932 13.18662 8.83598 0.002832 -0.004283 0.006570 2.96977 10.89678 8.83598 0.002832 0.004283 0.006570 2.96977 5.15882 8.83598 0.002832 -0.004283 0.006570 16.44562 0.00000 10.04941 0.010512 -0.000000 0.000475 6.50607 8.02780 10.04941 0.010512 -0.000000 0.000475 17.41813 0.00000 11.33805 0.001972 -0.000000 0.009355 7.47858 8.02780 11.33805 0.001972 -0.000000 0.009355 19.73109 0.00000 6.92150 -0.012439 -0.000000 -0.003611 9.79154 8.02780 6.92150 -0.012439 -0.000000 -0.003611 10.76498 0.00000 11.65151 0.002334 -0.000000 0.009032 0.82543 8.02780 11.65151 0.002334 -0.000000 0.009032 14.70924 3.96513 7.16623 0.004143 -0.005341 0.001169 14.70924 12.09047 7.16623 0.004143 0.005341 0.001169 4.76969 11.99293 7.16623 0.004143 -0.005341 0.001169 4.76969 4.06267 7.16623 0.004143 0.005341 0.001169 9.98636 3.33694 6.44867 -0.005968 0.002159 0.008362 9.98636 12.71866 6.44867 -0.005968 -0.002159 0.008362 0.04681 11.36474 6.44867 -0.005968 0.002159 0.008362 0.04681 4.69086 6.44867 -0.005968 -0.002159 0.008362 10.83523 4.51277 11.00036 -0.018097 0.006705 -0.020682 10.83523 11.54283 11.00036 -0.018097 -0.006705 -0.020682 0.89568 12.54057 11.00036 -0.018097 0.006705 -0.020682 0.89568 3.51503 11.00036 -0.018097 -0.006705 -0.020682 ----------------------------------------------------------------------------------- total drift: 0.013909 0.000000 0.052066 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1360.9914283907 eV energy without entropy= -1360.9914283907 energy(sigma->0) = -1360.99142839 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3442553E-02 (-0.9817228E-01) number of electron 1119.9999979 magnetization augmentation part 69.8495269 magnetization free energy = -0.134286181364E+04 energy without entropy= -0.134286181364E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2222932E-02 (-0.2931501E-02) number of electron 1119.9999979 magnetization augmentation part 69.8547449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1296 1.1296 free energy = -0.134286403657E+04 energy without entropy= -0.134286403657E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3961480E-03 (-0.1208213E-03) number of electron 1119.9999979 magnetization augmentation part 69.8517094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5463 1.0562 2.0364 free energy = -0.134286364043E+04 energy without entropy= -0.134286364043E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7364774E-04 (-0.6299158E-04) number of electron 1119.9999979 magnetization augmentation part 69.8502581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4272 2.2806 1.0006 1.0006 free energy = -0.134286356678E+04 energy without entropy= -0.134286356678E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2254805E-05 (-0.1151156E-04) number of electron 1119.9999979 magnetization augmentation part 69.8510521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 2.5166 1.0640 1.0640 0.8277 free energy = -0.134286356452E+04 energy without entropy= -0.134286356452E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1593333E-05 (-0.1523487E-05) number of electron 1119.9999979 magnetization augmentation part 69.8510521 magnetization free energy = -0.134286356293E+04 energy without entropy= -0.134286356293E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5217 2 -38.5217 3 -39.6085 4 -39.6085 5 -39.2040 6 -39.2040 7 -39.5786 8 -39.5786 9 -38.3124 10 -38.3124 11 -38.3124 12 -38.3124 13 -39.7866 14 -39.7866 15 -39.7866 16 -39.7866 17 -98.0289 18 -98.0289 19 -98.0289 20 -98.0289 21 -98.9783 22 -98.9783 23 -98.9783 24 -98.9783 25 -98.9392 26 -98.9392 27 -98.9392 28 -98.9392 29 -97.7874 30 -97.7874 31 -97.7874 32 -97.7874 33 -95.3759 34 -95.3759 35 -95.3759 36 -95.3759 37 -96.5692 38 -96.5692 39 -97.2801 40 -97.2801 41 -97.9565 42 -97.9565 43 -97.9866 44 -97.9866 45 -96.5971 46 -96.5971 47 -96.5971 48 -96.5971 49 -77.2475 50 -77.2475 51 -77.2475 52 -77.2475 53 -77.5514 54 -77.5514 55 -77.5514 56 -77.5514 57 -77.3982 58 -77.3982 59 -77.3982 60 -77.3982 61 -77.7766 62 -77.7766 63 -77.7766 64 -77.7766 65 -79.2951 66 -79.2951 67 -77.6627 68 -77.6627 69 -77.6627 70 -77.6627 71 -79.0014 72 -79.0014 73 -79.0014 74 -79.0014 75 -78.4073 76 -78.4073 77 -78.4073 78 -78.4073 79 -78.2129 80 -78.2129 81 -78.2129 82 -78.2129 83 -78.4230 84 -78.4230 85 -78.4230 86 -78.4230 87 -78.5870 88 -78.5870 89 -78.5870 90 -78.5870 91 -78.5530 92 -78.5530 93 -78.5530 94 -78.5530 95 -77.6275 96 -77.6275 97 -77.6275 98 -77.6275 99 -77.5369 100 -77.5369 101 -77.5369 102 -77.5369 103 -78.7064 104 -78.7064 105 -78.7064 106 -78.7064 107 -78.7180 108 -78.7180 109 -78.7180 110 -78.7180 111 -77.2475 112 -77.2475 113 -77.2475 114 -77.2475 115 -80.2233 116 -80.2233 117 -79.2002 118 -79.2002 119 -78.2071 120 -78.2071 121 -78.7829 122 -78.7829 123 -78.6401 124 -78.6401 125 -78.6401 126 -78.6401 127 -79.4225 128 -79.4225 129 -79.4225 130 -79.4225 131 -79.7176 132 -79.7176 133 -79.7176 134 -79.7176 135 -78.4208 136 -78.4208 137 -78.4208 138 -78.4208 139 -78.5880 140 -78.5880 141 -78.5880 142 -78.5880 143 -79.6103 144 -79.6103 145 -79.6103 146 -79.6103 147 -79.2846 148 -79.2846 149 -79.2846 150 -79.2846 151 -78.4305 152 -78.4305 153 -78.4305 154 -78.4305 155 -78.2628 156 -78.2628 157 -42.8232 158 -42.8232 159 -43.3127 160 -43.3127 161 -44.2208 162 -44.2208 163 -42.9181 164 -42.9181 165 -43.1376 166 -43.1376 167 -42.6566 168 -42.6566 169 -41.2433 170 -41.2433 171 -41.7616 172 -41.7616 173 -42.2068 174 -42.2068 175 -42.9921 176 -42.9921 177 -41.8653 178 -41.8653 179 -41.8653 180 -41.8653 181 -42.7309 182 -42.7309 183 -42.7309 184 -42.7309 185 -41.8207 186 -41.8207 187 -41.8207 188 -41.8207 189 -43.1082 190 -43.1082 191 -43.1082 192 -43.1082 193 -43.0121 194 -43.0121 195 -43.0121 196 -43.0121 197 -40.6660 198 -40.6660 199 -40.6660 200 -40.6660 201 -43.8362 202 -43.8362 203 -43.8362 204 -43.8362 205 -42.5311 206 -42.5311 207 -42.5311 208 -42.5311 209 -41.3893 210 -41.3893 211 -41.3893 212 -41.3893 213 -43.1777 214 -43.1777 215 -43.1777 216 -43.1777 217 -42.0612 218 -42.0612 219 -42.0612 220 -42.0612 221 -42.9276 222 -42.9276 223 -42.9276 224 -42.9276 225 -42.7633 226 -42.7633 227 -42.7633 228 -42.7633 229 -41.9528 230 -41.9528 231 -41.9528 232 -41.9528 233 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10.73303 6.81947 0.003846 0.001186 -0.004001 3.30025 13.35037 6.81947 0.003846 -0.001186 -0.004001 3.30025 2.70523 6.81947 0.003846 0.001186 -0.004001 14.10045 2.75081 11.62417 0.019538 0.008151 0.004272 14.10045 13.30479 11.62417 0.019538 -0.008151 0.004272 4.16090 10.77861 11.62417 0.019538 0.008151 0.004272 4.16090 5.27699 11.62417 0.019538 -0.008151 0.004272 8.53672 -0.00000 4.45459 0.002121 0.000000 -0.032718 18.47627 8.02780 4.45459 0.002121 0.000000 -0.032718 11.29694 -0.00000 7.84116 -0.079479 0.000000 -0.003369 1.35739 8.02780 7.84116 -0.079479 0.000000 -0.003369 19.61358 -0.00000 8.94821 -0.075258 0.000000 -0.027591 9.67403 8.02780 8.94821 -0.075258 0.000000 -0.027591 19.86832 -0.00000 4.83391 0.004463 0.000000 -0.007310 9.92877 8.02780 4.83391 0.004463 0.000000 -0.007310 5.27875 3.03106 8.86418 0.038141 -0.006949 -0.010761 5.27875 13.02454 8.86418 0.038141 0.006949 -0.010761 15.21830 11.05886 8.86418 0.038141 -0.006949 -0.010761 15.21830 4.99674 8.86418 0.038141 0.006949 -0.010761 14.26734 3.00505 5.19755 -0.025168 -0.018904 0.011344 14.26734 13.05055 5.19755 -0.025168 0.018904 0.011344 4.32779 11.03285 5.19755 -0.025168 -0.018904 0.011344 4.32779 5.02275 5.19755 -0.025168 0.018904 0.011344 6.76350 5.66330 4.10787 0.024321 -0.019327 -0.004473 6.76350 10.39230 4.10787 0.024321 0.019327 -0.004473 16.70305 13.69110 4.10787 0.024321 -0.019327 -0.004473 16.70305 2.36450 4.10787 0.024321 0.019327 -0.004473 10.00265 6.16636 11.76375 0.054239 0.006156 -0.008791 10.00265 9.88924 11.76375 0.054239 -0.006156 -0.008791 0.06310 14.19416 11.76375 0.054239 0.006156 -0.008791 0.06310 1.86144 11.76375 0.054239 -0.006156 -0.008791 9.28021 1.84679 7.54170 0.024149 -0.003519 -0.008420 9.28021 14.20881 7.54170 0.024149 0.003519 -0.008420 19.21976 9.87459 7.54170 0.024149 -0.003519 -0.008420 19.21976 6.18101 7.54170 0.024149 0.003519 -0.008420 10.32627 2.00974 4.92347 -0.022745 0.036675 0.009088 10.32627 14.04586 4.92347 -0.022745 -0.036675 0.009088 0.38672 10.03754 4.92347 -0.022745 0.036675 0.009088 0.38672 6.01806 4.92347 -0.022745 -0.036675 0.009088 5.97785 2.91854 5.88668 0.010006 -0.013921 -0.006645 5.97785 13.13706 5.88668 0.010006 0.013921 -0.006645 15.91740 10.94634 5.88668 0.010006 -0.013921 -0.006645 15.91740 5.10926 5.88668 0.010006 0.013921 -0.006645 13.51473 2.61484 8.06931 0.008227 -0.029418 -0.011635 13.51473 13.44076 8.06931 0.008227 0.029418 -0.011635 3.57518 10.64264 8.06931 0.008227 -0.029418 -0.011635 3.57518 5.41296 8.06931 0.008227 0.029418 -0.011635 17.38710 -0.00000 10.35071 0.000643 0.000000 -0.022042 7.44755 8.02780 10.35071 0.000643 0.000000 -0.022042 8.69860 -0.00000 13.19562 0.043166 0.000000 -0.000997 18.63815 8.02780 13.19562 0.043166 0.000000 -0.000997 9.84688 -0.00000 14.29237 -0.001310 0.000000 -0.020875 19.78643 8.02780 14.29237 -0.001310 0.000000 -0.020875 8.36381 -0.00000 3.49638 0.003274 0.000000 0.043476 18.30336 8.02780 3.49638 0.003274 0.000000 0.043476 11.95709 -0.00000 8.56047 0.046874 0.000000 0.057173 2.01754 8.02780 8.56047 0.046874 0.000000 0.057173 7.62749 -0.00000 4.87554 -0.029984 0.000000 0.008104 17.56704 8.02780 4.87554 -0.029984 0.000000 0.008104 11.83321 -0.00000 7.01221 0.031966 0.000000 -0.031526 1.89366 8.02780 7.01221 0.031966 0.000000 -0.031526 18.77794 -0.00000 9.50087 0.044342 0.000000 -0.032487 8.83839 8.02780 9.50087 0.044342 0.000000 -0.032487 0.77556 -0.00000 4.21358 0.001415 0.000000 -0.005019 10.71511 8.02780 4.21358 0.001415 0.000000 -0.005019 0.48513 -0.00000 9.56310 0.063172 0.000000 0.036363 10.42468 8.02780 9.56310 0.063172 0.000000 0.036363 19.07023 -0.00000 4.28587 0.001533 0.000000 0.004884 9.13068 8.02780 4.28587 0.001533 0.000000 0.004884 4.54332 2.71639 9.46319 -0.016749 -0.004247 0.014422 4.54332 13.33921 9.46319 -0.016749 0.004247 0.014422 14.48287 10.74419 9.46319 -0.016749 -0.004247 0.014422 14.48287 5.31141 9.46319 -0.016749 0.004247 0.014422 15.12519 2.78078 4.74362 0.007295 -0.017861 -0.003864 15.12519 13.27482 4.74362 0.007295 0.017861 -0.003864 5.18564 10.80858 4.74362 0.007295 -0.017861 -0.003864 5.18564 5.24702 4.74362 0.007295 0.017861 -0.003864 6.16253 2.67191 9.17927 -0.019579 0.001738 -0.003186 6.16253 13.38369 9.17927 -0.019579 -0.001738 -0.003186 16.10208 10.69971 9.17927 -0.019579 0.001738 -0.003186 16.10208 5.35589 9.17927 -0.019579 -0.001738 -0.003186 13.72999 2.18257 5.19706 0.003715 0.003877 -0.000282 13.72999 13.87303 5.19706 0.003715 -0.003877 -0.000282 3.79044 10.21037 5.19706 0.003715 0.003877 -0.000282 3.79044 5.84523 5.19706 0.003715 -0.003877 -0.000282 7.43552 5.19962 4.67235 -0.031449 0.035479 -0.021941 7.43552 10.85598 4.67235 -0.031449 -0.035479 -0.021941 17.37507 13.22742 4.67235 -0.031449 0.035479 -0.021941 17.37507 2.82818 4.67235 -0.031449 -0.035479 -0.021941 9.11080 6.16476 12.28769 -0.026221 0.004619 0.013318 9.11080 9.89084 12.28769 -0.026221 -0.004619 0.013318 19.05035 14.19256 12.28769 -0.026221 0.004619 0.013318 19.05035 1.86304 12.28769 -0.026221 -0.004619 0.013318 7.01449 5.47968 3.18721 -0.024624 0.027607 0.034311 7.01449 10.57592 3.18721 -0.024624 -0.027607 0.034311 16.95404 13.50748 3.18721 -0.024624 0.027607 0.034311 16.95404 2.54812 3.18721 -0.024624 -0.027607 0.034311 10.62827 6.72085 12.25811 -0.012112 -0.007240 -0.021207 10.62827 9.33475 12.25811 -0.012112 0.007240 -0.021207 0.68872 14.74865 12.25811 -0.012112 -0.007240 -0.021207 0.68872 1.30695 12.25811 -0.012112 0.007240 -0.021207 8.66301 2.00083 8.33221 -0.015119 0.000410 0.012999 8.66301 14.05477 8.33221 -0.015119 -0.000410 0.012999 18.60256 10.02863 8.33221 -0.015119 0.000410 0.012999 18.60256 6.02697 8.33221 -0.015119 -0.000410 0.012999 11.18859 1.53524 4.86646 0.037293 -0.025518 -0.005232 11.18859 14.52036 4.86646 0.037293 0.025518 -0.005232 1.24904 9.56304 4.86646 0.037293 -0.025518 -0.005232 1.24904 6.49256 4.86646 0.037293 0.025518 -0.005232 9.96484 1.19055 7.82943 -0.003165 0.000813 0.000424 9.96484 14.86505 7.82943 -0.003165 -0.000813 0.000424 0.02529 9.21835 7.82943 -0.003165 0.000813 0.000424 0.02529 6.83725 7.82943 -0.003165 -0.000813 0.000424 9.63853 1.29591 4.84219 -0.005894 -0.003762 -0.008377 9.63853 14.75969 4.84219 -0.005894 0.003762 -0.008377 19.57808 9.32371 4.84219 -0.005894 -0.003762 -0.008377 19.57808 6.73189 4.84219 -0.005894 0.003762 -0.008377 5.99846 1.92938 5.91981 -0.003357 0.028353 -0.005273 5.99846 14.12622 5.91981 -0.003357 -0.028353 -0.005273 15.93801 9.95718 5.91981 -0.003357 0.028353 -0.005273 15.93801 6.09842 5.91981 -0.003357 -0.028353 -0.005273 13.94242 1.78164 8.39791 -0.007016 0.024797 -0.006544 13.94242 14.27396 8.39791 -0.007016 -0.024797 -0.006544 4.00287 9.80944 8.39791 -0.007016 0.024797 -0.006544 4.00287 6.24616 8.39791 -0.007016 -0.024797 -0.006544 6.91028 3.26055 5.93849 -0.019515 0.000628 0.006542 6.91028 12.79505 5.93849 -0.019515 -0.000628 0.006542 16.84983 11.28835 5.93849 -0.019515 0.000628 0.006542 16.84983 4.76725 5.93849 -0.019515 -0.000628 0.006542 12.90945 2.86919 8.83630 -0.006582 0.005120 0.014878 12.90945 13.18641 8.83630 -0.006582 -0.005120 0.014878 2.96990 10.89699 8.83630 -0.006582 0.005120 0.014878 2.96990 5.15861 8.83630 -0.006582 -0.005120 0.014878 16.44613 -0.00000 10.04943 0.023708 0.000000 0.006539 6.50658 8.02780 10.04943 0.023708 0.000000 0.006539 17.41823 -0.00000 11.33850 0.002050 0.000000 0.040724 7.47868 8.02780 11.33850 0.002050 0.000000 0.040724 19.73049 -0.00000 6.92133 -0.010389 0.000000 -0.005580 9.79094 8.02780 6.92133 -0.010389 0.000000 -0.005580 10.76510 -0.00000 11.65194 -0.007595 0.000000 0.003246 0.82555 8.02780 11.65194 -0.007595 0.000000 0.003246 14.70944 3.96487 7.16629 0.003865 -0.017346 0.003992 14.70944 12.09073 7.16629 0.003865 0.017346 0.003992 4.76989 11.99267 7.16629 0.003865 -0.017346 0.003992 4.76989 4.06293 7.16629 0.003865 0.017346 0.003992 9.98608 3.33704 6.44908 0.008709 -0.001325 0.007028 9.98608 12.71856 6.44908 0.008709 0.001325 0.007028 0.04653 11.36484 6.44908 0.008709 -0.001325 0.007028 0.04653 4.69076 6.44908 0.008709 0.001325 0.007028 10.83436 4.51309 10.99936 -0.004668 -0.003698 -0.015314 10.83436 11.54251 10.99936 -0.004668 0.003698 -0.015314 0.89481 12.54089 10.99936 -0.004668 -0.003698 -0.015314 0.89481 3.51471 10.99936 -0.004668 0.003698 -0.015314 ----------------------------------------------------------------------------------- total drift: 0.030824 0.000000 0.051054 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1360.9913329847 eV energy without entropy= -1360.9913329847 energy(sigma->0) = -1360.99133298 d Force =-0.1040962E-03[-0.508E-02, 0.488E-02] d Energy =-0.9540601E-04-0.869E-05 d Force = 0.6870998E+00[ 0.660E+00, 0.714E+00] d Ewald = 0.6870934E+00 0.637E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.000095 1 .order 0.000104 -0.004876 0.005084 (g-gl).g = 0.488E-02 g.g = 0.488E-02 gl.gl = 0.000E+00 g(Force) = 0.488E-02 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.48955 (harmonic = 0.48955) maximal distance =0.00090089 next E = -1360.992622 (d E = -0.00119) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1654428E-02 (-0.2552410E-01) number of electron 1119.9999978 magnetization augmentation part 69.8566558 magnetization free energy = -0.134286521895E+04 energy without entropy= -0.134286521895E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5728931E-03 (-0.7518484E-03) number of electron 1119.9999978 magnetization augmentation part 69.8541024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1378 1.1378 free energy = -0.134286579185E+04 energy without entropy= -0.134286579185E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9778565E-04 (-0.3110369E-04) number of electron 1119.9999978 magnetization augmentation part 69.8555121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 1.0565 2.0293 free energy = -0.134286569406E+04 energy without entropy= -0.134286569406E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1377721E-04 (-0.1581516E-04) number of electron 1119.9999978 magnetization augmentation part 69.8562286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 2.2649 0.9982 0.9982 free energy = -0.134286568028E+04 energy without entropy= -0.134286568028E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8812785E-06 (-0.2334186E-05) number of electron 1119.9999978 magnetization augmentation part 69.8562286 magnetization free energy = -0.134286567940E+04 energy without entropy= -0.134286567940E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5216 2 -38.5216 3 -39.6117 4 -39.6117 5 -39.2033 6 -39.2033 7 -39.5786 8 -39.5786 9 -38.3119 10 -38.3119 11 -38.3119 12 -38.3119 13 -39.7863 14 -39.7863 15 -39.7863 16 -39.7863 17 -98.0292 18 -98.0292 19 -98.0292 20 -98.0292 21 -98.9774 22 -98.9774 23 -98.9774 24 -98.9774 25 -98.9381 26 -98.9381 27 -98.9381 28 -98.9381 29 -97.7834 30 -97.7834 31 -97.7834 32 -97.7834 33 -95.3785 34 -95.3785 35 -95.3785 36 -95.3785 37 -96.5686 38 -96.5686 39 -97.2806 40 -97.2806 41 -97.9560 42 -97.9560 43 -97.9890 44 -97.9890 45 -96.5980 46 -96.5980 47 -96.5980 48 -96.5980 49 -77.2510 50 -77.2510 51 -77.2510 52 -77.2510 53 -77.5485 54 -77.5485 55 -77.5485 56 -77.5485 57 -77.3989 58 -77.3989 59 -77.3989 60 -77.3989 61 -77.7773 62 -77.7773 63 -77.7773 64 -77.7773 65 -79.2963 66 -79.2963 67 -77.6626 68 -77.6626 69 -77.6626 70 -77.6626 71 -78.9912 72 -78.9912 73 -78.9912 74 -78.9912 75 -78.4116 76 -78.4116 77 -78.4116 78 -78.4116 79 -78.2058 80 -78.2058 81 -78.2058 82 -78.2058 83 -78.4235 84 -78.4235 85 -78.4235 86 -78.4235 87 -78.5937 88 -78.5937 89 -78.5937 90 -78.5937 91 -78.5506 92 -78.5506 93 -78.5506 94 -78.5506 95 -77.6263 96 -77.6263 97 -77.6263 98 -77.6263 99 -77.5379 100 -77.5379 101 -77.5379 102 -77.5379 103 -78.7145 104 -78.7145 105 -78.7145 106 -78.7145 107 -78.7140 108 -78.7140 109 -78.7140 110 -78.7140 111 -77.2391 112 -77.2391 113 -77.2391 114 -77.2391 115 -80.2243 116 -80.2243 117 -79.1994 118 -79.1994 119 -78.2068 120 -78.2068 121 -78.7841 122 -78.7841 123 -78.6405 124 -78.6405 125 -78.6405 126 -78.6405 127 -79.4248 128 -79.4248 129 -79.4248 130 -79.4248 131 -79.7175 132 -79.7175 133 -79.7175 134 -79.7175 135 -78.4188 136 -78.4188 137 -78.4188 138 -78.4188 139 -78.5858 140 -78.5858 141 -78.5858 142 -78.5858 143 -79.6086 144 -79.6086 145 -79.6086 146 -79.6086 147 -79.2838 148 -79.2838 149 -79.2838 150 -79.2838 151 -78.4351 152 -78.4351 153 -78.4351 154 -78.4351 155 -78.2624 156 -78.2624 157 -42.8319 158 -42.8319 159 -43.3176 160 -43.3176 161 -44.2268 162 -44.2268 163 -42.9063 164 -42.9063 165 -43.1355 166 -43.1355 167 -42.6465 168 -42.6465 169 -41.2486 170 -41.2486 171 -41.7630 172 -41.7630 173 -42.1960 174 -42.1960 175 -42.9935 176 -42.9935 177 -41.8611 178 -41.8611 179 -41.8611 180 -41.8611 181 -42.7300 182 -42.7300 183 -42.7300 184 -42.7300 185 -41.8253 186 -41.8253 187 -41.8253 188 -41.8253 189 -43.1122 190 -43.1122 191 -43.1122 192 -43.1122 193 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augment 298.80348 336.37597 323.63542 -0.00000 0.00000 3.77770 Kinetic 20092.96508 20734.19501 20599.71906 -0.00000 0.00000 78.57947 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.14108 -21.58688 -16.81355 0.00000 0.00000 -0.29963 ------------------------------------------------------------------------------------- Total -13.10018 7.82352 -7.09673 0.00000 0.00000 1.19394 in kB -2.57884 1.54010 -1.39703 0.00000 0.00000 0.23503 external pressure = -0.81 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 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19.60663 6.69946 10.61621 0.011761 -0.004629 -0.000624 12.06496 3.01335 10.23976 0.010756 -0.021399 -0.003207 12.06496 13.04225 10.23976 0.010756 0.021399 -0.003207 2.12541 11.04115 10.23976 0.010756 -0.021399 -0.003207 2.12541 5.01445 10.23976 0.010756 0.021399 -0.003207 6.34748 5.36809 7.27880 0.019179 0.010319 -0.012843 6.34748 10.68751 7.27880 0.019179 -0.010319 -0.012843 16.28703 13.39589 7.27880 0.019179 0.010319 -0.012843 16.28703 2.65971 7.27880 0.019179 -0.010319 -0.012843 13.23952 5.32307 6.81951 0.007437 -0.010808 -0.002785 13.23952 10.73253 6.81951 0.007437 0.010808 -0.002785 3.29997 13.35087 6.81951 0.007437 -0.010808 -0.002785 3.29997 2.70473 6.81951 0.007437 0.010808 -0.002785 14.10034 2.75039 11.62411 0.013244 0.012571 0.004078 14.10034 13.30521 11.62411 0.013244 -0.012571 0.004078 4.16079 10.77819 11.62411 0.013244 0.012571 0.004078 4.16079 5.27741 11.62411 0.013244 -0.012571 0.004078 8.53704 -0.00000 4.45404 -0.005969 -0.000000 -0.003733 18.47659 8.02780 4.45404 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10.00306 6.16653 11.76332 0.017351 -0.000427 0.004361 10.00306 9.88907 11.76332 0.017351 0.000427 0.004361 0.06351 14.19433 11.76332 0.017351 -0.000427 0.004361 0.06351 1.86127 11.76332 0.017351 0.000427 0.004361 9.28013 1.84664 7.54129 0.012893 0.001450 0.004152 9.28013 14.20896 7.54129 0.012893 -0.001450 0.004152 19.21968 9.87444 7.54129 0.012893 0.001450 0.004152 19.21968 6.18116 7.54129 0.012893 -0.001450 0.004152 10.32592 2.01000 4.92345 -0.004813 0.012724 0.004773 10.32592 14.04560 4.92345 -0.004813 -0.012724 0.004773 0.38637 10.03780 4.92345 -0.004813 0.012724 0.004773 0.38637 6.01780 4.92345 -0.004813 -0.012724 0.004773 5.97814 2.91812 5.88690 -0.000633 0.001440 -0.008099 5.97814 13.13748 5.88690 -0.000633 -0.001440 -0.008099 15.91769 10.94592 5.88690 -0.000633 0.001440 -0.008099 15.91769 5.10968 5.88690 -0.000633 -0.001440 -0.008099 13.51534 2.61490 8.06946 -0.009099 -0.015407 -0.008691 13.51534 13.44070 8.06946 -0.009099 0.015407 -0.008691 3.57579 10.64270 8.06946 -0.009099 -0.015407 -0.008691 3.57579 5.41290 8.06946 -0.009099 0.015407 -0.008691 17.38683 -0.00000 10.35011 0.006937 -0.000000 0.001908 7.44728 8.02780 10.35011 0.006937 -0.000000 0.001908 8.69907 -0.00000 13.19596 0.011520 -0.000000 -0.007479 18.63862 8.02780 13.19596 0.011520 -0.000000 -0.007479 9.84667 -0.00000 14.29208 0.003682 -0.000000 -0.004487 19.78622 8.02780 14.29208 0.003682 -0.000000 -0.004487 8.36392 -0.00000 3.49633 -0.000584 -0.000000 0.022303 18.30347 8.02780 3.49633 -0.000584 -0.000000 0.022303 11.95749 -0.00000 8.56046 0.014988 -0.000000 0.028132 2.01794 8.02780 8.56046 0.014988 -0.000000 0.028132 7.62775 -0.00000 4.87563 -0.020060 -0.000000 0.002173 17.56730 8.02780 4.87563 -0.020060 -0.000000 0.002173 11.83350 -0.00000 7.01180 0.009887 -0.000000 -0.007015 1.89395 8.02780 7.01180 0.009887 -0.000000 -0.007015 18.77774 -0.00000 9.50108 0.025820 -0.000000 -0.020356 8.83819 8.02780 9.50108 0.025820 -0.000000 -0.020356 0.77537 -0.00000 4.21371 0.004605 -0.000000 -0.005108 10.71492 8.02780 4.21371 0.004605 -0.000000 -0.005108 0.48526 -0.00000 9.56348 0.027923 -0.000000 0.009769 10.42481 8.02780 9.56348 0.027923 -0.000000 0.009769 19.07035 -0.00000 4.28578 -0.001706 -0.000000 0.004317 9.13080 8.02780 4.28578 -0.001706 -0.000000 0.004317 4.54318 2.71628 9.46325 -0.005182 0.000270 0.005876 4.54318 13.33932 9.46325 -0.005182 -0.000270 0.005876 14.48273 10.74408 9.46325 -0.005182 0.000270 0.005876 14.48273 5.31152 9.46325 -0.005182 -0.000270 0.005876 15.12546 2.78121 4.74354 -0.002186 -0.017591 -0.000158 15.12546 13.27439 4.74354 -0.002186 0.017591 -0.000158 5.18591 10.80901 4.74354 -0.002186 -0.017591 -0.000158 5.18591 5.24659 4.74354 -0.002186 0.017591 -0.000158 6.16245 2.67211 9.17916 -0.008047 -0.003313 0.000707 6.16245 13.38349 9.17916 -0.008047 0.003313 0.000707 16.10200 10.69991 9.17916 -0.008047 -0.003313 0.000707 16.10200 5.35569 9.17916 -0.008047 0.003313 0.000707 13.73006 2.18283 5.19713 0.000393 -0.003339 -0.001514 13.73006 13.87277 5.19713 0.000393 0.003339 -0.001514 3.79051 10.21063 5.19713 0.000393 -0.003339 -0.001514 3.79051 5.84497 5.19713 0.000393 0.003339 -0.001514 7.43533 5.19940 4.67230 -0.011453 0.022173 -0.009774 7.43533 10.85620 4.67230 -0.011453 -0.022173 -0.009774 17.37488 13.22720 4.67230 -0.011453 0.022173 -0.009774 17.37488 2.82840 4.67230 -0.011453 -0.022173 -0.009774 9.11046 6.16470 12.28812 -0.005678 0.003499 -0.002448 9.11046 9.89090 12.28812 -0.005678 -0.003499 -0.002448 19.05001 14.19250 12.28812 -0.005678 0.003499 -0.002448 19.05001 1.86310 12.28812 -0.005678 -0.003499 -0.002448 7.01475 5.47925 3.18730 -0.017322 0.022485 0.015003 7.01475 10.57635 3.18730 -0.017322 -0.022485 0.015003 16.95430 13.50705 3.18730 -0.017322 0.022485 0.015003 16.95430 2.54855 3.18730 -0.017322 -0.022485 0.015003 10.62805 6.72065 12.25838 -0.001291 0.000623 -0.015954 10.62805 9.33495 12.25838 -0.001291 -0.000623 -0.015954 0.68850 14.74845 12.25838 -0.001291 0.000623 -0.015954 0.68850 1.30715 12.25838 -0.001291 -0.000623 -0.015954 8.66312 2.00080 8.33242 -0.009536 0.000755 0.002078 8.66312 14.05480 8.33242 -0.009536 -0.000755 0.002078 18.60267 10.02860 8.33242 -0.009536 0.000755 0.002078 18.60267 6.02700 8.33242 -0.009536 -0.000755 0.002078 11.18884 1.53523 4.86653 0.013372 -0.012454 -0.003949 11.18884 14.52037 4.86653 0.013372 0.012454 -0.003949 1.24929 9.56303 4.86653 0.013372 -0.012454 -0.003949 1.24929 6.49257 4.86653 0.013372 0.012454 -0.003949 9.96473 1.19073 7.82946 0.001299 -0.003491 -0.000356 9.96473 14.86487 7.82946 0.001299 0.003491 -0.000356 0.02518 9.21853 7.82946 0.001299 -0.003491 -0.000356 0.02518 6.83707 7.82946 0.001299 0.003491 -0.000356 9.63834 1.29555 4.84238 0.001417 0.005692 -0.008116 9.63834 14.76005 4.84238 0.001417 -0.005692 -0.008116 19.57789 9.32335 4.84238 0.001417 0.005692 -0.008116 19.57789 6.73225 4.84238 0.001417 -0.005692 -0.008116 5.99842 1.92928 5.91991 -0.000625 0.015974 -0.004458 5.99842 14.12632 5.91991 -0.000625 -0.015974 -0.004458 15.93797 9.95708 5.91991 -0.000625 0.015974 -0.004458 15.93797 6.09852 5.91991 -0.000625 -0.015974 -0.004458 13.94220 1.78165 8.39780 0.001203 0.011866 -0.001059 13.94220 14.27395 8.39780 0.001203 -0.011866 -0.001059 4.00265 9.80945 8.39780 0.001203 0.011866 -0.001059 4.00265 6.24615 8.39780 0.001203 -0.011866 -0.001059 6.91033 3.26049 5.93827 -0.010414 0.001676 0.007786 6.91033 12.79511 5.93827 -0.010414 -0.001676 0.007786 16.84988 11.28829 5.93827 -0.010414 0.001676 0.007786 16.84988 4.76731 5.93827 -0.010414 -0.001676 0.007786 12.90938 2.86909 8.83614 -0.001590 0.004561 0.010431 12.90938 13.18651 8.83614 -0.001590 -0.004561 0.010431 2.96983 10.89689 8.83614 -0.001590 0.004561 0.010431 2.96983 5.15871 8.83614 -0.001590 -0.004561 0.010431 16.44587 -0.00000 10.04942 0.016515 -0.000000 0.003217 6.50632 8.02780 10.04942 0.016515 -0.000000 0.003217 17.41818 -0.00000 11.33827 0.002045 -0.000000 0.024696 7.47863 8.02780 11.33827 0.002045 -0.000000 0.024696 19.73079 -0.00000 6.92142 -0.011786 -0.000000 -0.004366 9.79124 8.02780 6.92142 -0.011786 -0.000000 -0.004366 10.76504 -0.00000 11.65172 -0.001984 -0.000000 0.006412 0.82549 8.02780 11.65172 -0.001984 -0.000000 0.006412 14.70934 3.96501 7.16626 0.003833 -0.011845 0.002602 14.70934 12.09059 7.16626 0.003833 0.011845 0.002602 4.76979 11.99281 7.16626 0.003833 -0.011845 0.002602 4.76979 4.06279 7.16626 0.003833 0.011845 0.002602 9.98622 3.33699 6.44887 0.001441 0.000529 0.007770 9.98622 12.71861 6.44887 0.001441 -0.000529 0.007770 0.04667 11.36479 6.44887 0.001441 0.000529 0.007770 0.04667 4.69081 6.44887 0.001441 -0.000529 0.007770 10.83480 4.51293 10.99987 -0.011241 0.001495 -0.017839 10.83480 11.54267 10.99987 -0.011241 -0.001495 -0.017839 0.89525 12.54073 10.99987 -0.011241 0.001495 -0.017839 0.89525 3.51487 10.99987 -0.011241 -0.001495 -0.017839 ----------------------------------------------------------------------------------- total drift: 0.010023 0.000000 0.051039 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1360.9926299389 eV energy without entropy= -1360.9926299389 energy(sigma->0) = -1360.99262994 d Force = 0.1295315E-02[-0.446E-05, 0.260E-02] d Energy = 0.1296954E-02-0.164E-05 d Force =-0.3440473E+00[-0.351E+00,-0.337E+00] d Ewald =-0.3440480E+00 0.719E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1934852E-03 (-0.3775988E-01) number of electron 1119.9999979 magnetization augmentation part 69.8526321 magnetization free energy = -0.134286587377E+04 energy without entropy= -0.134286587377E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7261026E-03 (-0.9323379E-03) number of electron 1119.9999979 magnetization augmentation part 69.8548937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1321 1.1321 free energy = -0.134286659987E+04 energy without entropy= -0.134286659987E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9509378E-04 (-0.3577675E-04) number of electron 1119.9999979 magnetization augmentation part 69.8534920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 1.0405 1.9023 free energy = -0.134286650478E+04 energy without entropy= -0.134286650478E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1671417E-04 (-0.1586777E-04) number of electron 1119.9999979 magnetization augmentation part 69.8529660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 2.2228 0.9568 0.9568 free energy = -0.134286648806E+04 energy without entropy= -0.134286648806E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1531036E-05 (-0.2227094E-05) number of electron 1119.9999979 magnetization augmentation part 69.8529660 magnetization free energy = -0.134286648653E+04 energy without entropy= -0.134286648653E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5185 2 -38.5185 3 -39.6142 4 -39.6142 5 -39.2030 6 -39.2030 7 -39.5780 8 -39.5780 9 -38.3091 10 -38.3091 11 -38.3091 12 -38.3091 13 -39.7865 14 -39.7865 15 -39.7865 16 -39.7865 17 -98.0287 18 -98.0287 19 -98.0287 20 -98.0287 21 -98.9786 22 -98.9786 23 -98.9786 24 -98.9786 25 -98.9381 26 -98.9381 27 -98.9381 28 -98.9381 29 -97.7862 30 -97.7862 31 -97.7862 32 -97.7862 33 -95.3763 34 -95.3763 35 -95.3763 36 -95.3763 37 -96.5704 38 -96.5704 39 -97.2775 40 -97.2775 41 -97.9556 42 -97.9556 43 -97.9887 44 -97.9887 45 -96.5987 46 -96.5987 47 -96.5987 48 -96.5987 49 -77.2584 50 -77.2584 51 -77.2584 52 -77.2584 53 -77.5500 54 -77.5500 55 -77.5500 56 -77.5500 57 -77.3965 58 -77.3965 59 -77.3965 60 -77.3965 61 -77.7762 62 -77.7762 63 -77.7762 64 -77.7762 65 -79.2957 66 -79.2957 67 -77.6636 68 -77.6636 69 -77.6636 70 -77.6636 71 -78.9935 72 -78.9935 73 -78.9935 74 -78.9935 75 -78.4127 76 -78.4127 77 -78.4127 78 -78.4127 79 -78.1948 80 -78.1948 81 -78.1948 82 -78.1948 83 -78.4219 84 -78.4219 85 -78.4219 86 -78.4219 87 -78.6026 88 -78.6026 89 -78.6026 90 -78.6026 91 -78.5497 92 -78.5497 93 -78.5497 94 -78.5497 95 -77.6273 96 -77.6273 97 -77.6273 98 -77.6273 99 -77.5400 100 -77.5400 101 -77.5400 102 -77.5400 103 -78.7199 104 -78.7199 105 -78.7199 106 -78.7199 107 -78.7128 108 -78.7128 109 -78.7128 110 -78.7128 111 -77.2310 112 -77.2310 113 -77.2310 114 -77.2310 115 -80.2215 116 -80.2215 117 -79.1968 118 -79.1968 119 -78.2089 120 -78.2089 121 -78.7864 122 -78.7864 123 -78.6402 124 -78.6402 125 -78.6402 126 -78.6402 127 -79.4238 128 -79.4238 129 -79.4238 130 -79.4238 131 -79.7218 132 -79.7218 133 -79.7218 134 -79.7218 135 -78.4203 136 -78.4203 137 -78.4203 138 -78.4203 139 -78.5850 140 -78.5850 141 -78.5850 142 -78.5850 143 -79.6082 144 -79.6082 145 -79.6082 146 -79.6082 147 -79.2847 148 -79.2847 149 -79.2847 150 -79.2847 151 -78.4308 152 -78.4308 153 -78.4308 154 -78.4308 155 -78.2590 156 -78.2590 157 -42.8326 158 -42.8326 159 -43.3161 160 -43.3161 161 -44.2287 162 -44.2287 163 -42.9004 164 -42.9004 165 -43.1314 166 -43.1314 167 -42.6463 168 -42.6463 169 -41.2549 170 -41.2549 171 -41.7639 172 -41.7639 173 -42.1906 174 -42.1906 175 -42.9960 176 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0.003739 1.36518 1.35660 7.00616 0.014082 0.015258 0.003739 9.66769 1.32861 10.61621 0.010737 0.003885 -0.003311 9.66769 14.72699 10.61621 0.010737 -0.003885 -0.003311 19.60724 9.35641 10.61621 0.010737 0.003885 -0.003311 19.60724 6.69919 10.61621 0.010737 -0.003885 -0.003311 12.06530 3.01234 10.23853 0.003254 -0.013631 0.034581 12.06530 13.04326 10.23853 0.003254 0.013631 0.034581 2.12575 11.04014 10.23853 0.003254 -0.013631 0.034581 2.12575 5.01546 10.23853 0.003254 0.013631 0.034581 6.34764 5.36874 7.27813 -0.004392 0.011827 -0.013331 6.34764 10.68686 7.27813 -0.004392 -0.011827 -0.013331 16.28719 13.39654 7.27813 -0.004392 0.011827 -0.013331 16.28719 2.65906 7.27813 -0.004392 -0.011827 -0.013331 13.23999 5.32230 6.81940 -0.009067 -0.002710 -0.001559 13.23999 10.73330 6.81940 -0.009067 0.002710 -0.001559 3.30044 13.35010 6.81940 -0.009067 -0.002710 -0.001559 3.30044 2.70550 6.81940 -0.009067 0.002710 -0.001559 14.10081 2.75113 11.62428 -0.047223 0.008170 0.005289 14.10081 13.30447 11.62428 -0.047223 -0.008170 0.005289 4.16126 10.77893 11.62428 -0.047223 0.008170 0.005289 4.16126 5.27667 11.62428 -0.047223 -0.008170 0.005289 8.53657 -0.00000 4.45446 -0.005323 -0.000000 0.009119 18.47612 8.02780 4.45446 -0.005323 -0.000000 0.009119 11.29633 -0.00000 7.84119 -0.021052 -0.000000 0.015635 1.35678 8.02780 7.84119 -0.021052 -0.000000 0.015635 19.61307 -0.00000 8.94773 0.014410 -0.000000 -0.000362 9.67352 8.02780 8.94773 0.014410 -0.000000 -0.000362 19.86844 -0.00000 4.83374 0.000865 -0.000000 -0.000598 9.92889 8.02780 4.83374 0.000865 -0.000000 -0.000598 5.27909 3.03088 8.86400 0.007546 -0.005459 -0.005320 5.27909 13.02472 8.86400 0.007546 0.005459 -0.005320 15.21864 11.05868 8.86400 0.007546 -0.005459 -0.005320 15.21864 4.99692 8.86400 0.007546 0.005459 -0.005320 14.26709 3.00471 5.19777 -0.002399 -0.009705 0.004778 14.26709 13.05089 5.19777 -0.002399 0.009705 0.004778 4.32754 11.03251 5.19777 -0.002399 -0.009705 0.004778 4.32754 5.02309 5.19777 -0.002399 0.009705 0.004778 6.76345 5.66322 4.10795 -0.003041 0.001665 0.006165 6.76345 10.39238 4.10795 -0.003041 -0.001665 0.006165 16.70300 13.69102 4.10795 -0.003041 0.001665 0.006165 16.70300 2.36458 4.10795 -0.003041 -0.001665 0.006165 10.00314 6.16636 11.76385 0.022313 -0.012048 -0.018374 10.00314 9.88924 11.76385 0.022313 0.012048 -0.018374 0.06359 14.19416 11.76385 0.022313 -0.012048 -0.018374 0.06359 1.86144 11.76385 0.022313 0.012048 -0.018374 9.28056 1.84682 7.54179 0.009814 0.003290 -0.000843 9.28056 14.20878 7.54179 0.009814 -0.003290 -0.000843 19.22011 9.87462 7.54179 0.009814 0.003290 -0.000843 19.22011 6.18098 7.54179 0.009814 -0.003290 -0.000843 10.32612 2.01011 4.92360 0.006496 0.014364 0.003942 10.32612 14.04549 4.92360 0.006496 -0.014364 0.003942 0.38657 10.03791 4.92360 0.006496 0.014364 0.003942 0.38657 6.01769 4.92360 0.006496 -0.014364 0.003942 5.97785 2.91856 5.88647 -0.001006 0.000868 -0.006458 5.97785 13.13704 5.88647 -0.001006 -0.000868 -0.006458 15.91740 10.94636 5.88647 -0.001006 0.000868 -0.006458 15.91740 5.10924 5.88647 -0.001006 -0.000868 -0.006458 13.51451 2.61442 8.06908 -0.006194 -0.007332 -0.007224 13.51451 13.44118 8.06908 -0.006194 0.007332 -0.007224 3.57496 10.64222 8.06908 -0.006194 -0.007332 -0.007224 3.57496 5.41338 8.06908 -0.006194 0.007332 -0.007224 17.38727 -0.00000 10.35073 0.009341 -0.000000 0.008562 7.44772 8.02780 10.35073 0.009341 -0.000000 0.008562 8.69894 -0.00000 13.19543 0.005367 -0.000000 -0.002158 18.63849 8.02780 13.19543 0.005367 -0.000000 -0.002158 9.84697 -0.00000 14.29223 -0.003095 -0.000000 -0.009785 19.78652 8.02780 14.29223 -0.003095 -0.000000 -0.009785 8.36380 -0.00000 3.49699 -0.002887 -0.000000 0.006799 18.30335 8.02780 3.49699 -0.002887 -0.000000 0.006799 11.95753 -0.00000 8.56124 0.008010 -0.000000 0.014833 2.01798 8.02780 8.56124 0.008010 -0.000000 0.014833 7.62695 -0.00000 4.87561 -0.015737 -0.000000 0.002000 17.56650 8.02780 4.87561 -0.015737 -0.000000 0.002000 11.83350 -0.00000 7.01200 0.015656 -0.000000 -0.008495 1.89395 8.02780 7.01200 0.015656 -0.000000 -0.008495 18.77864 -0.00000 9.50032 0.012597 -0.000000 -0.012027 8.83909 8.02780 9.50032 0.012597 -0.000000 -0.012027 0.77568 -0.00000 4.21344 0.002346 -0.000000 -0.006368 10.71523 8.02780 4.21344 0.002346 -0.000000 -0.006368 0.48590 -0.00000 9.56339 0.007453 -0.000000 -0.010540 10.42545 8.02780 9.56339 0.007453 -0.000000 -0.010540 19.07019 -0.00000 4.28598 0.001959 -0.000000 0.001897 9.13064 8.02780 4.28598 0.001959 -0.000000 0.001897 4.54317 2.71639 9.46336 -0.003528 0.001518 0.003319 4.54317 13.33921 9.46336 -0.003528 -0.001518 0.003319 14.48272 10.74419 9.46336 -0.003528 0.001518 0.003319 14.48272 5.31141 9.46336 -0.003528 -0.001518 0.003319 15.12514 2.78032 4.74361 -0.002979 -0.013431 0.001384 15.12514 13.27528 4.74361 -0.002979 0.013431 0.001384 5.18559 10.80812 4.74361 -0.002979 -0.013431 0.001384 5.18559 5.24748 4.74361 -0.002979 0.013431 0.001384 6.16230 2.67183 9.17928 -0.005310 -0.003168 0.001078 6.16230 13.38377 9.17928 -0.005310 0.003168 0.001078 16.10185 10.69963 9.17928 -0.005310 -0.003168 0.001078 16.10185 5.35597 9.17928 -0.005310 0.003168 0.001078 13.73000 2.18249 5.19702 -0.006401 -0.008927 0.000740 13.73000 13.87311 5.19702 -0.006401 0.008927 0.000740 3.79045 10.21029 5.19702 -0.006401 -0.008927 0.000740 3.79045 5.84531 5.19702 -0.006401 0.008927 0.000740 7.43520 5.20022 4.67208 -0.011209 0.019165 -0.007302 7.43520 10.85538 4.67208 -0.011209 -0.019165 -0.007302 17.37475 13.22802 4.67208 -0.011209 0.019165 -0.007302 17.37475 2.82758 4.67208 -0.011209 -0.019165 -0.007302 9.11063 6.16485 12.28764 -0.016000 0.005171 0.008426 9.11063 9.89075 12.28764 -0.016000 -0.005171 0.008426 19.05018 14.19265 12.28764 -0.016000 0.005171 0.008426 19.05018 1.86295 12.28764 -0.016000 -0.005171 0.008426 7.01403 5.48028 3.18763 -0.016631 0.021989 0.008948 7.01403 10.57532 3.18763 -0.016631 -0.021989 0.008948 16.95358 13.50808 3.18763 -0.016631 0.021989 0.008948 16.95358 2.54752 3.18763 -0.016631 -0.021989 0.008948 10.62822 6.72086 12.25769 0.006875 0.009643 -0.005475 10.62822 9.33474 12.25769 0.006875 -0.009643 -0.005475 0.68867 14.74866 12.25769 0.006875 0.009643 -0.005475 0.68867 1.30694 12.25769 0.006875 -0.009643 -0.005475 8.66276 2.00085 8.33228 -0.007248 -0.001314 0.004644 8.66276 14.05475 8.33228 -0.007248 0.001314 0.004644 18.60231 10.02865 8.33228 -0.007248 -0.001314 0.004644 18.60231 6.02695 8.33228 -0.007248 0.001314 0.004644 11.18897 1.53490 4.86636 0.008347 -0.008010 -0.002375 11.18897 14.52070 4.86636 0.008347 0.008010 -0.002375 1.24942 9.56270 4.86636 0.008347 -0.008010 -0.002375 1.24942 6.49290 4.86636 0.008347 0.008010 -0.002375 9.96487 1.19046 7.82942 0.001766 -0.003821 0.003194 9.96487 14.86514 7.82942 0.001766 0.003821 0.003194 0.02532 9.21826 7.82942 0.001766 -0.003821 0.003194 0.02532 6.83734 7.82942 0.001766 0.003821 0.003194 9.63856 1.29605 4.84197 -0.005775 -0.000697 -0.006918 9.63856 14.75955 4.84197 -0.005775 0.000697 -0.006918 19.57811 9.32385 4.84197 -0.005775 -0.000697 -0.006918 19.57811 6.73175 4.84197 -0.005775 0.000697 -0.006918 5.99845 1.92981 5.91969 -0.003291 0.012563 -0.004094 5.99845 14.12579 5.91969 -0.003291 -0.012563 -0.004094 15.93800 9.95761 5.91969 -0.003291 0.012563 -0.004094 15.93800 6.09799 5.91969 -0.003291 -0.012563 -0.004094 13.94244 1.78196 8.39788 -0.000482 0.008241 0.000059 13.94244 14.27364 8.39788 -0.000482 -0.008241 0.000059 4.00289 9.80976 8.39788 -0.000482 0.008241 0.000059 4.00289 6.24584 8.39788 -0.000482 -0.008241 0.000059 6.91000 3.26059 5.93869 -0.006838 0.004621 0.006219 6.91000 12.79501 5.93869 -0.006838 -0.004621 0.006219 16.84955 11.28839 5.93869 -0.006838 0.004621 0.006219 16.84955 4.76721 5.93869 -0.006838 -0.004621 0.006219 12.90941 2.86931 8.83658 0.002576 -0.000584 0.004697 12.90941 13.18629 8.83658 0.002576 0.000584 0.004697 2.96986 10.89711 8.83658 0.002576 -0.000584 0.004697 2.96986 5.15849 8.83658 0.002576 0.000584 0.004697 16.44657 -0.00000 10.04952 0.013892 -0.000000 0.004899 6.50702 8.02780 10.04952 0.013892 -0.000000 0.004899 17.41828 -0.00000 11.33916 0.000701 -0.000000 0.013858 7.47873 8.02780 11.33916 0.000701 -0.000000 0.013858 19.73018 -0.00000 6.92121 0.001817 -0.000000 -0.005680 9.79063 8.02780 6.92121 0.001817 -0.000000 -0.005680 10.76504 -0.00000 11.65211 -0.004754 -0.000000 0.004977 0.82549 8.02780 11.65211 -0.004754 -0.000000 0.004977 14.70954 3.96455 7.16636 -0.000294 -0.013010 0.003340 14.70954 12.09105 7.16636 -0.000294 0.013010 0.003340 4.76999 11.99235 7.16636 -0.000294 -0.013010 0.003340 4.76999 4.06325 7.16636 -0.000294 0.013010 0.003340 9.98612 3.33705 6.44928 0.002273 -0.000098 0.006987 9.98612 12.71855 6.44928 0.002273 0.000098 0.006987 0.04657 11.36485 6.44928 0.002273 -0.000098 0.006987 0.04657 4.69075 6.44928 0.002273 0.000098 0.006987 10.83407 4.51313 10.99889 -0.006379 -0.001223 -0.017910 10.83407 11.54247 10.99889 -0.006379 0.001223 -0.017910 0.89452 12.54093 10.99889 -0.006379 -0.001223 -0.017910 0.89452 3.51467 10.99889 -0.006379 0.001223 -0.017910 ----------------------------------------------------------------------------------- total drift: 0.005985 0.000000 0.038007 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1360.9940263110 eV energy without entropy= -1360.9940263110 energy(sigma->0) = -1360.99402631 d Force = 0.1413753E-02[ 0.458E-03, 0.237E-02] d Energy = 0.1396372E-02 0.174E-04 d Force =-0.4598612E+01[-0.460E+01,-0.460E+01] d Ewald =-0.4598613E+01 0.863E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001396 1 .order -0.001414 -0.002369 -0.000458 (g-gl).g = 0.414E-02 g.g = 0.415E-02 gl.gl = 0.488E-02 g(Force) = 0.415E-02 g(Stress)= 0.000E+00 ortho = 0.873E-05 gamma = 0.84921 trial = 0.57003 opt step = 0.70665 (harmonic = 0.70665) maximal distance =0.00148290 next E = -1360.994099 (d E = -0.00147) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1334514E-03 (-0.2166716E-02) number of electron 1119.9999980 magnetization augmentation part 69.8525553 magnetization free energy = -0.134286635461E+04 energy without entropy= -0.134286635461E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4279903E-04 (-0.5546229E-04) number of electron 1119.9999980 magnetization augmentation part 69.8531892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 1.1370 free energy = -0.134286639741E+04 energy without entropy= -0.134286639741E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6227390E-05 (-0.1295674E-05) number of electron 1119.9999980 magnetization augmentation part 69.8531892 magnetization free energy = -0.134286639118E+04 energy without entropy= -0.134286639118E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5176 2 -38.5176 3 -39.6149 4 -39.6149 5 -39.2030 6 -39.2030 7 -39.5778 8 -39.5778 9 -38.3084 10 -38.3084 11 -38.3084 12 -38.3084 13 -39.7866 14 -39.7866 15 -39.7866 16 -39.7866 17 -98.0287 18 -98.0287 19 -98.0287 20 -98.0287 21 -98.9791 22 -98.9791 23 -98.9791 24 -98.9791 25 -98.9379 26 -98.9379 27 -98.9379 28 -98.9379 29 -97.7853 30 -97.7853 31 -97.7853 32 -97.7853 33 -95.3757 34 -95.3757 35 -95.3757 36 -95.3757 37 -96.5710 38 -96.5710 39 -97.2767 40 -97.2767 41 -97.9556 42 -97.9556 43 -97.9886 44 -97.9886 45 -96.5988 46 -96.5988 47 -96.5988 48 -96.5988 49 -77.2594 50 -77.2594 51 -77.2594 52 -77.2594 53 -77.5501 54 -77.5501 55 -77.5501 56 -77.5501 57 -77.3958 58 -77.3958 59 -77.3958 60 -77.3958 61 -77.7762 62 -77.7762 63 -77.7762 64 -77.7762 65 -79.2955 66 -79.2955 67 -77.6637 68 -77.6637 69 -77.6637 70 -77.6637 71 -78.9937 72 -78.9937 73 -78.9937 74 -78.9937 75 -78.4129 76 -78.4129 77 -78.4129 78 -78.4129 79 -78.1927 80 -78.1927 81 -78.1927 82 -78.1927 83 -78.4213 84 -78.4213 85 -78.4213 86 -78.4213 87 -78.6048 88 -78.6048 89 -78.6048 90 -78.6048 91 -78.5495 92 -78.5495 93 -78.5495 94 -78.5495 95 -77.6278 96 -77.6278 97 -77.6278 98 -77.6278 99 -77.5404 100 -77.5404 101 -77.5404 102 -77.5404 103 -78.7214 104 -78.7214 105 -78.7214 106 -78.7214 107 -78.7127 108 -78.7127 109 -78.7127 110 -78.7127 111 -77.2283 112 -77.2283 113 -77.2283 114 -77.2283 115 -80.2205 116 -80.2205 117 -79.1963 118 -79.1963 119 -78.2098 120 -78.2098 121 -78.7869 122 -78.7869 123 -78.6401 124 -78.6401 125 -78.6401 126 -78.6401 127 -79.4236 128 -79.4236 129 -79.4236 130 -79.4236 131 -79.7229 132 -79.7229 133 -79.7229 134 -79.7229 135 -78.4204 136 -78.4204 137 -78.4204 138 -78.4204 139 -78.5847 140 -78.5847 141 -78.5847 142 -78.5847 143 -79.6079 144 -79.6079 145 -79.6079 146 -79.6079 147 -79.2850 148 -79.2850 149 -79.2850 150 -79.2850 151 -78.4300 152 -78.4300 153 -78.4300 154 -78.4300 155 -78.2578 156 -78.2578 157 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7.01386 5.48052 3.18771 -0.016573 0.021899 0.007449 7.01386 10.57508 3.18771 -0.016573 -0.021899 0.007449 16.95341 13.50832 3.18771 -0.016573 0.021899 0.007449 16.95341 2.54728 3.18771 -0.016573 -0.021899 0.007449 10.62826 6.72091 12.25752 0.008757 0.011800 -0.003042 10.62826 9.33469 12.25752 0.008757 -0.011800 -0.003042 0.68871 14.74871 12.25752 0.008757 0.011800 -0.003042 0.68871 1.30689 12.25752 0.008757 -0.011800 -0.003042 8.66267 2.00086 8.33225 -0.006693 -0.001864 0.005126 8.66267 14.05474 8.33225 -0.006693 0.001864 0.005126 18.60222 10.02866 8.33225 -0.006693 -0.001864 0.005126 18.60222 6.02694 8.33225 -0.006693 0.001864 0.005126 11.18900 1.53482 4.86631 0.007121 -0.006965 -0.002050 11.18900 14.52078 4.86631 0.007121 0.006965 -0.002050 1.24945 9.56262 4.86631 0.007121 -0.006965 -0.002050 1.24945 6.49298 4.86631 0.007121 0.006965 -0.002050 9.96491 1.19040 7.82941 0.001917 -0.003995 0.003976 9.96491 14.86520 7.82941 0.001917 0.003995 0.003976 0.02536 9.21820 7.82941 0.001917 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13.18623 8.83668 0.003681 0.001827 0.003153 2.96986 10.89717 8.83668 0.003681 -0.001827 0.003153 2.96986 5.15843 8.83668 0.003681 0.001827 0.003153 16.44674 -0.00000 10.04954 0.012808 0.000000 0.005126 6.50719 8.02780 10.04954 0.012808 0.000000 0.005126 17.41831 -0.00000 11.33938 0.000333 0.000000 0.011382 7.47876 8.02780 11.33938 0.000333 0.000000 0.011382 19.73003 -0.00000 6.92117 0.004978 0.000000 -0.005774 9.79048 8.02780 6.92117 0.004978 0.000000 -0.005774 10.76504 -0.00000 11.65220 -0.005183 0.000000 0.004512 0.82549 8.02780 11.65220 -0.005183 0.000000 0.004512 14.70959 3.96445 7.16638 -0.001423 -0.013217 0.003468 14.70959 12.09115 7.16638 -0.001423 0.013217 0.003468 4.77004 11.99225 7.16638 -0.001423 -0.013217 0.003468 4.77004 4.06335 7.16638 -0.001423 0.013217 0.003468 9.98610 3.33707 6.44938 0.002621 -0.000368 0.006674 9.98610 12.71853 6.44938 0.002621 0.000368 0.006674 0.04655 11.36487 6.44938 0.002621 -0.000368 0.006674 0.04655 4.69073 6.44938 0.002621 0.000368 0.006674 10.83389 4.51317 10.99866 -0.005041 -0.001970 -0.017912 10.83389 11.54243 10.99866 -0.005041 0.001970 -0.017912 0.89434 12.54097 10.99866 -0.005041 -0.001970 -0.017912 0.89434 3.51463 10.99866 -0.005041 0.001970 -0.017912 ----------------------------------------------------------------------------------- total drift: 0.012215 0.000000 0.054058 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1360.9940718944 eV energy without entropy= -1360.9940718944 energy(sigma->0) = -1360.99407189 d Force = 0.5195773E-04[-0.588E-05, 0.110E-03] d Energy = 0.4558347E-04 0.637E-05 d Force =-0.1101916E+01[-0.110E+01,-0.110E+01] d Ewald =-0.1101917E+01 0.171E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4910091E-03 (-0.1146890E-01) number of electron 1119.9999981 magnetization augmentation part 69.8540370 magnetization free energy = -0.134286688842E+04 energy without entropy= -0.134286688842E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2206729E-03 (-0.2616306E-03) number of electron 1119.9999981 magnetization augmentation part 69.8534402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0311 1.0311 free energy = -0.134286710909E+04 energy without entropy= -0.134286710909E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1692869E-04 (-0.7809087E-05) number of electron 1119.9999981 magnetization augmentation part 69.8536219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 1.0690 1.6925 free energy = -0.134286709216E+04 energy without entropy= -0.134286709216E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4561705E-05 (-0.3542089E-05) number of electron 1119.9999981 magnetization augmentation part 69.8536219 magnetization free energy = -0.134286708760E+04 energy without entropy= -0.134286708760E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5171 2 -38.5171 3 -39.6147 4 -39.6147 5 -39.2030 6 -39.2030 7 -39.5779 8 -39.5779 9 -38.3089 10 -38.3089 11 -38.3089 12 -38.3089 13 -39.7864 14 -39.7864 15 -39.7864 16 -39.7864 17 -98.0293 18 -98.0293 19 -98.0293 20 -98.0293 21 -98.9799 22 -98.9799 23 -98.9799 24 -98.9799 25 -98.9371 26 -98.9371 27 -98.9371 28 -98.9371 29 -97.7841 30 -97.7841 31 -97.7841 32 -97.7841 33 -95.3763 34 -95.3763 35 -95.3763 36 -95.3763 37 -96.5719 38 -96.5719 39 -97.2753 40 -97.2753 41 -97.9550 42 -97.9550 43 -97.9885 44 -97.9885 45 -96.5994 46 -96.5994 47 -96.5994 48 -96.5994 49 -77.2587 50 -77.2587 51 -77.2587 52 -77.2587 53 -77.5486 54 -77.5486 55 -77.5486 56 -77.5486 57 -77.3969 58 -77.3969 59 -77.3969 60 -77.3969 61 -77.7771 62 -77.7771 63 -77.7771 64 -77.7771 65 -79.2960 66 -79.2960 67 -77.6647 68 -77.6647 69 -77.6647 70 -77.6647 71 -78.9917 72 -78.9917 73 -78.9917 74 -78.9917 75 -78.4128 76 -78.4128 77 -78.4128 78 -78.4128 79 -78.1982 80 -78.1982 81 -78.1982 82 -78.1982 83 -78.4205 84 -78.4205 85 -78.4205 86 -78.4205 87 -78.6046 88 -78.6046 89 -78.6046 90 -78.6046 91 -78.5491 92 -78.5491 93 -78.5491 94 -78.5491 95 -77.6270 96 -77.6270 97 -77.6270 98 -77.6270 99 -77.5387 100 -77.5387 101 -77.5387 102 -77.5387 103 -78.7223 104 -78.7223 105 -78.7223 106 -78.7223 107 -78.7113 108 -78.7113 109 -78.7113 110 -78.7113 111 -77.2290 112 -77.2290 113 -77.2290 114 -77.2290 115 -80.2193 116 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-0.003540 12.06556 3.01148 10.23801 -0.002310 -0.005393 0.047789 12.06556 13.04412 10.23801 -0.002310 0.005393 0.047789 2.12601 11.03928 10.23801 -0.002310 -0.005393 0.047789 2.12601 5.01632 10.23801 -0.002310 0.005393 0.047789 6.34767 5.36933 7.27750 -0.011891 0.009531 -0.007063 6.34767 10.68627 7.27750 -0.011891 -0.009531 -0.007063 16.28722 13.39713 7.27750 -0.011891 0.009531 -0.007063 16.28722 2.65847 7.27750 -0.011891 -0.009531 -0.007063 13.24022 5.32172 6.81930 -0.015824 0.002923 -0.000412 13.24022 10.73388 6.81930 -0.015824 -0.002923 -0.000412 3.30067 13.34952 6.81930 -0.015824 0.002923 -0.000412 3.30067 2.70608 6.81930 -0.015824 -0.002923 -0.000412 14.10062 2.75175 11.62446 -0.040743 0.006394 0.004611 14.10062 13.30385 11.62446 -0.040743 -0.006394 0.004611 4.16107 10.77955 11.62446 -0.040743 0.006394 0.004611 4.16107 5.27605 11.62446 -0.040743 -0.006394 0.004611 8.53617 -0.00000 4.45488 -0.005919 0.000000 0.015516 18.47572 8.02780 4.45488 -0.005919 0.000000 0.015516 11.29635 -0.00000 7.84151 -0.006719 0.000000 0.015126 1.35680 8.02780 7.84151 -0.006719 0.000000 0.015126 19.61357 -0.00000 8.94721 0.025617 0.000000 0.006570 9.67402 8.02780 8.94721 0.025617 0.000000 0.006570 19.86860 -0.00000 4.83351 0.000793 0.000000 0.002500 9.92905 8.02780 4.83351 0.000793 0.000000 0.002500 5.27917 3.03059 8.86380 -0.000421 -0.003153 -0.002411 5.27917 13.02501 8.86380 -0.000421 0.003153 -0.002411 15.21872 11.05839 8.86380 -0.000421 -0.003153 -0.002411 15.21872 4.99721 8.86380 -0.000421 0.003153 -0.002411 14.26700 3.00425 5.19808 0.001317 -0.008536 0.001455 14.26700 13.05135 5.19808 0.001317 0.008536 0.001455 4.32745 11.03205 5.19808 0.001317 -0.008536 0.001455 4.32745 5.02355 5.19808 0.001317 0.008536 0.001455 6.76282 5.66347 4.10826 -0.008580 0.009085 0.005850 6.76282 10.39213 4.10826 -0.008580 -0.009085 0.005850 16.70237 13.69127 4.10826 -0.008580 0.009085 0.005850 16.70237 2.36433 4.10826 -0.008580 -0.009085 0.005850 10.00342 6.16610 11.76402 0.017196 -0.013518 -0.023859 10.00342 9.88950 11.76402 0.017196 0.013518 -0.023859 0.06387 14.19390 11.76402 0.017196 -0.013518 -0.023859 0.06387 1.86170 11.76402 0.017196 0.013518 -0.023859 9.28095 1.84699 7.54215 0.003421 0.003736 -0.000178 9.28095 14.20861 7.54215 0.003421 -0.003736 -0.000178 19.22050 9.87479 7.54215 0.003421 0.003736 -0.000178 19.22050 6.18081 7.54215 0.003421 -0.003736 -0.000178 10.32636 2.01032 4.92375 0.011348 0.006280 0.001208 10.32636 14.04528 4.92375 0.011348 -0.006280 0.001208 0.38681 10.03812 4.92375 0.011348 0.006280 0.001208 0.38681 6.01748 4.92375 0.011348 -0.006280 0.001208 5.97762 2.91889 5.88610 -0.003237 0.003359 -0.005050 5.97762 13.13671 5.88610 -0.003237 -0.003359 -0.005050 15.91717 10.94669 5.88610 -0.003237 0.003359 -0.005050 15.91717 5.10891 5.88610 -0.003237 -0.003359 -0.005050 13.51385 2.61401 8.06874 -0.005427 0.001171 -0.003535 13.51385 13.44159 8.06874 -0.005427 -0.001171 -0.003535 3.57430 10.64181 8.06874 -0.005427 0.001171 -0.003535 3.57430 5.41379 8.06874 -0.005427 -0.001171 -0.003535 17.38770 -0.00000 10.35128 0.012100 0.000000 0.012173 7.44815 8.02780 10.35128 0.012100 0.000000 0.012173 8.69888 -0.00000 13.19503 -0.002220 0.000000 0.001553 18.63843 8.02780 13.19503 -0.002220 0.000000 0.001553 9.84715 -0.00000 14.29224 -0.006658 0.000000 -0.005328 19.78670 8.02780 14.29224 -0.006658 0.000000 -0.005328 8.36368 -0.00000 3.49751 -0.003675 0.000000 -0.000847 18.30323 8.02780 3.49751 -0.003675 0.000000 -0.000847 11.95761 -0.00000 8.56193 -0.001202 0.000000 0.001693 2.01806 8.02780 8.56193 -0.001202 0.000000 0.001693 7.62622 -0.00000 4.87561 -0.011817 0.000000 0.001878 17.56577 8.02780 4.87561 -0.011817 0.000000 0.001878 11.83365 -0.00000 7.01206 0.010433 0.000000 0.003097 1.89410 8.02780 7.01206 0.010433 0.000000 0.003097 18.77940 -0.00000 9.49966 0.004416 0.000000 -0.005786 8.83985 8.02780 9.49966 0.004416 0.000000 -0.005786 0.77592 -0.00000 4.21318 -0.000486 0.000000 -0.006340 10.71547 8.02780 4.21318 -0.000486 0.000000 -0.006340 0.48640 -0.00000 9.56318 0.001047 0.000000 -0.017710 10.42595 8.02780 9.56318 0.001047 0.000000 -0.017710 19.07010 -0.00000 4.28614 0.003472 0.000000 -0.000352 9.13055 8.02780 4.28614 0.003472 0.000000 -0.000352 4.54314 2.71649 9.46346 -0.000183 0.003046 -0.000728 4.54314 13.33911 9.46346 -0.000183 -0.003046 -0.000728 14.48269 10.74429 9.46346 -0.000183 0.003046 -0.000728 14.48269 5.31131 9.46346 -0.000183 -0.003046 -0.000728 15.12488 2.77954 4.74368 -0.003516 -0.010212 0.002588 15.12488 13.27606 4.74368 -0.003516 0.010212 0.002588 5.18533 10.80734 4.74368 -0.003516 -0.010212 0.002588 5.18533 5.24826 4.74368 -0.003516 0.010212 0.002588 6.16215 2.67159 9.17938 -0.001362 -0.003998 0.001624 6.16215 13.38401 9.17938 -0.001362 0.003998 0.001624 16.10170 10.69939 9.17938 -0.001362 -0.003998 0.001624 16.10170 5.35621 9.17938 -0.001362 0.003998 0.001624 13.72988 2.18215 5.19695 -0.010208 -0.011323 0.002350 13.72988 13.87345 5.19695 -0.010208 0.011323 0.002350 3.79033 10.20995 5.19695 -0.010208 -0.011323 0.002350 3.79033 5.84565 5.19695 -0.010208 0.011323 0.002350 7.43500 5.20100 4.67186 -0.005586 0.013350 -0.000268 7.43500 10.85460 4.67186 -0.005586 -0.013350 -0.000268 17.37455 13.22880 4.67186 -0.005586 0.013350 -0.000268 17.37455 2.82680 4.67186 -0.005586 -0.013350 -0.000268 9.11058 6.16502 12.28739 -0.014319 0.005589 0.009842 9.11058 9.89058 12.28739 -0.014319 -0.005589 0.009842 19.05013 14.19282 12.28739 -0.014319 0.005589 0.009842 19.05013 1.86278 12.28739 -0.014319 -0.005589 0.009842 7.01334 5.48124 3.18795 -0.015193 0.020776 0.001386 7.01334 10.57436 3.18795 -0.015193 -0.020776 0.001386 16.95289 13.50904 3.18795 -0.015193 0.020776 0.001386 16.95289 2.54656 3.18795 -0.015193 -0.020776 0.001386 10.62843 6.72112 12.25714 0.009399 0.011808 -0.002172 10.62843 9.33448 12.25714 0.009399 -0.011808 -0.002172 0.68888 14.74892 12.25714 0.009399 0.011808 -0.002172 0.68888 1.30668 12.25714 0.009399 -0.011808 -0.002172 8.66243 2.00086 8.33222 -0.002595 -0.003875 0.002768 8.66243 14.05474 8.33222 -0.002595 0.003875 0.002768 18.60198 10.02866 8.33222 -0.002595 -0.003875 0.002768 18.60198 6.02694 8.33222 -0.002595 0.003875 0.002768 11.18913 1.53459 4.86621 0.002078 -0.002819 -0.000840 11.18913 14.52101 4.86621 0.002078 0.002819 -0.000840 1.24958 9.56239 4.86621 0.002078 -0.002819 -0.000840 1.24958 6.49321 4.86621 0.002078 0.002819 -0.000840 9.96500 1.19023 7.82943 0.002431 -0.003957 0.005547 9.96500 14.86537 7.82943 0.002431 0.003957 0.005547 0.02545 9.21803 7.82943 0.002431 -0.003957 0.005547 0.02545 6.83757 7.82943 0.002431 0.003957 0.005547 9.63866 1.29640 4.84161 -0.005535 0.001017 -0.005221 9.63866 14.75920 4.84161 -0.005535 -0.001017 -0.005221 19.57821 9.32420 4.84161 -0.005535 0.001017 -0.005221 19.57821 6.73140 4.84161 -0.005535 -0.001017 -0.005221 5.99843 1.93031 5.91950 -0.004997 0.006231 -0.003647 5.99843 14.12529 5.91950 -0.004997 -0.006231 -0.003647 15.93798 9.95811 5.91950 -0.004997 0.006231 -0.003647 15.93798 6.09749 5.91950 -0.004997 -0.006231 -0.003647 13.94262 1.78226 8.39793 -0.000744 0.003620 0.000882 13.94262 14.27334 8.39793 -0.000744 -0.003620 0.000882 4.00307 9.81006 8.39793 -0.000744 0.003620 0.000882 4.00307 6.24554 8.39793 -0.000744 -0.003620 0.000882 6.90970 3.26071 5.93906 -0.002102 0.007717 0.004860 6.90970 12.79489 5.93906 -0.002102 -0.007717 0.004860 16.84925 11.28851 5.93906 -0.002102 0.007717 0.004860 16.84925 4.76709 5.93906 -0.002102 -0.007717 0.004860 12.90946 2.86946 8.83693 0.005367 -0.004498 -0.000318 12.90946 13.18614 8.83693 0.005367 0.004498 -0.000318 2.96991 10.89726 8.83693 0.005367 -0.004498 -0.000318 2.96991 5.15834 8.83693 0.005367 0.004498 -0.000318 16.44721 -0.00000 10.04964 0.011125 0.000000 0.005668 6.50766 8.02780 10.04964 0.011125 0.000000 0.005668 17.41836 -0.00000 11.33994 -0.000002 0.000000 0.005714 7.47881 8.02780 11.33994 -0.000002 0.000000 0.005714 19.72977 -0.00000 6.92101 0.011941 0.000000 -0.006390 9.79022 8.02780 6.92101 0.011941 0.000000 -0.006390 10.76499 -0.00000 11.65244 -0.001951 0.000000 0.004427 0.82544 8.02780 11.65244 -0.001951 0.000000 0.004427 14.70968 3.96410 7.16646 -0.003482 -0.012736 0.002509 14.70968 12.09150 7.16646 -0.003482 0.012736 0.002509 4.77013 11.99190 7.16646 -0.003482 -0.012736 0.002509 4.77013 4.06370 7.16646 -0.003482 0.012736 0.002509 9.98607 3.33710 6.44965 0.002965 -0.000804 0.004256 9.98607 12.71850 6.44965 0.002965 0.000804 0.004256 0.04652 11.36490 6.44965 0.002965 -0.000804 0.004256 0.04652 4.69070 6.44965 0.002965 0.000804 0.004256 10.83348 4.51325 10.99801 0.000504 -0.006335 -0.016022 10.83348 11.54235 10.99801 0.000504 0.006335 -0.016022 0.89393 12.54105 10.99801 0.000504 -0.006335 -0.016022 0.89393 3.51455 10.99801 0.000504 0.006335 -0.016022 ----------------------------------------------------------------------------------- total drift: -0.002208 0.000000 0.066494 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1360.9951034771 eV energy without entropy= -1360.9951034771 energy(sigma->0) = -1360.99510348 d Force = 0.1006133E-02[ 0.829E-03, 0.118E-02] d Energy = 0.1031583E-02-0.254E-04 d Force =-0.7309079E+01[-0.731E+01,-0.731E+01] d Ewald =-0.7309079E+01-0.682E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001032 1 .order -0.001006 -0.001183 -0.000829 (g-gl).g = 0.640E-02 g.g = 0.640E-02 gl.gl = 0.415E-02 g(Force) = 0.640E-02 g(Stress)= 0.000E+00 ortho =-0.430E-04 gamma = 1.54346 trial = 0.18675 opt step = 0.62336 (harmonic = 0.62336) maximal distance =0.00248996 next E = -1360.996047 (d E = -0.00198) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.7856591E-03 (-0.6297523E-01) number of electron 1119.9999983 magnetization augmentation part 69.8567612 magnetization free energy = -0.134286630650E+04 energy without entropy= -0.134286630650E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1242840E-02 (-0.1461308E-02) number of electron 1119.9999983 magnetization augmentation part 69.8552585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0355 1.0355 free energy = -0.134286754934E+04 energy without entropy= -0.134286754934E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1031743E-03 (-0.4397590E-04) number of electron 1119.9999983 magnetization augmentation part 69.8555583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3986 1.0565 1.7408 free energy = -0.134286744617E+04 energy without entropy= -0.134286744617E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2985833E-04 (-0.2389313E-04) number of electron 1119.9999983 magnetization augmentation part 69.8560534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 2.1069 0.9672 0.9672 free energy = -0.134286741631E+04 energy without entropy= -0.134286741631E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3130728E-05 (-0.4085467E-05) number of electron 1119.9999983 magnetization augmentation part 69.8560534 magnetization free energy = -0.134286741318E+04 energy without entropy= -0.134286741318E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5175 2 -38.5175 3 -39.6130 4 -39.6130 5 -39.2028 6 -39.2028 7 -39.5789 8 -39.5789 9 -38.3122 10 -38.3122 11 -38.3122 12 -38.3122 13 -39.7855 14 -39.7855 15 -39.7855 16 -39.7855 17 -98.0313 18 -98.0313 19 -98.0313 20 -98.0313 21 -98.9817 22 -98.9817 23 -98.9817 24 -98.9817 25 -98.9350 26 -98.9350 27 -98.9350 28 -98.9350 29 -97.7810 30 -97.7810 31 -97.7810 32 -97.7810 33 -95.3793 34 -95.3793 35 -95.3793 36 -95.3793 37 -96.5735 38 -96.5735 39 -97.2724 40 -97.2724 41 -97.9530 42 -97.9530 43 -97.9878 44 -97.9878 45 -96.6007 46 -96.6007 47 -96.6007 48 -96.6007 49 -77.2558 50 -77.2558 51 -77.2558 52 -77.2558 53 -77.5456 54 -77.5456 55 -77.5456 56 -77.5456 57 -77.3974 58 -77.3974 59 -77.3974 60 -77.3974 61 -77.7818 62 -77.7818 63 -77.7818 64 -77.7818 65 -79.2970 66 -79.2970 67 -77.6666 68 -77.6666 69 -77.6666 70 -77.6666 71 -78.9838 72 -78.9838 73 -78.9838 74 -78.9838 75 -78.4135 76 -78.4135 77 -78.4135 78 -78.4135 79 -78.2121 80 -78.2121 81 -78.2121 82 -78.2121 83 -78.4168 84 -78.4168 85 -78.4168 86 -78.4168 87 -78.6039 88 -78.6039 89 -78.6039 90 -78.6039 91 -78.5470 92 -78.5470 93 -78.5470 94 -78.5470 95 -77.6279 96 -77.6279 97 -77.6279 98 -77.6279 99 -77.5360 100 -77.5360 101 -77.5360 102 -77.5360 103 -78.7249 104 -78.7249 105 -78.7249 106 -78.7249 107 -78.7083 108 -78.7083 109 -78.7083 110 -78.7083 111 -77.2286 112 -77.2286 113 -77.2286 114 -77.2286 115 -80.2153 116 -80.2153 117 -79.1881 118 -79.1881 119 -78.2169 120 -78.2169 121 -78.7878 122 -78.7878 123 -78.6428 124 -78.6428 125 -78.6428 126 -78.6428 127 -79.4189 128 -79.4189 129 -79.4189 130 -79.4189 131 -79.7275 132 -79.7275 133 -79.7275 134 -79.7275 135 -78.4198 136 -78.4198 137 -78.4198 138 -78.4198 139 -78.5815 140 -78.5815 141 -78.5815 142 -78.5815 143 -79.6025 144 -79.6025 145 -79.6025 146 -79.6025 147 -79.2836 148 -79.2836 149 -79.2836 150 -79.2836 151 -78.4243 152 -78.4243 153 -78.4243 154 -78.4243 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8.24916 6.68469 6.69046 0.004177 -0.004078 0.004159 8.24916 9.37091 6.69046 0.004177 0.004078 0.004159 18.18871 14.71249 6.69046 0.004177 -0.004078 0.004159 18.18871 1.34311 6.69046 0.004177 0.004078 0.004159 11.30526 6.67086 7.00697 0.014908 -0.013337 0.003587 11.30526 9.38474 7.00697 0.014908 0.013337 0.003587 1.36571 14.69866 7.00697 0.014908 -0.013337 0.003587 1.36571 1.35694 7.00697 0.014908 0.013337 0.003587 9.66917 1.32923 10.61610 -0.008910 0.010557 -0.005044 9.66917 14.72637 10.61610 -0.008910 -0.010557 -0.005044 19.60872 9.35703 10.61610 -0.008910 0.010557 -0.005044 19.60872 6.69857 10.61610 -0.008910 -0.010557 -0.005044 12.06599 3.01005 10.23750 -0.007576 0.003200 0.051515 12.06599 13.04555 10.23750 -0.007576 -0.003200 0.051515 2.12644 11.03785 10.23750 -0.007576 0.003200 0.051515 2.12644 5.01775 10.23750 -0.007576 -0.003200 0.051515 6.34766 5.37035 7.27643 -0.017922 0.007272 0.004677 6.34766 10.68525 7.27643 -0.017922 -0.007272 0.004677 16.28721 13.39815 7.27643 -0.017922 0.007272 0.004677 16.28721 2.65745 7.27643 -0.017922 -0.007272 0.004677 13.24049 5.32080 6.81915 -0.019925 0.007255 0.001317 13.24049 10.73480 6.81915 -0.019925 -0.007255 0.001317 3.30094 13.34860 6.81915 -0.019925 0.007255 0.001317 3.30094 2.70700 6.81915 -0.019925 -0.007255 0.001317 14.09992 2.75277 11.62479 0.000257 0.008473 0.003056 14.09992 13.30283 11.62479 0.000257 -0.008473 0.003056 4.16037 10.78057 11.62479 0.000257 0.008473 0.003056 4.16037 5.27503 11.62479 0.000257 -0.008473 0.003056 8.53551 -0.00000 4.45564 -0.008180 -0.000000 0.022408 18.47506 8.02780 4.45564 -0.008180 -0.000000 0.022408 11.29624 -0.00000 7.84214 0.023770 -0.000000 0.007976 1.35669 8.02780 7.84214 0.023770 -0.000000 0.007976 19.61451 -0.00000 8.94641 0.038130 -0.000000 0.010961 9.67496 8.02780 8.94641 0.038130 -0.000000 0.010961 19.86886 -0.00000 4.83316 0.003241 -0.000000 0.006169 9.92931 8.02780 4.83316 0.003241 -0.000000 0.006169 5.27935 3.03010 8.86344 -0.015942 -0.001945 0.001955 5.27935 13.02550 8.86344 -0.015942 0.001945 0.001955 15.21890 11.05790 8.86344 -0.015942 -0.001945 0.001955 15.21890 4.99770 8.86344 -0.015942 0.001945 0.001955 14.26685 3.00347 5.19860 0.004717 -0.009493 -0.002634 14.26685 13.05213 5.19860 0.004717 0.009493 -0.002634 4.32730 11.03127 5.19860 0.004717 -0.009493 -0.002634 4.32730 5.02433 5.19860 0.004717 0.009493 -0.002634 6.76180 5.66387 4.10880 -0.022268 0.023614 0.005087 6.76180 10.39173 4.10880 -0.022268 -0.023614 0.005087 16.70135 13.69167 4.10880 -0.022268 0.023614 0.005087 16.70135 2.36393 4.10880 -0.022268 -0.023614 0.005087 10.00402 6.16559 11.76413 0.003115 -0.012598 -0.022215 10.00402 9.89001 11.76413 0.003115 0.012598 -0.022215 0.06447 14.19339 11.76413 0.003115 -0.012598 -0.022215 0.06447 1.86221 11.76413 0.003115 0.012598 -0.022215 9.28165 1.84727 7.54270 -0.007571 0.006691 0.004440 9.28165 14.20833 7.54270 -0.007571 -0.006691 0.004440 19.22120 9.87507 7.54270 -0.007571 0.006691 0.004440 19.22120 6.18053 7.54270 -0.007571 -0.006691 0.004440 10.32679 2.01075 4.92400 0.016437 -0.011524 -0.003320 10.32679 14.04485 4.92400 0.016437 0.011524 -0.003320 0.38724 10.03855 4.92400 0.016437 -0.011524 -0.003320 0.38724 6.01705 4.92400 0.016437 0.011524 -0.003320 5.97726 2.91942 5.88546 -0.009137 0.011133 -0.004123 5.97726 13.13618 5.88546 -0.009137 -0.011133 -0.004123 15.91681 10.94722 5.88546 -0.009137 0.011133 -0.004123 15.91681 5.10838 5.88546 -0.009137 -0.011133 -0.004123 13.51276 2.61333 8.06816 -0.007571 0.016293 0.001605 13.51276 13.44227 8.06816 -0.007571 -0.016293 0.001605 3.57321 10.64113 8.06816 -0.007571 0.016293 0.001605 3.57321 5.41447 8.06816 -0.007571 -0.016293 0.001605 17.38846 -0.00000 10.35223 0.016597 -0.000000 0.021429 7.44891 8.02780 10.35223 0.016597 -0.000000 0.021429 8.69881 -0.00000 13.19439 -0.016566 -0.000000 0.007559 18.63836 8.02780 13.19439 -0.016566 -0.000000 0.007559 9.84741 -0.00000 14.29219 -0.011514 -0.000000 0.008150 19.78696 8.02780 14.29219 -0.011514 -0.000000 0.008150 8.36346 -0.00000 3.49836 -0.004455 -0.000000 -0.009753 18.30301 8.02780 3.49836 -0.004455 -0.000000 -0.009753 11.95779 -0.00000 8.56310 -0.018375 -0.000000 -0.020458 2.01824 8.02780 8.56310 -0.018375 -0.000000 -0.020458 7.62496 -0.00000 4.87562 -0.005039 -0.000000 0.001955 17.56451 8.02780 4.87562 -0.005039 -0.000000 0.001955 11.83401 -0.00000 7.01210 -0.004847 -0.000000 0.030486 1.89446 8.02780 7.01210 -0.004847 -0.000000 0.030486 18.78066 -0.00000 9.49854 -0.007131 -0.000000 0.004256 8.84111 8.02780 9.49854 -0.007131 -0.000000 0.004256 0.77633 -0.00000 4.21272 -0.006544 -0.000000 -0.005079 10.71588 8.02780 4.21272 -0.006544 -0.000000 -0.005079 0.48722 -0.00000 9.56275 -0.002180 -0.000000 -0.022813 10.42677 8.02780 9.56275 -0.002180 -0.000000 -0.022813 19.06996 -0.00000 4.28641 0.005313 -0.000000 -0.003729 9.13041 8.02780 4.28641 0.005313 -0.000000 -0.003729 4.54307 2.71666 9.46364 0.005998 0.005652 -0.008087 4.54307 13.33894 9.46364 0.005998 -0.005652 -0.008087 14.48262 10.74446 9.46364 0.005998 0.005652 -0.008087 14.48262 5.31114 9.46364 0.005998 -0.005652 -0.008087 15.12444 2.77823 4.74380 -0.003875 -0.005216 0.004725 15.12444 13.27737 4.74380 -0.003875 0.005216 0.004725 5.18489 10.80603 4.74380 -0.003875 -0.005216 0.004725 5.18489 5.24957 4.74380 -0.003875 0.005216 0.004725 6.16188 2.67120 9.17955 0.005812 -0.006328 0.002626 6.16188 13.38440 9.17955 0.005812 0.006328 0.002626 16.10143 10.69900 9.17955 0.005812 -0.006328 0.002626 16.10143 5.35660 9.17955 0.005812 0.006328 0.002626 13.72964 2.18154 5.19685 -0.015535 -0.013887 0.005054 13.72964 13.87406 5.19685 -0.015535 0.013887 0.005054 3.79009 10.20934 5.19685 -0.015535 -0.013887 0.005054 3.79009 5.84626 5.19685 -0.015535 0.013887 0.005054 7.43461 5.20236 4.67145 0.007216 0.001824 0.014265 7.43461 10.85324 4.67145 0.007216 -0.001824 0.014265 17.37416 13.23016 4.67145 0.007216 0.001824 0.014265 17.37416 2.82544 4.67145 0.007216 -0.001824 0.014265 9.11038 6.16532 12.28706 -0.003910 0.005423 0.006840 9.11038 9.89028 12.28706 -0.003910 -0.005423 0.006840 19.04993 14.19312 12.28706 -0.003910 0.005423 0.006840 19.04993 1.86248 12.28706 -0.003910 -0.005423 0.006840 7.01215 5.48291 3.18850 -0.012438 0.018504 -0.011982 7.01215 10.57269 3.18850 -0.012438 -0.018504 -0.011982 16.95170 13.51071 3.18850 -0.012438 0.018504 -0.011982 16.95170 2.54489 3.18850 -0.012438 -0.018504 -0.011982 10.62882 6.72161 12.25625 0.010674 0.011660 -0.000318 10.62882 9.33399 12.25625 0.010674 -0.011660 -0.000318 0.68927 14.74941 12.25625 0.010674 0.011660 -0.000318 0.68927 1.30619 12.25625 0.010674 -0.011660 -0.000318 8.66186 2.00088 8.33216 0.007165 -0.008720 -0.003080 8.66186 14.05472 8.33216 0.007165 0.008720 -0.003080 18.60141 10.02868 8.33216 0.007165 -0.008720 -0.003080 18.60141 6.02692 8.33216 0.007165 0.008720 -0.003080 11.18943 1.53405 4.86596 -0.009794 0.006816 0.002036 11.18943 14.52155 4.86596 -0.009794 -0.006816 0.002036 1.24988 9.56185 4.86596 -0.009794 0.006816 0.002036 1.24988 6.49375 4.86596 -0.009794 -0.006816 0.002036 9.96521 1.18982 7.82947 0.003584 -0.003881 0.009426 9.96521 14.86578 7.82947 0.003584 0.003881 0.009426 0.02566 9.21762 7.82947 0.003584 -0.003881 0.009426 0.02566 6.83798 7.82947 0.003584 0.003881 0.009426 9.63877 1.29693 4.84099 -0.001346 0.008482 -0.001685 9.63877 14.75867 4.84099 -0.001346 -0.008482 -0.001685 19.57832 9.32473 4.84099 -0.001346 0.008482 -0.001685 19.57832 6.73087 4.84099 -0.001346 -0.008482 -0.001685 5.99838 1.93119 5.91917 -0.007727 -0.006476 -0.003121 5.99838 14.12441 5.91917 -0.007727 0.006476 -0.003121 15.93793 9.95899 5.91917 -0.007727 -0.006476 -0.003121 15.93793 6.09661 5.91917 -0.007727 0.006476 -0.003121 13.94288 1.78279 8.39802 -0.000595 -0.005779 0.002370 13.94288 14.27281 8.39802 -0.000595 0.005779 0.002370 4.00333 9.81059 8.39802 -0.000595 -0.005779 0.002370 4.00333 6.24501 8.39802 -0.000595 0.005779 0.002370 6.90918 3.26095 5.93968 0.007108 0.013662 0.002491 6.90918 12.79465 5.93968 0.007108 -0.013662 0.002491 16.84873 11.28875 5.93968 0.007108 0.013662 0.002491 16.84873 4.76685 5.93968 0.007108 -0.013662 0.002491 12.90956 2.86969 8.83752 0.008749 -0.010925 -0.008322 12.90956 13.18591 8.83752 0.008749 0.010925 -0.008322 2.97001 10.89749 8.83752 0.008749 -0.010925 -0.008322 2.97001 5.15811 8.83752 0.008749 0.010925 -0.008322 16.44830 -0.00000 10.04986 0.006559 -0.000000 0.006414 6.50875 8.02780 10.04986 0.006559 -0.000000 0.006414 17.41849 -0.00000 11.34124 -0.000625 -0.000000 -0.007637 7.47894 8.02780 11.34124 -0.000625 -0.000000 -0.007637 19.72914 -0.00000 6.92065 0.027397 -0.000000 -0.008418 9.78959 8.02780 6.92065 0.027397 -0.000000 -0.008418 10.76488 -0.00000 11.65299 0.005511 -0.000000 0.004201 0.82533 8.02780 11.65299 0.005511 -0.000000 0.004201 14.70989 3.96329 7.16665 -0.008244 -0.011634 -0.000725 14.70989 12.09231 7.16665 -0.008244 0.011634 -0.000725 4.77034 11.99109 7.16665 -0.008244 -0.011634 -0.000725 4.77034 4.06451 7.16665 -0.008244 0.011634 -0.000725 9.98601 3.33717 6.45027 0.003984 -0.001714 -0.001587 9.98601 12.71843 6.45027 0.003984 0.001714 -0.001587 0.04646 11.36497 6.45027 0.003984 -0.001714 -0.001587 0.04646 4.69063 6.45027 0.003984 0.001714 -0.001587 10.83251 4.51345 10.99648 0.013643 -0.016572 -0.011462 10.83251 11.54215 10.99648 0.013643 0.016572 -0.011462 0.89296 12.54125 10.99648 0.013643 -0.016572 -0.011462 0.89296 3.51435 10.99648 0.013643 0.016572 -0.011462 ----------------------------------------------------------------------------------- total drift: 0.027589 0.000000 0.074851 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1360.9962104161 eV energy without entropy= -1360.9962104161 energy(sigma->0) = -1360.99621042 d Force = 0.1093935E-02[ 0.250E-03, 0.194E-02] d Energy = 0.1106939E-02-0.130E-04 d Force =-0.1708032E+02[-0.171E+02,-0.171E+02] d Ewald =-0.1708033E+02 0.137E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5823929E-03 (-0.2742256E-01) number of electron 1119.9999983 magnetization augmentation part 69.8576069 magnetization free energy = -0.134286799870E+04 energy without entropy= -0.134286799870E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5471734E-03 (-0.6438158E-03) number of electron 1119.9999983 magnetization augmentation part 69.8562064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0817 1.0817 free energy = -0.134286854588E+04 energy without entropy= -0.134286854588E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5198458E-04 (-0.1973403E-04) number of electron 1119.9999983 magnetization augmentation part 69.8567348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 1.0320 1.9463 free energy = -0.134286849389E+04 energy without entropy= -0.134286849389E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.7779323E-05 (-0.1036822E-04) number of electron 1119.9999983 magnetization augmentation part 69.8570721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 2.1999 0.9536 0.9536 free energy = -0.134286848611E+04 energy without entropy= -0.134286848611E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1506414E-06 (-0.1471921E-05) number of electron 1119.9999983 magnetization augmentation part 69.8570721 magnetization free energy = -0.134286848596E+04 energy without entropy= -0.134286848596E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5174 2 -38.5174 3 -39.6127 4 -39.6127 5 -39.2025 6 -39.2025 7 -39.5784 8 -39.5784 9 -38.3121 10 -38.3121 11 -38.3121 12 -38.3121 13 -39.7864 14 -39.7864 15 -39.7864 16 -39.7864 17 -98.0310 18 -98.0310 19 -98.0310 20 -98.0310 21 -98.9838 22 -98.9838 23 -98.9838 24 -98.9838 25 -98.9336 26 -98.9336 27 -98.9336 28 -98.9336 29 -97.7765 30 -97.7765 31 -97.7765 32 -97.7765 33 -95.3803 34 -95.3803 35 -95.3803 36 -95.3803 37 -96.5758 38 -96.5758 39 -97.2717 40 -97.2717 41 -97.9534 42 -97.9534 43 -97.9870 44 -97.9870 45 -96.5989 46 -96.5989 47 -96.5989 48 -96.5989 49 -77.2492 50 -77.2492 51 -77.2492 52 -77.2492 53 -77.5433 54 -77.5433 55 -77.5433 56 -77.5433 57 -77.3974 58 -77.3974 59 -77.3974 60 -77.3974 61 -77.7807 62 -77.7807 63 -77.7807 64 -77.7807 65 -79.2969 66 -79.2969 67 -77.6654 68 -77.6654 69 -77.6654 70 -77.6654 71 -78.9888 72 -78.9888 73 -78.9888 74 -78.9888 75 -78.4086 76 -78.4086 77 -78.4086 78 -78.4086 79 -78.2080 80 -78.2080 81 -78.2080 82 -78.2080 83 -78.4176 84 -78.4176 85 -78.4176 86 -78.4176 87 -78.6080 88 -78.6080 89 -78.6080 90 -78.6080 91 -78.5463 92 -78.5463 93 -78.5463 94 -78.5463 95 -77.6289 96 -77.6289 97 -77.6289 98 -77.6289 99 -77.5337 100 -77.5337 101 -77.5337 102 -77.5337 103 -78.7258 104 -78.7258 105 -78.7258 106 -78.7258 107 -78.7091 108 -78.7091 109 -78.7091 110 -78.7091 111 -77.2260 112 -77.2260 113 -77.2260 114 -77.2260 115 -80.2140 116 -80.2140 117 -79.1874 118 -79.1874 119 -78.2173 120 -78.2173 121 -78.7907 122 -78.7907 123 -78.6427 124 -78.6427 125 -78.6427 126 -78.6427 127 -79.4174 128 -79.4174 129 -79.4174 130 -79.4174 131 -79.7307 132 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0.002 0.001 -0.001 0.008 0.000 -0.009 -0.008 0.000 0.008 0.007 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2129720 Edisp (eV): -18.12905 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 848.63649 848.63649 848.63649 Ewald 281874.69093277181.01186************ -0.00000 0.00000 -761.82675 Hartree298636.35845296250.33791************ 0.00000 -0.00000 -441.33253 E(xc) -5006.28700 -5020.71678 -5019.32335 0.00000 0.00000 -2.94872 Local ************************566541.87373 0.00000 0.00000 1129.77877 n-local -1342.18369 -1356.32944 -1384.20779 0.00000 -0.00000 -3.50765 augment 298.79266 336.37435 323.67272 -0.00000 0.00000 3.69668 Kinetic 20092.61510 20734.14676 20600.51598 -0.00000 0.00000 77.46512 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.12876 -21.59450 -16.82021 0.00000 0.00000 -0.30001 ------------------------------------------------------------------------------------- Total -12.99780 7.73725 -6.91479 0.00000 0.00000 1.02490 in kB -2.55869 1.52312 -1.36121 0.00000 0.00000 0.20176 external pressure = -0.80 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.007264 0.025775 12.06610 13.04625 10.23792 -0.012216 -0.007264 0.025775 2.12655 11.03715 10.23792 -0.012216 0.007264 0.025775 2.12655 5.01845 10.23792 -0.012216 -0.007264 0.025775 6.34741 5.37097 7.27594 -0.010402 0.007089 0.004729 6.34741 10.68463 7.27594 -0.010402 -0.007089 0.004729 16.28696 13.39877 7.27594 -0.010402 0.007089 0.004729 16.28696 2.65683 7.27594 -0.010402 -0.007089 0.004729 13.24036 5.32042 6.81909 -0.003783 0.006667 0.000241 13.24036 10.73518 6.81909 -0.003783 -0.006667 0.000241 3.30081 13.34822 6.81909 -0.003783 0.006667 0.000241 3.30081 2.70738 6.81909 -0.003783 -0.006667 0.000241 14.09956 2.75341 11.62500 0.029579 0.008081 0.000827 14.09956 13.30219 11.62500 0.029579 -0.008081 0.000827 4.16001 10.78121 11.62500 0.029579 0.008081 0.000827 4.16001 5.27439 11.62500 0.029579 -0.008081 0.000827 8.53507 -0.00000 4.45633 -0.007354 -0.000000 0.003822 18.47462 8.02780 4.45633 -0.007354 -0.000000 0.003822 11.29649 -0.00000 7.84257 0.009089 -0.000000 -0.002885 1.35694 8.02780 7.84257 0.009089 -0.000000 -0.002885 19.61550 -0.00000 8.94615 0.002023 -0.000000 -0.003051 9.67595 8.02780 8.94615 0.002023 -0.000000 -0.003051 19.86904 -0.00000 4.83306 0.001844 -0.000000 0.004644 9.92949 8.02780 4.83306 0.001844 -0.000000 0.004644 5.27923 3.02983 8.86328 -0.006027 0.000266 -0.000237 5.27923 13.02577 8.86328 -0.006027 -0.000266 -0.000237 15.21878 11.05763 8.86328 -0.006027 0.000266 -0.000237 15.21878 4.99797 8.86328 -0.006027 -0.000266 -0.000237 14.26684 3.00294 5.19883 -0.004625 -0.013897 -0.001098 14.26684 13.05266 5.19883 -0.004625 0.013897 -0.001098 4.32729 11.03074 5.19883 -0.004625 -0.013897 -0.001098 4.32729 5.02486 5.19883 -0.004625 0.013897 -0.001098 6.76098 5.66440 4.10915 -0.010980 0.018930 0.004487 6.76098 10.39120 4.10915 -0.010980 -0.018930 0.004487 16.70053 13.69220 4.10915 -0.010980 0.018930 0.004487 16.70053 2.36340 4.10915 -0.010980 -0.018930 0.004487 10.00436 6.16517 11.76390 0.001070 0.000706 -0.005791 10.00436 9.89043 11.76390 0.001070 -0.000706 -0.005791 0.06481 14.19297 11.76390 0.001070 0.000706 -0.005791 0.06481 1.86263 11.76390 0.001070 -0.000706 -0.005791 9.28190 1.84751 7.54304 -0.001453 -0.001134 0.001758 9.28190 14.20809 7.54304 -0.001453 0.001134 0.001758 19.22145 9.87531 7.54304 -0.001453 -0.001134 0.001758 19.22145 6.18029 7.54304 -0.001453 0.001134 0.001758 10.32723 2.01082 4.92409 0.002719 -0.010104 -0.003654 10.32723 14.04478 4.92409 0.002719 0.010104 -0.003654 0.38768 10.03862 4.92409 0.002719 -0.010104 -0.003654 0.38768 6.01698 4.92409 0.002719 0.010104 -0.003654 5.97696 2.91984 5.88507 -0.002189 0.009453 -0.002284 5.97696 13.13576 5.88507 -0.002189 -0.009453 -0.002284 15.91651 10.94764 5.88507 -0.002189 0.009453 -0.002284 15.91651 5.10796 5.88507 -0.002189 -0.009453 -0.002284 13.51210 2.61319 8.06788 0.001897 0.009184 0.003771 13.51210 13.44241 8.06788 0.001897 -0.009184 0.003771 3.57255 10.64099 8.06788 0.001897 0.009184 0.003771 3.57255 5.41461 8.06788 0.001897 -0.009184 0.003771 17.38907 -0.00000 10.35301 0.010071 -0.000000 0.004827 7.44952 8.02780 10.35301 0.010071 -0.000000 0.004827 8.69855 -0.00000 13.19415 -0.005658 -0.000000 0.009911 18.63810 8.02780 13.19415 -0.005658 -0.000000 0.009911 9.84738 -0.00000 14.29227 -0.013729 -0.000000 0.000637 19.78693 8.02780 14.29227 -0.013729 -0.000000 0.000637 8.36329 -0.00000 3.49867 -0.001440 -0.000000 0.005309 18.30284 8.02780 3.49867 -0.001440 -0.000000 0.005309 11.95765 -0.00000 8.56344 -0.007655 -0.000000 -0.009912 2.01810 8.02780 8.56344 -0.007655 -0.000000 -0.009912 7.62424 -0.00000 4.87566 -0.006466 -0.000000 0.004549 17.56379 8.02780 4.87566 -0.006466 -0.000000 0.004549 11.83413 -0.00000 7.01253 -0.003096 -0.000000 0.029444 1.89458 8.02780 7.01253 -0.003096 -0.000000 0.029444 18.78122 -0.00000 9.49802 0.002067 -0.000000 0.001958 8.84167 8.02780 9.49802 0.002067 -0.000000 0.001958 0.77645 -0.00000 4.21242 -0.007807 -0.000000 -0.004039 10.71600 8.02780 4.21242 -0.007807 -0.000000 -0.004039 0.48760 -0.00000 9.56223 0.021200 -0.000000 -0.003310 10.42715 8.02780 9.56223 0.021200 -0.000000 -0.003310 19.06996 -0.00000 4.28649 0.007401 -0.000000 -0.003193 9.13041 8.02780 4.28649 0.007401 -0.000000 -0.003193 4.54311 2.71683 9.46362 0.000694 0.003373 -0.004701 4.54311 13.33877 9.46362 0.000694 -0.003373 -0.004701 14.48266 10.74463 9.46362 0.000694 0.003373 -0.004701 14.48266 5.31097 9.46362 0.000694 -0.003373 -0.004701 15.12416 2.77748 4.74392 0.000256 -0.004882 0.003153 15.12416 13.27812 4.74392 0.000256 0.004882 0.003153 5.18461 10.80528 4.74392 0.000256 -0.004882 0.003153 5.18461 5.25032 4.74392 0.000256 0.004882 0.003153 6.16181 2.67091 9.17967 0.002736 -0.004324 0.000635 6.16181 13.38469 9.17967 0.002736 0.004324 0.000635 16.10136 10.69871 9.17967 0.002736 -0.004324 0.000635 16.10136 5.35689 9.17967 0.002736 0.004324 0.000635 13.72931 2.18104 5.19686 -0.012551 -0.008625 0.005902 13.72931 13.87456 5.19686 -0.012551 0.008625 0.005902 3.78976 10.20884 5.19686 -0.012551 -0.008625 0.005902 3.78976 5.84676 5.19686 -0.012551 0.008625 0.005902 7.43450 5.20308 4.67144 -0.000222 0.005257 0.009343 7.43450 10.85252 4.67144 -0.000222 -0.005257 0.009343 17.37405 13.23088 4.67144 -0.000222 0.005257 0.009343 17.37405 2.82472 4.67144 -0.000222 -0.005257 0.009343 9.11022 6.16554 12.28698 0.006816 0.003972 0.000547 9.11022 9.89006 12.28698 0.006816 -0.003972 0.000547 19.04977 14.19334 12.28698 0.006816 0.003972 0.000547 19.04977 1.86226 12.28698 0.006816 -0.003972 0.000547 7.01136 5.48402 3.18862 -0.014159 0.019646 -0.007226 7.01136 10.57158 3.18862 -0.014159 -0.019646 -0.007226 16.95091 13.51182 3.18862 -0.014159 0.019646 -0.007226 16.95091 2.54378 3.18862 -0.014159 -0.019646 -0.007226 10.62916 6.72202 12.25579 0.000194 -0.000065 -0.010164 10.62916 9.33358 12.25579 0.000194 0.000065 -0.010164 0.68961 14.74982 12.25579 0.000194 -0.000065 -0.010164 0.68961 1.30578 12.25579 0.000194 0.000065 -0.010164 8.66166 2.00077 8.33209 0.006612 -0.008721 0.000433 8.66166 14.05483 8.33209 0.006612 0.008721 0.000433 18.60121 10.02857 8.33209 0.006612 -0.008721 0.000433 18.60121 6.02703 8.33209 0.006612 0.008721 0.000433 11.18946 1.53386 4.86586 -0.001154 0.002668 0.002290 11.18946 14.52174 4.86586 -0.001154 -0.002668 0.002290 1.24991 9.56166 4.86586 -0.001154 0.002668 0.002290 1.24991 6.49394 4.86586 -0.001154 -0.002668 0.002290 9.96537 1.18957 7.82961 -0.001803 0.002402 0.008060 9.96537 14.86603 7.82961 -0.001803 -0.002402 0.008060 0.02582 9.21737 7.82961 -0.001803 0.002402 0.008060 0.02582 6.83823 7.82961 -0.001803 -0.002402 0.008060 9.63881 1.29732 4.84064 0.001414 0.010681 0.000181 9.63881 14.75828 4.84064 0.001414 -0.010681 0.000181 19.57836 9.32512 4.84064 0.001414 0.010681 0.000181 19.57836 6.73048 4.84064 0.001414 -0.010681 0.000181 5.99825 1.93156 5.91895 -0.008835 -0.004260 -0.003040 5.99825 14.12404 5.91895 -0.008835 0.004260 -0.003040 15.93780 9.95936 5.91895 -0.008835 -0.004260 -0.003040 15.93780 6.09624 5.91895 -0.008835 0.004260 -0.003040 13.94302 1.78299 8.39810 -0.004460 -0.001879 -0.000983 13.94302 14.27261 8.39810 -0.004460 0.001879 -0.000983 4.00347 9.81079 8.39810 -0.004460 -0.001879 -0.000983 4.00347 6.24481 8.39810 -0.004460 0.001879 -0.000983 6.90901 3.26125 5.94004 0.001234 0.011743 0.000736 6.90901 12.79435 5.94004 0.001234 -0.011743 0.000736 16.84856 11.28905 5.94004 0.001234 0.011743 0.000736 16.84856 4.76655 5.94004 0.001234 -0.011743 0.000736 12.90973 2.86966 8.83771 0.003885 -0.009908 -0.006520 12.90973 13.18594 8.83771 0.003885 0.009908 -0.006520 2.97018 10.89746 8.83771 0.003885 -0.009908 -0.006520 2.97018 5.15814 8.83771 0.003885 0.009908 -0.006520 16.44896 -0.00000 10.05006 0.011959 -0.000000 0.008682 6.50941 8.02780 10.05006 0.011959 -0.000000 0.008682 17.41855 -0.00000 11.34181 0.000618 -0.000000 0.001531 7.47900 8.02780 11.34181 0.000618 -0.000000 0.001531 19.72918 -0.00000 6.92035 0.035675 -0.000000 -0.005130 9.78963 8.02780 6.92035 0.035675 -0.000000 -0.005130 10.76490 -0.00000 11.65333 0.012370 -0.000000 0.002621 0.82535 8.02780 11.65333 0.012370 -0.000000 0.002621 14.70989 3.96272 7.16674 -0.010106 -0.008766 -0.001968 14.70989 12.09288 7.16674 -0.010106 0.008766 -0.001968 4.77034 11.99052 7.16674 -0.010106 -0.008766 -0.001968 4.77034 4.06508 7.16674 -0.010106 0.008766 -0.001968 9.98603 3.33718 6.45057 0.007075 -0.002245 -0.000196 9.98603 12.71842 6.45057 0.007075 0.002245 -0.000196 0.04648 11.36498 6.45057 0.007075 -0.002245 -0.000196 0.04648 4.69062 6.45057 0.007075 0.002245 -0.000196 10.83219 4.51333 10.99554 0.017680 -0.018901 -0.008754 10.83219 11.54227 10.99554 0.017680 0.018901 -0.008754 0.89264 12.54113 10.99554 0.017680 -0.018901 -0.008754 0.89264 3.51447 10.99554 0.017680 0.018901 -0.008754 ----------------------------------------------------------------------------------- total drift: 0.031080 0.000000 0.075405 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1360.9975350610 eV energy without entropy= -1360.9975350610 energy(sigma->0) = -1360.99753506 d Force = 0.1339803E-02[ 0.943E-03, 0.174E-02] d Energy = 0.1324645E-02 0.152E-04 d Force =-0.1280474E+02[-0.128E+02,-0.128E+02] d Ewald =-0.1280474E+02 0.327E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001325 1 .order -0.001340 -0.001737 -0.000943 (g-gl).g = 0.526E-02 g.g = 0.587E-02 gl.gl = 0.640E-02 g(Force) = 0.587E-02 g(Stress)= 0.000E+00 ortho = 0.573E-03 gamma = 0.82192 trial = 0.27407 opt step = 0.59936 (harmonic = 0.59936) maximal distance =0.00242557 next E = -1360.998110 (d E = -0.00190) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4140000E-03 (-0.3866905E-01) number of electron 1119.9999983 magnetization augmentation part 69.8591834 magnetization free energy = -0.134286807211E+04 energy without entropy= -0.134286807211E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7697048E-03 (-0.9087904E-03) number of electron 1119.9999983 magnetization augmentation part 69.8575032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0919 1.0919 free energy = -0.134286884182E+04 energy without entropy= -0.134286884182E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7613123E-04 (-0.2819221E-04) number of electron 1119.9999983 magnetization augmentation part 69.8581193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 1.0316 1.9396 free energy = -0.134286876569E+04 energy without entropy= -0.134286876569E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1475574E-04 (-0.1468006E-04) number of electron 1119.9999983 magnetization augmentation part 69.8585011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 2.2044 0.9611 0.9611 free energy = -0.134286875093E+04 energy without entropy= -0.134286875093E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9854411E-06 (-0.2520704E-05) number of electron 1119.9999983 magnetization augmentation part 69.8585011 magnetization free energy = -0.134286874995E+04 energy without entropy= -0.134286874995E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5167 2 -38.5167 3 -39.6128 4 -39.6128 5 -39.2021 6 -39.2021 7 -39.5769 8 -39.5769 9 -38.3107 10 -38.3107 11 -38.3107 12 -38.3107 13 -39.7882 14 -39.7882 15 -39.7882 16 -39.7882 17 -98.0300 18 -98.0300 19 -98.0300 20 -98.0300 21 -98.9858 22 -98.9858 23 -98.9858 24 -98.9858 25 -98.9323 26 -98.9323 27 -98.9323 28 -98.9323 29 -97.7710 30 -97.7710 31 -97.7710 32 -97.7710 33 -95.3804 34 -95.3804 35 -95.3804 36 -95.3804 37 -96.5791 38 -96.5791 39 -97.2709 40 -97.2709 41 -97.9544 42 -97.9544 43 -97.9870 44 -97.9870 45 -96.5962 46 -96.5962 47 -96.5962 48 -96.5962 49 -77.2411 50 -77.2411 51 -77.2411 52 -77.2411 53 -77.5404 54 -77.5404 55 -77.5404 56 -77.5404 57 -77.3969 58 -77.3969 59 -77.3969 60 -77.3969 61 -77.7790 62 -77.7790 63 -77.7790 64 -77.7790 65 -79.2966 66 -79.2966 67 -77.6635 68 -77.6635 69 -77.6635 70 -77.6635 71 -78.9947 72 -78.9947 73 -78.9947 74 -78.9947 75 -78.4032 76 -78.4032 77 -78.4032 78 -78.4032 79 -78.2030 80 -78.2030 81 -78.2030 82 -78.2030 83 -78.4191 84 -78.4191 85 -78.4191 86 -78.4191 87 -78.6125 88 -78.6125 89 -78.6125 90 -78.6125 91 -78.5457 92 -78.5457 93 -78.5457 94 -78.5457 95 -77.6294 96 -77.6294 97 -77.6294 98 -77.6294 99 -77.5306 100 -77.5306 101 -77.5306 102 -77.5306 103 -78.7267 104 -78.7267 105 -78.7267 106 -78.7267 107 -78.7103 108 -78.7103 109 -78.7103 110 -78.7103 111 -77.2231 112 -77.2231 113 -77.2231 114 -77.2231 115 -80.2135 116 -80.2135 117 -79.1871 118 -79.1871 119 -78.2169 120 -78.2169 121 -78.7945 122 -78.7945 123 -78.6422 124 -78.6422 125 -78.6422 126 -78.6422 127 -79.4163 128 -79.4163 129 -79.4163 130 -79.4163 131 -79.7348 132 -79.7348 133 -79.7348 134 -79.7348 135 -78.4106 136 -78.4106 137 -78.4106 138 -78.4106 139 -78.5790 140 -78.5790 141 -78.5790 142 -78.5790 143 -79.6029 144 -79.6029 145 -79.6029 146 -79.6029 147 -79.2847 148 -79.2847 149 -79.2847 150 -79.2847 151 -78.4234 152 -78.4234 153 -78.4234 154 -78.4234 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0.002619 0.001633 0.04651 11.36500 6.45093 0.010591 -0.002619 0.001633 0.04651 4.69060 6.45093 0.010591 0.002619 0.001633 10.83181 4.51318 10.99442 0.022164 -0.021094 -0.005351 10.83181 11.54242 10.99442 0.022164 0.021094 -0.005351 0.89226 12.54098 10.99442 0.022164 -0.021094 -0.005351 0.89226 3.51462 10.99442 0.022164 0.021094 -0.005351 ----------------------------------------------------------------------------------- total drift: 0.032462 -0.000000 0.070784 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1360.9980958794 eV energy without entropy= -1360.9980958794 energy(sigma->0) = -1360.99809588 d Force = 0.5727727E-03[ 0.267E-04, 0.112E-02] d Energy = 0.5608184E-03 0.120E-04 d Force =-0.1519636E+02[-0.152E+02,-0.152E+02] d Ewald =-0.1519636E+02-0.197E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4951943E-03 (-0.2693307E-01) number of electron 1119.9999984 magnetization augmentation part 69.8589965 magnetization free energy = -0.134286924613E+04 energy without entropy= -0.134286924613E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5536992E-03 (-0.6374730E-03) number of electron 1119.9999984 magnetization augmentation part 69.8588742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0144 1.0144 free energy = -0.134286979982E+04 energy without entropy= -0.134286979982E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3044128E-04 (-0.1790625E-04) number of electron 1119.9999984 magnetization augmentation part 69.8585072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 1.0509 1.7021 free energy = -0.134286976938E+04 energy without entropy= -0.134286976938E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7927127E-05 (-0.9292674E-05) number of electron 1119.9999984 magnetization augmentation part 69.8585072 magnetization free energy = -0.134286976146E+04 energy without entropy= -0.134286976146E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5158 2 -38.5158 3 -39.6111 4 -39.6111 5 -39.2013 6 -39.2013 7 -39.5764 8 -39.5764 9 -38.3100 10 -38.3100 11 -38.3100 12 -38.3100 13 -39.7886 14 -39.7886 15 -39.7886 16 -39.7886 17 -98.0297 18 -98.0297 19 -98.0297 20 -98.0297 21 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11.34318 0.003564 -0.000000 0.008217 7.47915 8.02780 11.34318 0.003564 -0.000000 0.008217 19.72982 -0.00000 6.91970 0.044787 -0.000000 0.000388 9.79027 8.02780 6.91970 0.044787 -0.000000 0.000388 10.76518 -0.00000 11.65407 0.019940 -0.000000 -0.002396 0.82563 8.02780 11.65407 0.019940 -0.000000 -0.002396 14.70974 3.96143 7.16690 -0.011023 -0.002201 -0.004672 14.70974 12.09417 7.16690 -0.011023 0.002201 -0.004672 4.77019 11.98923 7.16690 -0.011023 -0.002201 -0.004672 4.77019 4.06637 7.16690 -0.011023 0.002201 -0.004672 9.98620 3.33718 6.45124 0.009731 -0.004722 -0.001322 9.98620 12.71842 6.45124 0.009731 0.004722 -0.001322 0.04665 11.36498 6.45124 0.009731 -0.004722 -0.001322 0.04665 4.69062 6.45124 0.009731 0.004722 -0.001322 10.83176 4.51282 10.99346 0.019178 -0.016011 -0.003041 10.83176 11.54278 10.99346 0.019178 0.016011 -0.003041 0.89221 12.54062 10.99346 0.019178 -0.016011 -0.003041 0.89221 3.51498 10.99346 0.019178 0.016011 -0.003041 ----------------------------------------------------------------------------------- total drift: 0.008836 0.000000 0.094315 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1360.9992346877 eV energy without entropy= -1360.9992346877 energy(sigma->0) = -1360.99923469 d Force = 0.1096394E-02[ 0.789E-03, 0.140E-02] d Energy = 0.1138808E-02-0.424E-04 d Force =-0.1180720E+02[-0.118E+02,-0.118E+02] d Ewald =-0.1180720E+02 0.443E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001139 1 .order -0.001096 -0.001403 -0.000789 (g-gl).g = 0.620E-02 g.g = 0.556E-02 gl.gl = 0.587E-02 g(Force) = 0.556E-02 g(Stress)= 0.000E+00 ortho = 0.821E-04 gamma = 1.05759 trial = 0.24876 opt step = 0.43427 (harmonic = 0.56846) maximal distance =0.00229636 next E = -1360.999547 (d E = -0.00145) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1439041E-03 (-0.1504022E-01) number of electron 1119.9999984 magnetization augmentation part 69.8589813 magnetization free energy = -0.134286991329E+04 energy without entropy= -0.134286991329E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3032497E-03 (-0.3584512E-03) number of electron 1119.9999984 magnetization augmentation part 69.8589518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0276 1.0276 free energy = -0.134287021654E+04 energy without entropy= -0.134287021654E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1751834E-04 (-0.1027329E-04) number of electron 1119.9999984 magnetization augmentation part 69.8586880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 1.0349 1.7313 free energy = -0.134287019902E+04 energy without entropy= -0.134287019902E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2889370E-05 (-0.5506204E-05) number of electron 1119.9999984 magnetization augmentation part 69.8586880 magnetization free energy = -0.134287019613E+04 energy without entropy= -0.134287019613E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5150 2 -38.5150 3 -39.6091 4 -39.6091 5 -39.2007 6 -39.2007 7 -39.5761 8 -39.5761 9 -38.3094 10 -38.3094 11 -38.3094 12 -38.3094 13 -39.7888 14 -39.7888 15 -39.7888 16 -39.7888 17 -98.0296 18 -98.0296 19 -98.0296 20 -98.0296 21 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11.62556 0.013416 -0.002367 -0.003789 8.53366 -0.00000 4.45790 -0.005783 0.000000 -0.001931 18.47321 8.02780 4.45790 -0.005783 0.000000 -0.001931 11.29705 -0.00000 7.84347 -0.027560 0.000000 0.010224 1.35750 8.02780 7.84347 -0.027560 0.000000 0.010224 19.61748 -0.00000 8.94498 0.001994 0.000000 0.008491 9.67793 8.02780 8.94498 0.001994 0.000000 0.008491 19.86955 -0.00000 4.83283 0.001709 0.000000 0.000544 9.93000 8.02780 4.83283 0.001709 0.000000 0.000544 5.27900 3.02908 8.86275 0.012942 0.003828 -0.002408 5.27900 13.02652 8.86275 0.012942 -0.003828 -0.002408 15.21855 11.05688 8.86275 0.012942 0.003828 -0.002408 15.21855 4.99872 8.86275 0.012942 -0.003828 -0.002408 14.26647 3.00101 5.19950 -0.012766 -0.010665 -0.001951 14.26647 13.05459 5.19950 -0.012766 0.010665 -0.001951 4.32692 11.02881 5.19950 -0.012766 -0.010665 -0.001951 4.32692 5.02679 5.19950 -0.012766 0.010665 -0.001951 6.75868 5.66618 4.11021 0.015142 0.009159 0.001738 6.75868 10.38942 4.11021 0.015142 -0.009159 0.001738 16.69823 13.69398 4.11021 0.015142 0.009159 0.001738 16.69823 2.36162 4.11021 0.015142 -0.009159 0.001738 10.00532 6.16429 11.76350 -0.016924 0.007363 0.005969 10.00532 9.89131 11.76350 -0.016924 -0.007363 0.005969 0.06577 14.19209 11.76350 -0.016924 0.007363 0.005969 0.06577 1.86351 11.76350 -0.016924 -0.007363 0.005969 9.28278 1.84797 7.54399 0.004045 -0.008630 -0.008051 9.28278 14.20763 7.54399 0.004045 0.008630 -0.008051 19.22233 9.87577 7.54399 0.004045 -0.008630 -0.008051 19.22233 6.17983 7.54399 0.004045 0.008630 -0.008051 10.32822 2.01089 4.92424 -0.006507 0.008404 -0.002705 10.32822 14.04471 4.92424 -0.006507 -0.008404 -0.002705 0.38867 10.03869 4.92424 -0.006507 0.008404 -0.002705 0.38867 6.01691 4.92424 -0.006507 -0.008404 -0.002705 5.97620 2.92120 5.88397 0.007999 -0.006112 0.002461 5.97620 13.13440 5.88397 0.007999 0.006112 0.002461 15.91575 10.94900 5.88397 0.007999 -0.006112 0.002461 15.91575 5.10660 5.88397 0.007999 0.006112 0.002461 13.51047 2.61283 8.06721 0.018638 -0.002243 0.008446 13.51047 13.44277 8.06721 0.018638 0.002243 0.008446 3.57092 10.64063 8.06721 0.018638 -0.002243 0.008446 3.57092 5.41497 8.06721 0.018638 0.002243 0.008446 17.39086 -0.00000 10.35493 0.006334 0.000000 -0.008908 7.45131 8.02780 10.35493 0.006334 0.000000 -0.008908 8.69798 -0.00000 13.19375 0.014774 0.000000 0.010882 18.63753 8.02780 13.19375 0.014774 0.000000 0.010882 9.84698 -0.00000 14.29232 -0.016273 0.000000 -0.017313 19.78653 8.02780 14.29232 -0.016273 0.000000 -0.017313 8.36285 -0.00000 3.50003 -0.001487 0.000000 0.005742 18.30240 8.02780 3.50003 -0.001487 0.000000 0.005742 11.95733 -0.00000 8.56446 0.007645 0.000000 0.006771 2.01778 8.02780 8.56446 0.007645 0.000000 0.006771 7.62202 -0.00000 4.87591 -0.000138 0.000000 0.004827 17.56157 8.02780 4.87591 -0.000138 0.000000 0.004827 11.83446 -0.00000 7.01433 0.015418 0.000000 0.000101 1.89491 8.02780 7.01433 0.015418 0.000000 0.000101 18.78310 -0.00000 9.49652 0.005462 0.000000 0.008430 8.84355 8.02780 9.49652 0.005462 0.000000 0.008430 0.77661 -0.00000 4.21149 -0.008285 0.000000 -0.000804 10.71616 8.02780 4.21149 -0.008285 0.000000 -0.000804 0.48975 -0.00000 9.56115 0.012082 0.000000 -0.007919 10.42930 8.02780 9.56115 0.012082 0.000000 -0.007919 19.07018 -0.00000 4.28669 0.007236 0.000000 -0.002689 9.13063 8.02780 4.28669 0.007236 0.000000 -0.002689 4.54312 2.71731 9.46357 -0.007792 -0.000633 0.000175 4.54312 13.33829 9.46357 -0.007792 0.000633 0.000175 14.48267 10.74511 9.46357 -0.007792 -0.000633 0.000175 14.48267 5.31049 9.46357 -0.007792 0.000633 0.000175 15.12347 2.77524 4.74430 0.001734 -0.004085 0.003186 15.12347 13.28036 4.74430 0.001734 0.004085 0.003186 5.18392 10.80304 4.74430 0.001734 -0.004085 0.003186 5.18392 5.25256 4.74430 0.001734 0.004085 0.003186 6.16161 2.67004 9.17999 -0.004320 0.000939 -0.005004 6.16161 13.38556 9.17999 -0.004320 -0.000939 -0.005004 16.10116 10.69784 9.17999 -0.004320 0.000939 -0.005004 16.10116 5.35776 9.17999 -0.004320 -0.000939 -0.005004 13.72818 2.17957 5.19704 -0.011021 -0.008381 0.006704 13.72818 13.87603 5.19704 -0.011021 0.008381 0.006704 3.78863 10.20737 5.19704 -0.011021 -0.008381 0.006704 3.78863 5.84823 5.19704 -0.011021 0.008381 0.006704 7.43402 5.20535 4.67147 -0.016445 0.013217 -0.001879 7.43402 10.85025 4.67147 -0.016445 -0.013217 -0.001879 17.37357 13.23315 4.67147 -0.016445 0.013217 -0.001879 17.37357 2.82245 4.67147 -0.016445 -0.013217 -0.001879 9.11019 6.16623 12.28660 0.026455 0.001105 -0.009660 9.11019 9.88937 12.28660 0.026455 -0.001105 -0.009660 19.04974 14.19403 12.28660 0.026455 0.001105 -0.009660 19.04974 1.86157 12.28660 0.026455 -0.001105 -0.009660 7.00878 5.48764 3.18895 -0.016916 0.021408 0.006112 7.00878 10.56796 3.18895 -0.016916 -0.021408 0.006112 16.94833 13.51544 3.18895 -0.016916 0.021408 0.006112 16.94833 2.54016 3.18895 -0.016916 -0.021408 0.006112 10.62988 6.72290 12.25401 -0.003646 -0.008293 -0.015314 10.62988 9.33270 12.25401 -0.003646 0.008293 -0.015314 0.69033 14.75070 12.25401 -0.003646 -0.008293 -0.015314 0.69033 1.30490 12.25401 -0.003646 0.008293 -0.015314 8.66121 2.00028 8.33200 0.005337 -0.008655 0.008675 8.66121 14.05532 8.33200 0.005337 0.008655 0.008675 18.60076 10.02808 8.33200 0.005337 -0.008655 0.008675 18.60076 6.02752 8.33200 0.005337 0.008655 0.008675 11.18973 1.53327 4.86562 0.010294 -0.004023 0.003121 11.18973 14.52233 4.86562 0.010294 0.004023 0.003121 1.25018 9.56107 4.86562 0.010294 -0.004023 0.003121 1.25018 6.49453 4.86562 0.010294 0.004023 0.003121 9.96565 1.18904 7.83017 -0.005301 0.008257 0.007913 9.96565 14.86656 7.83017 -0.005301 -0.008257 0.007913 0.02610 9.21684 7.83017 -0.005301 0.008257 0.007913 0.02610 6.83876 7.83017 -0.005301 -0.008257 0.007913 9.63901 1.29871 4.83971 -0.004783 0.000198 0.003012 9.63901 14.75689 4.83971 -0.004783 -0.000198 0.003012 19.57856 9.32651 4.83971 -0.004783 0.000198 0.003012 19.57856 6.72909 4.83971 -0.004783 -0.000198 0.003012 5.99767 1.93258 5.91828 -0.010577 0.010550 -0.002900 5.99767 14.12302 5.91828 -0.010577 -0.010550 -0.002900 15.93722 9.96038 5.91828 -0.010577 0.010550 -0.002900 15.93722 6.09522 5.91828 -0.010577 -0.010550 -0.002900 13.94320 1.78362 8.39822 -0.008698 -0.000396 -0.006579 13.94320 14.27198 8.39822 -0.008698 0.000396 -0.006579 4.00365 9.81142 8.39822 -0.008698 -0.000396 -0.006579 4.00365 6.24418 8.39822 -0.008698 0.000396 -0.006579 6.90840 3.26231 5.94103 -0.006293 0.008090 -0.003407 6.90840 12.79329 5.94103 -0.006293 -0.008090 -0.003407 16.84795 11.29011 5.94103 -0.006293 0.008090 -0.003407 16.84795 4.76549 5.94103 -0.006293 -0.008090 -0.003407 12.91018 2.86941 8.83818 -0.008132 -0.006316 -0.001270 12.91018 13.18619 8.83818 -0.008132 0.006316 -0.001270 2.97063 10.89721 8.83818 -0.008132 -0.006316 -0.001270 2.97063 5.15839 8.83818 -0.008132 0.006316 -0.001270 16.45120 -0.00000 10.05087 0.009569 0.000000 0.007642 6.51165 8.02780 10.05087 0.009569 0.000000 0.007642 17.41876 -0.00000 11.34370 0.004600 0.000000 0.005246 7.47921 8.02780 11.34370 0.004600 0.000000 0.005246 19.73025 -0.00000 6.91948 0.043960 0.000000 0.001168 9.79070 8.02780 6.91948 0.043960 0.000000 0.001168 10.76537 -0.00000 11.65433 0.019656 0.000000 -0.004816 0.82582 8.02780 11.65433 0.019656 0.000000 -0.004816 14.70963 3.96097 7.16694 -0.010252 -0.000090 -0.006046 14.70963 12.09463 7.16694 -0.010252 0.000090 -0.006046 4.77008 11.98877 7.16694 -0.010252 -0.000090 -0.006046 4.77008 4.06683 7.16694 -0.010252 0.000090 -0.006046 9.98631 3.33716 6.45147 0.008991 -0.006385 -0.003565 9.98631 12.71844 6.45147 0.008991 0.006385 -0.003565 0.04676 11.36496 6.45147 0.008991 -0.006385 -0.003565 0.04676 4.69064 6.45147 0.008991 0.006385 -0.003565 10.83173 4.51254 10.99274 0.016730 -0.012045 -0.001256 10.83173 11.54306 10.99274 0.016730 0.012045 -0.001256 0.89218 12.54034 10.99274 0.016730 -0.012045 -0.001256 0.89218 3.51526 10.99274 0.016730 0.012045 -0.001256 ----------------------------------------------------------------------------------- total drift: 0.009809 0.000000 0.085465 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1360.9997633043 eV energy without entropy= -1360.9997633043 energy(sigma->0) = -1360.99976330 d Force = 0.4556451E-03[ 0.323E-03, 0.589E-03] d Energy = 0.5286167E-03-0.730E-04 d Force =-0.8802443E+01[-0.880E+01,-0.880E+01] d Ewald =-0.8802443E+01 0.391E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1108991E-02 (-0.6005381E-01) number of electron 1119.9999985 magnetization augmentation part 69.8596791 magnetization free energy = -0.134286909003E+04 energy without entropy= -0.134286909003E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1228103E-02 (-0.1420985E-02) number of electron 1119.9999985 magnetization augmentation part 69.8596766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0161 1.0161 free energy = -0.134287031813E+04 energy without entropy= -0.134287031813E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7651464E-04 (-0.3905487E-04) number of electron 1119.9999985 magnetization augmentation part 69.8590790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 1.0439 1.7226 free energy = -0.134287024162E+04 energy without entropy= -0.134287024162E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1903586E-04 (-0.2181125E-04) number of electron 1119.9999985 magnetization augmentation part 69.8590188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2995 2.0511 0.9238 0.9238 free energy = -0.134287022258E+04 energy without entropy= -0.134287022258E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1440640E-06 (-0.2969394E-05) number of electron 1119.9999985 magnetization augmentation part 69.8590188 magnetization free energy = -0.134287022244E+04 energy without entropy= -0.134287022244E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5138 2 -38.5138 3 -39.6052 4 -39.6052 5 -39.1997 6 -39.1997 7 -39.5759 8 -39.5759 9 -38.3084 10 -38.3084 11 -38.3084 12 -38.3084 13 -39.7890 14 -39.7890 15 -39.7890 16 -39.7890 17 -98.0298 18 -98.0298 19 -98.0298 20 -98.0298 21 -98.9865 22 -98.9865 23 -98.9865 24 -98.9865 25 -98.9339 26 -98.9339 27 -98.9339 28 -98.9339 29 -97.7699 30 -97.7699 31 -97.7699 32 -97.7699 33 -95.3799 34 -95.3799 35 -95.3799 36 -95.3799 37 -96.5832 38 -96.5832 39 -97.2654 40 -97.2654 41 -97.9550 42 -97.9550 43 -97.9837 44 -97.9837 45 -96.5959 46 -96.5959 47 -96.5959 48 -96.5959 49 -77.2454 50 -77.2454 51 -77.2454 52 -77.2454 53 -77.5381 54 -77.5381 55 -77.5381 56 -77.5381 57 -77.3974 58 -77.3974 59 -77.3974 60 -77.3974 61 -77.7770 62 -77.7770 63 -77.7770 64 -77.7770 65 -79.2975 66 -79.2975 67 -77.6682 68 -77.6682 69 -77.6682 70 -77.6682 71 -79.0009 72 -79.0009 73 -79.0009 74 -79.0009 75 -78.4184 76 -78.4184 77 -78.4184 78 -78.4184 79 -78.2149 80 -78.2149 81 -78.2149 82 -78.2149 83 -78.4206 84 -78.4206 85 -78.4206 86 -78.4206 87 -78.6023 88 -78.6023 89 -78.6023 90 -78.6023 91 -78.5394 92 -78.5394 93 -78.5394 94 -78.5394 95 -77.6257 96 -77.6257 97 -77.6257 98 -77.6257 99 -77.5365 100 -77.5365 101 -77.5365 102 -77.5365 103 -78.7197 104 -78.7197 105 -78.7197 106 -78.7197 107 -78.7063 108 -78.7063 109 -78.7063 110 -78.7063 111 -77.2115 112 -77.2115 113 -77.2115 114 -77.2115 115 -80.2045 116 -80.2045 117 -79.1877 118 -79.1877 119 -78.2157 120 -78.2157 121 -78.7975 122 -78.7975 123 -78.6407 124 -78.6407 125 -78.6407 126 -78.6407 127 -79.4097 128 -79.4097 129 -79.4097 130 -79.4097 131 -79.7404 132 -79.7404 133 -79.7404 134 -79.7404 135 -78.4029 136 -78.4029 137 -78.4029 138 -78.4029 139 -78.5786 140 -78.5786 141 -78.5786 142 -78.5786 143 -79.6031 144 -79.6031 145 -79.6031 146 -79.6031 147 -79.2828 148 -79.2828 149 -79.2828 150 -79.2828 151 -78.4273 152 -78.4273 153 -78.4273 154 -78.4273 155 -78.2483 156 -78.2483 157 -42.8283 158 -42.8283 159 -43.3143 160 -43.3143 161 -44.2186 162 -44.2186 163 -42.8895 164 -42.8895 165 -43.1082 166 -43.1082 167 -42.6436 168 -42.6436 169 -41.2719 170 -41.2719 171 -41.7668 172 -41.7668 173 -42.1867 174 -42.1867 175 -43.0110 176 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11.62583 -0.022251 -0.001092 -0.005186 4.16089 10.78427 11.62583 -0.022251 0.001092 -0.005186 4.16089 5.27133 11.62583 -0.022251 -0.001092 -0.005186 8.53291 -0.00000 4.45854 -0.007274 -0.000000 0.012524 18.47246 8.02780 4.45854 -0.007274 -0.000000 0.012524 11.29727 -0.00000 7.84381 -0.043413 -0.000000 0.032836 1.35772 8.02780 7.84381 -0.043413 -0.000000 0.032836 19.61816 -0.00000 8.94425 0.039615 -0.000000 0.028786 9.67861 8.02780 8.94425 0.039615 -0.000000 0.028786 19.86980 -0.00000 4.83273 0.003481 -0.000000 -0.001606 9.93025 8.02780 4.83273 0.003481 -0.000000 -0.001606 5.27892 3.02872 8.86246 0.019107 0.003572 -0.001926 5.27892 13.02688 8.86246 0.019107 -0.003572 -0.001926 15.21847 11.05652 8.86246 0.019107 0.003572 -0.001926 15.21847 4.99908 8.86246 0.019107 -0.003572 -0.001926 14.26616 2.99989 5.19983 -0.009973 -0.004515 -0.003653 14.26616 13.05571 5.19983 -0.009973 0.004515 -0.003653 4.32661 11.02769 5.19983 -0.009973 -0.004515 -0.003653 4.32661 5.02791 5.19983 -0.009973 0.004515 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0.008962 -0.014709 0.003876 15.91541 5.10586 5.88341 0.008962 0.014709 0.003876 13.50975 2.61266 8.06692 0.021337 -0.005004 0.009006 13.50975 13.44294 8.06692 0.021337 0.005004 0.009006 3.57020 10.64046 8.06692 0.021337 -0.005004 0.009006 3.57020 5.41514 8.06692 0.021337 0.005004 0.009006 17.39176 -0.00000 10.35578 0.012567 -0.000000 -0.000997 7.45221 8.02780 10.35578 0.012567 -0.000000 -0.000997 8.69774 -0.00000 13.19365 0.020955 -0.000000 0.009358 18.63729 8.02780 13.19365 0.020955 -0.000000 0.009358 9.84666 -0.00000 14.29228 -0.016359 -0.000000 -0.024956 19.78621 8.02780 14.29228 -0.016359 -0.000000 -0.024956 8.36265 -0.00000 3.50088 -0.004700 -0.000000 -0.008842 18.30220 8.02780 3.50088 -0.004700 -0.000000 -0.008842 11.95721 -0.00000 8.56499 0.009570 -0.000000 0.010001 2.01766 8.02780 8.56499 0.009570 -0.000000 0.010001 7.62085 -0.00000 4.87610 0.006122 -0.000000 0.002855 17.56040 8.02780 4.87610 0.006122 -0.000000 0.002855 11.83461 -0.00000 7.01544 0.029667 -0.000000 -0.024012 1.89506 8.02780 7.01544 0.029667 -0.000000 -0.024012 18.78414 -0.00000 9.49577 -0.001145 -0.000000 0.015921 8.84459 8.02780 9.49577 -0.001145 -0.000000 0.015921 0.77662 -0.00000 4.21101 -0.007648 -0.000000 0.000882 10.71617 8.02780 4.21101 -0.007648 -0.000000 0.000882 0.49118 -0.00000 9.56076 -0.018741 -0.000000 -0.031380 10.43073 8.02780 9.56076 -0.018741 -0.000000 -0.031380 19.07035 -0.00000 4.28677 0.004970 -0.000000 -0.002528 9.13080 8.02780 4.28677 0.004970 -0.000000 -0.002528 4.54308 2.71756 9.46354 -0.009555 -0.001776 0.000709 4.54308 13.33804 9.46354 -0.009555 0.001776 0.000709 14.48263 10.74536 9.46354 -0.009555 -0.001776 0.000709 14.48263 5.31024 9.46354 -0.009555 0.001776 0.000709 15.12316 2.77409 4.74450 -0.000975 -0.003954 0.004817 15.12316 13.28151 4.74450 -0.000975 0.003954 0.004817 5.18361 10.80189 4.74450 -0.000975 -0.003954 0.004817 5.18361 5.25371 4.74450 -0.000975 0.003954 0.004817 6.16150 2.66959 9.18013 -0.007603 0.003230 -0.007760 6.16150 13.38601 9.18013 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0.013027 10.63015 6.72323 12.25296 0.003671 -0.003380 -0.009668 10.63015 9.33237 12.25296 0.003671 0.003380 -0.009668 0.69060 14.75103 12.25296 0.003671 -0.003380 -0.009668 0.69060 1.30457 12.25296 0.003671 0.003380 -0.009668 8.66103 1.99997 8.33198 0.005049 -0.008836 0.011794 8.66103 14.05563 8.33198 0.005049 0.008836 0.011794 18.60058 10.02777 8.33198 0.005049 -0.008836 0.011794 18.60058 6.02783 8.33198 0.005049 0.008836 0.011794 11.18993 1.53296 4.86552 0.011130 -0.005507 0.003715 11.18993 14.52264 4.86552 0.011130 0.005507 0.003715 1.25038 9.56076 4.86552 0.011130 -0.005507 0.003715 1.25038 6.49484 4.86552 0.011130 0.005507 0.003715 9.96573 1.18885 7.83049 -0.002909 0.006863 0.009131 9.96573 14.86675 7.83049 -0.002909 -0.006863 0.009131 0.02618 9.21665 7.83049 -0.002909 0.006863 0.009131 0.02618 6.83895 7.83049 -0.002909 -0.006863 0.009131 9.63914 1.29951 4.83926 -0.012749 -0.010597 0.003643 9.63914 14.75609 4.83926 -0.012749 0.010597 0.003643 19.57869 9.32731 4.83926 -0.012749 -0.010597 0.003643 19.57869 6.72829 4.83926 -0.012749 0.010597 0.003643 5.99730 1.93309 5.91792 -0.010867 0.020411 -0.003006 5.99730 14.12251 5.91792 -0.010867 -0.020411 -0.003006 15.93685 9.96089 5.91792 -0.010867 0.020411 -0.003006 15.93685 6.09471 5.91792 -0.010867 -0.020411 -0.003006 13.94323 1.78395 8.39825 -0.008547 -0.003457 -0.008112 13.94323 14.27165 8.39825 -0.008547 0.003457 -0.008112 4.00368 9.81175 8.39825 -0.008547 -0.003457 -0.008112 4.00368 6.24385 8.39825 -0.008547 0.003457 -0.008112 6.90806 3.26292 5.94152 -0.007227 0.006853 -0.005413 6.90806 12.79268 5.94152 -0.007227 -0.006853 -0.005413 16.84761 11.29072 5.94152 -0.007227 0.006853 -0.005413 16.84761 4.76488 5.94152 -0.007227 -0.006853 -0.005413 12.91038 2.86922 8.83838 -0.013523 -0.004561 0.000922 12.91038 13.18638 8.83838 -0.013523 0.004561 0.000922 2.97083 10.89702 8.83838 -0.013523 -0.004561 0.000922 2.97083 5.15858 8.83838 -0.013523 0.004561 0.000922 16.45246 -0.00000 10.05136 0.002286 -0.000000 0.004825 6.51291 8.02780 10.05136 0.002286 -0.000000 0.004825 17.41888 -0.00000 11.34474 0.006719 -0.000000 -0.000873 7.47933 8.02780 11.34474 0.006719 -0.000000 -0.000873 19.73112 -0.00000 6.91903 0.042368 -0.000000 0.002400 9.79157 8.02780 6.91903 0.042368 -0.000000 0.002400 10.76576 -0.00000 11.65483 0.019070 -0.000000 -0.009574 0.82621 8.02780 11.65483 0.019070 -0.000000 -0.009574 14.70941 3.96006 7.16701 -0.008789 0.004219 -0.009153 14.70941 12.09554 7.16701 -0.008789 -0.004219 -0.009153 4.76986 11.98786 7.16701 -0.008789 0.004219 -0.009153 4.76986 4.06774 7.16701 -0.008789 -0.004219 -0.009153 9.98653 3.33714 6.45193 0.007389 -0.009436 -0.008391 9.98653 12.71846 6.45193 0.007389 0.009436 -0.008391 0.04698 11.36494 6.45193 0.007389 -0.009436 -0.008391 0.04698 4.69066 6.45193 0.007389 0.009436 -0.008391 10.83167 4.51199 10.99129 0.011825 -0.004406 0.002017 10.83167 11.54361 10.99129 0.011825 0.004406 0.002017 0.89212 12.53979 10.99129 0.011825 -0.004406 0.002017 0.89212 3.51581 10.99129 0.011825 0.004406 0.002017 ----------------------------------------------------------------------------------- total drift: 0.026089 0.000000 0.078373 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1360.9999749796 eV energy without entropy= -1360.9999749796 energy(sigma->0) = -1360.99997498 d Force = 0.1670760E-03[-0.311E-03, 0.645E-03] d Energy = 0.2116753E-03-0.446E-04 d Force =-0.1759851E+02[-0.176E+02,-0.176E+02] d Ewald =-0.1759852E+02 0.379E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7987076E-04 (-0.1237091E-01) number of electron 1119.9999986 magnetization augmentation part 69.8588361 magnetization free energy = -0.134287030245E+04 energy without entropy= -0.134287030245E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2476700E-03 (-0.2811179E-03) number of electron 1119.9999986 magnetization augmentation part 69.8594479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8945 0.8945 free energy = -0.134287055012E+04 energy without entropy= -0.134287055012E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1116974E-04 (-0.6816793E-05) number of electron 1119.9999986 magnetization augmentation part 69.8590176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 1.0741 1.5338 free energy = -0.134287053895E+04 energy without entropy= -0.134287053895E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1432156E-05 (-0.3998666E-05) number of electron 1119.9999986 magnetization augmentation part 69.8590176 magnetization free energy = -0.134287053752E+04 energy without entropy= -0.134287053752E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5137 2 -38.5137 3 -39.6043 4 -39.6043 5 -39.1997 6 -39.1997 7 -39.5759 8 -39.5759 9 -38.3080 10 -38.3080 11 -38.3080 12 -38.3080 13 -39.7892 14 -39.7892 15 -39.7892 16 -39.7892 17 -98.0293 18 -98.0293 19 -98.0293 20 -98.0293 21 -98.9860 22 -98.9860 23 -98.9860 24 -98.9860 25 -98.9344 26 -98.9344 27 -98.9344 28 -98.9344 29 -97.7712 30 -97.7712 31 -97.7712 32 -97.7712 33 -95.3792 34 -95.3792 35 -95.3792 36 -95.3792 37 -96.5842 38 -96.5842 39 -97.2646 40 -97.2646 41 -97.9546 42 -97.9546 43 -97.9836 44 -97.9836 45 -96.5959 46 -96.5959 47 -96.5959 48 -96.5959 49 -77.2448 50 -77.2448 51 -77.2448 52 -77.2448 53 -77.5388 54 -77.5388 55 -77.5388 56 -77.5388 57 -77.3979 58 -77.3979 59 -77.3979 60 -77.3979 61 -77.7765 62 -77.7765 63 -77.7765 64 -77.7765 65 -79.2977 66 -79.2977 67 -77.6676 68 -77.6676 69 -77.6676 70 -77.6676 71 -78.9995 72 -78.9995 73 -78.9995 74 -78.9995 75 -78.4185 76 -78.4185 77 -78.4185 78 -78.4185 79 -78.2138 80 -78.2138 81 -78.2138 82 -78.2138 83 -78.4208 84 -78.4208 85 -78.4208 86 -78.4208 87 -78.6029 88 -78.6029 89 -78.6029 90 -78.6029 91 -78.5408 92 -78.5408 93 -78.5408 94 -78.5408 95 -77.6244 96 -77.6244 97 -77.6244 98 -77.6244 99 -77.5353 100 -77.5353 101 -77.5353 102 -77.5353 103 -78.7202 104 -78.7202 105 -78.7202 106 -78.7202 107 -78.7061 108 -78.7061 109 -78.7061 110 -78.7061 111 -77.2146 112 -77.2146 113 -77.2146 114 -77.2146 115 -80.2028 116 -80.2028 117 -79.1869 118 -79.1869 119 -78.2158 120 -78.2158 121 -78.7991 122 -78.7991 123 -78.6407 124 -78.6407 125 -78.6407 126 -78.6407 127 -79.4089 128 -79.4089 129 -79.4089 130 -79.4089 131 -79.7415 132 -79.7415 133 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.12720 -21.61968 -16.82989 0.00000 0.00000 -0.30449 ------------------------------------------------------------------------------------- Total -13.41123 7.94054 -6.17285 0.00000 0.00000 0.78141 in kB -2.64007 1.56314 -1.21516 0.00000 0.00000 0.15383 external pressure = -0.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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13.04908 10.23935 -0.012089 -0.012798 -0.079679 2.12625 11.03432 10.23935 -0.012089 0.012798 -0.079679 2.12625 5.02128 10.23935 -0.012089 -0.012798 -0.079679 6.34626 5.37430 7.27375 0.030151 -0.009204 0.014381 6.34626 10.68130 7.27375 0.030151 0.009204 0.014381 16.28581 13.40210 7.27375 0.030151 -0.009204 0.014381 16.28581 2.65350 7.27375 0.030151 0.009204 0.014381 13.24053 5.31880 6.81870 0.005723 -0.005059 0.002102 13.24053 10.73680 6.81870 0.005723 0.005059 0.002102 3.30098 13.34660 6.81870 0.005723 -0.005059 0.002102 3.30098 2.70900 6.81870 0.005723 0.005059 0.002102 14.10062 2.75697 11.62594 -0.023072 -0.001470 -0.005122 14.10062 13.29863 11.62594 -0.023072 0.001470 -0.005122 4.16107 10.78477 11.62594 -0.023072 -0.001470 -0.005122 4.16107 5.27083 11.62594 -0.023072 0.001470 -0.005122 8.53253 -0.00000 4.45889 -0.004582 0.000000 0.013832 18.47208 8.02780 4.45889 -0.004582 0.000000 0.013832 11.29719 -0.00000 7.84410 -0.039229 0.000000 0.032806 1.35764 8.02780 7.84410 -0.039229 0.000000 0.032806 19.61864 -0.00000 8.94403 0.038937 0.000000 0.029971 9.67909 8.02780 8.94403 0.038937 0.000000 0.029971 19.86994 -0.00000 4.83268 0.002704 0.000000 -0.000596 9.93039 8.02780 4.83268 0.002704 0.000000 -0.000596 5.27897 3.02857 8.86232 0.015506 0.005009 -0.000083 5.27897 13.02703 8.86232 0.015506 -0.005009 -0.000083 15.21852 11.05637 8.86232 0.015506 0.005009 -0.000083 15.21852 4.99923 8.86232 0.015506 -0.005009 -0.000083 14.26598 2.99936 5.19997 -0.008301 -0.001741 -0.005019 14.26598 13.05624 5.19997 -0.008301 0.001741 -0.005019 4.32643 11.02716 5.19997 -0.008301 -0.001741 -0.005019 4.32643 5.02844 5.19997 -0.008301 0.001741 -0.005019 6.75713 5.66766 4.11103 0.021020 0.008335 -0.000586 6.75713 10.38794 4.11103 0.021020 -0.008335 -0.000586 16.69668 13.69546 4.11103 0.021020 0.008335 -0.000586 16.69668 2.36014 4.11103 0.021020 -0.008335 -0.000586 10.00588 6.16383 11.76335 -0.025161 -0.002987 -0.005025 10.00588 9.89177 11.76335 -0.025161 0.002987 -0.005025 0.06633 14.19163 11.76335 -0.025161 -0.002987 -0.005025 0.06633 1.86397 11.76335 -0.025161 0.002987 -0.005025 9.28350 1.84816 7.54461 -0.001428 -0.005731 -0.012154 9.28350 14.20744 7.54461 -0.001428 0.005731 -0.012154 19.22305 9.87596 7.54461 -0.001428 -0.005731 -0.012154 19.22305 6.17964 7.54461 -0.001428 0.005731 -0.012154 10.32881 2.01095 4.92430 0.002245 0.020019 -0.001650 10.32881 14.04465 4.92430 0.002245 -0.020019 -0.001650 0.38926 10.03875 4.92430 0.002245 0.020019 -0.001650 0.38926 6.01685 4.92430 0.002245 -0.020019 -0.001650 5.97575 2.92222 5.88317 0.006344 -0.012861 0.004909 5.97575 13.13338 5.88317 0.006344 0.012861 0.004909 15.91530 10.95002 5.88317 0.006344 -0.012861 0.004909 15.91530 5.10558 5.88317 0.006344 0.012861 0.004909 13.50951 2.61256 8.06683 0.022911 -0.003010 0.009256 13.50951 13.44304 8.06683 0.022911 0.003010 0.009256 3.56996 10.64036 8.06683 0.022911 -0.003010 0.009256 3.56996 5.41524 8.06683 0.022911 0.003010 0.009256 17.39223 -0.00000 10.35617 0.013118 0.000000 0.000347 7.45268 8.02780 10.35617 0.013118 0.000000 0.000347 8.69772 -0.00000 13.19363 0.017570 0.000000 0.007707 18.63727 8.02780 13.19363 0.017570 0.000000 0.007707 9.84644 -0.00000 14.29216 -0.014586 0.000000 -0.020364 19.78599 8.02780 14.29216 -0.014586 0.000000 -0.020364 8.36253 -0.00000 3.50124 -0.005403 0.000000 -0.011491 18.30208 8.02780 3.50124 -0.005403 0.000000 -0.011491 11.95720 -0.00000 8.56528 0.007693 0.000000 0.009683 2.01765 8.02780 8.56528 0.007693 0.000000 0.009683 7.62034 -0.00000 4.87620 0.006806 0.000000 0.002985 17.55989 8.02780 4.87620 0.006806 0.000000 0.002985 11.83480 -0.00000 7.01586 0.027395 0.000000 -0.023193 1.89525 8.02780 7.01586 0.027395 0.000000 -0.023193 18.78461 -0.00000 9.49549 -0.000591 0.000000 0.017557 8.84506 8.02780 9.49549 -0.000591 0.000000 0.017557 0.77659 -0.00000 4.21079 -0.005758 0.000000 0.000564 10.71614 8.02780 4.21079 -0.005758 0.000000 0.000564 0.49176 -0.00000 9.56046 -0.020459 0.000000 -0.031513 10.43131 8.02780 9.56046 -0.020459 0.000000 -0.031513 19.07046 -0.00000 4.28679 0.003756 0.000000 -0.002547 9.13091 8.02780 4.28679 0.003756 0.000000 -0.002547 4.54302 2.71766 9.46353 -0.007697 -0.001332 -0.000997 4.54302 13.33794 9.46353 -0.007697 0.001332 -0.000997 14.48257 10.74546 9.46353 -0.007697 -0.001332 -0.000997 14.48257 5.31014 9.46353 -0.007697 0.001332 -0.000997 15.12302 2.77354 4.74461 -0.002901 -0.003769 0.005624 15.12302 13.28206 4.74461 -0.002901 0.003769 0.005624 5.18347 10.80134 4.74461 -0.002901 -0.003769 0.005624 5.18347 5.25426 4.74461 -0.002901 0.003769 0.005624 6.16142 2.66940 9.18017 -0.006028 0.003154 -0.007994 6.16142 13.38620 9.18017 -0.006028 -0.003154 -0.007994 16.10097 10.69720 9.18017 -0.006028 0.003154 -0.007994 16.10097 5.35840 9.18017 -0.006028 -0.003154 -0.007994 13.72721 2.17840 5.19727 -0.012252 -0.014145 0.006597 13.72721 13.87720 5.19727 -0.012252 0.014145 0.006597 3.78766 10.20620 5.19727 -0.012252 -0.014145 0.006597 3.78766 5.84940 5.19727 -0.012252 0.014145 0.006597 7.43347 5.20718 4.67151 -0.021221 0.014788 -0.005804 7.43347 10.84842 4.67151 -0.021221 -0.014788 -0.005804 17.37302 13.23498 4.67151 -0.021221 0.014788 -0.005804 17.37302 2.82062 4.67151 -0.021221 -0.014788 -0.005804 9.11051 6.16676 12.28620 0.029999 -0.000440 -0.010164 9.11051 9.88884 12.28620 0.029999 0.000440 -0.010164 19.05006 14.19456 12.28620 0.029999 -0.000440 -0.010164 19.05006 1.86104 12.28620 0.029999 0.000440 -0.010164 7.00665 5.49059 3.18923 -0.016758 0.020869 0.011740 7.00665 10.56501 3.18923 -0.016758 -0.020869 0.011740 16.94620 13.51839 3.18923 -0.016758 0.020869 0.011740 16.94620 2.53721 3.18923 -0.016758 -0.020869 0.011740 10.63029 6.72337 12.25244 0.004907 -0.002882 -0.008556 10.63029 9.33223 12.25244 0.004907 0.002882 -0.008556 0.69074 14.75117 12.25244 0.004907 -0.002882 -0.008556 0.69074 1.30443 12.25244 0.004907 0.002882 -0.008556 8.66097 1.99979 8.33203 0.006089 -0.008710 0.010909 8.66097 14.05581 8.33203 0.006089 0.008710 0.010909 18.60052 10.02759 8.33203 0.006089 -0.008710 0.010909 18.60052 6.02801 8.33203 0.006089 0.008710 0.010909 11.19007 1.53279 4.86549 0.008317 -0.004210 0.004234 11.19007 14.52281 4.86549 0.008317 0.004210 0.004234 1.25052 9.56059 4.86549 0.008317 -0.004210 0.004234 1.25052 6.49501 4.86549 0.008317 0.004210 0.004234 9.96575 1.18879 7.83068 -0.000691 0.005338 0.009681 9.96575 14.86681 7.83068 -0.000691 -0.005338 0.009681 0.02620 9.21659 7.83068 -0.000691 0.005338 0.009681 0.02620 6.83901 7.83068 -0.000691 -0.005338 0.009681 9.63915 1.29983 4.83907 -0.013215 -0.011900 0.004358 9.63915 14.75577 4.83907 -0.013215 0.011900 0.004358 19.57870 9.32763 4.83907 -0.013215 -0.011900 0.004358 19.57870 6.72797 4.83907 -0.013215 0.011900 0.004358 5.99709 1.93340 5.91775 -0.010267 0.019315 -0.002757 5.99709 14.12220 5.91775 -0.010267 -0.019315 -0.002757 15.93664 9.96120 5.91775 -0.010267 0.019315 -0.002757 15.93664 6.09440 5.91775 -0.010267 -0.019315 -0.002757 13.94320 1.78409 8.39823 -0.007124 -0.006896 -0.007786 13.94320 14.27151 8.39823 -0.007124 0.006896 -0.007786 4.00365 9.81189 8.39823 -0.007124 -0.006896 -0.007786 4.00365 6.24371 8.39823 -0.007124 0.006896 -0.007786 6.90787 3.26323 5.94172 -0.005065 0.006636 -0.006052 6.90787 12.79237 5.94172 -0.005065 -0.006636 -0.006052 16.84742 11.29103 5.94172 -0.005065 0.006636 -0.006052 16.84742 4.76457 5.94172 -0.005065 -0.006636 -0.006052 12.91042 2.86911 8.83848 -0.015665 -0.003694 0.002170 12.91042 13.18649 8.83848 -0.015665 0.003694 0.002170 2.97087 10.89691 8.83848 -0.015665 -0.003694 0.002170 2.97087 5.15869 8.83848 -0.015665 0.003694 0.002170 16.45305 -0.00000 10.05160 0.000232 0.000000 0.003499 6.51350 8.02780 10.05160 0.000232 0.000000 0.003499 17.41897 -0.00000 11.34521 0.008038 0.000000 -0.003447 7.47942 8.02780 11.34521 0.008038 0.000000 -0.003447 19.73169 -0.00000 6.91884 0.039396 0.000000 0.003634 9.79214 8.02780 6.91884 0.039396 0.000000 0.003634 10.76602 -0.00000 11.65503 0.016470 0.000000 -0.011721 0.82647 8.02780 11.65503 0.016470 0.000000 -0.011721 14.70927 3.95965 7.16701 -0.007473 0.006066 -0.010182 14.70927 12.09595 7.16701 -0.007473 -0.006066 -0.010182 4.76972 11.98745 7.16701 -0.007473 0.006066 -0.010182 4.76972 4.06815 7.16701 -0.007473 -0.006066 -0.010182 9.98666 3.33708 6.45210 0.006046 -0.009201 -0.009174 9.98666 12.71852 6.45210 0.006046 0.009201 -0.009174 0.04711 11.36488 6.45210 0.006046 -0.009201 -0.009174 0.04711 4.69072 6.45210 0.006046 0.009201 -0.009174 10.83169 4.51172 10.99064 0.009243 -0.002198 0.003427 10.83169 11.54388 10.99064 0.009243 0.002198 0.003427 0.89214 12.53952 10.99064 0.009243 -0.002198 0.003427 0.89214 3.51608 10.99064 0.009243 0.002198 0.003427 ----------------------------------------------------------------------------------- total drift: 0.013298 0.000000 0.076444 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0006801559 eV energy without entropy= -1361.0006801559 energy(sigma->0) = -1361.00068016 d Force = 0.6820431E-03[ 0.588E-03, 0.776E-03] d Energy = 0.7051762E-03-0.231E-04 d Force =-0.6986414E+01[-0.699E+01,-0.699E+01] d Ewald =-0.6986415E+01 0.146E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000705 1 .order -0.000682 -0.000776 -0.000588 (g-gl).g = 0.111E-01 g.g = 0.108E-01 gl.gl = 0.556E-02 g(Force) = 0.108E-01 g(Stress)= 0.000E+00 ortho =-0.839E-03 gamma = 1.99627 trial = 0.08537 opt step = 0.34149 (harmonic = 0.35100) maximal distance =0.00396660 next E = -1361.001571 (d E = -0.00160) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1867482E-02 (-0.1116356E+00) number of electron 1119.9999988 magnetization augmentation part 69.8581567 magnetization free energy = -0.134286867147E+04 energy without entropy= -0.134286867147E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2195795E-02 (-0.2513702E-02) number of electron 1119.9999988 magnetization augmentation part 69.8600972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8942 0.8942 free energy = -0.134287086726E+04 energy without entropy= -0.134287086726E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1113017E-03 (-0.6962358E-04) number of electron 1119.9999988 magnetization augmentation part 69.8586614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2825 1.1090 1.4561 free energy = -0.134287075596E+04 energy without entropy= -0.134287075596E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4401690E-04 (-0.4074473E-04) number of electron 1119.9999988 magnetization augmentation part 69.8579355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 1.9524 0.9398 0.9398 free energy = -0.134287071195E+04 energy without entropy= -0.134287071195E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2765490E-05 (-0.6861614E-05) number of electron 1119.9999988 magnetization augmentation part 69.8579355 magnetization free energy = -0.134287070918E+04 energy without entropy= -0.134287070918E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5153 2 -38.5153 3 -39.6034 4 -39.6034 5 -39.2004 6 -39.2004 7 -39.5760 8 -39.5760 9 -38.3073 10 -38.3073 11 -38.3073 12 -38.3073 13 -39.7898 14 -39.7898 15 -39.7898 16 -39.7898 17 -98.0273 18 -98.0273 19 -98.0273 20 -98.0273 21 -98.9846 22 -98.9846 23 -98.9846 24 -98.9846 25 -98.9358 26 -98.9358 27 -98.9358 28 -98.9358 29 -97.7742 30 -97.7742 31 -97.7742 32 -97.7742 33 -95.3779 34 -95.3779 35 -95.3779 36 -95.3779 37 -96.5866 38 -96.5866 39 -97.2632 40 -97.2632 41 -97.9535 42 -97.9535 43 -97.9840 44 -97.9840 45 -96.5964 46 -96.5964 47 -96.5964 48 -96.5964 49 -77.2419 50 -77.2419 51 -77.2419 52 -77.2419 53 -77.5408 54 -77.5408 55 -77.5408 56 -77.5408 57 -77.3983 58 -77.3983 59 -77.3983 60 -77.3983 61 -77.7755 62 -77.7755 63 -77.7755 64 -77.7755 65 -79.2978 66 -79.2978 67 -77.6639 68 -77.6639 69 -77.6639 70 -77.6639 71 -78.9935 72 -78.9935 73 -78.9935 74 -78.9935 75 -78.4206 76 -78.4206 77 -78.4206 78 -78.4206 79 -78.2117 80 -78.2117 81 -78.2117 82 -78.2117 83 -78.4204 84 -78.4204 85 -78.4204 86 -78.4204 87 -78.6040 88 -78.6040 89 -78.6040 90 -78.6040 91 -78.5447 92 -78.5447 93 -78.5447 94 -78.5447 95 -77.6205 96 -77.6205 97 -77.6205 98 -77.6205 99 -77.5326 100 -77.5326 101 -77.5326 102 -77.5326 103 -78.7222 104 -78.7222 105 -78.7222 106 -78.7222 107 -78.7055 108 -78.7055 109 -78.7055 110 -78.7055 111 -77.2266 112 -77.2266 113 -77.2266 114 -77.2266 115 -80.1979 116 -80.1979 117 -79.1848 118 -79.1848 119 -78.2165 120 -78.2165 121 -78.8038 122 -78.8038 123 -78.6406 124 -78.6406 125 -78.6406 126 -78.6406 127 -79.4058 128 -79.4058 129 -79.4058 130 -79.4058 131 -79.7461 132 -79.7461 133 -79.7461 134 -79.7461 135 -78.3973 136 -78.3973 137 -78.3973 138 -78.3973 139 -78.5740 140 -78.5740 141 -78.5740 142 -78.5740 143 -79.6010 144 -79.6010 145 -79.6010 146 -79.6010 147 -79.2810 148 -79.2810 149 -79.2810 150 -79.2810 151 -78.4289 152 -78.4289 153 -78.4289 154 -78.4289 155 -78.2444 156 -78.2444 157 -42.8311 158 -42.8311 159 -43.3188 160 -43.3188 161 -44.2160 162 -44.2160 163 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-0.008513 -0.011177 0.04750 4.69087 6.45263 0.001666 0.008513 -0.011177 10.83175 4.51091 10.98868 0.001274 0.003607 0.007044 10.83175 11.54469 10.98868 0.001274 -0.003607 0.007044 0.89220 12.53871 10.98868 0.001274 0.003607 0.007044 0.89220 3.51689 10.98868 0.001274 -0.003607 0.007044 ----------------------------------------------------------------------------------- total drift: 0.022790 0.000000 0.074087 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0020176580 eV energy without entropy= -1361.0020176580 energy(sigma->0) = -1361.00201766 d Force = 0.1285035E-02[ 0.807E-03, 0.176E-02] d Energy = 0.1337502E-02-0.525E-04 d Force =-0.2094254E+02[-0.209E+02,-0.210E+02] d Ewald =-0.2094253E+02-0.198E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1130050E-01 (-0.4458485E+00) number of electron 1119.9999993 magnetization augmentation part 69.8566784 magnetization free energy = -0.134285941144E+04 energy without entropy= -0.134285941144E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8865216E-02 (-0.1004629E-01) number of electron 1119.9999993 magnetization augmentation part 69.8608853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8915 0.8915 free energy = -0.134286827666E+04 energy without entropy= -0.134286827666E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4394742E-03 (-0.2751159E-03) number of electron 1119.9999993 magnetization augmentation part 69.8577152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 1.1087 1.4605 free energy = -0.134286783719E+04 energy without entropy= -0.134286783719E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1929730E-03 (-0.1591377E-03) number of electron 1119.9999993 magnetization augmentation part 69.8561121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 1.9474 0.9430 0.9430 free energy = -0.134286764421E+04 energy without entropy= -0.134286764421E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1535266E-04 (-0.2880158E-04) number of electron 1119.9999993 magnetization augmentation part 69.8564041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 2.4507 1.0234 1.0234 0.8236 free energy = -0.134286762886E+04 energy without entropy= -0.134286762886E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7324241E-05 (-0.9105597E-05) number of electron 1119.9999993 magnetization augmentation part 69.8564041 magnetization free energy = -0.134286763618E+04 energy without entropy= -0.134286763618E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5194 2 -38.5194 3 -39.6019 4 -39.6019 5 -39.2019 6 -39.2019 7 -39.5760 8 -39.5760 9 -38.3059 10 -38.3059 11 -38.3059 12 -38.3059 13 -39.7914 14 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0.005784 0.013746 -0.010351 4.32480 5.03321 5.20121 0.005784 -0.013746 -0.010351 6.75334 5.67201 4.11334 -0.002353 0.035957 0.000958 6.75334 10.38359 4.11334 -0.002353 -0.035957 0.000958 16.69289 13.69981 4.11334 -0.002353 0.035957 0.000958 16.69289 2.35579 4.11334 -0.002353 -0.035957 0.000958 10.00676 6.16250 11.76293 -0.004583 -0.021944 -0.045614 10.00676 9.89310 11.76293 -0.004583 0.021944 -0.045614 0.06721 14.19030 11.76293 -0.004583 -0.021944 -0.045614 0.06721 1.86530 11.76293 -0.004583 0.021944 -0.045614 9.28560 1.84854 7.54606 -0.030872 0.005634 -0.010856 9.28560 14.20706 7.54606 -0.030872 -0.005634 -0.010856 19.22515 9.87634 7.54606 -0.030872 0.005634 -0.010856 19.22515 6.17926 7.54606 -0.030872 -0.005634 -0.010856 10.33047 2.01165 4.92443 0.026134 0.011190 -0.008137 10.33047 14.04395 4.92443 0.026134 -0.011190 -0.008137 0.39092 10.03945 4.92443 0.026134 0.011190 -0.008137 0.39092 6.01615 4.92443 0.026134 -0.011190 -0.008137 5.97469 2.92471 5.88101 -0.015037 0.000899 0.009261 5.97469 13.13089 5.88101 -0.015037 -0.000899 0.009261 15.91424 10.95251 5.88101 -0.015037 0.000899 0.009261 15.91424 5.10309 5.88101 -0.015037 -0.000899 0.009261 13.50733 2.61167 8.06595 0.029113 0.009799 0.005743 13.50733 13.44393 8.06595 0.029113 -0.009799 0.005743 3.56778 10.63947 8.06595 0.029113 0.009799 0.005743 3.56778 5.41613 8.06595 0.029113 -0.009799 0.005743 17.39644 -0.00000 10.35966 0.020705 0.000000 0.021494 7.45689 8.02780 10.35966 0.020705 0.000000 0.021494 8.69754 -0.00000 13.19354 -0.014047 0.000000 -0.007623 18.63709 8.02780 13.19354 -0.014047 0.000000 -0.007623 9.84450 -0.00000 14.29109 -0.000631 0.000000 0.021040 19.78405 8.02780 14.29109 -0.000631 0.000000 0.021040 8.36151 -0.00000 3.50443 -0.012598 0.000000 -0.035598 18.30106 8.02780 3.50443 -0.012598 0.000000 -0.035598 11.95706 -0.00000 8.56786 -0.010601 0.000000 0.007081 2.01751 8.02780 8.56786 -0.010601 0.000000 0.007081 7.61572 -0.00000 4.87707 0.013116 0.000000 0.004571 17.55527 8.02780 4.87707 0.013116 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-0.017981 0.000000 -0.007295 6.51879 8.02780 10.05379 -0.017981 0.000000 -0.007295 17.41973 -0.00000 11.34947 0.020042 0.000000 -0.027061 7.48018 8.02780 11.34947 0.020042 0.000000 -0.027061 19.73686 -0.00000 6.91710 0.014016 0.000000 0.013525 9.79731 8.02780 6.91710 0.014016 0.000000 0.013525 10.76832 -0.00000 11.65676 -0.008668 0.000000 -0.030496 0.82877 8.02780 11.65676 -0.008668 0.000000 -0.030496 14.70805 3.95604 7.16698 0.002922 0.022966 -0.019417 14.70805 12.09956 7.16698 0.002922 -0.022966 -0.019417 4.76850 11.98384 7.16698 0.002922 0.022966 -0.019417 4.76850 4.07176 7.16698 0.002922 -0.022966 -0.019417 9.98784 3.33662 6.45369 -0.007165 -0.007526 -0.015088 9.98784 12.71898 6.45369 -0.007165 0.007526 -0.015088 0.04829 11.36442 6.45369 -0.007165 -0.007526 -0.015088 0.04829 4.69118 6.45369 -0.007165 0.007526 -0.015088 10.83187 4.50929 10.98476 -0.015224 0.015809 0.013848 10.83187 11.54631 10.98476 -0.015224 -0.015809 0.013848 0.89232 12.53709 10.98476 -0.015224 0.015809 0.013848 0.89232 3.51851 10.98476 -0.015224 -0.015809 0.013848 ----------------------------------------------------------------------------------- total drift: 0.042935 0.000000 0.088605 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0012563783 eV energy without entropy= -1361.0012563783 energy(sigma->0) = -1361.00125638 d Force =-0.8468611E-03[-0.331E-02, 0.161E-02] d Energy =-0.7612797E-03-0.856E-04 d Force =-0.4180995E+02[-0.418E+02,-0.419E+02] d Ewald =-0.4180994E+02-0.110E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1121833E-02 (-0.2010906E+00) number of electron 1119.9999990 magnetization augmentation part 69.8576095 magnetization free energy = -0.134286650703E+04 energy without entropy= -0.134286650703E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3983186E-02 (-0.4490480E-02) number of electron 1119.9999990 magnetization augmentation part 69.8556482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8854 0.8854 free energy = -0.134287049021E+04 energy without entropy= -0.134287049021E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1961293E-03 (-0.1198556E-03) number of electron 1119.9999990 magnetization augmentation part 69.8570540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2699 1.1441 1.3956 free energy = -0.134287029408E+04 energy without entropy= -0.134287029408E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6916314E-04 (-0.6997772E-04) number of electron 1119.9999990 magnetization augmentation part 69.8579046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2797 1.9370 0.9510 0.9510 free energy = -0.134287022492E+04 energy without entropy= -0.134287022492E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1492444E-06 (-0.1197537E-04) number of electron 1119.9999990 magnetization augmentation part 69.8576961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 2.4248 1.0270 1.0270 0.8288 free energy = -0.134287022507E+04 energy without entropy= -0.134287022507E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6278249E-05 (-0.3287160E-05) number of electron 1119.9999990 magnetization augmentation part 69.8576961 magnetization free energy = -0.134287023135E+04 energy without entropy= -0.134287023135E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5177 2 -38.5177 3 -39.6033 4 -39.6033 5 -39.2010 6 -39.2010 7 -39.5755 8 -39.5755 9 -38.3068 10 -38.3068 11 -38.3068 12 -38.3068 13 -39.7911 14 -39.7911 15 -39.7911 16 -39.7911 17 -98.0245 18 -98.0245 19 -98.0245 20 -98.0245 21 -98.9840 22 -98.9840 23 -98.9840 24 -98.9840 25 -98.9367 26 -98.9367 27 -98.9367 28 -98.9367 29 -97.7760 30 -97.7760 31 -97.7760 32 -97.7760 33 -95.3761 34 -95.3761 35 -95.3761 36 -95.3761 37 -96.5902 38 -96.5902 39 -97.2625 40 -97.2625 41 -97.9521 42 -97.9521 43 -97.9833 44 -97.9833 45 -96.5968 46 -96.5968 47 -96.5968 48 -96.5968 49 -77.2401 50 -77.2401 51 -77.2401 52 -77.2401 53 -77.5423 54 -77.5423 55 -77.5423 56 -77.5423 57 -77.3972 58 -77.3972 59 -77.3972 60 -77.3972 61 -77.7733 62 -77.7733 63 -77.7733 64 -77.7733 65 -79.2972 66 -79.2972 67 -77.6602 68 -77.6602 69 -77.6602 70 -77.6602 71 -78.9898 72 -78.9898 73 -78.9898 74 -78.9898 75 -78.4219 76 -78.4219 77 -78.4219 78 -78.4219 79 -78.2103 80 -78.2103 81 -78.2103 82 -78.2103 83 -78.4204 84 -78.4204 85 -78.4204 86 -78.4204 87 -78.6052 88 -78.6052 89 -78.6052 90 -78.6052 91 -78.5476 92 -78.5476 93 -78.5476 94 -78.5476 95 -77.6168 96 -77.6168 97 -77.6168 98 -77.6168 99 -77.5313 100 -77.5313 101 -77.5313 102 -77.5313 103 -78.7237 104 -78.7237 105 -78.7237 106 -78.7237 107 -78.7055 108 -78.7055 109 -78.7055 110 -78.7055 111 -77.2346 112 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14.12063 5.91687 -0.007096 -0.013369 -0.001522 15.93558 9.96277 5.91687 -0.007096 0.013369 -0.001522 15.93558 6.09283 5.91687 -0.007096 -0.013369 -0.001522 13.94309 1.78478 8.39812 -0.000949 -0.023874 -0.006714 13.94309 14.27082 8.39812 -0.000949 0.023874 -0.006714 4.00354 9.81258 8.39812 -0.000949 -0.023874 -0.006714 4.00354 6.24302 8.39812 -0.000949 0.023874 -0.006714 6.90693 3.26475 5.94272 0.005452 0.005657 -0.009309 6.90693 12.79085 5.94272 0.005452 -0.005657 -0.009309 16.84648 11.29255 5.94272 0.005452 0.005657 -0.009309 16.84648 4.76305 5.94272 0.005452 -0.005657 -0.009309 12.91062 2.86858 8.83897 -0.027485 -0.000312 0.007765 12.91062 13.18702 8.83897 -0.027485 0.000312 0.007765 2.97107 10.89638 8.83897 -0.027485 -0.000312 0.007765 2.97107 5.15922 8.83897 -0.027485 0.000312 0.007765 16.45597 -0.00000 10.05281 -0.009764 -0.000000 -0.002566 6.51642 8.02780 10.05281 -0.009764 -0.000000 -0.002566 17.41939 -0.00000 11.34756 0.015059 -0.000000 -0.015996 7.47984 8.02780 11.34756 0.015059 -0.000000 -0.015996 19.73454 -0.00000 6.91788 0.025233 -0.000000 0.010113 9.79499 8.02780 6.91788 0.025233 -0.000000 0.010113 10.76729 -0.00000 11.65598 0.001563 -0.000000 -0.022991 0.82774 8.02780 11.65598 0.001563 -0.000000 -0.022991 14.70860 3.95766 7.16699 -0.001635 0.015460 -0.015218 14.70860 12.09794 7.16699 -0.001635 -0.015460 -0.015218 4.76905 11.98546 7.16699 -0.001635 0.015460 -0.015218 4.76905 4.07014 7.16699 -0.001635 -0.015460 -0.015218 9.98731 3.33683 6.45298 -0.001393 -0.009431 -0.012400 9.98731 12.71877 6.45298 -0.001393 0.009431 -0.012400 0.04776 11.36463 6.45298 -0.001393 -0.009431 -0.012400 0.04776 4.69097 6.45298 -0.001393 0.009431 -0.012400 10.83179 4.51038 10.98739 -0.004968 0.007761 0.009657 10.83179 11.54522 10.98739 -0.004968 -0.007761 0.009657 0.89224 12.53818 10.98739 -0.004968 0.007761 0.009657 0.89224 3.51742 10.98739 -0.004968 -0.007761 0.009657 ----------------------------------------------------------------------------------- total drift: 0.005794 0.000000 0.084047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0023009067 eV energy without entropy= -1361.0023009067 energy(sigma->0) = -1361.00230091 d Force = 0.1028230E-02[-0.167E-03, 0.222E-02] d Energy = 0.1044528E-02-0.163E-04 d Force = 0.2808671E+02[ 0.281E+02, 0.281E+02] d Ewald = 0.2808671E+02 0.346E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.5264473E-03 (-0.6481342E-02) number of electron 1119.9999990 magnetization augmentation part 69.8557838 magnetization free energy = -0.134287075152E+04 energy without entropy= -0.134287075152E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1337401E-03 (-0.1733812E-03) number of electron 1119.9999990 magnetization augmentation part 69.8565602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0020 1.0020 free energy = -0.134287088526E+04 energy without entropy= -0.134287088526E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1542018E-04 (-0.5010260E-05) number of electron 1119.9999990 magnetization augmentation part 69.8562739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 1.0663 1.6961 free energy = -0.134287086984E+04 energy without entropy= -0.134287086984E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.9039359E-06 (-0.3237461E-05) number of electron 1119.9999990 magnetization augmentation part 69.8562739 magnetization free energy = -0.134287086893E+04 energy without entropy= -0.134287086893E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5170 2 -38.5170 3 -39.6035 4 -39.6035 5 -39.2012 6 -39.2012 7 -39.5751 8 -39.5751 9 -38.3057 10 -38.3057 11 -38.3057 12 -38.3057 13 -39.7918 14 -39.7918 15 -39.7918 16 -39.7918 17 -98.0245 18 -98.0245 19 -98.0245 20 -98.0245 21 -98.9831 22 -98.9831 23 -98.9831 24 -98.9831 25 -98.9369 26 -98.9369 27 -98.9369 28 -98.9369 29 -97.7775 30 -97.7775 31 -97.7775 32 -97.7775 33 -95.3750 34 -95.3750 35 -95.3750 36 -95.3750 37 -96.5905 38 -96.5905 39 -97.2624 40 -97.2624 41 -97.9519 42 -97.9519 43 -97.9848 44 -97.9848 45 -96.5962 46 -96.5962 47 -96.5962 48 -96.5962 49 -77.2403 50 -77.2403 51 -77.2403 52 -77.2403 53 -77.5449 54 -77.5449 55 -77.5449 56 -77.5449 57 -77.3962 58 -77.3962 59 -77.3962 60 -77.3962 61 -77.7734 62 -77.7734 63 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5.94274 0.003502 0.004551 -0.009332 6.90688 12.79066 5.94274 0.003502 -0.004551 -0.009332 16.84643 11.29274 5.94274 0.003502 0.004551 -0.009332 16.84643 4.76286 5.94274 0.003502 -0.004551 -0.009332 12.91042 2.86852 8.83908 -0.022736 -0.002256 0.003467 12.91042 13.18708 8.83908 -0.022736 0.002256 0.003467 2.97087 10.89632 8.83908 -0.022736 -0.002256 0.003467 2.97087 5.15928 8.83908 -0.022736 0.002256 0.003467 16.45617 -0.00000 10.05290 -0.000228 0.000000 0.000192 6.51662 8.02780 10.05290 -0.000228 0.000000 0.000192 17.41955 -0.00000 11.34766 0.015665 0.000000 -0.006776 7.48000 8.02780 11.34766 0.015665 0.000000 -0.006776 19.73503 -0.00000 6.91787 0.022012 0.000000 0.010910 9.79548 8.02780 6.91787 0.022012 0.000000 0.010910 10.76742 -0.00000 11.65589 0.002322 0.000000 -0.020137 0.82787 8.02780 11.65589 0.002322 0.000000 -0.020137 14.70852 3.95759 7.16686 -0.000464 0.013950 -0.013327 14.70852 12.09801 7.16686 -0.000464 -0.013950 -0.013327 4.76897 11.98539 7.16686 -0.000464 0.013950 -0.013327 4.76897 4.07021 7.16686 -0.000464 -0.013950 -0.013327 9.98736 3.33672 6.45297 -0.001463 -0.006965 -0.009906 9.98736 12.71888 6.45297 -0.001463 0.006965 -0.009906 0.04781 11.36452 6.45297 -0.001463 -0.006965 -0.009906 0.04781 4.69108 6.45297 -0.001463 0.006965 -0.009906 10.83176 4.51031 10.98715 -0.005387 0.006973 0.008072 10.83176 11.54529 10.98715 -0.005387 -0.006973 0.008072 0.89221 12.53811 10.98715 -0.005387 0.006973 0.008072 0.89221 3.51749 10.98715 -0.005387 -0.006973 0.008072 ----------------------------------------------------------------------------------- total drift: 0.012868 0.000000 0.068777 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0032802596 eV energy without entropy= -1361.0032802596 energy(sigma->0) = -1361.00328026 d Force = 0.9730328E-03[ 0.761E-03, 0.118E-02] d Energy = 0.9793529E-03-0.632E-05 d Force =-0.3224795E+01[-0.323E+01,-0.322E+01] d Ewald =-0.3224799E+01 0.386E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000979 1 .order -0.000973 -0.001185 -0.000761 (g-gl).g = 0.262E-02 g.g = 0.684E-02 gl.gl = 0.108E-01 g(Force) = 0.684E-02 g(Stress)= 0.000E+00 ortho = 0.484E-03 gamma = 0.24282 trial = 0.17019 opt step = 0.47653 (harmonic = 0.47653) maximal distance =0.00171331 next E = -1361.003959 (d E = -0.00166) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1890836E-03 (-0.2116305E-01) number of electron 1119.9999992 magnetization augmentation part 69.8527556 magnetization free energy = -0.134287068075E+04 energy without entropy= -0.134287068075E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4424898E-03 (-0.5797187E-03) number of electron 1119.9999992 magnetization augmentation part 69.8543318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0036 1.0036 free energy = -0.134287112324E+04 energy without entropy= -0.134287112324E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5209605E-04 (-0.1840780E-04) number of electron 1119.9999992 magnetization augmentation part 69.8537677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 1.0509 1.7123 free energy = -0.134287107115E+04 energy without entropy= -0.134287107115E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8730378E-05 (-0.1271495E-04) number of electron 1119.9999992 magnetization augmentation part 69.8533041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3150 2.0516 0.9467 0.9467 free energy = -0.134287106242E+04 energy without entropy= -0.134287106242E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1276218E-05 (-0.1625302E-05) number of electron 1119.9999992 magnetization augmentation part 69.8533041 magnetization free energy = -0.134287106114E+04 energy without entropy= -0.134287106114E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5162 2 -38.5162 3 -39.6043 4 -39.6043 5 -39.2014 6 -39.2014 7 -39.5739 8 -39.5739 9 -38.3033 10 -38.3033 11 -38.3033 12 -38.3033 13 -39.7939 14 -39.7939 15 -39.7939 16 -39.7939 17 -98.0238 18 -98.0238 19 -98.0238 20 -98.0238 21 -98.9814 22 -98.9814 23 -98.9814 24 -98.9814 25 -98.9371 26 -98.9371 27 -98.9371 28 -98.9371 29 -97.7792 30 -97.7792 31 -97.7792 32 -97.7792 33 -95.3724 34 -95.3724 35 -95.3724 36 -95.3724 37 -96.5919 38 -96.5919 39 -97.2620 40 -97.2620 41 -97.9520 42 -97.9520 43 -97.9876 44 -97.9876 45 -96.5949 46 -96.5949 47 -96.5949 48 -96.5949 49 -77.2425 50 -77.2425 51 -77.2425 52 -77.2425 53 -77.5492 54 -77.5492 55 -77.5492 56 -77.5492 57 -77.3925 58 -77.3925 59 -77.3925 60 -77.3925 61 -77.7734 62 -77.7734 63 -77.7734 64 -77.7734 65 -79.2959 66 -79.2959 67 -77.6552 68 -77.6552 69 -77.6552 70 -77.6552 71 -78.9855 72 -78.9855 73 -78.9855 74 -78.9855 75 -78.4115 76 -78.4115 77 -78.4115 78 -78.4115 79 -78.2042 80 -78.2042 81 -78.2042 82 -78.2042 83 -78.4261 84 -78.4261 85 -78.4261 86 -78.4261 87 -78.6061 88 -78.6061 89 -78.6061 90 -78.6061 91 -78.5464 92 -78.5464 93 -78.5464 94 -78.5464 95 -77.6235 96 -77.6235 97 -77.6235 98 -77.6235 99 -77.5307 100 -77.5307 101 -77.5307 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11.62652 -0.031261 -0.003866 -0.000955 4.16181 5.26785 11.62652 -0.031261 0.003866 -0.000955 8.53016 -0.00000 4.46164 0.010132 0.000000 -0.036360 18.46971 8.02780 4.46164 0.010132 0.000000 -0.036360 11.29637 -0.00000 7.84668 0.015476 0.000000 -0.026046 1.35682 8.02780 7.84668 0.015476 0.000000 -0.026046 19.62266 -0.00000 8.94331 -0.062974 0.000000 -0.025789 9.68311 8.02780 8.94331 -0.062974 0.000000 -0.025789 19.87076 -0.00000 4.83240 -0.001088 0.000000 -0.002490 9.93121 8.02780 4.83240 -0.001088 0.000000 -0.002490 5.27923 3.02781 8.86157 0.001063 0.010985 0.000736 5.27923 13.02779 8.86157 0.001063 -0.010985 0.000736 15.21878 11.05561 8.86157 0.001063 0.010985 0.000736 15.21878 4.99999 8.86157 0.001063 -0.010985 0.000736 14.26482 2.99614 5.20065 -0.025447 -0.010285 -0.002519 14.26482 13.05946 5.20065 -0.025447 0.010285 -0.002519 4.32527 11.02394 5.20065 -0.025447 -0.010285 -0.002519 4.32527 5.03166 5.20065 -0.025447 0.010285 -0.002519 6.75463 5.67130 4.11266 -0.000400 0.030074 0.009571 6.75463 10.38430 4.11266 -0.000400 -0.030074 0.009571 16.69418 13.69910 4.11266 -0.000400 0.030074 0.009571 16.69418 2.35650 4.11266 -0.000400 -0.030074 0.009571 10.00617 6.16257 11.76241 0.023514 0.013789 -0.011586 10.00617 9.89303 11.76241 0.023514 -0.013789 -0.011586 0.06662 14.19037 11.76241 0.023514 0.013789 -0.011586 0.06662 1.86523 11.76241 0.023514 -0.013789 -0.011586 9.28457 1.84847 7.54538 -0.001152 -0.017635 -0.002536 9.28457 14.20713 7.54538 -0.001152 0.017635 -0.002536 19.22412 9.87627 7.54538 -0.001152 -0.017635 -0.002536 19.22412 6.17933 7.54538 -0.001152 0.017635 -0.002536 10.33036 2.01180 4.92427 -0.021923 -0.011230 -0.009619 10.33036 14.04380 4.92427 -0.021923 0.011230 -0.009619 0.39081 10.03960 4.92427 -0.021923 -0.011230 -0.009619 0.39081 6.01600 4.92427 -0.021923 0.011230 -0.009619 5.97489 2.92389 5.88180 0.000378 0.017009 0.005420 5.97489 13.13171 5.88180 0.000378 -0.017009 0.005420 15.91444 10.95169 5.88180 0.000378 0.017009 0.005420 15.91444 5.10391 5.88180 0.000378 -0.017009 0.005420 13.50855 2.61202 8.06638 0.016225 0.004856 0.016672 13.50855 13.44358 8.06638 0.016225 -0.004856 0.016672 3.56900 10.63982 8.06638 0.016225 0.004856 0.016672 3.56900 5.41578 8.06638 0.016225 -0.004856 0.016672 17.39563 -0.00000 10.35895 -0.010278 0.000000 -0.023307 7.45608 8.02780 10.35895 -0.010278 0.000000 -0.023307 8.69760 -0.00000 13.19355 -0.004743 0.000000 -0.004034 18.63715 8.02780 13.19355 -0.004743 0.000000 -0.004034 9.84492 -0.00000 14.29147 -0.004443 0.000000 0.006755 19.78447 8.02780 14.29147 -0.004443 0.000000 0.006755 8.36160 -0.00000 3.50292 -0.000175 0.000000 0.026177 18.30115 8.02780 3.50292 -0.000175 0.000000 0.026177 11.95704 -0.00000 8.56728 0.002611 0.000000 0.017512 2.01749 8.02780 8.56728 0.002611 0.000000 0.017512 7.61734 -0.00000 4.87690 -0.003724 0.000000 0.012318 17.55689 8.02780 4.87690 -0.003724 0.000000 0.012318 11.83639 -0.00000 7.01802 -0.018770 0.000000 0.028297 1.89684 8.02780 7.01802 -0.018770 0.000000 0.028297 18.78762 -0.00000 9.49433 0.026455 0.000000 0.014189 8.84807 8.02780 9.49433 0.026455 0.000000 0.014189 0.77650 -0.00000 4.20938 0.002466 0.000000 0.000568 10.71605 8.02780 4.20938 0.002466 0.000000 0.000568 0.49478 -0.00000 9.55778 0.050959 0.000000 0.035256 10.43433 8.02780 9.55778 0.050959 0.000000 0.035256 19.07106 -0.00000 4.28690 -0.000749 0.000000 -0.000114 9.13151 8.02780 4.28690 -0.000749 0.000000 -0.000114 4.54269 2.71834 9.46322 -0.000855 -0.000835 -0.006811 4.54269 13.33726 9.46322 -0.000855 0.000835 -0.006811 14.48224 10.74614 9.46322 -0.000855 -0.000835 -0.006811 14.48224 5.30946 9.46322 -0.000855 0.000835 -0.006811 15.12179 2.77002 4.74555 -0.003552 -0.006528 0.004312 15.12179 13.28558 4.74555 -0.003552 0.006528 0.004312 5.18224 10.79782 4.74555 -0.003552 -0.006528 0.004312 5.18224 5.25778 4.74555 -0.003552 0.006528 0.004312 6.16098 2.66822 9.18017 0.001981 0.002025 -0.008794 6.16098 13.38738 9.18017 0.001981 -0.002025 -0.008794 16.10053 10.69602 9.18017 0.001981 0.002025 -0.008794 16.10053 5.35958 9.18017 0.001981 -0.002025 -0.008794 13.72477 2.17541 5.19800 0.003243 0.001432 0.006327 13.72477 13.88019 5.19800 0.003243 -0.001432 0.006327 3.78522 10.20321 5.19800 0.003243 0.001432 0.006327 3.78522 5.85239 5.19800 0.003243 -0.001432 0.006327 7.43175 5.21119 4.67148 -0.004640 0.000544 0.001839 7.43175 10.84441 4.67148 -0.004640 -0.000544 0.001839 17.37130 13.23899 4.67148 -0.004640 0.000544 0.001839 17.37130 2.81661 4.67148 -0.004640 -0.000544 0.001839 9.11221 6.16774 12.28513 0.007765 -0.005981 0.001766 9.11221 9.88786 12.28513 0.007765 0.005981 0.001766 19.05176 14.19554 12.28513 0.007765 -0.005981 0.001766 19.05176 1.86006 12.28513 0.007765 0.005981 0.001766 7.00184 5.49723 3.19014 -0.006207 0.012866 -0.004210 7.00184 10.55837 3.19014 -0.006207 -0.012866 -0.004210 16.94139 13.52503 3.19014 -0.006207 0.012866 -0.004210 16.94139 2.53057 3.19014 -0.006207 -0.012866 -0.004210 10.63142 6.72426 12.24907 -0.012237 -0.022881 -0.023636 10.63142 9.33134 12.24907 -0.012237 0.022881 -0.023636 0.69187 14.75206 12.24907 -0.012237 -0.022881 -0.023636 0.69187 1.30354 12.24907 -0.012237 0.022881 -0.023636 8.66084 1.99848 8.33245 0.007123 -0.004450 0.004724 8.66084 14.05712 8.33245 0.007123 0.004450 0.004724 18.60039 10.02628 8.33245 0.007123 -0.004450 0.004724 18.60039 6.02932 8.33245 0.007123 0.004450 0.004724 11.19079 1.53181 4.86545 0.002602 -0.001151 0.006401 11.19079 14.52379 4.86545 0.002602 0.001151 0.006401 1.25124 9.55961 4.86545 0.002602 -0.001151 0.006401 1.25124 6.49599 4.86545 0.002602 0.001151 0.006401 9.96613 1.18837 7.83215 -0.002633 0.012160 0.003692 9.96613 14.86723 7.83215 -0.002633 -0.012160 0.003692 0.02658 9.21617 7.83215 -0.002633 0.012160 0.003692 0.02658 6.83943 7.83215 -0.002633 -0.012160 0.003692 9.63885 1.30144 4.83805 0.010386 0.009409 0.012354 9.63885 14.75416 4.83805 0.010386 -0.009409 0.012354 19.57840 9.32924 4.83805 0.010386 0.009409 0.012354 19.57840 6.72636 4.83805 0.010386 -0.009409 0.012354 5.99558 1.93571 5.91660 -0.005294 -0.003462 -0.000303 5.99558 14.11989 5.91660 -0.005294 0.003462 -0.000303 15.93513 9.96351 5.91660 -0.005294 -0.003462 -0.000303 15.93513 6.09209 5.91660 -0.005294 0.003462 -0.000303 13.94304 1.78443 8.39794 -0.001790 -0.019733 -0.006756 13.94304 14.27117 8.39794 -0.001790 0.019733 -0.006756 4.00349 9.81223 8.39794 -0.001790 -0.019733 -0.006756 4.00349 6.24337 8.39794 -0.001790 0.019733 -0.006756 6.90680 3.26529 5.94278 -0.000055 0.002703 -0.009460 6.90680 12.79031 5.94278 -0.000055 -0.002703 -0.009460 16.84635 11.29309 5.94278 -0.000055 0.002703 -0.009460 16.84635 4.76251 5.94278 -0.000055 -0.002703 -0.009460 12.91005 2.86842 8.83928 -0.014432 -0.005531 -0.004160 12.91005 13.18718 8.83928 -0.014432 0.005531 -0.004160 2.97050 10.89622 8.83928 -0.014432 -0.005531 -0.004160 2.97050 5.15938 8.83928 -0.014432 0.005531 -0.004160 16.45654 -0.00000 10.05308 0.016546 0.000000 0.004916 6.51699 8.02780 10.05308 0.016546 0.000000 0.004916 17.41985 -0.00000 11.34783 0.017233 0.000000 0.009503 7.48030 8.02780 11.34783 0.017233 0.000000 0.009503 19.73590 -0.00000 6.91785 0.015791 0.000000 0.013303 9.79635 8.02780 6.91785 0.015791 0.000000 0.013303 10.76767 -0.00000 11.65572 0.002918 0.000000 -0.015329 0.82812 8.02780 11.65572 0.002918 0.000000 -0.015329 14.70838 3.95747 7.16663 0.001756 0.011312 -0.009876 14.70838 12.09813 7.16663 0.001756 -0.011312 -0.009876 4.76883 11.98527 7.16663 0.001756 0.011312 -0.009876 4.76883 4.07033 7.16663 0.001756 -0.011312 -0.009876 9.98746 3.33654 6.45294 -0.001747 -0.002747 -0.005141 9.98746 12.71906 6.45294 -0.001747 0.002747 -0.005141 0.04791 11.36434 6.45294 -0.001747 -0.002747 -0.005141 0.04791 4.69126 6.45294 -0.001747 0.002747 -0.005141 10.83170 4.51019 10.98673 -0.006579 0.006062 0.005220 10.83170 11.54541 10.98673 -0.006579 -0.006062 0.005220 0.89215 12.53799 10.98673 -0.006579 0.006062 0.005220 0.89215 3.51761 10.98673 -0.006579 -0.006062 0.005220 ----------------------------------------------------------------------------------- total drift: 0.026230 0.000000 0.076420 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0040875294 eV energy without entropy= -1361.0040875294 energy(sigma->0) = -1361.00408753 d Force = 0.7914111E-03[ 0.212E-03, 0.137E-02] d Energy = 0.8072698E-03-0.159E-04 d Force =-0.5805456E+01[-0.581E+01,-0.580E+01] d Ewald =-0.5805457E+01 0.869E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6351321E-03 (-0.1134133E-01) number of electron 1119.9999992 magnetization augmentation part 69.8530534 magnetization free energy = -0.134287169755E+04 energy without entropy= -0.134287169755E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2211381E-03 (-0.3025445E-03) number of electron 1119.9999992 magnetization augmentation part 69.8532765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9564 0.9564 free energy = -0.134287191869E+04 energy without entropy= -0.134287191869E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2496390E-04 (-0.9648021E-05) number of electron 1119.9999992 magnetization augmentation part 69.8531150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3127 1.0338 1.5917 free energy = -0.134287189372E+04 energy without entropy= -0.134287189372E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.3659166E-05 (-0.7752184E-05) number of electron 1119.9999992 magnetization augmentation part 69.8531150 magnetization free energy = -0.134287189006E+04 energy without entropy= -0.134287189006E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5152 2 -38.5152 3 -39.6036 4 -39.6036 5 -39.2018 6 -39.2018 7 -39.5740 8 -39.5740 9 -38.3025 10 -38.3025 11 -38.3025 12 -38.3025 13 -39.7945 14 -39.7945 15 -39.7945 16 -39.7945 17 -98.0241 18 -98.0241 19 -98.0241 20 -98.0241 21 -98.9805 22 -98.9805 23 -98.9805 24 -98.9805 25 -98.9376 26 -98.9376 27 -98.9376 28 -98.9376 29 -97.7794 30 -97.7794 31 -97.7794 32 -97.7794 33 -95.3721 34 -95.3721 35 -95.3721 36 -95.3721 37 -96.5920 38 -96.5920 39 -97.2609 40 -97.2609 41 -97.9528 42 -97.9528 43 -97.9880 44 -97.9880 45 -96.5956 46 -96.5956 47 -96.5956 48 -96.5956 49 -77.2455 50 -77.2455 51 -77.2455 52 -77.2455 53 -77.5475 54 -77.5475 55 -77.5475 56 -77.5475 57 -77.3934 58 -77.3934 59 -77.3934 60 -77.3934 61 -77.7734 62 -77.7734 63 -77.7734 64 -77.7734 65 -79.2945 66 -79.2945 67 -77.6576 68 -77.6576 69 -77.6576 70 -77.6576 71 -78.9853 72 -78.9853 73 -78.9853 74 -78.9853 75 -78.4144 76 -78.4144 77 -78.4144 78 -78.4144 79 -78.2056 80 -78.2056 81 -78.2056 82 -78.2056 83 -78.4255 84 -78.4255 85 -78.4255 86 -78.4255 87 -78.6036 88 -78.6036 89 -78.6036 90 -78.6036 91 -78.5473 92 -78.5473 93 -78.5473 94 -78.5473 95 -77.6214 96 -77.6214 97 -77.6214 98 -77.6214 99 -77.5323 100 -77.5323 101 -77.5323 102 -77.5323 103 -78.7217 104 -78.7217 105 -78.7217 106 -78.7217 107 -78.7110 108 -78.7110 109 -78.7110 110 -78.7110 111 -77.2330 112 -77.2330 113 -77.2330 114 -77.2330 115 -80.1970 116 -80.1970 117 -79.1841 118 -79.1841 119 -78.2151 120 -78.2151 121 -78.8090 122 -78.8090 123 -78.6379 124 -78.6379 125 -78.6379 126 -78.6379 127 -79.4048 128 -79.4048 129 -79.4048 130 -79.4048 131 -79.7525 132 -79.7525 133 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3.95753 7.16640 0.002365 0.007830 -0.006875 14.70832 12.09807 7.16640 0.002365 -0.007830 -0.006875 4.76877 11.98533 7.16640 0.002365 0.007830 -0.006875 4.76877 4.07027 7.16640 0.002365 -0.007830 -0.006875 9.98749 3.33641 6.45286 -0.001967 -0.001929 -0.005289 9.98749 12.71919 6.45286 -0.001967 0.001929 -0.005289 0.04794 11.36421 6.45286 -0.001967 -0.001929 -0.005289 0.04794 4.69139 6.45286 -0.001967 0.001929 -0.005289 10.83160 4.51019 10.98655 -0.006545 0.004759 0.003597 10.83160 11.54541 10.98655 -0.006545 -0.004759 0.003597 0.89205 12.53799 10.98655 -0.006545 0.004759 0.003597 0.89205 3.51761 10.98655 -0.006545 -0.004759 0.003597 ----------------------------------------------------------------------------------- total drift: 0.000447 0.000000 0.084027 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0052572161 eV energy without entropy= -1361.0052572161 energy(sigma->0) = -1361.00525722 d Force = 0.1147573E-02[ 0.885E-03, 0.141E-02] d Energy = 0.1169687E-02-0.221E-04 d Force =-0.4671846E+01[-0.467E+01,-0.467E+01] d Ewald =-0.4671846E+01-0.422E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001170 1 .order -0.001148 -0.001411 -0.000885 (g-gl).g = 0.500E-02 g.g = 0.559E-02 gl.gl = 0.684E-02 g(Force) = 0.559E-02 g(Stress)= 0.000E+00 ortho = 0.693E-03 gamma = 0.73141 trial = 0.23146 opt step = 0.62057 (harmonic = 0.62057) maximal distance =0.00207544 next E = -1361.005979 (d E = -0.00189) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2231626E-03 (-0.3216096E-01) number of electron 1119.9999993 magnetization augmentation part 69.8522046 magnetization free energy = -0.134287167056E+04 energy without entropy= -0.134287167056E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6087495E-03 (-0.8715904E-03) number of electron 1119.9999993 magnetization augmentation part 69.8525637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9534 0.9534 free energy = -0.134287227931E+04 energy without entropy= -0.134287227931E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7414882E-04 (-0.3098610E-04) number of electron 1119.9999993 magnetization augmentation part 69.8523161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3045 1.0313 1.5777 free energy = -0.134287220516E+04 energy without entropy= -0.134287220516E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1476987E-04 (-0.2492468E-04) number of electron 1119.9999993 magnetization augmentation part 69.8521254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2013 1.8788 0.8626 0.8626 free energy = -0.134287219039E+04 energy without entropy= -0.134287219039E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4404719E-05 (-0.2812492E-05) number of electron 1119.9999993 magnetization augmentation part 69.8521254 magnetization free energy = -0.134287218599E+04 energy without entropy= -0.134287218599E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 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10.03970 4.92388 -0.008115 -0.010230 -0.007334 0.39076 6.01590 4.92388 -0.008115 0.010230 -0.007334 5.97463 2.92469 5.88180 0.002185 0.005413 0.001705 5.97463 13.13091 5.88180 0.002185 -0.005413 0.001705 15.91418 10.95249 5.88180 0.002185 0.005413 0.001705 15.91418 5.10311 5.88180 0.002185 -0.005413 0.001705 13.50927 2.61211 8.06692 0.005232 0.002238 0.021746 13.50927 13.44349 8.06692 0.005232 -0.002238 0.021746 3.56972 10.63991 8.06692 0.005232 0.002238 0.021746 3.56972 5.41569 8.06692 0.005232 -0.002238 0.021746 17.39635 -0.00000 10.35906 0.006765 0.000000 0.003165 7.45680 8.02780 10.35906 0.006765 0.000000 0.003165 8.69744 -0.00000 13.19340 0.006922 0.000000 -0.005369 18.63699 8.02780 13.19340 0.006922 0.000000 -0.005369 9.84436 -0.00000 14.29157 -0.003390 0.000000 -0.001890 19.78391 8.02780 14.29157 -0.003390 0.000000 -0.001890 8.36124 -0.00000 3.50362 -0.006837 0.000000 -0.010944 18.30079 8.02780 3.50362 -0.006837 0.000000 -0.010944 11.95704 -0.00000 8.56835 -0.012749 0.000000 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7.00048 5.49925 3.19030 -0.007678 0.013957 0.005862 7.00048 10.55635 3.19030 -0.007678 -0.013957 0.005862 16.94003 13.52705 3.19030 -0.007678 0.013957 0.005862 16.94003 2.52855 3.19030 -0.007678 -0.013957 0.005862 10.63148 6.72376 12.24763 0.014192 -0.001142 -0.006379 10.63148 9.33184 12.24763 0.014192 0.001142 -0.006379 0.69193 14.75156 12.24763 0.014192 -0.001142 -0.006379 0.69193 1.30404 12.24763 0.014192 0.001142 -0.006379 8.66123 1.99794 8.33278 0.002422 -0.002509 0.001638 8.66123 14.05766 8.33278 0.002422 0.002509 0.001638 18.60078 10.02574 8.33278 0.002422 -0.002509 0.001638 18.60078 6.02986 8.33278 0.002422 0.002509 0.001638 11.19091 1.53162 4.86575 -0.006163 0.002798 0.006005 11.19091 14.52398 4.86575 -0.006163 -0.002798 0.006005 1.25136 9.55942 4.86575 -0.006163 0.002798 0.006005 1.25136 6.49618 4.86575 -0.006163 -0.002798 0.006005 9.96630 1.18861 7.83278 -0.000100 0.009152 0.000747 9.96630 14.86699 7.83278 -0.000100 -0.009152 0.000747 0.02675 9.21641 7.83278 -0.000100 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13.18749 8.83945 0.005932 0.013175 -0.016043 2.96951 10.89591 8.83945 0.005932 -0.013175 -0.016043 2.96951 5.15969 8.83945 0.005932 0.013175 -0.016043 16.45758 -0.00000 10.05348 0.001741 0.000000 -0.000105 6.51803 8.02780 10.05348 0.001741 0.000000 -0.000105 17.42080 -0.00000 11.34838 0.014834 0.000000 -0.009096 7.48125 8.02780 11.34838 0.014834 0.000000 -0.009096 19.73767 -0.00000 6.91822 -0.002497 0.000000 0.005915 9.79812 8.02780 6.91822 -0.002497 0.000000 0.005915 10.76812 -0.00000 11.65501 0.012917 0.000000 -0.000070 0.82857 8.02780 11.65501 0.012917 0.000000 -0.000070 14.70822 3.95763 7.16600 0.003269 0.001773 -0.002182 14.70822 12.09797 7.16600 0.003269 -0.001773 -0.002182 4.76867 11.98543 7.16600 0.003269 0.001773 -0.002182 4.76867 4.07017 7.16600 0.003269 -0.001773 -0.002182 9.98754 3.33618 6.45274 -0.002464 -0.000313 -0.006214 9.98754 12.71942 6.45274 -0.002464 0.000313 -0.006214 0.04799 11.36398 6.45274 -0.002464 -0.000313 -0.006214 0.04799 4.69162 6.45274 -0.002464 0.000313 -0.006214 10.83142 4.51019 10.98625 -0.006466 0.002444 0.000934 10.83142 11.54541 10.98625 -0.006466 -0.002444 0.000934 0.89187 12.53799 10.98625 -0.006466 0.002444 0.000934 0.89187 3.51761 10.98625 -0.006466 -0.002444 0.000934 ----------------------------------------------------------------------------------- total drift: 0.022727 0.000000 0.067268 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0061272561 eV energy without entropy= -1361.0061272561 energy(sigma->0) = -1361.00612726 d Force = 0.8530113E-03[ 0.219E-03, 0.149E-02] d Energy = 0.8700400E-03-0.170E-04 d Force =-0.7851941E+01[-0.785E+01,-0.785E+01] d Ewald =-0.7851939E+01-0.230E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.7976542E-04 (-0.1528865E-01) number of electron 1119.9999993 magnetization augmentation part 69.8548051 magnetization free energy = -0.134287211063E+04 energy without entropy= -0.134287211063E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3247535E-03 (-0.3962635E-03) number of electron 1119.9999993 magnetization augmentation part 69.8542181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0685 1.0685 free energy = -0.134287243538E+04 energy without entropy= -0.134287243538E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3190966E-04 (-0.1120981E-04) number of electron 1119.9999993 magnetization augmentation part 69.8544231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4185 1.0597 1.7773 free energy = -0.134287240347E+04 energy without entropy= -0.134287240347E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4528192E-05 (-0.6778497E-05) number of electron 1119.9999993 magnetization augmentation part 69.8544231 magnetization free energy = -0.134287239894E+04 energy without entropy= -0.134287239894E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5121 2 -38.5121 3 -39.6029 4 -39.6029 5 -39.2039 6 -39.2039 7 -39.5754 8 -39.5754 9 -38.3003 10 -38.3003 11 -38.3003 12 -38.3003 13 -39.7956 14 -39.7956 15 -39.7956 16 -39.7956 17 -98.0248 18 -98.0248 19 -98.0248 20 -98.0248 21 -98.9786 22 -98.9786 23 -98.9786 24 -98.9786 25 -98.9396 26 -98.9396 27 -98.9396 28 -98.9396 29 -97.7776 30 -97.7776 31 -97.7776 32 -97.7776 33 -95.3717 34 -95.3717 35 -95.3717 36 -95.3717 37 -96.5913 38 -96.5913 39 -97.2585 40 -97.2585 41 -97.9542 42 -97.9542 43 -97.9890 44 -97.9890 45 -96.5979 46 -96.5979 47 -96.5979 48 -96.5979 49 -77.2502 50 -77.2502 51 -77.2502 52 -77.2502 53 -77.5431 54 -77.5431 55 -77.5431 56 -77.5431 57 -77.3916 58 -77.3916 59 -77.3916 60 -77.3916 61 -77.7739 62 -77.7739 63 -77.7739 64 -77.7739 65 -79.2898 66 -79.2898 67 -77.6607 68 -77.6607 69 -77.6607 70 -77.6607 71 -78.9853 72 -78.9853 73 -78.9853 74 -78.9853 75 -78.4182 76 -78.4182 77 -78.4182 78 -78.4182 79 -78.1999 80 -78.1999 81 -78.1999 82 -78.1999 83 -78.4231 84 -78.4231 85 -78.4231 86 -78.4231 87 -78.6029 88 -78.6029 89 -78.6029 90 -78.6029 91 -78.5527 92 -78.5527 93 -78.5527 94 -78.5527 95 -77.6233 96 -77.6233 97 -77.6233 98 -77.6233 99 -77.5375 100 -77.5375 101 -77.5375 102 -77.5375 103 -78.7190 104 -78.7190 105 -78.7190 106 -78.7190 107 -78.7122 108 -78.7122 109 -78.7122 110 -78.7122 111 -77.2275 112 -77.2275 113 -77.2275 114 -77.2275 115 -80.1957 116 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-0.006109 -0.000000 0.004742 10.76847 -0.00000 11.65476 0.014802 -0.000000 0.006004 0.82892 8.02780 11.65476 0.014802 -0.000000 0.006004 14.70821 3.95771 7.16575 0.002239 -0.001398 0.001417 14.70821 12.09789 7.16575 0.002239 0.001398 0.001417 4.76866 11.98551 7.16575 0.002239 -0.001398 0.001417 4.76866 4.07009 7.16575 0.002239 0.001398 0.001417 9.98754 3.33606 6.45258 -0.002213 0.001842 -0.003285 9.98754 12.71954 6.45258 -0.002213 -0.001842 -0.003285 0.04799 11.36386 6.45258 -0.002213 0.001842 -0.003285 0.04799 4.69174 6.45258 -0.002213 -0.001842 -0.003285 10.83123 4.51023 10.98610 -0.004346 -0.001744 -0.000677 10.83123 11.54537 10.98610 -0.004346 0.001744 -0.000677 0.89168 12.53803 10.98610 -0.004346 -0.001744 -0.000677 0.89168 3.51757 10.98610 -0.004346 0.001744 -0.000677 ----------------------------------------------------------------------------------- total drift: 0.028079 -0.000000 0.064905 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0070171144 eV energy without entropy= -1361.0070171144 energy(sigma->0) = -1361.00701711 d Force = 0.8638104E-03[ 0.550E-03, 0.118E-02] d Energy = 0.8898583E-03-0.260E-04 d Force =-0.6742319E+01[-0.674E+01,-0.674E+01] d Ewald =-0.6742321E+01 0.118E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000890 1 .order -0.000864 -0.001177 -0.000550 (g-gl).g = 0.384E-02 g.g = 0.342E-02 gl.gl = 0.559E-02 g(Force) = 0.342E-02 g(Stress)= 0.000E+00 ortho = 0.563E-03 gamma = 0.68678 trial = 0.30928 opt step = 0.58049 (harmonic = 0.58049) maximal distance =0.00205087 next E = -1361.007232 (d E = -0.00111) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5049928E-03 (-0.1181765E-01) number of electron 1119.9999994 magnetization augmentation part 69.8568790 magnetization free energy = -0.134287189848E+04 energy without entropy= -0.134287189848E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2459324E-03 (-0.3090894E-03) number of electron 1119.9999994 magnetization augmentation part 69.8562761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0813 1.0813 free energy = -0.134287214441E+04 energy without entropy= -0.134287214441E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2574164E-04 (-0.9120782E-05) number of electron 1119.9999994 magnetization augmentation part 69.8564767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 1.0508 1.7783 free energy = -0.134287211867E+04 energy without entropy= -0.134287211867E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3984707E-05 (-0.5359183E-05) number of electron 1119.9999994 magnetization augmentation part 69.8564767 magnetization free energy = -0.134287211468E+04 energy without entropy= -0.134287211468E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5115 2 -38.5115 3 -39.6052 4 -39.6052 5 -39.2050 6 -39.2050 7 -39.5747 8 -39.5747 9 -38.2988 10 -38.2988 11 -38.2988 12 -38.2988 13 -39.7969 14 -39.7969 15 -39.7969 16 -39.7969 17 -98.0242 18 -98.0242 19 -98.0242 20 -98.0242 21 -98.9785 22 -98.9785 23 -98.9785 24 -98.9785 25 -98.9406 26 -98.9406 27 -98.9406 28 -98.9406 29 -97.7759 30 -97.7759 31 -97.7759 32 -97.7759 33 -95.3709 34 -95.3709 35 -95.3709 36 -95.3709 37 -96.5915 38 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15.93404 6.09099 5.91614 -0.003719 -0.009400 -0.000992 13.94272 1.78264 8.39715 -0.005853 -0.004976 -0.001934 13.94272 14.27296 8.39715 -0.005853 0.004976 -0.001934 4.00317 9.81044 8.39715 -0.005853 -0.004976 -0.001934 4.00317 6.24516 8.39715 -0.005853 0.004976 -0.001934 6.90658 3.26634 5.94218 0.003904 0.002878 -0.006721 6.90658 12.78926 5.94218 0.003904 -0.002878 -0.006721 16.84613 11.29414 5.94218 0.003904 0.002878 -0.006721 16.84613 4.76146 5.94218 0.003904 -0.002878 -0.006721 12.90860 2.86754 8.83911 0.001743 -0.009851 -0.000951 12.90860 13.18806 8.83911 0.001743 0.009851 -0.000951 2.96905 10.89534 8.83911 0.001743 -0.009851 -0.000951 2.96905 5.16026 8.83911 0.001743 0.009851 -0.000951 16.45830 -0.00000 10.05374 -0.000960 -0.000000 -0.001315 6.51875 8.02780 10.05374 -0.000960 -0.000000 -0.001315 17.42183 -0.00000 11.34847 0.013063 -0.000000 -0.006912 7.48228 8.02780 11.34847 0.013063 -0.000000 -0.006912 19.73873 -0.00000 6.91863 -0.008872 -0.000000 0.004189 9.79918 8.02780 6.91863 -0.008872 -0.000000 0.004189 10.76878 -0.00000 11.65455 0.016066 -0.000000 0.011362 0.82923 8.02780 11.65455 0.016066 -0.000000 0.011362 14.70821 3.95778 7.16553 0.001374 -0.004020 0.004892 14.70821 12.09782 7.16553 0.001374 0.004020 0.004892 4.76866 11.98558 7.16553 0.001374 -0.004020 0.004892 4.76866 4.07002 7.16553 0.001374 0.004020 0.004892 9.98753 3.33595 6.45244 -0.002068 0.003793 -0.000490 9.98753 12.71965 6.45244 -0.002068 -0.003793 -0.000490 0.04798 11.36375 6.45244 -0.002068 0.003793 -0.000490 0.04798 4.69185 6.45244 -0.002068 -0.003793 -0.000490 10.83106 4.51026 10.98597 -0.002537 -0.005267 -0.001958 10.83106 11.54534 10.98597 -0.002537 0.005267 -0.001958 0.89151 12.53806 10.98597 -0.002537 -0.005267 -0.001958 0.89151 3.51754 10.98597 -0.002537 0.005267 -0.001958 ----------------------------------------------------------------------------------- total drift: 0.034524 0.000000 0.074097 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0073262505 eV energy without entropy= -1361.0073262505 energy(sigma->0) = -1361.00732625 d Force = 0.2663532E-03[ 0.503E-04, 0.482E-03] d Energy = 0.3091361E-03-0.428E-04 d Force =-0.5911667E+01[-0.591E+01,-0.591E+01] d Ewald =-0.5911666E+01-0.153E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4349748E-04 (-0.8421803E-02) number of electron 1119.9999994 magnetization augmentation part 69.8578590 magnetization free energy = -0.134287216216E+04 energy without entropy= -0.134287216216E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1745530E-03 (-0.2007974E-03) number of electron 1119.9999994 magnetization augmentation part 69.8575364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9918 0.9918 free energy = -0.134287233672E+04 energy without entropy= -0.134287233672E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1152598E-04 (-0.4077223E-05) number of electron 1119.9999994 magnetization augmentation part 69.8575594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4903 1.0492 1.9313 free energy = -0.134287232519E+04 energy without entropy= -0.134287232519E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.7717317E-06 (-0.3189530E-05) number of electron 1119.9999994 magnetization augmentation part 69.8575594 magnetization free energy = -0.134287232442E+04 energy without entropy= -0.134287232442E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5113 2 -38.5113 3 -39.6059 4 -39.6059 5 -39.2051 6 -39.2051 7 -39.5746 8 -39.5746 9 -38.2983 10 -38.2983 11 -38.2983 12 -38.2983 13 -39.7977 14 -39.7977 15 -39.7977 16 -39.7977 17 -98.0240 18 -98.0240 19 -98.0240 20 -98.0240 21 -98.9783 22 -98.9783 23 -98.9783 24 -98.9783 25 -98.9416 26 -98.9416 27 -98.9416 28 -98.9416 29 -97.7752 30 -97.7752 31 -97.7752 32 -97.7752 33 -95.3703 34 -95.3703 35 -95.3703 36 -95.3703 37 -96.5913 38 -96.5913 39 -97.2593 40 -97.2593 41 -97.9550 42 -97.9550 43 -97.9919 44 -97.9919 45 -96.5978 46 -96.5978 47 -96.5978 48 -96.5978 49 -77.2475 50 -77.2475 51 -77.2475 52 -77.2475 53 -77.5422 54 -77.5422 55 -77.5422 56 -77.5422 57 -77.3886 58 -77.3886 59 -77.3886 60 -77.3886 61 -77.7733 62 -77.7733 63 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8.39699 -0.004464 0.004951 -0.000203 6.90658 3.26653 5.94199 0.003655 0.002737 -0.006166 6.90658 12.78907 5.94199 0.003655 -0.002737 -0.006166 16.84613 11.29433 5.94199 0.003655 0.002737 -0.006166 16.84613 4.76127 5.94199 0.003655 -0.002737 -0.006166 12.90844 2.86726 8.83898 0.001375 -0.008541 0.002785 12.90844 13.18834 8.83898 0.001375 0.008541 0.002785 2.96889 10.89506 8.83898 0.001375 -0.008541 0.002785 2.96889 5.16054 8.83898 0.001375 0.008541 0.002785 16.45855 -0.00000 10.05382 0.003094 0.000000 -0.000302 6.51900 8.02780 10.05382 0.003094 -0.000000 -0.000302 17.42231 -0.00000 11.34846 0.012428 -0.000000 -0.002834 7.48276 8.02780 11.34846 0.012428 0.000000 -0.002834 19.73906 -0.00000 6.91881 -0.011438 0.000000 0.003315 9.79951 8.02780 6.91881 -0.011438 0.000000 0.003315 10.76914 -0.00000 11.65446 0.013073 0.000000 0.013454 0.82959 8.02780 11.65446 0.013073 0.000000 0.013454 14.70821 3.95780 7.16540 0.001528 -0.005519 0.006553 14.70821 12.09780 7.16540 0.001528 0.005519 0.006553 4.76866 11.98560 7.16540 0.001528 -0.005519 0.006553 4.76866 4.07000 7.16540 0.001528 0.005519 0.006553 9.98751 3.33589 6.45232 -0.002573 0.003978 0.000705 9.98751 12.71971 6.45232 -0.002573 -0.003978 0.000705 0.04796 11.36369 6.45232 -0.002573 0.003978 0.000705 0.04796 4.69191 6.45232 -0.002573 -0.003978 0.000705 10.83091 4.51025 10.98585 -0.001175 -0.007067 -0.003025 10.83091 11.54535 10.98585 -0.001175 0.007067 -0.003025 0.89136 12.53805 10.98585 -0.001175 -0.007067 -0.003025 0.89136 3.51755 10.98585 -0.001175 0.007067 -0.003025 ----------------------------------------------------------------------------------- total drift: 0.028239 -0.000000 0.093491 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0080510374 eV energy without entropy= -1361.0080510374 energy(sigma->0) = -1361.00805104 d Force = 0.6878449E-03[ 0.612E-03, 0.764E-03] d Energy = 0.7247869E-03-0.369E-04 d Force =-0.5331334E+01[-0.533E+01,-0.533E+01] d Ewald =-0.5331334E+01-0.376E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000725 1 .order -0.000688 -0.000764 -0.000612 (g-gl).g = 0.467E-02 g.g = 0.464E-02 gl.gl = 0.342E-02 g(Force) = 0.464E-02 g(Stress)= 0.000E+00 ortho = 0.186E-03 gamma = 1.36487 trial = 0.15626 opt step = 0.62504 (harmonic = 0.78313) maximal distance =0.00356944 next E = -1361.009241 (d E = -0.00191) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1700017E-02 (-0.7572904E-01) number of electron 1119.9999995 magnetization augmentation part 69.8614836 magnetization free energy = -0.134287062518E+04 energy without entropy= -0.134287062518E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1571858E-02 (-0.1792540E-02) number of electron 1119.9999995 magnetization augmentation part 69.8606894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0050 1.0050 free energy = -0.134287219703E+04 energy without entropy= -0.134287219703E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1135360E-03 (-0.4063470E-04) number of electron 1119.9999995 magnetization augmentation part 69.8606453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 1.0499 1.9337 free energy = -0.134287208350E+04 energy without entropy= -0.134287208350E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2451647E-04 (-0.3027958E-04) number of electron 1119.9999995 magnetization augmentation part 69.8608941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3408 2.1166 0.9529 0.9529 free energy = -0.134287205898E+04 energy without entropy= -0.134287205898E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1549153E-05 (-0.4928419E-05) number of electron 1119.9999995 magnetization augmentation part 69.8608941 magnetization free energy = -0.134287205743E+04 energy without entropy= -0.134287205743E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5114 2 -38.5114 3 -39.6057 4 -39.6057 5 -39.2045 6 -39.2045 7 -39.5753 8 -39.5753 9 -38.2983 10 -38.2983 11 -38.2983 12 -38.2983 13 -39.7987 14 -39.7987 15 -39.7987 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0.003211 0.012422 -0.006390 ----------------------------------------------------------------------------------- total drift: 0.032489 0.000000 0.098300 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0093281741 eV energy without entropy= -1361.0093281741 energy(sigma->0) = -1361.00932817 d Force = 0.1235695E-02[ 0.637E-03, 0.183E-02] d Energy = 0.1277137E-02-0.414E-04 d Force =-0.1598846E+02[-0.160E+02,-0.160E+02] d Ewald =-0.1598846E+02-0.842E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1034667E-01 (-0.3021707E+00) number of electron 1119.9999997 magnetization augmentation part 69.8684638 magnetization free energy = -0.134286171232E+04 energy without entropy= -0.134286171232E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6320480E-02 (-0.7153366E-02) number of electron 1119.9999997 magnetization augmentation part 69.8671201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0046 1.0046 free energy = -0.134286803279E+04 energy without entropy= -0.134286803279E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4554906E-03 (-0.1616103E-03) number of electron 1119.9999997 magnetization augmentation part 69.8667970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4927 1.0484 1.9370 free energy = -0.134286757730E+04 energy without entropy= -0.134286757730E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1097681E-03 (-0.1186779E-03) number of electron 1119.9999997 magnetization augmentation part 69.8672096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 2.1209 0.9586 0.9586 free energy = -0.134286746754E+04 energy without entropy= -0.134286746754E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6831702E-05 (-0.2091497E-04) number of electron 1119.9999997 magnetization augmentation part 69.8670369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3586 2.5144 1.0659 1.0659 0.7883 free energy = -0.134286746070E+04 energy without entropy= -0.134286746070E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2019297E-05 (-0.5230003E-05) number of electron 1119.9999997 magnetization augmentation part 69.8670369 magnetization free energy = -0.134286746272E+04 energy without entropy= -0.134286746272E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5118 2 -38.5118 3 -39.6049 4 -39.6049 5 -39.2030 6 -39.2030 7 -39.5770 8 -39.5770 9 -38.2984 10 -38.2984 11 -38.2984 12 -38.2984 13 -39.8006 14 -39.8006 15 -39.8006 16 -39.8006 17 -98.0260 18 -98.0260 19 -98.0260 20 -98.0260 21 -98.9755 22 -98.9755 23 -98.9755 24 -98.9755 25 -98.9469 26 -98.9469 27 -98.9469 28 -98.9469 29 -97.7697 30 -97.7697 31 -97.7697 32 -97.7697 33 -95.3671 34 -95.3671 35 -95.3671 36 -95.3671 37 -96.5850 38 -96.5850 39 -97.2638 40 -97.2638 41 -97.9510 42 -97.9510 43 -98.0025 44 -98.0025 45 -96.5978 46 -96.5978 47 -96.5978 48 -96.5978 49 -77.2433 50 -77.2433 51 -77.2433 52 -77.2433 53 -77.5486 54 -77.5486 55 -77.5486 56 -77.5486 57 -77.3915 58 -77.3915 59 -77.3915 60 -77.3915 61 -77.7774 62 -77.7774 63 -77.7774 64 -77.7774 65 -79.2789 66 -79.2789 67 -77.6582 68 -77.6582 69 -77.6582 70 -77.6582 71 -78.9772 72 -78.9772 73 -78.9772 74 -78.9772 75 -78.4236 76 -78.4236 77 -78.4236 78 -78.4236 79 -78.2230 80 -78.2230 81 -78.2230 82 -78.2230 83 -78.4346 84 -78.4346 85 -78.4346 86 -78.4346 87 -78.5865 88 -78.5865 89 -78.5865 90 -78.5865 91 -78.5525 92 -78.5525 93 -78.5525 94 -78.5525 95 -77.6284 96 -77.6284 97 -77.6284 98 -77.6284 99 -77.5391 100 -77.5391 101 -77.5391 102 -77.5391 103 -78.7089 104 -78.7089 105 -78.7089 106 -78.7089 107 -78.7233 108 -78.7233 109 -78.7233 110 -78.7233 111 -77.2065 112 -77.2065 113 -77.2065 114 -77.2065 115 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-43.0927 193 -43.0662 194 -43.0662 195 -43.0662 196 -43.0662 197 -40.6562 198 -40.6562 199 -40.6562 200 -40.6562 201 -43.8822 202 -43.8822 203 -43.8822 204 -43.8822 205 -42.5191 206 -42.5191 207 -42.5191 208 -42.5191 209 -41.3722 210 -41.3722 211 -41.3722 212 -41.3722 213 -43.1773 214 -43.1773 215 -43.1773 216 -43.1773 217 -42.0607 218 -42.0607 219 -42.0607 220 -42.0607 221 -42.9372 222 -42.9372 223 -42.9372 224 -42.9372 225 -42.7887 226 -42.7887 227 -42.7887 228 -42.7887 229 -41.9535 230 -41.9535 231 -41.9535 232 -41.9535 233 -42.6818 234 -42.6818 235 -42.6818 236 -42.6818 237 -41.3186 238 -41.3186 239 -41.3186 240 -41.3186 241 -41.9477 242 -41.9477 243 -41.5981 244 -41.5981 245 -42.6568 246 -42.6568 247 -42.4669 248 -42.4669 249 -42.9048 250 -42.9048 251 -42.9048 252 -42.9048 253 -43.4865 254 -43.4865 255 -43.4865 256 -43.4865 257 -42.9198 258 -42.9198 259 -42.9198 260 -42.9198 E-fermi : -2.2665 XC(G=0): -3.6774 alpha+bet : -2.8951 Fermi energy: -2.2665217749 k-point 1 : 0.0000 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99 -22.6284 2.00000 100 -22.6284 2.00000 101 -22.3399 2.00000 102 -22.3396 2.00000 103 -22.2626 2.00000 104 -22.2623 2.00000 105 -22.2466 2.00000 106 -22.2460 2.00000 107 -22.2146 2.00000 108 -22.2132 2.00000 109 -22.1801 2.00000 110 -22.1793 2.00000 111 -22.1548 2.00000 112 -22.1531 2.00000 113 -22.0397 2.00000 114 -22.0381 2.00000 115 -22.0305 2.00000 116 -22.0303 2.00000 117 -22.0235 2.00000 118 -22.0212 2.00000 119 -21.9550 2.00000 120 -21.9541 2.00000 121 -21.7118 2.00000 122 -21.7117 2.00000 123 -21.7104 2.00000 124 -21.7104 2.00000 125 -17.5863 2.00000 126 -17.5862 2.00000 127 -17.5334 2.00000 128 -17.5333 2.00000 129 -16.9011 2.00000 130 -16.9011 2.00000 131 -16.3880 2.00000 132 -16.3879 2.00000 133 -16.2781 2.00000 134 -16.2779 2.00000 135 -16.1489 2.00000 136 -16.1489 2.00000 137 -16.0866 2.00000 138 -16.0866 2.00000 139 -16.0832 2.00000 140 -16.0832 2.00000 141 -16.0243 2.00000 142 -16.0242 2.00000 143 -16.0055 2.00000 144 -16.0055 2.00000 145 -15.9499 2.00000 146 -15.9499 2.00000 147 -15.8515 2.00000 148 -15.8515 2.00000 149 -15.8454 2.00000 150 -15.8454 2.00000 151 -15.8272 2.00000 152 -15.8271 2.00000 153 -15.8005 2.00000 154 -15.8004 2.00000 155 -15.7072 2.00000 156 -15.7071 2.00000 157 -15.6476 2.00000 158 -15.6474 2.00000 159 -15.6304 2.00000 160 -15.6303 2.00000 161 -15.4912 2.00000 162 -15.4912 2.00000 163 -15.3800 2.00000 164 -15.3800 2.00000 165 -15.3459 2.00000 166 -15.3458 2.00000 167 -15.2091 2.00000 168 -15.2085 2.00000 169 -15.0979 2.00000 170 -15.0976 2.00000 171 -14.8126 2.00000 172 -14.8125 2.00000 173 -14.6603 2.00000 174 -14.6599 2.00000 175 -14.6229 2.00000 176 -14.6228 2.00000 177 -14.6160 2.00000 178 -14.6158 2.00000 179 -14.6137 2.00000 180 -14.6134 2.00000 181 -14.5442 2.00000 182 -14.5436 2.00000 183 -14.5390 2.00000 184 -14.5387 2.00000 185 -14.3592 2.00000 186 -14.3586 2.00000 187 -14.3459 2.00000 188 -14.3455 2.00000 189 -13.4270 2.00000 190 -13.4175 2.00000 191 -13.1990 2.00000 192 -13.1857 2.00000 193 -13.1764 2.00000 194 -13.1545 2.00000 195 -12.9488 2.00000 196 -12.9151 2.00000 197 -12.5700 2.00000 198 -12.5635 2.00000 199 -12.4564 2.00000 200 -12.4563 2.00000 201 -12.3979 2.00000 202 -12.3919 2.00000 203 -12.3898 2.00000 204 -12.3870 2.00000 205 -12.3688 2.00000 206 -12.3685 2.00000 207 -12.1608 2.00000 208 -12.1596 2.00000 209 -12.1465 2.00000 210 -12.1427 2.00000 211 -12.1056 2.00000 212 -12.1033 2.00000 213 -12.0884 2.00000 214 -12.0806 2.00000 215 -11.9815 2.00000 216 -11.9803 2.00000 217 -11.9470 2.00000 218 -11.9397 2.00000 219 -11.9328 2.00000 220 -11.9314 2.00000 221 -11.9109 2.00000 222 -11.9091 2.00000 223 -11.8006 2.00000 224 -11.7986 2.00000 225 -11.6291 2.00000 226 -11.6284 2.00000 227 -11.3859 2.00000 228 -11.3816 2.00000 229 -11.3649 2.00000 230 -11.3635 2.00000 231 -11.3087 2.00000 232 -11.3076 2.00000 233 -11.2981 2.00000 234 -11.2918 2.00000 235 -11.1130 2.00000 236 -11.1098 2.00000 237 -11.0941 2.00000 238 -11.0818 2.00000 239 -11.0570 2.00000 240 -11.0569 2.00000 241 -11.0433 2.00000 242 -11.0348 2.00000 243 -10.9816 2.00000 244 -10.9712 2.00000 245 -10.8873 2.00000 246 -10.8838 2.00000 247 -10.8118 2.00000 248 -10.8076 2.00000 249 -10.8029 2.00000 250 -10.7638 2.00000 251 -10.7572 2.00000 252 -10.7322 2.00000 253 -10.6749 2.00000 254 -10.6594 2.00000 255 -10.6350 2.00000 256 -10.6060 2.00000 257 -10.6027 2.00000 258 -10.5812 2.00000 259 -10.5609 2.00000 260 -10.5377 2.00000 261 -10.3854 2.00000 262 -10.3554 2.00000 263 -10.3532 2.00000 264 -10.3517 2.00000 265 -10.3228 2.00000 266 -10.3122 2.00000 267 -10.2377 2.00000 268 -10.2190 2.00000 269 -10.0902 2.00000 270 -10.0826 2.00000 271 -9.9999 2.00000 272 -9.9970 2.00000 273 -9.9434 2.00000 274 -9.9431 2.00000 275 -9.9242 2.00000 276 -9.9203 2.00000 277 -9.7318 2.00000 278 -9.7169 2.00000 279 -9.6824 2.00000 280 -9.6821 2.00000 281 -9.5901 2.00000 282 -9.5788 2.00000 283 -9.4644 2.00000 284 -9.4607 2.00000 285 -9.4089 2.00000 286 -9.4038 2.00000 287 -9.4029 2.00000 288 -9.4005 2.00000 289 -9.3768 2.00000 290 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-7.8960 2.00000 341 -7.7879 2.00000 342 -7.7868 2.00000 343 -7.6538 2.00000 344 -7.6133 2.00000 345 -7.5996 2.00000 346 -7.5683 2.00000 347 -7.4794 2.00000 348 -7.4688 2.00000 349 -7.4598 2.00000 350 -7.4290 2.00000 351 -7.3822 2.00000 352 -7.3756 2.00000 353 -7.3333 2.00000 354 -7.3282 2.00000 355 -7.2880 2.00000 356 -7.2532 2.00000 357 -7.2013 2.00000 358 -7.1758 2.00000 359 -7.1079 2.00000 360 -7.0979 2.00000 361 -7.0797 2.00000 362 -7.0737 2.00000 363 -7.0709 2.00000 364 -7.0674 2.00000 365 -7.0525 2.00000 366 -7.0368 2.00000 367 -7.0130 2.00000 368 -7.0007 2.00000 369 -6.9496 2.00000 370 -6.9336 2.00000 371 -6.9042 2.00000 372 -6.9009 2.00000 373 -6.8977 2.00000 374 -6.8803 2.00000 375 -6.8528 2.00000 376 -6.8488 2.00000 377 -6.8346 2.00000 378 -6.8274 2.00000 379 -6.8052 2.00000 380 -6.8048 2.00000 381 -6.7712 2.00000 382 -6.7639 2.00000 383 -6.7451 2.00000 384 -6.7220 2.00000 385 -6.6915 2.00000 386 -6.6856 2.00000 387 -6.6815 2.00000 388 -6.6794 2.00000 389 -6.6787 2.00000 390 -6.6494 2.00000 391 -6.6365 2.00000 392 -6.6354 2.00000 393 -6.6331 2.00000 394 -6.6223 2.00000 395 -6.6218 2.00000 396 -6.6167 2.00000 397 -6.6012 2.00000 398 -6.5703 2.00000 399 -6.4735 2.00000 400 -6.4714 2.00000 401 -6.4526 2.00000 402 -6.4441 2.00000 403 -6.4205 2.00000 404 -6.3901 2.00000 405 -6.3833 2.00000 406 -6.3719 2.00000 407 -6.3664 2.00000 408 -6.3631 2.00000 409 -6.3456 2.00000 410 -6.3297 2.00000 411 -6.2467 2.00000 412 -6.2076 2.00000 413 -6.1973 2.00000 414 -6.1834 2.00000 415 -6.1728 2.00000 416 -6.1635 2.00000 417 -6.1469 2.00000 418 -6.1270 2.00000 419 -6.0870 2.00000 420 -6.0523 2.00000 421 -6.0148 2.00000 422 -6.0035 2.00000 423 -5.9544 2.00000 424 -5.9237 2.00000 425 -5.9116 2.00000 426 -5.9031 2.00000 427 -5.9010 2.00000 428 -5.8739 2.00000 429 -5.8383 2.00000 430 -5.8374 2.00000 431 -5.8284 2.00000 432 -5.8096 2.00000 433 -5.8008 2.00000 434 -5.7927 2.00000 435 -5.7910 2.00000 436 -5.7690 2.00000 437 -5.7608 2.00000 438 -5.7596 2.00000 439 -5.7553 2.00000 440 -5.7460 2.00000 441 -5.7039 2.00000 442 -5.7023 2.00000 443 -5.6997 2.00000 444 -5.6918 2.00000 445 -5.6717 2.00000 446 -5.6545 2.00000 447 -5.6476 2.00000 448 -5.6401 2.00000 449 -5.6083 2.00000 450 -5.5987 2.00000 451 -5.5962 2.00000 452 -5.5944 2.00000 453 -5.5940 2.00000 454 -5.5931 2.00000 455 -5.5797 2.00000 456 -5.5753 2.00000 457 -5.5686 2.00000 458 -5.5652 2.00000 459 -5.5564 2.00000 460 -5.5539 2.00000 461 -5.5428 2.00000 462 -5.5153 2.00000 463 -5.5124 2.00000 464 -5.4948 2.00000 465 -5.4895 2.00000 466 -5.4849 2.00000 467 -5.4830 2.00000 468 -5.4673 2.00000 469 -5.4586 2.00000 470 -5.4443 2.00000 471 -5.4023 2.00000 472 -5.3997 2.00000 473 -5.3748 2.00000 474 -5.3612 2.00000 475 -5.3213 2.00000 476 -5.2851 2.00000 477 -5.2420 2.00000 478 -5.2142 2.00000 479 -5.2033 2.00000 480 -5.1720 2.00000 481 -5.1496 2.00000 482 -5.1410 2.00000 483 -5.1238 2.00000 484 -5.1084 2.00000 485 -5.0929 2.00000 486 -5.0870 2.00000 487 -5.0582 2.00000 488 -5.0478 2.00000 489 -5.0306 2.00000 490 -5.0242 2.00000 491 -4.9547 2.00000 492 -4.9498 2.00000 493 -4.9496 2.00000 494 -4.9444 2.00000 495 -4.9143 2.00000 496 -4.9007 2.00000 497 -4.8951 2.00000 498 -4.8939 2.00000 499 -4.8631 2.00000 500 -4.8521 2.00000 501 -4.8343 2.00000 502 -4.8276 2.00000 503 -4.8240 2.00000 504 -4.8154 2.00000 505 -4.7782 2.00000 506 -4.7716 2.00000 507 -4.7004 2.00000 508 -4.6670 2.00000 509 -4.6297 2.00000 510 -4.6090 2.00000 511 -4.5630 2.00000 512 -4.5593 2.00000 513 -4.4337 2.00000 514 -4.4334 2.00000 515 -4.4211 2.00000 516 -4.4207 2.00000 517 -4.3361 2.00000 518 -4.3213 2.00000 519 -4.2943 2.00000 520 -4.2905 2.00000 521 -4.2882 2.00000 522 -4.2799 2.00000 523 -4.2559 2.00000 524 -4.2415 2.00000 525 -4.2040 2.00000 526 -4.1932 2.00000 527 -4.1474 2.00000 528 -4.1437 2.00000 529 -4.0680 2.00000 530 -4.0647 2.00000 531 -4.0454 2.00000 532 -4.0352 2.00000 533 -3.9666 2.00000 534 -3.9626 2.00000 535 -3.9441 2.00000 536 -3.9291 2.00000 537 -3.9105 2.00000 538 -3.9103 2.00000 539 -3.9083 2.00000 540 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0.00000 592 2.3767 0.00000 593 2.4233 0.00000 594 2.4777 0.00000 595 2.5067 0.00000 596 2.5068 0.00000 597 2.5668 0.00000 598 2.5698 0.00000 599 2.5986 0.00000 600 2.6399 0.00000 601 2.7187 0.00000 602 2.7433 0.00000 603 2.8192 0.00000 604 2.8306 0.00000 605 2.8615 0.00000 606 2.8640 0.00000 607 2.9368 0.00000 608 2.9453 0.00000 609 2.9503 0.00000 610 2.9532 0.00000 611 2.9831 0.00000 612 3.0476 0.00000 613 3.0529 0.00000 614 3.0709 0.00000 615 3.0719 0.00000 616 3.0962 0.00000 617 3.1021 0.00000 618 3.1168 0.00000 619 3.1747 0.00000 620 3.1786 0.00000 621 3.1810 0.00000 622 3.2013 0.00000 623 3.2525 0.00000 624 3.2609 0.00000 625 3.2788 0.00000 626 3.2917 0.00000 627 3.3105 0.00000 628 3.3151 0.00000 629 3.3305 0.00000 630 3.3358 0.00000 631 3.3412 0.00000 632 3.3923 0.00000 633 3.3933 0.00000 634 3.4252 0.00000 635 3.4367 0.00000 636 3.4393 0.00000 637 3.4475 0.00000 638 3.4580 0.00000 639 3.4728 0.00000 640 3.4860 0.00000 641 3.5526 0.00000 642 3.5768 0.00000 643 3.5809 0.00000 644 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0078170833 eV energy without entropy= -1361.0078170833 energy(sigma->0) = -1361.00781708 d Force =-0.1545285E-02[-0.436E-02, 0.127E-02] d Energy =-0.1511091E-02-0.342E-04 d Force =-0.3195201E+02[-0.319E+02,-0.320E+02] d Ewald =-0.3195201E+02-0.595E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6405598E-03 (-0.1809255E+00) number of electron 1119.9999995 magnetization augmentation part 69.8612117 magnetization free energy = -0.134286810126E+04 energy without entropy= -0.134286810126E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3726574E-02 (-0.4221178E-02) number of electron 1119.9999995 magnetization augmentation part 69.8627756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9942 0.9942 free energy = -0.134287182784E+04 energy without entropy= -0.134287182784E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2696789E-03 (-0.9557323E-04) number of electron 1119.9999995 magnetization augmentation part 69.8624381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4929 1.0556 1.9303 free energy = -0.134287155816E+04 energy without entropy= -0.134287155816E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5656117E-04 (-0.7234275E-04) number of electron 1119.9999995 magnetization augmentation part 69.8619518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 2.1071 0.9486 0.9486 free energy = -0.134287150160E+04 energy without entropy= -0.134287150160E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8338247E-06 (-0.1217525E-04) number of electron 1119.9999995 magnetization augmentation part 69.8621345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 2.5081 1.0586 1.0586 0.7932 free energy = -0.134287150076E+04 energy without entropy= -0.134287150076E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2408793E-05 (-0.2985746E-05) number of electron 1119.9999995 magnetization augmentation part 69.8621345 magnetization free energy = -0.134287150317E+04 energy without entropy= -0.134287150317E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5114 2 -38.5114 3 -39.6056 4 -39.6056 5 -39.2042 6 -39.2042 7 -39.5763 8 -39.5763 9 -38.2985 10 -38.2985 11 -38.2985 12 -38.2985 13 -39.7996 14 -39.7996 15 -39.7996 16 -39.7996 17 -98.0256 18 -98.0256 19 -98.0256 20 -98.0256 21 -98.9773 22 -98.9773 23 -98.9773 24 -98.9773 25 -98.9446 26 -98.9446 27 -98.9446 28 -98.9446 29 -97.7736 30 -97.7736 31 -97.7736 32 -97.7736 33 -95.3689 34 -95.3689 35 -95.3689 36 -95.3689 37 -96.5875 38 -96.5875 39 -97.2621 40 -97.2621 41 -97.9540 42 -97.9540 43 -97.9991 44 -97.9991 45 -96.5981 46 -96.5981 47 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12.06827 13.05145 10.23507 -0.046700 -0.013649 -0.013559 2.12872 11.03195 10.23507 -0.046700 0.013649 -0.013559 2.12872 5.02365 10.23507 -0.046700 -0.013649 -0.013559 6.34632 5.37680 7.27370 0.008656 0.007235 -0.013428 6.34632 10.67880 7.27370 0.008656 -0.007235 -0.013428 16.28587 13.40460 7.27370 0.008656 0.007235 -0.013428 16.28587 2.65100 7.27370 0.008656 -0.007235 -0.013428 13.24123 5.31698 6.81832 0.012072 -0.003500 0.002308 13.24123 10.73862 6.81832 0.012072 0.003500 0.002308 3.30168 13.34478 6.81832 0.012072 -0.003500 0.002308 3.30168 2.71082 6.81832 0.012072 0.003500 0.002308 14.09795 2.76270 11.62654 0.042200 0.008444 0.002603 14.09795 13.29290 11.62654 0.042200 -0.008444 0.002603 4.15840 10.79050 11.62654 0.042200 0.008444 0.002603 4.15840 5.26510 11.62654 0.042200 -0.008444 0.002603 8.52920 -0.00000 4.46244 0.021388 -0.000000 -0.031487 18.46875 8.02780 4.46244 0.021388 -0.000000 -0.031487 11.29754 -0.00000 7.84932 -0.032309 -0.000000 -0.010028 1.35799 8.02780 7.84932 -0.032309 -0.000000 -0.010028 19.62474 -0.00000 8.94411 -0.063147 -0.000000 -0.008025 9.68519 8.02780 8.94411 -0.063147 -0.000000 -0.008025 19.87133 -0.00000 4.83192 0.001359 -0.000000 0.007920 9.93178 8.02780 4.83192 0.001359 -0.000000 0.007920 5.27979 3.02995 8.86119 -0.001700 0.003105 0.000017 5.27979 13.02565 8.86119 -0.001700 -0.003105 0.000017 15.21934 11.05775 8.86119 -0.001700 0.003105 0.000017 15.21934 4.99785 8.86119 -0.001700 -0.003105 0.000017 14.26071 2.99366 5.19979 -0.017284 -0.007997 0.003726 14.26071 13.06194 5.19979 -0.017284 0.007997 0.003726 4.32116 11.02146 5.19979 -0.017284 -0.007997 0.003726 4.32116 5.03414 5.19979 -0.017284 0.007997 0.003726 6.75384 5.68020 4.11497 -0.002899 0.016913 0.008163 6.75384 10.37540 4.11497 -0.002899 -0.016913 0.008163 16.69339 13.70800 4.11497 -0.002899 0.016913 0.008163 16.69339 2.34760 4.11497 -0.002899 -0.016913 0.008163 10.00685 6.16222 11.75724 0.006329 0.025023 0.009902 10.00685 9.89338 11.75724 0.006329 -0.025023 0.009902 0.06730 14.19002 11.75724 0.006329 0.025023 0.009902 0.06730 1.86558 11.75724 0.006329 -0.025023 0.009902 9.28404 1.84594 7.54497 -0.001766 0.010840 -0.007337 9.28404 14.20966 7.54497 -0.001766 -0.010840 -0.007337 19.22359 9.87374 7.54497 -0.001766 0.010840 -0.007337 19.22359 6.18186 7.54497 -0.001766 -0.010840 -0.007337 10.33000 2.01167 4.92249 -0.008707 0.017441 0.005750 10.33000 14.04393 4.92249 -0.008707 -0.017441 0.005750 0.39045 10.03947 4.92249 -0.008707 0.017441 0.005750 0.39045 6.01613 4.92249 -0.008707 -0.017441 0.005750 5.97422 2.92648 5.88188 -0.002268 0.003886 -0.006989 5.97422 13.12912 5.88188 -0.002268 -0.003886 -0.006989 15.91377 10.95428 5.88188 -0.002268 0.003886 -0.006989 15.91377 5.10132 5.88188 -0.002268 -0.003886 -0.006989 13.51163 2.61236 8.06960 0.011475 -0.004227 -0.035685 13.51163 13.44324 8.06960 0.011475 0.004227 -0.035685 3.57208 10.64016 8.06960 0.011475 -0.004227 -0.035685 3.57208 5.41544 8.06960 0.011475 0.004227 -0.035685 17.39893 -0.00000 10.35965 0.000056 -0.000000 -0.022286 7.45938 8.02780 10.35965 0.000056 -0.000000 -0.022286 8.69776 -0.00000 13.19236 -0.002882 -0.000000 -0.009204 18.63731 8.02780 13.19236 -0.002882 -0.000000 -0.009204 9.84291 -0.00000 14.29159 0.000199 -0.000000 0.007115 19.78246 8.02780 14.29159 0.000199 -0.000000 0.007115 8.35976 -0.00000 3.50397 -0.001964 -0.000000 0.023062 18.29931 8.02780 3.50397 -0.001964 -0.000000 0.023062 11.95626 -0.00000 8.57078 0.028395 -0.000000 0.030634 2.01671 8.02780 8.57078 0.028395 -0.000000 0.030634 7.61756 -0.00000 4.87884 -0.017939 -0.000000 0.014870 17.55711 8.02780 4.87884 -0.017939 -0.000000 0.014870 11.83643 -0.00000 7.02128 0.012268 -0.000000 -0.001105 1.89688 8.02780 7.02128 0.012268 -0.000000 -0.001105 18.79168 -0.00000 9.49892 0.025036 -0.000000 -0.006971 8.85213 8.02780 9.49892 0.025036 -0.000000 -0.006971 0.77687 -0.00000 4.20864 -0.000657 -0.000000 -0.002458 10.71642 8.02780 4.20864 -0.000657 -0.000000 -0.002458 0.49880 -0.00000 9.55609 0.055982 -0.000000 0.037721 10.43835 8.02780 9.55609 0.055982 -0.000000 0.037721 19.07122 -0.00000 4.28700 0.000804 -0.000000 0.001891 9.13167 8.02780 4.28700 0.000804 -0.000000 0.001891 4.54255 2.71864 9.46129 0.006964 0.003395 -0.007158 4.54255 13.33696 9.46129 0.006964 -0.003395 -0.007158 14.48210 10.74644 9.46129 0.006964 0.003395 -0.007158 14.48210 5.30916 9.46129 0.006964 -0.003395 -0.007158 15.11882 2.76640 4.74777 0.000094 -0.008746 -0.002013 15.11882 13.28920 4.74777 0.000094 0.008746 -0.002013 5.17927 10.79420 4.74777 0.000094 -0.008746 -0.002013 5.17927 5.26140 4.74777 0.000094 0.008746 -0.002013 6.16099 2.66808 9.17804 0.000255 0.001460 -0.004524 6.16099 13.38752 9.17804 0.000255 -0.001460 -0.004524 16.10054 10.69588 9.17804 0.000255 0.001460 -0.004524 16.10054 5.35972 9.17804 0.000255 -0.001460 -0.004524 13.72256 2.17163 5.20005 0.000202 0.001768 0.005191 13.72256 13.88397 5.20005 0.000202 -0.001768 0.005191 3.78301 10.19943 5.20005 0.000202 0.001768 0.005191 3.78301 5.85617 5.20005 0.000202 -0.001768 0.005191 7.42907 5.21434 4.67143 -0.003710 0.009881 -0.000609 7.42907 10.84126 4.67143 -0.003710 -0.009881 -0.000609 17.36862 13.24214 4.67143 -0.003710 0.009881 -0.000609 17.36862 2.81346 4.67143 -0.003710 -0.009881 -0.000609 9.11562 6.16671 12.28412 -0.004913 -0.006676 -0.006763 9.11562 9.88889 12.28412 -0.004913 0.006676 -0.006763 19.05517 14.19451 12.28412 -0.004913 -0.006676 -0.006763 19.05517 1.86109 12.28412 -0.004913 0.006676 -0.006763 6.99693 5.50482 3.19141 -0.006595 0.014734 0.003830 6.99693 10.55078 3.19141 -0.006595 -0.014734 0.003830 16.93648 13.53262 3.19141 -0.006595 0.014734 0.003830 16.93648 2.52298 3.19141 -0.006595 -0.014734 0.003830 10.63323 6.72251 12.24390 -0.001719 -0.016632 -0.023683 10.63323 9.33309 12.24390 -0.001719 0.016632 -0.023683 0.69368 14.75031 12.24390 -0.001719 -0.016632 -0.023683 0.69368 1.30529 12.24390 -0.001719 0.016632 -0.023683 8.66213 1.99663 8.33355 -0.007267 -0.002115 -0.002656 8.66213 14.05897 8.33355 -0.007267 0.002115 -0.002656 18.60168 10.02443 8.33355 -0.007267 -0.002115 -0.002656 18.60168 6.03117 8.33355 -0.007267 0.002115 -0.002656 11.19032 1.53155 4.86701 0.009658 -0.008174 0.000276 11.19032 14.52405 4.86701 0.009658 0.008174 0.000276 1.25077 9.55935 4.86701 0.009658 -0.008174 0.000276 1.25077 6.49625 4.86701 0.009658 0.008174 0.000276 9.96714 1.18960 7.83423 0.015153 -0.012216 0.004030 9.96714 14.86600 7.83423 0.015153 0.012216 0.004030 0.02759 9.21740 7.83423 0.015153 -0.012216 0.004030 0.02759 6.83820 7.83423 0.015153 0.012216 0.004030 9.63872 1.30179 4.83998 -0.009729 -0.015714 0.001890 9.63872 14.75381 4.83998 -0.009729 0.015714 0.001890 19.57827 9.32959 4.83998 -0.009729 -0.015714 0.001890 19.57827 6.72601 4.83998 -0.009729 0.015714 0.001890 5.99334 1.93817 5.91573 -0.000894 -0.002050 -0.001166 5.99334 14.11743 5.91573 -0.000894 0.002050 -0.001166 15.93289 9.96597 5.91573 -0.000894 -0.002050 -0.001166 15.93289 6.08963 5.91573 -0.000894 0.002050 -0.001166 13.94206 1.78076 8.39627 0.001313 -0.005050 0.007355 13.94206 14.27484 8.39627 0.001313 0.005050 0.007355 4.00251 9.80856 8.39627 0.001313 -0.005050 0.007355 4.00251 6.24704 8.39627 0.001313 0.005050 0.007355 6.90656 3.26734 5.94116 0.002375 0.002307 -0.003626 6.90656 12.78826 5.94116 0.002375 -0.002307 -0.003626 16.84611 11.29514 5.94116 0.002375 0.002307 -0.003626 16.84611 4.76046 5.94116 0.002375 -0.002307 -0.003626 12.90775 2.86603 8.83840 -0.000132 -0.002902 0.019140 12.90775 13.18957 8.83840 -0.000132 0.002902 0.019140 2.96820 10.89383 8.83840 -0.000132 -0.002902 0.019140 2.96820 5.16177 8.83840 -0.000132 0.002902 0.019140 16.45967 -0.00000 10.05419 0.020424 -0.000000 0.004183 6.52012 8.02780 10.05419 0.020424 -0.000000 0.004183 17.42438 -0.00000 11.34838 0.010142 -0.000000 0.014339 7.48483 8.02780 11.34838 0.010142 -0.000000 0.014339 19.74047 -0.00000 6.91959 -0.023415 -0.000000 -0.002675 9.80092 8.02780 6.91959 -0.023415 -0.000000 -0.002675 10.77071 -0.00000 11.65410 0.000429 -0.000000 0.022114 0.83116 8.02780 11.65410 0.000429 -0.000000 0.022114 14.70824 3.95791 7.16481 0.002293 -0.012129 0.013522 14.70824 12.09769 7.16481 0.002293 0.012129 0.013522 4.76869 11.98571 7.16481 0.002293 -0.012129 0.013522 4.76869 4.06989 7.16481 0.002293 0.012129 0.013522 9.98742 3.33563 6.45183 -0.005254 0.005742 0.005394 9.98742 12.71997 6.45183 -0.005254 -0.005742 0.005394 0.04787 11.36343 6.45183 -0.005254 0.005742 0.005394 0.04787 4.69217 6.45183 -0.005254 -0.005742 0.005394 10.83025 4.51019 10.98534 0.005297 -0.014763 -0.007729 10.83025 11.54541 10.98534 0.005297 0.014763 -0.007729 0.89070 12.53799 10.98534 0.005297 -0.014763 -0.007729 0.89070 3.51761 10.98534 0.005297 0.014763 -0.007729 ----------------------------------------------------------------------------------- total drift: 0.035301 0.000000 0.089657 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0094709066 eV energy without entropy= -1361.0094709066 energy(sigma->0) = -1361.00947091 d Force = 0.1642844E-02[-0.924E-04, 0.338E-02] d Energy = 0.1653823E-02-0.110E-04 d Force = 0.2473259E+02[ 0.247E+02, 0.247E+02] d Ewald = 0.2473259E+02 0.357E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1190901E-03 (-0.7887949E-02) number of electron 1119.9999996 magnetization augmentation part 69.8616909 magnetization free energy = -0.134287138167E+04 energy without entropy= -0.134287138167E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1539400E-03 (-0.1726299E-03) number of electron 1119.9999996 magnetization augmentation part 69.8620950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8850 0.8850 free energy = -0.134287153561E+04 energy without entropy= -0.134287153561E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9633441E-05 (-0.3025284E-05) number of electron 1119.9999996 magnetization augmentation part 69.8620950 magnetization free energy = -0.134287152598E+04 energy without entropy= -0.134287152598E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5116 2 -38.5116 3 -39.6061 4 -39.6061 5 -39.2042 6 -39.2042 7 -39.5763 8 -39.5763 9 -38.2983 10 -38.2983 11 -38.2983 12 -38.2983 13 -39.7995 14 -39.7995 15 -39.7995 16 -39.7995 17 -98.0254 18 -98.0254 19 -98.0254 20 -98.0254 21 -98.9769 22 -98.9769 23 -98.9769 24 -98.9769 25 -98.9447 26 -98.9447 27 -98.9447 28 -98.9447 29 -97.7735 30 -97.7735 31 -97.7735 32 -97.7735 33 -95.3686 34 -95.3686 35 -95.3686 36 -95.3686 37 -96.5873 38 -96.5873 39 -97.2625 40 -97.2625 41 -97.9534 42 -97.9534 43 -97.9995 44 -97.9995 45 -96.5980 46 -96.5980 47 -96.5980 48 -96.5980 49 -77.2458 50 -77.2458 51 -77.2458 52 -77.2458 53 -77.5457 54 -77.5457 55 -77.5457 56 -77.5457 57 -77.3912 58 -77.3912 59 -77.3912 60 -77.3912 61 -77.7758 62 -77.7758 63 -77.7758 64 -77.7758 65 -79.2817 66 -79.2817 67 -77.6589 68 -77.6589 69 -77.6589 70 -77.6589 71 -78.9816 72 -78.9816 73 -78.9816 74 -78.9816 75 -78.4221 76 -78.4221 77 -78.4221 78 -78.4221 79 -78.2079 80 -78.2079 81 -78.2079 82 -78.2079 83 -78.4302 84 -78.4302 85 -78.4302 86 -78.4302 87 -78.5968 88 -78.5968 89 -78.5968 90 -78.5968 91 -78.5550 92 -78.5550 93 -78.5550 94 -78.5550 95 -77.6264 96 -77.6264 97 -77.6264 98 -77.6264 99 -77.5385 100 -77.5385 101 -77.5385 102 -77.5385 103 -78.7149 104 -78.7149 105 -78.7149 106 -78.7149 107 -78.7189 108 -78.7189 109 -78.7189 110 -78.7189 111 -77.2165 112 -77.2165 113 -77.2165 114 -77.2165 115 -80.2034 116 -80.2034 117 -79.1992 118 -79.1992 119 -78.2126 120 -78.2126 121 -78.7988 122 -78.7988 123 -78.6380 124 -78.6380 125 -78.6380 126 -78.6380 127 -79.4136 128 -79.4136 129 -79.4136 130 -79.4136 131 -79.7589 132 -79.7589 133 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0.00000 0.00000 0.00000 vdW -19.14473 -21.66343 -16.83132 0.00000 0.00000 -0.31415 ------------------------------------------------------------------------------------- Total -12.58024 7.61340 -6.31059 0.00000 0.00000 1.06798 in kB -2.47649 1.49874 -1.24227 0.00000 0.00000 0.21024 external pressure = -0.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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13.05133 10.23514 -0.045970 -0.010850 -0.017232 2.12867 11.03207 10.23514 -0.045970 0.010850 -0.017232 2.12867 5.02353 10.23514 -0.045970 -0.010850 -0.017232 6.34637 5.37683 7.27369 0.006735 0.008256 -0.014858 6.34637 10.67877 7.27369 0.006735 -0.008256 -0.014858 16.28592 13.40463 7.27369 0.006735 0.008256 -0.014858 16.28592 2.65097 7.27369 0.006735 -0.008256 -0.014858 13.24126 5.31701 6.81832 0.009302 -0.005651 0.002695 13.24126 10.73859 6.81832 0.009302 0.005651 0.002695 3.30171 13.34481 6.81832 0.009302 -0.005651 0.002695 3.30171 2.71079 6.81832 0.009302 0.005651 0.002695 14.09794 2.76304 11.62655 0.041637 0.004508 0.003890 14.09794 13.29256 11.62655 0.041637 -0.004508 0.003890 4.15839 10.79084 11.62655 0.041637 0.004508 0.003890 4.15839 5.26476 11.62655 0.041637 -0.004508 0.003890 8.52919 -0.00000 4.46242 0.019433 -0.000000 -0.024474 18.46874 8.02780 4.46242 0.019433 -0.000000 -0.024474 11.29751 -0.00000 7.84960 -0.024937 -0.000000 -0.007993 1.35796 8.02780 7.84960 -0.024937 -0.000000 -0.007993 19.62477 -0.00000 8.94425 -0.047552 -0.000000 -0.004034 9.68522 8.02780 8.94425 -0.047552 -0.000000 -0.004034 19.87138 -0.00000 4.83192 0.001315 -0.000000 0.007706 9.93183 8.02780 4.83192 0.001315 -0.000000 0.007706 5.27984 3.03020 8.86114 -0.000710 0.001737 0.000327 5.27984 13.02540 8.86114 -0.000710 -0.001737 0.000327 15.21939 11.05800 8.86114 -0.000710 0.001737 0.000327 15.21939 4.99760 8.86114 -0.000710 -0.001737 0.000327 14.26028 2.99346 5.19970 -0.015496 -0.008594 0.004118 14.26028 13.06214 5.19970 -0.015496 0.008594 0.004118 4.32073 11.02126 5.19970 -0.015496 -0.008594 0.004118 4.32073 5.03434 5.19970 -0.015496 0.008594 0.004118 6.75379 5.68111 4.11521 -0.003247 0.014716 0.007860 6.75379 10.37449 4.11521 -0.003247 -0.014716 0.007860 16.69334 13.70891 4.11521 -0.003247 0.014716 0.007860 16.69334 2.34669 4.11521 -0.003247 -0.014716 0.007860 10.00688 6.16230 11.75678 0.003245 0.021932 0.010263 10.00688 9.89330 11.75678 0.003245 -0.021932 0.010263 0.06733 14.19010 11.75678 0.003245 0.021932 0.010263 0.06733 1.86550 11.75678 0.003245 -0.021932 0.010263 9.28396 1.84574 7.54490 0.001766 0.010476 -0.005625 9.28396 14.20986 7.54490 0.001766 -0.010476 -0.005625 19.22351 9.87354 7.54490 0.001766 0.010476 -0.005625 19.22351 6.18206 7.54490 0.001766 -0.010476 -0.005625 10.32996 2.01174 4.92234 -0.010881 0.013811 0.006231 10.32996 14.04386 4.92234 -0.010881 -0.013811 0.006231 0.39041 10.03954 4.92234 -0.010881 0.013811 0.006231 0.39041 6.01606 4.92234 -0.010881 -0.013811 0.006231 5.97416 2.92669 5.88186 -0.000467 0.004560 -0.007945 5.97416 13.12891 5.88186 -0.000467 -0.004560 -0.007945 15.91371 10.95449 5.88186 -0.000467 0.004560 -0.007945 15.91371 5.10111 5.88186 -0.000467 -0.004560 -0.007945 13.51198 2.61236 8.06976 0.006384 -0.005228 -0.035083 13.51198 13.44324 8.06976 0.006384 0.005228 -0.035083 3.57243 10.64016 8.06976 0.006384 -0.005228 -0.035083 3.57243 5.41544 8.06976 0.006384 0.005228 -0.035083 17.39927 -0.00000 10.35964 -0.000060 -0.000000 -0.018520 7.45972 8.02780 10.35964 -0.000060 -0.000000 -0.018520 8.69779 -0.00000 13.19219 -0.001225 -0.000000 -0.009325 18.63734 8.02780 13.19219 -0.001225 -0.000000 -0.009325 9.84274 -0.00000 14.29162 0.000273 -0.000000 0.005279 19.78229 8.02780 14.29162 0.000273 -0.000000 0.005279 8.35957 -0.00000 3.50409 -0.002628 -0.000000 0.018037 18.29912 8.02780 3.50409 -0.002628 -0.000000 0.018037 11.95630 -0.00000 8.57122 0.023322 -0.000000 0.024490 2.01675 8.02780 8.57122 0.023322 -0.000000 0.024490 7.61760 -0.00000 4.87907 -0.015746 -0.000000 0.013535 17.55715 8.02780 4.87907 -0.015746 -0.000000 0.013535 11.83650 -0.00000 7.02152 0.010345 -0.000000 0.002022 1.89695 8.02780 7.02152 0.010345 -0.000000 0.002022 18.79210 -0.00000 9.49939 0.019787 -0.000000 -0.005290 8.85255 8.02780 9.49939 0.019787 -0.000000 -0.005290 0.77691 -0.00000 4.20857 -0.001225 -0.000000 -0.002069 10.71646 8.02780 4.20857 -0.001225 -0.000000 -0.002069 0.49932 -0.00000 9.55604 0.046090 -0.000000 0.030017 10.43887 8.02780 9.55604 0.046090 -0.000000 0.030017 19.07123 -0.00000 4.28703 0.001171 -0.000000 0.002218 9.13168 8.02780 4.28703 0.001171 -0.000000 0.002218 4.54257 2.71868 9.46107 0.006608 0.003336 -0.006655 4.54257 13.33692 9.46107 0.006608 -0.003336 -0.006655 14.48212 10.74648 9.46107 0.006608 0.003336 -0.006655 14.48212 5.30912 9.46107 0.006608 -0.003336 -0.006655 15.11851 2.76604 4.74798 -0.000257 -0.008385 -0.002190 15.11851 13.28956 4.74798 -0.000257 0.008385 -0.002190 5.17896 10.79384 4.74798 -0.000257 -0.008385 -0.002190 5.17896 5.26176 4.74798 -0.000257 0.008385 -0.002190 6.16100 2.66809 9.17781 0.000219 0.001432 -0.004329 6.16100 13.38751 9.17781 0.000219 -0.001432 -0.004329 16.10055 10.69589 9.17781 0.000219 0.001432 -0.004329 16.10055 5.35971 9.17781 0.000219 -0.001432 -0.004329 13.72235 2.17127 5.20027 0.000085 0.002261 0.005064 13.72235 13.88433 5.20027 0.000085 -0.002261 0.005064 3.78280 10.19907 5.20027 0.000085 0.002261 0.005064 3.78280 5.85653 5.20027 0.000085 -0.002261 0.005064 7.42880 5.21466 4.67140 -0.003187 0.009932 -0.000331 7.42880 10.84094 4.67140 -0.003187 -0.009932 -0.000331 17.36835 13.24246 4.67140 -0.003187 0.009932 -0.000331 17.36835 2.81314 4.67140 -0.003187 -0.009932 -0.000331 9.11589 6.16655 12.28399 -0.005377 -0.005914 -0.006780 9.11589 9.88905 12.28399 -0.005377 0.005914 -0.006780 19.05544 14.19435 12.28399 -0.005377 -0.005914 -0.006780 19.05544 1.86125 12.28399 -0.005377 0.005914 -0.006780 6.99648 5.50557 3.19157 -0.006617 0.014442 0.003985 6.99648 10.55003 3.19157 -0.006617 -0.014442 0.003985 16.93603 13.53337 3.19157 -0.006617 0.014442 0.003985 16.93603 2.52223 3.19157 -0.006617 -0.014442 0.003985 10.63345 6.72228 12.24334 0.000806 -0.013626 -0.020952 10.63345 9.33332 12.24334 0.000806 0.013626 -0.020952 0.69390 14.75008 12.24334 0.000806 -0.013626 -0.020952 0.69390 1.30552 12.24334 0.000806 0.013626 -0.020952 8.66221 1.99647 8.33363 -0.007562 -0.001939 -0.003727 8.66221 14.05913 8.33363 -0.007562 0.001939 -0.003727 18.60176 10.02427 8.33363 -0.007562 -0.001939 -0.003727 18.60176 6.03133 8.33363 -0.007562 0.001939 -0.003727 11.19027 1.53152 4.86717 0.008871 -0.007493 0.000042 11.19027 14.52408 4.86717 0.008871 0.007493 0.000042 1.25072 9.55932 4.86717 0.008871 -0.007493 0.000042 1.25072 6.49628 4.86717 0.008871 0.007493 0.000042 9.96733 1.18966 7.83443 0.012861 -0.010364 0.002304 9.96733 14.86594 7.83443 0.012861 0.010364 0.002304 0.02778 9.21746 7.83443 0.012861 -0.010364 0.002304 0.02778 6.83814 7.83443 0.012861 0.010364 0.002304 9.63864 1.30170 4.84019 -0.006987 -0.012576 0.001434 9.63864 14.75390 4.84019 -0.006987 0.012576 0.001434 19.57819 9.32950 4.84019 -0.006987 -0.012576 0.001434 19.57819 6.72610 4.84019 -0.006987 0.012576 0.001434 5.99314 1.93841 5.91565 -0.000445 -0.002932 -0.001201 5.99314 14.11719 5.91565 -0.000445 0.002932 -0.001201 15.93269 9.96621 5.91565 -0.000445 -0.002932 -0.001201 15.93269 6.08939 5.91565 -0.000445 0.002932 -0.001201 13.94195 1.78041 8.39614 0.002079 -0.004281 0.007674 13.94195 14.27519 8.39614 0.002079 0.004281 0.007674 4.00240 9.80821 8.39614 0.002079 -0.004281 0.007674 4.00240 6.24739 8.39614 0.002079 0.004281 0.007674 6.90657 3.26752 5.94096 0.001207 0.001583 -0.003204 6.90657 12.78808 5.94096 0.001207 -0.001583 -0.003204 16.84612 11.29532 5.94096 0.001207 0.001583 -0.003204 16.84612 4.76028 5.94096 0.001207 -0.001583 -0.003204 12.90761 2.86575 8.83835 0.002176 -0.002653 0.017980 12.90761 13.18985 8.83835 0.002176 0.002653 0.017980 2.96806 10.89355 8.83835 0.002176 -0.002653 0.017980 2.96806 5.16205 8.83835 0.002176 0.002653 0.017980 16.45999 -0.00000 10.05429 0.020083 -0.000000 0.003857 6.52044 8.02780 10.05429 0.020083 -0.000000 0.003857 17.42487 -0.00000 11.34842 0.009287 -0.000000 0.011778 7.48532 8.02780 11.34842 0.009287 -0.000000 0.011778 19.74068 -0.00000 6.91975 -0.024382 -0.000000 -0.003289 9.80113 8.02780 6.91975 -0.024382 -0.000000 -0.003289 10.77105 -0.00000 11.65411 -0.003690 -0.000000 0.021875 0.83150 8.02780 11.65411 -0.003690 -0.000000 0.021875 14.70826 3.95789 7.16474 0.001793 -0.012587 0.013880 14.70826 12.09771 7.16474 0.001793 0.012587 0.013880 4.76871 11.98569 7.16474 0.001793 -0.012587 0.013880 4.76871 4.06991 7.16474 0.001793 0.012587 0.013880 9.98738 3.33560 6.45174 -0.005548 0.005422 0.006658 9.98738 12.72000 6.45174 -0.005548 -0.005422 0.006658 0.04783 11.36340 6.45174 -0.005548 0.005422 0.006658 0.04783 4.69220 6.45174 -0.005548 -0.005422 0.006658 10.83013 4.51012 10.98520 0.005594 -0.015218 -0.008764 10.83013 11.54548 10.98520 0.005594 0.015218 -0.008764 0.89058 12.53792 10.98520 0.005594 -0.015218 -0.008764 0.89058 3.51768 10.98520 0.005594 0.015218 -0.008764 ----------------------------------------------------------------------------------- total drift: 0.038435 -0.000000 0.093363 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0100779447 eV energy without entropy= -1361.0100779447 energy(sigma->0) = -1361.01007794 d Force = 0.6087801E-03[ 0.543E-03, 0.675E-03] d Energy = 0.6070381E-03 0.174E-05 d Force =-0.3761772E+01[-0.376E+01,-0.376E+01] d Ewald =-0.3761772E+01-0.866E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000607 1 .order -0.000609 -0.000675 -0.000543 (g-gl).g = 0.837E-02 g.g = 0.806E-02 gl.gl = 0.464E-02 g(Force) = 0.806E-02 g(Stress)= 0.000E+00 ortho = 0.127E-03 gamma = 1.80544 trial = 0.08145 opt step = 0.32580 (harmonic = 0.41600) maximal distance =0.00362497 next E = -1361.011194 (d E = -0.00172) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1810730E-02 (-0.7101958E-01) number of electron 1119.9999997 magnetization augmentation part 69.8600754 magnetization free energy = -0.134286972488E+04 energy without entropy= -0.134286972488E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1378419E-02 (-0.1554792E-02) number of electron 1119.9999997 magnetization augmentation part 69.8614302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9124 0.9124 free energy = -0.134287110330E+04 energy without entropy= -0.134287110330E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8036119E-04 (-0.3361523E-04) number of electron 1119.9999997 magnetization augmentation part 69.8607741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4250 1.0427 1.8073 free energy = -0.134287102294E+04 energy without entropy= -0.134287102294E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2707720E-04 (-0.2522367E-04) number of electron 1119.9999997 magnetization augmentation part 69.8600130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3097 2.1214 0.9039 0.9039 free energy = -0.134287099587E+04 energy without entropy= -0.134287099587E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1410459E-05 (-0.4143272E-05) number of electron 1119.9999997 magnetization augmentation part 69.8600130 magnetization free energy = -0.134287099728E+04 energy without entropy= -0.134287099728E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5129 2 -38.5129 3 -39.6084 4 -39.6084 5 -39.2028 6 -39.2028 7 -39.5768 8 -39.5768 9 -38.2977 10 -38.2977 11 -38.2977 12 -38.2977 13 -39.7994 14 -39.7994 15 -39.7994 16 -39.7994 17 -98.0242 18 -98.0242 19 -98.0242 20 -98.0242 21 -98.9763 22 -98.9763 23 -98.9763 24 -98.9763 25 -98.9452 26 -98.9452 27 -98.9452 28 -98.9452 29 -97.7748 30 -97.7748 31 -97.7748 32 -97.7748 33 -95.3679 34 -95.3679 35 -95.3679 36 -95.3679 37 -96.5857 38 -96.5857 39 -97.2643 40 -97.2643 41 -97.9525 42 -97.9525 43 -98.0023 44 -98.0023 45 -96.5977 46 -96.5977 47 -96.5977 48 -96.5977 49 -77.2464 50 -77.2464 51 -77.2464 52 -77.2464 53 -77.5459 54 -77.5459 55 -77.5459 56 -77.5459 57 -77.3924 58 -77.3924 59 -77.3924 60 -77.3924 61 -77.7741 62 -77.7741 63 -77.7741 64 -77.7741 65 -79.2786 66 -79.2786 67 -77.6609 68 -77.6609 69 -77.6609 70 -77.6609 71 -78.9814 72 -78.9814 73 -78.9814 74 -78.9814 75 -78.4236 76 -78.4236 77 -78.4236 78 -78.4236 79 -78.2024 80 -78.2024 81 -78.2024 82 -78.2024 83 -78.4327 84 -78.4327 85 -78.4327 86 -78.4327 87 -78.5998 88 -78.5998 89 -78.5998 90 -78.5998 91 -78.5554 92 -78.5554 93 -78.5554 94 -78.5554 95 -77.6192 96 -77.6192 97 -77.6192 98 -77.6192 99 -77.5376 100 -77.5376 101 -77.5376 102 -77.5376 103 -78.7152 104 -78.7152 105 -78.7152 106 -78.7152 107 -78.7161 108 -78.7161 109 -78.7161 110 -78.7161 111 -77.2201 112 -77.2201 113 -77.2201 114 -77.2201 115 -80.2054 116 -80.2054 117 -79.2018 118 -79.2018 119 -78.2112 120 -78.2112 121 -78.7976 122 -78.7976 123 -78.6376 124 -78.6376 125 -78.6376 126 -78.6376 127 -79.4150 128 -79.4150 129 -79.4150 130 -79.4150 131 -79.7603 132 -79.7603 133 -79.7603 134 -79.7603 135 -78.4126 136 -78.4126 137 -78.4126 138 -78.4126 139 -78.5754 140 -78.5754 141 -78.5754 142 -78.5754 143 -79.6145 144 -79.6145 145 -79.6145 146 -79.6145 147 -79.2946 148 -79.2946 149 -79.2946 150 -79.2946 151 -78.4199 152 -78.4199 153 -78.4199 154 -78.4199 155 -78.2327 156 -78.2327 157 -42.8135 158 -42.8135 159 -43.3029 160 -43.3029 161 -44.2159 162 -44.2159 163 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0.04771 4.69230 6.45148 -0.007092 -0.005031 0.010842 10.82976 4.50990 10.98478 0.006111 -0.016811 -0.012670 10.82976 11.54570 10.98478 0.006111 0.016811 -0.012670 0.89021 12.53770 10.98478 0.006111 -0.016811 -0.012670 0.89021 3.51790 10.98478 0.006111 0.016811 -0.012670 ----------------------------------------------------------------------------------- total drift: 0.038284 -0.000000 0.082670 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0113007984 eV energy without entropy= -1361.0113007984 energy(sigma->0) = -1361.01130080 d Force = 0.1216511E-02[ 0.805E-03, 0.163E-02] d Energy = 0.1222854E-02-0.634E-05 d Force =-0.1127801E+02[-0.113E+02,-0.113E+02] d Ewald =-0.1127801E+02-0.213E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8979723E-02 (-0.2856803E+00) number of electron 1120.0000002 magnetization augmentation part 69.8571261 magnetization free energy = -0.134286201614E+04 energy without entropy= -0.134286201614E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5769465E-02 (-0.6428039E-02) number of electron 1120.0000002 magnetization augmentation part 69.8600053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9010 0.9010 free energy = -0.134286778561E+04 energy without entropy= -0.134286778561E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3435474E-03 (-0.1328566E-03) number of electron 1120.0000002 magnetization augmentation part 69.8584144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4319 1.0355 1.8282 free energy = -0.134286744206E+04 energy without entropy= -0.134286744206E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1234657E-03 (-0.1089429E-03) number of electron 1120.0000002 magnetization augmentation part 69.8567184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 2.0722 0.9073 0.9073 free energy = -0.134286731859E+04 energy without entropy= -0.134286731859E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2688394E-05 (-0.1946281E-04) number of electron 1120.0000002 magnetization augmentation part 69.8572055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 2.2773 0.8309 1.0034 1.0034 free energy = -0.134286732128E+04 energy without entropy= -0.134286732128E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.9691576E-07 (-0.5734931E-05) number of electron 1120.0000002 magnetization augmentation part 69.8572055 magnetization free energy = -0.134286732138E+04 energy without entropy= -0.134286732138E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5155 2 -38.5155 3 -39.6130 4 -39.6130 5 -39.2001 6 -39.2001 7 -39.5777 8 -39.5777 9 -38.2966 10 -38.2966 11 -38.2966 12 -38.2966 13 -39.7994 14 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-0.002970 11.31532 9.38273 7.00975 -0.020423 0.002991 -0.002970 1.37577 14.70067 7.00975 -0.020423 -0.002991 -0.002970 1.37577 1.35493 7.00975 -0.020423 0.002991 -0.002970 9.67477 1.32802 10.61723 -0.014050 0.020177 -0.001765 9.67477 14.72758 10.61723 -0.014050 -0.020177 -0.001765 19.61432 9.35582 10.61723 -0.014050 0.020177 -0.001765 19.61432 6.69978 10.61723 -0.014050 -0.020177 -0.001765 12.06783 3.00535 10.23576 -0.032782 -0.008068 -0.049952 12.06783 13.05025 10.23576 -0.032782 0.008068 -0.049952 2.12828 11.03315 10.23576 -0.032782 -0.008068 -0.049952 2.12828 5.02245 10.23576 -0.032782 0.008068 -0.049952 6.34686 5.37713 7.27365 -0.011165 0.019387 -0.029144 6.34686 10.67847 7.27365 -0.011165 -0.019387 -0.029144 16.28641 13.40493 7.27365 -0.011165 0.019387 -0.029144 16.28641 2.65067 7.27365 -0.011165 -0.019387 -0.029144 13.24149 5.31731 6.81840 -0.018040 -0.025699 0.005231 13.24149 10.73829 6.81840 -0.018040 0.025699 0.005231 3.30194 13.34511 6.81840 -0.018040 -0.025699 0.005231 3.30194 2.71049 6.81840 -0.018040 0.025699 0.005231 14.09786 2.76611 11.62660 0.028445 -0.014171 0.015002 14.09786 13.28949 11.62660 0.028445 0.014171 0.015002 4.15831 10.79391 11.62660 0.028445 -0.014171 0.015002 4.15831 5.26169 11.62660 0.028445 0.014171 0.015002 8.52915 -0.00000 4.46229 -0.000305 -0.000000 0.041787 18.46870 8.02780 4.46229 -0.000305 -0.000000 0.041787 11.29720 -0.00000 7.85205 0.046270 -0.000000 0.016232 1.35765 8.02780 7.85205 0.046270 -0.000000 0.016232 19.62506 -0.00000 8.94550 0.102265 -0.000000 0.037813 9.68551 8.02780 8.94550 0.102265 -0.000000 0.037813 19.87183 -0.00000 4.83191 0.000921 -0.000000 0.007182 9.93228 8.02780 4.83191 0.000921 -0.000000 0.007182 5.28029 3.03240 8.86070 0.009002 -0.002784 -0.002013 5.28029 13.02320 8.86070 0.009002 0.002784 -0.002013 15.21984 11.06020 8.86070 0.009002 -0.002784 -0.002013 15.21984 4.99540 8.86070 0.009002 0.002784 -0.002013 14.25643 2.99166 5.19890 0.005001 -0.013838 0.005031 14.25643 13.06394 5.19890 0.005001 0.013838 0.005031 4.31688 11.01946 5.19890 0.005001 -0.013838 0.005031 4.31688 5.03614 5.19890 0.005001 0.013838 0.005031 6.75337 5.68927 4.11738 -0.013120 0.008662 0.007873 6.75337 10.36633 4.11738 -0.013120 -0.008662 0.007873 16.69292 13.71707 4.11738 -0.013120 0.008662 0.007873 16.69292 2.33853 4.11738 -0.013120 -0.008662 0.007873 10.00711 6.16304 11.75262 -0.025938 -0.006040 -0.007083 10.00711 9.89256 11.75262 -0.025938 0.006040 -0.007083 0.06756 14.19084 11.75262 -0.025938 -0.006040 -0.007083 0.06756 1.86476 11.75262 -0.025938 0.006040 -0.007083 9.28328 1.84395 7.54422 0.034874 -0.000316 0.008607 9.28328 14.21165 7.54422 0.034874 0.000316 0.008607 19.22283 9.87175 7.54422 0.034874 -0.000316 0.008607 19.22283 6.18385 7.54422 0.034874 0.000316 0.008607 10.32957 2.01234 4.92106 -0.027743 -0.023680 0.008811 10.32957 14.04326 4.92106 -0.027743 0.023680 0.008811 0.39002 10.04014 4.92106 -0.027743 -0.023680 0.008811 0.39002 6.01546 4.92106 -0.027743 0.023680 0.008811 5.97360 2.92861 5.88166 0.007229 0.014294 -0.017370 5.97360 13.12699 5.88166 0.007229 -0.014294 -0.017370 15.91315 10.95641 5.88166 0.007229 0.014294 -0.017370 15.91315 5.09919 5.88166 0.007229 -0.014294 -0.017370 13.51516 2.61240 8.07121 -0.030732 -0.015182 -0.020347 13.51516 13.44320 8.07121 -0.030732 0.015182 -0.020347 3.57561 10.64020 8.07121 -0.030732 -0.015182 -0.020347 3.57561 5.41540 8.07121 -0.030732 0.015182 -0.020347 17.40233 -0.00000 10.35952 0.003574 -0.000000 0.018049 7.46278 8.02780 10.35952 0.003574 -0.000000 0.018049 8.69806 -0.00000 13.19062 0.014930 -0.000000 -0.010417 18.63761 8.02780 13.19062 0.014930 -0.000000 -0.010417 9.84118 -0.00000 14.29186 0.000149 -0.000000 -0.011766 19.78073 8.02780 14.29186 0.000149 -0.000000 -0.011766 8.35782 -0.00000 3.50523 -0.008941 -0.000000 -0.028385 18.29737 8.02780 3.50523 -0.008941 -0.000000 -0.028385 11.95663 -0.00000 8.57514 -0.023706 -0.000000 -0.029875 2.01708 8.02780 8.57514 -0.023706 -0.000000 -0.029875 7.61795 -0.00000 4.88112 0.004542 -0.000000 0.001926 17.55750 8.02780 4.88112 0.004542 -0.000000 0.001926 11.83720 -0.00000 7.02369 -0.006379 -0.000000 0.030738 1.89765 8.02780 7.02369 -0.006379 -0.000000 0.030738 18.79588 -0.00000 9.50358 -0.027974 -0.000000 0.011300 8.85633 8.02780 9.50358 -0.027974 -0.000000 0.011300 0.77720 -0.00000 4.20797 -0.006295 -0.000000 0.001578 10.71675 8.02780 4.20797 -0.006295 -0.000000 0.001578 0.50400 -0.00000 9.55565 -0.045118 -0.000000 -0.041708 10.44355 8.02780 9.55565 -0.045118 -0.000000 -0.041708 19.07138 -0.00000 4.28727 0.005282 -0.000000 0.005577 9.13183 8.02780 4.28727 0.005282 -0.000000 0.005577 4.54282 2.71900 9.45912 0.002669 0.003193 -0.001013 4.54282 13.33660 9.45912 0.002669 -0.003193 -0.001013 14.48237 10.74680 9.45912 0.002669 0.003193 -0.001013 14.48237 5.30880 9.45912 0.002669 -0.003193 -0.001013 15.11573 2.76283 4.74985 -0.004687 -0.005844 -0.003093 15.11573 13.29277 4.74985 -0.004687 0.005844 -0.003093 5.17618 10.79063 4.74985 -0.004687 -0.005844 -0.003093 5.17618 5.26497 4.74985 -0.004687 0.005844 -0.003093 6.16103 2.66817 9.17575 0.001543 0.000537 -0.001811 6.16103 13.38743 9.17575 0.001543 -0.000537 -0.001811 16.10058 10.69597 9.17575 0.001543 0.000537 -0.001811 16.10058 5.35963 9.17575 0.001543 -0.000537 -0.001811 13.72048 2.16799 5.20228 -0.003136 0.006603 0.004670 13.72048 13.88761 5.20228 -0.003136 -0.006603 0.004670 3.78093 10.19579 5.20228 -0.003136 0.006603 0.004670 3.78093 5.85981 5.20228 -0.003136 -0.006603 0.004670 7.42636 5.21751 4.67117 0.004519 0.011574 0.004256 7.42636 10.83809 4.67117 0.004519 -0.011574 0.004256 17.36591 13.24531 4.67117 0.004519 0.011574 0.004256 17.36591 2.81029 4.67117 0.004519 -0.011574 0.004256 9.11839 6.16509 12.28279 -0.011876 0.002218 -0.006187 9.11839 9.89051 12.28279 -0.011876 -0.002218 -0.006187 19.05794 14.19289 12.28279 -0.011876 0.002218 -0.006187 19.05794 1.86271 12.28279 -0.011876 -0.002218 -0.006187 6.99236 5.51224 3.19304 -0.006345 0.015826 0.003571 6.99236 10.54336 3.19304 -0.006345 -0.015826 0.003571 16.93191 13.54004 3.19304 -0.006345 0.015826 0.003571 16.93191 2.51556 3.19304 -0.006345 -0.015826 0.003571 10.63547 6.72028 12.23835 0.026253 0.015070 0.003330 10.63547 9.33532 12.23835 0.026253 -0.015070 0.003330 0.69592 14.74808 12.23835 0.026253 0.015070 0.003330 0.69592 1.30752 12.23835 0.026253 -0.015070 0.003330 8.66288 1.99499 8.33433 -0.012042 -0.001874 -0.011241 8.66288 14.06061 8.33433 -0.012042 0.001874 -0.011241 18.60243 10.02279 8.33433 -0.012042 -0.001874 -0.011241 18.60243 6.03281 8.33433 -0.012042 0.001874 -0.011241 11.18984 1.53120 4.86861 0.000475 -0.000396 -0.002877 11.18984 14.52440 4.86861 0.000475 0.000396 -0.002877 1.25029 9.55900 4.86861 0.000475 -0.000396 -0.002877 1.25029 6.49660 4.86861 0.000475 0.000396 -0.002877 9.96903 1.19014 7.83621 -0.011855 0.007487 -0.013044 9.96903 14.86546 7.83621 -0.011855 -0.007487 -0.013044 0.02948 9.21794 7.83621 -0.011855 0.007487 -0.013044 0.02948 6.83766 7.83621 -0.011855 -0.007487 -0.013044 9.63793 1.30082 4.84209 0.017190 0.015658 -0.002183 9.63793 14.75478 4.84209 0.017190 -0.015658 -0.002183 19.57748 9.32862 4.84209 0.017190 0.015658 -0.002183 19.57748 6.72698 4.84209 0.017190 -0.015658 -0.002183 5.99129 1.94050 5.91496 0.003089 -0.011488 -0.000961 5.99129 14.11510 5.91496 0.003089 0.011488 -0.000961 15.93084 9.96830 5.91496 0.003089 -0.011488 -0.000961 15.93084 6.08730 5.91496 0.003089 0.011488 -0.000961 13.94096 1.77726 8.39501 0.010106 0.005860 0.010591 13.94096 14.27834 8.39501 0.010106 -0.005860 0.010591 4.00141 9.80506 8.39501 0.010106 0.005860 0.010591 4.00141 6.25054 8.39501 0.010106 -0.005860 0.010591 6.90662 3.26918 5.93922 -0.008459 -0.004477 0.001858 6.90662 12.78642 5.93922 -0.008459 0.004477 0.001858 16.84617 11.29698 5.93922 -0.008459 -0.004477 0.001858 16.84617 4.75862 5.93922 -0.008459 0.004477 0.001858 12.90627 2.86325 8.83791 0.024879 -0.000306 0.008197 12.90627 13.19235 8.83791 0.024879 0.000306 0.008197 2.96672 10.89105 8.83791 0.024879 -0.000306 0.008197 2.96672 5.16455 8.83791 0.024879 0.000306 0.008197 16.46288 -0.00000 10.05515 0.018471 -0.000000 0.001819 6.52333 8.02780 10.05515 0.018471 -0.000000 0.001819 17.42927 -0.00000 11.34878 0.002971 -0.000000 -0.009909 7.48972 8.02780 11.34878 0.002971 -0.000000 -0.009909 19.74260 -0.00000 6.92118 -0.031676 -0.000000 -0.008289 9.80305 8.02780 6.92118 -0.031676 -0.000000 -0.008289 10.77412 -0.00000 11.65418 -0.046070 -0.000000 0.018711 0.83457 8.02780 11.65418 -0.046070 -0.000000 0.018711 14.70839 3.95767 7.16407 -0.002059 -0.015751 0.019310 14.70839 12.09793 7.16407 -0.002059 0.015751 0.019310 4.76884 11.98547 7.16407 -0.002059 -0.015751 0.019310 4.76884 4.07013 7.16407 -0.002059 0.015751 0.019310 9.98702 3.33531 6.45096 -0.009867 0.004826 0.019313 9.98702 12.72029 6.45096 -0.009867 -0.004826 0.019313 0.04747 11.36311 6.45096 -0.009867 0.004826 0.019313 0.04747 4.69249 6.45096 -0.009867 -0.004826 0.019313 10.82903 4.50948 10.98393 0.007694 -0.019704 -0.020061 10.82903 11.54612 10.98393 0.007694 0.019704 -0.020061 0.88948 12.53728 10.98393 0.007694 -0.019704 -0.020061 0.88948 3.51832 10.98393 0.007694 0.019704 -0.020061 ----------------------------------------------------------------------------------- total drift: 0.038151 0.000000 0.058622 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0111229046 eV energy without entropy= -1361.0111229046 energy(sigma->0) = -1361.01112290 d Force =-0.1841970E-03[-0.198E-02, 0.161E-02] d Energy =-0.1778938E-03-0.630E-05 d Force =-0.2252318E+02[-0.225E+02,-0.225E+02] d Ewald =-0.2252317E+02-0.112E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8612573E-03 (-0.8673841E-01) number of electron 1119.9999999 magnetization augmentation part 69.8594239 magnetization free energy = -0.134286818254E+04 energy without entropy= -0.134286818254E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1732115E-02 (-0.1914655E-02) number of electron 1119.9999999 magnetization augmentation part 69.8582166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 0.8903 free energy = -0.134286991465E+04 energy without entropy= -0.134286991465E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1015193E-03 (-0.3884184E-04) number of electron 1119.9999999 magnetization augmentation part 69.8587460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4153 1.0470 1.7835 free energy = -0.134286981314E+04 energy without entropy= -0.134286981314E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3038035E-04 (-0.3235328E-04) number of electron 1119.9999999 magnetization augmentation part 69.8595475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 2.0535 0.9385 0.8749 free energy = -0.134286978276E+04 energy without entropy= -0.134286978276E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2518660E-05 (-0.5334175E-05) number of electron 1119.9999999 magnetization augmentation part 69.8595475 magnetization free energy = -0.134286978527E+04 energy without entropy= -0.134286978527E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5151 2 -38.5151 3 -39.6120 4 -39.6120 5 -39.2012 6 -39.2012 7 -39.5772 8 -39.5772 9 -38.2973 10 -38.2973 11 -38.2973 12 -38.2973 13 -39.7995 14 -39.7995 15 -39.7995 16 -39.7995 17 -98.0226 18 -98.0226 19 -98.0226 20 -98.0226 21 -98.9759 22 -98.9759 23 -98.9759 24 -98.9759 25 -98.9458 26 -98.9458 27 -98.9458 28 -98.9458 29 -97.7763 30 -97.7763 31 -97.7763 32 -97.7763 33 -95.3676 34 -95.3676 35 -95.3676 36 -95.3676 37 -96.5837 38 -96.5837 39 -97.2669 40 -97.2669 41 -97.9518 42 -97.9518 43 -98.0066 44 -98.0066 45 -96.5976 46 -96.5976 47 -96.5976 48 -96.5976 49 -77.2468 50 -77.2468 51 -77.2468 52 -77.2468 53 -77.5471 54 -77.5471 55 -77.5471 56 -77.5471 57 -77.3932 58 -77.3932 59 -77.3932 60 -77.3932 61 -77.7728 62 -77.7728 63 -77.7728 64 -77.7728 65 -79.2747 66 -79.2747 67 -77.6592 68 -77.6592 69 -77.6592 70 -77.6592 71 -78.9810 72 -78.9810 73 -78.9810 74 -78.9810 75 -78.4262 76 -78.4262 77 -78.4262 78 -78.4262 79 -78.1989 80 -78.1989 81 -78.1989 82 -78.1989 83 -78.4340 84 -78.4340 85 -78.4340 86 -78.4340 87 -78.6019 88 -78.6019 89 -78.6019 90 -78.6019 91 -78.5571 92 -78.5571 93 -78.5571 94 -78.5571 95 -77.6150 96 -77.6150 97 -77.6150 98 -77.6150 99 -77.5374 100 -77.5374 101 -77.5374 102 -77.5374 103 -78.7154 104 -78.7154 105 -78.7154 106 -78.7154 107 -78.7135 108 -78.7135 109 -78.7135 110 -78.7135 111 -77.2238 112 -77.2238 113 -77.2238 114 -77.2238 115 -80.2076 116 -80.2076 117 -79.2059 118 -79.2059 119 -78.2099 120 -78.2099 121 -78.7957 122 -78.7957 123 -78.6384 124 -78.6384 125 -78.6384 126 -78.6384 127 -79.4175 128 -79.4175 129 -79.4175 130 -79.4175 131 -79.7647 132 -79.7647 133 -79.7647 134 -79.7647 135 -78.4162 136 -78.4162 137 -78.4162 138 -78.4162 139 -78.5738 140 -78.5738 141 -78.5738 142 -78.5738 143 -79.6162 144 -79.6162 145 -79.6162 146 -79.6162 147 -79.2965 148 -79.2965 149 -79.2965 150 -79.2965 151 -78.4203 152 -78.4203 153 -78.4203 154 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9.98715 12.72019 6.45125 -0.008482 -0.005109 0.015020 0.04760 11.36321 6.45125 -0.008482 0.005109 0.015020 0.04760 4.69239 6.45125 -0.008482 -0.005109 0.015020 10.82943 4.50971 10.98440 0.006574 -0.018217 -0.016055 10.82943 11.54589 10.98440 0.006574 0.018217 -0.016055 0.88988 12.53751 10.98440 0.006574 -0.018217 -0.016055 0.88988 3.51809 10.98440 0.006574 0.018217 -0.016055 ----------------------------------------------------------------------------------- total drift: 0.049573 0.000000 0.060914 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0116590896 eV energy without entropy= -1361.0116590896 energy(sigma->0) = -1361.01165909 d Force = 0.5493526E-03[ 0.807E-05, 0.109E-02] d Energy = 0.5361850E-03 0.132E-04 d Force = 0.1241247E+02[ 0.124E+02, 0.124E+02] d Ewald = 0.1241247E+02 0.412E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3185930E-03 (-0.1064482E-01) number of electron 1120.0000000 magnetization augmentation part 69.8570718 magnetization free energy = -0.134286946416E+04 energy without entropy= -0.134286946416E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2168195E-03 (-0.2568395E-03) number of electron 1120.0000000 magnetization augmentation part 69.8584204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0567 1.0567 free energy = -0.134286968098E+04 energy without entropy= -0.134286968098E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1967224E-04 (-0.6890777E-05) number of electron 1120.0000000 magnetization augmentation part 69.8577158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 1.0372 1.8899 free energy = -0.134286966131E+04 energy without entropy= -0.134286966131E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2324537E-05 (-0.4011348E-05) number of electron 1120.0000000 magnetization augmentation part 69.8577158 magnetization free energy = -0.134286965898E+04 energy without entropy= -0.134286965898E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5157 2 -38.5157 3 -39.6114 4 -39.6114 5 -39.2015 6 -39.2015 7 -39.5769 8 -39.5769 9 -38.2976 10 -38.2976 11 -38.2976 12 -38.2976 13 -39.7993 14 -39.7993 15 -39.7993 16 -39.7993 17 -98.0234 18 -98.0234 19 -98.0234 20 -98.0234 21 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1.32842 10.61711 0.006915 0.002457 -0.005795 9.67449 14.72718 10.61711 0.006915 -0.002457 -0.005795 19.61404 9.35622 10.61711 0.006915 0.002457 -0.005795 19.61404 6.69938 10.61711 0.006915 -0.002457 -0.005795 12.06761 3.00506 10.23528 -0.025185 -0.006522 -0.025171 12.06761 13.05054 10.23528 -0.025185 0.006522 -0.025171 2.12806 11.03286 10.23528 -0.025185 -0.006522 -0.025171 2.12806 5.02274 10.23528 -0.025185 0.006522 -0.025171 6.34669 5.37719 7.27346 -0.005543 0.013568 -0.021946 6.34669 10.67841 7.27346 -0.005543 -0.013568 -0.021946 16.28624 13.40499 7.27346 -0.005543 0.013568 -0.021946 16.28624 2.65061 7.27346 -0.005543 -0.013568 -0.021946 13.24136 5.31708 6.81842 -0.001999 -0.018371 0.005468 13.24136 10.73852 6.81842 -0.001999 0.018371 0.005468 3.30181 13.34488 6.81842 -0.001999 -0.018371 0.005468 3.30181 2.71072 6.81842 -0.001999 0.018371 0.005468 14.09816 2.76528 11.62668 0.019464 -0.008877 0.011109 14.09816 13.29032 11.62668 0.019464 0.008877 0.011109 4.15861 10.79308 11.62668 0.019464 -0.008877 0.011109 4.15861 5.26252 11.62668 0.019464 0.008877 0.011109 8.52922 -0.00000 4.46247 -0.000452 0.000000 0.011928 18.46877 8.02780 4.46247 -0.000452 0.000000 0.011928 11.29746 -0.00000 7.85148 0.015724 0.000000 0.006529 1.35791 8.02780 7.85148 0.015724 0.000000 0.006529 19.62538 -0.00000 8.94538 0.029265 0.000000 0.013711 9.68583 8.02780 8.94538 0.029265 0.000000 0.013711 19.87173 -0.00000 4.83198 0.001209 0.000000 0.005821 9.93218 8.02780 4.83198 0.001209 0.000000 0.005821 5.28022 3.03183 8.86080 0.005715 -0.000811 -0.002996 5.28022 13.02377 8.86080 0.005715 0.000811 -0.002996 15.21977 11.05963 8.86080 0.005715 -0.000811 -0.002996 15.21977 4.99597 8.86080 0.005715 0.000811 -0.002996 14.25738 2.99202 5.19914 0.003918 -0.007047 0.004395 14.25738 13.06358 5.19914 0.003918 0.007047 0.004395 4.31783 11.01982 5.19914 0.003918 -0.007047 0.004395 4.31783 5.03578 5.19914 0.003918 0.007047 0.004395 6.75341 5.68729 4.11689 -0.008817 0.007625 0.007509 6.75341 10.36831 4.11689 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13.51421 2.61229 8.07062 -0.021516 -0.014597 -0.018550 13.51421 13.44331 8.07062 -0.021516 0.014597 -0.018550 3.57466 10.64009 8.07062 -0.021516 -0.014597 -0.018550 3.57466 5.41551 8.07062 -0.021516 0.014597 -0.018550 17.40157 -0.00000 10.35959 0.007770 0.000000 0.006796 7.46202 8.02780 10.35959 0.007770 0.000000 0.006796 8.69807 -0.00000 13.19093 0.008500 0.000000 -0.010279 18.63762 8.02780 13.19093 0.008500 0.000000 -0.010279 9.84158 -0.00000 14.29175 0.000477 0.000000 -0.004769 19.78113 8.02780 14.29175 0.000477 0.000000 -0.004769 8.35820 -0.00000 3.50485 -0.005014 0.000000 -0.004440 18.29775 8.02780 3.50485 -0.005014 0.000000 -0.004440 11.95648 -0.00000 8.57407 -0.004080 0.000000 -0.007552 2.01693 8.02780 8.57407 -0.004080 0.000000 -0.007552 7.61783 -0.00000 4.88065 0.000850 0.000000 0.004508 17.55738 8.02780 4.88065 0.000850 0.000000 0.004508 11.83702 -0.00000 7.02331 0.002097 0.000000 0.017072 1.89747 8.02780 7.02331 0.002097 0.000000 0.017072 18.79484 -0.00000 9.50256 -0.004952 0.000000 0.001622 8.85529 8.02780 9.50256 -0.004952 0.000000 0.001622 0.77709 -0.00000 4.20812 -0.004832 0.000000 0.001269 10.71664 8.02780 4.20812 -0.004832 0.000000 0.001269 0.50272 -0.00000 9.55561 -0.000633 0.000000 -0.005618 10.44227 8.02780 9.55561 -0.000633 0.000000 -0.005618 19.07137 -0.00000 4.28724 0.003827 0.000000 0.004860 9.13182 8.02780 4.28724 0.003827 0.000000 0.004860 4.54279 2.71894 9.45959 0.003053 0.002694 -0.001698 4.54279 13.33666 9.45959 0.003053 -0.002694 -0.001698 14.48234 10.74674 9.45959 0.003053 0.002694 -0.001698 14.48234 5.30886 9.45959 0.003053 -0.002694 -0.001698 15.11640 2.76358 4.74936 -0.004332 -0.006475 -0.002313 15.11640 13.29202 4.74936 -0.004332 0.006475 -0.002313 5.17685 10.79138 4.74936 -0.004332 -0.006475 -0.002313 5.17685 5.26422 4.74936 -0.004332 0.006475 -0.002313 6.16104 2.66816 9.17625 0.002642 0.000040 -0.001577 6.16104 13.38744 9.17625 0.002642 -0.000040 -0.001577 16.10059 10.69596 9.17625 0.002642 0.000040 -0.001577 16.10059 5.35964 9.17625 0.002642 -0.000040 -0.001577 13.72093 2.16886 5.20181 -0.005039 0.001109 0.004729 13.72093 13.88674 5.20181 -0.005039 -0.001109 0.004729 3.78138 10.19666 5.20181 -0.005039 0.001109 0.004729 3.78138 5.85894 5.20181 -0.005039 -0.001109 0.004729 7.42699 5.21689 4.67125 0.001671 0.011621 0.002534 7.42699 10.83871 4.67125 0.001671 -0.011621 0.002534 17.36654 13.24469 4.67125 0.001671 0.011621 0.002534 17.36654 2.81091 4.67125 0.001671 -0.011621 0.002534 9.11768 6.16545 12.28304 -0.010883 0.000705 -0.004740 9.11768 9.89015 12.28304 -0.010883 -0.000705 -0.004740 19.05723 14.19325 12.28304 -0.010883 0.000705 -0.004740 19.05723 1.86235 12.28304 -0.010883 -0.000705 -0.004740 6.99334 5.51068 3.19270 -0.006614 0.015781 0.004138 6.99334 10.54492 3.19270 -0.006614 -0.015781 0.004138 16.93289 13.53848 3.19270 -0.006614 0.015781 0.004138 16.93289 2.51712 3.19270 -0.006614 -0.015781 0.004138 10.63510 6.72082 12.23957 0.014124 0.003440 -0.006009 10.63510 9.33478 12.23957 0.014124 -0.003440 -0.006009 0.69555 14.74862 12.23957 0.014124 0.003440 -0.006009 0.69555 1.30698 12.23957 0.014124 -0.003440 -0.006009 8.66262 1.99535 8.33408 -0.009063 -0.002546 -0.010881 8.66262 14.06025 8.33408 -0.009063 0.002546 -0.010881 18.60217 10.02315 8.33408 -0.009063 -0.002546 -0.010881 18.60217 6.03245 8.33408 -0.009063 0.002546 -0.010881 11.18998 1.53126 4.86823 -0.003434 0.001017 -0.001671 11.18998 14.52434 4.86823 -0.003434 -0.001017 -0.001671 1.25043 9.55906 4.86823 -0.003434 0.001017 -0.001671 1.25043 6.49654 4.86823 -0.003434 -0.001017 -0.001671 9.96857 1.19003 7.83570 -0.001364 -0.000976 -0.006874 9.96857 14.86557 7.83570 -0.001364 0.000976 -0.006874 0.02902 9.21783 7.83570 -0.001364 -0.000976 -0.006874 0.02902 6.83777 7.83570 -0.001364 0.000976 -0.006874 9.63818 1.30109 4.84160 0.004122 0.001458 -0.001715 9.63818 14.75451 4.84160 0.004122 -0.001458 -0.001715 19.57773 9.32889 4.84160 0.004122 0.001458 -0.001715 19.57773 6.72671 4.84160 0.004122 -0.001458 -0.001715 5.99177 1.93990 5.91512 0.001839 -0.002842 -0.001439 5.99177 14.11570 5.91512 0.001839 0.002842 -0.001439 15.93132 9.96770 5.91512 0.001839 -0.002842 -0.001439 15.93132 6.08790 5.91512 0.001839 0.002842 -0.001439 13.94127 1.77808 8.39538 0.006793 0.005466 0.007710 13.94127 14.27752 8.39538 0.006793 -0.005466 0.007710 4.00172 9.80588 8.39538 0.006793 0.005466 0.007710 4.00172 6.24972 8.39538 0.006793 -0.005466 0.007710 6.90657 3.26874 5.93966 -0.002745 -0.001739 0.000631 6.90657 12.78686 5.93966 -0.002745 0.001739 0.000631 16.84612 11.29654 5.93966 -0.002745 -0.001739 0.000631 16.84612 4.75906 5.93966 -0.002745 0.001739 0.000631 12.90674 2.86387 8.83813 0.018964 -0.000902 0.008155 12.90674 13.19173 8.83813 0.018964 0.000902 0.008155 2.96719 10.89167 8.83813 0.018964 -0.000902 0.008155 2.96719 5.16393 8.83813 0.018964 0.000902 0.008155 16.46231 -0.00000 10.05495 0.013663 0.000000 0.000655 6.52276 8.02780 10.05495 0.013663 0.000000 0.000655 17.42820 -0.00000 11.34867 0.004622 0.000000 -0.001963 7.48865 8.02780 11.34867 0.004622 0.000000 -0.001963 19.74187 -0.00000 6.92076 -0.028321 0.000000 -0.005425 9.80232 8.02780 6.92076 -0.028321 0.000000 -0.005425 10.77308 -0.00000 11.65433 -0.032140 0.000000 0.019037 0.83353 8.02780 11.65433 -0.032140 0.000000 0.019037 14.70835 3.95761 7.16439 -0.000312 -0.014290 0.016194 14.70835 12.09799 7.16439 -0.000312 0.014290 0.016194 4.76880 11.98541 7.16439 -0.000312 -0.014290 0.016194 4.76880 4.07019 7.16439 -0.000312 0.014290 0.016194 9.98704 3.33542 6.45129 -0.006774 0.005918 0.014257 9.98704 12.72018 6.45129 -0.006774 -0.005918 0.014257 0.04749 11.36322 6.45129 -0.006774 0.005918 0.014257 0.04749 4.69238 6.45129 -0.006774 -0.005918 0.014257 10.82936 4.50948 10.98412 0.004875 -0.015810 -0.016234 10.82936 11.54612 10.98412 0.004875 0.015810 -0.016234 0.88981 12.53728 10.98412 0.004875 -0.015810 -0.016234 0.88981 3.51832 10.98412 0.004875 0.015810 -0.016234 ----------------------------------------------------------------------------------- total drift: 0.051732 0.000000 0.072551 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0123800012 eV energy without entropy= -1361.0123800012 energy(sigma->0) = -1361.01238000 d Force = 0.6975789E-03[ 0.560E-03, 0.835E-03] d Energy = 0.7209116E-03-0.233E-04 d Force =-0.3097413E+01[-0.310E+01,-0.310E+01] d Ewald =-0.3097414E+01 0.131E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000721 1 .order -0.000698 -0.000835 -0.000560 (g-gl).g = 0.387E-02 g.g = 0.481E-02 gl.gl = 0.806E-02 g(Force) = 0.481E-02 g(Stress)= 0.000E+00 ortho =-0.300E-04 gamma = 0.48068 trial = 0.17417 opt step = 0.52895 (harmonic = 0.52895) maximal distance =0.00310457 next E = -1361.012927 (d E = -0.00127) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1808601E-02 (-0.4421053E-01) number of electron 1120.0000002 magnetization augmentation part 69.8530682 magnetization free energy = -0.134286785271E+04 energy without entropy= -0.134286785271E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9268158E-03 (-0.1105075E-02) number of electron 1120.0000002 magnetization augmentation part 69.8561891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0644 1.0644 free energy = -0.134286877952E+04 energy without entropy= -0.134286877952E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8180458E-04 (-0.3113775E-04) number of electron 1120.0000002 magnetization augmentation part 69.8546076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 1.0263 1.9100 free energy = -0.134286869772E+04 energy without entropy= -0.134286869772E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1324367E-04 (-0.1980424E-04) number of electron 1120.0000002 magnetization augmentation part 69.8535578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3337 2.1006 0.9503 0.9503 free energy = -0.134286868448E+04 energy without entropy= -0.134286868448E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1692650E-05 (-0.3107823E-05) number of electron 1120.0000002 magnetization augmentation part 69.8535578 magnetization free energy = -0.134286868278E+04 energy without entropy= -0.134286868278E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5185 2 -38.5185 3 -39.6105 4 -39.6105 5 -39.2018 6 -39.2018 7 -39.5760 8 -39.5760 9 -38.2984 10 -38.2984 11 -38.2984 12 -38.2984 13 -39.7987 14 -39.7987 15 -39.7987 16 -39.7987 17 -98.0247 18 -98.0247 19 -98.0247 20 -98.0247 21 -98.9753 22 -98.9753 23 -98.9753 24 -98.9753 25 -98.9440 26 -98.9440 27 -98.9440 28 -98.9440 29 -97.7852 30 -97.7852 31 -97.7852 32 -97.7852 33 -95.3669 34 -95.3669 35 -95.3669 36 -95.3669 37 -96.5812 38 -96.5812 39 -97.2695 40 -97.2695 41 -97.9519 42 -97.9519 43 -98.0070 44 -98.0070 45 -96.5976 46 -96.5976 47 -96.5976 48 -96.5976 49 -77.2492 50 -77.2492 51 -77.2492 52 -77.2492 53 -77.5565 54 -77.5565 55 -77.5565 56 -77.5565 57 -77.3882 58 -77.3882 59 -77.3882 60 -77.3882 61 -77.7730 62 -77.7730 63 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4.76882 11.98512 7.16453 0.000136 -0.014278 0.013367 4.76882 4.07048 7.16453 0.000136 0.014278 0.013367 9.98681 3.33544 6.45136 -0.003204 0.007729 0.012638 9.98681 12.72016 6.45136 -0.003204 -0.007729 0.012638 0.04726 11.36324 6.45136 -0.003204 0.007729 0.012638 0.04726 4.69236 6.45136 -0.003204 -0.007729 0.012638 10.82922 4.50902 10.98355 0.001504 -0.010534 -0.016836 10.82922 11.54658 10.98355 0.001504 0.010534 -0.016836 0.88967 12.53682 10.98355 0.001504 -0.010534 -0.016836 0.88967 3.51878 10.98355 0.001504 0.010534 -0.016836 ----------------------------------------------------------------------------------- total drift: 0.048977 -0.000000 0.058385 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0131301743 eV energy without entropy= -1361.0131301743 energy(sigma->0) = -1361.01313017 d Force = 0.7224008E-03[ 0.304E-03, 0.114E-02] d Energy = 0.7501731E-03-0.278E-04 d Force =-0.6308993E+01[-0.631E+01,-0.631E+01] d Ewald =-0.6308991E+01-0.222E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.7050668E-03 (-0.5796213E-02) number of electron 1120.0000003 magnetization augmentation part 69.8525828 magnetization free energy = -0.134286797941E+04 energy without entropy= -0.134286797941E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1222860E-03 (-0.1461072E-03) number of electron 1120.0000003 magnetization augmentation part 69.8537448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0708 1.0708 free energy = -0.134286810169E+04 energy without entropy= -0.134286810169E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1067501E-04 (-0.3392960E-05) number of electron 1120.0000003 magnetization augmentation part 69.8531867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4826 1.0177 1.9475 free energy = -0.134286809102E+04 energy without entropy= -0.134286809102E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8960342E-06 (-0.2028710E-05) number of electron 1120.0000003 magnetization augmentation part 69.8531867 magnetization free energy = -0.134286809012E+04 energy without entropy= -0.134286809012E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5203 2 -38.5203 3 -39.6101 4 -39.6101 5 -39.2018 6 -39.2018 7 -39.5756 8 -39.5756 9 -38.2990 10 -38.2990 11 -38.2990 12 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10.98334 0.000020 -0.008326 -0.017291 0.88962 3.51894 10.98334 0.000020 0.008326 -0.017291 ----------------------------------------------------------------------------------- total drift: 0.061440 0.000000 0.061974 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0131646297 eV energy without entropy= -1361.0131646297 energy(sigma->0) = -1361.01316463 d Force = 0.2968760E-04[-0.510E-04, 0.110E-03] d Energy = 0.3445538E-04-0.477E-05 d Force =-0.2290883E+01[-0.229E+01,-0.229E+01] d Ewald =-0.2290883E+01-0.402E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3422688E-03 (-0.1344307E-01) number of electron 1120.0000005 magnetization augmentation part 69.8521937 magnetization free energy = -0.134286774875E+04 energy without entropy= -0.134286774875E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2794007E-03 (-0.3271782E-03) number of electron 1120.0000005 magnetization augmentation part 69.8532175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9436 0.9436 free energy = -0.134286802815E+04 energy without entropy= -0.134286802815E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1715437E-04 (-0.7714338E-05) number of electron 1120.0000005 magnetization augmentation part 69.8526797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4304 0.9953 1.8655 free energy = -0.134286801100E+04 energy without entropy= -0.134286801100E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1415363E-05 (-0.7162639E-05) number of electron 1120.0000005 magnetization augmentation part 69.8526797 magnetization free energy = -0.134286800958E+04 energy without entropy= -0.134286800958E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5210 2 -38.5210 3 -39.6094 4 -39.6094 5 -39.2015 6 -39.2015 7 -39.5765 8 -39.5765 9 -38.2996 10 -38.2996 11 -38.2996 12 -38.2996 13 -39.7980 14 -39.7980 15 -39.7980 16 -39.7980 17 -98.0260 18 -98.0260 19 -98.0260 20 -98.0260 21 -98.9750 22 -98.9750 23 -98.9750 24 -98.9750 25 -98.9430 26 -98.9430 27 -98.9430 28 -98.9430 29 -97.7894 30 -97.7894 31 -97.7894 32 -97.7894 33 -95.3670 34 -95.3670 35 -95.3670 36 -95.3670 37 -96.5792 38 -96.5792 39 -97.2708 40 -97.2708 41 -97.9509 42 -97.9509 43 -98.0069 44 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-0.013405 0.002109 4.00157 9.80466 8.39521 0.007285 0.013405 0.002109 4.00157 6.25094 8.39521 0.007285 -0.013405 0.002109 6.90645 3.26941 5.93891 0.000923 -0.000980 0.001727 6.90645 12.78619 5.93891 0.000923 0.000980 0.001727 16.84600 11.29721 5.93891 0.000923 -0.000980 0.001727 16.84600 4.75839 5.93891 0.000923 0.000980 0.001727 12.90687 2.86273 8.83832 0.024366 0.001024 -0.002246 12.90687 13.19287 8.83832 0.024366 -0.001024 -0.002246 2.96732 10.89053 8.83832 0.024366 0.001024 -0.002246 2.96732 5.16507 8.83832 0.024366 -0.001024 -0.002246 16.46423 -0.00000 10.05539 0.001625 0.000000 -0.003737 6.52468 8.02780 10.05539 0.001625 0.000000 -0.003737 17.43035 -0.00000 11.34874 0.003291 0.000000 0.003108 7.49080 8.02780 11.34874 0.003291 0.000000 0.003108 19.74159 -0.00000 6.92117 -0.024014 0.000000 -0.001683 9.80204 8.02780 6.92117 -0.024014 0.000000 -0.001683 10.77315 -0.00000 11.65514 -0.030273 0.000000 0.013311 0.83360 8.02780 11.65514 -0.030273 0.000000 0.013311 14.70840 3.95695 7.16476 0.000802 -0.013861 0.009553 14.70840 12.09865 7.16476 0.000802 0.013861 0.009553 4.76885 11.98475 7.16476 0.000802 -0.013861 0.009553 4.76885 4.07085 7.16476 0.000802 0.013861 0.009553 9.98659 3.33552 6.45152 -0.000602 0.007864 0.011200 9.98659 12.72008 6.45152 -0.000602 -0.007864 0.011200 0.04704 11.36332 6.45152 -0.000602 0.007864 0.011200 0.04704 4.69228 6.45152 -0.000602 -0.007864 0.011200 10.82909 4.50854 10.98290 -0.003135 -0.004655 -0.017560 10.82909 11.54706 10.98290 -0.003135 0.004655 -0.017560 0.88954 12.53634 10.98290 -0.003135 -0.004655 -0.017560 0.88954 3.51926 10.98290 -0.003135 0.004655 -0.017560 ----------------------------------------------------------------------------------- total drift: 0.043332 0.000000 0.058707 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0139261111 eV energy without entropy= -1361.0139261111 energy(sigma->0) = -1361.01392611 d Force = 0.7102421E-03[ 0.608E-03, 0.813E-03] d Energy = 0.7614813E-03-0.512E-04 d Force =-0.5865897E+01[-0.587E+01,-0.587E+01] d Ewald =-0.5865900E+01 0.267E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000761 1 .order -0.000710 -0.000813 -0.000608 (g-gl).g = 0.605E-02 g.g = 0.579E-02 gl.gl = 0.481E-02 g(Force) = 0.579E-02 g(Stress)= 0.000E+00 ortho =-0.396E-03 gamma = 1.25715 trial = 0.15362 opt step = 0.60995 (harmonic = 0.60995) maximal distance =0.00459025 next E = -1361.014778 (d E = -0.00161) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3511730E-02 (-0.1184902E+00) number of electron 1120.0000009 magnetization augmentation part 69.8500675 magnetization free energy = -0.134286449927E+04 energy without entropy= -0.134286449927E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2474566E-02 (-0.2885224E-02) number of electron 1120.0000009 magnetization augmentation part 69.8530600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9448 0.9448 free energy = -0.134286697383E+04 energy without entropy= -0.134286697383E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1588907E-03 (-0.7301696E-04) number of electron 1120.0000009 magnetization augmentation part 69.8513828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4288 0.9972 1.8604 free energy = -0.134286681494E+04 energy without entropy= -0.134286681494E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3640249E-04 (-0.6697577E-04) number of electron 1120.0000009 magnetization augmentation part 69.8499850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 2.1093 0.8552 0.8552 free energy = -0.134286677854E+04 energy without entropy= -0.134286677854E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5207170E-05 (-0.1028153E-04) number of electron 1120.0000009 magnetization augmentation part 69.8503674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2716 2.3243 0.8681 0.9470 0.9470 free energy = -0.134286677333E+04 energy without entropy= -0.134286677333E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4954200E-06 (-0.4154299E-05) number of electron 1120.0000009 magnetization augmentation part 69.8503674 magnetization free energy = -0.134286677284E+04 energy without entropy= -0.134286677284E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5211 2 -38.5211 3 -39.6067 4 -39.6067 5 -39.2001 6 -39.2001 7 -39.5808 8 -39.5808 9 -38.3014 10 -38.3014 11 -38.3014 12 -38.3014 13 -39.7970 14 -39.7970 15 -39.7970 16 -39.7970 17 -98.0276 18 -98.0276 19 -98.0276 20 -98.0276 21 -98.9751 22 -98.9751 23 -98.9751 24 -98.9751 25 -98.9411 26 -98.9411 27 -98.9411 28 -98.9411 29 -97.7924 30 -97.7924 31 -97.7924 32 -97.7924 33 -95.3667 34 -95.3667 35 -95.3667 36 -95.3667 37 -96.5764 38 -96.5764 39 -97.2705 40 -97.2705 41 -97.9472 42 -97.9472 43 -98.0058 44 -98.0058 45 -96.5992 46 -96.5992 47 -96.5992 48 -96.5992 49 -77.2604 50 -77.2604 51 -77.2604 52 -77.2604 53 -77.5565 54 -77.5565 55 -77.5565 56 -77.5565 57 -77.4027 58 -77.4027 59 -77.4027 60 -77.4027 61 -77.7750 62 -77.7750 63 -77.7750 64 -77.7750 65 -79.2867 66 -79.2867 67 -77.6602 68 -77.6602 69 -77.6602 70 -77.6602 71 -78.9835 72 -78.9835 73 -78.9835 74 -78.9835 75 -78.4222 76 -78.4222 77 -78.4222 78 -78.4222 79 -78.2045 80 -78.2045 81 -78.2045 82 -78.2045 83 -78.4270 84 -78.4270 85 -78.4270 86 -78.4270 87 -78.5936 88 -78.5936 89 -78.5936 90 -78.5936 91 -78.5497 92 -78.5497 93 -78.5497 94 -78.5497 95 -77.6203 96 -77.6203 97 -77.6203 98 -77.6203 99 -77.5430 100 -77.5430 101 -77.5430 102 -77.5430 103 -78.7123 104 -78.7123 105 -78.7123 106 -78.7123 107 -78.7146 108 -78.7146 109 -78.7146 110 -78.7146 111 -77.2426 112 -77.2426 113 -77.2426 114 -77.2426 115 -80.2059 116 -80.2059 117 -79.2098 118 -79.2098 119 -78.1978 120 -78.1978 121 -78.7891 122 -78.7891 123 -78.6470 124 -78.6470 125 -78.6470 126 -78.6470 127 -79.4140 128 -79.4140 129 -79.4140 130 -79.4140 131 -79.7655 132 -79.7655 133 -79.7655 134 -79.7655 135 -78.4124 136 -78.4124 137 -78.4124 138 -78.4124 139 -78.5748 140 -78.5748 141 -78.5748 142 -78.5748 143 -79.6121 144 -79.6121 145 -79.6121 146 -79.6121 147 -79.2952 148 -79.2952 149 -79.2952 150 -79.2952 151 -78.4240 152 -78.4240 153 -78.4240 154 -78.4240 155 -78.2335 156 -78.2335 157 -42.8190 158 -42.8190 159 -43.3109 160 -43.3109 161 -44.2109 162 -44.2109 163 -42.9204 164 -42.9204 165 -43.1168 166 -43.1168 167 -42.6629 168 -42.6629 169 -41.2405 170 -41.2405 171 -41.7549 172 -41.7549 173 -42.1860 174 -42.1860 175 -43.0041 176 -43.0041 177 -41.8612 178 -41.8612 179 -41.8612 180 -41.8612 181 -42.7383 182 -42.7383 183 -42.7383 184 -42.7383 185 -41.8394 186 -41.8394 187 -41.8394 188 -41.8394 189 -43.0931 190 -43.0931 191 -43.0931 192 -43.0931 193 -43.0774 194 -43.0774 195 -43.0774 196 -43.0774 197 -40.6608 198 -40.6608 199 -40.6608 200 -40.6608 201 -43.8845 202 -43.8845 203 -43.8845 204 -43.8845 205 -42.5228 206 -42.5228 207 -42.5228 208 -42.5228 209 -41.3617 210 -41.3617 211 -41.3617 212 -41.3617 213 -43.1661 214 -43.1661 215 -43.1661 216 -43.1661 217 -42.0541 218 -42.0541 219 -42.0541 220 -42.0541 221 -42.9308 222 -42.9308 223 -42.9308 224 -42.9308 225 -42.7843 226 -42.7843 227 -42.7843 228 -42.7843 229 -41.9524 230 -41.9524 231 -41.9524 232 -41.9524 233 -42.6797 234 -42.6797 235 -42.6797 236 -42.6797 237 -41.3062 238 -41.3062 239 -41.3062 240 -41.3062 241 -41.9580 242 -41.9580 243 -41.5926 244 -41.5926 245 -42.6600 246 -42.6600 247 -42.4587 248 -42.4587 249 -42.9032 250 -42.9032 251 -42.9032 252 -42.9032 253 -43.4860 254 -43.4860 255 -43.4860 256 -43.4860 257 -42.9146 258 -42.9146 259 -42.9146 260 -42.9146 E-fermi : -2.2682 XC(G=0): -3.6699 alpha+bet : -2.8951 Fermi energy: -2.2681685425 k-point 1 : 0.0000 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390 -6.6476 2.00000 391 -6.6351 2.00000 392 -6.6332 2.00000 393 -6.6319 2.00000 394 -6.6213 2.00000 395 -6.6209 2.00000 396 -6.6151 2.00000 397 -6.6020 2.00000 398 -6.5719 2.00000 399 -6.4727 2.00000 400 -6.4704 2.00000 401 -6.4523 2.00000 402 -6.4434 2.00000 403 -6.4212 2.00000 404 -6.3909 2.00000 405 -6.3864 2.00000 406 -6.3751 2.00000 407 -6.3688 2.00000 408 -6.3659 2.00000 409 -6.3490 2.00000 410 -6.3328 2.00000 411 -6.2450 2.00000 412 -6.2072 2.00000 413 -6.1960 2.00000 414 -6.1841 2.00000 415 -6.1748 2.00000 416 -6.1642 2.00000 417 -6.1456 2.00000 418 -6.1288 2.00000 419 -6.0865 2.00000 420 -6.0526 2.00000 421 -6.0168 2.00000 422 -6.0058 2.00000 423 -5.9601 2.00000 424 -5.9271 2.00000 425 -5.9146 2.00000 426 -5.9051 2.00000 427 -5.9029 2.00000 428 -5.8734 2.00000 429 -5.8404 2.00000 430 -5.8378 2.00000 431 -5.8296 2.00000 432 -5.8121 2.00000 433 -5.8013 2.00000 434 -5.7907 2.00000 435 -5.7890 2.00000 436 -5.7706 2.00000 437 -5.7626 2.00000 438 -5.7617 2.00000 439 -5.7576 2.00000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0151932157 eV energy without entropy= -1361.0151932157 energy(sigma->0) = -1361.01519322 d Force = 0.1151648E-02[ 0.497E-03, 0.181E-02] d Energy = 0.1267105E-02-0.115E-03 d Force =-0.1741642E+02[-0.174E+02,-0.174E+02] d Ewald =-0.1741641E+02-0.623E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1000799E-04 (-0.2181045E-01) number of electron 1120.0000010 magnetization augmentation part 69.8533730 magnetization free energy = -0.134286676332E+04 energy without entropy= -0.134286676332E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4636976E-03 (-0.5493810E-03) number of electron 1120.0000010 magnetization augmentation part 69.8523323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 1.0606 free energy = -0.134286722702E+04 energy without entropy= -0.134286722702E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3460739E-04 (-0.1654044E-04) number of electron 1120.0000010 magnetization augmentation part 69.8527525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4376 1.0197 1.8556 free energy = -0.134286719242E+04 energy without entropy= -0.134286719242E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1660461E-05 (-0.9389892E-05) number of electron 1120.0000010 magnetization augmentation part 69.8527525 magnetization free energy = -0.134286719075E+04 energy without entropy= -0.134286719075E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5210 2 -38.5210 3 -39.6077 4 -39.6077 5 -39.2000 6 -39.2000 7 -39.5807 8 -39.5807 9 -38.3021 10 -38.3021 11 -38.3021 12 -38.3021 13 -39.7970 14 -39.7970 15 -39.7970 16 -39.7970 17 -98.0276 18 -98.0276 19 -98.0276 20 -98.0276 21 -98.9763 22 -98.9763 23 -98.9763 24 -98.9763 25 -98.9413 26 -98.9413 27 -98.9413 28 -98.9413 29 -97.7883 30 -97.7883 31 -97.7883 32 -97.7883 33 -95.3672 34 -95.3672 35 -95.3672 36 -95.3672 37 -96.5762 38 -96.5762 39 -97.2710 40 -97.2710 41 -97.9460 42 -97.9460 43 -98.0061 44 -98.0061 45 -96.5994 46 -96.5994 47 -96.5994 48 -96.5994 49 -77.2572 50 -77.2572 51 -77.2572 52 -77.2572 53 -77.5549 54 -77.5549 55 -77.5549 56 -77.5549 57 -77.3995 58 -77.3995 59 -77.3995 60 -77.3995 61 -77.7750 62 -77.7750 63 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-0.001543 19.87233 -0.00000 4.83261 -0.001821 0.000000 0.004157 9.93278 8.02780 4.83261 -0.001821 0.000000 0.004157 5.28126 3.03390 8.86006 0.003825 -0.001068 0.000308 5.28126 13.02170 8.86006 0.003825 0.001068 0.000308 15.22081 11.06170 8.86006 0.003825 -0.001068 0.000308 15.22081 4.99390 8.86006 0.003825 0.001068 0.000308 14.25416 2.98955 5.19899 0.001574 -0.007071 0.010839 14.25416 13.06605 5.19899 0.001574 0.007071 0.010839 4.31461 11.01735 5.19899 0.001574 -0.007071 0.010839 4.31461 5.03825 5.19899 0.001574 0.007071 0.010839 6.75209 5.69601 4.11983 -0.008845 0.001011 0.006968 6.75209 10.35959 4.11983 -0.008845 -0.001011 0.006968 16.69164 13.72381 4.11983 -0.008845 0.001011 0.006968 16.69164 2.33179 4.11983 -0.008845 -0.001011 0.006968 10.00639 6.16385 11.74932 0.004833 -0.012365 -0.005975 10.00639 9.89175 11.74932 0.004833 0.012365 -0.005975 0.06684 14.19165 11.74932 0.004833 -0.012365 -0.005975 0.06684 1.86395 11.74932 0.004833 0.012365 -0.005975 9.28497 1.84376 7.54460 0.009353 0.011071 0.005250 9.28497 14.21184 7.54460 0.009353 -0.011071 0.005250 19.22452 9.87156 7.54460 0.009353 0.011071 0.005250 19.22452 6.18404 7.54460 0.009353 -0.011071 0.005250 10.32842 2.01168 4.92137 -0.009822 0.003241 0.014648 10.32842 14.04392 4.92137 -0.009822 -0.003241 0.014648 0.38887 10.03948 4.92137 -0.009822 0.003241 0.014648 0.38887 6.01612 4.92137 -0.009822 -0.003241 0.014648 5.97318 2.93016 5.87963 -0.002021 0.003511 -0.010534 5.97318 13.12544 5.87963 -0.002021 -0.003511 -0.010534 15.91273 10.95796 5.87963 -0.002021 0.003511 -0.010534 15.91273 5.09764 5.87963 -0.002021 -0.003511 -0.010534 13.51449 2.61028 8.07026 -0.023819 -0.018342 -0.007623 13.51449 13.44532 8.07026 -0.023819 0.018342 -0.007623 3.57494 10.63808 8.07026 -0.023819 -0.018342 -0.007623 3.57494 5.41752 8.07026 -0.023819 0.018342 -0.007623 17.40579 -0.00000 10.36030 0.007234 0.000000 0.000253 7.46624 8.02780 10.36030 0.007234 0.000000 0.000253 8.69924 -0.00000 13.18822 -0.001989 0.000000 -0.006879 18.63879 8.02780 13.18822 -0.001989 0.000000 -0.006879 9.84017 -0.00000 14.29154 0.002094 0.000000 0.003145 19.77972 8.02780 14.29154 0.002094 0.000000 0.003145 8.35604 -0.00000 3.50593 -0.002996 0.000000 0.004196 18.29559 8.02780 3.50593 -0.002996 0.000000 0.004196 11.95668 -0.00000 8.57734 0.008487 0.000000 0.009796 2.01713 8.02780 8.57734 0.008487 0.000000 0.009796 7.61840 -0.00000 4.88310 -0.005734 0.000000 0.005066 17.55795 8.02780 4.88310 -0.005734 0.000000 0.005066 11.83820 -0.00000 7.02711 0.010782 0.000000 0.002022 1.89865 8.02780 7.02711 0.010782 0.000000 0.002022 18.79831 -0.00000 9.50655 0.010386 0.000000 -0.005539 8.85876 8.02780 9.50655 0.010386 0.000000 -0.005539 0.77682 -0.00000 4.20778 0.001664 0.000000 0.003749 10.71637 8.02780 4.20778 0.001664 0.000000 0.003749 0.50771 -0.00000 9.55515 -0.003292 0.000000 0.000557 10.44726 8.02780 9.55515 -0.003292 0.000000 0.000557 19.07191 -0.00000 4.28807 -0.002350 0.000000 0.003909 9.13236 8.02780 4.28807 -0.002350 0.000000 0.003909 4.54337 2.71954 9.45757 0.003208 0.001505 0.000877 4.54337 13.33606 9.45757 0.003208 -0.001505 0.000877 14.48292 10.74734 9.45757 0.003208 0.001505 0.000877 14.48292 5.30826 9.45757 0.003208 -0.001505 0.000877 15.11329 2.75968 4.75083 0.002555 -0.007900 -0.005430 15.11329 13.29592 4.75083 0.002555 0.007900 -0.005430 5.17374 10.78748 4.75083 0.002555 -0.007900 -0.005430 5.17374 5.26812 4.75083 0.002555 0.007900 -0.005430 6.16150 2.66819 9.17417 0.006859 -0.002258 0.003102 6.16150 13.38741 9.17417 0.006859 0.002258 0.003102 16.10105 10.69599 9.17417 0.006859 -0.002258 0.003102 16.10105 5.35961 9.17417 0.006859 0.002258 0.003102 13.71843 2.16576 5.20429 -0.005095 0.004700 0.003317 13.71843 13.88984 5.20429 -0.005095 -0.004700 0.003317 3.77888 10.19356 5.20429 -0.005095 0.004700 0.003317 3.77888 5.86204 5.20429 -0.005095 -0.004700 0.003317 7.42476 5.22120 4.67131 0.002013 0.015344 0.004290 7.42476 10.83440 4.67131 0.002013 -0.015344 0.004290 17.36431 13.24900 4.67131 0.002013 0.015344 0.004290 17.36431 2.80660 4.67131 0.002013 -0.015344 0.004290 9.11876 6.16430 12.28143 -0.002165 0.012143 -0.001980 9.11876 9.89130 12.28143 -0.002165 -0.012143 -0.001980 19.05831 14.19210 12.28143 -0.002165 0.012143 -0.001980 19.05831 1.86350 12.28143 -0.002165 -0.012143 -0.001980 6.98853 5.51907 3.19474 -0.006420 0.016621 0.004536 6.98853 10.53653 3.19474 -0.006420 -0.016621 0.004536 16.92808 13.54687 3.19474 -0.006420 0.016621 0.004536 16.92808 2.50873 3.19474 -0.006420 -0.016621 0.004536 10.63836 6.71916 12.23394 -0.004657 -0.001401 -0.006344 10.63836 9.33644 12.23394 -0.004657 0.001401 -0.006344 0.69881 14.74696 12.23394 -0.004657 -0.001401 -0.006344 0.69881 1.30864 12.23394 -0.004657 0.001401 -0.006344 8.66231 1.99354 8.33331 -0.004699 -0.005473 -0.009552 8.66231 14.06206 8.33331 -0.004699 0.005473 -0.009552 18.60186 10.02134 8.33331 -0.004699 -0.005473 -0.009552 18.60186 6.03426 8.33331 -0.004699 0.005473 -0.009552 11.18895 1.53119 4.86938 0.003606 -0.001841 -0.003537 11.18895 14.52441 4.86938 0.003606 0.001841 -0.003537 1.24940 9.55899 4.86938 0.003606 -0.001841 -0.003537 1.24940 6.49661 4.86938 0.003606 0.001841 -0.003537 9.97018 1.19020 7.83664 0.001519 -0.005132 -0.003904 9.97018 14.86540 7.83664 0.001519 0.005132 -0.003904 0.03063 9.21800 7.83664 0.001519 -0.005132 -0.003904 0.03063 6.83760 7.83664 0.001519 0.005132 -0.003904 9.63771 1.30018 4.84314 -0.002181 -0.001766 -0.004870 9.63771 14.75542 4.84314 -0.002181 0.001766 -0.004870 19.57726 9.32798 4.84314 -0.002181 -0.001766 -0.004870 19.57726 6.72762 4.84314 -0.002181 0.001766 -0.004870 5.99024 1.94184 5.91424 0.002818 -0.002009 -0.003177 5.99024 14.11376 5.91424 0.002818 0.002009 -0.003177 15.92979 9.96964 5.91424 0.002818 -0.002009 -0.003177 15.92979 6.08596 5.91424 0.002818 0.002009 -0.003177 13.94119 1.77587 8.39508 0.012477 0.003915 0.003887 13.94119 14.27973 8.39508 0.012477 -0.003915 0.003887 4.00164 9.80367 8.39508 0.012477 0.003915 0.003887 4.00164 6.25193 8.39508 0.012477 -0.003915 0.003887 6.90631 3.27014 5.93808 -0.006856 -0.003661 0.001618 6.90631 12.78546 5.93808 -0.006856 0.003661 0.001618 16.84586 11.29794 5.93808 -0.006856 -0.003661 0.001618 16.84586 4.75766 5.93808 -0.006856 0.003661 0.001618 12.90781 2.86145 8.83847 0.009900 0.007177 0.006684 12.90781 13.19415 8.83847 0.009900 -0.007177 0.006684 2.96826 10.88925 8.83847 0.009900 0.007177 0.006684 2.96826 5.16635 8.83847 0.009900 -0.007177 0.006684 16.46655 -0.00000 10.05578 0.014702 0.000000 -0.000365 6.52700 8.02780 10.05578 0.014702 0.000000 -0.000365 17.43296 -0.00000 11.34899 0.003068 0.000000 0.012650 7.49341 8.02780 11.34899 0.003068 0.000000 0.012650 19.74049 -0.00000 6.92161 -0.009944 0.000000 0.003342 9.80094 8.02780 6.92161 -0.009944 0.000000 0.003342 10.77229 -0.00000 11.65648 -0.000792 0.000000 0.004639 0.83274 8.02780 11.65648 -0.000792 0.000000 0.004639 14.70848 3.95571 7.16548 0.000129 -0.011831 -0.000473 14.70848 12.09989 7.16548 0.000129 0.011831 -0.000473 4.76893 11.98351 7.16548 0.000129 -0.011831 -0.000473 4.76893 4.07209 7.16548 0.000129 0.011831 -0.000473 9.98605 3.33589 6.45217 0.003742 0.005699 0.009329 9.98605 12.71971 6.45217 0.003742 -0.005699 0.009329 0.04650 11.36369 6.45217 0.003742 0.005699 0.009329 0.04650 4.69191 6.45217 0.003742 -0.005699 0.009329 10.82863 4.50733 10.98089 -0.012697 0.007461 -0.016234 10.82863 11.54827 10.98089 -0.012697 -0.007461 -0.016234 0.88908 12.53513 10.98089 -0.012697 0.007461 -0.016234 0.88908 3.52047 10.98089 -0.012697 -0.007461 -0.016234 ----------------------------------------------------------------------------------- total drift: 0.071568 -0.000000 0.036819 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0165131967 eV energy without entropy= -1361.0165131967 energy(sigma->0) = -1361.01651320 d Force = 0.1259026E-02[ 0.931E-03, 0.159E-02] d Energy = 0.1319981E-02-0.610E-04 d Force =-0.1117993E+02[-0.112E+02,-0.112E+02] d Ewald =-0.1117993E+02 0.285E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001320 1 .order -0.001259 -0.001587 -0.000931 (g-gl).g = 0.405E-02 g.g = 0.572E-02 gl.gl = 0.579E-02 g(Force) = 0.572E-02 g(Stress)= 0.000E+00 ortho = 0.109E-02 gamma = 0.69902 trial = 0.24489 opt step = 0.42225 (harmonic = 0.59291) maximal distance =0.00250743 next E = -1361.016874 (d E = -0.00168) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2836870E-03 (-0.1148655E-01) number of electron 1120.0000010 magnetization augmentation part 69.8548157 magnetization free energy = -0.134286690873E+04 energy without entropy= -0.134286690873E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2445735E-03 (-0.2967227E-03) number of electron 1120.0000010 magnetization augmentation part 69.8539515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0753 1.0753 free energy = -0.134286715330E+04 energy without entropy= -0.134286715330E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1936394E-04 (-0.9190152E-05) number of electron 1120.0000010 magnetization augmentation part 69.8543180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 1.0005 1.8679 free energy = -0.134286713394E+04 energy without entropy= -0.134286713394E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2935121E-06 (-0.5499182E-05) number of electron 1120.0000010 magnetization augmentation part 69.8543180 magnetization free energy = -0.134286713423E+04 energy without entropy= -0.134286713423E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5208 2 -38.5208 3 -39.6091 4 -39.6091 5 -39.2000 6 -39.2000 7 -39.5798 8 -39.5798 9 -38.3025 10 -38.3025 11 -38.3025 12 -38.3025 13 -39.7973 14 -39.7973 15 -39.7973 16 -39.7973 17 -98.0275 18 -98.0275 19 -98.0275 20 -98.0275 21 -98.9777 22 -98.9777 23 -98.9777 24 -98.9777 25 -98.9416 26 -98.9416 27 -98.9416 28 -98.9416 29 -97.7863 30 -97.7863 31 -97.7863 32 -97.7863 33 -95.3674 34 -95.3674 35 -95.3674 36 -95.3674 37 -96.5764 38 -96.5764 39 -97.2716 40 -97.2716 41 -97.9452 42 -97.9452 43 -98.0066 44 -98.0066 45 -96.5993 46 -96.5993 47 -96.5993 48 -96.5993 49 -77.2553 50 -77.2553 51 -77.2553 52 -77.2553 53 -77.5521 54 -77.5521 55 -77.5521 56 -77.5521 57 -77.3964 58 -77.3964 59 -77.3964 60 -77.3964 61 -77.7750 62 -77.7750 63 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0.021383 0.006431 0.009495 6.34660 5.37915 7.27067 -0.007865 0.001706 -0.000905 6.34660 10.67645 7.27067 -0.007865 -0.001706 -0.000905 16.28615 13.40695 7.27067 -0.007865 0.001706 -0.000905 16.28615 2.64865 7.27067 -0.007865 -0.001706 -0.000905 13.24184 5.31478 6.81947 -0.011067 -0.007070 0.007082 13.24184 10.74082 6.81947 -0.011067 0.007070 0.007082 3.30229 13.34258 6.81947 -0.011067 -0.007070 0.007082 3.30229 2.71302 6.81947 -0.011067 0.007070 0.007082 14.09845 2.76751 11.62827 -0.018332 0.010820 -0.002041 14.09845 13.28809 11.62827 -0.018332 -0.010820 -0.002041 4.15890 10.79531 11.62827 -0.018332 0.010820 -0.002041 4.15890 5.26029 11.62827 -0.018332 -0.010820 -0.002041 8.52860 -0.00000 4.46344 0.003553 -0.000000 0.016410 18.46815 8.02780 4.46344 0.003553 -0.000000 0.016410 11.29845 -0.00000 7.85501 0.007212 -0.000000 0.010724 1.35890 8.02780 7.85501 0.007212 -0.000000 0.010724 19.62852 -0.00000 8.94783 0.036361 -0.000000 0.003103 9.68897 8.02780 8.94783 0.036361 -0.000000 0.003103 19.87240 -0.00000 4.83270 -0.003899 -0.000000 0.005357 9.93285 8.02780 4.83270 -0.003899 -0.000000 0.005357 5.28141 3.03413 8.85995 0.005100 -0.001734 0.001979 5.28141 13.02147 8.85995 0.005100 0.001734 0.001979 15.22096 11.06193 8.85995 0.005100 -0.001734 0.001979 15.22096 4.99367 8.85995 0.005100 0.001734 0.001979 14.25383 2.98925 5.19907 0.003026 -0.008615 0.009488 14.25383 13.06635 5.19907 0.003026 0.008615 0.009488 4.31428 11.01705 5.19907 0.003026 -0.008615 0.009488 4.31428 5.03855 5.19907 0.003026 0.008615 0.009488 6.75189 5.69695 4.12020 -0.011255 0.003049 0.008147 6.75189 10.35865 4.12020 -0.011255 -0.003049 0.008147 16.69144 13.72475 4.12020 -0.011255 0.003049 0.008147 16.69144 2.33085 4.12020 -0.011255 -0.003049 0.008147 10.00645 6.16391 11.74879 -0.002652 -0.016079 -0.006558 10.00645 9.89169 11.74879 -0.002652 0.016079 -0.006558 0.06690 14.19171 11.74879 -0.002652 -0.016079 -0.006558 0.06690 1.86389 11.74879 -0.002652 0.016079 -0.006558 9.28513 1.84386 7.54472 0.016154 0.005366 0.002185 9.28513 14.21174 7.54472 0.016154 -0.005366 0.002185 19.22468 9.87166 7.54472 0.016154 0.005366 0.002185 19.22468 6.18394 7.54472 0.016154 -0.005366 0.002185 10.32836 2.01167 4.92149 -0.017955 0.000787 0.014382 10.32836 14.04393 4.92149 -0.017955 -0.000787 0.014382 0.38881 10.03947 4.92149 -0.017955 0.000787 0.014382 0.38881 6.01613 4.92149 -0.017955 -0.000787 0.014382 5.97308 2.93031 5.87930 -0.001499 0.009353 -0.010075 5.97308 13.12529 5.87930 -0.001499 -0.009353 -0.010075 15.91263 10.95811 5.87930 -0.001499 0.009353 -0.010075 15.91263 5.09749 5.87930 -0.001499 -0.009353 -0.010075 13.51423 2.60984 8.07025 -0.019858 -0.014778 -0.015008 13.51423 13.44576 8.07025 -0.019858 0.014778 -0.015008 3.57468 10.63764 8.07025 -0.019858 -0.014778 -0.015008 3.57468 5.41796 8.07025 -0.019858 0.014778 -0.015008 17.40640 -0.00000 10.36037 0.001645 -0.000000 0.003760 7.46685 8.02780 10.36037 0.001645 -0.000000 0.003760 8.69939 -0.00000 13.18785 -0.005050 -0.000000 -0.006520 18.63894 8.02780 13.18785 -0.005050 -0.000000 -0.006520 9.84004 -0.00000 14.29154 0.001736 -0.000000 0.002860 19.77959 8.02780 14.29154 0.001736 -0.000000 0.002860 8.35581 -0.00000 3.50621 -0.005318 -0.000000 -0.006536 18.29536 8.02780 3.50621 -0.005318 -0.000000 -0.006536 11.95686 -0.00000 8.57783 -0.000250 -0.000000 0.001760 2.01731 8.02780 8.57783 -0.000250 -0.000000 0.001760 7.61848 -0.00000 4.88338 -0.010105 -0.000000 0.006313 17.55803 8.02780 4.88338 -0.010105 -0.000000 0.006313 11.83846 -0.00000 7.02752 0.007814 -0.000000 0.004166 1.89891 8.02780 7.02752 0.007814 -0.000000 0.004166 18.79882 -0.00000 9.50689 0.006490 -0.000000 -0.002636 8.85927 8.02780 9.50689 0.006490 -0.000000 -0.002636 0.77677 -0.00000 4.20778 0.003743 -0.000000 0.002918 10.71632 8.02780 4.20778 0.003743 -0.000000 0.002918 0.50841 -0.00000 9.55525 -0.015638 -0.000000 -0.009038 10.44796 8.02780 9.55525 -0.015638 -0.000000 -0.009038 19.07196 -0.00000 4.28821 -0.002908 -0.000000 0.003214 9.13241 8.02780 4.28821 -0.002908 -0.000000 0.003214 4.54344 2.71961 9.45737 0.004032 0.001678 0.000236 4.54344 13.33599 9.45737 0.004032 -0.001678 0.000236 14.48299 10.74741 9.45737 0.004032 0.001678 0.000236 14.48299 5.30819 9.45737 0.004032 -0.001678 0.000236 15.11298 2.75919 4.75093 0.000210 -0.007182 -0.004047 15.11298 13.29641 4.75093 0.000210 0.007182 -0.004047 5.17343 10.78699 4.75093 0.000210 -0.007182 -0.004047 5.17343 5.26861 4.75093 0.000210 0.007182 -0.004047 6.16162 2.66817 9.17397 0.005424 -0.001458 0.002859 6.16162 13.38743 9.17397 0.005424 0.001458 0.002859 16.10117 10.69597 9.17397 0.005424 -0.001458 0.002859 16.10117 5.35963 9.17397 0.005424 0.001458 0.002859 13.71810 2.16545 5.20459 -0.005018 0.004903 0.003235 13.71810 13.89015 5.20459 -0.005018 -0.004903 0.003235 3.77855 10.19325 5.20459 -0.005018 0.004903 0.003235 3.77855 5.86235 5.20459 -0.005018 -0.004903 0.003235 7.42452 5.22182 4.67134 0.003590 0.013929 0.005373 7.42452 10.83378 4.67134 0.003590 -0.013929 0.005373 17.36407 13.24962 4.67134 0.003590 0.013929 0.005373 17.36407 2.80598 4.67134 0.003590 -0.013929 0.005373 9.11878 6.16427 12.28127 0.002858 0.012767 -0.004563 9.11878 9.89133 12.28127 0.002858 -0.012767 -0.004563 19.05833 14.19207 12.28127 0.002858 0.012767 -0.004563 19.05833 1.86353 12.28127 0.002858 -0.012767 -0.004563 6.98795 5.52012 3.19503 -0.005802 0.016313 0.002611 6.98795 10.53548 3.19503 -0.005802 -0.016313 0.002611 16.92750 13.54792 3.19503 -0.005802 0.016313 0.002611 16.92750 2.50768 3.19503 -0.005802 -0.016313 0.002611 10.63866 6.71894 12.23325 -0.002466 0.001065 -0.003792 10.63866 9.33666 12.23325 -0.002466 -0.001065 -0.003792 0.69911 14.74674 12.23325 -0.002466 0.001065 -0.003792 0.69911 1.30886 12.23325 -0.002466 -0.001065 -0.003792 8.66226 1.99329 8.33308 -0.007254 -0.004673 -0.004904 8.66226 14.06231 8.33308 -0.007254 0.004673 -0.004904 18.60181 10.02109 8.33308 -0.007254 -0.004673 -0.004904 18.60181 6.03451 8.33308 -0.007254 0.004673 -0.004904 11.18878 1.53121 4.86948 0.007639 -0.003676 -0.003577 11.18878 14.52439 4.86948 0.007639 0.003676 -0.003577 1.24923 9.55901 4.86948 0.007639 -0.003676 -0.003577 1.24923 6.49659 4.86948 0.007639 0.003676 -0.003577 9.97040 1.19013 7.83671 -0.002317 -0.001129 -0.005189 9.97040 14.86547 7.83671 -0.002317 0.001129 -0.005189 0.03085 9.21793 7.83671 -0.002317 -0.001129 -0.005189 0.03085 6.83767 7.83671 -0.002317 0.001129 -0.005189 9.63759 1.30000 4.84325 0.001801 0.003138 -0.004337 9.63759 14.75560 4.84325 0.001801 -0.003138 -0.004337 19.57714 9.32780 4.84325 0.001801 0.003138 -0.004337 19.57714 6.72780 4.84325 0.001801 -0.003138 -0.004337 5.99010 1.94210 5.91412 0.002711 -0.006392 -0.003170 5.99010 14.11350 5.91412 0.002711 0.006392 -0.003170 15.92965 9.96990 5.91412 0.002711 -0.006392 -0.003170 15.92965 6.08570 5.91412 0.002711 0.006392 -0.003170 13.94127 1.77574 8.39506 0.013907 -0.000755 0.005684 13.94127 14.27986 8.39506 0.013907 0.000755 0.005684 4.00172 9.80354 8.39506 0.013907 -0.000755 0.005684 4.00172 6.25206 8.39506 0.013907 0.000755 0.005684 6.90625 3.27026 5.93793 -0.007801 -0.004007 0.001370 6.90625 12.78534 5.93793 -0.007801 0.004007 0.001370 16.84580 11.29806 5.93793 -0.007801 -0.004007 0.001370 16.84580 4.75754 5.93793 -0.007801 0.004007 0.001370 12.90810 2.86123 8.83849 0.004119 0.008690 0.011900 12.90810 13.19437 8.83849 0.004119 -0.008690 0.011900 2.96855 10.88903 8.83849 0.004119 0.008690 0.011900 2.96855 5.16657 8.83849 0.004119 -0.008690 0.011900 16.46706 -0.00000 10.05585 0.018450 -0.000000 0.000470 6.52751 8.02780 10.05585 0.018450 -0.000000 0.000470 17.43350 -0.00000 11.34916 0.003129 -0.000000 0.008607 7.49395 8.02780 11.34916 0.003129 -0.000000 0.008607 19.74017 -0.00000 6.92171 -0.005355 -0.000000 0.004551 9.80062 8.02780 6.92171 -0.005355 -0.000000 0.004551 10.77202 -0.00000 11.65677 0.009232 -0.000000 0.004632 0.83247 8.02780 11.65677 0.009232 -0.000000 0.004632 14.70851 3.95538 7.16563 -0.001144 -0.010585 -0.002481 14.70851 12.10022 7.16563 -0.001144 0.010585 -0.002481 4.76896 11.98318 7.16563 -0.001144 -0.010585 -0.002481 4.76896 4.07242 7.16563 -0.001144 0.010585 -0.002481 9.98597 3.33600 6.45236 0.004355 0.005483 0.009123 9.98597 12.71960 6.45236 0.004355 -0.005483 0.009123 0.04642 11.36380 6.45236 0.004355 0.005483 0.009123 0.04642 4.69180 6.45236 0.004355 -0.005483 0.009123 10.82846 4.50713 10.98038 -0.012757 0.008533 -0.014536 10.82846 11.54847 10.98038 -0.012757 -0.008533 -0.014536 0.88891 12.53493 10.98038 -0.012757 0.008533 -0.014536 0.88891 3.52067 10.98038 -0.012757 -0.008533 -0.014536 ----------------------------------------------------------------------------------- total drift: 0.066607 0.000000 0.041299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0171103856 eV energy without entropy= -1361.0171103856 energy(sigma->0) = -1361.01711039 d Force = 0.5358350E-03[ 0.397E-03, 0.675E-03] d Energy = 0.5971889E-03-0.614E-04 d Force =-0.8096994E+01[-0.810E+01,-0.810E+01] d Ewald =-0.8096996E+01 0.223E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1878419E-02 (-0.4577966E-01) number of electron 1120.0000012 magnetization augmentation part 69.8582798 magnetization free energy = -0.134286525552E+04 energy without entropy= -0.134286525552E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.9687003E-03 (-0.1163534E-02) number of electron 1120.0000012 magnetization augmentation part 69.8566848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0661 1.0661 free energy = -0.134286622422E+04 energy without entropy= -0.134286622422E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8185266E-04 (-0.3663498E-04) number of electron 1120.0000012 magnetization augmentation part 69.8573281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4317 1.0131 1.8503 free energy = -0.134286614237E+04 energy without entropy= -0.134286614237E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9190873E-05 (-0.2192077E-04) number of electron 1120.0000012 magnetization augmentation part 69.8576978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3285 2.1270 0.9293 0.9293 free energy = -0.134286613317E+04 energy without entropy= -0.134286613317E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2763671E-05 (-0.3385114E-05) number of electron 1120.0000012 magnetization augmentation part 69.8576978 magnetization free energy = -0.134286613041E+04 energy without entropy= -0.134286613041E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5203 2 -38.5203 3 -39.6120 4 -39.6120 5 -39.2001 6 -39.2001 7 -39.5775 8 -39.5775 9 -38.3031 10 -38.3031 11 -38.3031 12 -38.3031 13 -39.7980 14 -39.7980 15 -39.7980 16 -39.7980 17 -98.0268 18 -98.0268 19 -98.0268 20 -98.0268 21 -98.9803 22 -98.9803 23 -98.9803 24 -98.9803 25 -98.9422 26 -98.9422 27 -98.9422 28 -98.9422 29 -97.7818 30 -97.7818 31 -97.7818 32 -97.7818 33 -95.3677 34 -95.3677 35 -95.3677 36 -95.3677 37 -96.5769 38 -96.5769 39 -97.2727 40 -97.2727 41 -97.9437 42 -97.9437 43 -98.0077 44 -98.0077 45 -96.5991 46 -96.5991 47 -96.5991 48 -96.5991 49 -77.2513 50 -77.2513 51 -77.2513 52 -77.2513 53 -77.5458 54 -77.5458 55 -77.5458 56 -77.5458 57 -77.3896 58 -77.3896 59 -77.3896 60 -77.3896 61 -77.7750 62 -77.7750 63 -77.7750 64 -77.7750 65 -79.2906 66 -79.2906 67 -77.6640 68 -77.6640 69 -77.6640 70 -77.6640 71 -78.9830 72 -78.9830 73 -78.9830 74 -78.9830 75 -78.4186 76 -78.4186 77 -78.4186 78 -78.4186 79 -78.1976 80 -78.1976 81 -78.1976 82 -78.1976 83 -78.4313 84 -78.4313 85 -78.4313 86 -78.4313 87 -78.6107 88 -78.6107 89 -78.6107 90 -78.6107 91 -78.5559 92 -78.5559 93 -78.5559 94 -78.5559 95 -77.6293 96 -77.6293 97 -77.6293 98 -77.6293 99 -77.5445 100 -77.5445 101 -77.5445 102 -77.5445 103 -78.7241 104 -78.7241 105 -78.7241 106 -78.7241 107 -78.7105 108 -78.7105 109 -78.7105 110 -78.7105 111 -77.2361 112 -77.2361 113 -77.2361 114 -77.2361 115 -80.2113 116 -80.2113 117 -79.2130 118 -79.2130 119 -78.1961 120 -78.1961 121 -78.7958 122 -78.7958 123 -78.6506 124 -78.6506 125 -78.6506 126 -78.6506 127 -79.4149 128 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13.05098 10.23441 0.013538 -0.001911 -0.014343 2.12537 11.03242 10.23441 0.013538 0.001911 -0.014343 2.12537 5.02318 10.23441 0.013538 -0.001911 -0.014343 6.34663 5.37958 7.27001 -0.019263 0.003400 0.000195 6.34663 10.67602 7.27001 -0.019263 -0.003400 0.000195 16.28618 13.40738 7.27001 -0.019263 0.003400 0.000195 16.28618 2.64822 7.27001 -0.019263 -0.003400 0.000195 13.24211 5.31406 6.81983 -0.028226 -0.001468 0.005425 13.24211 10.74154 6.81983 -0.028226 0.001468 0.005425 3.30256 13.34186 6.81983 -0.028226 -0.001468 0.005425 3.30256 2.71374 6.81983 -0.028226 0.001468 0.005425 14.09744 2.76790 11.62870 0.025315 0.021560 -0.007565 14.09744 13.28770 11.62870 0.025315 -0.021560 -0.007565 4.15789 10.79570 11.62870 0.025315 0.021560 -0.007565 4.15789 5.25990 11.62870 0.025315 -0.021560 -0.007565 8.52826 -0.00000 4.46352 0.016962 0.000000 0.036214 18.46781 8.02780 4.46352 0.016962 -0.000000 0.036214 11.29838 -0.00000 7.85570 0.027846 0.000000 0.022781 1.35883 8.02780 7.85570 0.027846 0.000000 0.022781 19.62899 -0.00000 8.94815 0.071875 0.000000 0.012083 9.68944 8.02780 8.94815 0.071875 0.000000 0.012083 19.87256 -0.00000 4.83287 -0.008458 0.000000 0.007347 9.93301 8.02780 4.83287 -0.008458 0.000000 0.007347 5.28169 3.03458 8.85973 0.007352 -0.003272 0.005568 5.28169 13.02102 8.85973 0.007352 0.003272 0.005568 15.22124 11.06238 8.85973 0.007352 -0.003272 0.005568 15.22124 4.99322 8.85973 0.007352 0.003272 0.005568 14.25317 2.98865 5.19924 0.008181 -0.010799 0.007762 14.25317 13.06695 5.19924 0.008181 0.010799 0.007762 4.31362 11.01645 5.19924 0.008181 -0.010799 0.007762 4.31362 5.03915 5.19924 0.008181 0.010799 0.007762 6.75151 5.69882 4.12093 -0.015039 0.008623 0.011221 6.75151 10.35678 4.12093 -0.015039 -0.008623 0.011221 16.69106 13.72662 4.12093 -0.015039 0.008623 0.011221 16.69106 2.32898 4.12093 -0.015039 -0.008623 0.011221 10.00658 6.16403 11.74774 -0.017130 -0.023255 -0.008718 10.00658 9.89157 11.74774 -0.017130 0.023255 -0.008718 0.06703 14.19183 11.74774 -0.017130 -0.023255 -0.008718 0.06703 1.86377 11.74774 -0.017130 0.023255 -0.008718 9.28544 1.84407 7.54496 0.030121 -0.005904 -0.003408 9.28544 14.21153 7.54496 0.030121 0.005904 -0.003408 19.22499 9.87187 7.54496 0.030121 -0.005904 -0.003408 19.22499 6.18373 7.54496 0.030121 0.005904 -0.003408 10.32824 2.01164 4.92175 -0.034227 -0.004339 0.013939 10.32824 14.04396 4.92175 -0.034227 0.004339 0.013939 0.38869 10.03944 4.92175 -0.034227 -0.004339 0.013939 0.38869 6.01616 4.92175 -0.034227 0.004339 0.013939 5.97288 2.93060 5.87863 -0.000565 0.021602 -0.010153 5.97288 13.12500 5.87863 -0.000565 -0.021602 -0.010153 15.91243 10.95840 5.87863 -0.000565 0.021602 -0.010153 15.91243 5.09720 5.87863 -0.000565 -0.021602 -0.010153 13.51370 2.60894 8.07022 -0.011260 -0.008569 -0.029993 13.51370 13.44666 8.07022 -0.011260 0.008569 -0.029993 3.57415 10.63674 8.07022 -0.011260 -0.008569 -0.029993 3.57415 5.41886 8.07022 -0.011260 0.008569 -0.029993 17.40764 -0.00000 10.36049 -0.008629 0.000000 0.010308 7.46809 8.02780 10.36049 -0.008629 0.000000 0.010308 8.69970 -0.00000 13.18712 -0.011267 0.000000 -0.005766 18.63925 8.02780 13.18712 -0.011267 0.000000 -0.005766 9.83979 -0.00000 14.29153 0.000985 0.000000 0.002292 19.77934 8.02780 14.29153 0.000985 -0.000000 0.002292 8.35535 -0.00000 3.50678 -0.010099 0.000000 -0.027933 18.29490 8.02780 3.50678 -0.010099 0.000000 -0.027933 11.95721 -0.00000 8.57883 -0.017367 -0.000000 -0.013697 2.01766 8.02780 8.57883 -0.017367 0.000000 -0.013697 7.61866 -0.00000 4.88395 -0.018857 0.000000 0.008808 17.55821 8.02780 4.88395 -0.018857 0.000000 0.008808 11.83896 -0.00000 7.02835 0.001992 0.000000 0.008487 1.89941 8.02780 7.02835 0.001992 0.000000 0.008487 18.79983 -0.00000 9.50757 -0.001474 0.000000 0.003110 8.86028 8.02780 9.50757 -0.001474 0.000000 0.003110 0.77668 -0.00000 4.20780 0.007727 0.000000 0.001361 10.71623 8.02780 4.20780 0.007727 0.000000 0.001361 0.50980 -0.00000 9.55545 -0.040405 0.000000 -0.028267 10.44935 8.02780 9.55545 -0.040405 0.000000 -0.028267 19.07207 -0.00000 4.28848 -0.003758 0.000000 0.002378 9.13252 8.02780 4.28848 -0.003758 0.000000 0.002378 4.54360 2.71976 9.45697 0.005717 0.002069 -0.000999 4.54360 13.33584 9.45697 0.005717 -0.002069 -0.000999 14.48315 10.74756 9.45697 0.005717 0.002069 -0.000999 14.48315 5.30804 9.45697 0.005717 -0.002069 -0.000999 15.11237 2.75821 4.75113 -0.004409 -0.005821 -0.001217 15.11237 13.29739 4.75113 -0.004409 0.005821 -0.001217 5.17282 10.78601 4.75113 -0.004409 -0.005821 -0.001217 5.17282 5.26959 4.75113 -0.004409 0.005821 -0.001217 6.16187 2.66812 9.17358 0.002355 0.000151 0.002399 6.16187 13.38748 9.17358 0.002355 -0.000151 0.002399 16.10142 10.69592 9.17358 0.002355 0.000151 0.002399 16.10142 5.35968 9.17358 0.002355 -0.000151 0.002399 13.71744 2.16482 5.20518 -0.004946 0.005550 0.002903 13.71744 13.89078 5.20518 -0.004946 -0.005550 0.002903 3.77789 10.19262 5.20518 -0.004946 0.005550 0.002903 3.77789 5.86298 5.20518 -0.004946 -0.005550 0.002903 7.42403 5.22307 4.67139 0.007023 0.011026 0.007699 7.42403 10.83253 4.67139 0.007023 -0.011026 0.007699 17.36358 13.25087 4.67139 0.007023 0.011026 0.007699 17.36358 2.80473 4.67139 0.007023 -0.011026 0.007699 9.11882 6.16421 12.28095 0.012712 0.013931 -0.009660 9.11882 9.89139 12.28095 0.012712 -0.013931 -0.009660 19.05837 14.19201 12.28095 0.012712 0.013931 -0.009660 19.05837 1.86359 12.28095 0.012712 -0.013931 -0.009660 6.98678 5.52223 3.19561 -0.004469 0.015532 -0.001432 6.98678 10.53337 3.19561 -0.004469 -0.015532 -0.001432 16.92633 13.55003 3.19561 -0.004469 0.015532 -0.001432 16.92633 2.50557 3.19561 -0.004469 -0.015532 -0.001432 10.63927 6.71852 12.23188 0.001962 0.005988 0.001188 10.63927 9.33708 12.23188 0.001962 -0.005988 0.001188 0.69972 14.74632 12.23188 0.001962 0.005988 0.001188 0.69972 1.30928 12.23188 0.001962 -0.005988 0.001188 8.66216 1.99280 8.33261 -0.012502 -0.002978 0.004411 8.66216 14.06280 8.33261 -0.012502 0.002978 0.004411 18.60171 10.02060 8.33261 -0.012502 -0.002978 0.004411 18.60171 6.03500 8.33261 -0.012502 0.002978 0.004411 11.18845 1.53125 4.86967 0.015484 -0.007125 -0.003774 11.18845 14.52435 4.86967 0.015484 0.007125 -0.003774 1.24890 9.55905 4.86967 0.015484 -0.007125 -0.003774 1.24890 6.49655 4.86967 0.015484 0.007125 -0.003774 9.97086 1.18999 7.83685 -0.010269 0.006923 -0.007815 9.97086 14.86561 7.83685 -0.010269 -0.006923 -0.007815 0.03131 9.21779 7.83685 -0.010269 0.006923 -0.007815 0.03131 6.83781 7.83685 -0.010269 -0.006923 -0.007815 9.63735 1.29965 4.84348 0.009799 0.013117 -0.003236 9.63735 14.75595 4.84348 0.009799 -0.013117 -0.003236 19.57690 9.32745 4.84348 0.009799 0.013117 -0.003236 19.57690 6.72815 4.84348 0.009799 -0.013117 -0.003236 5.98983 1.94263 5.91387 0.002487 -0.015357 -0.003078 5.98983 14.11297 5.91387 0.002487 0.015357 -0.003078 15.92938 9.97043 5.91387 0.002487 -0.015357 -0.003078 15.92938 6.08517 5.91387 0.002487 0.015357 -0.003078 13.94143 1.77548 8.39503 0.016721 -0.010076 0.009299 13.94143 14.28012 8.39503 0.016721 0.010076 0.009299 4.00188 9.80328 8.39503 0.016721 -0.010076 0.009299 4.00188 6.25232 8.39503 0.016721 0.010076 0.009299 6.90612 3.27051 5.93762 -0.009592 -0.004623 0.000952 6.90612 12.78509 5.93762 -0.009592 0.004623 0.000952 16.84567 11.29831 5.93762 -0.009592 -0.004623 0.000952 16.84567 4.75729 5.93762 -0.009592 0.004623 0.000952 12.90869 2.86078 8.83854 -0.007400 0.011530 0.022031 12.90869 13.19482 8.83854 -0.007400 -0.011530 0.022031 2.96914 10.88858 8.83854 -0.007400 0.011530 0.022031 2.96914 5.16702 8.83854 -0.007400 -0.011530 0.022031 16.46809 -0.00000 10.05598 0.026260 0.000000 0.002518 6.52854 8.02780 10.05598 0.026260 0.000000 0.002518 17.43457 -0.00000 11.34948 0.003364 0.000000 0.000955 7.49502 8.02780 11.34948 0.003364 0.000000 0.000955 19.73954 -0.00000 6.92190 0.003639 0.000000 0.007004 9.79999 8.02780 6.92190 0.003639 -0.000000 0.007004 10.77148 -0.00000 11.65736 0.029526 0.000000 0.004391 0.83193 8.02780 11.65736 0.029526 0.000000 0.004391 14.70856 3.95473 7.16594 -0.003482 -0.008125 -0.006303 14.70856 12.10087 7.16594 -0.003482 0.008125 -0.006303 4.76901 11.98253 7.16594 -0.003482 -0.008125 -0.006303 4.76901 4.07307 7.16594 -0.003482 0.008125 -0.006303 9.98580 3.33622 6.45274 0.005469 0.004921 0.008579 9.98580 12.71938 6.45274 0.005469 -0.004921 0.008579 0.04625 11.36402 6.45274 0.005469 0.004921 0.008579 0.04625 4.69158 6.45274 0.005469 -0.004921 0.008579 10.82813 4.50673 10.97935 -0.013118 0.011175 -0.010654 10.82813 11.54887 10.97935 -0.013118 -0.011175 -0.010654 0.88858 12.53453 10.97935 -0.013118 0.011175 -0.010654 0.88858 3.52107 10.97935 -0.013118 -0.011175 -0.010654 ----------------------------------------------------------------------------------- total drift: 0.065578 0.000000 0.047223 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0174148815 eV energy without entropy= -1361.0174148815 energy(sigma->0) = -1361.01741488 d Force = 0.2650008E-03[-0.264E-03, 0.794E-03] d Energy = 0.3044959E-03-0.395E-04 d Force =-0.1619373E+02[-0.162E+02,-0.162E+02] d Ewald =-0.1619373E+02-0.964E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2508862E-03 (-0.1098956E-01) number of electron 1120.0000013 magnetization augmentation part 69.8586297 magnetization free energy = -0.134286588229E+04 energy without entropy= -0.134286588229E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2288882E-03 (-0.2607271E-03) number of electron 1120.0000013 magnetization augmentation part 69.8580815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9730 0.9730 free energy = -0.134286611118E+04 energy without entropy= -0.134286611118E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1248639E-04 (-0.5546176E-05) number of electron 1120.0000013 magnetization augmentation part 69.8582263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 1.0077 1.9044 free energy = -0.134286609869E+04 energy without entropy= -0.134286609869E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.9599607E-06 (-0.4417199E-05) number of electron 1120.0000013 magnetization augmentation part 69.8582263 magnetization free energy = -0.134286609965E+04 energy without entropy= -0.134286609965E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5203 2 -38.5203 3 -39.6122 4 -39.6122 5 -39.2000 6 -39.2000 7 -39.5771 8 -39.5771 9 -38.3038 10 -38.3038 11 -38.3038 12 -38.3038 13 -39.7981 14 -39.7981 15 -39.7981 16 -39.7981 17 -98.0270 18 -98.0270 19 -98.0270 20 -98.0270 21 -98.9815 22 -98.9815 23 -98.9815 24 -98.9815 25 -98.9424 26 -98.9424 27 -98.9424 28 -98.9424 29 -97.7805 30 -97.7805 31 -97.7805 32 -97.7805 33 -95.3679 34 -95.3679 35 -95.3679 36 -95.3679 37 -96.5770 38 -96.5770 39 -97.2729 40 -97.2729 41 -97.9434 42 -97.9434 43 -98.0080 44 -98.0080 45 -96.5990 46 -96.5990 47 -96.5990 48 -96.5990 49 -77.2505 50 -77.2505 51 -77.2505 52 -77.2505 53 -77.5451 54 -77.5451 55 -77.5451 56 -77.5451 57 -77.3905 58 -77.3905 59 -77.3905 60 -77.3905 61 -77.7752 62 -77.7752 63 -77.7752 64 -77.7752 65 -79.2914 66 -79.2914 67 -77.6647 68 -77.6647 69 -77.6647 70 -77.6647 71 -78.9836 72 -78.9836 73 -78.9836 74 -78.9836 75 -78.4191 76 -78.4191 77 -78.4191 78 -78.4191 79 -78.2011 80 -78.2011 81 -78.2011 82 -78.2011 83 -78.4309 84 -78.4309 85 -78.4309 86 -78.4309 87 -78.6103 88 -78.6103 89 -78.6103 90 -78.6103 91 -78.5555 92 -78.5555 93 -78.5555 94 -78.5555 95 -77.6288 96 -77.6288 97 -77.6288 98 -77.6288 99 -77.5446 100 -77.5446 101 -77.5446 102 -77.5446 103 -78.7248 104 -78.7248 105 -78.7248 106 -78.7248 107 -78.7113 108 -78.7113 109 -78.7113 110 -78.7113 111 -77.2347 112 -77.2347 113 -77.2347 114 -77.2347 115 -80.2113 116 -80.2113 117 -79.2129 118 -79.2129 119 -78.1959 120 -78.1959 121 -78.7960 122 -78.7960 123 -78.6513 124 -78.6513 125 -78.6513 126 -78.6513 127 -79.4150 128 -79.4150 129 -79.4150 130 -79.4150 131 -79.7742 132 -79.7742 133 -79.7742 134 -79.7742 135 -78.4054 136 -78.4054 137 -78.4054 138 -78.4054 139 -78.5780 140 -78.5780 141 -78.5780 142 -78.5780 143 -79.6109 144 -79.6109 145 -79.6109 146 -79.6109 147 -79.2942 148 -79.2942 149 -79.2942 150 -79.2942 151 -78.4332 152 -78.4332 153 -78.4332 154 -78.4332 155 -78.2318 156 -78.2318 157 -42.8223 158 -42.8223 159 -43.3155 160 -43.3155 161 -44.2266 162 -44.2266 163 -42.9096 164 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-0.013648 11.31649 6.67414 7.00892 -0.001873 0.004184 -0.002435 11.31649 9.38146 7.00892 -0.001873 -0.004184 -0.002435 1.37694 14.70194 7.00892 -0.001873 0.004184 -0.002435 1.37694 1.35366 7.00892 -0.001873 -0.004184 -0.002435 9.67671 1.32720 10.61685 0.006273 -0.005551 -0.001353 9.67671 14.72840 10.61685 0.006273 0.005551 -0.001353 19.61626 9.35500 10.61685 0.006273 -0.005551 -0.001353 19.61626 6.70060 10.61685 0.006273 0.005551 -0.001353 12.06493 3.00447 10.23450 0.010341 0.005630 -0.023228 12.06493 13.05113 10.23450 0.010341 -0.005630 -0.023228 2.12538 11.03227 10.23450 0.010341 0.005630 -0.023228 2.12538 5.02333 10.23450 0.010341 -0.005630 -0.023228 6.34656 5.37980 7.26970 -0.016113 0.002778 0.003355 6.34656 10.67580 7.26970 -0.016113 -0.002778 0.003355 16.28611 13.40760 7.26970 -0.016113 0.002778 0.003355 16.28611 2.64800 7.26970 -0.016113 -0.002778 0.003355 13.24213 5.31371 6.82002 -0.028120 0.001858 0.004527 13.24213 10.74189 6.82002 -0.028120 -0.001858 0.004527 3.30258 13.34151 6.82002 -0.028120 0.001858 0.004527 3.30258 2.71409 6.82002 -0.028120 -0.001858 0.004527 14.09707 2.76817 11.62888 0.039777 0.022330 -0.010354 14.09707 13.28743 11.62888 0.039777 -0.022330 -0.010354 4.15752 10.79597 11.62888 0.039777 0.022330 -0.010354 4.15752 5.25963 11.62888 0.039777 -0.022330 -0.010354 8.52816 -0.00000 4.46370 0.017616 -0.000000 0.032173 18.46771 8.02780 4.46370 0.017616 -0.000000 0.032173 11.29846 -0.00000 7.85611 0.030955 -0.000000 0.018726 1.35891 8.02780 7.85611 0.030955 -0.000000 0.018726 19.62951 -0.00000 8.94836 0.061510 -0.000000 0.008411 9.68996 8.02780 8.94836 0.061510 -0.000000 0.008411 19.87259 -0.00000 4.83298 -0.007488 -0.000000 0.005730 9.93304 8.02780 4.83298 -0.007488 -0.000000 0.005730 5.28185 3.03479 8.85965 0.007126 -0.004022 0.005998 5.28185 13.02081 8.85965 0.007126 0.004022 0.005998 15.22140 11.06259 8.85965 0.007126 -0.004022 0.005998 15.22140 4.99301 8.85965 0.007126 0.004022 0.005998 14.25289 2.98832 5.19935 0.010279 -0.009577 0.006799 14.25289 13.06728 5.19935 0.010279 0.009577 0.006799 4.31334 11.01612 5.19935 0.010279 -0.009577 0.006799 4.31334 5.03948 5.19935 0.010279 0.009577 0.006799 6.75126 5.69974 4.12133 -0.013975 0.005912 0.009073 6.75126 10.35586 4.12133 -0.013975 -0.005912 0.009073 16.69081 13.72754 4.12133 -0.013975 0.005912 0.009073 16.69081 2.32806 4.12133 -0.013975 -0.005912 0.009073 10.00657 6.16399 11.74721 -0.017280 -0.021166 -0.004577 10.00657 9.89161 11.74721 -0.017280 0.021166 -0.004577 0.06702 14.19179 11.74721 -0.017280 -0.021166 -0.004577 0.06702 1.86381 11.74721 -0.017280 0.021166 -0.004577 9.28572 1.84415 7.54506 0.027732 -0.006812 -0.004810 9.28572 14.21145 7.54506 0.027732 0.006812 -0.004810 19.22527 9.87195 7.54506 0.027732 -0.006812 -0.004810 19.22527 6.18365 7.54506 0.027732 0.006812 -0.004810 10.32804 2.01161 4.92192 -0.029135 -0.005330 0.012564 10.32804 14.04399 4.92192 -0.029135 0.005330 0.012564 0.38849 10.03941 4.92192 -0.029135 -0.005330 0.012564 0.38849 6.01619 4.92192 -0.029135 0.005330 0.012564 5.97278 2.93082 5.87828 -0.002308 0.018439 -0.008263 5.97278 13.12478 5.87828 -0.002308 -0.018439 -0.008263 15.91233 10.95862 5.87828 -0.002308 0.018439 -0.008263 15.91233 5.09698 5.87828 -0.002308 -0.018439 -0.008263 13.51341 2.60848 8.07009 -0.007431 -0.005957 -0.030736 13.51341 13.44712 8.07009 -0.007431 0.005957 -0.030736 3.57386 10.63628 8.07009 -0.007431 -0.005957 -0.030736 3.57386 5.41932 8.07009 -0.007431 0.005957 -0.030736 17.40819 -0.00000 10.36059 -0.009220 -0.000000 0.013438 7.46864 8.02780 10.36059 -0.009220 -0.000000 0.013438 8.69980 -0.00000 13.18675 -0.010187 -0.000000 -0.004454 18.63935 8.02780 13.18675 -0.010187 -0.000000 -0.004454 9.83967 -0.00000 14.29154 0.000572 -0.000000 0.003462 19.77922 8.02780 14.29154 0.000572 -0.000000 0.003462 8.35510 -0.00000 3.50693 -0.009699 -0.000000 -0.025577 18.29465 8.02780 3.50693 -0.009699 -0.000000 -0.025577 11.95731 -0.00000 8.57924 -0.018423 -0.000000 -0.013610 2.01776 8.02780 8.57924 -0.018423 -0.000000 -0.013610 7.61866 -0.00000 4.88426 -0.020183 -0.000000 0.009061 17.55821 8.02780 4.88426 -0.020183 -0.000000 0.009061 11.83921 -0.00000 7.02878 -0.000539 -0.000000 0.010876 1.89966 8.02780 7.02878 -0.000539 -0.000000 0.010876 18.80030 -0.00000 9.50790 0.001763 -0.000000 0.001015 8.86075 8.02780 9.50790 0.001763 -0.000000 0.001015 0.77666 -0.00000 4.20781 0.007352 -0.000000 0.002138 10.71621 8.02780 4.20781 0.007352 -0.000000 0.002138 0.51030 -0.00000 9.55543 -0.034570 -0.000000 -0.023761 10.44985 8.02780 9.55543 -0.034570 -0.000000 -0.023761 19.07210 -0.00000 4.28861 -0.004579 -0.000000 0.001859 9.13255 8.02780 4.28861 -0.004579 -0.000000 0.001859 4.54369 2.71984 9.45678 0.006068 0.001981 -0.001179 4.54369 13.33576 9.45678 0.006068 -0.001981 -0.001179 14.48324 10.74764 9.45678 0.006068 0.001981 -0.001179 14.48324 5.30796 9.45678 0.006068 -0.001981 -0.001179 15.11207 2.75772 4.75122 -0.005357 -0.005510 -0.000411 15.11207 13.29788 4.75122 -0.005357 0.005510 -0.000411 5.17252 10.78552 4.75122 -0.005357 -0.005510 -0.000411 5.17252 5.27008 4.75122 -0.005357 0.005510 -0.000411 6.16200 2.66809 9.17340 0.001740 0.000336 0.002457 6.16200 13.38751 9.17340 0.001740 -0.000336 0.002457 16.10155 10.69589 9.17340 0.001740 0.000336 0.002457 16.10155 5.35971 9.17340 0.001740 -0.000336 0.002457 13.71710 2.16454 5.20548 -0.005443 0.004786 0.002745 13.71710 13.89106 5.20548 -0.005443 -0.004786 0.002745 3.77755 10.19234 5.20548 -0.005443 0.004786 0.002745 3.77755 5.86326 5.20548 -0.005443 -0.004786 0.002745 7.42383 5.22370 4.67145 0.007073 0.010613 0.007757 7.42383 10.83190 4.67145 0.007073 -0.010613 0.007757 17.36338 13.25150 4.67145 0.007073 0.010613 0.007757 17.36338 2.80410 4.67145 0.007073 -0.010613 0.007757 9.11890 6.16424 12.28075 0.014907 0.013855 -0.011000 9.11890 9.89136 12.28075 0.014907 -0.013855 -0.011000 19.05845 14.19204 12.28075 0.014907 0.013855 -0.011000 19.05845 1.86356 12.28075 0.014907 -0.013855 -0.011000 6.98621 5.52329 3.19588 -0.004309 0.015297 -0.001194 6.98621 10.53231 3.19588 -0.004309 -0.015297 -0.001194 16.92576 13.55109 3.19588 -0.004309 0.015297 -0.001194 16.92576 2.50451 3.19588 -0.004309 -0.015297 -0.001194 10.63956 6.71834 12.23123 -0.000049 0.004398 -0.000086 10.63956 9.33726 12.23123 -0.000049 -0.004398 -0.000086 0.70001 14.74614 12.23123 -0.000049 0.004398 -0.000086 0.70001 1.30946 12.23123 -0.000049 -0.004398 -0.000086 8.66206 1.99255 8.33241 -0.012099 -0.003060 0.006000 8.66206 14.06305 8.33241 -0.012099 0.003060 0.006000 18.60161 10.02035 8.33241 -0.012099 -0.003060 0.006000 18.60161 6.03525 8.33241 -0.012099 0.003060 0.006000 11.18835 1.53124 4.86974 0.012269 -0.005084 -0.003475 11.18835 14.52436 4.86974 0.012269 0.005084 -0.003475 1.24880 9.55904 4.86974 0.012269 -0.005084 -0.003475 1.24880 6.49656 4.86974 0.012269 0.005084 -0.003475 9.97104 1.18995 7.83689 -0.009832 0.006792 -0.007052 9.97104 14.86565 7.83689 -0.009832 -0.006792 -0.007052 0.03149 9.21775 7.83689 -0.009832 0.006792 -0.007052 0.03149 6.83785 7.83689 -0.009832 -0.006792 -0.007052 9.63727 1.29954 4.84357 0.008793 0.013062 -0.003017 9.63727 14.75606 4.84357 0.008793 -0.013062 -0.003017 19.57682 9.32734 4.84357 0.008793 0.013062 -0.003017 19.57682 6.72826 4.84357 0.008793 -0.013062 -0.003017 5.98971 1.94282 5.91374 0.001991 -0.013545 -0.003430 5.98971 14.11278 5.91374 0.001991 0.013545 -0.003430 15.92926 9.97062 5.91374 0.001991 -0.013545 -0.003430 15.92926 6.08498 5.91374 0.001991 0.013545 -0.003430 13.94157 1.77531 8.39505 0.016355 -0.011135 0.009422 13.94157 14.28029 8.39505 0.016355 0.011135 0.009422 4.00202 9.80311 8.39505 0.016355 -0.011135 0.009422 4.00202 6.25249 8.39505 0.016355 0.011135 0.009422 6.90603 3.27061 5.93748 -0.008556 -0.003900 0.000700 6.90603 12.78499 5.93748 -0.008556 0.003900 0.000700 16.84558 11.29841 5.93748 -0.008556 -0.003900 0.000700 16.84558 4.75719 5.93748 -0.008556 0.003900 0.000700 12.90894 2.86062 8.83866 -0.009693 0.011345 0.022969 12.90894 13.19498 8.83866 -0.009693 -0.011345 0.022969 2.96939 10.88842 8.83866 -0.009693 0.011345 0.022969 2.96939 5.16718 8.83866 -0.009693 -0.011345 0.022969 16.46869 -0.00000 10.05605 0.025015 -0.000000 0.002006 6.52914 8.02780 10.05605 0.025015 -0.000000 0.002006 17.43509 -0.00000 11.34963 0.003139 -0.000000 -0.001381 7.49554 8.02780 11.34963 0.003139 -0.000000 -0.001381 19.73925 -0.00000 6.92203 0.007272 -0.000000 0.007679 9.79970 8.02780 6.92203 0.007272 -0.000000 0.007679 10.77135 -0.00000 11.65765 0.035452 -0.000000 0.003500 0.83180 8.02780 11.65765 0.035452 -0.000000 0.003500 14.70857 3.95439 7.16607 -0.004100 -0.007345 -0.007990 14.70857 12.10121 7.16607 -0.004100 0.007345 -0.007990 4.76902 11.98219 7.16607 -0.004100 -0.007345 -0.007990 4.76902 4.07341 7.16607 -0.004100 0.007345 -0.007990 9.98574 3.33635 6.45295 0.006263 0.004198 0.006598 9.98574 12.71925 6.45295 0.006263 -0.004198 0.006598 0.04619 11.36415 6.45295 0.006263 0.004198 0.006598 0.04619 4.69145 6.45295 0.006263 -0.004198 0.006598 10.82792 4.50658 10.97882 -0.012721 0.011278 -0.009186 10.82792 11.54902 10.97882 -0.012721 -0.011278 -0.009186 0.88837 12.53438 10.97882 -0.012721 0.011278 -0.009186 0.88837 3.52122 10.97882 -0.012721 -0.011278 -0.009186 ----------------------------------------------------------------------------------- total drift: 0.077455 0.000000 0.070237 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0179752707 eV energy without entropy= -1361.0179752707 energy(sigma->0) = -1361.01797527 d Force = 0.5322893E-03[ 0.439E-03, 0.625E-03] d Energy = 0.5603892E-03-0.281E-04 d Force =-0.8107851E+01[-0.811E+01,-0.811E+01] d Ewald =-0.8107850E+01-0.949E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000560 1 .order -0.000532 -0.000625 -0.000439 (g-gl).g = 0.114E-01 g.g = 0.890E-02 gl.gl = 0.572E-02 g(Force) = 0.890E-02 g(Stress)= 0.000E+00 ortho =-0.745E-03 gamma = 1.99127 trial = 0.08436 opt step = 0.28325 (harmonic = 0.28325) maximal distance =0.00356157 next E = -1361.018465 (d E = -0.00105) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1744666E-02 (-0.6128465E-01) number of electron 1120.0000015 magnetization augmentation part 69.8610124 magnetization free energy = -0.134286435402E+04 energy without entropy= -0.134286435402E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1250058E-02 (-0.1446693E-02) number of electron 1120.0000015 magnetization augmentation part 69.8597656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9742 0.9742 free energy = -0.134286560408E+04 energy without entropy= -0.134286560408E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7981688E-04 (-0.3525302E-04) number of electron 1120.0000015 magnetization augmentation part 69.8600595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 1.0147 1.8614 free energy = -0.134286552427E+04 energy without entropy= -0.134286552427E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1187068E-04 (-0.2762787E-04) number of electron 1120.0000015 magnetization augmentation part 69.8603165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 2.1350 0.9070 0.9070 free energy = -0.134286551240E+04 energy without entropy= -0.134286551240E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1350898E-05 (-0.4143459E-05) number of electron 1120.0000015 magnetization augmentation part 69.8603165 magnetization free energy = -0.134286551104E+04 energy without entropy= -0.134286551104E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5206 2 -38.5206 3 -39.6105 4 -39.6105 5 -39.1998 6 -39.1998 7 -39.5779 8 -39.5779 9 -38.3057 10 -38.3057 11 -38.3057 12 -38.3057 13 -39.7980 14 -39.7980 15 -39.7980 16 -39.7980 17 -98.0281 18 -98.0281 19 -98.0281 20 -98.0281 21 -98.9832 22 -98.9832 23 -98.9832 24 -98.9832 25 -98.9422 26 -98.9422 27 -98.9422 28 -98.9422 29 -97.7773 30 -97.7773 31 -97.7773 32 -97.7773 33 -95.3690 34 -95.3690 35 -95.3690 36 -95.3690 37 -96.5764 38 -96.5764 39 -97.2728 40 -97.2728 41 -97.9424 42 -97.9424 43 -98.0079 44 -98.0079 45 -96.5994 46 -96.5994 47 -96.5994 48 -96.5994 49 -77.2494 50 -77.2494 51 -77.2494 52 -77.2494 53 -77.5423 54 -77.5423 55 -77.5423 56 -77.5423 57 -77.3923 58 -77.3923 59 -77.3923 60 -77.3923 61 -77.7773 62 -77.7773 63 -77.7773 64 -77.7773 65 -79.2945 66 -79.2945 67 -77.6650 68 -77.6650 69 -77.6650 70 -77.6650 71 -78.9836 72 -78.9836 73 -78.9836 74 -78.9836 75 -78.4203 76 -78.4203 77 -78.4203 78 -78.4203 79 -78.2084 80 -78.2084 81 -78.2084 82 -78.2084 83 -78.4287 84 -78.4287 85 -78.4287 86 -78.4287 87 -78.6083 88 -78.6083 89 -78.6083 90 -78.6083 91 -78.5541 92 -78.5541 93 -78.5541 94 -78.5541 95 -77.6302 96 -77.6302 97 -77.6302 98 -77.6302 99 -77.5460 100 -77.5460 101 -77.5460 102 -77.5460 103 -78.7258 104 -78.7258 105 -78.7258 106 -78.7258 107 -78.7122 108 -78.7122 109 -78.7122 110 -78.7122 111 -77.2290 112 -77.2290 113 -77.2290 114 -77.2290 115 -80.2110 116 -80.2110 117 -79.2121 118 -79.2121 119 -78.1946 120 -78.1946 121 -78.7951 122 -78.7951 123 -78.6533 124 -78.6533 125 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0.83148 8.02780 11.65835 0.049900 -0.000000 0.000218 14.70860 3.95358 7.16636 -0.005556 -0.005939 -0.012247 14.70860 12.10202 7.16636 -0.005556 0.005939 -0.012247 4.76905 11.98138 7.16636 -0.005556 -0.005939 -0.012247 4.76905 4.07422 7.16636 -0.005556 0.005939 -0.012247 9.98560 3.33664 6.45345 0.008314 0.002551 0.001812 9.98560 12.71896 6.45345 0.008314 -0.002551 0.001812 0.04605 11.36444 6.45345 0.008314 0.002551 0.001812 0.04605 4.69116 6.45345 0.008314 -0.002551 0.001812 10.82742 4.50623 10.97757 -0.011398 0.011342 -0.006031 10.82742 11.54937 10.97757 -0.011398 -0.011342 -0.006031 0.88787 12.53403 10.97757 -0.011398 0.011342 -0.006031 0.88787 3.52157 10.97757 -0.011398 -0.011342 -0.006031 ----------------------------------------------------------------------------------- total drift: 0.093360 0.000000 0.065341 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0187815481 eV energy without entropy= -1361.0187815481 energy(sigma->0) = -1361.01878155 d Force = 0.7642112E-03[ 0.493E-03, 0.104E-02] d Energy = 0.8062774E-03-0.421E-04 d Force =-0.1910841E+02[-0.191E+02,-0.191E+02] d Ewald =-0.1910842E+02 0.213E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7850709E-02 (-0.2445627E+00) number of electron 1120.0000018 magnetization augmentation part 69.8656023 magnetization free energy = -0.134285766169E+04 energy without entropy= -0.134285766169E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5035632E-02 (-0.5763803E-02) number of electron 1120.0000018 magnetization augmentation part 69.8633560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9725 0.9725 free energy = -0.134286269732E+04 energy without entropy= -0.134286269732E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3248387E-03 (-0.1392845E-03) number of electron 1120.0000018 magnetization augmentation part 69.8637398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 1.0165 1.8691 free energy = -0.134286237248E+04 energy without entropy= -0.134286237248E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6346506E-04 (-0.1094217E-03) number of electron 1120.0000018 magnetization augmentation part 69.8641256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 2.1311 0.9094 0.9094 free energy = -0.134286230901E+04 energy without entropy= -0.134286230901E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7683775E-05 (-0.1824721E-04) number of electron 1120.0000018 magnetization augmentation part 69.8638642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 2.4742 1.0291 1.0291 0.8067 free energy = -0.134286230133E+04 energy without entropy= -0.134286230133E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4279107E-05 (-0.5312664E-05) number of electron 1120.0000018 magnetization augmentation part 69.8638642 magnetization free energy = -0.134286230561E+04 energy without entropy= -0.134286230561E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5214 2 -38.5214 3 -39.6062 4 -39.6062 5 -39.1995 6 -39.1995 7 -39.5801 8 -39.5801 9 -38.3099 10 -38.3099 11 -38.3099 12 -38.3099 13 -39.7975 14 -39.7975 15 -39.7975 16 -39.7975 17 -98.0309 18 -98.0309 19 -98.0309 20 -98.0309 21 -98.9863 22 -98.9863 23 -98.9863 24 -98.9863 25 -98.9415 26 -98.9415 27 -98.9415 28 -98.9415 29 -97.7711 30 -97.7711 31 -97.7711 32 -97.7711 33 -95.3714 34 -95.3714 35 -95.3714 36 -95.3714 37 -96.5746 38 -96.5746 39 -97.2724 40 -97.2724 41 -97.9404 42 -97.9404 43 -98.0071 44 -98.0071 45 -96.6003 46 -96.6003 47 -96.6003 48 -96.6003 49 -77.2479 50 -77.2479 51 -77.2479 52 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0.009977 4.00303 9.80194 8.39520 0.013459 -0.019053 0.009977 4.00303 6.25366 8.39520 0.013459 0.019053 0.009977 6.90533 3.27131 5.93649 -0.000488 0.001953 -0.000961 6.90533 12.78429 5.93649 -0.000488 -0.001953 -0.000961 16.84488 11.29911 5.93649 -0.000488 0.001953 -0.000961 16.84488 4.75649 5.93649 -0.000488 -0.001953 -0.000961 12.91072 2.85946 8.83947 -0.025656 0.009140 0.028306 12.91072 13.19614 8.83947 -0.025656 -0.009140 0.028306 2.97117 10.88726 8.83947 -0.025656 0.009140 0.028306 2.97117 5.16834 8.83947 -0.025656 -0.009140 0.028306 16.47290 -0.00000 10.05656 0.016025 0.000000 -0.001530 6.53335 8.02780 10.05656 0.016025 0.000000 -0.001530 17.43878 -0.00000 11.35074 0.002019 0.000000 -0.017637 7.49923 8.02780 11.35074 0.002019 0.000000 -0.017637 19.73724 -0.00000 6.92289 0.031337 0.000000 0.010677 9.79769 8.02780 6.92289 0.031337 0.000000 0.010677 10.77040 -0.00000 11.65974 0.078782 0.000000 -0.006347 0.83085 8.02780 11.65974 0.078782 0.000000 -0.006347 14.70866 3.95196 7.16693 -0.008208 -0.003668 -0.020816 14.70866 12.10364 7.16693 -0.008208 0.003668 -0.020816 4.76911 11.97976 7.16693 -0.008208 -0.003668 -0.020816 4.76911 4.07584 7.16693 -0.008208 0.003668 -0.020816 9.98532 3.33723 6.45446 0.012417 -0.000165 -0.008132 9.98532 12.71837 6.45446 0.012417 0.000165 -0.008132 0.04577 11.36503 6.45446 0.012417 -0.000165 -0.008132 0.04577 4.69057 6.45446 0.012417 0.000165 -0.008132 10.82642 4.50554 10.97508 -0.008954 0.011455 0.000076 10.82642 11.55006 10.97508 -0.008954 -0.011455 0.000076 0.88687 12.53334 10.97508 -0.008954 0.011455 0.000076 0.88687 3.52226 10.97508 -0.008954 -0.011455 0.000076 ----------------------------------------------------------------------------------- total drift: 0.107516 0.000000 0.079754 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0183712815 eV energy without entropy= -1361.0183712815 energy(sigma->0) = -1361.01837128 d Force =-0.4583999E-03[-0.190E-02, 0.986E-03] d Energy =-0.4102666E-03-0.481E-04 d Force =-0.3819515E+02[-0.382E+02,-0.382E+02] d Ewald =-0.3819515E+02-0.272E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4615404E-03 (-0.1059611E+00) number of electron 1120.0000016 magnetization augmentation part 69.8603196 magnetization free energy = -0.134286276287E+04 energy without entropy= -0.134286276287E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2140281E-02 (-0.2459217E-02) number of electron 1120.0000016 magnetization augmentation part 69.8621726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9633 0.9633 free energy = -0.134286490315E+04 energy without entropy= -0.134286490315E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1409715E-03 (-0.6008284E-04) number of electron 1120.0000016 magnetization augmentation part 69.8615162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 1.0216 1.8521 free energy = -0.134286476218E+04 energy without entropy= -0.134286476218E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2104262E-04 (-0.4811095E-04) number of electron 1120.0000016 magnetization augmentation part 69.8611557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 2.1219 0.9066 0.9066 free energy = -0.134286474114E+04 energy without entropy= -0.134286474114E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6445334E-06 (-0.7617652E-05) number of electron 1120.0000016 magnetization augmentation part 69.8611557 magnetization free energy = -0.134286474049E+04 energy without entropy= -0.134286474049E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5211 2 -38.5211 3 -39.6085 4 -39.6085 5 -39.1996 6 -39.1996 7 -39.5798 8 -39.5798 9 -38.3085 10 -38.3085 11 -38.3085 12 -38.3085 13 -39.7974 14 -39.7974 15 -39.7974 16 -39.7974 17 -98.0303 18 -98.0303 19 -98.0303 20 -98.0303 21 -98.9847 22 -98.9847 23 -98.9847 24 -98.9847 25 -98.9416 26 -98.9416 27 -98.9416 28 -98.9416 29 -97.7766 30 -97.7766 31 -97.7766 32 -97.7766 33 -95.3703 34 -95.3703 35 -95.3703 36 -95.3703 37 -96.5752 38 -96.5752 39 -97.2726 40 -97.2726 41 -97.9415 42 -97.9415 43 -98.0068 44 -98.0068 45 -96.5999 46 -96.5999 47 -96.5999 48 -96.5999 49 -77.2496 50 -77.2496 51 -77.2496 52 -77.2496 53 -77.5405 54 -77.5405 55 -77.5405 56 -77.5405 57 -77.3944 58 -77.3944 59 -77.3944 60 -77.3944 61 -77.7801 62 -77.7801 63 -77.7801 64 -77.7801 65 -79.2979 66 -79.2979 67 -77.6656 68 -77.6656 69 -77.6656 70 -77.6656 71 -78.9835 72 -78.9835 73 -78.9835 74 -78.9835 75 -78.4210 76 -78.4210 77 -78.4210 78 -78.4210 79 -78.2134 80 -78.2134 81 -78.2134 82 -78.2134 83 -78.4265 84 -78.4265 85 -78.4265 86 -78.4265 87 -78.6070 88 -78.6070 89 -78.6070 90 -78.6070 91 -78.5533 92 -78.5533 93 -78.5533 94 -78.5533 95 -77.6330 96 -77.6330 97 -77.6330 98 -77.6330 99 -77.5476 100 -77.5476 101 -77.5476 102 -77.5476 103 -78.7271 104 -78.7271 105 -78.7271 106 -78.7271 107 -78.7122 108 -78.7122 109 -78.7122 110 -78.7122 111 -77.2251 112 -77.2251 113 -77.2251 114 -77.2251 115 -80.2101 116 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0189643370 eV energy without entropy= -1361.0189643370 energy(sigma->0) = -1361.01896434 d Force = 0.6210351E-03[-0.114E-04, 0.125E-02] d Energy = 0.5930555E-03 0.280E-04 d Force = 0.2515378E+02[ 0.252E+02, 0.251E+02] d Ewald = 0.2515378E+02 0.428E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4558696E-03 (-0.1393142E-01) number of electron 1120.0000017 magnetization augmentation part 69.8590986 magnetization free energy = -0.134286519701E+04 energy without entropy= -0.134286519701E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2821371E-03 (-0.3367155E-03) number of electron 1120.0000017 magnetization augmentation part 69.8606168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0896 1.0896 free energy = -0.134286547914E+04 energy without entropy= -0.134286547914E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3058134E-04 (-0.9380759E-05) number of electron 1120.0000017 magnetization augmentation part 69.8597357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4933 1.0254 1.9612 free energy = -0.134286544856E+04 energy without entropy= -0.134286544856E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2643283E-05 (-0.5152910E-05) number of electron 1120.0000017 magnetization augmentation part 69.8597357 magnetization free energy = -0.134286544592E+04 energy without entropy= -0.134286544592E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 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0.000305 -0.003230 0.04597 4.69083 6.45399 0.010601 -0.000305 -0.003230 10.82680 4.50594 10.97618 -0.009277 0.010116 -0.004900 10.82680 11.54966 10.97618 -0.009277 -0.010116 -0.004900 0.88725 12.53374 10.97618 -0.009277 0.010116 -0.004900 0.88725 3.52186 10.97618 -0.009277 -0.010116 -0.004900 ----------------------------------------------------------------------------------- total drift: 0.123937 -0.000000 0.075573 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0202737145 eV energy without entropy= -1361.0202737145 energy(sigma->0) = -1361.02027371 d Force = 0.1273396E-02[ 0.104E-02, 0.151E-02] d Energy = 0.1309377E-02-0.360E-04 d Force =-0.5168933E+01[-0.517E+01,-0.517E+01] d Ewald =-0.5168932E+01-0.904E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001309 1 .order -0.001273 -0.001505 -0.001041 (g-gl).g = 0.479E-02 g.g = 0.993E-02 gl.gl = 0.890E-02 g(Force) = 0.993E-02 g(Stress)= 0.000E+00 ortho = 0.436E-04 gamma = 0.53802 trial = 0.15130 opt step = 0.49098 (harmonic = 0.49098) maximal distance =0.00370801 next E = -1361.021407 (d E = -0.00244) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1200808E-02 (-0.7023659E-01) number of electron 1120.0000020 magnetization augmentation part 69.8543218 magnetization free energy = -0.134286424776E+04 energy without entropy= -0.134286424776E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1454950E-02 (-0.1729868E-02) number of electron 1120.0000020 magnetization augmentation part 69.8579048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0906 1.0906 free energy = -0.134286570271E+04 energy without entropy= -0.134286570271E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1460922E-03 (-0.5038075E-04) number of electron 1120.0000020 magnetization augmentation part 69.8558373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4930 1.0171 1.9690 free energy = -0.134286555661E+04 energy without entropy= -0.134286555661E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2025643E-04 (-0.2866814E-04) number of electron 1120.0000020 magnetization augmentation part 69.8545996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3872 2.1982 0.9817 0.9817 free energy = -0.134286553636E+04 energy without entropy= -0.134286553636E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5204784E-06 (-0.4883003E-05) number of electron 1120.0000020 magnetization augmentation part 69.8545996 magnetization free energy = -0.134286553584E+04 energy without entropy= -0.134286553584E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5234 2 -38.5234 3 -39.6036 4 -39.6036 5 -39.1983 6 -39.1983 7 -39.5829 8 -39.5829 9 -38.3070 10 -38.3070 11 -38.3070 12 -38.3070 13 -39.7973 14 -39.7973 15 -39.7973 16 -39.7973 17 -98.0313 18 -98.0313 19 -98.0313 20 -98.0313 21 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----------------------------------------------------------------------------------- total drift: 0.107071 0.000000 0.060737 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0217206340 eV energy without entropy= -1361.0217206340 energy(sigma->0) = -1361.02172063 d Force = 0.1404381E-02[ 0.471E-03, 0.234E-02] d Energy = 0.1446920E-02-0.425E-04 d Force =-0.1160631E+02[-0.116E+02,-0.116E+02] d Ewald =-0.1160631E+02-0.662E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3842844E-03 (-0.4439713E-02) number of electron 1120.0000021 magnetization augmentation part 69.8540342 magnetization free energy = -0.134286515207E+04 energy without entropy= -0.134286515207E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9361481E-04 (-0.1110809E-03) number of electron 1120.0000021 magnetization augmentation part 69.8549829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0999 1.0999 free energy = -0.134286524569E+04 energy without entropy= -0.134286524569E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.8741481E-05 (-0.2481185E-05) number of electron 1120.0000021 magnetization augmentation part 69.8549829 magnetization free energy = -0.134286523695E+04 energy without entropy= -0.134286523695E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5239 2 -38.5239 3 -39.6026 4 -39.6026 5 -39.1981 6 -39.1981 7 -39.5837 8 -39.5837 9 -38.3069 10 -38.3069 11 -38.3069 12 -38.3069 13 -39.7972 14 -39.7972 15 -39.7972 16 -39.7972 17 -98.0314 18 -98.0314 19 -98.0314 20 -98.0314 21 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----------------------------------------------------------------------------------- total drift: 0.113447 0.000000 0.074531 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0217638526 eV energy without entropy= -1361.0217638526 energy(sigma->0) = -1361.02176385 d Force = 0.4558274E-04[-0.274E-04, 0.119E-03] d Energy = 0.4321864E-04 0.236E-05 d Force =-0.2924259E+01[-0.292E+01,-0.292E+01] d Ewald =-0.2924259E+01-0.669E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2019644E-03 (-0.2749235E-01) number of electron 1120.0000022 magnetization augmentation part 69.8513226 magnetization free energy = -0.134286504372E+04 energy without entropy= -0.134286504372E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5780176E-03 (-0.6998283E-03) number of electron 1120.0000022 magnetization augmentation part 69.8538266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1023 1.1023 free energy = -0.134286562174E+04 energy without entropy= -0.134286562174E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5746759E-04 (-0.2260221E-04) number of electron 1120.0000022 magnetization augmentation part 69.8525210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4971 1.0187 1.9755 free energy = -0.134286556427E+04 energy without entropy= -0.134286556427E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8308503E-05 (-0.1145857E-04) number of electron 1120.0000022 magnetization augmentation part 69.8518765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 2.2372 0.9749 0.9749 free energy = -0.134286555596E+04 energy without entropy= -0.134286555596E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.4289323E-06 (-0.1619533E-05) number of electron 1120.0000022 magnetization augmentation part 69.8518765 magnetization free energy = -0.134286555553E+04 energy without entropy= -0.134286555553E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 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8.84059 0.005904 -0.007385 -0.014438 12.91050 13.19612 8.84059 0.005904 0.007385 -0.014438 2.97095 10.88728 8.84059 0.005904 -0.007385 -0.014438 2.97095 5.16832 8.84059 0.005904 0.007385 -0.014438 16.47481 -0.00000 10.05666 0.003166 -0.000000 -0.002236 6.53526 8.02780 10.05666 0.003166 -0.000000 -0.002236 17.43987 -0.00000 11.35086 -0.000134 -0.000000 0.021380 7.50032 8.02780 11.35086 -0.000134 -0.000000 0.021380 19.73785 -0.00000 6.92356 0.034062 -0.000000 0.005679 9.79830 8.02780 6.92356 0.034062 -0.000000 0.005679 10.77273 -0.00000 11.66002 0.010869 -0.000000 -0.021093 0.83318 8.02780 11.66002 0.010869 -0.000000 -0.021093 14.70836 3.95107 7.16640 -0.008509 -0.001367 -0.015479 14.70836 12.10453 7.16640 -0.008509 0.001367 -0.015479 4.76881 11.97887 7.16640 -0.008509 -0.001367 -0.015479 4.76881 4.07673 7.16640 -0.008509 0.001367 -0.015479 9.98572 3.33749 6.45472 0.009958 -0.004403 -0.006520 9.98572 12.71811 6.45472 0.009958 0.004403 -0.006520 0.04617 11.36529 6.45472 0.009958 -0.004403 -0.006520 0.04617 4.69031 6.45472 0.009958 0.004403 -0.006520 10.82557 4.50576 10.97384 -0.001124 0.002345 -0.008400 10.82557 11.54984 10.97384 -0.001124 -0.002345 -0.008400 0.88602 12.53356 10.97384 -0.001124 0.002345 -0.008400 0.88602 3.52204 10.97384 -0.001124 -0.002345 -0.008400 ----------------------------------------------------------------------------------- total drift: 0.100288 -0.000000 0.068232 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0230907025 eV energy without entropy= -1361.0230907025 energy(sigma->0) = -1361.02309070 d Force = 0.1321635E-02[ 0.813E-03, 0.183E-02] d Energy = 0.1326850E-02-0.521E-05 d Force =-0.7402106E+01[-0.740E+01,-0.740E+01] d Ewald =-0.7402105E+01-0.113E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001327 1 .order -0.001322 -0.001830 -0.000813 (g-gl).g = 0.940E-02 g.g = 0.860E-02 gl.gl = 0.993E-02 g(Force) = 0.860E-02 g(Stress)= 0.000E+00 ortho =-0.320E-03 gamma = 0.94700 trial = 0.22070 opt step = 0.39704 (harmonic = 0.39704) maximal distance =0.00316382 next E = -1361.023410 (d E = -0.00165) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.8410433E-03 (-0.1763860E-01) number of electron 1120.0000023 magnetization augmentation part 69.8499911 magnetization free energy = -0.134286471492E+04 energy without entropy= -0.134286471492E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3813610E-03 (-0.4580471E-03) number of electron 1120.0000023 magnetization augmentation part 69.8519719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0924 1.0924 free energy = -0.134286509628E+04 energy without entropy= -0.134286509628E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4149975E-04 (-0.1381626E-04) number of electron 1120.0000023 magnetization augmentation part 69.8508981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 1.0131 1.9906 free energy = -0.134286505478E+04 energy without entropy= -0.134286505478E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.7703857E-05 (-0.7452990E-05) number of electron 1120.0000023 magnetization augmentation part 69.8508981 magnetization free energy = -0.134286504708E+04 energy without entropy= -0.134286504708E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5293 2 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6.82233 0.005177 0.005162 0.000509 3.30171 2.71709 6.82233 0.005177 -0.005162 0.000509 14.09701 2.77252 11.62969 -0.021848 -0.011579 0.004063 14.09701 13.28308 11.62969 -0.021848 0.011579 0.004063 4.15746 10.80032 11.62969 -0.021848 -0.011579 0.004063 4.15746 5.25528 11.62969 -0.021848 0.011579 0.004063 8.52755 -0.00000 4.46585 -0.026284 -0.000000 0.007202 18.46710 8.02780 4.46585 -0.026284 -0.000000 0.007202 11.30067 -0.00000 7.86030 -0.024362 -0.000000 0.014377 1.36112 8.02780 7.86030 -0.024362 -0.000000 0.014377 19.63478 -0.00000 8.94975 0.022897 -0.000000 -0.001329 9.69523 8.02780 8.94975 0.022897 -0.000000 -0.001329 19.87281 -0.00000 4.83403 -0.004020 -0.000000 -0.001021 9.93326 8.02780 4.83403 -0.004020 -0.000000 -0.001021 5.28385 3.03676 8.85918 -0.000335 0.007601 -0.006203 5.28385 13.01884 8.85918 -0.000335 -0.007601 -0.006203 15.22340 11.06456 8.85918 -0.000335 0.007601 -0.006203 15.22340 4.99104 8.85918 -0.000335 -0.007601 -0.006203 14.25070 2.98471 5.20087 -0.002462 0.002510 0.007355 14.25070 13.07089 5.20087 -0.002462 -0.002510 0.007355 4.31115 11.01251 5.20087 -0.002462 0.002510 0.007355 4.31115 5.04309 5.20087 -0.002462 -0.002510 0.007355 6.74824 5.70925 4.12562 -0.002136 0.002174 0.002741 6.74824 10.34635 4.12562 -0.002136 -0.002174 0.002741 16.68779 13.73705 4.12562 -0.002136 0.002174 0.002741 16.68779 2.31855 4.12562 -0.002136 -0.002174 0.002741 10.00608 6.16295 11.74214 0.009023 -0.009246 -0.011859 10.00608 9.89265 11.74214 0.009023 0.009246 -0.011859 0.06653 14.19075 11.74214 0.009023 -0.009246 -0.011859 0.06653 1.86485 11.74214 0.009023 0.009246 -0.011859 9.28901 1.84481 7.54584 -0.015948 0.001057 0.008522 9.28901 14.21079 7.54584 -0.015948 -0.001057 0.008522 19.22856 9.87261 7.54584 -0.015948 0.001057 0.008522 19.22856 6.18299 7.54584 -0.015948 -0.001057 0.008522 10.32608 2.01098 4.92431 0.001329 0.009062 0.004744 10.32608 14.04462 4.92431 0.001329 -0.009062 0.004744 0.38653 10.03878 4.92431 0.001329 0.009062 0.004744 0.38653 6.01682 4.92431 0.001329 -0.009062 0.004744 5.97123 2.93306 5.87443 -0.001268 -0.003897 0.001365 5.97123 13.12254 5.87443 -0.001268 0.003897 0.001365 15.91078 10.96086 5.87443 -0.001268 -0.003897 0.001365 15.91078 5.09474 5.87443 -0.001268 0.003897 0.001365 13.51049 2.60366 8.06749 -0.005505 -0.005788 0.031160 13.51049 13.45194 8.06749 -0.005505 0.005788 0.031160 3.57094 10.63146 8.06749 -0.005505 -0.005788 0.031160 3.57094 5.42414 8.06749 -0.005505 0.005788 0.031160 17.41403 -0.00000 10.36269 0.016536 -0.000000 -0.006950 7.47448 8.02780 10.36269 0.016536 -0.000000 -0.006950 8.70063 -0.00000 13.18324 -0.006161 -0.000000 0.007320 18.64018 8.02780 13.18324 -0.006161 -0.000000 0.007320 9.83837 -0.00000 14.29209 -0.008525 -0.000000 0.000082 19.77792 8.02780 14.29209 -0.008525 -0.000000 0.000082 8.35223 -0.00000 3.50868 -0.001775 -0.000000 0.011466 18.29178 8.02780 3.50868 -0.001775 -0.000000 0.011466 11.95779 -0.00000 8.58358 0.009892 -0.000000 0.018616 2.01824 8.02780 8.58358 0.009892 -0.000000 0.018616 7.61765 -0.00000 4.88774 0.009996 -0.000000 -0.005438 17.55720 8.02780 4.88774 0.009996 -0.000000 -0.005438 11.84136 -0.00000 7.03399 0.018817 -0.000000 -0.018074 1.90181 8.02780 7.03399 0.018817 -0.000000 -0.018074 18.80627 -0.00000 9.51060 0.001132 -0.000000 -0.003260 8.86672 8.02780 9.51060 0.001132 -0.000000 -0.003260 0.77674 -0.00000 4.20842 0.000123 -0.000000 0.007185 10.71629 8.02780 4.20842 0.000123 -0.000000 0.007185 0.51559 -0.00000 9.55563 -0.003077 -0.000000 -0.006114 10.45514 8.02780 9.55563 -0.003077 -0.000000 -0.006114 19.07201 -0.00000 4.29004 -0.002054 -0.000000 0.001284 9.13246 8.02780 4.29004 -0.002054 -0.000000 0.001284 4.54512 2.72071 9.45480 0.002774 -0.001538 0.003620 4.54512 13.33489 9.45480 0.002774 0.001538 0.003620 14.48467 10.74851 9.45480 0.002774 -0.001538 0.003620 14.48467 5.30709 9.45480 0.002774 0.001538 0.003620 15.10867 2.75241 4.75221 0.004531 -0.008769 -0.000916 15.10867 13.30319 4.75221 0.004531 0.008769 -0.000916 5.16912 10.78021 4.75221 0.004531 -0.008769 -0.000916 5.16912 5.27539 4.75221 0.004531 0.008769 -0.000916 6.16337 2.66789 9.17189 0.005372 -0.001031 0.005936 6.16337 13.38771 9.17189 0.005372 0.001031 0.005936 16.10292 10.69569 9.17189 0.005372 -0.001031 0.005936 16.10292 5.35991 9.17189 0.005372 0.001031 0.005936 13.71337 2.16195 5.20858 -0.005067 0.001366 0.002867 13.71337 13.89365 5.20858 -0.005067 -0.001366 0.002867 3.77382 10.18975 5.20858 -0.005067 0.001366 0.002867 3.77382 5.86585 5.20858 -0.005067 -0.001366 0.002867 7.42201 5.23089 4.67240 -0.001944 0.013372 0.000606 7.42201 10.82471 4.67240 -0.001944 -0.013372 0.000606 17.36156 13.25869 4.67240 -0.001944 0.013372 0.000606 17.36156 2.79691 4.67240 -0.001944 -0.013372 0.000606 9.12075 6.16533 12.27796 -0.006480 0.006638 -0.001472 9.12075 9.89027 12.27796 -0.006480 -0.006638 -0.001472 19.06030 14.19313 12.27796 -0.006480 0.006638 -0.001472 19.06030 1.86247 12.27796 -0.006480 -0.006638 -0.001472 6.98016 5.53501 3.19884 -0.003545 0.015677 0.005120 6.98016 10.52059 3.19884 -0.003545 -0.015677 0.005120 16.91971 13.56281 3.19884 -0.003545 0.015677 0.005120 16.91971 2.49279 3.19884 -0.003545 -0.015677 0.005120 10.64170 6.71619 12.22417 -0.000644 0.004572 -0.000831 10.64170 9.33941 12.22417 -0.000644 -0.004572 -0.000831 0.70215 14.74399 12.22417 -0.000644 0.004572 -0.000831 0.70215 1.31161 12.22417 -0.000644 -0.004572 -0.000831 8.66081 1.98973 8.33080 0.008366 -0.005903 -0.001455 8.66081 14.06587 8.33080 0.008366 0.005903 -0.001455 18.60036 10.01753 8.33080 0.008366 -0.005903 -0.001455 18.60036 6.03807 8.33080 0.008366 0.005903 -0.001455 11.18704 1.53150 4.87041 0.001635 0.000634 -0.000260 11.18704 14.52410 4.87041 0.001635 -0.000634 -0.000260 1.24749 9.55930 4.87041 0.001635 0.000634 -0.000260 1.24749 6.49630 4.87041 0.001635 -0.000634 -0.000260 9.97275 1.18955 7.83722 0.006259 -0.003321 0.003256 9.97275 14.86605 7.83722 0.006259 0.003321 0.003256 0.03320 9.21735 7.83722 0.006259 -0.003321 0.003256 0.03320 6.83825 7.83722 0.006259 0.003321 0.003256 9.63641 1.29880 4.84440 -0.008383 0.000915 0.000496 9.63641 14.75680 4.84440 -0.008383 -0.000915 0.000496 19.57596 9.32660 4.84440 -0.008383 0.000915 0.000496 19.57596 6.72900 4.84440 -0.008383 -0.000915 0.000496 5.98845 1.94470 5.91210 -0.004294 0.003285 -0.005452 5.98845 14.11090 5.91210 -0.004294 -0.003285 -0.005452 15.92800 9.97250 5.91210 -0.004294 0.003285 -0.005452 15.92800 6.08310 5.91210 -0.004294 -0.003285 -0.005452 13.94364 1.77313 8.39562 -0.005687 0.013607 -0.007198 13.94364 14.28247 8.39562 -0.005687 -0.013607 -0.007198 4.00409 9.80093 8.39562 -0.005687 0.013607 -0.007198 4.00409 6.25467 8.39562 -0.005687 -0.013607 -0.007198 6.90475 3.27160 5.93603 -0.011106 0.000237 -0.002848 6.90475 12.78400 5.93603 -0.011106 -0.000237 -0.002848 16.84430 11.29940 5.93603 -0.011106 0.000237 -0.002848 16.84430 4.75620 5.93603 -0.011106 -0.000237 -0.002848 12.91064 2.85936 8.84086 0.008361 -0.010027 -0.019157 12.91064 13.19624 8.84086 0.008361 0.010027 -0.019157 2.97109 10.88716 8.84086 0.008361 -0.010027 -0.019157 2.97109 5.16844 8.84086 0.008361 0.010027 -0.019157 16.47562 -0.00000 10.05671 0.003970 -0.000000 -0.001419 6.53607 8.02780 10.05671 0.003970 -0.000000 -0.001419 17.44045 -0.00000 11.35112 -0.000906 -0.000000 0.021517 7.50090 8.02780 11.35112 -0.000906 -0.000000 0.021517 19.73800 -0.00000 6.92383 0.034696 -0.000000 0.003441 9.79845 8.02780 6.92383 0.034696 -0.000000 0.003441 10.77332 -0.00000 11.66015 -0.004012 -0.000000 -0.022451 0.83377 8.02780 11.66015 -0.004012 -0.000000 -0.022451 14.70826 3.95063 7.16626 -0.009937 0.000365 -0.014743 14.70826 12.10497 7.16626 -0.009937 -0.000365 -0.014743 4.76871 11.97843 7.16626 -0.009937 0.000365 -0.014743 4.76871 4.07717 7.16626 -0.009937 -0.000365 -0.014743 9.98585 3.33761 6.45488 0.007543 -0.005636 -0.006199 9.98585 12.71799 6.45488 0.007543 0.005636 -0.006199 0.04630 11.36541 6.45488 0.007543 -0.005636 -0.006199 0.04630 4.69019 6.45488 0.007543 0.005636 -0.006199 10.82521 4.50575 10.97317 0.002595 -0.000490 -0.008124 10.82521 11.54985 10.97317 0.002595 0.000490 -0.008124 0.88566 12.53355 10.97317 0.002595 -0.000490 -0.008124 0.88566 3.52205 10.97317 0.002595 0.000490 -0.008124 ----------------------------------------------------------------------------------- total drift: 0.145939 0.000000 0.066909 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0233884749 eV energy without entropy= -1361.0233884749 energy(sigma->0) = -1361.02338847 d Force = 0.2755182E-03[-0.984E-04, 0.649E-03] d Energy = 0.2977723E-03-0.223E-04 d Force =-0.5914829E+01[-0.592E+01,-0.591E+01] d Ewald =-0.5914830E+01 0.664E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2699958E-03 (-0.1420718E-01) number of electron 1120.0000023 magnetization augmentation part 69.8525598 magnetization free energy = -0.134286532478E+04 energy without entropy= -0.134286532478E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3093193E-03 (-0.3622558E-03) number of electron 1120.0000023 magnetization augmentation part 69.8521711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0278 1.0278 free energy = -0.134286563410E+04 energy without entropy= -0.134286563410E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2166127E-04 (-0.9731597E-05) number of electron 1120.0000023 magnetization augmentation part 69.8522464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4308 1.0433 1.8183 free energy = -0.134286561244E+04 energy without entropy= -0.134286561244E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1657361E-05 (-0.4994621E-05) number of electron 1120.0000023 magnetization augmentation part 69.8522464 magnetization free energy = -0.134286561078E+04 energy without entropy= -0.134286561078E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5309 2 -38.5309 3 -39.6023 4 -39.6023 5 -39.1956 6 -39.1956 7 -39.5757 8 -39.5757 9 -38.3066 10 -38.3066 11 -38.3066 12 -38.3066 13 -39.7989 14 -39.7989 15 -39.7989 16 -39.7989 17 -98.0298 18 -98.0298 19 -98.0298 20 -98.0298 21 -98.9828 22 -98.9828 23 -98.9828 24 -98.9828 25 -98.9401 26 -98.9401 27 -98.9401 28 -98.9401 29 -97.7898 30 -97.7898 31 -97.7898 32 -97.7898 33 -95.3691 34 -95.3691 35 -95.3691 36 -95.3691 37 -96.5761 38 -96.5761 39 -97.2700 40 -97.2700 41 -97.9399 42 -97.9399 43 -98.0011 44 -98.0011 45 -96.5969 46 -96.5969 47 -96.5969 48 -96.5969 49 -77.2576 50 -77.2576 51 -77.2576 52 -77.2576 53 -77.5611 54 -77.5611 55 -77.5611 56 -77.5611 57 -77.3936 58 -77.3936 59 -77.3936 60 -77.3936 61 -77.7779 62 -77.7779 63 -77.7779 64 -77.7779 65 -79.2926 66 -79.2926 67 -77.6684 68 -77.6684 69 -77.6684 70 -77.6684 71 -78.9868 72 -78.9868 73 -78.9868 74 -78.9868 75 -78.4213 76 -78.4213 77 -78.4213 78 -78.4213 79 -78.2082 80 -78.2082 81 -78.2082 82 -78.2082 83 -78.4285 84 -78.4285 85 -78.4285 86 -78.4285 87 -78.6079 88 -78.6079 89 -78.6079 90 -78.6079 91 -78.5501 92 -78.5501 93 -78.5501 94 -78.5501 95 -77.6284 96 -77.6284 97 -77.6284 98 -77.6284 99 -77.5438 100 -77.5438 101 -77.5438 102 -77.5438 103 -78.7221 104 -78.7221 105 -78.7221 106 -78.7221 107 -78.7095 108 -78.7095 109 -78.7095 110 -78.7095 111 -77.2401 112 -77.2401 113 -77.2401 114 -77.2401 115 -80.2051 116 -80.2051 117 -79.2026 118 -79.2026 119 -78.1979 120 -78.1979 121 -78.7945 122 -78.7945 123 -78.6500 124 -78.6500 125 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8.02780 11.65999 -0.007717 -0.000000 -0.019504 14.70806 3.95029 7.16597 -0.010176 0.001141 -0.012521 14.70806 12.10531 7.16597 -0.010176 -0.001141 -0.012521 4.76851 11.97809 7.16597 -0.010176 0.001141 -0.012521 4.76851 4.07751 7.16597 -0.010176 -0.001141 -0.012521 9.98604 3.33764 6.45492 0.001990 -0.006249 -0.005661 9.98604 12.71796 6.45492 0.001990 0.006249 -0.005661 0.04649 11.36544 6.45492 0.001990 -0.006249 -0.005661 0.04649 4.69016 6.45492 0.001990 0.006249 -0.005661 10.82496 4.50573 10.97254 0.005212 -0.003867 -0.006611 10.82496 11.54987 10.97254 0.005212 0.003867 -0.006611 0.88541 12.53353 10.97254 0.005212 -0.003867 -0.006611 0.88541 3.52207 10.97254 0.005212 0.003867 -0.006611 ----------------------------------------------------------------------------------- total drift: 0.123243 0.000000 0.063341 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0243738722 eV energy without entropy= -1361.0243738722 energy(sigma->0) = -1361.02437387 d Force = 0.9317786E-03[ 0.699E-03, 0.116E-02] d Energy = 0.9853973E-03-0.536E-04 d Force =-0.1065149E+02[-0.107E+02,-0.107E+02] d Ewald =-0.1065149E+02-0.319E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000985 1 .order -0.000932 -0.001165 -0.000699 (g-gl).g = 0.469E-02 g.g = 0.485E-02 gl.gl = 0.860E-02 g(Force) = 0.485E-02 g(Stress)= 0.000E+00 ortho =-0.558E-03 gamma = 0.54541 trial = 0.25597 opt step = 0.43303 (harmonic = 0.63985) maximal distance =0.00220950 next E = -1361.024633 (d E = -0.00124) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1521048E-04 (-0.6814522E-02) number of electron 1120.0000023 magnetization augmentation part 69.8536560 magnetization free energy = -0.134286559723E+04 energy without entropy= -0.134286559723E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1491056E-03 (-0.1752610E-03) number of electron 1120.0000023 magnetization augmentation part 69.8532482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0501 1.0501 free energy = -0.134286574633E+04 energy without entropy= -0.134286574633E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.9740528E-05 (-0.4491501E-05) number of electron 1120.0000023 magnetization augmentation part 69.8532482 magnetization free energy = -0.134286573659E+04 energy without entropy= -0.134286573659E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5313 2 -38.5313 3 -39.6024 4 -39.6024 5 -39.1953 6 -39.1953 7 -39.5749 8 -39.5749 9 -38.3067 10 -38.3067 11 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0.007008 0.006102 -0.005471 0.88523 12.53352 10.97211 0.007008 -0.006102 -0.005471 0.88523 3.52208 10.97211 0.007008 0.006102 -0.005471 ----------------------------------------------------------------------------------- total drift: 0.117421 -0.000000 0.075419 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0247915705 eV energy without entropy= -1361.0247915705 energy(sigma->0) = -1361.02479157 d Force = 0.3869268E-03[ 0.290E-03, 0.483E-03] d Energy = 0.4176983E-03-0.308E-04 d Force =-0.7367788E+01[-0.737E+01,-0.737E+01] d Ewald =-0.7367789E+01 0.891E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9399046E-03 (-0.2694733E-01) number of electron 1120.0000023 magnetization augmentation part 69.8560936 magnetization free energy = -0.134286480643E+04 energy without entropy= -0.134286480643E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5641402E-03 (-0.6680264E-03) number of electron 1120.0000023 magnetization augmentation part 69.8553585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0555 1.0555 free energy = -0.134286537057E+04 energy without entropy= -0.134286537057E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4004393E-04 (-0.1985451E-04) number of electron 1120.0000023 magnetization augmentation part 69.8554589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4427 1.0469 1.8384 free energy = -0.134286533052E+04 energy without entropy= -0.134286533052E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6022718E-05 (-0.9185132E-05) number of electron 1120.0000023 magnetization augmentation part 69.8554589 magnetization free energy = -0.134286532450E+04 energy without entropy= -0.134286532450E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5323 2 -38.5323 3 -39.6023 4 -39.6022 5 -39.1941 6 -39.1941 7 -39.5730 8 -39.5730 9 -38.3068 10 -38.3068 11 -38.3068 12 -38.3068 13 -39.8005 14 -39.8005 15 -39.8005 16 -39.8005 17 -98.0287 18 -98.0287 19 -98.0287 20 -98.0287 21 -98.9819 22 -98.9819 23 -98.9819 24 -98.9819 25 -98.9429 26 -98.9429 27 -98.9429 28 -98.9429 29 -97.7862 30 -97.7862 31 -97.7862 32 -97.7862 33 -95.3704 34 -95.3704 35 -95.3704 36 -95.3704 37 -96.5775 38 -96.5775 39 -97.2694 40 -97.2694 41 -97.9377 42 -97.9377 43 -98.0032 44 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18.38083 13.01598 8.47421 0.019359 -0.016773 0.064631 18.38083 3.03962 8.47421 0.019359 0.016773 0.064631 11.27175 4.74386 5.48232 -0.007348 -0.012838 -0.006005 11.27175 11.31174 5.48232 -0.007348 0.012838 -0.006005 1.33220 12.77166 5.48232 -0.007348 -0.012838 -0.006005 1.33220 3.28394 5.48232 -0.007348 0.012838 -0.006005 8.26279 6.68186 6.70016 0.003175 -0.004112 0.007947 8.26279 9.37374 6.70016 0.003175 0.004112 0.007947 18.20234 14.70966 6.70016 0.003175 -0.004112 0.007947 18.20234 1.34594 6.70016 0.003175 0.004112 0.007947 11.31860 6.67477 7.00769 -0.007056 0.001281 0.000209 11.31860 9.38083 7.00769 -0.007056 -0.001281 0.000209 1.37905 14.70257 7.00769 -0.007056 0.001281 0.000209 1.37905 1.35303 7.00769 -0.007056 -0.001281 0.000209 9.67768 1.32673 10.61718 0.010377 0.000122 -0.002953 9.67768 14.72887 10.61718 0.010377 -0.000122 -0.002953 19.61723 9.35453 10.61718 0.010377 0.000122 -0.002953 19.61723 6.70107 10.61718 0.010377 -0.000122 -0.002953 12.06608 3.00361 10.23344 0.005247 -0.007094 -0.012627 12.06608 13.05199 10.23344 0.005247 0.007094 -0.012627 2.12653 11.03141 10.23344 0.005247 -0.007094 -0.012627 2.12653 5.02419 10.23344 0.005247 0.007094 -0.012627 6.34599 5.38220 7.26736 -0.026244 -0.000319 0.008317 6.34599 10.67340 7.26736 -0.026244 0.000319 0.008317 16.28554 13.41000 7.26736 -0.026244 -0.000319 0.008317 16.28554 2.64560 7.26736 -0.026244 0.000319 0.008317 13.24124 5.31030 6.82308 -0.020837 -0.000633 -0.003490 13.24124 10.74530 6.82308 -0.020837 0.000633 -0.003490 3.30169 13.33810 6.82308 -0.020837 -0.000633 -0.003490 3.30169 2.71750 6.82308 -0.020837 0.000633 -0.003490 14.09666 2.77358 11.62982 0.000491 -0.016297 0.004360 14.09666 13.28202 11.62982 0.000491 0.016297 0.004360 4.15711 10.80138 11.62982 0.000491 -0.016297 0.004360 4.15711 5.25422 11.62982 0.000491 0.016297 0.004360 8.52611 -0.00000 4.46636 0.035390 -0.000000 0.039545 18.46566 8.02780 4.46636 0.035390 -0.000000 0.039545 11.30020 -0.00000 7.86161 0.058168 -0.000000 0.021764 1.36065 8.02780 7.86161 0.058168 -0.000000 0.021764 19.63635 -0.00000 8.94958 0.051971 -0.000000 0.017880 9.69680 8.02780 8.94958 0.051971 -0.000000 0.017880 19.87270 -0.00000 4.83416 -0.002685 -0.000000 0.008435 9.93315 8.02780 4.83416 -0.002685 -0.000000 0.008435 5.28437 3.03761 8.85886 0.013728 0.000259 0.002484 5.28437 13.01799 8.85886 0.013728 -0.000259 0.002484 15.22392 11.06541 8.85886 0.013728 0.000259 0.002484 15.22392 4.99019 8.85886 0.013728 -0.000259 0.002484 14.25007 2.98379 5.20177 0.013310 -0.002623 -0.004545 14.25007 13.07181 5.20177 0.013310 0.002623 -0.004545 4.31052 11.01159 5.20177 0.013310 -0.002623 -0.004545 4.31052 5.04401 5.20177 0.013310 0.002623 -0.004545 6.74730 5.71181 4.12694 -0.020090 0.015580 0.003695 6.74730 10.34379 4.12694 -0.020090 -0.015580 0.003695 16.68685 13.73961 4.12694 -0.020090 0.015580 0.003695 16.68685 2.31599 4.12694 -0.020090 -0.015580 0.003695 10.00649 6.16226 11.74051 -0.014253 -0.010854 -0.012606 10.00649 9.89334 11.74051 -0.014253 0.010854 -0.012606 0.06694 14.19006 11.74051 -0.014253 -0.010854 -0.012606 0.06694 1.86554 11.74051 -0.014253 0.010854 -0.012606 9.28901 1.84522 7.54638 0.035218 -0.033257 -0.005207 9.28901 14.21038 7.54638 0.035218 0.033257 -0.005207 19.22856 9.87302 7.54638 0.035218 -0.033257 -0.005207 19.22856 6.18258 7.54638 0.035218 0.033257 -0.005207 10.32605 2.01122 4.92530 -0.040136 -0.011713 -0.003034 10.32605 14.04438 4.92530 -0.040136 0.011713 -0.003034 0.38650 10.03902 4.92530 -0.040136 -0.011713 -0.003034 0.38650 6.01658 4.92530 -0.040136 0.011713 -0.003034 5.97057 2.93324 5.87343 -0.008721 0.022212 0.001408 5.97057 13.12236 5.87343 -0.008721 -0.022212 0.001408 15.91012 10.96104 5.87343 -0.008721 0.022212 0.001408 15.91012 5.09456 5.87343 -0.008721 -0.022212 0.001408 13.50947 2.60201 8.06802 0.010501 0.026401 -0.024069 13.50947 13.45359 8.06802 0.010501 -0.026401 -0.024069 3.56992 10.62981 8.06802 0.010501 0.026401 -0.024069 3.56992 5.42579 8.06802 0.010501 -0.026401 -0.024069 17.41649 -0.00000 10.36307 -0.003941 -0.000000 0.031887 7.47694 8.02780 10.36307 -0.003941 -0.000000 0.031887 8.70063 -0.00000 13.18275 0.003933 -0.000000 0.008535 18.64018 8.02780 13.18275 0.003933 -0.000000 0.008535 9.83762 -0.00000 14.29239 -0.006919 -0.000000 0.008076 19.77717 8.02780 14.29239 -0.006919 -0.000000 0.008076 8.35143 -0.00000 3.51016 -0.013572 -0.000000 -0.038611 18.29098 8.02780 3.51016 -0.013572 -0.000000 -0.038611 11.95857 -0.00000 8.58595 -0.040488 -0.000000 -0.035157 2.01902 8.02780 8.58595 -0.040488 -0.000000 -0.035157 7.61763 -0.00000 4.88849 -0.030284 -0.000000 0.011345 17.55718 8.02780 4.88849 -0.030284 -0.000000 0.011345 11.84267 -0.00000 7.03481 -0.013063 -0.000000 0.024278 1.90312 8.02780 7.03481 -0.013063 -0.000000 0.024278 18.80843 -0.00000 9.51084 -0.010977 -0.000000 0.001106 8.86888 8.02780 9.51084 -0.010977 -0.000000 0.001106 0.77678 -0.00000 4.20908 0.000977 -0.000000 0.000722 10.71633 8.02780 4.20908 0.000977 -0.000000 0.000722 0.51745 -0.00000 9.55597 -0.020677 -0.000000 -0.024135 10.45700 8.02780 9.55597 -0.020677 -0.000000 -0.024135 19.07177 -0.00000 4.29049 -0.002312 -0.000000 -0.001245 9.13222 8.02780 4.29049 -0.002312 -0.000000 -0.001245 4.54576 2.72090 9.45444 0.003277 0.000646 -0.000250 4.54576 13.33470 9.45444 0.003277 -0.000646 -0.000250 14.48531 10.74870 9.45444 0.003277 0.000646 -0.000250 14.48531 5.30690 9.45444 0.003277 -0.000646 -0.000250 15.10799 2.75052 4.75241 -0.009428 -0.002604 0.008528 15.10799 13.30508 4.75241 -0.009428 0.002604 0.008528 5.16844 10.77832 4.75241 -0.009428 -0.002604 0.008528 5.16844 5.27728 4.75241 -0.009428 0.002604 0.008528 6.16404 2.66776 9.17184 -0.009947 0.007412 -0.002707 6.16404 13.38784 9.17184 -0.009947 -0.007412 -0.002707 16.10359 10.69556 9.17184 -0.009947 0.007412 -0.002707 16.10359 5.36004 9.17184 -0.009947 -0.007412 -0.002707 13.71212 2.16143 5.20954 -0.005192 0.000725 0.003455 13.71212 13.89417 5.20954 -0.005192 -0.000725 0.003455 3.77257 10.18923 5.20954 -0.005192 0.000725 0.003455 3.77257 5.86637 5.20954 -0.005192 -0.000725 0.003455 7.42144 5.23361 4.67273 0.010567 0.002652 0.011298 7.42144 10.82199 4.67273 0.010567 -0.002652 0.011298 17.36099 13.26141 4.67273 0.010567 0.002652 0.011298 17.36099 2.79419 4.67273 0.010567 -0.002652 0.011298 9.12122 6.16612 12.27697 -0.004275 0.000169 -0.006828 9.12122 9.88948 12.27697 -0.004275 -0.000169 -0.006828 19.06077 14.19392 12.27697 -0.004275 0.000169 -0.006828 19.06077 1.86168 12.27697 -0.004275 -0.000169 -0.006828 6.97835 5.53903 3.19995 0.000660 0.012396 -0.006070 6.97835 10.51657 3.19995 0.000660 -0.012396 -0.006070 16.91790 13.56683 3.19995 0.000660 0.012396 -0.006070 16.91790 2.48877 3.19995 0.000660 -0.012396 -0.006070 10.64180 6.71557 12.22202 0.017757 0.016507 0.007751 10.64180 9.34003 12.22202 0.017757 -0.016507 0.007751 0.70225 14.74337 12.22202 0.017757 0.016507 0.007751 0.70225 1.31223 12.22202 0.017757 -0.016507 0.007751 8.66089 1.98862 8.33035 -0.007517 -0.000157 0.019499 8.66089 14.06698 8.33035 -0.007517 0.000157 0.019499 18.60044 10.01642 8.33035 -0.007517 -0.000157 0.019499 18.60044 6.03918 8.33035 -0.007517 0.000157 0.019499 11.18647 1.53180 4.87056 0.017812 -0.008491 -0.000556 11.18647 14.52380 4.87056 0.017812 0.008491 -0.000556 1.24692 9.55960 4.87056 0.017812 -0.008491 -0.000556 1.24692 6.49600 4.87056 0.017812 0.008491 -0.000556 9.97364 1.18914 7.83753 -0.021700 0.024256 -0.007872 9.97364 14.86646 7.83753 -0.021700 -0.024256 -0.007872 0.03409 9.21694 7.83753 -0.021700 0.024256 -0.007872 0.03409 6.83866 7.83753 -0.021700 -0.024256 -0.007872 9.63561 1.29859 4.84459 0.015644 0.026926 0.005403 9.63561 14.75701 4.84459 0.015644 -0.026926 0.005403 19.57516 9.32639 4.84459 0.015644 0.026926 0.005403 19.57516 6.72921 4.84459 0.015644 -0.026926 0.005403 5.98792 1.94551 5.91133 -0.004360 -0.021320 -0.003340 5.98792 14.11009 5.91133 -0.004360 0.021320 -0.003340 15.92747 9.97331 5.91133 -0.004360 -0.021320 -0.003340 15.92747 6.08229 5.91133 -0.004360 0.021320 -0.003340 13.94406 1.77312 8.39550 0.006251 -0.017776 0.008273 13.94406 14.28248 8.39550 0.006251 0.017776 0.008273 4.00451 9.80092 8.39550 0.006251 -0.017776 0.008273 4.00451 6.25468 8.39550 0.006251 0.017776 0.008273 6.90388 3.27188 5.93552 -0.000993 0.004685 -0.003711 6.90388 12.78372 5.93552 -0.000993 -0.004685 -0.003711 16.84343 11.29968 5.93552 -0.000993 0.004685 -0.003711 16.84343 4.75592 5.93552 -0.000993 -0.004685 -0.003711 12.91129 2.85867 8.84077 -0.014403 -0.005010 0.010834 12.91129 13.19693 8.84077 -0.014403 0.005010 0.010834 2.97174 10.88647 8.84077 -0.014403 -0.005010 0.010834 2.97174 5.16913 8.84077 -0.014403 0.005010 0.010834 16.47775 -0.00000 10.05678 0.019675 -0.000000 0.001950 6.53820 8.02780 10.05678 0.019675 -0.000000 0.001950 17.44182 -0.00000 11.35256 0.000494 -0.000000 -0.020724 7.50227 8.02780 11.35256 0.000494 -0.000000 -0.020724 19.73967 -0.00000 6.92463 0.017968 -0.000000 -0.005742 9.80012 8.02780 6.92463 0.017968 -0.000000 -0.005742 10.77459 -0.00000 11.65963 -0.015455 -0.000000 -0.013538 0.83504 8.02780 11.65963 -0.015455 -0.000000 -0.013538 14.70764 3.94959 7.16537 -0.010301 0.002947 -0.007832 14.70764 12.10601 7.16537 -0.010301 -0.002947 -0.007832 4.76809 11.97739 7.16537 -0.010301 0.002947 -0.007832 4.76809 4.07821 7.16537 -0.010301 -0.002947 -0.007832 9.98644 3.33769 6.45501 -0.010159 -0.007458 -0.005052 9.98644 12.71791 6.45501 -0.010159 0.007458 -0.005052 0.04689 11.36549 6.45501 -0.010159 -0.007458 -0.005052 0.04689 4.69011 6.45501 -0.010159 0.007458 -0.005052 10.82444 4.50570 10.97124 0.010674 -0.011163 -0.003269 10.82444 11.54990 10.97124 0.010674 0.011163 -0.003269 0.88489 12.53350 10.97124 0.010674 -0.011163 -0.003269 0.88489 3.52210 10.97124 0.010674 0.011163 -0.003269 ----------------------------------------------------------------------------------- total drift: 0.133469 0.000000 0.063645 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0249637872 eV energy without entropy= -1361.0249637872 energy(sigma->0) = -1361.02496379 d Force = 0.1026784E-03[-0.376E-03, 0.581E-03] d Energy = 0.1722167E-03-0.695E-04 d Force =-0.1473503E+02[-0.147E+02,-0.147E+02] d Ewald =-0.1473503E+02-0.901E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1787700E-03 (-0.4151479E-02) number of electron 1120.0000023 magnetization augmentation part 69.8544834 magnetization free energy = -0.134286550929E+04 energy without entropy= -0.134286550929E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9149400E-04 (-0.1018729E-03) number of electron 1120.0000023 magnetization augmentation part 69.8547409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9758 0.9758 free energy = -0.134286560079E+04 energy without entropy= -0.134286560079E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5367721E-05 (-0.2030621E-05) number of electron 1120.0000023 magnetization augmentation part 69.8547409 magnetization free energy = -0.134286559542E+04 energy without entropy= -0.134286559542E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5323 2 -38.5323 3 -39.6023 4 -39.6023 5 -39.1940 6 -39.1940 7 -39.5726 8 -39.5726 9 -38.3068 10 -38.3068 11 -38.3068 12 -38.3068 13 -39.8007 14 -39.8007 15 -39.8007 16 -39.8007 17 -98.0284 18 -98.0284 19 -98.0284 20 -98.0284 21 -98.9824 22 -98.9824 23 -98.9824 24 -98.9824 25 -98.9426 26 -98.9426 27 -98.9426 28 -98.9426 29 -97.7869 30 -97.7869 31 -97.7869 32 -97.7869 33 -95.3702 34 -95.3702 35 -95.3702 36 -95.3702 37 -96.5777 38 -96.5777 39 -97.2699 40 -97.2699 41 -97.9380 42 -97.9380 43 -98.0034 44 -98.0034 45 -96.5958 46 -96.5958 47 -96.5958 48 -96.5958 49 -77.2524 50 -77.2524 51 -77.2524 52 -77.2524 53 -77.5595 54 -77.5595 55 -77.5595 56 -77.5595 57 -77.3914 58 -77.3914 59 -77.3914 60 -77.3914 61 -77.7780 62 -77.7780 63 -77.7780 64 -77.7780 65 -79.2871 66 -79.2871 67 -77.6678 68 -77.6678 69 -77.6678 70 -77.6678 71 -78.9798 72 -78.9798 73 -78.9798 74 -78.9798 75 -78.4257 76 -78.4257 77 -78.4257 78 -78.4257 79 -78.2146 80 -78.2146 81 -78.2146 82 -78.2146 83 -78.4335 84 -78.4335 85 -78.4335 86 -78.4335 87 -78.6055 88 -78.6055 89 -78.6055 90 -78.6055 91 -78.5521 92 -78.5521 93 -78.5521 94 -78.5521 95 -77.6258 96 -77.6258 97 -77.6258 98 -77.6258 99 -77.5432 100 -77.5432 101 -77.5432 102 -77.5432 103 -78.7244 104 -78.7244 105 -78.7244 106 -78.7244 107 -78.7076 108 -78.7076 109 -78.7076 110 -78.7076 111 -77.2376 112 -77.2376 113 -77.2376 114 -77.2376 115 -80.2077 116 -80.2077 117 -79.2036 118 -79.2036 119 -78.2007 120 -78.2007 121 -78.7959 122 -78.7959 123 -78.6472 124 -78.6472 125 -78.6472 126 -78.6472 127 -79.4112 128 -79.4112 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.19551 -21.73842 -16.83252 0.00000 0.00000 -0.32940 ------------------------------------------------------------------------------------- Total -13.27567 7.15012 -6.63596 0.00000 0.00000 0.53796 in kB -2.61339 1.40754 -1.30632 0.00000 0.00000 0.10590 external pressure = -0.84 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-1361.0250051910 eV energy without entropy= -1361.0250051910 energy(sigma->0) = -1361.02500519 d Force = 0.5335859E-04[-0.408E-04, 0.147E-03] d Energy = 0.4140379E-04 0.120E-04 d Force = 0.5785687E+01[ 0.579E+01, 0.579E+01] d Ewald = 0.5785687E+01-0.821E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3848829E-03 (-0.1519131E-01) number of electron 1120.0000024 magnetization augmentation part 69.8562668 magnetization free energy = -0.134286598567E+04 energy without entropy= -0.134286598567E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3442231E-03 (-0.3984952E-03) number of electron 1120.0000024 magnetization augmentation part 69.8556473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0452 1.0452 free energy = -0.134286632989E+04 energy without entropy= -0.134286632989E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2920267E-04 (-0.9804889E-05) number of electron 1120.0000024 magnetization augmentation part 69.8557522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4866 1.0406 1.9326 free energy = -0.134286630069E+04 energy without entropy= -0.134286630069E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3631591E-05 (-0.6335838E-05) number of electron 1120.0000024 magnetization augmentation part 69.8557522 magnetization free energy = -0.134286629706E+04 energy without entropy= -0.134286629706E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5315 2 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2.98367 5.20185 0.006465 -0.003276 -0.002221 14.25009 13.07193 5.20185 0.006465 0.003276 -0.002221 4.31054 11.01147 5.20185 0.006465 -0.003276 -0.002221 4.31054 5.04413 5.20185 0.006465 0.003276 -0.002221 6.74705 5.71221 4.12711 -0.013174 0.012584 0.004367 6.74705 10.34339 4.12711 -0.013174 -0.012584 0.004367 16.68660 13.74001 4.12711 -0.013174 0.012584 0.004367 16.68660 2.31559 4.12711 -0.013174 -0.012584 0.004367 10.00645 6.16210 11.74023 -0.003538 -0.000725 -0.004113 10.00645 9.89350 11.74023 -0.003538 0.000725 -0.004113 0.06690 14.18990 11.74023 -0.003538 -0.000725 -0.004113 0.06690 1.86570 11.74023 -0.003538 0.000725 -0.004113 9.28924 1.84503 7.54642 0.017511 -0.018961 -0.004940 9.28924 14.21057 7.54642 0.017511 0.018961 -0.004940 19.22879 9.87283 7.54642 0.017511 -0.018961 -0.004940 19.22879 6.18277 7.54642 0.017511 0.018961 -0.004940 10.32576 2.01118 4.92540 -0.016830 -0.006576 -0.003316 10.32576 14.04442 4.92540 -0.016830 0.006576 -0.003316 0.38621 10.03898 4.92540 -0.016830 -0.006576 -0.003316 0.38621 6.01662 4.92540 -0.016830 0.006576 -0.003316 5.97043 2.93341 5.87332 -0.007819 0.011254 0.000869 5.97043 13.12219 5.87332 -0.007819 -0.011254 0.000869 15.90998 10.96121 5.87332 -0.007819 0.011254 0.000869 15.90998 5.09439 5.87332 -0.007819 -0.011254 0.000869 13.50942 2.60200 8.06795 0.011952 0.019460 -0.019815 13.50942 13.45360 8.06795 0.011952 -0.019460 -0.019815 3.56987 10.62980 8.06795 0.011952 0.019460 -0.019815 3.56987 5.42580 8.06795 0.011952 -0.019460 -0.019815 17.41677 -0.00000 10.36333 -0.001445 0.000000 0.021223 7.47722 8.02780 10.36333 -0.001445 0.000000 0.021223 8.70065 -0.00000 13.18277 0.003777 0.000000 0.007884 18.64020 8.02780 13.18277 0.003777 0.000000 0.007884 9.83748 -0.00000 14.29248 -0.006920 0.000000 0.002878 19.77703 8.02780 14.29248 -0.006920 0.000000 0.002878 8.35125 -0.00000 3.51005 -0.008700 0.000000 -0.015535 18.29080 8.02780 3.51005 -0.008700 0.000000 -0.015535 11.95837 -0.00000 8.58597 -0.022842 0.000000 -0.016822 2.01882 8.02780 8.58597 -0.022842 0.000000 -0.016822 7.61742 -0.00000 4.88864 -0.024988 0.000000 0.009973 17.55697 8.02780 4.88864 -0.024988 -0.000000 0.009973 11.84274 -0.00000 7.03505 -0.011262 0.000000 0.024221 1.90319 8.02780 7.03505 -0.011262 0.000000 0.024221 18.80858 -0.00000 9.51086 -0.001086 -0.000000 -0.004328 8.86903 8.02780 9.51086 -0.001086 0.000000 -0.004328 0.77679 -0.00000 4.20917 -0.000084 0.000000 0.001267 10.71634 8.02780 4.20917 -0.000084 0.000000 0.001267 0.51750 -0.00000 9.55582 0.001217 0.000000 -0.006502 10.45705 8.02780 9.55582 0.001217 0.000000 -0.006502 19.07173 -0.00000 4.29053 -0.001132 0.000000 -0.000510 9.13218 8.02780 4.29053 -0.001132 0.000000 -0.000510 4.54585 2.72092 9.45440 0.005111 0.001654 -0.001786 4.54585 13.33468 9.45440 0.005111 -0.001654 -0.001786 14.48540 10.74872 9.45440 0.005111 0.001654 -0.001786 14.48540 5.30688 9.45440 0.005111 -0.001654 -0.001786 15.10786 2.75029 4.75249 -0.005729 -0.003568 0.006825 15.10786 13.30531 4.75249 -0.005729 0.003568 0.006825 5.16831 10.77809 4.75249 -0.005729 -0.003568 0.006825 5.16831 5.27751 4.75249 -0.005729 0.003568 0.006825 6.16405 2.66780 9.17183 -0.006364 0.006302 -0.002157 6.16405 13.38780 9.17183 -0.006364 -0.006302 -0.002157 16.10360 10.69560 9.17183 -0.006364 0.006302 -0.002157 16.10360 5.36000 9.17183 -0.006364 -0.006302 -0.002157 13.71194 2.16138 5.20967 -0.003738 0.002452 0.003551 13.71194 13.89422 5.20967 -0.003738 -0.002452 0.003551 3.77239 10.18918 5.20967 -0.003738 0.002452 0.003551 3.77239 5.86642 5.20967 -0.003738 -0.002452 0.003551 7.42145 5.23394 4.67285 0.004761 0.006439 0.006591 7.42145 10.82166 4.67285 0.004761 -0.006439 0.006591 17.36100 13.26174 4.67285 0.004761 0.006439 0.006591 17.36100 2.79386 4.67285 0.004761 -0.006439 0.006591 9.12123 6.16621 12.27681 -0.004189 -0.000945 -0.007460 9.12123 9.88939 12.27681 -0.004189 0.000945 -0.007460 19.06078 14.19401 12.27681 -0.004189 -0.000945 -0.007460 19.06078 1.86159 12.27681 -0.004189 0.000945 -0.007460 6.97816 5.53956 3.20003 -0.000396 0.013346 -0.002634 6.97816 10.51604 3.20003 -0.000396 -0.013346 -0.002634 16.91771 13.56736 3.20003 -0.000396 0.013346 -0.002634 16.91771 2.48824 3.20003 -0.000396 -0.013346 -0.002634 10.64194 6.71563 12.22185 0.008565 0.007687 -0.000162 10.64194 9.33997 12.22185 0.008565 -0.007687 -0.000162 0.70239 14.74343 12.22185 0.008565 0.007687 -0.000162 0.70239 1.31217 12.22185 0.008565 -0.007687 -0.000162 8.66085 1.98849 8.33045 -0.003285 -0.001057 0.015394 8.66085 14.06711 8.33045 -0.003285 0.001057 0.015394 18.60040 10.01629 8.33045 -0.003285 -0.001057 0.015394 18.60040 6.03931 8.33045 -0.003285 0.001057 0.015394 11.18654 1.53177 4.87058 0.006085 -0.002712 0.000298 11.18654 14.52383 4.87058 0.006085 0.002712 0.000298 1.24699 9.55957 4.87058 0.006085 -0.002712 0.000298 1.24699 6.49603 4.87058 0.006085 0.002712 0.000298 9.97358 1.18927 7.83751 -0.010740 0.013308 -0.002383 9.97358 14.86633 7.83751 -0.010740 -0.013308 -0.002383 0.03403 9.21707 7.83751 -0.010740 0.013308 -0.002383 0.03403 6.83853 7.83751 -0.010740 -0.013308 -0.002383 9.63563 1.29877 4.84465 0.005970 0.016377 0.004618 9.63563 14.75683 4.84465 0.005970 -0.016377 0.004618 19.57518 9.32657 4.84465 0.005970 0.016377 0.004618 19.57518 6.72903 4.84465 0.005970 -0.016377 0.004618 5.98783 1.94545 5.91122 -0.004662 -0.012016 -0.003750 5.98783 14.11015 5.91122 -0.004662 0.012016 -0.003750 15.92738 9.97325 5.91122 -0.004662 -0.012016 -0.003750 15.92738 6.08235 5.91122 -0.004662 0.012016 -0.003750 13.94413 1.77301 8.39554 0.003788 -0.012467 0.005902 13.94413 14.28259 8.39554 0.003788 0.012467 0.005902 4.00458 9.80081 8.39554 0.003788 -0.012467 0.005902 4.00458 6.25479 8.39554 0.003788 0.012467 0.005902 6.90376 3.27194 5.93544 -0.001834 0.004464 -0.003910 6.90376 12.78366 5.93544 -0.001834 -0.004464 -0.003910 16.84331 11.29974 5.93544 -0.001834 0.004464 -0.003910 16.84331 4.75586 5.93544 -0.001834 -0.004464 -0.003910 12.91126 2.85855 8.84081 -0.013632 -0.004948 0.009890 12.91126 13.19705 8.84081 -0.013632 0.004948 0.009890 2.97171 10.88635 8.84081 -0.013632 -0.004948 0.009890 2.97171 5.16925 8.84081 -0.013632 0.004948 0.009890 16.47811 -0.00000 10.05680 0.019041 0.000000 0.002080 6.53856 8.02780 10.05680 0.019041 0.000000 0.002080 17.44197 -0.00000 11.35260 0.000987 0.000000 -0.011704 7.50242 8.02780 11.35260 0.000987 0.000000 -0.011704 19.74002 -0.00000 6.92467 0.015617 -0.000000 -0.004906 9.80047 8.02780 6.92467 0.015617 -0.000000 -0.004906 10.77460 -0.00000 11.65945 -0.011177 0.000000 -0.011320 0.83505 8.02780 11.65945 -0.011177 0.000000 -0.011320 14.70749 3.94950 7.16520 -0.008194 0.002370 -0.005887 14.70749 12.10610 7.16520 -0.008194 -0.002370 -0.005887 4.76794 11.97730 7.16520 -0.008194 0.002370 -0.005887 4.76794 4.07830 7.16520 -0.008194 -0.002370 -0.005887 9.98644 3.33764 6.45498 -0.009567 -0.006174 -0.003334 9.98644 12.71796 6.45498 -0.009567 0.006174 -0.003334 0.04689 11.36544 6.45498 -0.009567 -0.006174 -0.003334 0.04689 4.69016 6.45498 -0.009567 0.006174 -0.003334 10.82444 4.50561 10.97101 0.008417 -0.011607 -0.003743 10.82444 11.54999 10.97101 0.008417 0.011607 -0.003743 0.88489 12.53341 10.97101 0.008417 -0.011607 -0.003743 0.88489 3.52219 10.97101 0.008417 0.011607 -0.003743 ----------------------------------------------------------------------------------- total drift: 0.116782 0.000000 0.067366 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0259644117 eV energy without entropy= -1361.0259644117 energy(sigma->0) = -1361.02596441 d Force = 0.9346511E-03[ 0.673E-03, 0.120E-02] d Energy = 0.9592207E-03-0.246E-04 d Force =-0.1069407E+02[-0.107E+02,-0.107E+02] d Ewald =-0.1069407E+02-0.102E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000959 1 .order -0.000935 -0.001196 -0.000673 (g-gl).g = 0.591E-02 g.g = 0.627E-02 gl.gl = 0.485E-02 g(Force) = 0.627E-02 g(Stress)= 0.000E+00 ortho = 0.293E-03 gamma = 1.21694 trial = 0.18067 opt step = 0.41282 (harmonic = 0.41282) maximal distance =0.00283479 next E = -1361.026372 (d E = -0.00137) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2388963E-03 (-0.2499998E-01) number of electron 1120.0000024 magnetization augmentation part 69.8578805 magnetization free energy = -0.134286606179E+04 energy without entropy= -0.134286606179E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5500972E-03 (-0.6519191E-03) number of electron 1120.0000024 magnetization augmentation part 69.8570428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0719 1.0719 free energy = -0.134286661189E+04 energy without entropy= -0.134286661189E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4795918E-04 (-0.1754326E-04) number of electron 1120.0000024 magnetization augmentation part 69.8571746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4936 1.0346 1.9526 free energy = -0.134286656393E+04 energy without entropy= -0.134286656393E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7092138E-05 (-0.1083832E-04) number of electron 1120.0000024 magnetization augmentation part 69.8573310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 2.1790 0.9864 0.9864 free energy = -0.134286655684E+04 energy without entropy= -0.134286655684E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1331966E-05 (-0.1546339E-05) number of electron 1120.0000024 magnetization augmentation part 69.8573310 magnetization free energy = -0.134286655551E+04 energy without entropy= -0.134286655551E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5298 2 -38.5298 3 -39.6028 4 -39.6028 5 -39.1951 6 -39.1951 7 -39.5734 8 -39.5734 9 -38.3022 10 -38.3022 11 -38.3022 12 -38.3022 13 -39.8038 14 -39.8038 15 -39.8038 16 -39.8038 17 -98.0266 18 -98.0266 19 -98.0266 20 -98.0266 21 -98.9814 22 -98.9814 23 -98.9814 24 -98.9814 25 -98.9451 26 -98.9451 27 -98.9451 28 -98.9451 29 -97.7804 30 -97.7804 31 -97.7804 32 -97.7804 33 -95.3688 34 -95.3688 35 -95.3688 36 -95.3688 37 -96.5804 38 -96.5804 39 -97.2670 40 -97.2670 41 -97.9411 42 -97.9411 43 -98.0065 44 -98.0065 45 -96.5954 46 -96.5954 47 -96.5954 48 -96.5954 49 -77.2499 50 -77.2499 51 -77.2499 52 -77.2499 53 -77.5521 54 -77.5521 55 -77.5521 56 -77.5521 57 -77.4000 58 -77.4000 59 -77.4000 60 -77.4000 61 -77.7766 62 -77.7766 63 -77.7766 64 -77.7766 65 -79.2838 66 -79.2838 67 -77.6615 68 -77.6615 69 -77.6615 70 -77.6615 71 -78.9816 72 -78.9816 73 -78.9816 74 -78.9816 75 -78.4268 76 -78.4268 77 -78.4268 78 -78.4268 79 -78.2047 80 -78.2047 81 -78.2047 82 -78.2047 83 -78.4328 84 -78.4328 85 -78.4328 86 -78.4328 87 -78.6080 88 -78.6080 89 -78.6080 90 -78.6080 91 -78.5535 92 -78.5535 93 -78.5535 94 -78.5535 95 -77.6185 96 -77.6185 97 -77.6185 98 -77.6185 99 -77.5430 100 -77.5430 101 -77.5430 102 -77.5430 103 -78.7239 104 -78.7239 105 -78.7239 106 -78.7239 107 -78.7158 108 -78.7158 109 -78.7158 110 -78.7158 111 -77.2273 112 -77.2273 113 -77.2273 114 -77.2273 115 -80.2059 116 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0.001900 12.06682 3.00329 10.23362 -0.006504 0.000394 -0.043019 12.06682 13.05231 10.23362 -0.006504 -0.000394 -0.043019 2.12727 11.03109 10.23362 -0.006504 0.000394 -0.043019 2.12727 5.02451 10.23362 -0.006504 -0.000394 -0.043019 6.34557 5.38237 7.26749 -0.019788 0.002831 -0.003230 6.34557 10.67323 7.26749 -0.019788 -0.002831 -0.003230 16.28512 13.41017 7.26749 -0.019788 0.002831 -0.003230 16.28512 2.64543 7.26749 -0.019788 -0.002831 -0.003230 13.24090 5.31010 6.82339 0.007146 -0.001724 -0.001447 13.24090 10.74550 6.82339 0.007146 0.001724 -0.001447 3.30135 13.33790 6.82339 0.007146 -0.001724 -0.001447 3.30135 2.71770 6.82339 0.007146 0.001724 -0.001447 14.09644 2.77381 11.62996 0.007350 -0.007417 0.003179 14.09644 13.28179 11.62996 0.007350 0.007417 0.003179 4.15689 10.80161 11.62996 0.007350 -0.007417 0.003179 4.15689 5.25399 11.62996 0.007350 0.007417 0.003179 8.52592 -0.00000 4.46726 0.021928 0.000000 -0.003404 18.46547 8.02780 4.46726 0.021928 0.000000 -0.003404 11.30084 -0.00000 7.86264 0.031383 0.000000 -0.017382 1.36129 8.02780 7.86264 0.031383 0.000000 -0.017382 19.63803 -0.00000 8.94978 -0.017013 0.000000 -0.007405 9.69848 8.02780 8.94978 -0.017013 0.000000 -0.007405 19.87259 -0.00000 4.83436 -0.001685 0.000000 0.006774 9.93304 8.02780 4.83436 -0.001685 0.000000 0.006774 5.28484 3.03806 8.85873 0.001933 -0.000240 0.003150 5.28484 13.01754 8.85873 0.001933 0.000240 0.003150 15.22439 11.06586 8.85873 0.001933 -0.000240 0.003150 15.22439 4.98974 8.85873 0.001933 0.000240 0.003150 14.24997 2.98331 5.20215 0.001925 -0.005916 -0.001949 14.24997 13.07229 5.20215 0.001925 0.005916 -0.001949 4.31042 11.01111 5.20215 0.001925 -0.005916 -0.001949 4.31042 5.04449 5.20215 0.001925 0.005916 -0.001949 6.74651 5.71331 4.12763 -0.009588 0.012249 0.006867 6.74651 10.34229 4.12763 -0.009588 -0.012249 0.006867 16.68606 13.74111 4.12763 -0.009588 0.012249 0.006867 16.68606 2.31449 4.12763 -0.009588 -0.012249 0.006867 10.00649 6.16174 11.73949 0.003255 0.011056 0.005050 10.00649 9.89386 11.73949 0.003255 -0.011056 0.005050 0.06694 14.18954 11.73949 0.003255 0.011056 0.005050 0.06694 1.86606 11.73949 0.003255 -0.011056 0.005050 9.28953 1.84487 7.54660 0.008177 -0.010372 -0.007722 9.28953 14.21073 7.54660 0.008177 0.010372 -0.007722 19.22908 9.87267 7.54660 0.008177 -0.010372 -0.007722 19.22908 6.18293 7.54660 0.008177 0.010372 -0.007722 10.32539 2.01117 4.92576 0.001841 -0.005582 -0.005203 10.32539 14.04443 4.92576 0.001841 0.005582 -0.005203 0.38584 10.03897 4.92576 0.001841 -0.005582 -0.005203 0.38584 6.01663 4.92576 0.001841 0.005582 -0.005203 5.97010 2.93368 5.87296 -0.008479 0.004142 -0.000483 5.97010 13.12192 5.87296 -0.008479 -0.004142 -0.000483 15.90965 10.96148 5.87296 -0.008479 0.004142 -0.000483 15.90965 5.09412 5.87296 -0.008479 -0.004142 -0.000483 13.50912 2.60161 8.06799 0.016680 0.017635 -0.027255 13.50912 13.45399 8.06799 0.016680 -0.017635 -0.027255 3.56957 10.62941 8.06799 0.016680 0.017635 -0.027255 3.56957 5.42619 8.06799 0.016680 -0.017635 -0.027255 17.41767 -0.00000 10.36374 -0.003641 0.000000 0.016629 7.47812 8.02780 10.36374 -0.003641 0.000000 0.016629 8.70067 -0.00000 13.18268 0.006282 0.000000 0.007736 18.64022 8.02780 13.18268 0.006282 0.000000 0.007736 9.83713 -0.00000 14.29266 -0.006533 0.000000 -0.002077 19.77668 8.02780 14.29266 -0.006533 0.000000 -0.002077 8.35083 -0.00000 3.51025 -0.005010 0.000000 0.002323 18.29038 8.02780 3.51025 -0.005010 0.000000 0.002323 11.95829 -0.00000 8.58653 -0.011229 0.000000 -0.005089 2.01874 8.02780 8.58653 -0.011229 0.000000 -0.005089 7.61716 -0.00000 4.88900 -0.026933 0.000000 0.011948 17.55671 8.02780 4.88900 -0.026933 0.000000 0.011948 11.84312 -0.00000 7.03553 -0.015865 0.000000 0.033436 1.90357 8.02780 7.03553 -0.015865 0.000000 0.033436 18.80926 -0.00000 9.51095 0.008641 0.000000 -0.009971 8.86971 8.02780 9.51095 0.008641 0.000000 -0.009971 0.77682 -0.00000 4.20943 -0.001264 0.000000 0.000424 10.71637 8.02780 4.20943 -0.001264 0.000000 0.000424 0.51797 -0.00000 9.55571 0.025091 0.000000 0.012101 10.45752 8.02780 9.55571 0.025091 0.000000 0.012101 19.07161 -0.00000 4.29068 0.000393 0.000000 -0.000079 9.13206 8.02780 4.29068 0.000393 0.000000 -0.000079 4.54611 2.72099 9.45428 0.007645 0.003599 -0.004597 4.54611 13.33461 9.45428 0.007645 -0.003599 -0.004597 14.48566 10.74879 9.45428 0.007645 0.003599 -0.004597 14.48566 5.30681 9.45428 0.007645 -0.003599 -0.004597 15.10754 2.74957 4.75264 -0.004424 -0.003335 0.006885 15.10754 13.30603 4.75264 -0.004424 0.003335 0.006885 5.16799 10.77737 4.75264 -0.004424 -0.003335 0.006885 5.16799 5.27823 4.75264 -0.004424 0.003335 0.006885 6.16421 2.66782 9.17180 -0.005183 0.006992 -0.003396 6.16421 13.38778 9.17180 -0.005183 -0.006992 -0.003396 16.10376 10.69562 9.17180 -0.005183 0.006992 -0.003396 16.10376 5.35998 9.17180 -0.005183 -0.006992 -0.003396 13.71143 2.16120 5.21006 -0.001920 0.004532 0.003783 13.71143 13.89440 5.21006 -0.001920 -0.004532 0.003783 3.77188 10.18900 5.21006 -0.001920 0.004532 0.003783 3.77188 5.86660 5.21006 -0.001920 -0.004532 0.003783 7.42134 5.23497 4.67308 -0.000047 0.008873 0.002832 7.42134 10.82063 4.67308 -0.000047 -0.008873 0.002832 17.36089 13.26277 4.67308 -0.000047 0.008873 0.002832 17.36089 2.79283 4.67308 -0.000047 -0.008873 0.002832 9.12134 6.16651 12.27639 -0.003865 -0.003910 -0.009512 9.12134 9.88909 12.27639 -0.003865 0.003910 -0.009512 19.06089 14.19431 12.27639 -0.003865 -0.003910 -0.009512 19.06089 1.86129 12.27639 -0.003865 0.003910 -0.009512 6.97750 5.54115 3.20039 -0.000557 0.013633 -0.000883 6.97750 10.51445 3.20039 -0.000557 -0.013633 -0.000883 16.91705 13.56895 3.20039 -0.000557 0.013633 -0.000883 16.91705 2.48665 3.20039 -0.000557 -0.013633 -0.000883 10.64214 6.71556 12.22114 0.000873 -0.000809 -0.008300 10.64214 9.34004 12.22114 0.000873 0.000809 -0.008300 0.70259 14.74336 12.22114 0.000873 -0.000809 -0.008300 0.70259 1.31224 12.22114 0.000873 0.000809 -0.008300 8.66083 1.98808 8.33047 -0.001278 -0.000879 0.014821 8.66083 14.06752 8.33047 -0.001278 0.000879 0.014821 18.60038 10.01588 8.33047 -0.001278 -0.000879 0.014821 18.60038 6.03972 8.33047 -0.001278 0.000879 0.014821 11.18650 1.53181 4.87063 -0.005271 0.002610 0.001374 11.18650 14.52379 4.87063 -0.005271 -0.002610 0.001374 1.24695 9.55961 4.87063 -0.005271 0.002610 0.001374 1.24695 6.49599 4.87063 -0.005271 -0.002610 0.001374 9.97371 1.18933 7.83756 -0.002806 0.005384 0.002117 9.97371 14.86627 7.83756 -0.002806 -0.005384 0.002117 0.03416 9.21713 7.83756 -0.002806 0.005384 0.002117 0.03416 6.83847 7.83756 -0.002806 -0.005384 0.002117 9.63547 1.29894 4.84477 -0.000888 0.008787 0.004812 9.63547 14.75666 4.84477 -0.000888 -0.008787 0.004812 19.57502 9.32674 4.84477 -0.000888 0.008787 0.004812 19.57502 6.72886 4.84477 -0.000888 -0.008787 0.004812 5.98759 1.94555 5.91090 -0.005007 -0.005549 -0.003776 5.98759 14.11005 5.91090 -0.005007 0.005549 -0.003776 15.92714 9.97335 5.91090 -0.005007 -0.005549 -0.003776 15.92714 6.08225 5.91090 -0.005007 0.005549 -0.003776 13.94433 1.77287 8.39556 0.003439 -0.013016 0.006485 13.94433 14.28273 8.39556 0.003439 0.013016 0.006485 4.00478 9.80067 8.39556 0.003439 -0.013016 0.006485 4.00478 6.25493 8.39556 0.003439 0.013016 0.006485 6.90342 3.27208 5.93521 -0.000700 0.005323 -0.004262 6.90342 12.78352 5.93521 -0.000700 -0.005323 -0.004262 16.84297 11.29988 5.93521 -0.000700 0.005323 -0.004262 16.84297 4.75572 5.93521 -0.000700 -0.005323 -0.004262 12.91138 2.85823 8.84085 -0.017830 -0.003824 0.015365 12.91138 13.19737 8.84085 -0.017830 0.003824 0.015365 2.97183 10.88603 8.84085 -0.017830 -0.003824 0.015365 2.97183 5.16957 8.84085 -0.017830 0.003824 0.015365 16.47907 -0.00000 10.05683 0.021721 0.000000 0.002776 6.53952 8.02780 10.05683 0.021721 0.000000 0.002776 17.44247 -0.00000 11.35297 0.001652 0.000000 -0.009712 7.50292 8.02780 11.35297 0.001652 0.000000 -0.009712 19.74086 -0.00000 6.92491 0.009045 0.000000 -0.005319 9.80131 8.02780 6.92491 0.009045 0.000000 -0.005319 10.77491 -0.00000 11.65910 -0.008173 0.000000 -0.007100 0.83536 8.02780 11.65910 -0.008173 0.000000 -0.007100 14.70716 3.94916 7.16478 -0.005604 0.001724 -0.001583 14.70716 12.10644 7.16478 -0.005604 -0.001724 -0.001583 4.76761 11.97696 7.16478 -0.005604 0.001724 -0.001583 4.76761 4.07864 7.16478 -0.005604 -0.001724 -0.001583 9.98657 3.33759 6.45497 -0.012650 -0.004936 -0.000800 9.98657 12.71801 6.45497 -0.012650 0.004936 -0.000800 0.04702 11.36539 6.45497 -0.012650 -0.004936 -0.000800 0.04702 4.69021 6.45497 -0.012650 0.004936 -0.000800 10.82427 4.50549 10.97027 0.007021 -0.014588 -0.003411 10.82427 11.55011 10.97027 0.007021 0.014588 -0.003411 0.88472 12.53329 10.97027 0.007021 -0.014588 -0.003411 0.88472 3.52231 10.97027 0.007021 0.014588 -0.003411 ----------------------------------------------------------------------------------- total drift: 0.103063 0.000000 0.069118 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0265541695 eV energy without entropy= -1361.0265541695 energy(sigma->0) = -1361.02655417 d Force = 0.5498255E-03[ 0.235E-03, 0.865E-03] d Energy = 0.5897577E-03-0.399E-04 d Force =-0.1374124E+02[-0.137E+02,-0.137E+02] d Ewald =-0.1374124E+02-0.179E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1611001E-03 (-0.3474544E-02) number of electron 1120.0000025 magnetization augmentation part 69.8579635 magnetization free energy = -0.134286639574E+04 energy without entropy= -0.134286639574E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7778889E-04 (-0.9058340E-04) number of electron 1120.0000025 magnetization augmentation part 69.8576628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0709 1.0709 free energy = -0.134286647353E+04 energy without entropy= -0.134286647353E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6365939E-05 (-0.1764526E-05) number of electron 1120.0000025 magnetization augmentation part 69.8576628 magnetization free energy = -0.134286646716E+04 energy without entropy= -0.134286646716E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5291 2 -38.5291 3 -39.6028 4 -39.6028 5 -39.1954 6 -39.1954 7 -39.5736 8 -39.5736 9 -38.3012 10 -38.3012 11 -38.3012 12 -38.3012 13 -39.8045 14 -39.8045 15 -39.8045 16 -39.8045 17 -98.0263 18 -98.0263 19 -98.0263 20 -98.0263 21 -98.9810 22 -98.9810 23 -98.9810 24 -98.9810 25 -98.9456 26 -98.9456 27 -98.9456 28 -98.9456 29 -97.7798 30 -97.7798 31 -97.7798 32 -97.7798 33 -95.3683 34 -95.3683 35 -95.3683 36 -95.3683 37 -96.5811 38 -96.5811 39 -97.2664 40 -97.2664 41 -97.9416 42 -97.9416 43 -98.0070 44 -98.0070 45 -96.5952 46 -96.5952 47 -96.5952 48 -96.5952 49 -77.2493 50 -77.2493 51 -77.2493 52 -77.2493 53 -77.5505 54 -77.5505 55 -77.5505 56 -77.5505 57 -77.4017 58 -77.4017 59 -77.4017 60 -77.4017 61 -77.7765 62 -77.7765 63 -77.7765 64 -77.7765 65 -79.2831 66 -79.2831 67 -77.6601 68 -77.6601 69 -77.6601 70 -77.6601 71 -78.9818 72 -78.9818 73 -78.9818 74 -78.9818 75 -78.4272 76 -78.4272 77 -78.4272 78 -78.4272 79 -78.2026 80 -78.2026 81 -78.2026 82 -78.2026 83 -78.4326 84 -78.4326 85 -78.4326 86 -78.4326 87 -78.6083 88 -78.6083 89 -78.6083 90 -78.6083 91 -78.5537 92 -78.5537 93 -78.5537 94 -78.5537 95 -77.6171 96 -77.6171 97 -77.6171 98 -77.6171 99 -77.5433 100 -77.5433 101 -77.5433 102 -77.5433 103 -78.7240 104 -78.7240 105 -78.7240 106 -78.7240 107 -78.7173 108 -78.7173 109 -78.7173 110 -78.7173 111 -77.2257 112 -77.2257 113 -77.2257 114 -77.2257 115 -80.2057 116 -80.2057 117 -79.1998 118 -79.1998 119 -78.1999 120 -78.1999 121 -78.7988 122 -78.7988 123 -78.6434 124 -78.6434 125 -78.6434 126 -78.6434 127 -79.4147 128 -79.4147 129 -79.4147 130 -79.4147 131 -79.7893 132 -79.7893 133 -79.7893 134 -79.7893 135 -78.4081 136 -78.4081 137 -78.4081 138 -78.4081 139 -78.5738 140 -78.5738 141 -78.5738 142 -78.5738 143 -79.6034 144 -79.6034 145 -79.6034 146 -79.6034 147 -79.2914 148 -79.2914 149 -79.2914 150 -79.2914 151 -78.4261 152 -78.4261 153 -78.4261 154 -78.4261 155 -78.2289 156 -78.2289 157 -42.8098 158 -42.8098 159 -43.3080 160 -43.3080 161 -44.2126 162 -44.2126 163 -42.9065 164 -42.9065 165 -43.1242 166 -43.1242 167 -42.6360 168 -42.6360 169 -41.2342 170 -41.2342 171 -41.7683 172 -41.7683 173 -42.1923 174 -42.1923 175 -43.0151 176 -43.0151 177 -41.8530 178 -41.8530 179 -41.8530 180 -41.8530 181 -42.7409 182 -42.7409 183 -42.7409 184 -42.7409 185 -41.8291 186 -41.8291 187 -41.8291 188 -41.8291 189 -43.0887 190 -43.0887 191 -43.0887 192 -43.0887 193 -43.1027 194 -43.1027 195 -43.1027 196 -43.1027 197 -40.6502 198 -40.6502 199 -40.6502 200 -40.6502 201 -43.9065 202 -43.9065 203 -43.9065 204 -43.9065 205 -42.5155 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.19995 -21.74772 -16.83307 -0.00000 0.00000 -0.33013 ------------------------------------------------------------------------------------- Total -13.01724 7.41651 -6.51262 0.00000 0.00000 0.39575 in kB -2.56251 1.45998 -1.28204 0.00000 0.00000 0.07791 external pressure = -0.79 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.006035 0.015025 0.008561 0.06696 1.86620 11.73921 0.006035 -0.015025 0.008561 9.28965 1.84482 7.54667 0.004503 -0.006997 -0.008802 9.28965 14.21078 7.54667 0.004503 0.006997 -0.008802 19.22920 9.87262 7.54667 0.004503 -0.006997 -0.008802 19.22920 6.18298 7.54667 0.004503 0.006997 -0.008802 10.32525 2.01117 4.92589 0.008333 -0.005105 -0.006090 10.32525 14.04443 4.92589 0.008333 0.005105 -0.006090 0.38570 10.03897 4.92589 0.008333 -0.005105 -0.006090 0.38570 6.01663 4.92589 0.008333 0.005105 -0.006090 5.96997 2.93377 5.87282 -0.008880 0.001624 -0.000539 5.96997 13.12183 5.87282 -0.008880 -0.001624 -0.000539 15.90952 10.96157 5.87282 -0.008880 0.001624 -0.000539 15.90952 5.09403 5.87282 -0.008880 -0.001624 -0.000539 13.50901 2.60146 8.06800 0.018825 0.017753 -0.030423 13.50901 13.45414 8.06800 0.018825 -0.017753 -0.030423 3.56946 10.62926 8.06800 0.018825 0.017753 -0.030423 3.56946 5.42634 8.06800 0.018825 -0.017753 -0.030423 17.41801 -0.00000 10.36390 -0.004449 -0.000000 0.015120 7.47846 8.02780 10.36390 -0.004449 -0.000000 0.015120 8.70068 -0.00000 13.18265 0.007038 -0.000000 0.007554 18.64023 8.02780 13.18265 0.007038 -0.000000 0.007554 9.83700 -0.00000 14.29273 -0.006393 -0.000000 -0.003954 19.77655 8.02780 14.29273 -0.006393 -0.000000 -0.003954 8.35067 -0.00000 3.51033 -0.003669 -0.000000 0.008810 18.29022 8.02780 3.51033 -0.003669 -0.000000 0.008810 11.95826 -0.00000 8.58674 -0.007079 -0.000000 -0.001042 2.01871 8.02780 8.58674 -0.007079 -0.000000 -0.001042 7.61706 -0.00000 4.88914 -0.027608 -0.000000 0.012432 17.55661 8.02780 4.88914 -0.027608 -0.000000 0.012432 11.84327 -0.00000 7.03571 -0.017642 -0.000000 0.036698 1.90372 8.02780 7.03571 -0.017642 -0.000000 0.036698 18.80951 -0.00000 9.51099 0.012173 -0.000000 -0.012147 8.86996 8.02780 9.51099 0.012173 -0.000000 -0.012147 0.77683 -0.00000 4.20952 -0.001739 -0.000000 0.000086 10.71638 8.02780 4.20952 -0.001739 -0.000000 0.000086 0.51815 -0.00000 9.55567 0.033528 -0.000000 0.018665 10.45770 8.02780 9.55567 0.033528 -0.000000 0.018665 19.07157 -0.00000 4.29074 0.000834 -0.000000 -0.000034 9.13202 8.02780 4.29074 0.000834 -0.000000 -0.000034 4.54621 2.72101 9.45423 0.008432 0.004264 -0.005638 4.54621 13.33459 9.45423 0.008432 -0.004264 -0.005638 14.48576 10.74881 9.45423 0.008432 0.004264 -0.005638 14.48576 5.30679 9.45423 0.008432 -0.004264 -0.005638 15.10742 2.74930 4.75270 -0.003905 -0.003227 0.006709 15.10742 13.30630 4.75270 -0.003905 0.003227 0.006709 5.16787 10.77710 4.75270 -0.003905 -0.003227 0.006709 5.16787 5.27850 4.75270 -0.003905 0.003227 0.006709 6.16427 2.66783 9.17179 -0.004885 0.007239 -0.003923 6.16427 13.38777 9.17179 -0.004885 -0.007239 -0.003923 16.10382 10.69563 9.17179 -0.004885 0.007239 -0.003923 16.10382 5.35997 9.17179 -0.004885 -0.007239 -0.003923 13.71124 2.16114 5.21020 -0.001303 0.005256 0.003790 13.71124 13.89446 5.21020 -0.001303 -0.005256 0.003790 3.77169 10.18894 5.21020 -0.001303 0.005256 0.003790 3.77169 5.86666 5.21020 -0.001303 -0.005256 0.003790 7.42130 5.23536 4.67316 -0.001958 0.009799 0.001337 7.42130 10.82024 4.67316 -0.001958 -0.009799 0.001337 17.36085 13.26316 4.67316 -0.001958 0.009799 0.001337 17.36085 2.79244 4.67316 -0.001958 -0.009799 0.001337 9.12139 6.16662 12.27623 -0.003709 -0.005007 -0.010373 9.12139 9.88898 12.27623 -0.003709 0.005007 -0.010373 19.06094 14.19442 12.27623 -0.003709 -0.005007 -0.010373 19.06094 1.86118 12.27623 -0.003709 0.005007 -0.010373 6.97726 5.54175 3.20052 -0.000792 0.013690 -0.000171 6.97726 10.51385 3.20052 -0.000792 -0.013690 -0.000171 16.91681 13.56955 3.20052 -0.000792 0.013690 -0.000171 16.91681 2.48605 3.20052 -0.000792 -0.013690 -0.000171 10.64221 6.71554 12.22087 -0.002024 -0.003967 -0.011305 10.64221 9.34006 12.22087 -0.002024 0.003967 -0.011305 0.70266 14.74334 12.22087 -0.002024 -0.003967 -0.011305 0.70266 1.31226 12.22087 -0.002024 0.003967 -0.011305 8.66082 1.98792 8.33047 -0.000571 -0.000823 0.014495 8.66082 14.06768 8.33047 -0.000571 0.000823 0.014495 18.60037 10.01572 8.33047 -0.000571 -0.000823 0.014495 18.60037 6.03988 8.33047 -0.000571 0.000823 0.014495 11.18648 1.53182 4.87065 -0.009364 0.004516 0.001646 11.18648 14.52378 4.87065 -0.009364 -0.004516 0.001646 1.24693 9.55962 4.87065 -0.009364 0.004516 0.001646 1.24693 6.49598 4.87065 -0.009364 -0.004516 0.001646 9.97376 1.18936 7.83758 0.000042 0.002487 0.003691 9.97376 14.86624 7.83758 0.000042 -0.002487 0.003691 0.03421 9.21716 7.83758 0.000042 0.002487 0.003691 0.03421 6.83844 7.83758 0.000042 -0.002487 0.003691 9.63541 1.29901 4.84482 -0.003368 0.006001 0.004780 9.63541 14.75659 4.84482 -0.003368 -0.006001 0.004780 19.57496 9.32681 4.84482 -0.003368 0.006001 0.004780 19.57496 6.72879 4.84482 -0.003368 -0.006001 0.004780 5.98750 1.94558 5.91078 -0.005136 -0.003074 -0.003748 5.98750 14.11002 5.91078 -0.005136 0.003074 -0.003748 15.92705 9.97338 5.91078 -0.005136 -0.003074 -0.003748 15.92705 6.08222 5.91078 -0.005136 0.003074 -0.003748 13.94440 1.77282 8.39556 0.003321 -0.013255 0.006696 13.94440 14.28278 8.39556 0.003321 0.013255 0.006696 4.00485 9.80062 8.39556 0.003321 -0.013255 0.006696 4.00485 6.25498 8.39556 0.003321 0.013255 0.006696 6.90329 3.27213 5.93513 -0.000248 0.005638 -0.004403 6.90329 12.78347 5.93513 -0.000248 -0.005638 -0.004403 16.84284 11.29993 5.93513 -0.000248 0.005638 -0.004403 16.84284 4.75567 5.93513 -0.000248 -0.005638 -0.004403 12.91142 2.85812 8.84086 -0.019322 -0.003398 0.017256 12.91142 13.19748 8.84086 -0.019322 0.003398 0.017256 2.97187 10.88592 8.84086 -0.019322 -0.003398 0.017256 2.97187 5.16968 8.84086 -0.019322 0.003398 0.017256 16.47942 -0.00000 10.05685 0.022627 -0.000000 0.002994 6.53987 8.02780 10.05685 0.022627 -0.000000 0.002994 17.44265 -0.00000 11.35310 0.001874 -0.000000 -0.009198 7.50310 8.02780 11.35310 0.001874 -0.000000 -0.009198 19.74117 -0.00000 6.92500 0.006321 -0.000000 -0.005639 9.80162 8.02780 6.92500 0.006321 -0.000000 -0.005639 10.77502 -0.00000 11.65897 -0.007262 -0.000000 -0.005570 0.83547 8.02780 11.65897 -0.007262 -0.000000 -0.005570 14.70704 3.94903 7.16462 -0.004702 0.001543 -0.000092 14.70704 12.10657 7.16462 -0.004702 -0.001543 -0.000092 4.76749 11.97683 7.16462 -0.004702 0.001543 -0.000092 4.76749 4.07877 7.16462 -0.004702 -0.001543 -0.000092 9.98662 3.33757 6.45497 -0.013826 -0.004437 0.000042 9.98662 12.71803 6.45497 -0.013826 0.004437 0.000042 0.04707 11.36537 6.45497 -0.013826 -0.004437 0.000042 0.04707 4.69023 6.45497 -0.013826 0.004437 0.000042 10.82421 4.50544 10.97000 0.006415 -0.015510 -0.003365 10.82421 11.55016 10.97000 0.006415 0.015510 -0.003365 0.88466 12.53324 10.97000 0.006415 -0.015510 -0.003365 0.88466 3.52236 10.97000 0.006415 0.015510 -0.003365 ----------------------------------------------------------------------------------- total drift: 0.107166 0.000000 0.082619 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0265897050 eV energy without entropy= -1361.0265897050 energy(sigma->0) = -1361.02658971 d Force = 0.3466521E-04[-0.185E-04, 0.879E-04] d Energy = 0.3553557E-04-0.870E-06 d Force =-0.5134067E+01[-0.513E+01,-0.513E+01] d Ewald =-0.5134067E+01-0.108E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1973199E-03 (-0.2446233E-01) number of electron 1120.0000026 magnetization augmentation part 69.8576456 magnetization free energy = -0.134286627621E+04 energy without entropy= -0.134286627621E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5191086E-03 (-0.6036057E-03) number of electron 1120.0000026 magnetization augmentation part 69.8579457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9858 0.9858 free energy = -0.134286679532E+04 energy without entropy= -0.134286679532E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3199128E-04 (-0.1507942E-04) number of electron 1120.0000026 magnetization augmentation part 69.8574421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 1.0609 1.6666 free energy = -0.134286676333E+04 energy without entropy= -0.134286676333E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.7368159E-05 (-0.8430685E-05) number of electron 1120.0000026 magnetization augmentation part 69.8574421 magnetization free energy = -0.134286675596E+04 energy without entropy= -0.134286675596E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5288 2 -38.5288 3 -39.6011 4 -39.6011 5 -39.1961 6 -39.1961 7 -39.5720 8 -39.5720 9 -38.2996 10 -38.2996 11 -38.2996 12 -38.2996 13 -39.8060 14 -39.8060 15 -39.8060 16 -39.8060 17 -98.0261 18 -98.0261 19 -98.0261 20 -98.0261 21 -98.9807 22 -98.9807 23 -98.9807 24 -98.9807 25 -98.9469 26 -98.9469 27 -98.9469 28 -98.9469 29 -97.7789 30 -97.7789 31 -97.7789 32 -97.7789 33 -95.3678 34 -95.3678 35 -95.3678 36 -95.3678 37 -96.5826 38 -96.5826 39 -97.2653 40 -97.2653 41 -97.9444 42 -97.9444 43 -98.0065 44 -98.0065 45 -96.5947 46 -96.5947 47 -96.5947 48 -96.5947 49 -77.2486 50 -77.2486 51 -77.2486 52 -77.2486 53 -77.5506 54 -77.5506 55 -77.5506 56 -77.5506 57 -77.3970 58 -77.3970 59 -77.3970 60 -77.3970 61 -77.7752 62 -77.7752 63 -77.7752 64 -77.7752 65 -79.2812 66 -79.2812 67 -77.6620 68 -77.6620 69 -77.6620 70 -77.6620 71 -78.9851 72 -78.9851 73 -78.9851 74 -78.9851 75 -78.4283 76 -78.4283 77 -78.4283 78 -78.4283 79 -78.2038 80 -78.2038 81 -78.2038 82 -78.2038 83 -78.4329 84 -78.4329 85 -78.4329 86 -78.4329 87 -78.6058 88 -78.6058 89 -78.6058 90 -78.6058 91 -78.5558 92 -78.5558 93 -78.5558 94 -78.5558 95 -77.6208 96 -77.6208 97 -77.6208 98 -77.6208 99 -77.5427 100 -77.5427 101 -77.5427 102 -77.5427 103 -78.7191 104 -78.7191 105 -78.7191 106 -78.7191 107 -78.7191 108 -78.7191 109 -78.7191 110 -78.7191 111 -77.2271 112 -77.2271 113 -77.2271 114 -77.2271 115 -80.2034 116 -80.2034 117 -79.1998 118 -79.1998 119 -78.2000 120 -78.2000 121 -78.7996 122 -78.7996 123 -78.6415 124 -78.6415 125 -78.6415 126 -78.6415 127 -79.4150 128 -79.4150 129 -79.4150 130 -79.4150 131 -79.7892 132 -79.7892 133 -79.7892 134 -79.7892 135 -78.4062 136 -78.4062 137 -78.4062 138 -78.4062 139 -78.5750 140 -78.5750 141 -78.5750 142 -78.5750 143 -79.6039 144 -79.6039 145 -79.6039 146 -79.6039 147 -79.2919 148 -79.2919 149 -79.2919 150 -79.2919 151 -78.4233 152 -78.4233 153 -78.4233 154 -78.4233 155 -78.2274 156 -78.2274 157 -42.8084 158 -42.8084 159 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0.002286 0.005649 18.20302 1.34603 6.70031 0.002721 -0.002286 0.005649 11.31895 6.67478 7.00740 0.002384 -0.005192 0.001796 11.31895 9.38082 7.00740 0.002384 0.005192 0.001796 1.37940 14.70258 7.00740 0.002384 -0.005192 0.001796 1.37940 1.35302 7.00740 0.002384 0.005192 0.001796 9.67796 1.32701 10.61729 0.003238 0.001157 -0.001090 9.67796 14.72859 10.61729 0.003238 -0.001157 -0.001090 19.61751 9.35481 10.61729 0.003238 0.001157 -0.001090 19.61751 6.70079 10.61729 0.003238 -0.001157 -0.001090 12.06740 3.00303 10.23324 -0.011111 0.003070 -0.046498 12.06740 13.05257 10.23324 -0.011111 -0.003070 -0.046498 2.12785 11.03083 10.23324 -0.011111 0.003070 -0.046498 2.12785 5.02477 10.23324 -0.011111 -0.003070 -0.046498 6.34504 5.38259 7.26751 0.003799 0.002974 -0.009613 6.34504 10.67301 7.26751 0.003799 -0.002974 -0.009613 16.28459 13.41039 7.26751 0.003799 0.002974 -0.009613 16.28459 2.64521 7.26751 0.003799 -0.002974 -0.009613 13.24078 5.30987 6.82372 0.013610 -0.000924 -0.001063 13.24078 10.74573 6.82372 0.013610 0.000924 -0.001063 3.30123 13.33767 6.82372 0.013610 -0.000924 -0.001063 3.30123 2.71793 6.82372 0.013610 0.000924 -0.001063 14.09632 2.77404 11.63012 0.023518 -0.002315 0.002232 14.09632 13.28156 11.63012 0.023518 0.002315 0.002232 4.15677 10.80184 11.63012 0.023518 -0.002315 0.002232 4.15677 5.25376 11.63012 0.023518 0.002315 0.002232 8.52584 -0.00000 4.46788 -0.000735 0.000000 -0.013648 18.46539 8.02780 4.46788 -0.000735 0.000000 -0.013648 11.30160 -0.00000 7.86330 -0.002991 0.000000 -0.015396 1.36205 8.02780 7.86330 -0.002991 0.000000 -0.015396 19.63917 -0.00000 8.94977 -0.021920 0.000000 -0.007126 9.69962 8.02780 8.94977 -0.021920 0.000000 -0.007126 19.87247 -0.00000 4.83460 0.000495 -0.000000 0.003179 9.93292 8.02780 4.83460 0.000495 -0.000000 0.003179 5.28527 3.03850 8.85863 -0.004277 -0.000149 0.001593 5.28527 13.01710 8.85863 -0.004277 0.000149 0.001593 15.22482 11.06630 8.85863 -0.004277 -0.000149 0.001593 15.22482 4.98930 8.85863 -0.004277 0.000149 0.001593 14.24982 2.98275 5.20254 -0.005073 -0.002312 -0.002254 14.24982 13.07285 5.20254 -0.005073 0.002312 -0.002254 4.31027 11.01055 5.20254 -0.005073 -0.002312 -0.002254 4.31027 5.04505 5.20254 -0.005073 0.002312 -0.002254 6.74570 5.71492 4.12841 0.000594 0.004956 0.003970 6.74570 10.34068 4.12841 0.000594 -0.004956 0.003970 16.68525 13.74272 4.12841 0.000594 0.004956 0.003970 16.68525 2.31288 4.12841 0.000594 -0.004956 0.003970 10.00662 6.16142 11.73859 0.004277 0.015392 0.009720 10.00662 9.89418 11.73859 0.004277 -0.015392 0.009720 0.06707 14.18922 11.73859 0.004277 0.015392 0.009720 0.06707 1.86638 11.73859 0.004277 -0.015392 0.009720 9.28999 1.84459 7.54673 -0.013385 0.005283 -0.004891 9.28999 14.21101 7.54673 -0.013385 -0.005283 -0.004891 19.22954 9.87239 7.54673 -0.013385 0.005283 -0.004891 19.22954 6.18321 7.54673 -0.013385 -0.005283 -0.004891 10.32498 2.01110 4.92616 0.018310 0.003265 -0.007413 10.32498 14.04450 4.92616 0.018310 -0.003265 -0.007413 0.38543 10.03890 4.92616 0.018310 0.003265 -0.007413 0.38543 6.01670 4.92616 0.018310 -0.003265 -0.007413 5.96954 2.93405 5.87246 -0.003400 -0.006607 -0.000647 5.96954 13.12155 5.87246 -0.003400 0.006607 -0.000647 15.90909 10.96185 5.87246 -0.003400 -0.006607 -0.000647 15.90909 5.09375 5.87246 -0.003400 0.006607 -0.000647 13.50894 2.60129 8.06767 0.016380 0.006262 -0.012829 13.50894 13.45431 8.06767 0.016380 -0.006262 -0.012829 3.56939 10.62909 8.06767 0.016380 0.006262 -0.012829 3.56939 5.42651 8.06767 0.016380 -0.006262 -0.012829 17.41884 -0.00000 10.36448 0.001330 0.000000 0.000658 7.47929 8.02780 10.36448 0.001330 0.000000 0.000658 8.70079 -0.00000 13.18265 0.002548 0.000000 0.004646 18.64034 8.02780 13.18265 0.002548 0.000000 0.004646 9.83658 -0.00000 14.29287 -0.004756 -0.000000 -0.006833 19.77613 8.02780 14.29287 -0.004756 0.000000 -0.006833 8.35022 -0.00000 3.51062 -0.000790 0.000000 0.017591 18.28977 8.02780 3.51062 -0.000790 0.000000 0.017591 11.95810 -0.00000 8.58727 0.007047 0.000000 0.011195 2.01855 8.02780 8.58727 0.007047 -0.000000 0.011195 7.61647 -0.00000 4.88964 -0.009302 0.000000 0.004880 17.55602 8.02780 4.88964 -0.009302 0.000000 0.004880 11.84343 -0.00000 7.03662 -0.001491 0.000000 0.015538 1.90388 8.02780 7.03662 -0.001491 0.000000 0.015538 18.81031 -0.00000 9.51093 0.010264 0.000000 -0.010025 8.87076 8.02780 9.51093 0.010264 0.000000 -0.010025 0.77683 -0.00000 4.20978 -0.004293 0.000000 0.000985 10.71638 8.02780 4.20978 -0.004293 0.000000 0.000985 0.51901 -0.00000 9.55578 0.026106 0.000000 0.013328 10.45856 8.02780 9.55578 0.026106 0.000000 0.013328 19.07147 -0.00000 4.29088 0.002188 0.000000 0.001247 9.13192 8.02780 4.29088 0.002188 0.000000 0.001247 4.54657 2.72113 9.45404 0.007187 0.004178 -0.005139 4.54657 13.33447 9.45404 0.007187 -0.004178 -0.005139 14.48612 10.74893 9.45404 0.007187 0.004178 -0.005139 14.48612 5.30667 9.45404 0.007187 -0.004178 -0.005139 15.10706 2.74856 4.75292 0.000105 -0.004193 0.005176 15.10706 13.30704 4.75292 0.000105 0.004193 0.005176 5.16751 10.77636 4.75292 0.000105 -0.004193 0.005176 5.16751 5.27924 4.75292 0.000105 0.004193 0.005176 6.16437 2.66794 9.17171 -0.001613 0.006302 -0.003521 6.16437 13.38766 9.17171 -0.001613 -0.006302 -0.003521 16.10392 10.69574 9.17171 -0.001613 0.006302 -0.003521 16.10392 5.35986 9.17171 -0.001613 -0.006302 -0.003521 13.71073 2.16103 5.21062 -0.001734 0.003450 0.004067 13.71073 13.89457 5.21062 -0.001734 -0.003450 0.004067 3.77118 10.18883 5.21062 -0.001734 0.003450 0.004067 3.77118 5.86677 5.21062 -0.001734 -0.003450 0.004067 7.42117 5.23648 4.67340 -0.007130 0.012884 -0.002287 7.42117 10.81912 4.67340 -0.007130 -0.012884 -0.002287 17.36072 13.26428 4.67340 -0.007130 0.012884 -0.002287 17.36072 2.79132 4.67340 -0.007130 -0.012884 -0.002287 9.12146 6.16685 12.27569 -0.002570 -0.006449 -0.010820 9.12146 9.88875 12.27569 -0.002570 0.006449 -0.010820 19.06101 14.19465 12.27569 -0.002570 -0.006449 -0.010820 19.06101 1.86095 12.27569 -0.002570 0.006449 -0.010820 6.97661 5.54347 3.20087 -0.002076 0.014578 0.005374 6.97661 10.51213 3.20087 -0.002076 -0.014578 0.005374 16.91616 13.57127 3.20087 -0.002076 0.014578 0.005374 16.91616 2.48433 3.20087 -0.002076 -0.014578 0.005374 10.64239 6.71543 12.22005 -0.000905 -0.003408 -0.010557 10.64239 9.34017 12.22005 -0.000905 0.003408 -0.010557 0.70284 14.74323 12.22005 -0.000905 -0.003408 -0.010557 0.70284 1.31237 12.22005 -0.000905 0.003408 -0.010557 8.66079 1.98751 8.33066 0.003798 -0.001526 0.007901 8.66079 14.06809 8.33066 0.003798 0.001526 0.007901 18.60034 10.01531 8.33066 0.003798 -0.001526 0.007901 18.60034 6.04029 8.33066 0.003798 0.001526 0.007901 11.18633 1.53190 4.87071 -0.011957 0.004452 0.002013 11.18633 14.52370 4.87071 -0.011957 -0.004452 0.002013 1.24678 9.55970 4.87071 -0.011957 0.004452 0.002013 1.24678 6.49590 4.87071 -0.011957 -0.004452 0.002013 9.97389 1.18946 7.83766 0.009812 -0.006973 0.007424 9.97389 14.86614 7.83766 0.009812 0.006973 0.007424 0.03434 9.21726 7.83766 0.009812 -0.006973 0.007424 0.03434 6.83834 7.83766 0.009812 0.006973 0.007424 9.63522 1.29925 4.84499 -0.009873 -0.002690 0.003984 9.63522 14.75635 4.84499 -0.009873 0.002690 0.003984 19.57477 9.32705 4.84499 -0.009873 -0.002690 0.003984 19.57477 6.72855 4.84499 -0.009873 0.002690 0.003984 5.98721 1.94565 5.91042 -0.005506 0.005507 -0.003690 5.98721 14.10995 5.91042 -0.005506 -0.005507 -0.003690 15.92676 9.97345 5.91042 -0.005506 0.005507 -0.003690 15.92676 6.08215 5.91042 -0.005506 -0.005507 -0.003690 13.94463 1.77252 8.39566 -0.001936 -0.001499 0.000567 13.94463 14.28308 8.39566 -0.001936 0.001499 0.000567 4.00508 9.80032 8.39566 -0.001936 -0.001499 0.000567 4.00508 6.25528 8.39566 -0.001936 0.001499 0.000567 6.90296 3.27234 5.93485 -0.004296 0.004574 -0.004982 6.90296 12.78326 5.93485 -0.004296 -0.004574 -0.004982 16.84251 11.30014 5.93485 -0.004296 0.004574 -0.004982 16.84251 4.75546 5.93485 -0.004296 -0.004574 -0.004982 12.91131 2.85777 8.84110 -0.012620 -0.005138 0.008154 12.91131 13.19783 8.84110 -0.012620 0.005138 0.008154 2.97176 10.88557 8.84110 -0.012620 -0.005138 0.008154 2.97176 5.17003 8.84110 -0.012620 0.005138 0.008154 16.48062 -0.00000 10.05692 0.015392 0.000000 0.001798 6.54107 8.02780 10.05692 0.015392 0.000000 0.001798 17.44317 -0.00000 11.35336 0.001773 0.000000 0.004184 7.50362 8.02780 11.35336 0.001773 0.000000 0.004184 19.74206 -0.00000 6.92517 -0.002686 -0.000000 -0.006708 9.80251 8.02780 6.92517 -0.002686 -0.000000 -0.006708 10.77523 -0.00000 11.65856 -0.003798 -0.000000 0.000787 0.83568 8.02780 11.65856 -0.003798 0.000000 0.000787 14.70666 3.94871 7.16421 -0.001430 0.001203 0.003261 14.70666 12.10689 7.16421 -0.001430 -0.001203 0.003261 4.76711 11.97651 7.16421 -0.001430 0.001203 0.003261 4.76711 4.07909 7.16421 -0.001430 -0.001203 0.003261 9.98659 3.33746 6.45497 -0.014178 -0.003553 0.000265 9.98659 12.71814 6.45497 -0.014178 0.003553 0.000265 0.04704 11.36526 6.45497 -0.014178 -0.003553 0.000265 0.04704 4.69034 6.45497 -0.014178 0.003553 0.000265 10.82411 4.50514 10.96924 0.004728 -0.015049 -0.001828 10.82411 11.55046 10.96924 0.004728 0.015049 -0.001828 0.88456 12.53294 10.96924 0.004728 -0.015049 -0.001828 0.88456 3.52266 10.96924 0.004728 0.015049 -0.001828 ----------------------------------------------------------------------------------- total drift: 0.131137 0.000000 0.070263 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0275304880 eV energy without entropy= -1361.0275304880 energy(sigma->0) = -1361.02753049 d Force = 0.8828115E-03[ 0.576E-03, 0.119E-02] d Energy = 0.9407829E-03-0.580E-04 d Force =-0.1164893E+02[-0.116E+02,-0.116E+02] d Ewald =-0.1164892E+02-0.203E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000941 1 .order -0.000883 -0.001189 -0.000576 (g-gl).g = 0.581E-02 g.g = 0.506E-02 gl.gl = 0.627E-02 g(Force) = 0.506E-02 g(Stress)= 0.000E+00 ortho =-0.214E-03 gamma = 0.92703 trial = 0.24445 opt step = 0.36830 (harmonic = 0.47415) maximal distance =0.00258778 next E = -1361.027684 (d E = -0.00109) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1843835E-03 (-0.6336817E-02) number of electron 1120.0000026 magnetization augmentation part 69.8571967 magnetization free energy = -0.134286657894E+04 energy without entropy= -0.134286657894E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1339230E-03 (-0.1607414E-03) number of electron 1120.0000026 magnetization augmentation part 69.8574071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0010 1.0010 free energy = -0.134286671286E+04 energy without entropy= -0.134286671286E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8688061E-05 (-0.3669460E-05) number of electron 1120.0000026 magnetization augmentation part 69.8574071 magnetization free energy = -0.134286670418E+04 energy without entropy= -0.134286670418E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5290 2 -38.5290 3 -39.6000 4 -39.6000 5 -39.1964 6 -39.1964 7 -39.5710 8 -39.5710 9 -38.2991 10 -38.2991 11 -38.2991 12 -38.2991 13 -39.8066 14 -39.8066 15 -39.8066 16 -39.8066 17 -98.0261 18 -98.0261 19 -98.0261 20 -98.0261 21 -98.9802 22 -98.9802 23 -98.9802 24 -98.9802 25 -98.9477 26 -98.9477 27 -98.9477 28 -98.9477 29 -97.7792 30 -97.7792 31 -97.7792 32 -97.7792 33 -95.3675 34 -95.3675 35 -95.3675 36 -95.3675 37 -96.5834 38 -96.5834 39 -97.2646 40 -97.2646 41 -97.9455 42 -97.9455 43 -98.0061 44 -98.0061 45 -96.5944 46 -96.5944 47 -96.5944 48 -96.5944 49 -77.2475 50 -77.2475 51 -77.2475 52 -77.2475 53 -77.5485 54 -77.5485 55 -77.5485 56 -77.5485 57 -77.3956 58 -77.3956 59 -77.3956 60 -77.3956 61 -77.7760 62 -77.7760 63 -77.7760 64 -77.7760 65 -79.2801 66 -79.2801 67 -77.6610 68 -77.6610 69 -77.6610 70 -77.6610 71 -78.9866 72 -78.9866 73 -78.9866 74 -78.9866 75 -78.4303 76 -78.4303 77 -78.4303 78 -78.4303 79 -78.2035 80 -78.2035 81 -78.2035 82 -78.2035 83 -78.4318 84 -78.4318 85 -78.4318 86 -78.4318 87 -78.6039 88 -78.6039 89 -78.6039 90 -78.6039 91 -78.5568 92 -78.5568 93 -78.5568 94 -78.5568 95 -77.6231 96 -77.6231 97 -77.6231 98 -77.6231 99 -77.5446 100 -77.5446 101 -77.5446 102 -77.5446 103 -78.7178 104 -78.7178 105 -78.7178 106 -78.7178 107 -78.7200 108 -78.7200 109 -78.7200 110 -78.7200 111 -77.2289 112 -77.2289 113 -77.2289 114 -77.2289 115 -80.2024 116 -80.2024 117 -79.1993 118 -79.1993 119 -78.2004 120 -78.2004 121 -78.8002 122 -78.8002 123 -78.6411 124 -78.6411 125 -78.6411 126 -78.6411 127 -79.4150 128 -79.4150 129 -79.4150 130 -79.4150 131 -79.7908 132 -79.7908 133 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0.00000 0.00000 0.00000 vdW -19.20087 -21.75305 -16.83251 0.00000 -0.00000 -0.33046 ------------------------------------------------------------------------------------- Total -12.99971 7.49671 -6.67943 0.00000 0.00000 0.53282 in kB -2.55906 1.47577 -1.31488 0.00000 0.00000 0.10489 external pressure = -0.80 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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--------------------------------------------------- free energy TOTEN = -1361.0278089617 eV energy without entropy= -1361.0278089617 energy(sigma->0) = -1361.02780896 d Force = 0.2487673E-03[ 0.206E-03, 0.292E-03] d Energy = 0.2784737E-03-0.297E-04 d Force =-0.5901355E+01[-0.590E+01,-0.590E+01] d Ewald =-0.5901356E+01 0.352E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1008978E-02 (-0.2504953E-01) number of electron 1120.0000027 magnetization augmentation part 69.8570155 magnetization free energy = -0.134286570389E+04 energy without entropy= -0.134286570389E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5187372E-03 (-0.6107660E-03) number of electron 1120.0000027 magnetization augmentation part 69.8573363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0002 1.0002 free energy = -0.134286622262E+04 energy without entropy= -0.134286622262E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3430793E-04 (-0.1602108E-04) number of electron 1120.0000027 magnetization augmentation part 69.8568435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 1.0555 1.7036 free energy = -0.134286618832E+04 energy without entropy= -0.134286618832E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8919495E-05 (-0.8719045E-05) number of electron 1120.0000027 magnetization augmentation part 69.8568435 magnetization free energy = -0.134286617940E+04 energy without entropy= -0.134286617940E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 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-0.001352 -0.013801 0.014550 8.26391 9.37372 6.70038 -0.001352 0.013801 0.014550 18.20346 14.70968 6.70038 -0.001352 -0.013801 0.014550 18.20346 1.34592 6.70038 -0.001352 0.013801 0.014550 11.31918 6.67468 7.00724 0.004085 -0.000737 0.003939 11.31918 9.38092 7.00724 0.004085 0.000737 0.003939 1.37963 14.70248 7.00724 0.004085 -0.000737 0.003939 1.37963 1.35312 7.00724 0.004085 0.000737 0.003939 9.67796 1.32730 10.61739 0.024974 -0.014450 -0.006358 9.67796 14.72830 10.61739 0.024974 0.014450 -0.006358 19.61751 9.35510 10.61739 0.024974 -0.014450 -0.006358 19.61751 6.70050 10.61739 0.024974 0.014450 -0.006358 12.06799 3.00276 10.23257 -0.010924 0.003948 -0.041804 12.06799 13.05284 10.23257 -0.010924 -0.003948 -0.041804 2.12844 11.03056 10.23257 -0.010924 0.003948 -0.041804 2.12844 5.02504 10.23257 -0.010924 -0.003948 -0.041804 6.34436 5.38284 7.26751 0.034554 0.002461 -0.015410 6.34436 10.67276 7.26751 0.034554 -0.002461 -0.015410 16.28391 13.41064 7.26751 0.034554 0.002461 -0.015410 16.28391 2.64496 7.26751 0.034554 -0.002461 -0.015410 13.24071 5.30962 6.82407 0.015172 -0.000440 0.000486 13.24071 10.74598 6.82407 0.015172 0.000440 0.000486 3.30116 13.33742 6.82407 0.015172 -0.000440 0.000486 3.30116 2.71818 6.82407 0.015172 0.000440 0.000486 14.09624 2.77427 11.63030 0.044878 0.004720 0.001862 14.09624 13.28133 11.63030 0.044878 -0.004720 0.001862 4.15669 10.80207 11.63030 0.044878 0.004720 0.001862 4.15669 5.25353 11.63030 0.044878 -0.004720 0.001862 8.52585 -0.00000 4.46851 -0.034089 -0.000000 -0.016144 18.46540 8.02780 4.46851 -0.034089 -0.000000 -0.016144 11.30258 -0.00000 7.86391 -0.050002 -0.000000 0.002350 1.36303 8.02780 7.86391 -0.050002 -0.000000 0.002350 19.64028 -0.00000 8.94970 -0.008433 -0.000000 0.001393 9.70073 8.02780 8.94970 -0.008433 -0.000000 0.001393 19.87232 -0.00000 4.83491 0.004657 -0.000000 -0.002227 9.93277 8.02780 4.83491 0.004657 -0.000000 -0.002227 5.28574 3.03898 8.85854 -0.010081 0.002172 -0.002378 5.28574 13.01662 8.85854 -0.010081 -0.002172 -0.002378 15.22529 11.06678 8.85854 -0.010081 0.002172 -0.002378 15.22529 4.98882 8.85854 -0.010081 -0.002172 -0.002378 14.24966 2.98209 5.20295 -0.013042 0.002268 -0.001644 14.24966 13.07351 5.20295 -0.013042 -0.002268 -0.001644 4.31011 11.00989 5.20295 -0.013042 0.002268 -0.001644 4.31011 5.04571 5.20295 -0.013042 -0.002268 -0.001644 6.74478 5.71674 4.12931 0.012552 -0.001048 0.000367 6.74478 10.33886 4.12931 0.012552 0.001048 0.000367 16.68433 13.74454 4.12931 0.012552 -0.001048 0.000367 16.68433 2.31106 4.12931 0.012552 0.001048 0.000367 10.00679 6.16115 11.73765 0.001618 0.015607 0.009241 10.00679 9.89445 11.73765 0.001618 -0.015607 0.009241 0.06724 14.18895 11.73765 0.001618 0.015607 0.009241 0.06724 1.86665 11.73765 0.001618 -0.015607 0.009241 9.29051 1.84424 7.54684 -0.038773 0.022166 0.001615 9.29051 14.21136 7.54684 -0.038773 -0.022166 0.001615 19.23006 9.87204 7.54684 -0.038773 0.022166 0.001615 19.23006 6.18356 7.54684 -0.038773 -0.022166 0.001615 10.32457 2.01100 4.92658 0.032285 0.015561 -0.008606 10.32457 14.04460 4.92658 0.032285 -0.015561 -0.008606 0.38502 10.03880 4.92658 0.032285 0.015561 -0.008606 0.38502 6.01680 4.92658 0.032285 -0.015561 -0.008606 5.96889 2.93447 5.87191 0.003095 -0.019579 -0.000995 5.96889 13.12113 5.87191 0.003095 0.019579 -0.000995 15.90844 10.96227 5.87191 0.003095 -0.019579 -0.000995 15.90844 5.09333 5.87191 0.003095 0.019579 -0.000995 13.50884 2.60103 8.06718 0.012758 -0.011540 0.011641 13.50884 13.45457 8.06718 0.012758 0.011540 0.011641 3.56929 10.62883 8.06718 0.012758 -0.011540 0.011641 3.56929 5.42677 8.06718 0.012758 0.011540 0.011641 17.42011 -0.00000 10.36537 0.013261 -0.000000 -0.020715 7.48056 8.02780 10.36537 0.013261 -0.000000 -0.020715 8.70095 -0.00000 13.18266 -0.004144 -0.000000 0.000377 18.64050 8.02780 13.18266 -0.004144 -0.000000 0.000377 9.83595 -0.00000 14.29307 -0.002160 -0.000000 -0.011389 19.77550 8.02780 14.29307 -0.002160 -0.000000 -0.011389 8.34954 -0.00000 3.51107 0.003811 -0.000000 0.030589 18.28909 8.02780 3.51107 0.003811 -0.000000 0.030589 11.95785 -0.00000 8.58809 0.028814 -0.000000 0.029612 2.01830 8.02780 8.58809 0.028814 -0.000000 0.029612 7.61558 -0.00000 4.89041 0.018494 -0.000000 -0.006070 17.55513 8.02780 4.89041 0.018494 -0.000000 -0.006070 11.84369 -0.00000 7.03800 0.024342 -0.000000 -0.017738 1.90414 8.02780 7.03800 0.024342 -0.000000 -0.017738 18.81154 -0.00000 9.51084 0.007273 -0.000000 -0.006572 8.87199 8.02780 9.51084 0.007273 -0.000000 -0.006572 0.77684 -0.00000 4.21016 -0.008038 -0.000000 0.002232 10.71639 8.02780 4.21016 -0.008038 -0.000000 0.002232 0.52031 -0.00000 9.55594 0.014448 -0.000000 0.004676 10.45986 8.02780 9.55594 0.014448 -0.000000 0.004676 19.07132 -0.00000 4.29111 0.004575 -0.000000 0.003543 9.13177 8.02780 4.29111 0.004575 -0.000000 0.003543 4.54711 2.72131 9.45375 0.005343 0.003780 -0.004435 4.54711 13.33429 9.45375 0.005343 -0.003780 -0.004435 14.48666 10.74911 9.45375 0.005343 0.003780 -0.004435 14.48666 5.30649 9.45375 0.005343 -0.003780 -0.004435 15.10651 2.74743 4.75327 0.006254 -0.005735 0.002900 15.10651 13.30817 4.75327 0.006254 0.005735 0.002900 5.16696 10.77523 4.75327 0.006254 -0.005735 0.002900 5.16696 5.28037 4.75327 0.006254 0.005735 0.002900 6.16452 2.66810 9.17160 0.003345 0.004924 -0.003039 6.16452 13.38750 9.17160 0.003345 -0.004924 -0.003039 16.10407 10.69590 9.17160 0.003345 0.004924 -0.003039 16.10407 5.35970 9.17160 0.003345 -0.004924 -0.003039 13.70995 2.16085 5.21126 -0.002097 0.000708 0.004444 13.70995 13.89475 5.21126 -0.002097 -0.000708 0.004444 3.77040 10.18865 5.21126 -0.002097 0.000708 0.004444 3.77040 5.86695 5.21126 -0.002097 -0.000708 0.004444 7.42097 5.23819 4.67376 -0.015358 0.018216 -0.008010 7.42097 10.81741 4.67376 -0.015358 -0.018216 -0.008010 17.36052 13.26599 4.67376 -0.015358 0.018216 -0.008010 17.36052 2.78961 4.67376 -0.015358 -0.018216 -0.008010 9.12156 6.16720 12.27488 -0.000327 -0.008460 -0.011804 9.12156 9.88840 12.27488 -0.000327 0.008460 -0.011804 19.06111 14.19500 12.27488 -0.000327 -0.008460 -0.011804 19.06111 1.86060 12.27488 -0.000327 0.008460 -0.011804 6.97562 5.54608 3.20140 -0.004225 0.016077 0.014190 6.97562 10.50952 3.20140 -0.004225 -0.016077 0.014190 16.91517 13.57388 3.20140 -0.004225 0.016077 0.014190 16.91517 2.48172 3.20140 -0.004225 -0.016077 0.014190 10.64265 6.71526 12.21879 0.001006 -0.002856 -0.009910 10.64265 9.34034 12.21879 0.001006 0.002856 -0.009910 0.70310 14.74306 12.21879 0.001006 -0.002856 -0.009910 0.70310 1.31254 12.21879 0.001006 0.002856 -0.009910 8.66075 1.98688 8.33095 0.010615 -0.002551 -0.002139 8.66075 14.06872 8.33095 0.010615 0.002551 -0.002139 18.60030 10.01468 8.33095 0.010615 -0.002551 -0.002139 18.60030 6.04092 8.33095 0.010615 0.002551 -0.002139 11.18611 1.53203 4.87082 -0.015297 0.004154 0.002460 11.18611 14.52357 4.87082 -0.015297 -0.004154 0.002460 1.24656 9.55983 4.87082 -0.015297 0.004154 0.002460 1.24656 6.49577 4.87082 -0.015297 -0.004154 0.002460 9.97408 1.18960 7.83780 0.025003 -0.021398 0.012874 9.97408 14.86600 7.83780 0.025003 0.021398 0.012874 0.03453 9.21740 7.83780 0.025003 -0.021398 0.012874 0.03453 6.83820 7.83780 0.025003 0.021398 0.012874 9.63492 1.29962 4.84525 -0.019449 -0.015991 0.002690 9.63492 14.75598 4.84525 -0.019449 0.015991 0.002690 19.57447 9.32742 4.84525 -0.019449 -0.015991 0.002690 19.57447 6.72818 4.84525 -0.019449 0.015991 0.002690 5.98676 1.94574 5.90988 -0.005863 0.018708 -0.003666 5.98676 14.10986 5.90988 -0.005863 -0.018708 -0.003666 15.92631 9.97354 5.90988 -0.005863 0.018708 -0.003666 15.92631 6.08206 5.90988 -0.005863 -0.018708 -0.003666 13.94497 1.77208 8.39581 -0.009371 0.016144 -0.009000 13.94497 14.28352 8.39581 -0.009371 -0.016144 -0.009000 4.00542 9.79988 8.39581 -0.009371 0.016144 -0.009000 4.00542 6.25572 8.39581 -0.009371 -0.016144 -0.009000 6.90244 3.27265 5.93444 -0.010259 0.002960 -0.005945 6.90244 12.78295 5.93444 -0.010259 -0.002960 -0.005945 16.84199 11.30045 5.93444 -0.010259 0.002960 -0.005945 16.84199 4.75515 5.93444 -0.010259 -0.002960 -0.005945 12.91113 2.85724 8.84146 -0.002102 -0.007763 -0.006054 12.91113 13.19836 8.84146 -0.002102 0.007763 -0.006054 2.97158 10.88504 8.84146 -0.002102 -0.007763 -0.006054 2.97158 5.17056 8.84146 -0.002102 0.007763 -0.006054 16.48244 -0.00000 10.05703 0.004796 -0.000000 -0.000065 6.54289 8.02780 10.05703 0.004796 -0.000000 -0.000065 17.44394 -0.00000 11.35374 0.002151 -0.000000 0.024020 7.50439 8.02780 11.35374 0.002151 -0.000000 0.024020 19.74341 -0.00000 6.92542 -0.015904 -0.000000 -0.008649 9.80386 8.02780 6.92542 -0.015904 -0.000000 -0.008649 10.77555 -0.00000 11.65794 0.000704 -0.000000 0.010475 0.83600 8.02780 11.65794 0.000704 -0.000000 0.010475 14.70608 3.94822 7.16358 0.004112 0.000566 0.008188 14.70608 12.10738 7.16358 0.004112 -0.000566 0.008188 4.76653 11.97602 7.16358 0.004112 0.000566 0.008188 4.76653 4.07958 7.16358 0.004112 -0.000566 0.008188 9.98653 3.33731 6.45495 -0.014231 -0.001966 0.000350 9.98653 12.71829 6.45495 -0.014231 0.001966 0.000350 0.04698 11.36511 6.45495 -0.014231 -0.001966 0.000350 0.04698 4.69049 6.45495 -0.014231 0.001966 0.000350 10.82398 4.50468 10.96809 0.002567 -0.013679 0.000440 10.82398 11.55092 10.96809 0.002567 0.013679 0.000440 0.88443 12.53248 10.96809 0.002567 -0.013679 0.000440 0.88443 3.52312 10.96809 0.002567 0.013679 0.000440 ----------------------------------------------------------------------------------- total drift: 0.094787 -0.000000 0.069510 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0279445419 eV energy without entropy= -1361.0279445419 energy(sigma->0) = -1361.02794454 d Force = 0.8903002E-04[-0.233E-03, 0.411E-03] d Energy = 0.1355802E-03-0.466E-04 d Force =-0.1180149E+02[-0.118E+02,-0.118E+02] d Ewald =-0.1180149E+02 0.745E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4982643E-03 (-0.2111333E-01) number of electron 1120.0000028 magnetization augmentation part 69.8551530 magnetization free energy = -0.134286569005E+04 energy without entropy= -0.134286569005E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4616176E-03 (-0.5298291E-03) number of electron 1120.0000028 magnetization augmentation part 69.8567440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9313 0.9313 free energy = -0.134286615167E+04 energy without entropy= -0.134286615167E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2579154E-04 (-0.1273499E-04) number of electron 1120.0000028 magnetization augmentation part 69.8559365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4926 1.0008 1.9844 free energy = -0.134286612588E+04 energy without entropy= -0.134286612588E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5622715E-06 (-0.1150575E-04) number of electron 1120.0000028 magnetization augmentation part 69.8551711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3030 2.1369 0.8861 0.8861 free energy = -0.134286612532E+04 energy without entropy= -0.134286612532E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3611058E-06 (-0.1598840E-05) number of electron 1120.0000028 magnetization augmentation part 69.8551711 magnetization free energy = -0.134286612568E+04 energy without entropy= -0.134286612568E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5307 2 -38.5307 3 -39.5953 4 -39.5953 5 -39.1966 6 -39.1966 7 -39.5662 8 -39.5662 9 -38.2972 10 -38.2972 11 -38.2972 12 -38.2972 13 -39.8091 14 -39.8091 15 -39.8091 16 -39.8091 17 -98.0264 18 -98.0264 19 -98.0264 20 -98.0264 21 -98.9785 22 -98.9785 23 -98.9785 24 -98.9785 25 -98.9496 26 -98.9496 27 -98.9496 28 -98.9496 29 -97.7830 30 -97.7830 31 -97.7830 32 -97.7830 33 -95.3672 34 -95.3672 35 -95.3672 36 -95.3672 37 -96.5864 38 -96.5864 39 -97.2621 40 -97.2621 41 -97.9491 42 -97.9491 43 -98.0036 44 -98.0036 45 -96.5930 46 -96.5930 47 -96.5930 48 -96.5930 49 -77.2502 50 -77.2502 51 -77.2502 52 -77.2502 53 -77.5511 54 -77.5511 55 -77.5511 56 -77.5511 57 -77.3910 58 -77.3910 59 -77.3910 60 -77.3910 61 -77.7748 62 -77.7748 63 -77.7748 64 -77.7748 65 -79.2767 66 -79.2767 67 -77.6638 68 -77.6638 69 -77.6638 70 -77.6638 71 -78.9873 72 -78.9873 73 -78.9873 74 -78.9873 75 -78.4328 76 -78.4328 77 -78.4328 78 -78.4328 79 -78.2051 80 -78.2051 81 -78.2051 82 -78.2051 83 -78.4339 84 -78.4339 85 -78.4339 86 -78.4339 87 -78.5992 88 -78.5992 89 -78.5992 90 -78.5992 91 -78.5601 92 -78.5601 93 -78.5601 94 -78.5601 95 -77.6273 96 -77.6273 97 -77.6273 98 -77.6273 99 -77.5467 100 -77.5467 101 -77.5467 102 -77.5467 103 -78.7125 104 -78.7125 105 -78.7125 106 -78.7125 107 -78.7200 108 -78.7200 109 -78.7200 110 -78.7200 111 -77.2345 112 -77.2345 113 -77.2345 114 -77.2345 115 -80.1997 116 -80.1997 117 -79.2000 118 -79.2000 119 -78.2004 120 -78.2004 121 -78.8027 122 -78.8027 123 -78.6376 124 -78.6376 125 -78.6376 126 -78.6376 127 -79.4143 128 -79.4143 129 -79.4143 130 -79.4143 131 -79.7920 132 -79.7920 133 -79.7920 134 -79.7920 135 -78.4034 136 -78.4034 137 -78.4034 138 -78.4034 139 -78.5763 140 -78.5763 141 -78.5763 142 -78.5763 143 -79.6044 144 -79.6044 145 -79.6044 146 -79.6044 147 -79.2927 148 -79.2927 149 -79.2927 150 -79.2927 151 -78.4164 152 -78.4164 153 -78.4164 154 -78.4164 155 -78.2244 156 -78.2244 157 -42.8035 158 -42.8035 159 -43.3017 160 -43.3017 161 -44.2057 162 -44.2057 163 -42.9183 164 -42.9183 165 -43.1018 166 -43.1018 167 -42.6560 168 -42.6560 169 -41.2378 170 -41.2378 171 -41.7730 172 -41.7730 173 -42.1815 174 -42.1815 175 -43.0180 176 -43.0180 177 -41.8514 178 -41.8514 179 -41.8514 180 -41.8514 181 -42.7439 182 -42.7439 183 -42.7439 184 -42.7439 185 -41.8273 186 -41.8273 187 -41.8273 188 -41.8273 189 -43.0895 190 -43.0895 191 -43.0895 192 -43.0895 193 -43.1028 194 -43.1028 195 -43.1028 196 -43.1028 197 -40.6444 198 -40.6444 199 -40.6444 200 -40.6444 201 -43.9066 202 -43.9066 203 -43.9066 204 -43.9066 205 -42.5147 206 -42.5147 207 -42.5147 208 -42.5147 209 -41.3713 210 -41.3713 211 -41.3713 212 -41.3713 213 -43.1618 214 -43.1618 215 -43.1618 216 -43.1618 217 -42.0547 218 -42.0547 219 -42.0547 220 -42.0547 221 -42.9238 222 -42.9238 223 -42.9238 224 -42.9238 225 -42.7804 226 -42.7804 227 -42.7804 228 -42.7804 229 -41.9393 230 -41.9393 231 -41.9393 232 -41.9393 233 -42.6768 234 -42.6768 235 -42.6768 236 -42.6768 237 -41.2940 238 -41.2940 239 -41.2940 240 -41.2940 241 -41.9530 242 -41.9530 243 -41.5888 244 -41.5888 245 -42.6650 246 -42.6650 247 -42.4665 248 -42.4665 249 -42.9056 250 -42.9056 251 -42.9056 252 -42.9056 253 -43.4819 254 -43.4819 255 -43.4819 256 -43.4819 257 -42.9261 258 -42.9261 259 -42.9261 260 -42.9261 E-fermi : -2.2670 XC(G=0): -3.6685 alpha+bet : -2.8951 Fermi energy: -2.2670078416 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5239 2.00000 2 -32.5239 2.00000 3 -32.5233 2.00000 4 -32.5233 2.00000 5 -32.3168 2.00000 6 -32.3168 2.00000 7 -32.2581 2.00000 8 -32.2581 2.00000 9 -31.9200 2.00000 10 -31.9200 2.00000 11 -31.2348 2.00000 12 -31.2348 2.00000 13 -31.0304 2.00000 14 -31.0304 2.00000 15 -31.0303 2.00000 16 -31.0303 2.00000 17 -27.4729 2.00000 18 -27.4708 2.00000 19 -27.4637 2.00000 20 -27.4616 2.00000 21 -27.4197 2.00000 22 -27.4175 2.00000 23 -27.4125 2.00000 24 -27.4103 2.00000 25 -26.4045 2.00000 26 -26.4043 2.00000 27 -26.3786 2.00000 28 -26.3785 2.00000 29 -26.2047 2.00000 30 -26.2046 2.00000 31 -26.1932 2.00000 32 -26.1931 2.00000 33 -24.8771 2.00000 34 -24.8771 2.00000 35 -24.4988 2.00000 36 -24.4988 2.00000 37 -24.4981 2.00000 38 -24.4980 2.00000 39 -24.2320 2.00000 40 -24.2318 2.00000 41 -24.1614 2.00000 42 -24.1612 2.00000 43 -24.0318 2.00000 44 -24.0310 2.00000 45 -24.0279 2.00000 46 -24.0277 2.00000 47 -23.9313 2.00000 48 -23.9307 2.00000 49 -23.9272 2.00000 50 -23.9272 2.00000 51 -23.9270 2.00000 52 -23.9270 2.00000 53 -23.8883 2.00000 54 -23.8879 2.00000 55 -23.5265 2.00000 56 -23.5235 2.00000 57 -23.4771 2.00000 58 -23.4739 2.00000 59 -23.4369 2.00000 60 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2.00000 110 -22.1849 2.00000 111 -22.1616 2.00000 112 -22.1598 2.00000 113 -22.0421 2.00000 114 -22.0405 2.00000 115 -22.0287 2.00000 116 -22.0264 2.00000 117 -22.0254 2.00000 118 -22.0251 2.00000 119 -21.9612 2.00000 120 -21.9602 2.00000 121 -21.7059 2.00000 122 -21.7058 2.00000 123 -21.7047 2.00000 124 -21.7046 2.00000 125 -17.5818 2.00000 126 -17.5817 2.00000 127 -17.5369 2.00000 128 -17.5367 2.00000 129 -16.8975 2.00000 130 -16.8975 2.00000 131 -16.3896 2.00000 132 -16.3895 2.00000 133 -16.2730 2.00000 134 -16.2728 2.00000 135 -16.1439 2.00000 136 -16.1438 2.00000 137 -16.0943 2.00000 138 -16.0943 2.00000 139 -16.0909 2.00000 140 -16.0909 2.00000 141 -16.0315 2.00000 142 -16.0315 2.00000 143 -16.0135 2.00000 144 -16.0135 2.00000 145 -15.9571 2.00000 146 -15.9571 2.00000 147 -15.8434 2.00000 148 -15.8434 2.00000 149 -15.8346 2.00000 150 -15.8346 2.00000 151 -15.8197 2.00000 152 -15.8195 2.00000 153 -15.7935 2.00000 154 -15.7935 2.00000 155 -15.6977 2.00000 156 -15.6976 2.00000 157 -15.6383 2.00000 158 -15.6381 2.00000 159 -15.6351 2.00000 160 -15.6350 2.00000 161 -15.4859 2.00000 162 -15.4858 2.00000 163 -15.3734 2.00000 164 -15.3734 2.00000 165 -15.3380 2.00000 166 -15.3379 2.00000 167 -15.2081 2.00000 168 -15.2076 2.00000 169 -15.0985 2.00000 170 -15.0983 2.00000 171 -14.8294 2.00000 172 -14.8294 2.00000 173 -14.6761 2.00000 174 -14.6758 2.00000 175 -14.6290 2.00000 176 -14.6290 2.00000 177 -14.6229 2.00000 178 -14.6228 2.00000 179 -14.6141 2.00000 180 -14.6141 2.00000 181 -14.5443 2.00000 182 -14.5437 2.00000 183 -14.5395 2.00000 184 -14.5392 2.00000 185 -14.3605 2.00000 186 -14.3599 2.00000 187 -14.3459 2.00000 188 -14.3455 2.00000 189 -13.4308 2.00000 190 -13.4218 2.00000 191 -13.2020 2.00000 192 -13.1894 2.00000 193 -13.1793 2.00000 194 -13.1582 2.00000 195 -12.9493 2.00000 196 -12.9166 2.00000 197 -12.5687 2.00000 198 -12.5617 2.00000 199 -12.4378 2.00000 200 -12.4376 2.00000 201 -12.4105 2.00000 202 -12.4058 2.00000 203 -12.4036 2.00000 204 -12.4031 2.00000 205 -12.3685 2.00000 206 -12.3657 2.00000 207 -12.1503 2.00000 208 -12.1492 2.00000 209 -12.1425 2.00000 210 -12.1362 2.00000 211 -12.1152 2.00000 212 -12.1121 2.00000 213 -12.0830 2.00000 214 -12.0762 2.00000 215 -11.9853 2.00000 216 -11.9844 2.00000 217 -11.9462 2.00000 218 -11.9385 2.00000 219 -11.9301 2.00000 220 -11.9285 2.00000 221 -11.9058 2.00000 222 -11.9040 2.00000 223 -11.8114 2.00000 224 -11.8088 2.00000 225 -11.6279 2.00000 226 -11.6273 2.00000 227 -11.3924 2.00000 228 -11.3884 2.00000 229 -11.3606 2.00000 230 -11.3598 2.00000 231 -11.3033 2.00000 232 -11.3027 2.00000 233 -11.2961 2.00000 234 -11.2886 2.00000 235 -11.1122 2.00000 236 -11.1092 2.00000 237 -11.0913 2.00000 238 -11.0763 2.00000 239 -11.0551 2.00000 240 -11.0539 2.00000 241 -11.0395 2.00000 242 -11.0333 2.00000 243 -10.9809 2.00000 244 -10.9703 2.00000 245 -10.8859 2.00000 246 -10.8830 2.00000 247 -10.8016 2.00000 248 -10.8007 2.00000 249 -10.7920 2.00000 250 -10.7573 2.00000 251 -10.7514 2.00000 252 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-9.0184 2.00000 302 -9.0024 2.00000 303 -8.9832 2.00000 304 -8.9774 2.00000 305 -8.9286 2.00000 306 -8.9285 2.00000 307 -8.7541 2.00000 308 -8.7467 2.00000 309 -8.7418 2.00000 310 -8.7371 2.00000 311 -8.6990 2.00000 312 -8.6767 2.00000 313 -8.5928 2.00000 314 -8.5874 2.00000 315 -8.5827 2.00000 316 -8.5760 2.00000 317 -8.5656 2.00000 318 -8.5485 2.00000 319 -8.5047 2.00000 320 -8.5025 2.00000 321 -8.4820 2.00000 322 -8.4649 2.00000 323 -8.4237 2.00000 324 -8.4075 2.00000 325 -8.3393 2.00000 326 -8.3247 2.00000 327 -8.3044 2.00000 328 -8.2832 2.00000 329 -8.1564 2.00000 330 -8.1541 2.00000 331 -8.1012 2.00000 332 -8.0897 2.00000 333 -8.0810 2.00000 334 -8.0523 2.00000 335 -8.0508 2.00000 336 -8.0419 2.00000 337 -8.0194 2.00000 338 -7.9506 2.00000 339 -7.9440 2.00000 340 -7.9024 2.00000 341 -7.7876 2.00000 342 -7.7868 2.00000 343 -7.6593 2.00000 344 -7.6174 2.00000 345 -7.6036 2.00000 346 -7.5713 2.00000 347 -7.4856 2.00000 348 -7.4754 2.00000 349 -7.4657 2.00000 350 -7.4368 2.00000 351 -7.3821 2.00000 352 -7.3800 2.00000 353 -7.3334 2.00000 354 -7.3314 2.00000 355 -7.2911 2.00000 356 -7.2567 2.00000 357 -7.2037 2.00000 358 -7.1786 2.00000 359 -7.1084 2.00000 360 -7.0953 2.00000 361 -7.0792 2.00000 362 -7.0697 2.00000 363 -7.0696 2.00000 364 -7.0660 2.00000 365 -7.0495 2.00000 366 -7.0377 2.00000 367 -7.0143 2.00000 368 -6.9999 2.00000 369 -6.9538 2.00000 370 -6.9361 2.00000 371 -6.9101 2.00000 372 -6.9030 2.00000 373 -6.9009 2.00000 374 -6.8792 2.00000 375 -6.8545 2.00000 376 -6.8520 2.00000 377 -6.8346 2.00000 378 -6.8317 2.00000 379 -6.8081 2.00000 380 -6.8052 2.00000 381 -6.7705 2.00000 382 -6.7650 2.00000 383 -6.7484 2.00000 384 -6.7208 2.00000 385 -6.6890 2.00000 386 -6.6841 2.00000 387 -6.6796 2.00000 388 -6.6756 2.00000 389 -6.6739 2.00000 390 -6.6555 2.00000 391 -6.6412 2.00000 392 -6.6409 2.00000 393 -6.6394 2.00000 394 -6.6279 2.00000 395 -6.6273 2.00000 396 -6.6197 2.00000 397 -6.6034 2.00000 398 -6.5724 2.00000 399 -6.4719 2.00000 400 -6.4700 2.00000 401 -6.4540 2.00000 402 -6.4431 2.00000 403 -6.4226 2.00000 404 -6.3966 2.00000 405 -6.3903 2.00000 406 -6.3805 2.00000 407 -6.3742 2.00000 408 -6.3734 2.00000 409 -6.3541 2.00000 410 -6.3389 2.00000 411 -6.2463 2.00000 412 -6.2067 2.00000 413 -6.1976 2.00000 414 -6.1838 2.00000 415 -6.1726 2.00000 416 -6.1635 2.00000 417 -6.1469 2.00000 418 -6.1288 2.00000 419 -6.0846 2.00000 420 -6.0502 2.00000 421 -6.0139 2.00000 422 -6.0028 2.00000 423 -5.9565 2.00000 424 -5.9244 2.00000 425 -5.9094 2.00000 426 -5.9068 2.00000 427 -5.8983 2.00000 428 -5.8742 2.00000 429 -5.8373 2.00000 430 -5.8355 2.00000 431 -5.8286 2.00000 432 -5.8086 2.00000 433 -5.7985 2.00000 434 -5.7907 2.00000 435 -5.7889 2.00000 436 -5.7675 2.00000 437 -5.7632 2.00000 438 -5.7578 2.00000 439 -5.7533 2.00000 440 -5.7492 2.00000 441 -5.7041 2.00000 442 -5.7005 2.00000 443 -5.6957 2.00000 444 -5.6934 2.00000 445 -5.6687 2.00000 446 -5.6597 2.00000 447 -5.6489 2.00000 448 -5.6431 2.00000 449 -5.6108 2.00000 450 -5.6010 2.00000 451 -5.5997 2.00000 452 -5.5945 2.00000 453 -5.5900 2.00000 454 -5.5893 2.00000 455 -5.5809 2.00000 456 -5.5759 2.00000 457 -5.5713 2.00000 458 -5.5679 2.00000 459 -5.5590 2.00000 460 -5.5558 2.00000 461 -5.5424 2.00000 462 -5.5099 2.00000 463 -5.5083 2.00000 464 -5.4907 2.00000 465 -5.4902 2.00000 466 -5.4871 2.00000 467 -5.4857 2.00000 468 -5.4612 2.00000 469 -5.4580 2.00000 470 -5.4460 2.00000 471 -5.4064 2.00000 472 -5.4040 2.00000 473 -5.3801 2.00000 474 -5.3665 2.00000 475 -5.3208 2.00000 476 -5.2852 2.00000 477 -5.2436 2.00000 478 -5.2154 2.00000 479 -5.1910 2.00000 480 -5.1635 2.00000 481 -5.1528 2.00000 482 -5.1414 2.00000 483 -5.1274 2.00000 484 -5.1117 2.00000 485 -5.0961 2.00000 486 -5.0895 2.00000 487 -5.0538 2.00000 488 -5.0460 2.00000 489 -5.0284 2.00000 490 -5.0229 2.00000 491 -4.9494 2.00000 492 -4.9492 2.00000 493 -4.9466 2.00000 494 -4.9454 2.00000 495 -4.9141 2.00000 496 -4.9032 2.00000 497 -4.8897 2.00000 498 -4.8894 2.00000 499 -4.8615 2.00000 500 -4.8503 2.00000 501 -4.8291 2.00000 502 -4.8220 2.00000 503 -4.8201 2.00000 504 -4.8116 2.00000 505 -4.7773 2.00000 506 -4.7703 2.00000 507 -4.6968 2.00000 508 -4.6642 2.00000 509 -4.6255 2.00000 510 -4.6059 2.00000 511 -4.5617 2.00000 512 -4.5578 2.00000 513 -4.4340 2.00000 514 -4.4337 2.00000 515 -4.4235 2.00000 516 -4.4231 2.00000 517 -4.3341 2.00000 518 -4.3168 2.00000 519 -4.2951 2.00000 520 -4.2908 2.00000 521 -4.2885 2.00000 522 -4.2784 2.00000 523 -4.2519 2.00000 524 -4.2370 2.00000 525 -4.2076 2.00000 526 -4.1960 2.00000 527 -4.1456 2.00000 528 -4.1418 2.00000 529 -4.0762 2.00000 530 -4.0733 2.00000 531 -4.0553 2.00000 532 -4.0443 2.00000 533 -3.9690 2.00000 534 -3.9654 2.00000 535 -3.9470 2.00000 536 -3.9326 2.00000 537 -3.9226 2.00000 538 -3.9201 2.00000 539 -3.9114 2.00000 540 -3.9021 2.00000 541 -3.8241 2.00000 542 -3.8148 2.00000 543 -3.7310 2.00000 544 -3.7247 2.00000 545 -3.7184 2.00000 546 -3.7150 2.00000 547 -3.5546 2.00000 548 -3.5525 2.00000 549 -3.4821 2.00000 550 -3.4817 2.00000 551 -3.3769 2.00000 552 -3.3767 2.00000 553 -3.3066 2.00000 554 -3.3041 2.00000 555 -3.1977 2.00000 556 -3.1970 2.00000 557 -3.0278 2.00000 558 -3.0271 2.00000 559 -2.5578 2.00000 560 -2.5575 2.00000 561 -0.1551 0.00000 562 0.0916 0.00000 563 0.3724 0.00000 564 0.5065 0.00000 565 0.5907 0.00000 566 0.6058 0.00000 567 0.8018 0.00000 568 1.0153 0.00000 569 1.2705 0.00000 570 1.3828 0.00000 571 1.3985 0.00000 572 1.4759 0.00000 573 1.5290 0.00000 574 1.6234 0.00000 575 1.6449 0.00000 576 1.7333 0.00000 577 1.7960 0.00000 578 1.8622 0.00000 579 1.8806 0.00000 580 1.9088 0.00000 581 2.0149 0.00000 582 2.0425 0.00000 583 2.0710 0.00000 584 2.1140 0.00000 585 2.1163 0.00000 586 2.1960 0.00000 587 2.2729 0.00000 588 2.2873 0.00000 589 2.2921 0.00000 590 2.3464 0.00000 591 2.3497 0.00000 592 2.3773 0.00000 593 2.4379 0.00000 594 2.4791 0.00000 595 2.5048 0.00000 596 2.5139 0.00000 597 2.5717 0.00000 598 2.5728 0.00000 599 2.5947 0.00000 600 2.6512 0.00000 601 2.7209 0.00000 602 2.7558 0.00000 603 2.8234 0.00000 604 2.8330 0.00000 605 2.8605 0.00000 606 2.8626 0.00000 607 2.9471 0.00000 608 2.9479 0.00000 609 2.9520 0.00000 610 2.9541 0.00000 611 2.9905 0.00000 612 3.0495 0.00000 613 3.0658 0.00000 614 3.0744 0.00000 615 3.0814 0.00000 616 3.0978 0.00000 617 3.1027 0.00000 618 3.1154 0.00000 619 3.1770 0.00000 620 3.1788 0.00000 621 3.1869 0.00000 622 3.2065 0.00000 623 3.2566 0.00000 624 3.2605 0.00000 625 3.2874 0.00000 626 3.3006 0.00000 627 3.3145 0.00000 628 3.3186 0.00000 629 3.3413 0.00000 630 3.3424 0.00000 631 3.3458 0.00000 632 3.3966 0.00000 633 3.4066 0.00000 634 3.4345 0.00000 635 3.4375 0.00000 636 3.4471 0.00000 637 3.4492 0.00000 638 3.4581 0.00000 639 3.4772 0.00000 640 3.5002 0.00000 641 3.5587 0.00000 642 3.5796 0.00000 643 3.5845 0.00000 644 3.6038 0.00000 645 3.6046 0.00000 646 3.6362 0.00000 647 3.6568 0.00000 648 3.6756 0.00000 649 3.6789 0.00000 650 3.6872 0.00000 651 3.7063 0.00000 652 3.7210 0.00000 653 3.7410 0.00000 654 3.7426 0.00000 655 3.7648 0.00000 656 3.7717 0.00000 657 3.7776 0.00000 658 3.7876 0.00000 659 3.7984 0.00000 660 3.8366 0.00000 661 3.8480 0.00000 662 3.8525 0.00000 663 3.8542 0.00000 664 3.8826 0.00000 665 3.9018 0.00000 666 3.9152 0.00000 667 3.9256 0.00000 668 3.9298 0.00000 669 3.9502 0.00000 670 3.9509 0.00000 671 3.9999 0.00000 672 4.0086 0.00000 673 4.0167 0.00000 674 4.0228 0.00000 675 4.0330 0.00000 676 4.0466 0.00000 677 4.0692 0.00000 678 4.0834 0.00000 679 4.0944 0.00000 680 4.0980 0.00000 681 4.1411 0.00000 682 4.1521 0.00000 683 4.1614 0.00000 684 4.1733 0.00000 685 4.1734 0.00000 686 4.1804 0.00000 687 4.2011 0.00000 688 4.2073 0.00000 689 4.2158 0.00000 690 4.2185 0.00000 691 4.2421 0.00000 692 4.2555 0.00000 693 4.2579 0.00000 694 4.2602 0.00000 695 4.2854 0.00000 696 4.2993 0.00000 697 4.3105 0.00000 698 4.3230 0.00000 699 4.3407 0.00000 700 4.3496 0.00000 701 4.3596 0.00000 702 4.3723 0.00000 703 4.3888 0.00000 704 4.3991 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.603 -0.551 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.551 -1.696 -0.000 -0.001 0.001 -0.000 -0.001 0.001 -0.000 -0.000 -17.581 -0.000 -0.000 -17.305 -0.000 -0.000 -0.000 -0.001 -0.000 -17.597 0.009 -0.000 -17.321 0.009 0.000 0.001 -0.000 0.009 -17.577 -0.000 0.009 -17.301 -0.000 -0.000 -17.305 -0.000 -0.000 -17.027 -0.000 -0.000 -0.000 -0.001 -0.000 -17.321 0.009 -0.000 -17.042 0.009 0.000 0.001 -0.000 0.009 -17.301 -0.000 0.009 -17.023 -0.000 -0.000 0.001 0.000 -0.000 0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.008 -0.002 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.007 0.002 0.000 0.000 -0.000 0.000 0.000 -0.000 0.002 0.000 0.000 0.000 0.001 0.000 0.000 0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.019 0.007 -0.000 0.019 -0.007 0.000 0.000 0.006 -0.005 -0.001 -0.007 0.183 0.000 0.111 -0.106 0.000 -0.096 0.099 -0.000 -0.000 -0.016 0.008 0.008 0.000 0.000 3.143 0.000 -0.000 -1.107 0.000 0.000 -0.019 0.023 -0.000 -0.000 0.000 -0.019 0.111 0.000 2.188 0.434 -0.000 -0.325 -0.339 0.000 0.000 0.019 -0.001 -0.008 0.007 -0.106 -0.000 0.434 3.670 0.000 -0.339 -1.581 0.000 0.000 0.014 0.011 -0.007 -0.000 0.000 -1.107 -0.000 0.000 1.084 0.000 0.000 0.017 -0.019 0.000 0.000 0.000 0.019 -0.096 0.000 -0.325 -0.339 0.000 0.469 0.247 0.000 0.000 -0.015 0.001 0.007 -0.007 0.099 0.000 -0.339 -1.581 0.000 0.247 1.505 0.000 -0.000 -0.012 -0.009 0.006 0.000 -0.000 -0.019 0.000 0.000 0.017 0.000 0.000 0.009 0.002 0.000 0.000 0.000 0.000 -0.000 0.023 0.000 0.000 -0.019 0.000 -0.000 0.002 0.002 0.000 0.000 0.000 0.006 -0.016 -0.000 0.019 0.014 0.000 -0.015 -0.012 0.000 0.000 0.004 -0.001 -0.001 -0.005 0.008 -0.000 -0.001 0.011 0.000 0.001 -0.009 0.000 0.000 -0.001 0.002 0.001 -0.001 0.008 0.000 -0.008 -0.007 0.000 0.007 0.006 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2129636 Edisp (eV): -18.16269 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 848.63649 848.63649 848.63649 Ewald 282284.98129277654.37992************ -0.00000 0.00000 -758.46360 Hartree299040.82570296719.15986************ -0.00000 -0.00000 -434.20300 E(xc) -5006.28497 -5020.72936 -5019.28546 0.00000 0.00000 -2.96639 Local ************************567454.08460 0.00000 -0.00000 1118.95045 n-local -1342.23136 -1356.36583 -1384.20834 0.00000 -0.00000 -3.76596 augment 298.69026 336.34308 323.73780 0.00000 0.00000 3.72459 Kinetic 20092.15518 20733.45004 20601.81737 -0.00000 -0.00000 77.71914 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.20230 -21.75995 -16.83203 0.00000 0.00000 -0.33077 ------------------------------------------------------------------------------------- Total -13.12434 7.46904 -6.79963 0.00000 0.00000 0.66446 in kB -2.58360 1.47032 -1.33854 0.00000 0.00000 0.13080 external pressure = -0.82 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.006043 0.000944 0.010166 14.70576 12.10768 7.16327 0.006043 -0.000944 0.010166 4.76621 11.97572 7.16327 0.006043 0.000944 0.010166 4.76621 4.07988 7.16327 0.006043 -0.000944 0.010166 9.98638 3.33719 6.45495 -0.015744 -0.000266 0.001311 9.98638 12.71841 6.45495 -0.015744 0.000266 0.001311 0.04683 11.36499 6.45495 -0.015744 -0.000266 0.001311 0.04683 4.69061 6.45495 -0.015744 0.000266 0.001311 10.82391 4.50427 10.96737 -0.000485 -0.010229 0.000387 10.82391 11.55133 10.96737 -0.000485 0.010229 0.000387 0.88436 12.53207 10.96737 -0.000485 -0.010229 0.000387 0.88436 3.52353 10.96737 -0.000485 0.010229 0.000387 ----------------------------------------------------------------------------------- total drift: 0.054190 0.000000 0.064801 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0288146432 eV energy without entropy= -1361.0288146432 energy(sigma->0) = -1361.02881464 d Force = 0.8296231E-03[ 0.709E-03, 0.950E-03] d Energy = 0.8701013E-03-0.405E-04 d Force =-0.1008081E+02[-0.101E+02,-0.101E+02] d Ewald =-0.1008081E+02-0.118E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000870 1 .order -0.000830 -0.000950 -0.000709 (g-gl).g = 0.652E-02 g.g = 0.650E-02 gl.gl = 0.506E-02 g(Force) = 0.650E-02 g(Stress)= 0.000E+00 ortho =-0.941E-03 gamma = 1.28682 trial = 0.17975 opt step = 0.35636 (harmonic = 0.70993) maximal distance =0.00349838 next E = -1361.029202 (d E = -0.00126) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7987383E-03 (-0.2033876E-01) number of electron 1120.0000030 magnetization augmentation part 69.8539905 magnetization free energy = -0.134286532658E+04 energy without entropy= -0.134286532658E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4547270E-03 (-0.5121345E-03) number of electron 1120.0000030 magnetization augmentation part 69.8555815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9279 0.9279 free energy = -0.134286578130E+04 energy without entropy= -0.134286578130E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2520191E-04 (-0.1157889E-04) number of electron 1120.0000030 magnetization augmentation part 69.8547672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 0.9991 2.0289 free energy = -0.134286575610E+04 energy without entropy= -0.134286575610E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3538153E-06 (-0.1070405E-04) number of electron 1120.0000030 magnetization augmentation part 69.8539812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3099 2.1469 0.8914 0.8914 free energy = -0.134286575575E+04 energy without entropy= -0.134286575575E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3217428E-06 (-0.1483045E-05) number of electron 1120.0000030 magnetization augmentation part 69.8539812 magnetization free energy = -0.134286575607E+04 energy without entropy= -0.134286575607E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 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13.01598 8.85839 -0.001776 -0.008160 -0.009978 15.22570 11.06742 8.85839 -0.001776 0.008160 -0.009978 15.22570 4.98818 8.85839 -0.001776 -0.008160 -0.009978 14.24923 2.98133 5.20343 -0.007877 0.008798 -0.003235 14.24923 13.07427 5.20343 -0.007877 -0.008798 -0.003235 4.30968 11.00913 5.20343 -0.007877 0.008798 -0.003235 4.30968 5.04647 5.20343 -0.007877 -0.008798 -0.003235 6.74385 5.71896 4.13042 0.002811 0.008741 -0.000717 6.74385 10.33664 4.13042 0.002811 -0.008741 -0.000717 16.68340 13.74676 4.13042 0.002811 0.008741 -0.000717 16.68340 2.30884 4.13042 0.002811 -0.008741 -0.000717 10.00702 6.16109 11.73664 -0.008411 0.000513 -0.006794 10.00702 9.89451 11.73664 -0.008411 -0.000513 -0.006794 0.06747 14.18889 11.73664 -0.008411 0.000513 -0.006794 0.06747 1.86671 11.73664 -0.008411 -0.000513 -0.006794 9.29049 1.84418 7.54699 -0.017638 0.001965 0.010051 9.29049 14.21142 7.54699 -0.017638 -0.001965 0.010051 19.23004 9.87198 7.54699 -0.017638 0.001965 0.010051 19.23004 6.18362 7.54699 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9.45332 -0.003467 0.001129 0.001117 14.48742 5.30620 9.45332 -0.003467 -0.001129 0.001117 15.10594 2.74594 4.75374 0.004341 -0.004919 0.004305 15.10594 13.30966 4.75374 0.004341 0.004919 0.004305 5.16639 10.77374 4.75374 0.004341 -0.004919 0.004305 5.16639 5.28186 4.75374 0.004341 0.004919 0.004305 6.16476 2.66838 9.17141 0.004556 0.004856 -0.004351 6.16476 13.38722 9.17141 0.004556 -0.004856 -0.004351 16.10431 10.69618 9.17141 0.004556 0.004856 -0.004351 16.10431 5.35942 9.17141 0.004556 -0.004856 -0.004351 13.70895 2.16066 5.21213 -0.004877 -0.005672 0.004891 13.70895 13.89494 5.21213 -0.004877 0.005672 0.004891 3.76940 10.18846 5.21213 -0.004877 -0.005672 0.004891 3.76940 5.86714 5.21213 -0.004877 0.005672 0.004891 7.42046 5.24061 4.67407 -0.007786 0.011621 -0.001386 7.42046 10.81499 4.67407 -0.007786 -0.011621 -0.001386 17.36001 13.26841 4.67407 -0.007786 0.011621 -0.001386 17.36001 2.78719 4.67407 -0.007786 -0.011621 -0.001386 9.12169 6.16749 12.27367 0.001683 -0.008536 -0.009657 9.12169 9.88811 12.27367 0.001683 0.008536 -0.009657 19.06124 14.19529 12.27367 0.001683 -0.008536 -0.009657 19.06124 1.86031 12.27367 0.001683 0.008536 -0.009657 6.97433 5.54958 3.20229 -0.002800 0.015038 0.010343 6.97433 10.50602 3.20229 -0.002800 -0.015038 0.010343 16.91388 13.57738 3.20229 -0.002800 0.015038 0.010343 16.91388 2.47822 3.20229 -0.002800 -0.015038 0.010343 10.64299 6.71500 12.21707 0.013020 0.007818 0.000704 10.64299 9.34060 12.21707 0.013020 -0.007818 0.000704 0.70344 14.74280 12.21707 0.013020 0.007818 0.000704 0.70344 1.31280 12.21707 0.013020 -0.007818 0.000704 8.66087 1.98607 8.33126 0.007583 -0.000340 -0.002226 8.66087 14.06953 8.33126 0.007583 0.000340 -0.002226 18.60042 10.01387 8.33126 0.007583 -0.000340 -0.002226 18.60042 6.04173 8.33126 0.007583 0.000340 -0.002226 11.18557 1.53226 4.87099 0.004517 -0.007998 0.001547 11.18557 14.52334 4.87099 0.004517 0.007998 0.001547 1.24602 9.56006 4.87099 0.004517 -0.007998 0.001547 1.24602 6.49554 4.87099 0.004517 0.007998 0.001547 9.97474 1.18942 7.83819 0.008881 -0.004904 0.003857 9.97474 14.86618 7.83819 0.008881 0.004904 0.003857 0.03519 9.21722 7.83819 0.008881 -0.004904 0.003857 0.03519 6.83838 7.83819 0.008881 0.004904 0.003857 9.63423 1.29980 4.84563 -0.004652 -0.004205 0.003724 9.63423 14.75580 4.84563 -0.004652 0.004205 0.003724 19.57378 9.32760 4.84563 -0.004652 -0.004205 0.003724 19.57378 6.72800 4.84563 -0.004652 0.004205 0.003724 5.98611 1.94618 5.90915 -0.004431 0.009035 -0.001982 5.98611 14.10942 5.90915 -0.004431 -0.009035 -0.001982 15.92566 9.97398 5.90915 -0.004431 0.009035 -0.001982 15.92566 6.08162 5.90915 -0.004431 -0.009035 -0.001982 13.94524 1.77180 8.39583 -0.007429 0.016331 -0.011741 13.94524 14.28380 8.39583 -0.007429 -0.016331 -0.011741 4.00569 9.79960 8.39583 -0.007429 0.016331 -0.011741 4.00569 6.25600 8.39583 -0.007429 -0.016331 -0.011741 6.90163 3.27309 5.93383 -0.009960 0.002302 -0.006811 6.90163 12.78251 5.93383 -0.009960 -0.002302 -0.006811 16.84118 11.30089 5.93383 -0.009960 0.002302 -0.006811 16.84118 4.75471 5.93383 -0.009960 -0.002302 -0.006811 12.91088 2.85646 8.84180 0.009582 -0.010074 -0.020456 12.91088 13.19914 8.84180 0.009582 0.010074 -0.020456 2.97133 10.88426 8.84180 0.009582 -0.010074 -0.020456 2.97133 5.17134 8.84180 0.009582 0.010074 -0.020456 16.48477 -0.00000 10.05717 -0.007787 -0.000000 -0.003214 6.54522 8.02780 10.05717 -0.007787 -0.000000 -0.003214 17.44494 -0.00000 11.35463 0.003582 -0.000000 0.017864 7.50539 8.02780 11.35463 0.003582 -0.000000 0.017864 19.74481 -0.00000 6.92559 -0.028243 -0.000000 -0.007939 9.80526 8.02780 6.92559 -0.028243 -0.000000 -0.007939 10.77596 -0.00000 11.65735 -0.002871 -0.000000 0.017261 0.83641 8.02780 11.65735 -0.002871 -0.000000 0.017261 14.70544 3.94763 7.16295 0.007785 0.001398 0.011773 14.70544 12.10797 7.16295 0.007785 -0.001398 0.011773 4.76589 11.97543 7.16295 0.007785 0.001398 0.011773 4.76589 4.08017 7.16295 0.007785 -0.001398 0.011773 9.98622 3.33708 6.45495 -0.017506 0.001192 0.002411 9.98622 12.71852 6.45495 -0.017506 -0.001192 0.002411 0.04667 11.36488 6.45495 -0.017506 0.001192 0.002411 0.04667 4.69072 6.45495 -0.017506 -0.001192 0.002411 10.82385 4.50387 10.96667 -0.003120 -0.006827 0.000255 10.82385 11.55173 10.96667 -0.003120 0.006827 0.000255 0.88430 12.53167 10.96667 -0.003120 -0.006827 0.000255 0.88430 3.52393 10.96667 -0.003120 0.006827 0.000255 ----------------------------------------------------------------------------------- total drift: 0.052050 0.000000 0.058888 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0293533016 eV energy without entropy= -1361.0293533016 energy(sigma->0) = -1361.02935330 d Force = 0.5451271E-03[ 0.393E-03, 0.697E-03] d Energy = 0.5386584E-03 0.647E-05 d Force =-0.9902833E+01[-0.990E+01,-0.990E+01] d Ewald =-0.9902834E+01 0.103E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3350649E-02 (-0.8137952E-01) number of electron 1120.0000032 magnetization augmentation part 69.8513574 magnetization free energy = -0.134286240510E+04 energy without entropy= -0.134286240510E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1818057E-02 (-0.2039492E-02) number of electron 1120.0000032 magnetization augmentation part 69.8544750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9229 0.9229 free energy = -0.134286422316E+04 energy without entropy= -0.134286422316E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1037612E-03 (-0.4842819E-04) number of electron 1120.0000032 magnetization augmentation part 69.8528224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5092 1.0025 2.0158 free energy = -0.134286411940E+04 energy without entropy= -0.134286411940E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1558670E-04 (-0.4365992E-04) number of electron 1120.0000032 magnetization augmentation part 69.8512203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3100 2.1470 0.8915 0.8915 free energy = -0.134286410381E+04 energy without entropy= -0.134286410381E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2170433E-05 (-0.7730571E-05) number of electron 1120.0000032 magnetization augmentation part 69.8512203 magnetization free energy = -0.134286410164E+04 energy without entropy= -0.134286410164E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5327 2 -38.5327 3 -39.5918 4 -39.5918 5 -39.1941 6 -39.1941 7 -39.5622 8 -39.5622 9 -38.2954 10 -38.2954 11 -38.2954 12 -38.2954 13 -39.8107 14 -39.8107 15 -39.8107 16 -39.8107 17 -98.0271 18 -98.0271 19 -98.0271 20 -98.0271 21 -98.9752 22 -98.9752 23 -98.9752 24 -98.9752 25 -98.9500 26 -98.9500 27 -98.9500 28 -98.9500 29 -97.7910 30 -97.7910 31 -97.7910 32 -97.7910 33 -95.3670 34 -95.3670 35 -95.3670 36 -95.3670 37 -96.5892 38 -96.5892 39 -97.2585 40 -97.2585 41 -97.9499 42 -97.9499 43 -98.0004 44 -98.0004 45 -96.5898 46 -96.5898 47 -96.5898 48 -96.5898 49 -77.2576 50 -77.2576 51 -77.2576 52 -77.2576 53 -77.5562 54 -77.5562 55 -77.5562 56 -77.5562 57 -77.3913 58 -77.3913 59 -77.3913 60 -77.3913 61 -77.7736 62 -77.7736 63 -77.7736 64 -77.7736 65 -79.2737 66 -79.2737 67 -77.6668 68 -77.6668 69 -77.6668 70 -77.6668 71 -78.9790 72 -78.9790 73 -78.9790 74 -78.9790 75 -78.4340 76 -78.4340 77 -78.4340 78 -78.4340 79 -78.2071 80 -78.2071 81 -78.2071 82 -78.2071 83 -78.4392 84 -78.4392 85 -78.4392 86 -78.4392 87 -78.5939 88 -78.5939 89 -78.5939 90 -78.5939 91 -78.5621 92 -78.5621 93 -78.5621 94 -78.5621 95 -77.6268 96 -77.6268 97 -77.6268 98 -77.6268 99 -77.5499 100 -77.5499 101 -77.5499 102 -77.5499 103 -78.7121 104 -78.7121 105 -78.7121 106 -78.7121 107 -78.7140 108 -78.7140 109 -78.7140 110 -78.7140 111 -77.2424 112 -77.2424 113 -77.2424 114 -77.2424 115 -80.1984 116 -80.1984 117 -79.2020 118 -79.2020 119 -78.1999 120 -78.1999 121 -78.8069 122 -78.8069 123 -78.6333 124 -78.6333 125 -78.6333 126 -78.6333 127 -79.4132 128 -79.4132 129 -79.4132 130 -79.4132 131 -79.7941 132 -79.7941 133 -79.7941 134 -79.7941 135 -78.3996 136 -78.3996 137 -78.3996 138 -78.3996 139 -78.5750 140 -78.5750 141 -78.5750 142 -78.5750 143 -79.6044 144 -79.6044 145 -79.6044 146 -79.6044 147 -79.2915 148 -79.2915 149 -79.2915 150 -79.2915 151 -78.4098 152 -78.4098 153 -78.4098 154 -78.4098 155 -78.2197 156 -78.2197 157 -42.7982 158 -42.7982 159 -43.3029 160 -43.3029 161 -44.2144 162 -44.2144 163 -42.9130 164 -42.9130 165 -43.0938 166 -43.0938 167 -42.6607 168 -42.6607 169 -41.2431 170 -41.2431 171 -41.7795 172 -41.7795 173 -42.1679 174 -42.1679 175 -43.0217 176 -43.0217 177 -41.8527 178 -41.8527 179 -41.8527 180 -41.8527 181 -42.7426 182 -42.7426 183 -42.7426 184 -42.7426 185 -41.8241 186 -41.8241 187 -41.8241 188 -41.8241 189 -43.0905 190 -43.0905 191 -43.0905 192 -43.0905 193 -43.1074 194 -43.1074 195 -43.1074 196 -43.1074 197 -40.6417 198 -40.6417 199 -40.6417 200 -40.6417 201 -43.9108 202 -43.9108 203 -43.9108 204 -43.9108 205 -42.5183 206 -42.5183 207 -42.5183 208 -42.5183 209 -41.3714 210 -41.3714 211 -41.3714 212 -41.3714 213 -43.1707 214 -43.1707 215 -43.1707 216 -43.1707 217 -42.0436 218 -42.0436 219 -42.0436 220 -42.0436 221 -42.9158 222 -42.9158 223 -42.9158 224 -42.9158 225 -42.7839 226 -42.7839 227 -42.7839 228 -42.7839 229 -41.9347 230 -41.9347 231 -41.9347 232 -41.9347 233 -42.6742 234 -42.6742 235 -42.6742 236 -42.6742 237 -41.2775 238 -41.2775 239 -41.2775 240 -41.2775 241 -41.9541 242 -41.9541 243 -41.5831 244 -41.5831 245 -42.6635 246 -42.6635 247 -42.4690 248 -42.4690 249 -42.9012 250 -42.9012 251 -42.9012 252 -42.9012 253 -43.4812 254 -43.4812 255 -43.4812 256 -43.4812 257 -42.9288 258 -42.9288 259 -42.9288 260 -42.9288 E-fermi : -2.2677 XC(G=0): -3.6654 alpha+bet : -2.8951 Fermi energy: -2.2676934047 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5255 2.00000 2 -32.5255 2.00000 3 -32.5248 2.00000 4 -32.5248 2.00000 5 -32.3133 2.00000 6 -32.3133 2.00000 7 -32.2542 2.00000 8 -32.2542 2.00000 9 -31.9176 2.00000 10 -31.9176 2.00000 11 -31.2368 2.00000 12 -31.2368 2.00000 13 -31.0287 2.00000 14 -31.0287 2.00000 15 -31.0286 2.00000 16 -31.0286 2.00000 17 -27.4742 2.00000 18 -27.4722 2.00000 19 -27.4651 2.00000 20 -27.4631 2.00000 21 -27.4193 2.00000 22 -27.4172 2.00000 23 -27.4121 2.00000 24 -27.4100 2.00000 25 -26.4035 2.00000 26 -26.4034 2.00000 27 -26.3777 2.00000 28 -26.3775 2.00000 29 -26.1968 2.00000 30 -26.1966 2.00000 31 -26.1852 2.00000 32 -26.1851 2.00000 33 -24.8775 2.00000 34 -24.8775 2.00000 35 -24.5026 2.00000 36 -24.5025 2.00000 37 -24.5018 2.00000 38 -24.5017 2.00000 39 -24.2324 2.00000 40 -24.2323 2.00000 41 -24.1622 2.00000 42 -24.1620 2.00000 43 -24.0320 2.00000 44 -24.0312 2.00000 45 -24.0282 2.00000 46 -24.0279 2.00000 47 -23.9308 2.00000 48 -23.9301 2.00000 49 -23.9267 2.00000 50 -23.9267 2.00000 51 -23.9254 2.00000 52 -23.9254 2.00000 53 -23.8885 2.00000 54 -23.8881 2.00000 55 -23.5299 2.00000 56 -23.5271 2.00000 57 -23.4786 2.00000 58 -23.4756 2.00000 59 -23.4389 2.00000 60 -23.4384 2.00000 61 -23.3301 2.00000 62 -23.3258 2.00000 63 -23.3162 2.00000 64 -23.3132 2.00000 65 -23.3007 2.00000 66 -23.2898 2.00000 67 -23.2796 2.00000 68 -23.2707 2.00000 69 -23.2598 2.00000 70 -23.2366 2.00000 71 -23.2317 2.00000 72 -23.1993 2.00000 73 -23.1909 2.00000 74 -23.1834 2.00000 75 -23.1780 2.00000 76 -23.1770 2.00000 77 -23.1286 2.00000 78 -23.1249 2.00000 79 -23.1228 2.00000 80 -23.1180 2.00000 81 -23.0775 2.00000 82 -23.0769 2.00000 83 -23.0751 2.00000 84 -23.0728 2.00000 85 -23.0421 2.00000 86 -23.0390 2.00000 87 -23.0339 2.00000 88 -23.0285 2.00000 89 -23.0278 2.00000 90 -23.0242 2.00000 91 -22.9081 2.00000 92 -22.9080 2.00000 93 -22.8967 2.00000 94 -22.8966 2.00000 95 -22.8709 2.00000 96 -22.8708 2.00000 97 -22.8701 2.00000 98 -22.8699 2.00000 99 -22.6111 2.00000 100 -22.6111 2.00000 101 -22.3368 2.00000 102 -22.3364 2.00000 103 -22.2630 2.00000 104 -22.2625 2.00000 105 -22.2475 2.00000 106 -22.2469 2.00000 107 -22.2155 2.00000 108 -22.2141 2.00000 109 -22.1884 2.00000 110 -22.1874 2.00000 111 -22.1636 2.00000 112 -22.1618 2.00000 113 -22.0424 2.00000 114 -22.0411 2.00000 115 -22.0277 2.00000 116 -22.0257 2.00000 117 -22.0240 2.00000 118 -22.0237 2.00000 119 -21.9616 2.00000 120 -21.9606 2.00000 121 -21.7012 2.00000 122 -21.7011 2.00000 123 -21.6999 2.00000 124 -21.6999 2.00000 125 -17.5832 2.00000 126 -17.5830 2.00000 127 -17.5340 2.00000 128 -17.5339 2.00000 129 -16.8933 2.00000 130 -16.8933 2.00000 131 -16.3926 2.00000 132 -16.3926 2.00000 133 -16.2701 2.00000 134 -16.2699 2.00000 135 -16.1407 2.00000 136 -16.1406 2.00000 137 -16.0957 2.00000 138 -16.0957 2.00000 139 -16.0923 2.00000 140 -16.0923 2.00000 141 -16.0331 2.00000 142 -16.0331 2.00000 143 -16.0152 2.00000 144 -16.0152 2.00000 145 -15.9586 2.00000 146 -15.9586 2.00000 147 -15.8402 2.00000 148 -15.8402 2.00000 149 -15.8307 2.00000 150 -15.8307 2.00000 151 -15.8163 2.00000 152 -15.8162 2.00000 153 -15.7902 2.00000 154 -15.7902 2.00000 155 -15.6940 2.00000 156 -15.6939 2.00000 157 -15.6363 2.00000 158 -15.6362 2.00000 159 -15.6344 2.00000 160 -15.6343 2.00000 161 -15.4837 2.00000 162 -15.4837 2.00000 163 -15.3707 2.00000 164 -15.3707 2.00000 165 -15.3355 2.00000 166 -15.3354 2.00000 167 -15.2079 2.00000 168 -15.2073 2.00000 169 -15.0984 2.00000 170 -15.0982 2.00000 171 -14.8310 2.00000 172 -14.8310 2.00000 173 -14.6778 2.00000 174 -14.6775 2.00000 175 -14.6305 2.00000 176 -14.6305 2.00000 177 -14.6215 2.00000 178 -14.6214 2.00000 179 -14.6127 2.00000 180 -14.6126 2.00000 181 -14.5434 2.00000 182 -14.5427 2.00000 183 -14.5386 2.00000 184 -14.5383 2.00000 185 -14.3595 2.00000 186 -14.3589 2.00000 187 -14.3448 2.00000 188 -14.3444 2.00000 189 -13.4265 2.00000 190 -13.4175 2.00000 191 -13.1974 2.00000 192 -13.1846 2.00000 193 -13.1788 2.00000 194 -13.1578 2.00000 195 -12.9491 2.00000 196 -12.9162 2.00000 197 -12.5683 2.00000 198 -12.5612 2.00000 199 -12.4370 2.00000 200 -12.4366 2.00000 201 -12.4134 2.00000 202 -12.4090 2.00000 203 -12.4070 2.00000 204 -12.4058 2.00000 205 -12.3682 2.00000 206 -12.3651 2.00000 207 -12.1522 2.00000 208 -12.1514 2.00000 209 -12.1447 2.00000 210 -12.1383 2.00000 211 -12.1232 2.00000 212 -12.1197 2.00000 213 -12.0839 2.00000 214 -12.0774 2.00000 215 -11.9871 2.00000 216 -11.9863 2.00000 217 -11.9472 2.00000 218 -11.9395 2.00000 219 -11.9250 2.00000 220 -11.9233 2.00000 221 -11.9053 2.00000 222 -11.9033 2.00000 223 -11.8206 2.00000 224 -11.8177 2.00000 225 -11.6263 2.00000 226 -11.6257 2.00000 227 -11.3961 2.00000 228 -11.3923 2.00000 229 -11.3578 2.00000 230 -11.3571 2.00000 231 -11.2993 2.00000 232 -11.2988 2.00000 233 -11.2940 2.00000 234 -11.2862 2.00000 235 -11.1085 2.00000 236 -11.1057 2.00000 237 -11.0895 2.00000 238 -11.0733 2.00000 239 -11.0522 2.00000 240 -11.0519 2.00000 241 -11.0362 2.00000 242 -11.0302 2.00000 243 -10.9778 2.00000 244 -10.9672 2.00000 245 -10.8838 2.00000 246 -10.8810 2.00000 247 -10.7995 2.00000 248 -10.7951 2.00000 249 -10.7860 2.00000 250 -10.7557 2.00000 251 -10.7514 2.00000 252 -10.7251 2.00000 253 -10.6750 2.00000 254 -10.6594 2.00000 255 -10.6356 2.00000 256 -10.6052 2.00000 257 -10.6003 2.00000 258 -10.5842 2.00000 259 -10.5657 2.00000 260 -10.5389 2.00000 261 -10.3891 2.00000 262 -10.3593 2.00000 263 -10.3583 2.00000 264 -10.3574 2.00000 265 -10.3287 2.00000 266 -10.3171 2.00000 267 -10.2375 2.00000 268 -10.2187 2.00000 269 -10.0924 2.00000 270 -10.0840 2.00000 271 -10.0002 2.00000 272 -9.9980 2.00000 273 -9.9487 2.00000 274 -9.9484 2.00000 275 -9.9246 2.00000 276 -9.9204 2.00000 277 -9.7295 2.00000 278 -9.7147 2.00000 279 -9.6872 2.00000 280 -9.6867 2.00000 281 -9.5907 2.00000 282 -9.5798 2.00000 283 -9.4683 2.00000 284 -9.4650 2.00000 285 -9.4139 2.00000 286 -9.4065 2.00000 287 -9.4053 2.00000 288 -9.4026 2.00000 289 -9.3801 2.00000 290 -9.3763 2.00000 291 -9.3392 2.00000 292 -9.3285 2.00000 293 -9.3126 2.00000 294 -9.3043 2.00000 295 -9.2562 2.00000 296 -9.2543 2.00000 297 -9.1619 2.00000 298 -9.1547 2.00000 299 -9.1189 2.00000 300 -9.1162 2.00000 301 -9.0201 2.00000 302 -9.0046 2.00000 303 -8.9843 2.00000 304 -8.9783 2.00000 305 -8.9301 2.00000 306 -8.9300 2.00000 307 -8.7534 2.00000 308 -8.7460 2.00000 309 -8.7415 2.00000 310 -8.7364 2.00000 311 -8.6984 2.00000 312 -8.6762 2.00000 313 -8.5931 2.00000 314 -8.5876 2.00000 315 -8.5816 2.00000 316 -8.5746 2.00000 317 -8.5654 2.00000 318 -8.5498 2.00000 319 -8.5041 2.00000 320 -8.5022 2.00000 321 -8.4807 2.00000 322 -8.4654 2.00000 323 -8.4224 2.00000 324 -8.4059 2.00000 325 -8.3376 2.00000 326 -8.3232 2.00000 327 -8.3031 2.00000 328 -8.2820 2.00000 329 -8.1517 2.00000 330 -8.1494 2.00000 331 -8.0999 2.00000 332 -8.0883 2.00000 333 -8.0799 2.00000 334 -8.0476 2.00000 335 -8.0464 2.00000 336 -8.0406 2.00000 337 -8.0193 2.00000 338 -7.9520 2.00000 339 -7.9442 2.00000 340 -7.9042 2.00000 341 -7.7880 2.00000 342 -7.7872 2.00000 343 -7.6587 2.00000 344 -7.6162 2.00000 345 -7.6024 2.00000 346 -7.5694 2.00000 347 -7.4833 2.00000 348 -7.4732 2.00000 349 -7.4629 2.00000 350 -7.4341 2.00000 351 -7.3809 2.00000 352 -7.3787 2.00000 353 -7.3322 2.00000 354 -7.3306 2.00000 355 -7.2897 2.00000 356 -7.2570 2.00000 357 -7.2009 2.00000 358 -7.1762 2.00000 359 -7.1070 2.00000 360 -7.0955 2.00000 361 -7.0798 2.00000 362 -7.0691 2.00000 363 -7.0690 2.00000 364 -7.0648 2.00000 365 -7.0498 2.00000 366 -7.0358 2.00000 367 -7.0122 2.00000 368 -6.9977 2.00000 369 -6.9527 2.00000 370 -6.9349 2.00000 371 -6.9106 2.00000 372 -6.9023 2.00000 373 -6.9008 2.00000 374 -6.8775 2.00000 375 -6.8540 2.00000 376 -6.8513 2.00000 377 -6.8342 2.00000 378 -6.8314 2.00000 379 -6.8086 2.00000 380 -6.8051 2.00000 381 -6.7691 2.00000 382 -6.7632 2.00000 383 -6.7479 2.00000 384 -6.7203 2.00000 385 -6.6907 2.00000 386 -6.6840 2.00000 387 -6.6792 2.00000 388 -6.6761 2.00000 389 -6.6741 2.00000 390 -6.6565 2.00000 391 -6.6417 2.00000 392 -6.6416 2.00000 393 -6.6395 2.00000 394 -6.6281 2.00000 395 -6.6274 2.00000 396 -6.6205 2.00000 397 -6.6039 2.00000 398 -6.5730 2.00000 399 -6.4710 2.00000 400 -6.4692 2.00000 401 -6.4530 2.00000 402 -6.4419 2.00000 403 -6.4222 2.00000 404 -6.3965 2.00000 405 -6.3896 2.00000 406 -6.3803 2.00000 407 -6.3742 2.00000 408 -6.3729 2.00000 409 -6.3530 2.00000 410 -6.3384 2.00000 411 -6.2458 2.00000 412 -6.2062 2.00000 413 -6.1971 2.00000 414 -6.1838 2.00000 415 -6.1724 2.00000 416 -6.1634 2.00000 417 -6.1472 2.00000 418 -6.1297 2.00000 419 -6.0833 2.00000 420 -6.0501 2.00000 421 -6.0137 2.00000 422 -6.0022 2.00000 423 -5.9565 2.00000 424 -5.9245 2.00000 425 -5.9084 2.00000 426 -5.9068 2.00000 427 -5.8971 2.00000 428 -5.8744 2.00000 429 -5.8358 2.00000 430 -5.8349 2.00000 431 -5.8273 2.00000 432 -5.8066 2.00000 433 -5.7978 2.00000 434 -5.7912 2.00000 435 -5.7896 2.00000 436 -5.7675 2.00000 437 -5.7629 2.00000 438 -5.7549 2.00000 439 -5.7505 2.00000 440 -5.7498 2.00000 441 -5.7041 2.00000 442 -5.7012 2.00000 443 -5.6951 2.00000 444 -5.6939 2.00000 445 -5.6682 2.00000 446 -5.6597 2.00000 447 -5.6489 2.00000 448 -5.6434 2.00000 449 -5.6106 2.00000 450 -5.6022 2.00000 451 -5.6006 2.00000 452 -5.5932 2.00000 453 -5.5900 2.00000 454 -5.5891 2.00000 455 -5.5781 2.00000 456 -5.5733 2.00000 457 -5.5712 2.00000 458 -5.5672 2.00000 459 -5.5586 2.00000 460 -5.5562 2.00000 461 -5.5416 2.00000 462 -5.5087 2.00000 463 -5.5071 2.00000 464 -5.4887 2.00000 465 -5.4875 2.00000 466 -5.4854 2.00000 467 -5.4843 2.00000 468 -5.4581 2.00000 469 -5.4567 2.00000 470 -5.4429 2.00000 471 -5.4034 2.00000 472 -5.4008 2.00000 473 -5.3771 2.00000 474 -5.3646 2.00000 475 -5.3198 2.00000 476 -5.2837 2.00000 477 -5.2428 2.00000 478 -5.2142 2.00000 479 -5.1871 2.00000 480 -5.1607 2.00000 481 -5.1519 2.00000 482 -5.1396 2.00000 483 -5.1277 2.00000 484 -5.1122 2.00000 485 -5.0963 2.00000 486 -5.0893 2.00000 487 -5.0524 2.00000 488 -5.0444 2.00000 489 -5.0255 2.00000 490 -5.0202 2.00000 491 -4.9497 2.00000 492 -4.9492 2.00000 493 -4.9472 2.00000 494 -4.9458 2.00000 495 -4.9131 2.00000 496 -4.9022 2.00000 497 -4.8868 2.00000 498 -4.8867 2.00000 499 -4.8595 2.00000 500 -4.8474 2.00000 501 -4.8265 2.00000 502 -4.8193 2.00000 503 -4.8180 2.00000 504 -4.8086 2.00000 505 -4.7774 2.00000 506 -4.7708 2.00000 507 -4.6954 2.00000 508 -4.6635 2.00000 509 -4.6236 2.00000 510 -4.6045 2.00000 511 -4.5596 2.00000 512 -4.5555 2.00000 513 -4.4368 2.00000 514 -4.4365 2.00000 515 -4.4266 2.00000 516 -4.4262 2.00000 517 -4.3335 2.00000 518 -4.3155 2.00000 519 -4.2957 2.00000 520 -4.2935 2.00000 521 -4.2913 2.00000 522 -4.2785 2.00000 523 -4.2513 2.00000 524 -4.2359 2.00000 525 -4.2087 2.00000 526 -4.1967 2.00000 527 -4.1458 2.00000 528 -4.1416 2.00000 529 -4.0817 2.00000 530 -4.0788 2.00000 531 -4.0607 2.00000 532 -4.0495 2.00000 533 -3.9701 2.00000 534 -3.9665 2.00000 535 -3.9472 2.00000 536 -3.9329 2.00000 537 -3.9267 2.00000 538 -3.9240 2.00000 539 -3.9122 2.00000 540 -3.9029 2.00000 541 -3.8254 2.00000 542 -3.8164 2.00000 543 -3.7316 2.00000 544 -3.7255 2.00000 545 -3.7243 2.00000 546 -3.7209 2.00000 547 -3.5599 2.00000 548 -3.5577 2.00000 549 -3.4810 2.00000 550 -3.4806 2.00000 551 -3.3765 2.00000 552 -3.3763 2.00000 553 -3.3061 2.00000 554 -3.3037 2.00000 555 -3.1972 2.00000 556 -3.1965 2.00000 557 -3.0276 2.00000 558 -3.0269 2.00000 559 -2.5585 2.00000 560 -2.5583 2.00000 561 -0.1542 0.00000 562 0.0924 0.00000 563 0.3734 0.00000 564 0.5078 0.00000 565 0.5923 0.00000 566 0.6055 0.00000 567 0.8006 0.00000 568 1.0174 0.00000 569 1.2729 0.00000 570 1.3860 0.00000 571 1.3981 0.00000 572 1.4752 0.00000 573 1.5304 0.00000 574 1.6252 0.00000 575 1.6480 0.00000 576 1.7364 0.00000 577 1.8000 0.00000 578 1.8613 0.00000 579 1.8817 0.00000 580 1.9072 0.00000 581 2.0177 0.00000 582 2.0449 0.00000 583 2.0704 0.00000 584 2.1129 0.00000 585 2.1175 0.00000 586 2.1972 0.00000 587 2.2749 0.00000 588 2.2855 0.00000 589 2.2937 0.00000 590 2.3466 0.00000 591 2.3529 0.00000 592 2.3775 0.00000 593 2.4424 0.00000 594 2.4803 0.00000 595 2.5049 0.00000 596 2.5144 0.00000 597 2.5733 0.00000 598 2.5742 0.00000 599 2.5940 0.00000 600 2.6538 0.00000 601 2.7225 0.00000 602 2.7577 0.00000 603 2.8272 0.00000 604 2.8344 0.00000 605 2.8613 0.00000 606 2.8628 0.00000 607 2.9472 0.00000 608 2.9498 0.00000 609 2.9543 0.00000 610 2.9566 0.00000 611 2.9913 0.00000 612 3.0515 0.00000 613 3.0670 0.00000 614 3.0747 0.00000 615 3.0860 0.00000 616 3.0993 0.00000 617 3.1106 0.00000 618 3.1168 0.00000 619 3.1798 0.00000 620 3.1804 0.00000 621 3.1887 0.00000 622 3.2089 0.00000 623 3.2574 0.00000 624 3.2611 0.00000 625 3.2917 0.00000 626 3.2998 0.00000 627 3.3184 0.00000 628 3.3200 0.00000 629 3.3424 0.00000 630 3.3439 0.00000 631 3.3495 0.00000 632 3.3999 0.00000 633 3.4092 0.00000 634 3.4374 0.00000 635 3.4394 0.00000 636 3.4502 0.00000 637 3.4512 0.00000 638 3.4597 0.00000 639 3.4787 0.00000 640 3.5012 0.00000 641 3.5619 0.00000 642 3.5809 0.00000 643 3.5867 0.00000 644 3.6055 0.00000 645 3.6059 0.00000 646 3.6376 0.00000 647 3.6570 0.00000 648 3.6790 0.00000 649 3.6811 0.00000 650 3.6912 0.00000 651 3.7089 0.00000 652 3.7233 0.00000 653 3.7433 0.00000 654 3.7462 0.00000 655 3.7644 0.00000 656 3.7729 0.00000 657 3.7798 0.00000 658 3.7903 0.00000 659 3.7993 0.00000 660 3.8377 0.00000 661 3.8518 0.00000 662 3.8559 0.00000 663 3.8570 0.00000 664 3.8859 0.00000 665 3.9024 0.00000 666 3.9172 0.00000 667 3.9286 0.00000 668 3.9316 0.00000 669 3.9513 0.00000 670 3.9548 0.00000 671 4.0012 0.00000 672 4.0102 0.00000 673 4.0177 0.00000 674 4.0235 0.00000 675 4.0360 0.00000 676 4.0481 0.00000 677 4.0714 0.00000 678 4.0863 0.00000 679 4.0954 0.00000 680 4.0999 0.00000 681 4.1427 0.00000 682 4.1548 0.00000 683 4.1634 0.00000 684 4.1743 0.00000 685 4.1744 0.00000 686 4.1825 0.00000 687 4.2031 0.00000 688 4.2091 0.00000 689 4.2211 0.00000 690 4.2213 0.00000 691 4.2442 0.00000 692 4.2575 0.00000 693 4.2598 0.00000 694 4.2614 0.00000 695 4.2878 0.00000 696 4.3005 0.00000 697 4.3115 0.00000 698 4.3250 0.00000 699 4.3416 0.00000 700 4.3508 0.00000 701 4.3631 0.00000 702 4.3735 0.00000 703 4.3896 0.00000 704 4.3986 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.603 -0.551 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.551 -1.696 -0.000 -0.001 0.001 -0.000 -0.001 0.001 -0.000 -0.000 -17.581 -0.000 -0.000 -17.306 -0.000 -0.000 -0.000 -0.001 -0.000 -17.598 0.009 -0.000 -17.321 0.009 0.000 0.001 -0.000 0.009 -17.577 -0.000 0.009 -17.302 -0.000 -0.000 -17.306 -0.000 -0.000 -17.027 -0.000 -0.000 -0.000 -0.001 -0.000 -17.321 0.009 -0.000 -17.042 0.008 0.000 0.001 -0.000 0.009 -17.302 -0.000 0.008 -17.023 -0.000 -0.000 0.001 0.000 -0.000 0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.008 -0.002 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.007 0.002 0.000 0.000 -0.000 0.000 0.000 -0.000 0.002 0.000 0.000 0.000 0.001 0.000 0.000 0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.019 0.007 0.000 0.019 -0.007 0.000 -0.000 0.006 -0.005 -0.001 -0.007 0.183 0.000 0.111 -0.105 -0.000 -0.096 0.098 0.000 0.000 -0.016 0.008 0.008 0.000 0.000 3.141 0.000 0.000 -1.106 -0.000 0.000 -0.019 0.023 -0.000 0.000 0.000 -0.019 0.111 0.000 2.188 0.433 -0.000 -0.326 -0.338 0.000 0.000 0.019 -0.001 -0.008 0.007 -0.105 0.000 0.433 3.668 0.000 -0.338 -1.579 0.000 0.000 0.013 0.011 -0.007 0.000 0.000 -1.106 -0.000 0.000 1.082 0.000 0.000 0.017 -0.019 0.000 0.000 0.000 0.019 -0.096 -0.000 -0.326 -0.338 0.000 0.469 0.247 0.000 0.000 -0.016 0.001 0.007 -0.007 0.098 0.000 -0.338 -1.579 0.000 0.247 1.503 -0.000 0.000 -0.012 -0.009 0.006 0.000 0.000 -0.019 0.000 0.000 0.017 0.000 -0.000 0.009 0.002 0.000 -0.000 0.000 -0.000 0.000 0.023 0.000 0.000 -0.019 0.000 0.000 0.002 0.002 -0.000 0.000 0.000 0.006 -0.016 -0.000 0.019 0.013 0.000 -0.016 -0.012 0.000 -0.000 0.004 -0.001 -0.001 -0.005 0.008 0.000 -0.001 0.011 0.000 0.001 -0.009 0.000 0.000 -0.001 0.002 0.001 -0.001 0.008 0.000 -0.008 -0.007 0.000 0.007 0.006 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2129628 Edisp (eV): -18.16542 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 848.63649 848.63649 848.63649 Ewald 282317.36619277686.80297************ -0.00000 0.00000 -759.75444 Hartree299073.67487296753.83215************ -0.00000 -0.00000 -434.24754 E(xc) -5006.22189 -5020.68385 -5019.22439 0.00000 -0.00000 -2.97602 Local ************************567526.62120 -0.00000 0.00000 1120.04585 n-local -1342.23844 -1356.34883 -1384.09620 0.00000 -0.00000 -3.74320 augment 298.62632 336.33926 323.69716 -0.00000 0.00000 3.74686 Kinetic 20091.54693 20733.62845 20601.35297 -0.00001 -0.00001 78.02578 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.20473 -21.76971 -16.83168 -0.00000 0.00000 -0.33104 ------------------------------------------------------------------------------------- Total -13.50862 7.32256 -6.83806 0.00000 0.00000 0.76626 in kB -2.65924 1.44148 -1.34611 0.00000 0.00000 0.15084 external pressure = -0.85 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.83682 8.02780 11.65677 -0.006003 -0.000000 0.023957 14.70480 3.94704 7.16233 0.011540 0.003030 0.015278 14.70480 12.10856 7.16233 0.011540 -0.003030 0.015278 4.76525 11.97484 7.16233 0.011540 0.003030 0.015278 4.76525 4.08076 7.16233 0.011540 -0.003030 0.015278 9.98592 3.33685 6.45494 -0.020854 0.004457 0.004396 9.98592 12.71875 6.45494 -0.020854 -0.004457 0.004396 0.04637 11.36465 6.45494 -0.020854 0.004457 0.004396 0.04637 4.69095 6.45494 -0.020854 -0.004457 0.004396 10.82372 4.50307 10.96527 -0.008609 -0.000245 0.000090 10.82372 11.55253 10.96527 -0.008609 0.000245 0.000090 0.88417 12.53087 10.96527 -0.008609 -0.000245 0.000090 0.88417 3.52473 10.96527 -0.008609 0.000245 0.000090 ----------------------------------------------------------------------------------- total drift: 0.029323 0.000000 0.061378 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0295171827 eV energy without entropy= -1361.0295171827 energy(sigma->0) = -1361.02951718 d Force = 0.1812318E-03[-0.424E-03, 0.787E-03] d Energy = 0.1638811E-03 0.174E-04 d Force =-0.1980064E+02[-0.198E+02,-0.198E+02] d Ewald =-0.1980064E+02-0.408E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1007433E-02 (-0.3502040E-01) number of electron 1120.0000034 magnetization augmentation part 69.8504754 magnetization free energy = -0.134286309638E+04 energy without entropy= -0.134286309638E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7802184E-03 (-0.8716266E-03) number of electron 1120.0000034 magnetization augmentation part 69.8522151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9687 0.9687 free energy = -0.134286387659E+04 energy without entropy= -0.134286387659E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4273123E-04 (-0.1822712E-04) number of electron 1120.0000034 magnetization augmentation part 69.8513844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 1.0434 1.9155 free energy = -0.134286383386E+04 energy without entropy= -0.134286383386E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2619548E-05 (-0.1384906E-04) number of electron 1120.0000034 magnetization augmentation part 69.8506247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 2.0796 0.9780 0.9780 free energy = -0.134286383124E+04 energy without entropy= -0.134286383124E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1472712E-05 (-0.1985090E-05) number of electron 1120.0000034 magnetization augmentation part 69.8506247 magnetization free energy = -0.134286383272E+04 energy without entropy= -0.134286383272E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5328 2 -38.5328 3 -39.5922 4 -39.5922 5 -39.1931 6 -39.1931 7 -39.5611 8 -39.5611 9 -38.2936 10 -38.2936 11 -38.2936 12 -38.2936 13 -39.8119 14 -39.8119 15 -39.8119 16 -39.8119 17 -98.0266 18 -98.0266 19 -98.0266 20 -98.0266 21 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0.000244 0.001506 0.011031 1.23901 12.38489 7.82098 0.000244 -0.001506 0.011031 1.23901 3.67071 7.82098 0.000244 0.001506 0.011031 8.43576 4.98502 8.47515 0.011708 -0.008875 0.000198 8.43576 11.07058 8.47515 0.011708 0.008875 0.000198 18.37531 13.01282 8.47515 0.011708 -0.008875 0.000198 18.37531 3.04278 8.47515 0.011708 0.008875 0.000198 11.27165 4.74102 5.48534 0.000885 -0.008355 -0.020067 11.27165 11.31458 5.48534 0.000885 0.008355 -0.020067 1.33210 12.76882 5.48534 0.000885 -0.008355 -0.020067 1.33210 3.28678 5.48534 0.000885 0.008355 -0.020067 8.26521 6.68153 6.70145 -0.001514 0.010233 0.018967 8.26521 9.37407 6.70145 -0.001514 -0.010233 0.018967 18.20476 14.70933 6.70145 -0.001514 0.010233 0.018967 18.20476 1.34627 6.70145 -0.001514 -0.010233 0.018967 11.32013 6.67440 7.00692 0.003057 0.004595 0.000417 11.32013 9.38120 7.00692 0.003057 -0.004595 0.000417 1.38058 14.70220 7.00692 0.003057 0.004595 0.000417 1.38058 1.35340 7.00692 0.003057 -0.004595 0.000417 9.67913 1.32758 10.61739 -0.005789 0.007324 0.000882 9.67913 14.72802 10.61739 -0.005789 -0.007324 0.000882 19.61868 9.35538 10.61739 -0.005789 0.007324 0.000882 19.61868 6.70022 10.61739 -0.005789 -0.007324 0.000882 12.06948 3.00200 10.22882 0.009951 -0.007973 0.047141 12.06948 13.05360 10.22882 0.009951 0.007973 0.047141 2.12993 11.02980 10.22882 0.009951 -0.007973 0.047141 2.12993 5.02580 10.22882 0.009951 0.007973 0.047141 6.34386 5.38381 7.26667 0.000698 0.006759 -0.022069 6.34386 10.67179 7.26667 0.000698 -0.006759 -0.022069 16.28341 13.41161 7.26667 0.000698 0.006759 -0.022069 16.28341 2.64399 7.26667 0.000698 -0.006759 -0.022069 13.24095 5.30877 6.82521 -0.015223 -0.001403 -0.002593 13.24095 10.74683 6.82521 -0.015223 0.001403 -0.002593 3.30140 13.33657 6.82521 -0.015223 -0.001403 -0.002593 3.30140 2.71903 6.82521 -0.015223 0.001403 -0.002593 14.09788 2.77530 11.63102 -0.032942 0.012386 0.008583 14.09788 13.28030 11.63102 -0.032942 -0.012386 0.008583 4.15833 10.80310 11.63102 -0.032942 0.012386 0.008583 4.15833 5.25250 11.63102 -0.032942 -0.012386 0.008583 8.52407 -0.00000 4.47019 -0.017144 0.000000 0.026914 18.46362 8.02780 4.47019 -0.017144 0.000000 0.026914 11.30315 -0.00000 7.86643 -0.012958 0.000000 0.031168 1.36360 8.02780 7.86643 -0.012958 0.000000 0.031168 19.64405 -0.00000 8.94974 0.036572 0.000000 0.010645 9.70450 8.02780 8.94974 0.036572 -0.000000 0.010645 19.87209 -0.00000 4.83578 0.002586 0.000000 0.000829 9.93254 8.02780 4.83578 0.002586 0.000000 0.000829 5.28685 3.04073 8.85800 0.004663 0.010040 -0.014583 5.28685 13.01487 8.85800 0.004663 -0.010040 -0.014583 15.22640 11.06853 8.85800 0.004663 0.010040 -0.014583 15.22640 4.98707 8.85800 0.004663 -0.010040 -0.014583 14.24852 2.98022 5.20414 -0.004934 0.009184 -0.007367 14.24852 13.07538 5.20414 -0.004934 -0.009184 -0.007367 4.30897 11.00802 5.20414 -0.004934 0.009184 -0.007367 4.30897 5.04758 5.20414 -0.004934 -0.009184 -0.007367 6.74233 5.72265 4.13218 -0.007109 0.019296 0.000841 6.74233 10.33295 4.13218 -0.007109 -0.019296 0.000841 16.68188 13.75045 4.13218 -0.007109 0.019296 0.000841 16.68188 2.30515 4.13218 -0.007109 -0.019296 0.000841 10.00725 6.16087 11.73486 -0.005608 -0.007014 -0.018205 10.00725 9.89473 11.73486 -0.005608 0.007014 -0.018205 0.06770 14.18867 11.73486 -0.005608 -0.007014 -0.018205 0.06770 1.86693 11.73486 -0.005608 0.007014 -0.018205 9.29046 1.84396 7.54739 0.008575 -0.020157 0.014414 9.29046 14.21164 7.54739 0.008575 0.020157 0.014414 19.23001 9.87176 7.54739 0.008575 -0.020157 0.014414 19.23001 6.18384 7.54739 0.008575 0.020157 0.014414 10.32439 2.01145 4.92743 -0.030968 0.003524 -0.013991 10.32439 14.04415 4.92743 -0.030968 -0.003524 -0.013991 0.38484 10.03925 4.92743 -0.030968 0.003524 -0.013991 0.38484 6.01635 4.92743 -0.030968 -0.003524 -0.013991 5.96700 2.93500 5.87008 0.001214 0.011219 -0.002574 5.96700 13.12060 5.87008 0.001214 -0.011219 -0.002574 15.90655 10.96280 5.87008 0.001214 0.011219 -0.002574 15.90655 5.09280 5.87008 0.001214 -0.011219 -0.002574 13.50896 2.59958 8.06649 -0.012863 -0.003881 0.031331 13.50896 13.45602 8.06649 -0.012863 0.003881 0.031331 3.56941 10.62738 8.06649 -0.012863 -0.003881 0.031331 3.56941 5.42822 8.06649 -0.012863 0.003881 0.031331 17.42506 -0.00000 10.36728 0.023473 0.000000 0.000834 7.48551 8.02780 10.36728 0.023473 0.000000 0.000834 8.70132 -0.00000 13.18264 0.003948 0.000000 -0.008158 18.64087 8.02780 13.18264 0.003948 -0.000000 -0.008158 9.83391 -0.00000 14.29330 0.012110 0.000000 0.005583 19.77346 8.02780 14.29330 0.012110 0.000000 0.005583 8.34748 -0.00000 3.51371 -0.002786 0.000000 -0.012514 18.28703 8.02780 3.51371 -0.002786 -0.000000 -0.012514 11.95837 -0.00000 8.59199 -0.002476 0.000000 -0.004519 2.01882 8.02780 8.59199 -0.002476 0.000000 -0.004519 7.61385 -0.00000 4.89247 0.018903 0.000000 -0.004589 17.55340 8.02780 4.89247 0.018903 0.000000 -0.004589 11.84591 -0.00000 7.04127 0.017527 -0.000000 -0.014651 1.90636 8.02780 7.04127 0.017527 0.000000 -0.014651 18.81565 -0.00000 9.51039 -0.006485 0.000000 0.012024 8.87610 8.02780 9.51039 -0.006485 0.000000 0.012024 0.77647 -0.00000 4.21146 -0.000714 0.000000 -0.005867 10.71602 8.02780 4.21146 -0.000714 -0.000000 -0.005867 0.52481 -0.00000 9.55638 -0.017657 -0.000000 -0.018364 10.46436 8.02780 9.55638 -0.017657 0.000000 -0.018364 19.07109 -0.00000 4.29203 0.004388 0.000000 0.004462 9.13154 8.02780 4.29203 0.004388 0.000000 0.004462 4.54898 2.72204 9.45269 -0.011334 -0.000015 0.004083 4.54898 13.33356 9.45269 -0.011334 0.000015 0.004083 14.48853 10.74984 9.45269 -0.011334 -0.000015 0.004083 14.48853 5.30576 9.45269 -0.011334 0.000015 0.004083 15.10506 2.74352 4.75454 0.000253 -0.002969 0.006725 15.10506 13.31208 4.75454 0.000253 0.002969 0.006725 5.16551 10.77132 4.75454 0.000253 -0.002969 0.006725 5.16551 5.28428 4.75454 0.000253 0.002969 0.006725 6.16519 2.66887 9.17105 0.005416 0.005475 -0.007619 6.16519 13.38673 9.17105 0.005416 -0.005475 -0.007619 16.10474 10.69667 9.17105 0.005416 0.005475 -0.007619 16.10474 5.35893 9.17105 0.005416 -0.005475 -0.007619 13.70729 2.16024 5.21355 -0.005031 -0.008207 0.004981 13.70729 13.89536 5.21355 -0.005031 0.008207 0.004981 3.76774 10.18804 5.21355 -0.005031 -0.008207 0.004981 3.76774 5.86756 5.21355 -0.005031 0.008207 0.004981 7.41964 5.24451 4.67460 0.001201 0.002843 0.005924 7.41964 10.81109 4.67460 0.001201 -0.002843 0.005924 17.35919 13.27231 4.67460 0.001201 0.002843 0.005924 17.35919 2.78329 4.67460 0.001201 -0.002843 0.005924 9.12192 6.16788 12.27167 0.003045 -0.009052 -0.005408 9.12192 9.88772 12.27167 0.003045 0.009052 -0.005408 19.06147 14.19568 12.27167 0.003045 -0.009052 -0.005408 19.06147 1.85992 12.27167 0.003045 0.009052 -0.005408 6.97226 5.55527 3.20377 0.000005 0.012771 0.001340 6.97226 10.50033 3.20377 0.000005 -0.012771 0.001340 16.91181 13.58307 3.20377 0.000005 0.012771 0.001340 16.91181 2.47253 3.20377 0.000005 -0.012771 0.001340 10.64374 6.71475 12.21442 0.014857 0.010070 0.004395 10.64374 9.34085 12.21442 0.014857 -0.010070 0.004395 0.70419 14.74255 12.21442 0.014857 0.010070 0.004395 0.70419 1.31305 12.21442 0.014857 -0.010070 0.004395 8.66111 1.98478 8.33175 0.001806 0.002933 0.000471 8.66111 14.07082 8.33175 0.001806 -0.002933 0.000471 18.60066 10.01258 8.33175 0.001806 0.002933 0.000471 18.60066 6.04302 8.33175 0.001806 -0.002933 0.000471 11.18490 1.53246 4.87127 0.015009 -0.015375 0.001626 11.18490 14.52314 4.87127 0.015009 0.015375 0.001626 1.24535 9.56026 4.87127 0.015009 -0.015375 0.001626 1.24535 6.49534 4.87127 0.015009 0.015375 0.001626 9.97575 1.18922 7.83877 -0.010045 0.013769 -0.005453 9.97575 14.86638 7.83877 -0.010045 -0.013769 -0.005453 0.03620 9.21702 7.83877 -0.010045 0.013769 -0.005453 0.03620 6.83858 7.83877 -0.010045 -0.013769 -0.005453 9.63320 1.30015 4.84626 0.010854 0.007947 0.004955 9.63320 14.75545 4.84626 0.010854 -0.007947 0.004955 19.57275 9.32795 4.84626 0.010854 0.007947 0.004955 19.57275 6.72765 4.84626 0.010854 -0.007947 0.004955 5.98504 1.94687 5.90799 -0.002074 -0.003977 0.000332 5.98504 14.10873 5.90799 -0.002074 0.003977 0.000332 15.92459 9.97467 5.90799 -0.002074 -0.003977 0.000332 15.92459 6.08093 5.90799 -0.002074 0.003977 0.000332 13.94562 1.77150 8.39576 -0.000308 0.006841 -0.010305 13.94562 14.28410 8.39576 -0.000308 -0.006841 -0.010305 4.00607 9.79930 8.39576 -0.000308 0.006841 -0.010305 4.00607 6.25630 8.39576 -0.000308 -0.006841 -0.010305 6.90026 3.27380 5.93279 -0.004152 0.002642 -0.007653 6.90026 12.78180 5.93279 -0.004152 -0.002642 -0.007653 16.83981 11.30160 5.93279 -0.004152 0.002642 -0.007653 16.83981 4.75400 5.93279 -0.004152 -0.002642 -0.007653 12.91065 2.85511 8.84206 0.015906 -0.009547 -0.027289 12.91065 13.20049 8.84206 0.015906 0.009547 -0.027289 2.97110 10.88291 8.84206 0.015906 -0.009547 -0.027289 2.97110 5.17269 8.84206 0.015906 0.009547 -0.027289 16.48832 -0.00000 10.05733 -0.010475 -0.000000 -0.003992 6.54877 8.02780 10.05733 -0.010475 -0.000000 -0.003992 17.44656 -0.00000 11.35614 0.006501 0.000000 0.003869 7.50701 8.02780 11.35614 0.006501 0.000000 0.003869 19.74670 -0.00000 6.92579 -0.040776 0.000000 -0.004614 9.80715 8.02780 6.92579 -0.040776 0.000000 -0.004614 10.77656 -0.00000 11.65662 -0.007669 0.000000 0.024483 0.83701 8.02780 11.65662 -0.007669 -0.000000 0.024483 14.70451 3.94671 7.16207 0.013100 0.002959 0.016928 14.70451 12.10889 7.16207 0.013100 -0.002959 0.016928 4.76496 11.97451 7.16207 0.013100 0.002959 0.016928 4.76496 4.08109 7.16207 0.013100 -0.002959 0.016928 9.98556 3.33675 6.45497 -0.021450 0.007630 0.007636 9.98556 12.71885 6.45497 -0.021450 -0.007630 0.007636 0.04601 11.36455 6.45497 -0.021450 0.007630 0.007636 0.04601 4.69105 6.45497 -0.021450 -0.007630 0.007636 10.82358 4.50259 10.96442 -0.011967 0.002085 -0.001401 10.82358 11.55301 10.96442 -0.011967 -0.002085 -0.001401 0.88403 12.53039 10.96442 -0.011967 0.002085 -0.001401 0.88403 3.52521 10.96442 -0.011967 -0.002085 -0.001401 ----------------------------------------------------------------------------------- total drift: 0.013284 0.000000 0.055237 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0304280889 eV energy without entropy= -1361.0304280889 energy(sigma->0) = -1361.03042809 d Force = 0.9189554E-03[ 0.648E-03, 0.119E-02] d Energy = 0.9109061E-03 0.805E-05 d Force =-0.1480327E+02[-0.148E+02,-0.148E+02] d Ewald =-0.1480327E+02-0.175E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000911 1 .order -0.000919 -0.001190 -0.000648 (g-gl).g = 0.816E-02 g.g = 0.845E-02 gl.gl = 0.650E-02 g(Force) = 0.845E-02 g(Stress)= 0.000E+00 ortho =-0.120E-02 gamma = 1.25618 trial = 0.17146 opt step = 0.37607 (harmonic = 0.37607) maximal distance =0.00488457 next E = -1361.030823 (d E = -0.00131) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2062318E-02 (-0.4988158E-01) number of electron 1120.0000036 magnetization augmentation part 69.8493056 magnetization free energy = -0.134286176893E+04 energy without entropy= -0.134286176893E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1098343E-02 (-0.1226824E-02) number of electron 1120.0000036 magnetization augmentation part 69.8512019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9717 0.9717 free energy = -0.134286286727E+04 energy without entropy= -0.134286286727E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6427756E-04 (-0.2592008E-04) number of electron 1120.0000036 magnetization augmentation part 69.8502013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4786 1.0463 1.9110 free energy = -0.134286280299E+04 energy without entropy= -0.134286280299E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9715382E-05 (-0.1902696E-04) number of electron 1120.0000036 magnetization augmentation part 69.8493174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 2.1004 0.9743 0.9743 free energy = -0.134286279328E+04 energy without entropy= -0.134286279328E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9023643E-06 (-0.2971103E-05) number of electron 1120.0000036 magnetization augmentation part 69.8493174 magnetization free energy = -0.134286279418E+04 energy without entropy= -0.134286279418E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5320 2 -38.5320 3 -39.5937 4 -39.5937 5 -39.1923 6 -39.1923 7 -39.5604 8 -39.5604 9 -38.2912 10 -38.2912 11 -38.2912 12 -38.2912 13 -39.8134 14 -39.8134 15 -39.8134 16 -39.8134 17 -98.0259 18 -98.0259 19 -98.0259 20 -98.0259 21 -98.9730 22 -98.9730 23 -98.9730 24 -98.9730 25 -98.9494 26 -98.9494 27 -98.9494 28 -98.9494 29 -97.7919 30 -97.7919 31 -97.7919 32 -97.7919 33 -95.3643 34 -95.3643 35 -95.3643 36 -95.3643 37 -96.5928 38 -96.5928 39 -97.2550 40 -97.2550 41 -97.9493 42 -97.9493 43 -98.0055 44 -98.0055 45 -96.5866 46 -96.5866 47 -96.5866 48 -96.5866 49 -77.2619 50 -77.2619 51 -77.2619 52 -77.2619 53 -77.5557 54 -77.5557 55 -77.5557 56 -77.5557 57 -77.3998 58 -77.3998 59 -77.3998 60 -77.3998 61 -77.7728 62 -77.7728 63 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0.014854 0.002998 0.018926 4.76461 4.08149 7.16177 0.014854 -0.002998 0.018926 9.98513 3.33663 6.45501 -0.022115 0.011517 0.011647 9.98513 12.71897 6.45501 -0.022115 -0.011517 0.011647 0.04558 11.36443 6.45501 -0.022115 0.011517 0.011647 0.04558 4.69117 6.45501 -0.022115 -0.011517 0.011647 10.82340 4.50200 10.96340 -0.016331 0.005319 -0.003014 10.82340 11.55360 10.96340 -0.016331 -0.005319 -0.003014 0.88385 12.52980 10.96340 -0.016331 0.005319 -0.003014 0.88385 3.52580 10.96340 -0.016331 -0.005319 -0.003014 ----------------------------------------------------------------------------------- total drift: 0.010824 0.000000 0.048165 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0307990706 eV energy without entropy= -1361.0307990706 energy(sigma->0) = -1361.03079907 d Force = 0.3895876E-03[ 0.635E-05, 0.773E-03] d Energy = 0.3709817E-03 0.186E-04 d Force =-0.1766118E+02[-0.177E+02,-0.177E+02] d Ewald =-0.1766118E+02-0.631E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.9698866E-04 (-0.1852866E-01) number of electron 1120.0000036 magnetization augmentation part 69.8512036 magnetization free energy = -0.134286269629E+04 energy without entropy= -0.134286269629E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4048367E-03 (-0.4665386E-03) number of electron 1120.0000036 magnetization augmentation part 69.8507326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0259 1.0259 free energy = -0.134286310112E+04 energy without entropy= -0.134286310112E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2787994E-04 (-0.1074064E-04) number of electron 1120.0000036 magnetization augmentation part 69.8507197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 1.0510 1.9026 free energy = -0.134286307324E+04 energy without entropy= -0.134286307324E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2696732E-05 (-0.6292870E-05) number of electron 1120.0000036 magnetization augmentation part 69.8507197 magnetization free energy = -0.134286307055E+04 energy without entropy= -0.134286307055E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5318 2 -38.5318 3 -39.5933 4 -39.5933 5 -39.1922 6 -39.1922 7 -39.5592 8 -39.5592 9 -38.2911 10 -38.2911 11 -38.2911 12 -38.2911 13 -39.8139 14 -39.8139 15 -39.8139 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5.98427 1.94725 5.90720 -0.000801 -0.000873 0.001028 5.98427 14.10835 5.90720 -0.000801 0.000873 0.001028 15.92382 9.97505 5.90720 -0.000801 -0.000873 0.001028 15.92382 6.08055 5.90720 -0.000801 0.000873 0.001028 13.94589 1.77140 8.39552 0.007093 -0.008015 -0.003017 13.94589 14.28420 8.39552 0.007093 0.008015 -0.003017 4.00634 9.79920 8.39552 0.007093 -0.008015 -0.003017 4.00634 6.25640 8.39552 0.007093 0.008015 -0.003017 6.89927 3.27434 5.93193 0.002704 0.003854 -0.007498 6.89927 12.78126 5.93193 0.002704 -0.003854 -0.007498 16.83882 11.30214 5.93193 0.002704 0.003854 -0.007498 16.83882 4.75346 5.93193 0.002704 -0.003854 -0.007498 12.91078 2.85401 8.84173 -0.000139 -0.001961 -0.005048 12.91078 13.20159 8.84173 -0.000139 0.001961 -0.005048 2.97123 10.88181 8.84173 -0.000139 -0.001961 -0.005048 2.97123 5.17379 8.84173 -0.000139 0.001961 -0.005048 16.49057 -0.00000 10.05737 0.010717 0.000000 0.001490 6.55102 8.02780 10.05737 0.010717 0.000000 0.001490 17.44780 -0.00000 11.35722 0.009795 0.000000 -0.006465 7.50825 8.02780 11.35722 0.009795 0.000000 -0.006465 19.74720 -0.00000 6.92585 -0.037785 0.000000 0.000872 9.80765 8.02780 6.92585 -0.037785 0.000000 0.000872 10.77683 -0.00000 11.65659 -0.007023 0.000000 0.024686 0.83728 8.02780 11.65659 -0.007023 0.000000 0.024686 14.70414 3.94614 7.16181 0.014870 0.001902 0.018114 14.70414 12.10946 7.16181 0.014870 -0.001902 0.018114 4.76459 11.97394 7.16181 0.014870 0.001902 0.018114 4.76459 4.08166 7.16181 0.014870 -0.001902 0.018114 9.98468 3.33669 6.45515 -0.018717 0.010723 0.010694 9.98468 12.71891 6.45515 -0.018717 -0.010723 0.010694 0.04513 11.36449 6.45515 -0.018717 0.010723 0.010694 0.04513 4.69111 6.45515 -0.018717 -0.010723 0.010694 10.82314 4.50176 10.96285 -0.014451 0.005151 -0.001662 10.82314 11.55384 10.96285 -0.014451 -0.005151 -0.001662 0.88359 12.52956 10.96285 -0.014451 0.005151 -0.001662 0.88359 3.52604 10.96285 -0.014451 -0.005151 -0.001662 ----------------------------------------------------------------------------------- total drift: 0.029347 0.000000 0.044545 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0318575530 eV energy without entropy= -1361.0318575530 energy(sigma->0) = -1361.03185755 d Force = 0.1023101E-02[ 0.753E-03, 0.129E-02] d Energy = 0.1058482E-02-0.354E-04 d Force =-0.1243198E+02[-0.124E+02,-0.124E+02] d Ewald =-0.1243198E+02 0.106E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001058 1 .order -0.001023 -0.001293 -0.000753 (g-gl).g = 0.413E-02 g.g = 0.607E-02 gl.gl = 0.845E-02 g(Force) = 0.607E-02 g(Stress)= 0.000E+00 ortho = 0.310E-04 gamma = 0.48915 trial = 0.21238 opt step = 0.50881 (harmonic = 0.50881) maximal distance =0.00351125 next E = -1361.032348 (d E = -0.00155) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1102027E-02 (-0.3624119E-01) number of electron 1120.0000037 magnetization augmentation part 69.8528212 magnetization free energy = -0.134286197122E+04 energy without entropy= -0.134286197122E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7837910E-03 (-0.9131267E-03) number of electron 1120.0000037 magnetization augmentation part 69.8520791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0396 1.0396 free energy = -0.134286275501E+04 energy without entropy= -0.134286275501E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5851341E-04 (-0.2215014E-04) number of electron 1120.0000037 magnetization augmentation part 69.8520949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4839 1.0454 1.9225 free energy = -0.134286269650E+04 energy without entropy= -0.134286269650E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8856616E-05 (-0.1349701E-04) number of electron 1120.0000037 magnetization augmentation part 69.8521669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 2.1886 0.9668 0.9668 free energy = -0.134286268764E+04 energy without entropy= -0.134286268764E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8011993E-06 (-0.1977891E-05) number of electron 1120.0000037 magnetization augmentation part 69.8521669 magnetization free energy = -0.134286268844E+04 energy without entropy= -0.134286268844E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5317 2 -38.5317 3 -39.5923 4 -39.5923 5 -39.1925 6 -39.1925 7 -39.5573 8 -39.5573 9 -38.2916 10 -38.2916 11 -38.2916 12 -38.2916 13 -39.8143 14 -39.8143 15 -39.8143 16 -39.8143 17 -98.0269 18 -98.0269 19 -98.0269 20 -98.0269 21 -98.9764 22 -98.9764 23 -98.9764 24 -98.9764 25 -98.9503 26 -98.9503 27 -98.9503 28 -98.9503 29 -97.7860 30 -97.7860 31 -97.7860 32 -97.7860 33 -95.3634 34 -95.3634 35 -95.3634 36 -95.3634 37 -96.5947 38 -96.5947 39 -97.2545 40 -97.2545 41 -97.9515 42 -97.9515 43 -98.0094 44 -98.0094 45 -96.5859 46 -96.5859 47 -96.5859 48 -96.5859 49 -77.2537 50 -77.2537 51 -77.2537 52 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0.013164 18.37387 3.04410 8.47485 0.018235 0.011530 0.013164 11.27184 4.73970 5.48578 0.009581 0.000972 0.007510 11.27184 11.31590 5.48578 0.009581 -0.000972 0.007510 1.33229 12.76750 5.48578 0.009581 0.000972 0.007510 1.33229 3.28810 5.48578 0.009581 -0.000972 0.007510 8.26599 6.68196 6.70282 -0.004067 0.003232 0.017321 8.26599 9.37364 6.70282 -0.004067 -0.003232 0.017321 18.20554 14.70976 6.70282 -0.004067 0.003232 0.017321 18.20554 1.34584 6.70282 -0.004067 -0.003232 0.017321 11.32086 6.67441 7.00671 0.005114 -0.002787 -0.002123 11.32086 9.38119 7.00671 0.005114 0.002787 -0.002123 1.38131 14.70221 7.00671 0.005114 -0.002787 -0.002123 1.38131 1.35339 7.00671 0.005114 0.002787 -0.002123 9.67947 1.32815 10.61747 0.009779 -0.010487 -0.001082 9.67947 14.72745 10.61747 0.009779 0.010487 -0.001082 19.61902 9.35595 10.61747 0.009779 -0.010487 -0.001082 19.61902 6.69965 10.61747 0.009779 0.010487 -0.001082 12.07081 3.00118 10.22859 -0.007421 -0.006724 0.014465 12.07081 13.05442 10.22859 -0.007421 0.006724 0.014465 2.13126 11.02898 10.22859 -0.007421 -0.006724 0.014465 2.13126 5.02662 10.22859 -0.007421 0.006724 0.014465 6.34339 5.38472 7.26522 0.012051 0.008430 -0.022374 6.34339 10.67088 7.26522 0.012051 -0.008430 -0.022374 16.28294 13.41252 7.26522 0.012051 0.008430 -0.022374 16.28294 2.64308 7.26522 0.012051 -0.008430 -0.022374 13.24060 5.30817 6.82579 0.018754 -0.005582 0.001586 13.24060 10.74743 6.82579 0.018754 0.005582 0.001586 3.30105 13.33597 6.82579 0.018754 -0.005582 0.001586 3.30105 2.71963 6.82579 0.018754 0.005582 0.001586 14.09729 2.77646 11.63186 -0.005464 0.011380 0.008201 14.09729 13.27914 11.63186 -0.005464 -0.011380 0.008201 4.15774 10.80426 11.63186 -0.005464 0.011380 0.008201 4.15774 5.25134 11.63186 -0.005464 -0.011380 0.008201 8.52252 -0.00000 4.47210 0.022415 0.000000 -0.027750 18.46207 8.02780 4.47210 0.022415 0.000000 -0.027750 11.30326 -0.00000 7.86899 0.023538 0.000000 -0.033118 1.36371 8.02780 7.86899 0.023538 0.000000 -0.033118 19.64745 -0.00000 8.94998 -0.037851 0.000000 -0.012520 9.70790 8.02780 8.94998 -0.037851 0.000000 -0.012520 19.87203 -0.00000 4.83640 0.006109 0.000000 0.001266 9.93248 8.02780 4.83640 0.006109 0.000000 0.001266 5.28772 3.04221 8.85709 -0.007425 -0.003382 0.007747 5.28772 13.01339 8.85709 -0.007425 0.003382 0.007747 15.22727 11.07001 8.85709 -0.007425 -0.003382 0.007747 15.22727 4.98559 8.85709 -0.007425 0.003382 0.007747 14.24761 2.97938 5.20455 -0.012939 -0.004848 -0.008010 14.24761 13.07622 5.20455 -0.012939 0.004848 -0.008010 4.30806 11.00718 5.20455 -0.012939 -0.004848 -0.008010 4.30806 5.04842 5.20455 -0.012939 0.004848 -0.008010 6.74046 5.72712 4.13408 0.009014 0.011110 0.005103 6.74046 10.32848 4.13408 0.009014 -0.011110 0.005103 16.68001 13.75492 4.13408 0.009014 0.011110 0.005103 16.68001 2.30068 4.13408 0.009014 -0.011110 0.005103 10.00747 6.16048 11.73243 0.018131 0.013152 -0.002657 10.00747 9.89512 11.73243 0.018131 -0.013152 -0.002657 0.06792 14.18828 11.73243 0.018131 0.013152 -0.002657 0.06792 1.86732 11.73243 0.018131 -0.013152 -0.002657 9.29088 1.84291 7.54828 -0.014216 0.013457 -0.007829 9.29088 14.21269 7.54828 -0.014216 -0.013457 -0.007829 19.23043 9.87071 7.54828 -0.014216 0.013457 -0.007829 19.23043 6.18489 7.54828 -0.014216 -0.013457 -0.007829 10.32311 2.01178 4.92735 0.033611 -0.000027 -0.014177 10.32311 14.04382 4.92735 0.033611 0.000027 -0.014177 0.38356 10.03958 4.92735 0.033611 -0.000027 -0.014177 0.38356 6.01602 4.92735 0.033611 0.000027 -0.014177 5.96582 2.93583 5.86884 -0.005185 -0.004967 -0.002862 5.96582 13.11977 5.86884 -0.005185 0.004967 -0.002862 15.90537 10.96363 5.86884 -0.005185 -0.004967 -0.002862 15.90537 5.09197 5.86884 -0.005185 0.004967 -0.002862 13.50854 2.59863 8.06718 0.013812 0.002514 -0.026460 13.50854 13.45697 8.06718 0.013812 -0.002514 -0.026460 3.56899 10.62643 8.06718 0.013812 0.002514 -0.026460 3.56899 5.42917 8.06718 0.013812 -0.002514 -0.026460 17.42893 -0.00000 10.36849 -0.017815 0.000000 -0.003603 7.48938 8.02780 10.36849 -0.017815 0.000000 -0.003603 8.70169 -0.00000 13.18227 -0.008554 0.000000 -0.012222 18.64124 8.02780 13.18227 -0.008554 0.000000 -0.012222 9.83317 -0.00000 14.29361 0.011967 0.000000 -0.012724 19.77272 8.02780 14.29361 0.011967 0.000000 -0.012724 8.34611 -0.00000 3.51493 0.002318 0.000000 0.019995 18.28566 8.02780 3.51493 0.002318 0.000000 0.019995 11.95852 -0.00000 8.59419 0.002280 0.000000 0.006539 2.01897 8.02780 8.59419 0.002280 0.000000 0.006539 7.61334 -0.00000 4.89367 -0.020088 0.000000 0.014523 17.55289 8.02780 4.89367 -0.020088 0.000000 0.014523 11.84773 -0.00000 7.04302 -0.022246 0.000000 0.037595 1.90818 8.02780 7.04302 -0.022246 0.000000 0.037595 18.81804 -0.00000 9.51058 0.017578 0.000000 0.002260 8.87849 8.02780 9.51058 0.017578 0.000000 0.002260 0.77624 -0.00000 4.21198 0.001665 0.000000 -0.006390 10.71579 8.02780 4.21198 0.001665 0.000000 -0.006390 0.52712 -0.00000 9.55612 0.025311 0.000000 0.016226 10.46667 8.02780 9.55612 0.025311 0.000000 0.016226 19.07111 -0.00000 4.29277 -0.001609 0.000000 0.001111 9.13156 8.02780 4.29277 -0.001609 0.000000 0.001111 4.54967 2.72251 9.45217 0.002616 0.008207 -0.010535 4.54967 13.33309 9.45217 0.002616 -0.008207 -0.010535 14.48922 10.75031 9.45217 0.002616 0.008207 -0.010535 14.48922 5.30529 9.45217 0.002616 -0.008207 -0.010535 15.10414 2.74101 4.75562 -0.003343 -0.000679 0.008383 15.10414 13.31459 4.75562 -0.003343 0.000679 0.008383 5.16459 10.76881 4.75562 -0.003343 -0.000679 0.008383 5.16459 5.28679 4.75562 -0.003343 0.000679 0.008383 6.16584 2.66958 9.17038 0.001652 0.007815 -0.012518 6.16584 13.38602 9.17038 0.001652 -0.007815 -0.012518 16.10539 10.69738 9.17038 0.001652 0.007815 -0.012518 16.10539 5.35822 9.17038 0.001652 -0.007815 -0.012518 13.70548 2.15957 5.21517 0.004147 0.005036 0.004301 13.70548 13.89603 5.21517 0.004147 -0.005036 0.004301 3.76593 10.18737 5.21517 0.004147 0.005036 0.004301 3.76593 5.86823 5.21517 0.004147 -0.005036 0.004301 7.41890 5.24849 4.67538 -0.011741 0.009535 -0.002364 7.41890 10.80711 4.67538 -0.011741 -0.009535 -0.002364 17.35845 13.27629 4.67538 -0.011741 0.009535 -0.002364 17.35845 2.77931 4.67538 -0.011741 -0.009535 -0.002364 9.12225 6.16792 12.26951 0.006439 -0.009039 -0.003862 9.12225 9.88768 12.26951 0.006439 0.009039 -0.003862 19.06180 14.19572 12.26951 0.006439 -0.009039 -0.003862 19.06180 1.85988 12.26951 0.006439 0.009039 -0.003862 6.97021 5.56144 3.20522 -0.001972 0.013360 0.004974 6.97021 10.49416 3.20522 -0.001972 -0.013360 0.004974 16.90976 13.58924 3.20522 -0.001972 0.013360 0.004974 16.90976 2.46636 3.20522 -0.001972 -0.013360 0.004974 10.64490 6.71474 12.21183 -0.010552 -0.012289 -0.013075 10.64490 9.34086 12.21183 -0.010552 0.012289 -0.013075 0.70535 14.74254 12.21183 -0.010552 -0.012289 -0.013075 0.70535 1.31306 12.21183 -0.010552 0.012289 -0.013075 8.66137 1.98361 8.33230 -0.001585 0.000410 0.004162 8.66137 14.07199 8.33230 -0.001585 -0.000410 0.004162 18.60092 10.01141 8.33230 -0.001585 0.000410 0.004162 18.60092 6.04419 8.33230 -0.001585 -0.000410 0.004162 11.18466 1.53215 4.87163 -0.029529 0.008891 0.005341 11.18466 14.52345 4.87163 -0.029529 -0.008891 0.005341 1.24511 9.55995 4.87163 -0.029529 0.008891 0.005341 1.24511 6.49565 4.87163 -0.029529 -0.008891 0.005341 9.97632 1.18958 7.83913 0.015655 -0.013702 0.009350 9.97632 14.86602 7.83913 0.015655 0.013702 0.009350 0.03677 9.21738 7.83913 0.015655 -0.013702 0.009350 0.03677 6.83822 7.83913 0.015655 0.013702 0.009350 9.63259 1.30081 4.84709 -0.009840 -0.014203 0.002471 9.63259 14.75479 4.84709 -0.009840 0.014203 0.002471 19.57214 9.32861 4.84709 -0.009840 -0.014203 0.002471 19.57214 6.72699 4.84709 -0.009840 0.014203 0.002471 5.98391 1.94736 5.90684 -0.000720 0.009215 0.000547 5.98391 14.10824 5.90684 -0.000720 -0.009215 0.000547 15.92346 9.97516 5.90684 -0.000720 0.009215 0.000547 15.92346 6.08044 5.90684 -0.000720 -0.009215 0.000547 13.94607 1.77131 8.39535 0.008667 -0.012046 0.000107 13.94607 14.28429 8.39535 0.008667 0.012046 0.000107 4.00652 9.79911 8.39535 0.008667 -0.012046 0.000107 4.00652 6.25649 8.39535 0.008667 0.012046 0.000107 6.89882 3.27463 5.93145 0.002912 0.003861 -0.007566 6.89882 12.78097 5.93145 0.002912 -0.003861 -0.007566 16.83837 11.30243 5.93145 0.002912 0.003861 -0.007566 16.83837 4.75317 5.93145 0.002912 -0.003861 -0.007566 12.91094 2.85344 8.84140 -0.013665 0.003726 0.013370 12.91094 13.20216 8.84140 -0.013665 -0.003726 0.013370 2.97139 10.88124 8.84140 -0.013665 0.003726 0.013370 2.97139 5.17436 8.84140 -0.013665 -0.003726 0.013370 16.49163 -0.00000 10.05738 0.023973 0.000000 0.005038 6.55208 8.02780 10.05738 0.023973 0.000000 0.005038 17.44846 -0.00000 11.35768 0.011451 0.000000 -0.007744 7.50891 8.02780 11.35768 0.011451 0.000000 -0.007744 19.74703 -0.00000 6.92587 -0.031993 0.000000 0.002830 9.80748 8.02780 6.92587 -0.031993 0.000000 0.002830 10.77686 -0.00000 11.65682 -0.003458 0.000000 0.024397 0.83731 8.02780 11.65682 -0.003458 0.000000 0.024397 14.70410 3.94590 7.16186 0.014923 0.000147 0.016844 14.70410 12.10970 7.16186 0.014923 -0.000147 0.016844 4.76455 11.97370 7.16186 0.014923 0.000147 0.016844 4.76455 4.08190 7.16186 0.014923 -0.000147 0.016844 9.98406 3.33677 6.45534 -0.013001 0.009530 0.008877 9.98406 12.71883 6.45534 -0.013001 -0.009530 0.008877 0.04451 11.36457 6.45534 -0.013001 0.009530 0.008877 0.04451 4.69103 6.45534 -0.013001 -0.009530 0.008877 10.82278 4.50143 10.96208 -0.011447 0.004890 0.000743 10.82278 11.55417 10.96208 -0.011447 -0.004890 0.000743 0.88323 12.52923 10.96208 -0.011447 0.004890 0.000743 0.88323 3.52637 10.96208 -0.011447 -0.004890 0.000743 ----------------------------------------------------------------------------------- total drift: 0.019018 0.000000 0.042886 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0325684412 eV energy without entropy= -1361.0325684412 energy(sigma->0) = -1361.03256844 d Force = 0.6633276E-03[ 0.275E-03, 0.105E-02] d Energy = 0.7108882E-03-0.476E-04 d Force =-0.1735086E+02[-0.174E+02,-0.174E+02] d Ewald =-0.1735087E+02 0.227E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4405585E-03 (-0.4543127E-02) number of electron 1120.0000037 magnetization augmentation part 69.8528110 magnetization free energy = -0.134286224708E+04 energy without entropy= -0.134286224708E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1010855E-03 (-0.1153907E-03) number of electron 1120.0000037 magnetization augmentation part 69.8525674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0442 1.0442 free energy = -0.134286234817E+04 energy without entropy= -0.134286234817E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5584341E-05 (-0.2026120E-05) number of electron 1120.0000037 magnetization augmentation part 69.8525674 magnetization free energy = -0.134286234258E+04 energy without entropy= -0.134286234258E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5316 2 -38.5316 3 -39.5921 4 -39.5921 5 -39.1927 6 -39.1927 7 -39.5567 8 -39.5567 9 -38.2918 10 -38.2918 11 -38.2918 12 -38.2918 13 -39.8145 14 -39.8145 15 -39.8145 16 -39.8145 17 -98.0271 18 -98.0271 19 -98.0271 20 -98.0271 21 -98.9770 22 -98.9770 23 -98.9770 24 -98.9770 25 -98.9504 26 -98.9504 27 -98.9504 28 -98.9504 29 -97.7859 30 -97.7859 31 -97.7859 32 -97.7859 33 -95.3632 34 -95.3632 35 -95.3632 36 -95.3632 37 -96.5949 38 -96.5949 39 -97.2544 40 -97.2544 41 -97.9520 42 -97.9520 43 -98.0099 44 -98.0099 45 -96.5858 46 -96.5858 47 -96.5858 48 -96.5858 49 -77.2521 50 -77.2521 51 -77.2521 52 -77.2521 53 -77.5514 54 -77.5514 55 -77.5514 56 -77.5514 57 -77.3930 58 -77.3930 59 -77.3930 60 -77.3930 61 -77.7772 62 -77.7772 63 -77.7772 64 -77.7772 65 -79.2726 66 -79.2726 67 -77.6597 68 -77.6597 69 -77.6597 70 -77.6597 71 -78.9803 72 -78.9803 73 -78.9803 74 -78.9803 75 -78.4340 76 -78.4340 77 -78.4340 78 -78.4340 79 -78.2080 80 -78.2080 81 -78.2080 82 -78.2080 83 -78.4324 84 -78.4324 85 -78.4324 86 -78.4324 87 -78.5990 88 -78.5990 89 -78.5990 90 -78.5990 91 -78.5591 92 -78.5591 93 -78.5591 94 -78.5591 95 -77.6299 96 -77.6299 97 -77.6299 98 -77.6299 99 -77.5499 100 -77.5499 101 -77.5499 102 -77.5499 103 -78.7125 104 -78.7125 105 -78.7125 106 -78.7125 107 -78.7251 108 -78.7251 109 -78.7251 110 -78.7251 111 -77.2362 112 -77.2362 113 -77.2362 114 -77.2362 115 -80.1938 116 -80.1938 117 -79.1979 118 -79.1979 119 -78.1929 120 -78.1929 121 -78.8160 122 -78.8160 123 -78.6317 124 -78.6317 125 -78.6317 126 -78.6317 127 -79.4142 128 -79.4142 129 -79.4142 130 -79.4142 131 -79.8040 132 -79.8040 133 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TOTEN = -1361.0326107793 eV energy without entropy= -1361.0326107793 energy(sigma->0) = -1361.03261078 d Force = 0.3973809E-04[-0.182E-04, 0.977E-04] d Energy = 0.4233812E-04-0.260E-05 d Force =-0.6156316E+01[-0.616E+01,-0.616E+01] d Ewald =-0.6156315E+01-0.815E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4786214E-03 (-0.1893810E-01) number of electron 1120.0000037 magnetization augmentation part 69.8547101 magnetization free energy = -0.134286186954E+04 energy without entropy= -0.134286186954E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3850012E-03 (-0.4467656E-03) number of electron 1120.0000037 magnetization augmentation part 69.8542036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9809 0.9809 free energy = -0.134286225455E+04 energy without entropy= -0.134286225455E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2249634E-04 (-0.1103725E-04) number of electron 1120.0000037 magnetization augmentation part 69.8541768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 1.0311 1.8715 free energy = -0.134286223205E+04 energy without entropy= -0.134286223205E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2414396E-05 (-0.6787652E-05) number of electron 1120.0000037 magnetization augmentation part 69.8541768 magnetization free energy = -0.134286222963E+04 energy without entropy= -0.134286222963E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5316 2 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5.17494 8.84122 -0.017729 -0.005988 0.019839 16.49304 -0.00000 10.05744 0.021253 0.000000 0.004363 6.55349 8.02780 10.05744 0.021253 0.000000 0.004363 17.44929 -0.00000 11.35810 0.011717 0.000000 -0.008148 7.50974 8.02780 11.35810 0.011717 0.000000 -0.008148 19.74659 -0.00000 6.92592 -0.021624 0.000000 0.004353 9.80704 8.02780 6.92592 -0.021624 0.000000 0.004353 10.77688 -0.00000 11.65729 -0.002426 0.000000 0.021164 0.83733 8.02780 11.65729 -0.002426 0.000000 0.021164 14.70420 3.94564 7.16207 0.012415 0.000289 0.013806 14.70420 12.10996 7.16207 0.012415 -0.000289 0.013806 4.76465 11.97344 7.16207 0.012415 0.000289 0.013806 4.76465 4.08216 7.16207 0.012415 -0.000289 0.013806 9.98329 3.33694 6.45563 -0.007043 0.006517 0.007386 9.98329 12.71866 6.45563 -0.007043 -0.006517 0.007386 0.04374 11.36474 6.45563 -0.007043 0.006517 0.007386 0.04374 4.69086 6.45563 -0.007043 -0.006517 0.007386 10.82230 4.50110 10.96126 -0.006959 0.004401 0.001951 10.82230 11.55450 10.96126 -0.006959 -0.004401 0.001951 0.88275 12.52890 10.96126 -0.006959 0.004401 0.001951 0.88275 3.52670 10.96126 -0.006959 -0.004401 0.001951 ----------------------------------------------------------------------------------- total drift: -0.004468 0.000000 0.056512 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0335966336 eV energy without entropy= -1361.0335966336 energy(sigma->0) = -1361.03359663 d Force = 0.9377040E-03[ 0.722E-03, 0.115E-02] d Energy = 0.9858543E-03-0.482E-04 d Force =-0.1210736E+02[-0.121E+02,-0.121E+02] d Ewald =-0.1210736E+02-0.113E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000986 1 .order -0.000938 -0.001154 -0.000722 (g-gl).g = 0.718E-02 g.g = 0.651E-02 gl.gl = 0.607E-02 g(Force) = 0.651E-02 g(Stress)= 0.000E+00 ortho =-0.173E-03 gamma = 1.18302 trial = 0.18310 opt step = 0.32341 (harmonic = 0.48925) maximal distance =0.00285527 next E = -1361.033895 (d E = -0.00128) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5504805E-03 (-0.1125229E-01) number of electron 1120.0000038 magnetization augmentation part 69.8557982 magnetization free energy = -0.134286168157E+04 energy without entropy= -0.134286168157E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2355209E-03 (-0.2751438E-03) number of electron 1120.0000038 magnetization augmentation part 69.8553858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9768 0.9768 free energy = -0.134286191709E+04 energy without entropy= -0.134286191709E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1416632E-04 (-0.6458375E-05) number of electron 1120.0000038 magnetization augmentation part 69.8553987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4457 1.0158 1.8757 free energy = -0.134286190292E+04 energy without entropy= -0.134286190292E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.6810296E-06 (-0.4394621E-05) number of electron 1120.0000038 magnetization augmentation part 69.8553987 magnetization free energy = -0.134286190224E+04 energy without entropy= -0.134286190224E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5317 2 -38.5317 3 -39.5918 4 -39.5918 5 -39.1914 6 -39.1914 7 -39.5555 8 -39.5555 9 -38.2927 10 -38.2927 11 -38.2927 12 -38.2927 13 -39.8141 14 -39.8141 15 -39.8141 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5.86811 0.001719 -0.007302 -0.001988 15.90460 5.09150 5.86811 0.001719 0.007302 -0.001988 13.50850 2.59822 8.06715 0.020626 -0.005431 -0.030665 13.50850 13.45738 8.06715 0.020626 0.005431 -0.030665 3.56895 10.62602 8.06715 0.020626 -0.005431 -0.030665 3.56895 5.42958 8.06715 0.020626 0.005431 -0.030665 17.43072 -0.00000 10.36911 -0.009770 -0.000000 -0.000321 7.49117 8.02780 10.36911 -0.009770 -0.000000 -0.000321 8.70173 -0.00000 13.18177 -0.000315 -0.000000 -0.008337 18.64128 8.02780 13.18177 -0.000315 -0.000000 -0.008337 9.83311 -0.00000 14.29352 0.012427 -0.000000 0.000302 19.77266 8.02780 14.29352 0.012427 -0.000000 0.000302 8.34542 -0.00000 3.51593 0.000008 -0.000000 -0.000320 18.28497 8.02780 3.51593 0.000008 -0.000000 -0.000320 11.95859 -0.00000 8.59541 0.001701 -0.000000 0.006846 2.01904 8.02780 8.59541 0.001701 -0.000000 0.006846 7.61268 -0.00000 4.89461 -0.005045 -0.000000 0.007483 17.55223 8.02780 4.89461 -0.005045 -0.000000 0.007483 11.84822 -0.00000 7.04479 -0.002412 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13.38545 9.16972 -0.000315 -0.007039 -0.012355 16.10580 10.69795 9.16972 -0.000315 0.007039 -0.012355 16.10580 5.35765 9.16972 -0.000315 -0.007039 -0.012355 13.70460 2.15929 5.21614 0.001231 0.000331 0.003474 13.70460 13.89631 5.21614 0.001231 -0.000331 0.003474 3.76505 10.18709 5.21614 0.001231 0.000331 0.003474 3.76505 5.86851 5.21614 0.001231 -0.000331 0.003474 7.41831 5.25076 4.67580 -0.014430 0.010445 -0.005369 7.41831 10.80484 4.67580 -0.014430 -0.010445 -0.005369 17.35786 13.27856 4.67580 -0.014430 0.010445 -0.005369 17.35786 2.77704 4.67580 -0.014430 -0.010445 -0.005369 9.12256 6.16770 12.26827 0.013976 -0.007327 -0.006374 9.12256 9.88790 12.26827 0.013976 0.007327 -0.006374 19.06211 14.19550 12.26827 0.013976 -0.007327 -0.006374 19.06211 1.86010 12.26827 0.013976 0.007327 -0.006374 6.96910 5.56502 3.20605 -0.003358 0.014006 0.009586 6.96910 10.49058 3.20605 -0.003358 -0.014006 0.009586 16.90865 13.59282 3.20605 -0.003358 0.014006 0.009586 16.90865 2.46278 3.20605 -0.003358 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6.55428 8.02780 10.05749 0.015260 -0.000000 0.003046 17.44975 -0.00000 11.35830 0.011446 -0.000000 -0.008107 7.51020 8.02780 11.35830 0.011446 -0.000000 -0.008107 19.74629 -0.00000 6.92595 -0.015378 -0.000000 0.005068 9.80674 8.02780 6.92595 -0.015378 -0.000000 0.005068 10.77688 -0.00000 11.65758 -0.002566 -0.000000 0.018862 0.83733 8.02780 11.65758 -0.002566 -0.000000 0.018862 14.70428 3.94551 7.16221 0.010193 0.000804 0.011908 14.70428 12.11009 7.16221 0.010193 -0.000804 0.011908 4.76473 11.97331 7.16221 0.010193 0.000804 0.011908 4.76473 4.08229 7.16221 0.010193 -0.000804 0.011908 9.98287 3.33705 6.45579 -0.003781 0.004499 0.006887 9.98287 12.71855 6.45579 -0.003781 -0.004499 0.006887 0.04332 11.36485 6.45579 -0.003781 0.004499 0.006887 0.04332 4.69075 6.45579 -0.003781 -0.004499 0.006887 10.82203 4.50095 10.96085 -0.004163 0.004095 0.002315 10.82203 11.55465 10.96085 -0.004163 -0.004095 0.002315 0.88248 12.52875 10.96085 -0.004163 0.004095 0.002315 0.88248 3.52685 10.96085 -0.004163 -0.004095 0.002315 ----------------------------------------------------------------------------------- total drift: 0.011724 0.000000 0.053785 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0341118913 eV energy without entropy= -1361.0341118913 energy(sigma->0) = -1361.03411189 d Force = 0.4558751E-03[ 0.359E-03, 0.553E-03] d Energy = 0.5152578E-03-0.594E-04 d Force =-0.9276214E+01[-0.928E+01,-0.928E+01] d Ewald =-0.9276215E+01 0.555E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2175258E-02 (-0.4487529E-01) number of electron 1120.0000038 magnetization augmentation part 69.8586655 magnetization free energy = -0.134285972767E+04 energy without entropy= -0.134285972767E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.9443916E-03 (-0.1086810E-02) number of electron 1120.0000038 magnetization augmentation part 69.8578867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9673 0.9673 free energy = -0.134286067206E+04 energy without entropy= -0.134286067206E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6113028E-04 (-0.2645811E-04) number of electron 1120.0000038 magnetization augmentation part 69.8578377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4456 1.0237 1.8674 free energy = -0.134286061093E+04 energy without entropy= -0.134286061093E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1167381E-04 (-0.1834492E-04) number of electron 1120.0000038 magnetization augmentation part 69.8579000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 2.1453 0.9183 0.9183 free energy = -0.134286059925E+04 energy without entropy= -0.134286059925E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5543116E-06 (-0.2699086E-05) number of electron 1120.0000038 magnetization augmentation part 69.8579000 magnetization free energy = -0.134286059870E+04 energy without entropy= -0.134286059870E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5319 2 -38.5319 3 -39.5917 4 -39.5917 5 -39.1900 6 -39.1900 7 -39.5548 8 -39.5548 9 -38.2935 10 -38.2935 11 -38.2935 12 -38.2935 13 -39.8134 14 -39.8134 15 -39.8134 16 -39.8134 17 -98.0287 18 -98.0287 19 -98.0287 20 -98.0287 21 -98.9838 22 -98.9838 23 -98.9838 24 -98.9838 25 -98.9495 26 -98.9495 27 -98.9495 28 -98.9495 29 -97.7785 30 -97.7785 31 -97.7785 32 -97.7785 33 -95.3643 34 -95.3643 35 -95.3643 36 -95.3643 37 -96.5965 38 -96.5965 39 -97.2536 40 -97.2536 41 -97.9545 42 -97.9545 43 -98.0039 44 -98.0039 45 -96.5829 46 -96.5829 47 -96.5829 48 -96.5829 49 -77.2464 50 -77.2464 51 -77.2464 52 -77.2464 53 -77.5499 54 -77.5499 55 -77.5499 56 -77.5499 57 -77.3971 58 -77.3971 59 -77.3971 60 -77.3971 61 -77.7774 62 -77.7774 63 -77.7774 64 -77.7774 65 -79.2756 66 -79.2756 67 -77.6679 68 -77.6679 69 -77.6679 70 -77.6679 71 -78.9920 72 -78.9920 73 -78.9920 74 -78.9920 75 -78.4359 76 -78.4359 77 -78.4359 78 -78.4359 79 -78.2068 80 -78.2068 81 -78.2068 82 -78.2068 83 -78.4364 84 -78.4364 85 -78.4364 86 -78.4364 87 -78.6083 88 -78.6083 89 -78.6083 90 -78.6083 91 -78.5592 92 -78.5592 93 -78.5592 94 -78.5592 95 -77.6247 96 -77.6247 97 -77.6247 98 -77.6247 99 -77.5488 100 -77.5488 101 -77.5488 102 -77.5488 103 -78.7181 104 -78.7181 105 -78.7181 106 -78.7181 107 -78.7150 108 -78.7150 109 -78.7150 110 -78.7150 111 -77.2263 112 -77.2263 113 -77.2263 114 -77.2263 115 -80.1909 116 -80.1909 117 -79.2013 118 -79.2013 119 -78.1928 120 -78.1928 121 -78.8203 122 -78.8203 123 -78.6332 124 -78.6332 125 -78.6332 126 -78.6332 127 -79.4103 128 -79.4103 129 -79.4103 130 -79.4103 131 -79.8103 132 -79.8103 133 -79.8103 134 -79.8103 135 -78.3926 136 -78.3926 137 -78.3926 138 -78.3926 139 -78.5780 140 -78.5780 141 -78.5780 142 -78.5780 143 -79.6018 144 -79.6018 145 -79.6018 146 -79.6018 147 -79.2962 148 -79.2962 149 -79.2962 150 -79.2962 151 -78.4176 152 -78.4176 153 -78.4176 154 -78.4176 155 -78.2086 156 -78.2086 157 -42.7978 158 -42.7978 159 -43.3047 160 -43.3047 161 -44.2088 162 -44.2088 163 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0.001290 13.24092 10.74817 6.82633 -0.010189 0.007379 0.001290 3.30137 13.33523 6.82633 -0.010189 -0.007379 0.001290 3.30137 2.72037 6.82633 -0.010189 0.007379 0.001290 14.09591 2.77804 11.63301 0.044988 0.000144 0.003990 14.09591 13.27756 11.63301 0.044988 -0.000144 0.003990 4.15636 10.80584 11.63301 0.044988 0.000144 0.003990 4.15636 5.24976 11.63301 0.044988 -0.000144 0.003990 8.52203 -0.00000 4.47288 -0.002747 0.000000 0.029252 18.46158 8.02780 4.47288 -0.002747 0.000000 0.029252 11.30435 -0.00000 7.87017 -0.016647 0.000000 0.035431 1.36480 8.02780 7.87017 -0.016647 0.000000 0.035431 19.64910 -0.00000 8.94963 0.037607 0.000000 0.026603 9.70955 8.02780 8.94963 0.037607 0.000000 0.026603 19.87220 -0.00000 4.83704 0.000809 0.000000 -0.006549 9.93265 8.02780 4.83704 0.000809 0.000000 -0.006549 5.28826 3.04349 8.85643 -0.002050 -0.005260 0.012734 5.28826 13.01211 8.85643 -0.002050 0.005260 0.012734 15.22781 11.07129 8.85643 -0.002050 -0.005260 0.012734 15.22781 4.98431 8.85643 -0.002050 0.005260 0.012734 14.24627 2.97850 5.20453 -0.000274 0.005802 -0.007289 14.24627 13.07710 5.20453 -0.000274 -0.005802 -0.007289 4.30672 11.00630 5.20453 -0.000274 0.005802 -0.007289 4.30672 5.04930 5.20453 -0.000274 -0.005802 -0.007289 6.73900 5.73175 4.13602 0.016572 0.010734 -0.000847 6.73900 10.32385 4.13602 0.016572 -0.010734 -0.000847 16.67855 13.75955 4.13602 0.016572 0.010734 -0.000847 16.67855 2.29605 4.13602 0.016572 -0.010734 -0.000847 10.00842 6.16061 11.73004 -0.023159 -0.008323 -0.012676 10.00842 9.89499 11.73004 -0.023159 0.008323 -0.012676 0.06887 14.18841 11.73004 -0.023159 -0.008323 -0.012676 0.06887 1.86719 11.73004 -0.023159 0.008323 -0.012676 9.29094 1.84217 7.54891 -0.007721 0.015649 -0.014682 9.29094 14.21343 7.54891 -0.007721 -0.015649 -0.014682 19.23049 9.86997 7.54891 -0.007721 0.015649 -0.014682 19.23049 6.18563 7.54891 -0.007721 -0.015649 -0.014682 10.32285 2.01202 4.92660 -0.007154 0.012138 -0.003083 10.32285 14.04358 4.92660 -0.007154 -0.012138 -0.003083 0.38330 10.03982 4.92660 -0.007154 0.012138 -0.003083 0.38330 6.01578 4.92660 -0.007154 -0.012138 -0.003083 5.96452 2.93658 5.86761 0.007363 -0.004454 -0.003028 5.96452 13.11902 5.86761 0.007363 0.004454 -0.003028 15.90407 10.96438 5.86761 0.007363 -0.004454 -0.003028 15.90407 5.09122 5.86761 0.007363 0.004454 -0.003028 13.50852 2.59795 8.06702 0.021748 -0.011836 -0.027189 13.50852 13.45765 8.06702 0.021748 0.011836 -0.027189 3.56897 10.62575 8.06702 0.021748 -0.011836 -0.027189 3.56897 5.42985 8.06702 0.021748 0.011836 -0.027189 17.43187 -0.00000 10.36952 0.004054 0.000000 0.003697 7.49232 8.02780 10.36952 0.004054 0.000000 0.003697 8.70173 -0.00000 13.18139 0.008751 0.000000 -0.004815 18.64128 8.02780 13.18139 0.008751 0.000000 -0.004815 9.83310 -0.00000 14.29342 0.012975 0.000000 0.013679 19.77265 8.02780 14.29342 0.012975 0.000000 0.013679 8.34496 -0.00000 3.51668 -0.003168 0.000000 -0.021764 18.28451 8.02780 3.51668 -0.003168 0.000000 -0.021764 11.95865 -0.00000 8.59627 -0.000723 0.000000 0.004624 2.01910 8.02780 8.59627 -0.000723 0.000000 0.004624 7.61216 -0.00000 4.89530 0.010984 0.000000 -0.000167 17.55171 8.02780 4.89530 0.010984 0.000000 -0.000167 11.84847 -0.00000 7.04611 0.017510 0.000000 -0.024656 1.90892 8.02780 7.04611 0.017510 0.000000 -0.024656 18.82082 -0.00000 9.51092 -0.000804 0.000000 0.013418 8.88127 8.02780 9.51092 -0.000804 0.000000 0.013418 0.77614 -0.00000 4.21212 0.002488 0.000000 -0.003562 10.71569 8.02780 4.21212 0.002488 0.000000 -0.003562 0.53015 -0.00000 9.55650 -0.030428 0.000000 -0.032121 10.46970 8.02780 9.55650 -0.030428 0.000000 -0.032121 19.07111 -0.00000 4.29350 0.001470 0.000000 0.003144 9.13156 8.02780 4.29350 0.001470 0.000000 0.003144 4.55025 2.72323 9.45137 0.002705 0.007384 -0.010085 4.55025 13.33237 9.45137 0.002705 -0.007384 -0.010085 14.48980 10.75103 9.45137 0.002705 0.007384 -0.010085 14.48980 5.30457 9.45137 0.002705 -0.007384 -0.010085 15.10319 2.73875 4.75696 -0.009915 0.000239 0.008766 15.10319 13.31685 4.75696 -0.009915 -0.000239 0.008766 5.16364 10.76655 4.75696 -0.009915 0.000239 0.008766 5.16364 5.28905 4.75696 -0.009915 -0.000239 0.008766 6.16652 2.67056 9.16923 -0.001382 0.006086 -0.011610 6.16652 13.38504 9.16923 -0.001382 -0.006086 -0.011610 16.10607 10.69836 9.16923 -0.001382 0.006086 -0.011610 16.10607 5.35724 9.16923 -0.001382 -0.006086 -0.011610 13.70401 2.15911 5.21681 -0.002608 -0.005494 0.003008 13.70401 13.89649 5.21681 -0.002608 0.005494 0.003008 3.76446 10.18691 5.21681 -0.002608 -0.005494 0.003008 3.76446 5.86869 5.21681 -0.002608 0.005494 0.003008 7.41786 5.25234 4.67607 -0.014265 0.009862 -0.006009 7.41786 10.80326 4.67607 -0.014265 -0.009862 -0.006009 17.35741 13.28014 4.67607 -0.014265 0.009862 -0.006009 17.35741 2.77546 4.67607 -0.014265 -0.009862 -0.006009 9.12279 6.16752 12.26742 0.019297 -0.005913 -0.008225 9.12279 9.88808 12.26742 0.019297 0.005913 -0.008225 19.06234 14.19532 12.26742 0.019297 -0.005913 -0.008225 19.06234 1.86028 12.26742 0.019297 0.005913 -0.008225 6.96833 5.56750 3.20663 -0.004162 0.014500 0.012058 6.96833 10.48810 3.20663 -0.004162 -0.014500 0.012058 16.90788 13.59530 3.20663 -0.004162 0.014500 0.012058 16.90788 2.46030 3.20663 -0.004162 -0.014500 0.012058 10.64559 6.71431 12.20903 0.011623 0.006450 0.004903 10.64559 9.34129 12.20903 0.011623 -0.006450 0.004903 0.70604 14.74211 12.20903 0.011623 0.006450 0.004903 0.70604 1.31349 12.20903 0.011623 -0.006450 0.004903 8.66153 1.98265 8.33297 -0.005136 -0.002302 0.007133 8.66153 14.07295 8.33297 -0.005136 0.002302 0.007133 18.60108 10.01045 8.33297 -0.005136 -0.002302 0.007133 18.60108 6.04515 8.33297 -0.005136 0.002302 0.007133 11.18347 1.53207 4.87217 -0.001087 -0.004756 0.003956 11.18347 14.52353 4.87217 -0.001087 0.004756 0.003956 1.24392 9.55987 4.87217 -0.001087 -0.004756 0.003956 1.24392 6.49573 4.87217 -0.001087 0.004756 0.003956 9.97722 1.18962 7.83971 0.013138 -0.013018 0.009555 9.97722 14.86598 7.83971 0.013138 0.013018 0.009555 0.03767 9.21742 7.83971 0.013138 -0.013018 0.009555 0.03767 6.83818 7.83971 0.013138 0.013018 0.009555 9.63185 1.30100 4.84797 -0.002766 -0.008587 -0.000385 9.63185 14.75460 4.84797 -0.002766 0.008587 -0.000385 19.57140 9.32880 4.84797 -0.002766 -0.008587 -0.000385 19.57140 6.72680 4.84797 -0.002766 0.008587 -0.000385 5.98287 1.94801 5.90587 -0.000511 0.012946 0.000996 5.98287 14.10759 5.90587 -0.000511 -0.012946 0.000996 15.92242 9.97581 5.90587 -0.000511 0.012946 0.000996 15.92242 6.07979 5.90587 -0.000511 -0.012946 0.000996 13.94685 1.77065 8.39494 0.003869 -0.004570 -0.001359 13.94685 14.28495 8.39494 0.003869 0.004570 -0.001359 4.00730 9.79845 8.39494 0.003869 -0.004570 -0.001359 4.00730 6.25715 8.39494 0.003869 0.004570 -0.001359 6.89768 3.27554 5.92992 -0.007495 -0.001485 -0.008454 6.89768 12.78006 5.92992 -0.007495 0.001485 -0.008454 16.83723 11.30334 5.92992 -0.007495 -0.001485 -0.008454 16.83723 4.75226 5.92992 -0.007495 0.001485 -0.008454 12.91083 2.85202 8.84107 -0.016242 0.006255 0.019511 12.91083 13.20358 8.84107 -0.016242 -0.006255 0.019511 2.97128 10.87982 8.84107 -0.016242 0.006255 0.019511 2.97128 5.17578 8.84107 -0.016242 -0.006255 0.019511 16.49541 -0.00000 10.05758 0.003182 0.000000 0.000402 6.55586 8.02780 10.05758 0.003182 0.000000 0.000402 17.45066 -0.00000 11.35870 0.010819 0.000000 -0.008065 7.51111 8.02780 11.35870 0.010819 0.000000 -0.008065 19.74570 -0.00000 6.92602 -0.003273 0.000000 0.006696 9.80615 8.02780 6.92602 -0.003273 0.000000 0.006696 10.77689 -0.00000 11.65816 -0.002877 0.000000 0.014011 0.83734 8.02780 11.65816 -0.002877 0.000000 0.014011 14.70444 3.94524 7.16249 0.005906 0.001806 0.008057 14.70444 12.11036 7.16249 0.005906 -0.001806 0.008057 4.76489 11.97304 7.16249 0.005906 0.001806 0.008057 4.76489 4.08256 7.16249 0.005906 -0.001806 0.008057 9.98203 3.33726 6.45612 0.002291 0.000465 0.005517 9.98203 12.71834 6.45612 0.002291 -0.000465 0.005517 0.04248 11.36506 6.45612 0.002291 0.000465 0.005517 0.04248 4.69054 6.45612 0.002291 -0.000465 0.005517 10.82148 4.50064 10.96001 0.001132 0.003326 0.002596 10.82148 11.55496 10.96001 0.001132 -0.003326 0.002596 0.88193 12.52844 10.96001 0.001132 0.003326 0.002596 0.88193 3.52716 10.96001 0.001132 -0.003326 0.002596 ----------------------------------------------------------------------------------- total drift: 0.031595 0.000000 0.044083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0344953681 eV energy without entropy= -1361.0344953681 energy(sigma->0) = -1361.03449537 d Force = 0.3514006E-03[-0.144E-04, 0.717E-03] d Energy = 0.3834767E-03-0.321E-04 d Force =-0.1854862E+02[-0.185E+02,-0.186E+02] d Ewald =-0.1854862E+02-0.911E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1568464E-02 (-0.3749224E-01) number of electron 1120.0000040 magnetization augmentation part 69.8569191 magnetization free energy = -0.134285903079E+04 energy without entropy= -0.134285903079E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7977251E-03 (-0.8867005E-03) number of electron 1120.0000040 magnetization augmentation part 69.8583348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9572 0.9572 free energy = -0.134285982851E+04 energy without entropy= -0.134285982851E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4860734E-04 (-0.1833941E-04) number of electron 1120.0000040 magnetization augmentation part 69.8575653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4411 1.0368 1.8453 free energy = -0.134285977991E+04 energy without entropy= -0.134285977991E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7101582E-05 (-0.1228733E-04) number of electron 1120.0000040 magnetization augmentation part 69.8569314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 2.1761 0.9709 0.9709 free energy = -0.134285977281E+04 energy without entropy= -0.134285977281E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1821099E-05 (-0.1840689E-05) number of electron 1120.0000040 magnetization augmentation part 69.8569314 magnetization free energy = -0.134285977463E+04 energy without entropy= -0.134285977463E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5332 2 -38.5332 3 -39.5913 4 -39.5913 5 -39.1887 6 -39.1887 7 -39.5551 8 -39.5551 9 -38.2954 10 -38.2954 11 -38.2954 12 -38.2954 13 -39.8124 14 -39.8124 15 -39.8124 16 -39.8124 17 -98.0297 18 -98.0297 19 -98.0297 20 -98.0297 21 -98.9847 22 -98.9847 23 -98.9847 24 -98.9847 25 -98.9476 26 -98.9476 27 -98.9476 28 -98.9476 29 -97.7815 30 -97.7815 31 -97.7815 32 -97.7815 33 -95.3644 34 -95.3644 35 -95.3644 36 -95.3644 37 -96.5961 38 -96.5961 39 -97.2533 40 -97.2533 41 -97.9535 42 -97.9535 43 -98.0020 44 -98.0020 45 -96.5817 46 -96.5817 47 -96.5817 48 -96.5817 49 -77.2494 50 -77.2494 51 -77.2494 52 -77.2494 53 -77.5539 54 -77.5539 55 -77.5539 56 -77.5539 57 -77.4002 58 -77.4002 59 -77.4002 60 -77.4002 61 -77.7785 62 -77.7785 63 -77.7785 64 -77.7785 65 -79.2786 66 -79.2786 67 -77.6686 68 -77.6686 69 -77.6686 70 -77.6686 71 -78.9874 72 -78.9874 73 -78.9874 74 -78.9874 75 -78.4321 76 -78.4321 77 -78.4321 78 -78.4321 79 -78.2107 80 -78.2107 81 -78.2107 82 -78.2107 83 -78.4370 84 -78.4370 85 -78.4370 86 -78.4370 87 -78.6105 88 -78.6105 89 -78.6105 90 -78.6105 91 -78.5562 92 -78.5562 93 -78.5562 94 -78.5562 95 -77.6236 96 -77.6236 97 -77.6236 98 -77.6236 99 -77.5475 100 -77.5475 101 -77.5475 102 -77.5475 103 -78.7218 104 -78.7218 105 -78.7218 106 -78.7218 107 -78.7136 108 -78.7136 109 -78.7136 110 -78.7136 111 -77.2280 112 -77.2280 113 -77.2280 114 -77.2280 115 -80.1894 116 -80.1894 117 -79.2020 118 -79.2020 119 -78.1934 120 -78.1934 121 -78.8203 122 -78.8203 123 -78.6358 124 -78.6358 125 -78.6358 126 -78.6358 127 -79.4085 128 -79.4085 129 -79.4085 130 -79.4085 131 -79.8113 132 -79.8113 133 -79.8113 134 -79.8113 135 -78.3949 136 -78.3949 137 -78.3949 138 -78.3949 139 -78.5755 140 -78.5755 141 -78.5755 142 -78.5755 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2129592 Edisp (eV): -18.17597 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 848.63649 848.63649 848.63649 Ewald 282438.18459277823.31773************ -0.00000 -0.00000 -749.44694 Hartree299190.59334296887.18832************ -0.00000 -0.00000 -426.95579 E(xc) -5006.34562 -5020.79330 -5019.35104 -0.00000 0.00000 -2.97329 Local ************************567789.71303 0.00000 0.00000 1102.44865 n-local -1342.24320 -1356.41951 -1384.22016 0.00000 0.00000 -3.66454 augment 298.62763 336.34016 323.81655 0.00000 -0.00000 3.72542 Kinetic 20091.79796 20733.58960 20603.21948 0.00000 -0.00000 77.69162 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.20179 -21.77818 -16.83071 0.00000 0.00000 -0.33105 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-0.002122 0.003721 4.76511 11.97283 7.16284 0.003198 0.002122 0.003721 4.76511 4.08277 7.16284 0.003198 -0.002122 0.003721 9.98133 3.33745 6.45647 0.005860 -0.000625 0.003950 9.98133 12.71815 6.45647 0.005860 0.000625 0.003950 0.04178 11.36525 6.45647 0.005860 -0.000625 0.003950 0.04178 4.69035 6.45647 0.005860 0.000625 0.003950 10.82103 4.50041 10.95932 0.005133 0.001316 -0.000298 10.82103 11.55519 10.95932 0.005133 -0.001316 -0.000298 0.88148 12.52821 10.95932 0.005133 0.001316 -0.000298 0.88148 3.52739 10.95932 0.005133 -0.001316 -0.000298 ----------------------------------------------------------------------------------- total drift: 0.035387 0.000000 0.058226 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0357457446 eV energy without entropy= -1361.0357457446 energy(sigma->0) = -1361.03574574 d Force = 0.1263139E-02[ 0.926E-03, 0.160E-02] d Energy = 0.1250376E-02 0.128E-04 d Force =-0.1404514E+02[-0.140E+02,-0.140E+02] d Ewald =-0.1404514E+02 0.594E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001250 1 .order -0.001263 -0.001601 -0.000926 (g-gl).g = 0.584E-02 g.g = 0.603E-02 gl.gl = 0.651E-02 g(Force) = 0.603E-02 g(Stress)= 0.000E+00 ortho =-0.514E-04 gamma = 0.89801 trial = 0.26729 opt step = 0.63384 (harmonic = 0.63384) maximal distance =0.00546858 next E = -1361.036393 (d E = -0.00190) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3637727E-02 (-0.7055155E-01) number of electron 1120.0000042 magnetization augmentation part 69.8559699 magnetization free energy = -0.134285613508E+04 energy without entropy= -0.134285613508E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1502466E-02 (-0.1664740E-02) number of electron 1120.0000042 magnetization augmentation part 69.8579546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9605 0.9605 free energy = -0.134285763754E+04 energy without entropy= -0.134285763754E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9497712E-04 (-0.3489907E-04) number of electron 1120.0000042 magnetization augmentation part 69.8568452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 1.0382 1.8480 free energy = -0.134285754257E+04 energy without entropy= -0.134285754257E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1950156E-04 (-0.2328560E-04) number of electron 1120.0000042 magnetization augmentation part 69.8559561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 2.1967 0.9696 0.9696 free energy = -0.134285752307E+04 energy without entropy= -0.134285752307E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1774373E-05 (-0.4119238E-05) number of electron 1120.0000042 magnetization augmentation part 69.8559561 magnetization free energy = -0.134285752484E+04 energy without entropy= -0.134285752484E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5357 2 -38.5357 3 -39.5905 4 -39.5905 5 -39.1871 6 -39.1871 7 -39.5559 8 -39.5559 9 -38.2981 10 -38.2981 11 -38.2981 12 -38.2981 13 -39.8106 14 -39.8106 15 -39.8106 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10.05777 -0.019109 -0.000000 -0.004740 17.45283 -0.00000 11.35926 0.009124 -0.000000 0.006795 7.51328 8.02780 11.35926 0.009124 -0.000000 0.006795 19.74440 -0.00000 6.92636 0.021522 -0.000000 0.007625 9.80485 8.02780 6.92636 0.021522 -0.000000 0.007625 10.77682 -0.00000 11.65978 -0.012260 -0.000000 -0.004169 0.83727 8.02780 11.65978 -0.012260 -0.000000 -0.004169 14.70495 3.94474 7.16331 -0.000300 0.002398 -0.002693 14.70495 12.11086 7.16331 -0.000300 -0.002398 -0.002693 4.76540 11.97254 7.16331 -0.000300 0.002398 -0.002693 4.76540 4.08306 7.16331 -0.000300 -0.002398 -0.002693 9.98038 3.33771 6.45696 0.010631 -0.001915 0.001699 9.98038 12.71789 6.45696 0.010631 0.001915 0.001699 0.04083 11.36551 6.45696 0.010631 -0.001915 0.001699 0.04083 4.69009 6.45696 0.010631 0.001915 0.001699 10.82041 4.50011 10.95839 0.010408 -0.001531 -0.004440 10.82041 11.55549 10.95839 0.010408 0.001531 -0.004440 0.88086 12.52791 10.95839 0.010408 -0.001531 -0.004440 0.88086 3.52769 10.95839 0.010408 0.001531 -0.004440 ----------------------------------------------------------------------------------- total drift: 0.052202 0.000000 0.063448 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0363444869 eV energy without entropy= -1361.0363444869 energy(sigma->0) = -1361.03634449 d Force = 0.6223022E-03[-0.248E-04, 0.127E-02] d Energy = 0.5987424E-03 0.236E-04 d Force =-0.1925184E+02[-0.192E+02,-0.193E+02] d Ewald =-0.1925184E+02-0.160E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2595138E-02 (-0.6865475E-01) number of electron 1120.0000043 magnetization augmentation part 69.8513232 magnetization free energy = -0.134285492793E+04 energy without entropy= -0.134285492793E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1465650E-02 (-0.1680026E-02) number of electron 1120.0000043 magnetization augmentation part 69.8548079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0153 1.0153 free energy = -0.134285639358E+04 energy without entropy= -0.134285639358E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1033587E-03 (-0.3787496E-04) number of electron 1120.0000043 magnetization augmentation part 69.8530514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5069 1.0307 1.9831 free energy = -0.134285629022E+04 energy without entropy= -0.134285629022E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1268771E-04 (-0.2643527E-04) number of electron 1120.0000043 magnetization augmentation part 69.8516339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 2.1435 0.9655 0.9655 free energy = -0.134285627753E+04 energy without entropy= -0.134285627753E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1610795E-05 (-0.4619410E-05) number of electron 1120.0000043 magnetization augmentation part 69.8516339 magnetization free energy = -0.134285627914E+04 energy without entropy= -0.134285627914E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 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0.002154 0.002436 0.002816 6.96585 5.57588 3.20884 0.000934 0.010724 -0.005586 6.96585 10.47972 3.20884 0.000934 -0.010724 -0.005586 16.90540 13.60368 3.20884 0.000934 0.010724 -0.005586 16.90540 2.45192 3.20884 0.000934 -0.010724 -0.005586 10.64684 6.71386 12.20561 -0.005973 -0.009254 -0.008652 10.64684 9.34174 12.20561 -0.005973 0.009254 -0.008652 0.70729 14.74166 12.20561 -0.005973 -0.009254 -0.008652 0.70729 1.31394 12.20561 -0.005973 0.009254 -0.008652 8.66146 1.98130 8.33411 0.003840 -0.005523 -0.010747 8.66146 14.07430 8.33411 0.003840 0.005523 -0.010747 18.60101 10.00910 8.33411 0.003840 -0.005523 -0.010747 18.60101 6.04650 8.33411 0.003840 0.005523 -0.010747 11.18206 1.53164 4.87309 -0.008672 0.006520 0.004597 11.18206 14.52396 4.87309 -0.008672 -0.006520 0.004597 1.24251 9.55944 4.87309 -0.008672 0.006520 0.004597 1.24251 6.49616 4.87309 -0.008672 -0.006520 0.004597 9.97862 1.18939 7.84076 -0.009672 0.009945 -0.002803 9.97862 14.86621 7.84076 -0.009672 -0.009945 -0.002803 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0.04019 4.68990 6.45740 0.015524 0.003115 -0.002187 10.82005 4.49982 10.95750 0.011855 -0.003541 -0.005225 10.82005 11.55578 10.95750 0.011855 0.003541 -0.005225 0.88050 12.52762 10.95750 0.011855 -0.003541 -0.005225 0.88050 3.52798 10.95750 0.011855 0.003541 -0.005225 ----------------------------------------------------------------------------------- total drift: 0.042099 -0.000000 0.069241 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0375853919 eV energy without entropy= -1361.0375853919 energy(sigma->0) = -1361.03758539 d Force = 0.1269055E-02[ 0.667E-03, 0.187E-02] d Energy = 0.1240905E-02 0.282E-04 d Force =-0.1515929E+02[-0.152E+02,-0.152E+02] d Ewald =-0.1515929E+02-0.309E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001241 1 .order -0.001269 -0.001871 -0.000667 (g-gl).g = 0.563E-02 g.g = 0.556E-02 gl.gl = 0.603E-02 g(Force) = 0.556E-02 g(Stress)= 0.000E+00 ortho =-0.677E-04 gamma = 0.93317 trial = 0.34060 opt step = 0.52909 (harmonic = 0.52909) maximal distance =0.00451798 next E = -1361.037798 (d E = -0.00145) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1619786E-02 (-0.2100687E-01) number of electron 1120.0000043 magnetization augmentation part 69.8495788 magnetization free energy = -0.134285465775E+04 energy without entropy= -0.134285465775E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4500766E-03 (-0.5164526E-03) number of electron 1120.0000043 magnetization augmentation part 69.8515518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0305 1.0305 free energy = -0.134285510782E+04 energy without entropy= -0.134285510782E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2967050E-04 (-0.1109166E-04) number of electron 1120.0000043 magnetization augmentation part 69.8505680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5159 1.0248 2.0070 free energy = -0.134285507815E+04 energy without entropy= -0.134285507815E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3961904E-06 (-0.7531686E-05) number of electron 1120.0000043 magnetization augmentation part 69.8505680 magnetization free energy = -0.134285507855E+04 energy without entropy= -0.134285507855E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5390 2 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6.70820 0.007819 -0.001454 -0.005229 11.32231 6.67422 7.00542 -0.004358 -0.001397 -0.004718 11.32231 9.38138 7.00542 -0.004358 0.001397 -0.004718 1.38276 14.70202 7.00542 -0.004358 -0.001397 -0.004718 1.38276 1.35358 7.00542 -0.004358 0.001397 -0.004718 9.68073 1.32819 10.61811 0.017993 -0.024120 0.001617 9.68073 14.72741 10.61811 0.017993 0.024120 0.001617 19.62028 9.35599 10.61811 0.017993 -0.024120 0.001617 19.62028 6.69961 10.61811 0.017993 0.024120 0.001617 12.07096 2.99823 10.22671 0.007785 -0.005673 0.025227 12.07096 13.05737 10.22671 0.007785 0.005673 0.025227 2.13141 11.02603 10.22671 0.007785 -0.005673 0.025227 2.13141 5.02957 10.22671 0.007785 0.005673 0.025227 6.34320 5.38822 7.25853 -0.014418 -0.003756 0.015819 6.34320 10.66738 7.25853 -0.014418 0.003756 0.015819 16.28275 13.41602 7.25853 -0.014418 -0.003756 0.015819 16.28275 2.63958 7.25853 -0.014418 0.003756 0.015819 13.24089 5.30573 6.82719 0.016230 -0.002722 0.005194 13.24089 10.74987 6.82719 0.016230 0.002722 0.005194 3.30134 13.33353 6.82719 0.016230 -0.002722 0.005194 3.30134 2.72207 6.82719 0.016230 0.002722 0.005194 14.09674 2.78008 11.63508 -0.010034 -0.016455 -0.001557 14.09674 13.27552 11.63508 -0.010034 0.016455 -0.001557 4.15719 10.80788 11.63508 -0.010034 -0.016455 -0.001557 4.15719 5.24772 11.63508 -0.010034 0.016455 -0.001557 8.52083 -0.00000 4.47547 0.001875 -0.000000 -0.021649 18.46038 8.02780 4.47547 0.001875 -0.000000 -0.021649 11.30469 -0.00000 7.87396 0.024165 -0.000000 -0.024882 1.36514 8.02780 7.87396 0.024165 -0.000000 -0.024882 19.65283 -0.00000 8.95026 -0.017081 -0.000000 -0.009871 9.71328 8.02780 8.95026 -0.017081 -0.000000 -0.009871 19.87254 -0.00000 4.83750 0.000190 -0.000000 0.000082 9.93299 8.02780 4.83750 0.000190 -0.000000 0.000082 5.28925 3.04531 8.85596 -0.002187 0.009841 -0.005358 5.28925 13.01029 8.85596 -0.002187 -0.009841 -0.005358 15.22880 11.07311 8.85596 -0.002187 0.009841 -0.005358 15.22880 4.98249 8.85596 -0.002187 -0.009841 -0.005358 14.24400 2.97770 5.20411 -0.011421 -0.000362 0.004086 14.24400 13.07790 5.20411 -0.011421 0.000362 0.004086 4.30445 11.00550 5.20411 -0.011421 -0.000362 0.004086 4.30445 5.05010 5.20411 -0.011421 0.000362 0.004086 6.73757 5.73995 4.13891 -0.000349 0.018545 0.008447 6.73757 10.31565 4.13891 -0.000349 -0.018545 0.008447 16.67712 13.76775 4.13891 -0.000349 0.018545 0.008447 16.67712 2.28785 4.13891 -0.000349 -0.018545 0.008447 10.00871 6.16057 11.72567 0.014013 0.007746 -0.008117 10.00871 9.89503 11.72567 0.014013 -0.007746 -0.008117 0.06916 14.18837 11.72567 0.014013 0.007746 -0.008117 0.06916 1.86723 11.72567 0.014013 -0.007746 -0.008117 9.29124 1.84136 7.54932 -0.007953 0.004435 0.014243 9.29124 14.21424 7.54932 -0.007953 -0.004435 0.014243 19.23079 9.86916 7.54932 -0.007953 0.004435 0.014243 19.23079 6.18644 7.54932 -0.007953 -0.004435 0.014243 10.32116 2.01302 4.92530 0.020631 -0.007458 0.005371 10.32116 14.04258 4.92530 0.020631 0.007458 0.005371 0.38161 10.04082 4.92530 0.020631 -0.007458 0.005371 0.38161 6.01478 4.92530 0.020631 0.007458 0.005371 5.96292 2.93777 5.86560 -0.003807 0.004680 0.000500 5.96292 13.11783 5.86560 -0.003807 -0.004680 0.000500 15.90247 10.96557 5.86560 -0.003807 0.004680 0.000500 15.90247 5.09003 5.86560 -0.003807 -0.004680 0.000500 13.50942 2.59621 8.06579 -0.013121 -0.001743 0.023446 13.50942 13.45939 8.06579 -0.013121 0.001743 0.023446 3.56987 10.62401 8.06579 -0.013121 -0.001743 0.023446 3.56987 5.43159 8.06579 -0.013121 0.001743 0.023446 17.43704 -0.00000 10.37101 -0.004926 -0.000000 -0.015397 7.49749 8.02780 10.37101 -0.004926 -0.000000 -0.015397 8.70192 -0.00000 13.17974 -0.002588 -0.000000 0.006254 18.64147 8.02780 13.17974 -0.002588 -0.000000 0.006254 9.83384 -0.00000 14.29355 -0.001217 -0.000000 0.001712 19.77339 8.02780 14.29355 -0.001217 -0.000000 0.001712 8.34324 -0.00000 3.51844 0.005561 -0.000000 0.022404 18.28279 8.02780 3.51844 0.005561 -0.000000 0.022404 11.95895 -0.00000 8.60003 -0.003671 -0.000000 0.008034 2.01940 8.02780 8.60003 -0.003671 -0.000000 0.008034 7.61136 -0.00000 4.89772 -0.001116 -0.000000 0.005743 17.55091 8.02780 4.89772 -0.001116 -0.000000 0.005743 11.85059 -0.00000 7.04910 -0.022135 -0.000000 0.026747 1.91104 8.02780 7.04910 -0.022135 -0.000000 0.026747 18.82507 -0.00000 9.51246 -0.001542 -0.000000 0.013457 8.88552 8.02780 9.51246 -0.001542 -0.000000 0.013457 0.77620 -0.00000 4.21203 0.001639 -0.000000 -0.001411 10.71575 8.02780 4.21203 0.001639 -0.000000 -0.001411 0.53354 -0.00000 9.55551 0.019113 -0.000000 0.003437 10.47309 8.02780 9.55551 0.019113 -0.000000 0.003437 19.07112 -0.00000 4.29472 -0.004392 -0.000000 -0.004274 9.13157 8.02780 4.29472 -0.004392 -0.000000 -0.004274 4.55092 2.72465 9.44978 -0.002399 -0.001925 0.003220 4.55092 13.33095 9.44978 -0.002399 0.001925 0.003220 14.49047 10.75245 9.44978 -0.002399 -0.001925 0.003220 14.49047 5.30315 9.44978 -0.002399 0.001925 0.003220 15.10120 2.73539 4.75946 -0.001508 -0.001418 -0.001006 15.10120 13.32021 4.75946 -0.001508 0.001418 -0.001006 5.16165 10.76319 4.75946 -0.001508 -0.001418 -0.001006 5.16165 5.29241 4.75946 -0.001508 0.001418 -0.001006 6.16755 2.67231 9.16674 0.007521 -0.007323 0.002351 6.16755 13.38329 9.16674 0.007521 0.007323 0.002351 16.10710 10.70011 9.16674 0.007521 -0.007323 0.002351 16.10710 5.35549 9.16674 0.007521 0.007323 0.002351 13.70169 2.15808 5.21944 0.001381 0.004500 0.001615 13.70169 13.89752 5.21944 0.001381 -0.004500 0.001615 3.76214 10.18588 5.21944 0.001381 0.004500 0.001615 3.76214 5.86972 5.21944 0.001381 -0.004500 0.001615 7.41571 5.25839 4.67699 -0.000425 -0.000247 0.001944 7.41571 10.79721 4.67699 -0.000425 0.000247 0.001944 17.35526 13.28619 4.67699 -0.000425 -0.000247 0.001944 17.35526 2.76941 4.67699 -0.000425 0.000247 0.001944 9.12490 6.16647 12.26388 -0.001426 -0.001798 0.004914 9.12490 9.88913 12.26388 -0.001426 0.001798 0.004914 19.06445 14.19427 12.26388 -0.001426 -0.001798 0.004914 19.06445 1.86133 12.26388 -0.001426 0.001798 0.004914 6.96540 5.57749 3.20921 0.000587 0.010683 -0.004906 6.96540 10.47811 3.20921 0.000587 -0.010683 -0.004906 16.90495 13.60529 3.20921 0.000587 0.010683 -0.004906 16.90495 2.45031 3.20921 0.000587 -0.010683 -0.004906 10.64704 6.71374 12.20494 -0.007082 -0.010161 -0.009167 10.64704 9.34186 12.20494 -0.007082 0.010161 -0.009167 0.70749 14.74154 12.20494 -0.007082 -0.010161 -0.009167 0.70749 1.31406 12.20494 -0.007082 0.010161 -0.009167 8.66143 1.98103 8.33430 0.006678 -0.006776 -0.015034 8.66143 14.07457 8.33430 0.006678 0.006776 -0.015034 18.60098 10.00883 8.33430 0.006678 -0.006776 -0.015034 18.60098 6.04677 8.33430 0.006678 0.006776 -0.015034 11.18191 1.53150 4.87328 -0.023953 0.016261 0.005506 11.18191 14.52410 4.87328 -0.023953 -0.016261 0.005506 1.24236 9.55930 4.87328 -0.023953 0.016261 0.005506 1.24236 6.49630 4.87328 -0.023953 -0.016261 0.005506 9.97872 1.18950 7.84090 -0.000904 0.001199 0.001034 9.97872 14.86610 7.84090 -0.000904 -0.001199 0.001034 0.03917 9.21730 7.84090 -0.000904 0.001199 0.001034 0.03917 6.83830 7.84090 -0.000904 -0.001199 0.001034 9.63090 1.30102 4.84925 -0.008784 -0.004587 -0.002461 9.63090 14.75458 4.84925 -0.008784 0.004587 -0.002461 19.57045 9.32882 4.84925 -0.008784 -0.004587 -0.002461 19.57045 6.72678 4.84925 -0.008784 0.004587 -0.002461 5.98136 1.94956 5.90454 0.001292 -0.001541 0.000850 5.98136 14.10604 5.90454 0.001292 0.001541 0.000850 15.92091 9.97736 5.90454 0.001292 -0.001541 0.000850 15.92091 6.07824 5.90454 0.001292 0.001541 0.000850 13.94832 1.76935 8.39415 0.002142 -0.001111 -0.002840 13.94832 14.28625 8.39415 0.002142 0.001111 -0.002840 4.00877 9.79715 8.39415 0.002142 -0.001111 -0.002840 4.00877 6.25845 8.39415 0.002142 0.001111 -0.002840 6.89574 3.27687 5.92697 0.006994 0.002901 -0.007113 6.89574 12.77873 5.92697 0.006994 -0.002901 -0.007113 16.83529 11.30467 5.92697 0.006994 0.002901 -0.007113 16.83529 4.75093 5.92697 0.006994 -0.002901 -0.007113 12.91011 2.85013 8.84122 0.016773 -0.008690 -0.020533 12.91011 13.20547 8.84122 0.016773 0.008690 -0.020533 2.97056 10.87793 8.84122 0.016773 -0.008690 -0.020533 2.97056 5.17767 8.84122 0.016773 0.008690 -0.020533 16.50079 -0.00000 10.05781 0.009740 -0.000000 0.003485 6.56124 8.02780 10.05781 0.009740 -0.000000 0.003485 17.45476 -0.00000 11.35987 0.009989 -0.000000 0.005766 7.51521 8.02780 11.35987 0.009989 -0.000000 0.005766 19.74394 -0.00000 6.92681 0.031384 -0.000000 0.004879 9.80439 8.02780 6.92681 0.031384 -0.000000 0.004879 10.77646 -0.00000 11.66093 -0.008890 -0.000000 -0.010453 0.83691 8.02780 11.66093 -0.008890 -0.000000 -0.010453 14.70535 3.94442 7.16388 -0.003842 -0.002099 -0.009530 14.70535 12.11118 7.16388 -0.003842 0.002099 -0.009530 4.76580 11.97222 7.16388 -0.003842 -0.002099 -0.009530 4.76580 4.08338 7.16388 -0.003842 0.002099 -0.009530 9.97938 3.33800 6.45765 0.018053 -0.003752 -0.004411 9.97938 12.71760 6.45765 0.018053 0.003752 -0.004411 0.03983 11.36580 6.45765 0.018053 -0.003752 -0.004411 0.03983 4.68980 6.45765 0.018053 0.003752 -0.004411 10.81984 4.49965 10.95701 0.012431 -0.004670 -0.005524 10.81984 11.55595 10.95701 0.012431 0.004670 -0.005524 0.88029 12.52745 10.95701 0.012431 -0.004670 -0.005524 0.88029 3.52815 10.95701 0.012431 0.004670 -0.005524 ----------------------------------------------------------------------------------- total drift: 0.066565 0.000000 0.081296 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0377619107 eV energy without entropy= -1361.0377619107 energy(sigma->0) = -1361.03776191 d Force = 0.1296983E-03[-0.110E-03, 0.369E-03] d Energy = 0.1765188E-03-0.468E-04 d Force =-0.8387061E+01[-0.839E+01,-0.839E+01] d Ewald =-0.8387061E+01-0.319E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2022411E-02 (-0.5619591E-01) number of electron 1120.0000043 magnetization augmentation part 69.8497115 magnetization free energy = -0.134285305574E+04 energy without entropy= -0.134285305574E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1186631E-02 (-0.1378375E-02) number of electron 1120.0000043 magnetization augmentation part 69.8512284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9660 0.9660 free energy = -0.134285424237E+04 energy without entropy= -0.134285424237E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7237536E-04 (-0.3037413E-04) number of electron 1120.0000043 magnetization augmentation part 69.8503229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 1.0319 1.7293 free energy = -0.134285417000E+04 energy without entropy= -0.134285417000E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1021023E-04 (-0.2263548E-04) number of electron 1120.0000043 magnetization augmentation part 69.8495862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2984 2.0334 0.9309 0.9309 free energy = -0.134285415979E+04 energy without entropy= -0.134285415979E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1904395E-05 (-0.3345668E-05) number of electron 1120.0000043 magnetization augmentation part 69.8495862 magnetization free energy = -0.134285416169E+04 energy without entropy= -0.134285416169E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5382 2 -38.5382 3 -39.5874 4 -39.5874 5 -39.1903 6 -39.1903 7 -39.5550 8 -39.5550 9 -38.3002 10 -38.3002 11 -38.3002 12 -38.3002 13 -39.8077 14 -39.8077 15 -39.8077 16 -39.8077 17 -98.0337 18 -98.0337 19 -98.0337 20 -98.0337 21 -98.9886 22 -98.9886 23 -98.9886 24 -98.9886 25 -98.9443 26 -98.9443 27 -98.9443 28 -98.9443 29 -97.7911 30 -97.7911 31 -97.7911 32 -97.7911 33 -95.3652 34 -95.3652 35 -95.3652 36 -95.3652 37 -96.5924 38 -96.5924 39 -97.2539 40 -97.2539 41 -97.9518 42 -97.9518 43 -98.0001 44 -98.0001 45 -96.5856 46 -96.5856 47 -96.5856 48 -96.5856 49 -77.2584 50 -77.2584 51 -77.2584 52 -77.2584 53 -77.5592 54 -77.5592 55 -77.5592 56 -77.5592 57 -77.4016 58 -77.4016 59 -77.4016 60 -77.4016 61 -77.7839 62 -77.7839 63 -77.7839 64 -77.7839 65 -79.2873 66 -79.2873 67 -77.6709 68 -77.6709 69 -77.6709 70 -77.6709 71 -78.9925 72 -78.9925 73 -78.9925 74 -78.9925 75 -78.4311 76 -78.4311 77 -78.4311 78 -78.4311 79 -78.2162 80 -78.2162 81 -78.2162 82 -78.2162 83 -78.4284 84 -78.4284 85 -78.4284 86 -78.4284 87 -78.6132 88 -78.6132 89 -78.6132 90 -78.6132 91 -78.5527 92 -78.5527 93 -78.5527 94 -78.5527 95 -77.6309 96 -77.6309 97 -77.6309 98 -77.6309 99 -77.5516 100 -77.5516 101 -77.5516 102 -77.5516 103 -78.7240 104 -78.7240 105 -78.7240 106 -78.7240 107 -78.7143 108 -78.7143 109 -78.7143 110 -78.7143 111 -77.2385 112 -77.2385 113 -77.2385 114 -77.2385 115 -80.1835 116 -80.1835 117 -79.1980 118 -79.1980 119 -78.1928 120 -78.1928 121 -78.8152 122 -78.8152 123 -78.6447 124 -78.6447 125 -78.6447 126 -78.6447 127 -79.4024 128 -79.4024 129 -79.4024 130 -79.4024 131 -79.8138 132 -79.8138 133 -79.8138 134 -79.8138 135 -78.4049 136 -78.4049 137 -78.4049 138 -78.4049 139 -78.5749 140 -78.5749 141 -78.5749 142 -78.5749 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-0.003182 9.29141 14.21457 7.54980 -0.011470 -0.017314 -0.003182 19.23096 9.86883 7.54980 -0.011470 0.017314 -0.003182 19.23096 6.18677 7.54980 -0.011470 -0.017314 -0.003182 10.32074 2.01313 4.92509 0.011795 -0.000298 0.008460 10.32074 14.04247 4.92509 0.011795 0.000298 0.008460 0.38119 10.04093 4.92509 0.011795 -0.000298 0.008460 0.38119 6.01467 4.92509 0.011795 0.000298 0.008460 5.96243 2.93826 5.86511 0.004011 -0.002272 -0.001477 5.96243 13.11734 5.86511 0.004011 0.002272 -0.001477 15.90198 10.96606 5.86511 0.004011 -0.002272 -0.001477 15.90198 5.08954 5.86511 0.004011 0.002272 -0.001477 13.50928 2.59572 8.06613 0.006803 -0.005660 -0.005684 13.50928 13.45988 8.06613 0.006803 0.005660 -0.005684 3.56973 10.62352 8.06613 0.006803 -0.005660 -0.005684 3.56973 5.43208 8.06613 0.006803 0.005660 -0.005684 17.43847 -0.00000 10.37104 -0.005987 0.000000 0.005521 7.49892 8.02780 10.37104 -0.005987 0.000000 0.005521 8.70184 -0.00000 13.17944 0.004861 0.000000 0.010556 18.64139 8.02780 13.17944 0.004861 0.000000 0.010556 9.83401 -0.00000 14.29354 -0.002978 0.000000 0.004912 19.77356 8.02780 14.29354 -0.002978 0.000000 0.004912 8.34296 -0.00000 3.51935 -0.001201 0.000000 -0.008566 18.28251 8.02780 3.51935 -0.001201 0.000000 -0.008566 11.95900 -0.00000 8.60122 -0.010700 0.000000 -0.002231 2.01945 8.02780 8.60122 -0.010700 0.000000 -0.002231 7.61131 -0.00000 4.89839 -0.004543 0.000000 0.005836 17.55086 8.02780 4.89839 -0.004543 0.000000 0.005836 11.85078 -0.00000 7.05019 -0.009235 0.000000 0.010901 1.91123 8.02780 7.05019 -0.009235 0.000000 0.010901 18.82611 -0.00000 9.51319 -0.005994 0.000000 0.012675 8.88656 8.02780 9.51319 -0.005994 0.000000 0.012675 0.77627 -0.00000 4.21196 -0.000099 0.000000 -0.000356 10.71582 8.02780 4.21196 -0.000099 0.000000 -0.000356 0.53486 -0.00000 9.55536 -0.005149 0.000000 -0.016204 10.47441 8.02780 9.55536 -0.005149 0.000000 -0.016204 19.07103 -0.00000 4.29494 -0.001119 0.000000 -0.002251 9.13148 8.02780 4.29494 -0.001119 0.000000 -0.002251 4.55093 2.72493 9.44952 0.008029 0.001780 -0.004057 4.55093 13.33067 9.44952 0.008029 -0.001780 -0.004057 14.49048 10.75273 9.44952 0.008029 0.001780 -0.004057 14.49048 5.30287 9.44952 0.008029 -0.001780 -0.004057 15.10067 2.73453 4.76006 -0.007643 0.000971 0.001897 15.10067 13.32107 4.76006 -0.007643 -0.000971 0.001897 5.16112 10.76233 4.76006 -0.007643 0.000971 0.001897 5.16112 5.29327 4.76006 -0.007643 -0.000971 0.001897 6.16796 2.67258 9.16614 0.002618 -0.005494 0.002192 6.16796 13.38302 9.16614 0.002618 0.005494 0.002192 16.10751 10.70038 9.16614 0.002618 -0.005494 0.002192 16.10751 5.35522 9.16614 0.002618 0.005494 0.002192 13.70112 2.15787 5.22013 -0.002247 0.001173 0.001561 13.70112 13.89773 5.22013 -0.002247 -0.001173 0.001561 3.76157 10.18567 5.22013 -0.002247 0.001173 0.001561 3.76157 5.86993 5.22013 -0.002247 -0.001173 0.001561 7.41525 5.25981 4.67733 -0.009013 0.007235 -0.004662 7.41525 10.79579 4.67733 -0.009013 -0.007235 -0.004662 17.35480 13.28761 4.67733 -0.009013 0.007235 -0.004662 17.35480 2.76799 4.67733 -0.009013 -0.007235 -0.004662 9.12545 6.16615 12.26310 0.000178 -0.000898 0.002899 9.12545 9.88945 12.26310 0.000178 0.000898 0.002899 19.06500 14.19395 12.26310 0.000178 -0.000898 0.002899 19.06500 1.86165 12.26310 0.000178 0.000898 0.002899 6.96470 5.58021 3.20969 -0.003381 0.013614 0.008611 6.96470 10.47539 3.20969 -0.003381 -0.013614 0.008611 16.90425 13.60801 3.20969 -0.003381 0.013614 0.008611 16.90425 2.44759 3.20969 -0.003381 -0.013614 0.008611 10.64724 6.71335 12.20371 0.006138 0.000944 0.000532 10.64724 9.34225 12.20371 0.006138 -0.000944 0.000532 0.70769 14.74115 12.20371 0.006138 0.000944 0.000532 0.70769 1.31445 12.20371 0.006138 -0.000944 0.000532 8.66152 1.98048 8.33433 0.001274 -0.006112 -0.005562 8.66152 14.07512 8.33433 0.001274 0.006112 -0.005562 18.60107 10.00828 8.33433 0.001274 -0.006112 -0.005562 18.60107 6.04732 8.33433 0.001274 0.006112 -0.005562 11.18124 1.53156 4.87367 -0.014096 0.012253 0.004594 11.18124 14.52404 4.87367 -0.014096 -0.012253 0.004594 1.24169 9.55936 4.87367 -0.014096 0.012253 0.004594 1.24169 6.49624 4.87367 -0.014096 -0.012253 0.004594 9.97886 1.18970 7.84113 0.010567 -0.010983 0.007564 9.97886 14.86590 7.84113 0.010567 0.010983 0.007564 0.03931 9.21750 7.84113 0.010567 -0.010983 0.007564 0.03931 6.83810 7.84113 0.010567 0.010983 0.007564 9.63063 1.30105 4.84952 -0.011338 -0.005889 -0.003092 9.63063 14.75455 4.84952 -0.011338 0.005889 -0.003092 19.57018 9.32885 4.84952 -0.011338 -0.005889 -0.003092 19.57018 6.72675 4.84952 -0.011338 0.005889 -0.003092 5.98102 1.94986 5.90425 0.000531 0.006157 0.000455 5.98102 14.10574 5.90425 0.000531 -0.006157 0.000455 15.92057 9.97766 5.90425 0.000531 0.006157 0.000455 15.92057 6.07794 5.90425 0.000531 -0.006157 0.000455 13.94874 1.76900 8.39387 0.001746 -0.003244 0.000826 13.94874 14.28660 8.39387 0.001746 0.003244 0.000826 4.00919 9.79680 8.39387 0.001746 -0.003244 0.000826 4.00919 6.25880 8.39387 0.001746 0.003244 0.000826 6.89543 3.27727 5.92605 0.000410 0.000899 -0.006872 6.89543 12.77833 5.92605 0.000410 -0.000899 -0.006872 16.83498 11.30507 5.92605 0.000410 0.000899 -0.006872 16.83498 4.75053 5.92605 0.000410 -0.000899 -0.006872 12.91037 2.84945 8.84071 0.001423 -0.003156 0.000477 12.91037 13.20615 8.84071 0.001423 0.003156 0.000477 2.97082 10.87725 8.84071 0.001423 -0.003156 0.000477 2.97082 5.17835 8.84071 0.001423 0.003156 0.000477 16.50213 -0.00000 10.05789 0.012315 0.000000 0.003122 6.56258 8.02780 10.05789 0.012315 0.000000 0.003122 17.45602 -0.00000 11.36032 0.009785 0.000000 -0.010506 7.51647 8.02780 11.36032 0.009785 0.000000 -0.010506 19.74426 -0.00000 6.92716 0.027836 0.000000 0.002188 9.80471 8.02780 6.92716 0.027836 0.000000 0.002188 10.77609 -0.00000 11.66138 0.003874 0.000000 -0.010224 0.83654 8.02780 11.66138 0.003874 0.000000 -0.010224 14.70549 3.94420 7.16403 -0.006543 -0.005251 -0.010410 14.70549 12.11140 7.16403 -0.006543 0.005251 -0.010410 4.76594 11.97200 7.16403 -0.006543 -0.005251 -0.010410 4.76594 4.08360 7.16403 -0.006543 0.005251 -0.010410 9.97914 3.33810 6.45796 0.018990 -0.006856 -0.005008 9.97914 12.71750 6.45796 0.018990 0.006856 -0.005008 0.03959 11.36590 6.45796 0.018990 -0.006856 -0.005008 0.03959 4.68970 6.45796 0.018990 0.006856 -0.005008 10.81975 4.49932 10.95614 0.010058 -0.004653 -0.004250 10.81975 11.55628 10.95614 0.010058 0.004653 -0.004250 0.88020 12.52712 10.95614 0.010058 -0.004653 -0.004250 0.88020 3.52848 10.95614 0.010058 0.004653 -0.004250 ----------------------------------------------------------------------------------- total drift: 0.037267 0.000000 0.047137 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0388663772 eV energy without entropy= -1361.0388663772 energy(sigma->0) = -1361.03886638 d Force = 0.1047052E-02[ 0.622E-03, 0.147E-02] d Energy = 0.1104466E-02-0.574E-04 d Force =-0.1861135E+02[-0.186E+02,-0.186E+02] d Ewald =-0.1861134E+02-0.720E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001104 1 .order -0.001047 -0.001472 -0.000622 (g-gl).g = 0.435E-02 g.g = 0.435E-02 gl.gl = 0.556E-02 g(Force) = 0.435E-02 g(Stress)= 0.000E+00 ortho =-0.581E-03 gamma = 0.78307 trial = 0.37830 opt step = 0.55243 (harmonic = 0.65559) maximal distance =0.00397866 next E = -1361.039015 (d E = -0.00125) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.9901321E-03 (-0.1185082E-01) number of electron 1120.0000043 magnetization augmentation part 69.8496665 magnetization free energy = -0.134285316965E+04 energy without entropy= -0.134285316965E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2527274E-03 (-0.2920197E-03) number of electron 1120.0000043 magnetization augmentation part 69.8503573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9797 0.9797 free energy = -0.134285342238E+04 energy without entropy= -0.134285342238E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1371182E-04 (-0.5864009E-05) number of electron 1120.0000043 magnetization augmentation part 69.8499538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 1.0185 1.7776 free energy = -0.134285340867E+04 energy without entropy= -0.134285340867E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1136141E-05 (-0.4022449E-05) number of electron 1120.0000043 magnetization augmentation part 69.8499538 magnetization free energy = -0.134285340981E+04 energy without entropy= -0.134285340981E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5373 2 -38.5373 3 -39.5864 4 -39.5864 5 -39.1912 6 -39.1912 7 -39.5558 8 -39.5558 9 -38.2997 10 -38.2997 11 -38.2997 12 -38.2997 13 -39.8077 14 -39.8077 15 -39.8077 16 -39.8077 17 -98.0338 18 -98.0338 19 -98.0338 20 -98.0338 21 -98.9890 22 -98.9890 23 -98.9890 24 -98.9890 25 -98.9450 26 -98.9450 27 -98.9450 28 -98.9450 29 -97.7903 30 -97.7903 31 -97.7903 32 -97.7903 33 -95.3651 34 -95.3651 35 -95.3651 36 -95.3651 37 -96.5923 38 -96.5923 39 -97.2533 40 -97.2533 41 -97.9526 42 -97.9526 43 -97.9996 44 -97.9996 45 -96.5866 46 -96.5866 47 -96.5866 48 -96.5866 49 -77.2584 50 -77.2584 51 -77.2584 52 -77.2584 53 -77.5576 54 -77.5576 55 -77.5576 56 -77.5576 57 -77.4035 58 -77.4035 59 -77.4035 60 -77.4035 61 -77.7836 62 -77.7836 63 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6.34255 5.38898 7.25745 0.008970 -0.008733 0.013620 6.34255 10.66662 7.25745 0.008970 0.008733 0.013620 16.28210 13.41678 7.25745 0.008970 -0.008733 0.013620 16.28210 2.63882 7.25745 0.008970 0.008733 0.013620 13.24128 5.30496 6.82762 -0.007743 0.003940 0.005957 13.24128 10.75064 6.82762 -0.007743 -0.003940 0.005957 3.30173 13.33276 6.82762 -0.007743 0.003940 0.005957 3.30173 2.72284 6.82762 -0.007743 -0.003940 0.005957 14.09693 2.78022 11.63585 -0.036764 -0.005543 -0.011521 14.09693 13.27538 11.63585 -0.036764 0.005543 -0.011521 4.15738 10.80802 11.63585 -0.036764 -0.005543 -0.011521 4.15738 5.24758 11.63585 -0.036764 0.005543 -0.011521 8.52023 -0.00000 4.47586 0.016782 0.000000 0.025268 18.45978 8.02780 4.47586 0.016782 0.000000 0.025268 11.30523 -0.00000 7.87482 0.016936 0.000000 0.014748 1.36568 8.02780 7.87482 0.016936 -0.000000 0.014748 19.65349 -0.00000 8.95012 0.029831 0.000000 0.021469 9.71394 8.02780 8.95012 0.029831 0.000000 0.021469 19.87267 -0.00000 4.83763 -0.003310 0.000000 -0.002185 9.93312 8.02780 4.83763 -0.003310 0.000000 -0.002185 5.28970 3.04636 8.85553 -0.006263 -0.001117 0.010418 5.28970 13.00924 8.85553 -0.006263 0.001117 0.010418 15.22925 11.07416 8.85553 -0.006263 -0.001117 0.010418 15.22925 4.98144 8.85553 -0.006263 0.001117 0.010418 14.24277 2.97750 5.20410 0.003820 0.000208 -0.000440 14.24277 13.07810 5.20410 0.003820 -0.000208 -0.000440 4.30322 11.00530 5.20410 0.003820 0.000208 -0.000440 4.30322 5.05030 5.20410 0.003820 -0.000208 -0.000440 6.73692 5.74375 4.14019 0.015604 0.007590 -0.004884 6.73692 10.31185 4.14019 0.015604 -0.007590 -0.004884 16.67647 13.77155 4.14019 0.015604 0.007590 -0.004884 16.67647 2.28405 4.14019 0.015604 -0.007590 -0.004884 10.00921 6.16082 11.72381 -0.010350 -0.011451 -0.019098 10.00921 9.89478 11.72381 -0.010350 0.011451 -0.019098 0.06966 14.18862 11.72381 -0.010350 -0.011451 -0.019098 0.06966 1.86698 11.72381 -0.010350 0.011451 -0.019098 9.29148 1.84087 7.55002 -0.013651 0.024061 -0.012479 9.29148 14.21473 7.55002 -0.013651 -0.024061 -0.012479 19.23103 9.86867 7.55002 -0.013651 0.024061 -0.012479 19.23103 6.18693 7.55002 -0.013651 -0.024061 -0.012479 10.32055 2.01318 4.92500 0.008409 0.002627 0.010383 10.32055 14.04242 4.92500 0.008409 -0.002627 0.010383 0.38100 10.04098 4.92500 0.008409 0.002627 0.010383 0.38100 6.01462 4.92500 0.008409 -0.002627 0.010383 5.96220 2.93849 5.86488 0.008220 -0.006632 -0.001019 5.96220 13.11711 5.86488 0.008220 0.006632 -0.001019 15.90175 10.96629 5.86488 0.008220 -0.006632 -0.001019 15.90175 5.08931 5.86488 0.008220 0.006632 -0.001019 13.50921 2.59549 8.06629 0.016142 -0.006089 -0.019869 13.50921 13.46011 8.06629 0.016142 0.006089 -0.019869 3.56966 10.62329 8.06629 0.016142 -0.006089 -0.019869 3.56966 5.43231 8.06629 0.016142 0.006089 -0.019869 17.43912 -0.00000 10.37105 -0.009204 0.000000 0.014521 7.49957 8.02780 10.37105 -0.009204 0.000000 0.014521 8.70181 -0.00000 13.17931 0.008275 0.000000 0.012457 18.64136 8.02780 13.17931 0.008275 -0.000000 0.012457 9.83409 -0.00000 14.29354 -0.003783 0.000000 0.006322 19.77364 8.02780 14.29354 -0.003783 0.000000 0.006322 8.34283 -0.00000 3.51978 -0.004250 0.000000 -0.023094 18.28238 8.02780 3.51978 -0.004250 0.000000 -0.023094 11.95902 -0.00000 8.60177 -0.013996 0.000000 -0.007061 2.01947 8.02780 8.60177 -0.013996 0.000000 -0.007061 7.61128 -0.00000 4.89870 -0.006215 -0.000000 0.005829 17.55083 8.02780 4.89870 -0.006215 -0.000000 0.005829 11.85086 -0.00000 7.05068 -0.003322 0.000000 0.003681 1.91131 8.02780 7.05068 -0.003322 0.000000 0.003681 18.82659 -0.00000 9.51352 -0.008009 -0.000000 0.012226 8.88704 8.02780 9.51352 -0.008009 -0.000000 0.012226 0.77630 -0.00000 4.21193 -0.000940 -0.000000 0.000036 10.71585 8.02780 4.21193 -0.000940 0.000000 0.000036 0.53546 -0.00000 9.55529 -0.016256 0.000000 -0.025272 10.47501 8.02780 9.55529 -0.016256 0.000000 -0.025272 19.07099 -0.00000 4.29504 0.000389 -0.000000 -0.001369 9.13144 8.02780 4.29504 0.000389 -0.000000 -0.001369 4.55094 2.72506 9.44940 0.012849 0.003536 -0.007539 4.55094 13.33054 9.44940 0.012849 -0.003536 -0.007539 14.49049 10.75286 9.44940 0.012849 0.003536 -0.007539 14.49049 5.30274 9.44940 0.012849 -0.003536 -0.007539 15.10042 2.73413 4.76034 -0.010528 0.002132 0.003175 15.10042 13.32147 4.76034 -0.010528 -0.002132 0.003175 5.16087 10.76193 4.76034 -0.010528 0.002132 0.003175 5.16087 5.29367 4.76034 -0.010528 -0.002132 0.003175 6.16815 2.67271 9.16587 0.000309 -0.004637 0.002067 6.16815 13.38289 9.16587 0.000309 0.004637 0.002067 16.10770 10.70051 9.16587 0.000309 -0.004637 0.002067 16.10770 5.35509 9.16587 0.000309 0.004637 0.002067 13.70086 2.15778 5.22045 -0.003836 -0.000278 0.001544 13.70086 13.89782 5.22045 -0.003836 0.000278 0.001544 3.76131 10.18558 5.22045 -0.003836 -0.000278 0.001544 3.76131 5.87002 5.22045 -0.003836 0.000278 0.001544 7.41504 5.26046 4.67749 -0.012954 0.010604 -0.007996 7.41504 10.79514 4.67749 -0.012954 -0.010604 -0.007996 17.35459 13.28826 4.67749 -0.012954 0.010604 -0.007996 17.35459 2.76734 4.67749 -0.012954 -0.010604 -0.007996 9.12571 6.16600 12.26274 0.000888 -0.000445 0.002000 9.12571 9.88960 12.26274 0.000888 0.000445 0.002000 19.06526 14.19380 12.26274 0.000888 -0.000445 0.002000 19.06526 1.86180 12.26274 0.000888 0.000445 0.002000 6.96438 5.58146 3.20991 -0.005123 0.014716 0.014537 6.96438 10.47414 3.20991 -0.005123 -0.014716 0.014537 16.90393 13.60926 3.20991 -0.005123 0.014716 0.014537 16.90393 2.44634 3.20991 -0.005123 -0.014716 0.014537 10.64733 6.71317 12.20314 0.012238 0.006125 0.005006 10.64733 9.34243 12.20314 0.012238 -0.006125 0.005006 0.70778 14.74097 12.20314 0.012238 0.006125 0.005006 0.70778 1.31463 12.20314 0.012238 -0.006125 0.005006 8.66156 1.98023 8.33434 -0.001333 -0.005691 -0.001175 8.66156 14.07537 8.33434 -0.001333 0.005691 -0.001175 18.60111 10.00803 8.33434 -0.001333 -0.005691 -0.001175 18.60111 6.04757 8.33434 -0.001333 0.005691 -0.001175 11.18093 1.53160 4.87386 -0.009536 0.010324 0.004041 11.18093 14.52400 4.87386 -0.009536 -0.010324 0.004041 1.24138 9.55940 4.87386 -0.009536 0.010324 0.004041 1.24138 6.49620 4.87386 -0.009536 -0.010324 0.004041 9.97893 1.18979 7.84124 0.015923 -0.016653 0.010552 9.97893 14.86581 7.84124 0.015923 0.016653 0.010552 0.03938 9.21759 7.84124 0.015923 -0.016653 0.010552 0.03938 6.83801 7.84124 0.015923 0.016653 0.010552 9.63050 1.30107 4.84964 -0.012464 -0.006488 -0.003482 9.63050 14.75453 4.84964 -0.012464 0.006488 -0.003482 19.57005 9.32887 4.84964 -0.012464 -0.006488 -0.003482 19.57005 6.72673 4.84964 -0.012464 0.006488 -0.003482 5.98087 1.94999 5.90411 0.000195 0.009718 0.000147 5.98087 14.10561 5.90411 0.000195 -0.009718 0.000147 15.92042 9.97779 5.90411 0.000195 0.009718 0.000147 15.92042 6.07781 5.90411 0.000195 -0.009718 0.000147 13.94894 1.76884 8.39374 0.001632 -0.004334 0.002478 13.94894 14.28676 8.39374 0.001632 0.004334 0.002478 4.00939 9.79664 8.39374 0.001632 -0.004334 0.002478 4.00939 6.25896 8.39374 0.001632 0.004334 0.002478 6.89529 3.27745 5.92563 -0.002441 -0.000124 -0.006744 6.89529 12.77815 5.92563 -0.002441 0.000124 -0.006744 16.83484 11.30525 5.92563 -0.002441 -0.000124 -0.006744 16.83484 4.75035 5.92563 -0.002441 0.000124 -0.006744 12.91050 2.84913 8.84047 -0.005731 -0.000560 0.010217 12.91050 13.20647 8.84047 -0.005731 0.000560 0.010217 2.97095 10.87693 8.84047 -0.005731 -0.000560 0.010217 2.97095 5.17867 8.84047 -0.005731 0.000560 0.010217 16.50275 -0.00000 10.05793 0.013794 0.000000 0.003013 6.56320 8.02780 10.05793 0.013794 0.000000 0.003013 17.45660 -0.00000 11.36052 0.009636 0.000000 -0.018419 7.51705 8.02780 11.36052 0.009636 0.000000 -0.018419 19.74440 -0.00000 6.92732 0.026052 0.000000 0.000826 9.80485 8.02780 6.92732 0.026052 -0.000000 0.000826 10.77592 -0.00000 11.66159 0.009864 0.000000 -0.009994 0.83637 8.02780 11.66159 0.009864 -0.000000 -0.009994 14.70556 3.94410 7.16409 -0.007791 -0.006899 -0.010720 14.70556 12.11150 7.16409 -0.007791 0.006899 -0.010720 4.76601 11.97190 7.16409 -0.007791 -0.006899 -0.010720 4.76601 4.08370 7.16409 -0.007791 0.006899 -0.010720 9.97903 3.33815 6.45810 0.019423 -0.008288 -0.005369 9.97903 12.71745 6.45810 0.019423 0.008288 -0.005369 0.03948 11.36595 6.45810 0.019423 -0.008288 -0.005369 0.03948 4.68965 6.45810 0.019423 0.008288 -0.005369 10.81971 4.49916 10.95574 0.008900 -0.004682 -0.003650 10.81971 11.55644 10.95574 0.008900 0.004682 -0.003650 0.88016 12.52696 10.95574 0.008900 -0.004682 -0.003650 0.88016 3.52864 10.95574 0.008900 0.004682 -0.003650 ----------------------------------------------------------------------------------- total drift: 0.029730 0.000000 0.056140 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0390449297 eV energy without entropy= -1361.0390449297 energy(sigma->0) = -1361.03904493 d Force = 0.1519360E-03[ 0.173E-04, 0.287E-03] d Energy = 0.1785525E-03-0.266E-04 d Force =-0.8565367E+01[-0.856E+01,-0.857E+01] d Ewald =-0.8565366E+01-0.885E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2048961E-02 (-0.5646519E-01) number of electron 1120.0000043 magnetization augmentation part 69.8542951 magnetization free energy = -0.134285135971E+04 energy without entropy= -0.134285135971E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1190972E-02 (-0.1385504E-02) number of electron 1120.0000043 magnetization augmentation part 69.8531463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0080 1.0080 free energy = -0.134285255068E+04 energy without entropy= -0.134285255068E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8077710E-04 (-0.3602904E-04) number of electron 1120.0000043 magnetization augmentation part 69.8534294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4054 1.0144 1.7965 free energy = -0.134285246990E+04 energy without entropy= -0.134285246990E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3631867E-05 (-0.2488318E-04) number of electron 1120.0000043 magnetization augmentation part 69.8536447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2946 2.0515 0.9161 0.9161 free energy = -0.134285246627E+04 energy without entropy= -0.134285246627E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4749309E-06 (-0.3349876E-05) number of electron 1120.0000043 magnetization augmentation part 69.8536447 magnetization free energy = -0.134285246580E+04 energy without entropy= -0.134285246580E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5370 2 -38.5370 3 -39.5856 4 -39.5856 5 -39.1925 6 -39.1925 7 -39.5558 8 -39.5558 9 -38.2997 10 -38.2997 11 -38.2997 12 -38.2997 13 -39.8086 14 -39.8086 15 -39.8086 16 -39.8086 17 -98.0331 18 -98.0331 19 -98.0331 20 -98.0331 21 -98.9879 22 -98.9879 23 -98.9879 24 -98.9879 25 -98.9473 26 -98.9473 27 -98.9472 28 -98.9472 29 -97.7865 30 -97.7865 31 -97.7865 32 -97.7865 33 -95.3649 34 -95.3649 35 -95.3649 36 -95.3649 37 -96.5923 38 -96.5923 39 -97.2531 40 -97.2531 41 -97.9533 42 -97.9533 43 -97.9987 44 -97.9987 45 -96.5870 46 -96.5870 47 -96.5870 48 -96.5870 49 -77.2558 50 -77.2558 51 -77.2558 52 -77.2558 53 -77.5531 54 -77.5531 55 -77.5531 56 -77.5531 57 -77.4030 58 -77.4030 59 -77.4030 60 -77.4030 61 -77.7814 62 -77.7814 63 -77.7814 64 -77.7814 65 -79.2882 66 -79.2882 67 -77.6711 68 -77.6711 69 -77.6711 70 -77.6711 71 -78.9902 72 -78.9902 73 -78.9902 74 -78.9902 75 -78.4305 76 -78.4305 77 -78.4305 78 -78.4305 79 -78.2186 80 -78.2186 81 -78.2186 82 -78.2186 83 -78.4338 84 -78.4338 85 -78.4338 86 -78.4338 87 -78.6101 88 -78.6101 89 -78.6101 90 -78.6101 91 -78.5558 92 -78.5558 93 -78.5558 94 -78.5558 95 -77.6303 96 -77.6303 97 -77.6303 98 -77.6303 99 -77.5536 100 -77.5536 101 -77.5536 102 -77.5536 103 -78.7244 104 -78.7244 105 -78.7244 106 -78.7244 107 -78.7170 108 -78.7170 109 -78.7170 110 -78.7170 111 -77.2345 112 -77.2345 113 -77.2345 114 -77.2345 115 -80.1871 116 -80.1871 117 -79.2015 118 -79.2015 119 -78.1910 120 -78.1910 121 -78.8128 122 -78.8128 123 -78.6453 124 -78.6453 125 -78.6453 126 -78.6453 127 -79.4044 128 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0.00000 0.00000 0.00000 0.00000 vdW -19.20591 -21.79271 -16.81862 0.00000 -0.00000 -0.32930 ------------------------------------------------------------------------------------- Total -13.00647 7.12904 -5.93568 0.00000 0.00000 0.21901 in kB -2.56039 1.40339 -1.16847 0.00000 0.00000 0.04311 external pressure = -0.78 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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12.07055 13.05866 10.22603 0.002269 -0.015408 0.006535 2.13100 11.02474 10.22603 0.002269 0.015408 0.006535 2.13100 5.03086 10.22603 0.002269 -0.015408 0.006535 6.34232 5.38929 7.25704 0.004260 -0.007677 0.013999 6.34232 10.66631 7.25704 0.004260 0.007677 0.013999 16.28187 13.41709 7.25704 0.004260 -0.007677 0.013999 16.28187 2.63851 7.25704 0.004260 0.007677 0.013999 13.24138 5.30456 6.82802 -0.012123 0.004989 0.002844 13.24138 10.75104 6.82802 -0.012123 -0.004989 0.002844 3.30183 13.33236 6.82802 -0.012123 0.004989 0.002844 3.30183 2.72324 6.82802 -0.012123 -0.004989 0.002844 14.09632 2.78020 11.63610 -0.005161 0.005295 -0.015841 14.09632 13.27540 11.63610 -0.005161 -0.005295 -0.015841 4.15677 10.80800 11.63610 -0.005161 0.005295 -0.015841 4.15677 5.24760 11.63610 -0.005161 -0.005295 -0.015841 8.52019 -0.00000 4.47661 0.007886 -0.000000 0.007517 18.45974 8.02780 4.47661 0.007886 -0.000000 0.007517 11.30591 -0.00000 7.87566 -0.016063 -0.000000 0.015354 1.36636 8.02780 7.87566 -0.016063 -0.000000 0.015354 19.65451 -0.00000 8.95045 -0.010414 -0.000000 0.008474 9.71496 8.02780 8.95045 -0.010414 -0.000000 0.008474 19.87268 -0.00000 4.83766 -0.001766 -0.000000 -0.001708 9.93313 8.02780 4.83766 -0.001766 -0.000000 -0.001708 5.28987 3.04700 8.85546 0.007874 -0.001009 0.008253 5.28987 13.00860 8.85546 0.007874 0.001009 0.008253 15.22942 11.07480 8.85546 0.007874 -0.001009 0.008253 15.22942 4.98080 8.85546 0.007874 0.001009 0.008253 14.24207 2.97738 5.20408 0.001694 -0.000375 0.001224 14.24207 13.07822 5.20408 0.001694 0.000375 0.001224 4.30252 11.00518 5.20408 0.001694 -0.000375 0.001224 4.30252 5.05042 5.20408 0.001694 0.000375 0.001224 6.73681 5.74633 4.14092 0.005565 0.014773 0.001600 6.73681 10.30927 4.14092 0.005565 -0.014773 0.001600 16.67636 13.77413 4.14092 0.005565 0.014773 0.001600 16.67636 2.28147 4.14092 0.005565 -0.014773 0.001600 10.00932 6.16075 11.72223 -0.003366 0.000720 -0.007105 10.00932 9.89485 11.72223 -0.003366 -0.000720 -0.007105 0.06977 14.18855 11.72223 -0.003366 0.000720 -0.007105 0.06977 1.86705 11.72223 -0.003366 -0.000720 -0.007105 9.29136 1.84104 7.55021 0.015623 -0.000306 -0.012593 9.29136 14.21456 7.55021 0.015623 0.000306 -0.012593 19.23091 9.86884 7.55021 0.015623 -0.000306 -0.012593 19.23091 6.18676 7.55021 0.015623 0.000306 -0.012593 10.32033 2.01334 4.92502 -0.022681 0.003211 0.010887 10.32033 14.04226 4.92502 -0.022681 -0.003211 0.010887 0.38078 10.04114 4.92502 -0.022681 0.003211 0.010887 0.38078 6.01446 4.92502 -0.022681 -0.003211 0.010887 5.96191 2.93882 5.86441 0.003653 -0.002371 -0.002352 5.96191 13.11678 5.86441 0.003653 0.002371 -0.002352 15.90146 10.96662 5.86441 0.003653 -0.002371 -0.002352 15.90146 5.08898 5.86441 0.003653 0.002371 -0.002352 13.50940 2.59491 8.06621 0.015035 -0.003756 -0.023182 13.50940 13.46069 8.06621 0.015035 0.003756 -0.023182 3.56985 10.62271 8.06621 0.015035 -0.003756 -0.023182 3.56985 5.43289 8.06621 0.015035 0.003756 -0.023182 17.44027 -0.00000 10.37137 0.007644 -0.000000 0.006311 7.50072 8.02780 10.37137 0.007644 -0.000000 0.006311 8.70190 -0.00000 13.17928 -0.004955 -0.000000 0.011317 18.64145 8.02780 13.17928 -0.004955 -0.000000 0.011317 9.83418 -0.00000 14.29365 -0.006869 -0.000000 -0.005158 19.77373 8.02780 14.29365 -0.006869 -0.000000 -0.005158 8.34248 -0.00000 3.52017 -0.000284 -0.000000 -0.004210 18.28203 8.02780 3.52017 -0.000284 -0.000000 -0.004210 11.95879 -0.00000 8.60274 0.002970 -0.000000 0.007977 2.01924 8.02780 8.60274 0.002970 -0.000000 0.007977 7.61110 -0.00000 4.89944 -0.002760 -0.000000 0.004862 17.55065 8.02780 4.89944 -0.002760 -0.000000 0.004862 11.85097 -0.00000 7.05177 0.010743 -0.000000 -0.011869 1.91142 8.02780 7.05177 0.010743 -0.000000 -0.011869 18.82741 -0.00000 9.51444 0.005394 -0.000000 0.002707 8.88786 8.02780 9.51444 0.005394 -0.000000 0.002707 0.77635 -0.00000 4.21187 -0.003222 -0.000000 0.000997 10.71590 8.02780 4.21187 -0.003222 -0.000000 0.000997 0.53636 -0.00000 9.55465 0.009359 -0.000000 -0.002846 10.47591 8.02780 9.55465 0.009359 -0.000000 -0.002846 19.07091 -0.00000 4.29521 0.000384 -0.000000 -0.001336 9.13136 8.02780 4.29521 0.000384 -0.000000 -0.001336 4.55120 2.72540 9.44900 0.009097 0.001258 -0.003205 4.55120 13.33020 9.44900 0.009097 -0.001258 -0.003205 14.49075 10.75320 9.44900 0.009097 0.001258 -0.003205 14.49075 5.30240 9.44900 0.009097 -0.001258 -0.003205 15.09972 2.73336 4.76097 -0.007063 0.001572 0.000599 15.09972 13.32224 4.76097 -0.007063 -0.001572 0.000599 5.16017 10.76116 4.76097 -0.007063 0.001572 0.000599 5.16017 5.29444 4.76097 -0.007063 -0.001572 0.000599 6.16854 2.67288 9.16535 -0.006699 -0.001763 0.001432 6.16854 13.38272 9.16535 -0.006699 0.001763 0.001432 16.10809 10.70068 9.16535 -0.006699 -0.001763 0.001432 16.10809 5.35492 9.16535 -0.006699 0.001763 0.001432 13.70026 2.15758 5.22113 -0.004772 -0.000205 0.001286 13.70026 13.89802 5.22113 -0.004772 0.000205 0.001286 3.76071 10.18538 5.22113 -0.004772 -0.000205 0.001286 3.76071 5.87022 5.22113 -0.004772 0.000205 0.001286 7.41436 5.26199 4.67765 -0.005614 0.007203 -0.002940 7.41436 10.79361 4.67765 -0.005614 -0.007203 -0.002940 17.35391 13.28979 4.67765 -0.005614 0.007203 -0.002940 17.35391 2.76581 4.67765 -0.005614 -0.007203 -0.002940 9.12625 6.16570 12.26205 0.001927 -0.000981 -0.001592 9.12625 9.88990 12.26205 0.001927 0.000981 -0.001592 19.06580 14.19350 12.26205 0.001927 -0.000981 -0.001592 19.06580 1.86210 12.26205 0.001927 0.000981 -0.001592 6.96363 5.58430 3.21065 -0.002410 0.013318 0.004585 6.96363 10.47130 3.21065 -0.002410 -0.013318 0.004585 16.90318 13.61210 3.21065 -0.002410 0.013318 0.004585 16.90318 2.44350 3.21065 -0.002410 -0.013318 0.004585 10.64775 6.71294 12.20210 0.002187 -0.004233 -0.004977 10.64775 9.34266 12.20210 0.002187 0.004233 -0.004977 0.70820 14.74074 12.20210 0.002187 -0.004233 -0.004977 0.70820 1.31486 12.20210 0.002187 0.004233 -0.004977 8.66161 1.97961 8.33435 -0.009226 -0.001798 0.007676 8.66161 14.07599 8.33435 -0.009226 0.001798 0.007676 18.60116 10.00741 8.33435 -0.009226 -0.001798 0.007676 18.60116 6.04819 8.33435 -0.009226 0.001798 0.007676 11.18012 1.53186 4.87431 0.012646 -0.001249 0.001917 11.18012 14.52374 4.87431 0.012646 0.001249 0.001917 1.24057 9.55966 4.87431 0.012646 -0.001249 0.001917 1.24057 6.49594 4.87431 0.012646 0.001249 0.001917 9.97938 1.18964 7.84167 -0.002433 0.001304 0.001661 9.97938 14.86596 7.84167 -0.002433 -0.001304 0.001661 0.03983 9.21744 7.84167 -0.002433 0.001304 0.001661 0.03983 6.83816 7.84167 -0.002433 -0.001304 0.001661 9.62999 1.30096 4.84982 -0.003387 0.003917 -0.002365 9.62999 14.75464 4.84982 -0.003387 -0.003917 -0.002365 19.56954 9.32876 4.84982 -0.003387 0.003917 -0.002365 19.56954 6.72684 4.84982 -0.003387 -0.003917 -0.002365 5.98056 1.95046 5.90384 0.000589 0.005035 0.000327 5.98056 14.10514 5.90384 0.000589 -0.005035 0.000327 15.92011 9.97826 5.90384 0.000589 0.005035 0.000327 15.92011 6.07734 5.90384 0.000589 -0.005035 0.000327 13.94936 1.76843 8.39353 0.003020 -0.007182 0.004417 13.94936 14.28717 8.39353 0.003020 0.007182 0.004417 4.00981 9.79623 8.39353 0.003020 -0.007182 0.004417 4.00981 6.25937 8.39353 0.003020 0.007182 0.004417 6.89495 3.27782 5.92465 0.002404 0.001897 -0.005454 6.89495 12.77778 5.92465 0.002404 -0.001897 -0.005454 16.83450 11.30562 5.92465 0.002404 0.001897 -0.005454 16.83450 4.74998 5.92465 0.002404 -0.001897 -0.005454 12.91063 2.84849 8.84019 -0.007411 0.000194 0.012624 12.91063 13.20711 8.84019 -0.007411 -0.000194 0.012624 2.97108 10.87629 8.84019 -0.007411 0.000194 0.012624 2.97108 5.17931 8.84019 -0.007411 -0.000194 0.012624 16.50427 -0.00000 10.05806 0.001951 -0.000000 -0.000033 6.56472 8.02780 10.05806 0.001951 -0.000000 -0.000033 17.45797 -0.00000 11.36057 0.008175 -0.000000 -0.007530 7.51842 8.02780 11.36057 0.008175 -0.000000 -0.007530 19.74521 -0.00000 6.92766 0.016848 -0.000000 -0.001140 9.80566 8.02780 6.92766 0.016848 -0.000000 -0.001140 10.77577 -0.00000 11.66181 0.023917 -0.000000 -0.006310 0.83622 8.02780 11.66181 0.023917 -0.000000 -0.006310 14.70555 3.94376 7.16402 -0.007192 -0.007223 -0.010133 14.70555 12.11184 7.16402 -0.007192 0.007223 -0.010133 4.76600 11.97156 7.16402 -0.007192 -0.007223 -0.010133 4.76600 4.08404 7.16402 -0.007192 0.007223 -0.010133 9.97920 3.33808 6.45828 0.013301 -0.006205 -0.004127 9.97920 12.71752 6.45828 0.013301 0.006205 -0.004127 0.03965 11.36588 6.45828 0.013301 -0.006205 -0.004127 0.03965 4.68972 6.45828 0.013301 0.006205 -0.004127 10.81980 4.49875 10.95485 0.006557 -0.004602 -0.002561 10.81980 11.55685 10.95485 0.006557 0.004602 -0.002561 0.88025 12.52655 10.95485 0.006557 -0.004602 -0.002561 0.88025 3.52905 10.95485 0.006557 0.004602 -0.002561 ----------------------------------------------------------------------------------- total drift: 0.023437 0.000000 0.049909 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0403073372 eV energy without entropy= -1361.0403073372 energy(sigma->0) = -1361.04030734 d Force = 0.1219734E-02[ 0.723E-03, 0.172E-02] d Energy = 0.1262408E-02-0.427E-04 d Force =-0.2328785E+02[-0.233E+02,-0.233E+02] d Ewald =-0.2328785E+02 0.536E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001262 1 .order -0.001220 -0.001717 -0.000723 (g-gl).g = 0.371E-02 g.g = 0.407E-02 gl.gl = 0.435E-02 g(Force) = 0.407E-02 g(Stress)= 0.000E+00 ortho = 0.996E-04 gamma = 0.85311 trial = 0.41312 opt step = 0.62898 (harmonic = 0.71366) maximal distance =0.00431107 next E = -1361.040502 (d E = -0.00146) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1243842E-02 (-0.1537134E-01) number of electron 1120.0000043 magnetization augmentation part 69.8558638 magnetization free energy = -0.134285122243E+04 energy without entropy= -0.134285122243E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3310477E-03 (-0.3802489E-03) number of electron 1120.0000043 magnetization augmentation part 69.8552071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0197 1.0197 free energy = -0.134285155348E+04 energy without entropy= -0.134285155348E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2007703E-04 (-0.9125097E-05) number of electron 1120.0000043 magnetization augmentation part 69.8553658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4296 1.0040 1.8553 free energy = -0.134285153340E+04 energy without entropy= -0.134285153340E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2346293E-05 (-0.6372257E-05) number of electron 1120.0000043 magnetization augmentation part 69.8553658 magnetization free energy = -0.134285153575E+04 energy without entropy= -0.134285153575E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5369 2 -38.5369 3 -39.5852 4 -39.5852 5 -39.1932 6 -39.1932 7 -39.5555 8 -39.5555 9 -38.2997 10 -38.2997 11 -38.2997 12 -38.2997 13 -39.8094 14 -39.8094 15 -39.8094 16 -39.8094 17 -98.0327 18 -98.0327 19 -98.0327 20 -98.0327 21 -98.9872 22 -98.9872 23 -98.9872 24 -98.9872 25 -98.9484 26 -98.9484 27 -98.9484 28 -98.9484 29 -97.7846 30 -97.7846 31 -97.7846 32 -97.7846 33 -95.3649 34 -95.3649 35 -95.3649 36 -95.3649 37 -96.5924 38 -96.5924 39 -97.2531 40 -97.2531 41 -97.9539 42 -97.9539 43 -97.9985 44 -97.9985 45 -96.5871 46 -96.5871 47 -96.5871 48 -96.5871 49 -77.2548 50 -77.2548 51 -77.2548 52 -77.2548 53 -77.5521 54 -77.5521 55 -77.5521 56 -77.5521 57 -77.4025 58 -77.4025 59 -77.4025 60 -77.4025 61 -77.7803 62 -77.7803 63 -77.7803 64 -77.7803 65 -79.2884 66 -79.2884 67 -77.6716 68 -77.6716 69 -77.6716 70 -77.6716 71 -78.9875 72 -78.9875 73 -78.9875 74 -78.9875 75 -78.4294 76 -78.4294 77 -78.4294 78 -78.4294 79 -78.2202 80 -78.2202 81 -78.2202 82 -78.2202 83 -78.4366 84 -78.4366 85 -78.4366 86 -78.4366 87 -78.6092 88 -78.6092 89 -78.6092 90 -78.6092 91 -78.5568 92 -78.5568 93 -78.5568 94 -78.5568 95 -77.6304 96 -77.6304 97 -77.6304 98 -77.6304 99 -77.5536 100 -77.5536 101 -77.5536 102 -77.5536 103 -78.7246 104 -78.7246 105 -78.7246 106 -78.7246 107 -78.7183 108 -78.7183 109 -78.7183 110 -78.7183 111 -77.2338 112 -77.2338 113 -77.2338 114 -77.2338 115 -80.1888 116 -80.1888 117 -79.2036 118 -79.2036 119 -78.1905 120 -78.1905 121 -78.8118 122 -78.8118 123 -78.6454 124 -78.6454 125 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76.95949 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.20863 -21.79707 -16.81755 -0.00000 0.00000 -0.32986 ------------------------------------------------------------------------------------- Total -12.86586 7.22981 -5.76544 0.00000 0.00000 0.22310 in kB -2.53271 1.42323 -1.13496 0.00000 0.00000 0.04392 external pressure = -0.75 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.04852 8.33435 -0.013492 -0.000225 0.012319 11.17969 1.53200 4.87454 0.024229 -0.007344 0.000752 11.17969 14.52360 4.87454 0.024229 0.007344 0.000752 1.24014 9.55980 4.87454 0.024229 -0.007344 0.000752 1.24014 6.49580 4.87454 0.024229 0.007344 0.000752 9.97962 1.18957 7.84189 -0.011936 0.010514 -0.002906 9.97962 14.86603 7.84189 -0.011936 -0.010514 -0.002906 0.04007 9.21737 7.84189 -0.011936 0.010514 -0.002906 0.04007 6.83823 7.84189 -0.011936 -0.010514 -0.002906 9.62973 1.30091 4.84992 0.001236 0.009332 -0.001804 9.62973 14.75469 4.84992 0.001236 -0.009332 -0.001804 19.56928 9.32871 4.84992 0.001236 0.009332 -0.001804 19.56928 6.72689 4.84992 0.001236 -0.009332 -0.001804 5.98039 1.95070 5.90370 0.000741 0.002370 0.000460 5.98039 14.10490 5.90370 0.000741 -0.002370 0.000460 15.91994 9.97850 5.90370 0.000741 0.002370 0.000460 15.91994 6.07710 5.90370 0.000741 -0.002370 0.000460 13.94959 1.76822 8.39341 0.003632 -0.008647 0.005455 13.94959 14.28738 8.39341 0.003632 0.008647 0.005455 4.01004 9.79602 8.39341 0.003632 -0.008647 0.005455 4.01004 6.25958 8.39341 0.003632 0.008647 0.005455 6.89478 3.27801 5.92413 0.004908 0.002962 -0.004843 6.89478 12.77759 5.92413 0.004908 -0.002962 -0.004843 16.83433 11.30581 5.92413 0.004908 0.002962 -0.004843 16.83433 4.74979 5.92413 0.004908 -0.002962 -0.004843 12.91070 2.84815 8.84005 -0.008388 0.000763 0.013894 12.91070 13.20745 8.84005 -0.008388 -0.000763 0.013894 2.97115 10.87595 8.84005 -0.008388 0.000763 0.013894 2.97115 5.17965 8.84005 -0.008388 -0.000763 0.013894 16.50507 -0.00000 10.05813 -0.004076 0.000000 -0.001647 6.56552 8.02780 10.05813 -0.004076 0.000000 -0.001647 17.45869 -0.00000 11.36060 0.007243 0.000000 -0.002049 7.51914 8.02780 11.36060 0.007243 0.000000 -0.002049 19.74564 -0.00000 6.92784 0.011981 0.000000 -0.002216 9.80609 8.02780 6.92784 0.011981 0.000000 -0.002216 10.77570 -0.00000 11.66193 0.031344 0.000000 -0.004226 0.83615 8.02780 11.66193 0.031344 0.000000 -0.004226 14.70554 3.94358 7.16397 -0.006775 -0.007363 -0.009773 14.70554 12.11202 7.16397 -0.006775 0.007363 -0.009773 4.76599 11.97138 7.16397 -0.006775 -0.007363 -0.009773 4.76599 4.08422 7.16397 -0.006775 0.007363 -0.009773 9.97929 3.33804 6.45837 0.009929 -0.005039 -0.003655 9.97929 12.71756 6.45837 0.009929 0.005039 -0.003655 0.03974 11.36584 6.45837 0.009929 -0.005039 -0.003655 0.03974 4.68976 6.45837 0.009929 0.005039 -0.003655 10.81985 4.49854 10.95439 0.005289 -0.004446 -0.001912 10.81985 11.55706 10.95439 0.005289 0.004446 -0.001912 0.88030 12.52634 10.95439 0.005289 -0.004446 -0.001912 0.88030 3.52926 10.95439 0.005289 0.004446 -0.001912 ----------------------------------------------------------------------------------- total drift: 0.031926 0.000000 0.057933 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0405303331 eV energy without entropy= -1361.0405303331 energy(sigma->0) = -1361.04053033 d Force = 0.1823168E-03[-0.131E-04, 0.378E-03] d Energy = 0.2229959E-03-0.407E-04 d Force =-0.1216735E+02[-0.122E+02,-0.122E+02] d Ewald =-0.1216736E+02 0.180E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2053557E-02 (-0.6005648E-01) number of electron 1120.0000043 magnetization augmentation part 69.8560303 magnetization free energy = -0.134284947984E+04 energy without entropy= -0.134284947984E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1284068E-02 (-0.1430320E-02) number of electron 1120.0000043 magnetization augmentation part 69.8565128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9483 0.9483 free energy = -0.134285076391E+04 energy without entropy= -0.134285076391E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7009531E-04 (-0.2773027E-04) number of electron 1120.0000043 magnetization augmentation part 69.8560698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4273 1.0558 1.7988 free energy = -0.134285069382E+04 energy without entropy= -0.134285069382E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1107434E-04 (-0.2072674E-04) number of electron 1120.0000043 magnetization augmentation part 69.8556194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3272 2.0390 0.9714 0.9714 free energy = -0.134285068274E+04 energy without entropy= -0.134285068274E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1303328E-05 (-0.2973251E-05) number of electron 1120.0000043 magnetization augmentation part 69.8556194 magnetization free energy = -0.134285068404E+04 energy without entropy= -0.134285068404E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5383 2 -38.5383 3 -39.5866 4 -39.5866 5 -39.1942 6 -39.1942 7 -39.5543 8 -39.5543 9 -38.2989 10 -38.2989 11 -38.2989 12 -38.2989 13 -39.8097 14 -39.8097 15 -39.8097 16 -39.8097 17 -98.0319 18 -98.0319 19 -98.0319 20 -98.0319 21 -98.9858 22 -98.9858 23 -98.9858 24 -98.9858 25 -98.9500 26 -98.9500 27 -98.9500 28 -98.9500 29 -97.7862 30 -97.7862 31 -97.7862 32 -97.7862 33 -95.3644 34 -95.3644 35 -95.3644 36 -95.3644 37 -96.5919 38 -96.5919 39 -97.2551 40 -97.2551 41 -97.9539 42 -97.9539 43 -98.0018 44 -98.0018 45 -96.5876 46 -96.5876 47 -96.5876 48 -96.5876 49 -77.2564 50 -77.2564 51 -77.2564 52 -77.2564 53 -77.5520 54 -77.5520 55 -77.5520 56 -77.5520 57 -77.3989 58 -77.3989 59 -77.3989 60 -77.3989 61 -77.7810 62 -77.7810 63 -77.7810 64 -77.7810 65 -79.2867 66 -79.2867 67 -77.6684 68 -77.6684 69 -77.6684 70 -77.6684 71 -78.9810 72 -78.9810 73 -78.9810 74 -78.9810 75 -78.4327 76 -78.4327 77 -78.4327 78 -78.4327 79 -78.2147 80 -78.2147 81 -78.2147 82 -78.2147 83 -78.4358 84 -78.4358 85 -78.4358 86 -78.4358 87 -78.6121 88 -78.6121 89 -78.6121 90 -78.6121 91 -78.5584 92 -78.5584 93 -78.5584 94 -78.5584 95 -77.6328 96 -77.6328 97 -77.6328 98 -77.6328 99 -77.5550 100 -77.5550 101 -77.5550 102 -77.5550 103 -78.7274 104 -78.7274 105 -78.7274 106 -78.7274 107 -78.7211 108 -78.7211 109 -78.7211 110 -78.7211 111 -77.2363 112 -77.2363 113 -77.2363 114 -77.2363 115 -80.1891 116 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4.97646 8.47406 -0.016968 -0.004939 -0.000034 8.42965 11.07914 8.47406 -0.016968 0.004939 -0.000034 18.36920 13.00426 8.47406 -0.016968 -0.004939 -0.000034 18.36920 3.05134 8.47406 -0.016968 0.004939 -0.000034 11.27242 4.73551 5.48869 0.002231 -0.001155 -0.007490 11.27242 11.32009 5.48869 0.002231 0.001155 -0.007490 1.33287 12.76331 5.48869 0.002231 -0.001155 -0.007490 1.33287 3.29229 5.48869 0.002231 0.001155 -0.007490 8.26849 6.68309 6.71072 0.005666 0.012122 -0.005590 8.26849 9.37251 6.71072 0.005666 -0.012122 -0.005590 18.20804 14.71089 6.71072 0.005666 0.012122 -0.005590 18.20804 1.34471 6.71072 0.005666 -0.012122 -0.005590 11.32253 6.67392 7.00380 0.011267 -0.003836 0.000759 11.32253 9.38168 7.00380 0.011267 0.003836 0.000759 1.38298 14.70172 7.00380 0.011267 -0.003836 0.000759 1.38298 1.35388 7.00380 0.011267 0.003836 0.000759 9.68135 1.32668 10.61950 0.003172 -0.004073 0.001935 9.68135 14.72892 10.61950 0.003172 0.004073 0.001935 19.62090 9.35448 10.61950 0.003172 -0.004073 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4.47768 -0.011296 -0.000000 -0.010149 11.30625 -0.00000 7.87722 -0.014022 -0.000000 -0.003059 1.36670 8.02780 7.87722 -0.014022 -0.000000 -0.003059 19.65543 -0.00000 8.95097 -0.007462 -0.000000 -0.002865 9.71588 8.02780 8.95097 -0.007462 -0.000000 -0.002865 19.87268 -0.00000 4.83768 -0.001626 -0.000000 0.002351 9.93313 8.02780 4.83768 -0.001626 -0.000000 0.002351 5.29040 3.04791 8.85548 0.011279 0.004181 -0.002522 5.29040 13.00769 8.85548 0.011279 -0.004181 -0.002522 15.22995 11.07571 8.85548 0.011279 0.004181 -0.002522 15.22995 4.97989 8.85548 0.011279 -0.004181 -0.002522 14.24104 2.97719 5.20409 -0.006330 -0.004019 0.005283 14.24104 13.07841 5.20409 -0.006330 0.004019 0.005283 4.30149 11.00499 5.20409 -0.006330 -0.004019 0.005283 4.30149 5.05061 5.20409 -0.006330 0.004019 0.005283 6.73666 5.75042 4.14207 -0.009173 0.021194 0.006534 6.73666 10.30518 4.14207 -0.009173 -0.021194 0.006534 16.67621 13.77822 4.14207 -0.009173 0.021194 0.006534 16.67621 2.27738 4.14207 -0.009173 -0.021194 0.006534 10.00949 6.16076 11.71992 -0.000153 0.006156 0.002326 10.00949 9.89484 11.71992 -0.000153 -0.006156 0.002326 0.06994 14.18856 11.71992 -0.000153 0.006156 0.002326 0.06994 1.86704 11.71992 -0.000153 -0.006156 0.002326 9.29179 1.84104 7.55024 0.011558 -0.008037 0.004587 9.29179 14.21456 7.55024 0.011558 0.008037 0.004587 19.23134 9.86884 7.55024 0.011558 -0.008037 0.004587 19.23134 6.18676 7.55024 0.011558 0.008037 0.004587 10.31925 2.01365 4.92527 -0.005601 -0.003995 0.007396 10.31925 14.04195 4.92527 -0.005601 0.003995 0.007396 0.37970 10.04145 4.92527 -0.005601 -0.003995 0.007396 0.37970 6.01415 4.92527 -0.005601 0.003995 0.007396 5.96151 2.93931 5.86364 0.000465 0.006701 -0.003766 5.96151 13.11629 5.86364 0.000465 -0.006701 -0.003766 15.90106 10.96711 5.86364 0.000465 0.006701 -0.003766 15.90106 5.08849 5.86364 0.000465 -0.006701 -0.003766 13.50996 2.59402 8.06561 -0.002707 -0.002089 -0.000366 13.50996 13.46158 8.06561 -0.002707 0.002089 -0.000366 3.57041 10.62182 8.06561 -0.002707 -0.002089 -0.000366 3.57041 5.43378 8.06561 -0.002707 0.002089 -0.000366 17.44225 -0.00000 10.37188 0.013481 -0.000000 -0.013069 7.50270 8.02780 10.37188 0.013481 -0.000000 -0.013069 8.70180 -0.00000 13.17944 0.000577 -0.000000 0.010968 18.64135 8.02780 13.17944 0.000577 -0.000000 0.010968 9.83415 -0.00000 14.29361 -0.004658 -0.000000 0.006807 19.77370 8.02780 14.29361 -0.004658 -0.000000 0.006807 8.34199 -0.00000 3.52087 0.004080 -0.000000 0.017032 18.28154 8.02780 3.52087 0.004080 -0.000000 0.017032 11.95867 -0.00000 8.60450 0.008065 -0.000000 0.010466 2.01912 8.02780 8.60450 0.008065 -0.000000 0.010466 7.61081 -0.00000 4.90064 0.007779 -0.000000 0.000279 17.55036 8.02780 4.90064 0.007779 -0.000000 0.000279 11.85149 -0.00000 7.05300 0.003878 -0.000000 0.002346 1.91194 8.02780 7.05300 0.003878 -0.000000 0.002346 18.82887 -0.00000 9.51576 0.004450 -0.000000 0.003062 8.88932 8.02780 9.51576 0.004450 -0.000000 0.003062 0.77633 -0.00000 4.21181 -0.003733 -0.000000 0.000333 10.71588 8.02780 4.21181 -0.003733 -0.000000 0.000333 0.53816 -0.00000 9.55386 0.011520 -0.000000 0.003923 10.47771 8.02780 9.55386 0.011520 -0.000000 0.003923 19.07080 -0.00000 4.29545 -0.000593 -0.000000 -0.002027 9.13125 8.02780 4.29545 -0.000593 -0.000000 -0.002027 4.55173 2.72590 9.44839 0.003838 -0.002168 0.003287 4.55173 13.32970 9.44839 0.003838 0.002168 0.003287 14.49128 10.75370 9.44839 0.003838 -0.002168 0.003287 14.49128 5.30190 9.44839 0.003838 0.002168 0.003287 15.09857 2.73223 4.76189 0.001296 -0.000398 -0.004939 15.09857 13.32337 4.76189 0.001296 0.000398 -0.004939 5.15902 10.76003 4.76189 0.001296 -0.000398 -0.004939 5.15902 5.29557 4.76189 0.001296 0.000398 -0.004939 6.16893 2.67312 9.16460 -0.004539 -0.002601 0.004443 6.16893 13.38248 9.16460 -0.004539 0.002601 0.004443 16.10848 10.70092 9.16460 -0.004539 -0.002601 0.004443 16.10848 5.35468 9.16460 -0.004539 0.002601 0.004443 13.69925 2.15728 5.22216 -0.003921 0.002995 0.000999 13.69925 13.89832 5.22216 -0.003921 -0.002995 0.000999 3.75970 10.18508 5.22216 -0.003921 0.002995 0.000999 3.75970 5.87052 5.22216 -0.003921 -0.002995 0.000999 7.41329 5.26439 4.67788 0.005886 0.001262 0.004019 7.41329 10.79121 4.67788 0.005886 -0.001262 0.004019 17.35284 13.29219 4.67788 0.005886 0.001262 0.004019 17.35284 2.76341 4.67788 0.005886 -0.001262 0.004019 9.12711 6.16521 12.26095 0.001923 -0.001095 -0.005341 9.12711 9.89039 12.26095 0.001923 0.001095 -0.005341 19.06666 14.19301 12.26095 0.001923 -0.001095 -0.005341 19.06666 1.86259 12.26095 0.001923 0.001095 -0.005341 6.96248 5.58878 3.21175 0.000864 0.011644 -0.006970 6.96248 10.46682 3.21175 0.000864 -0.011644 -0.006970 16.90203 13.61658 3.21175 0.000864 0.011644 -0.006970 16.90203 2.43902 3.21175 0.000864 -0.011644 -0.006970 10.64833 6.71239 12.20033 -0.002942 -0.009724 -0.011132 10.64833 9.34321 12.20033 -0.002942 0.009724 -0.011132 0.70878 14.74019 12.20033 -0.002942 -0.009724 -0.011132 0.70878 1.31541 12.20033 -0.002942 0.009724 -0.011132 8.66142 1.97868 8.33460 -0.002684 0.000509 -0.002242 8.66142 14.07692 8.33460 -0.002684 -0.000509 -0.002242 18.60097 10.00648 8.33460 -0.002684 0.000509 -0.002242 18.60097 6.04912 8.33460 -0.002684 -0.000509 -0.002242 11.17937 1.53212 4.87500 0.001428 0.004896 0.001252 11.17937 14.52348 4.87500 0.001428 -0.004896 0.001252 1.23982 9.55992 4.87500 0.001428 0.004896 0.001252 1.23982 6.49568 4.87500 0.001428 -0.004896 0.001252 9.97983 1.18963 7.84225 -0.006460 0.006008 -0.002574 9.97983 14.86597 7.84225 -0.006460 -0.006008 -0.002574 0.04028 9.21743 7.84225 -0.006460 0.006008 -0.002574 0.04028 6.83817 7.84225 -0.006460 -0.006008 -0.002574 9.62925 1.30099 4.85006 -0.006289 0.002974 -0.001356 9.62925 14.75461 4.85006 -0.006289 -0.002974 -0.001356 19.56880 9.32879 4.85006 -0.006289 0.002974 -0.001356 19.56880 6.72681 4.85006 -0.006289 -0.002974 -0.001356 5.98011 1.95120 5.90345 0.001458 -0.004396 0.000642 5.98011 14.10440 5.90345 0.001458 0.004396 0.000642 15.91966 9.97900 5.90345 0.001458 -0.004396 0.000642 15.91966 6.07660 5.90345 0.001458 0.004396 0.000642 13.95008 1.76765 8.39331 0.002882 -0.004385 0.002334 13.95008 14.28795 8.39331 0.002882 0.004385 0.002334 4.01053 9.79545 8.39331 0.002882 -0.004385 0.002334 4.01053 6.26015 8.39331 0.002882 0.004385 0.002334 6.89455 3.27842 5.92307 0.007118 0.003946 -0.003688 6.89455 12.77718 5.92307 0.007118 -0.003946 -0.003688 16.83410 11.30622 5.92307 0.007118 0.003946 -0.003688 16.83410 4.74938 5.92307 0.007118 -0.003946 -0.003688 12.91067 2.84753 8.84005 0.004483 -0.003701 -0.002571 12.91067 13.20807 8.84005 0.004483 0.003701 -0.002571 2.97112 10.87533 8.84005 0.004483 -0.003701 -0.002571 2.97112 5.18027 8.84005 0.004483 0.003701 -0.002571 16.50648 -0.00000 10.05823 -0.001722 -0.000000 -0.000149 6.56693 8.02780 10.05823 -0.001722 -0.000000 -0.000149 17.46016 -0.00000 11.36061 0.006187 -0.000000 0.011821 7.52061 8.02780 11.36061 0.006187 -0.000000 0.011821 19.74666 -0.00000 6.92812 0.004036 -0.000000 -0.003732 9.80711 8.02780 6.92812 0.004036 -0.000000 -0.003732 10.77617 -0.00000 11.66207 0.027077 -0.000000 -0.002025 0.83662 8.02780 11.66207 0.027077 -0.000000 -0.002025 14.70539 3.94310 7.16371 -0.004496 -0.003814 -0.008388 14.70539 12.11250 7.16371 -0.004496 0.003814 -0.008388 4.76584 11.97090 7.16371 -0.004496 -0.003814 -0.008388 4.76584 4.08470 7.16371 -0.004496 0.003814 -0.008388 9.97965 3.33787 6.45848 0.001585 -0.000584 -0.003812 9.97965 12.71773 6.45848 0.001585 0.000584 -0.003812 0.04010 11.36567 6.45848 0.001585 -0.000584 -0.003812 0.04010 4.68993 6.45848 0.001585 0.000584 -0.003812 10.82004 4.49805 10.95349 0.000509 -0.001493 -0.001856 10.82004 11.55755 10.95349 0.000509 0.001493 -0.001856 0.88049 12.52585 10.95349 0.000509 -0.001493 -0.001856 0.88049 3.52975 10.95349 0.000509 0.001493 -0.001856 ----------------------------------------------------------------------------------- total drift: 0.008933 -0.000000 0.077866 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0416995606 eV energy without entropy= -1361.0416995606 energy(sigma->0) = -1361.04169956 d Force = 0.1117855E-02[ 0.787E-03, 0.145E-02] d Energy = 0.1169228E-02-0.514E-04 d Force =-0.1983710E+02[-0.198E+02,-0.198E+02] d Ewald =-0.1983710E+02-0.248E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001169 1 .order -0.001118 -0.001448 -0.000787 (g-gl).g = 0.406E-02 g.g = 0.364E-02 gl.gl = 0.407E-02 g(Force) = 0.364E-02 g(Stress)= 0.000E+00 ortho =-0.606E-04 gamma = 0.99825 trial = 0.40461 opt step = 0.67566 (harmonic = 0.88679) maximal distance =0.00502280 next E = -1361.041979 (d E = -0.00145) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1577389E-02 (-0.2686272E-01) number of electron 1120.0000044 magnetization augmentation part 69.8561517 magnetization free energy = -0.134284910535E+04 energy without entropy= -0.134284910535E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5774265E-03 (-0.6408765E-03) number of electron 1120.0000044 magnetization augmentation part 69.8565170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9535 0.9535 free energy = -0.134284968278E+04 energy without entropy= -0.134284968278E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3034914E-04 (-0.1184263E-04) number of electron 1120.0000044 magnetization augmentation part 69.8562249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 1.0496 1.8229 free energy = -0.134284965243E+04 energy without entropy= -0.134284965243E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3200825E-05 (-0.8585112E-05) number of electron 1120.0000044 magnetization augmentation part 69.8562249 magnetization free energy = -0.134284964923E+04 energy without entropy= -0.134284964923E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5397 2 -38.5397 3 -39.5879 4 -39.5879 5 -39.1950 6 -39.1950 7 -39.5533 8 -39.5533 9 -38.2984 10 -38.2984 11 -38.2984 12 -38.2984 13 -39.8099 14 -39.8099 15 -39.8099 16 -39.8099 17 -98.0311 18 -98.0311 19 -98.0311 20 -98.0311 21 -98.9847 22 -98.9847 23 -98.9847 24 -98.9847 25 -98.9511 26 -98.9511 27 -98.9511 28 -98.9511 29 -97.7869 30 -97.7869 31 -97.7869 32 -97.7869 33 -95.3641 34 -95.3641 35 -95.3641 36 -95.3641 37 -96.5914 38 -96.5914 39 -97.2567 40 -97.2567 41 -97.9539 42 -97.9539 43 -98.0040 44 -98.0040 45 -96.5881 46 -96.5881 47 -96.5881 48 -96.5881 49 -77.2580 50 -77.2580 51 -77.2580 52 -77.2580 53 -77.5532 54 -77.5532 55 -77.5532 56 -77.5532 57 -77.3958 58 -77.3958 59 -77.3958 60 -77.3958 61 -77.7816 62 -77.7816 63 -77.7816 64 -77.7816 65 -79.2856 66 -79.2856 67 -77.6674 68 -77.6674 69 -77.6674 70 -77.6674 71 -78.9772 72 -78.9772 73 -78.9772 74 -78.9772 75 -78.4341 76 -78.4341 77 -78.4341 78 -78.4341 79 -78.2118 80 -78.2118 81 -78.2118 82 -78.2118 83 -78.4355 84 -78.4355 85 -78.4355 86 -78.4355 87 -78.6144 88 -78.6144 89 -78.6144 90 -78.6144 91 -78.5597 92 -78.5597 93 -78.5597 94 -78.5597 95 -77.6337 96 -77.6337 97 -77.6337 98 -77.6337 99 -77.5553 100 -77.5553 101 -77.5553 102 -77.5553 103 -78.7284 104 -78.7284 105 -78.7284 106 -78.7284 107 -78.7230 108 -78.7230 109 -78.7230 110 -78.7230 111 -77.2386 112 -77.2386 113 -77.2386 114 -77.2386 115 -80.1891 116 -80.1891 117 -79.2029 118 -79.2029 119 -78.1895 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0420184550 eV energy without entropy= -1361.0420184550 energy(sigma->0) = -1361.04201845 d Force = 0.2714241E-03[ 0.153E-04, 0.528E-03] d Energy = 0.3188943E-03-0.475E-04 d Force =-0.1328657E+02[-0.133E+02,-0.133E+02] d Ewald =-0.1328657E+02 0.648E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1396175E-02 (-0.4622067E-01) number of electron 1120.0000046 magnetization augmentation part 69.8535288 magnetization free energy = -0.134284825625E+04 energy without entropy= -0.134284825625E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9657151E-03 (-0.1099374E-02) number of electron 1120.0000046 magnetization augmentation part 69.8555807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9765 0.9765 free energy = -0.134284922197E+04 energy without entropy= -0.134284922197E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5532245E-04 (-0.2259448E-04) number of electron 1120.0000046 magnetization augmentation part 69.8544283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 1.0393 1.8362 free energy = -0.134284916665E+04 energy without entropy= -0.134284916665E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.7200841E-05 (-0.1596414E-04) number of electron 1120.0000046 magnetization augmentation part 69.8534373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 2.1037 0.9498 0.9498 free energy = -0.134284915945E+04 energy without entropy= -0.134284915945E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2545377E-05 (-0.2206131E-05) number of electron 1120.0000046 magnetization augmentation part 69.8534373 magnetization free energy = -0.134284916199E+04 energy without entropy= -0.134284916199E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5417 2 -38.5417 3 -39.5859 4 -39.5859 5 -39.1950 6 -39.1950 7 -39.5532 8 -39.5532 9 -38.2976 10 -38.2976 11 -38.2976 12 -38.2976 13 -39.8096 14 -39.8096 15 -39.8096 16 -39.8096 17 -98.0299 18 -98.0299 19 -98.0299 20 -98.0299 21 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17.46245 -0.00000 11.36090 0.004423 -0.000000 0.009609 7.52290 8.02780 11.36090 0.004423 -0.000000 0.009609 19.74818 -0.00000 6.92849 -0.009750 -0.000000 -0.005370 9.80863 8.02780 6.92849 -0.009750 -0.000000 -0.005370 10.77718 -0.00000 11.66227 0.007737 -0.000000 -0.002474 0.83763 8.02780 11.66227 0.007737 -0.000000 -0.002474 14.70513 3.94237 7.16321 -0.001583 0.000491 -0.005489 14.70513 12.11323 7.16321 -0.001583 -0.000491 -0.005489 4.76558 11.97017 7.16321 -0.001583 0.000491 -0.005489 4.76558 4.08543 7.16321 -0.001583 -0.000491 -0.005489 9.98013 3.33764 6.45859 -0.008674 0.002152 -0.003623 9.98013 12.71796 6.45859 -0.008674 -0.002152 -0.003623 0.04058 11.36544 6.45859 -0.008674 0.002152 -0.003623 0.04058 4.69016 6.45859 -0.008674 -0.002152 -0.003623 10.82029 4.49733 10.95212 -0.006290 0.003494 -0.001831 10.82029 11.55827 10.95212 -0.006290 -0.003494 -0.001831 0.88074 12.52513 10.95212 -0.006290 0.003494 -0.001831 0.88074 3.53047 10.95212 -0.006290 -0.003494 -0.001831 ----------------------------------------------------------------------------------- total drift: 0.033888 0.000000 0.074325 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0431466275 eV energy without entropy= -1361.0431466275 energy(sigma->0) = -1361.04314663 d Force = 0.1063036E-02[ 0.839E-03, 0.129E-02] d Energy = 0.1128173E-02-0.651E-04 d Force =-0.1572380E+02[-0.157E+02,-0.157E+02] d Ewald =-0.1572380E+02-0.196E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001128 1 .order -0.001063 -0.001287 -0.000839 (g-gl).g = 0.450E-02 g.g = 0.467E-02 gl.gl = 0.364E-02 g(Force) = 0.467E-02 g(Stress)= 0.000E+00 ortho = 0.565E-04 gamma = 1.23736 trial = 0.27147 opt step = 0.47332 (harmonic = 0.78070) maximal distance =0.00459024 next E = -1361.043485 (d E = -0.00147) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1257873E-02 (-0.2546645E-01) number of electron 1120.0000047 magnetization augmentation part 69.8520097 magnetization free energy = -0.134284790157E+04 energy without entropy= -0.134284790157E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5383920E-03 (-0.6088939E-03) number of electron 1120.0000047 magnetization augmentation part 69.8535726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9845 0.9845 free energy = -0.134284843997E+04 energy without entropy= -0.134284843997E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3013044E-04 (-0.1195634E-04) number of electron 1120.0000047 magnetization augmentation part 69.8527145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4501 1.0351 1.8651 free energy = -0.134284840984E+04 energy without entropy= -0.134284840984E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2644432E-05 (-0.8386983E-05) number of electron 1120.0000047 magnetization augmentation part 69.8527145 magnetization free energy = -0.134284840719E+04 energy without entropy= -0.134284840719E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5431 2 -38.5431 3 -39.5838 4 -39.5838 5 -39.1948 6 -39.1948 7 -39.5534 8 -39.5534 9 -38.2970 10 -38.2970 11 -38.2970 12 -38.2970 13 -39.8093 14 -39.8093 15 -39.8093 16 -39.8093 17 -98.0292 18 -98.0292 19 -98.0292 20 -98.0292 21 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----------------------------------------------------------------------------------- total drift: 0.035144 0.000000 0.082173 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0435931681 eV energy without entropy= -1361.0435931681 energy(sigma->0) = -1361.04359317 d Force = 0.3972129E-03[ 0.170E-03, 0.624E-03] d Energy = 0.4465406E-03-0.493E-04 d Force =-0.1168926E+02[-0.117E+02,-0.117E+02] d Ewald =-0.1168926E+02 0.179E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4440274E-03 (-0.3631604E-02) number of electron 1120.0000047 magnetization augmentation part 69.8514788 magnetization free energy = -0.134284796581E+04 energy without entropy= -0.134284796581E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7552565E-04 (-0.8814699E-04) number of electron 1120.0000047 magnetization augmentation part 69.8522102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0065 1.0065 free energy = -0.134284804133E+04 energy without entropy= -0.134284804133E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.3367619E-05 (-0.1220830E-05) number of electron 1120.0000047 magnetization augmentation part 69.8522102 magnetization free energy = -0.134284803797E+04 energy without entropy= -0.134284803797E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5437 2 -38.5437 3 -39.5830 4 -39.5830 5 -39.1948 6 -39.1948 7 -39.5535 8 -39.5535 9 -38.2968 10 -38.2968 11 -38.2968 12 -38.2968 13 -39.8092 14 -39.8092 15 -39.8092 16 -39.8092 17 -98.0288 18 -98.0288 19 -98.0288 20 -98.0288 21 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5.24659 11.63540 -0.012195 -0.002254 -0.005154 8.51969 -0.00000 4.47885 -0.007914 0.000000 0.019675 18.45924 8.02780 4.47885 -0.007914 0.000000 0.019675 11.30619 -0.00000 7.87943 0.032385 0.000000 0.003520 1.36664 8.02780 7.87943 0.032385 0.000000 0.003520 19.65654 -0.00000 8.95162 0.037499 0.000000 0.001469 9.71699 8.02780 8.95162 0.037499 0.000000 0.001469 19.87261 -0.00000 4.83783 -0.001940 0.000000 0.002322 9.93306 8.02780 4.83783 -0.001940 0.000000 0.002322 5.29166 3.04944 8.85537 -0.011198 0.008781 -0.009984 5.29166 13.00616 8.85537 -0.011198 -0.008781 -0.009984 15.23121 11.07724 8.85537 -0.011198 0.008781 -0.009984 15.23121 4.97836 8.85537 -0.011198 -0.008781 -0.009984 14.23923 2.97676 5.20435 0.001635 -0.002153 0.002181 14.23923 13.07884 5.20435 0.001635 0.002153 0.002181 4.29968 11.00456 5.20435 0.001635 -0.002153 0.002181 4.29968 5.05104 5.20435 0.001635 0.002153 0.002181 6.73600 5.75734 4.14406 -0.000642 0.006789 -0.000128 6.73600 10.29826 4.14406 -0.000642 -0.006789 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14.10346 5.90287 0.001716 -0.000491 -0.000105 15.91903 9.97994 5.90287 0.001716 0.000491 -0.000105 15.91903 6.07566 5.90287 0.001716 -0.000491 -0.000105 13.95128 1.76627 8.39309 -0.001489 0.008054 -0.004268 13.95128 14.28933 8.39309 -0.001489 -0.008054 -0.004268 4.01173 9.79407 8.39309 -0.001489 0.008054 -0.004268 4.01173 6.26153 8.39309 -0.001489 -0.008054 -0.004268 6.89422 3.27951 5.92051 -0.000646 0.001618 -0.000873 6.89422 12.77609 5.92051 -0.000646 -0.001618 -0.000873 16.83377 11.30731 5.92051 -0.000646 0.001618 -0.000873 16.83377 4.74829 5.92051 -0.000646 -0.001618 -0.000873 12.91093 2.84591 8.83970 0.015481 -0.006498 -0.016089 12.91093 13.20969 8.83970 0.015481 0.006498 -0.016089 2.97138 10.87371 8.83970 0.015481 -0.006498 -0.016089 2.97138 5.18189 8.83970 0.015481 0.006498 -0.016089 16.50982 -0.00000 10.05850 0.005313 0.000000 0.001006 6.57027 8.02780 10.05850 0.005313 0.000000 0.001006 17.46377 -0.00000 11.36118 0.003650 0.000000 -0.002740 7.52422 8.02780 11.36118 0.003650 0.000000 -0.002740 19.74904 -0.00000 6.92867 -0.018153 0.000000 -0.005924 9.80949 8.02780 6.92867 -0.018153 0.000000 -0.005924 10.77791 -0.00000 11.66238 -0.008457 0.000000 -0.004746 0.83836 8.02780 11.66238 -0.008457 0.000000 -0.004746 14.70496 3.94194 7.16288 0.000184 0.002104 -0.003190 14.70496 12.11366 7.16288 0.000184 -0.002104 -0.003190 4.76541 11.96974 7.16288 0.000184 0.002104 -0.003190 4.76541 4.08586 7.16288 0.000184 -0.002104 -0.003190 9.98038 3.33753 6.45862 -0.013293 0.002167 -0.003360 9.98038 12.71807 6.45862 -0.013293 -0.002167 -0.003360 0.04083 11.36533 6.45862 -0.013293 0.002167 -0.003360 0.04083 4.69027 6.45862 -0.013293 -0.002167 -0.003360 10.82042 4.49692 10.95133 -0.009485 0.006595 -0.001786 10.82042 11.55868 10.95133 -0.009485 -0.006595 -0.001786 0.88087 12.52472 10.95133 -0.009485 0.006595 -0.001786 0.88087 3.53088 10.95133 -0.009485 -0.006595 -0.001786 ----------------------------------------------------------------------------------- total drift: 0.026288 0.000000 0.065092 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0436751753 eV energy without entropy= -1361.0436751753 energy(sigma->0) = -1361.04367518 d Force = 0.6127649E-04[ 0.586E-04, 0.640E-04] d Energy = 0.8200721E-04-0.207E-04 d Force =-0.4389613E+01[-0.439E+01,-0.439E+01] d Ewald =-0.4389613E+01 0.103E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1160565E-02 (-0.1423870E-01) number of electron 1120.0000048 magnetization augmentation part 69.8501887 magnetization free energy = -0.134284688077E+04 energy without entropy= -0.134284688077E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2852740E-03 (-0.3297520E-03) number of electron 1120.0000048 magnetization augmentation part 69.8513895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0035 1.0035 free energy = -0.134284716604E+04 energy without entropy= -0.134284716604E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1520013E-04 (-0.6835168E-05) number of electron 1120.0000048 magnetization augmentation part 69.8507772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4373 1.0445 1.8301 free energy = -0.134284715084E+04 energy without entropy= -0.134284715084E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1046486E-05 (-0.3905650E-05) number of electron 1120.0000048 magnetization augmentation part 69.8507772 magnetization free energy = -0.134284714980E+04 energy without entropy= -0.134284714980E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5449 2 -38.5449 3 -39.5810 4 -39.5810 5 -39.1945 6 -39.1945 7 -39.5538 8 -39.5538 9 -38.2963 10 -38.2963 11 -38.2963 12 -38.2963 13 -39.8088 14 -39.8088 15 -39.8088 16 -39.8088 17 -98.0282 18 -98.0282 19 -98.0282 20 -98.0282 21 -98.9806 22 -98.9806 23 -98.9806 24 -98.9806 25 -98.9533 26 -98.9533 27 -98.9533 28 -98.9533 29 -97.7958 30 -97.7958 31 -97.7958 32 -97.7958 33 -95.3639 34 -95.3639 35 -95.3639 36 -95.3639 37 -96.5886 38 -96.5886 39 -97.2578 40 -97.2578 41 -97.9534 42 -97.9534 43 -98.0040 44 -98.0040 45 -96.5889 46 -96.5889 47 -96.5889 48 -96.5889 49 -77.2650 50 -77.2650 51 -77.2650 52 -77.2650 53 -77.5631 54 -77.5631 55 -77.5631 56 -77.5631 57 -77.4020 58 -77.4020 59 -77.4020 60 -77.4020 61 -77.7786 62 -77.7786 63 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11.32095 5.48880 0.006812 0.002773 0.019645 1.33266 12.76245 5.48880 0.006812 -0.002773 0.019645 1.33266 3.29315 5.48880 0.006812 0.002773 0.019645 8.26986 6.68326 6.71186 -0.009626 -0.024357 0.012413 8.26986 9.37234 6.71186 -0.009626 0.024357 0.012413 18.20941 14.71106 6.71186 -0.009626 -0.024357 0.012413 18.20941 1.34454 6.71186 -0.009626 0.024357 0.012413 11.32350 6.67355 7.00281 0.000105 0.003807 0.010066 11.32350 9.38205 7.00281 0.000105 -0.003807 0.010066 1.38395 14.70135 7.00281 0.000105 0.003807 0.010066 1.38395 1.35425 7.00281 0.000105 -0.003807 0.010066 9.68135 1.32575 10.62073 -0.016291 0.019475 0.003763 9.68135 14.72985 10.62073 -0.016291 -0.019475 0.003763 19.62090 9.35355 10.62073 -0.016291 0.019475 0.003763 19.62090 6.70205 10.62073 -0.016291 -0.019475 0.003763 12.07050 2.99718 10.22545 0.015393 -0.005078 0.003420 12.07050 13.05842 10.22545 0.015393 0.005078 0.003420 2.13095 11.02498 10.22545 0.015393 -0.005078 0.003420 2.13095 5.03062 10.22545 0.015393 0.005078 0.003420 6.34097 5.39006 7.25652 0.021936 0.001513 -0.009070 6.34097 10.66554 7.25652 0.021936 -0.001513 -0.009070 16.28052 13.41786 7.25652 0.021936 0.001513 -0.009070 16.28052 2.63774 7.25652 0.021936 -0.001513 -0.009070 13.24070 5.30341 6.82976 -0.000163 -0.006854 0.001729 13.24070 10.75219 6.82976 -0.000163 0.006854 0.001729 3.30115 13.33121 6.82976 -0.000163 -0.006854 0.001729 3.30115 2.72439 6.82976 -0.000163 0.006854 0.001729 14.09593 2.78140 11.63523 -0.027004 -0.001997 -0.001241 14.09593 13.27420 11.63523 -0.027004 0.001997 -0.001241 4.15638 10.80920 11.63523 -0.027004 -0.001997 -0.001241 4.15638 5.24640 11.63523 -0.027004 0.001997 -0.001241 8.51955 -0.00000 4.47904 -0.004094 0.000000 0.029039 18.45910 8.02780 4.47904 -0.004094 0.000000 0.029039 11.30618 -0.00000 7.87983 0.041288 0.000000 0.007418 1.36663 8.02780 7.87983 0.041288 0.000000 0.007418 19.65677 -0.00000 8.95173 0.045510 0.000000 0.002963 9.71722 8.02780 8.95173 0.045510 0.000000 0.002963 19.87259 -0.00000 4.83787 -0.001769 0.000000 0.001375 9.93304 8.02780 4.83787 -0.001769 0.000000 0.001375 5.29192 3.04975 8.85533 -0.017956 0.007904 -0.010147 5.29192 13.00585 8.85533 -0.017956 -0.007904 -0.010147 15.23147 11.07755 8.85533 -0.017956 0.007904 -0.010147 15.23147 4.97805 8.85533 -0.017956 -0.007904 -0.010147 14.23885 2.97666 5.20441 0.006654 -0.000299 0.000493 14.23885 13.07894 5.20441 0.006654 0.000299 0.000493 4.29930 11.00446 5.20441 0.006654 -0.000299 0.000493 4.29930 5.05114 5.20441 0.006654 0.000299 0.000493 6.73584 5.75875 4.14446 0.003816 -0.001064 -0.003588 6.73584 10.29685 4.14446 0.003816 0.001064 -0.003588 16.67539 13.78655 4.14446 0.003816 -0.001064 -0.003588 16.67539 2.26905 4.14446 0.003816 0.001064 -0.003588 10.00978 6.16108 11.71598 -0.012445 -0.019240 -0.009860 10.00978 9.89452 11.71598 -0.012445 0.019240 -0.009860 0.07023 14.18888 11.71598 -0.012445 -0.019240 -0.009860 0.07023 1.86672 11.71598 -0.012445 0.019240 -0.009860 9.29309 1.84062 7.55059 -0.033573 0.018568 0.017727 9.29309 14.21498 7.55059 -0.033573 -0.018568 0.017727 19.23264 9.86842 7.55059 -0.033573 0.018568 0.017727 19.23264 6.18718 7.55059 -0.033573 -0.018568 0.017727 10.31712 2.01394 4.92608 0.021461 -0.007321 -0.000302 10.31712 14.04166 4.92608 0.021461 0.007321 -0.000302 0.37757 10.04174 4.92608 0.021461 -0.007321 -0.000302 0.37757 6.01386 4.92608 0.021461 0.007321 -0.000302 5.96078 2.94057 5.86208 0.010475 -0.001420 -0.005035 5.96078 13.11503 5.86208 0.010475 0.001420 -0.005035 15.90033 10.96837 5.86208 0.010475 -0.001420 -0.005035 15.90033 5.08723 5.86208 0.010475 0.001420 -0.005035 13.51077 2.59231 8.06460 -0.016231 -0.014367 0.028237 13.51077 13.46329 8.06460 -0.016231 0.014367 0.028237 3.57122 10.62011 8.06460 -0.016231 -0.014367 0.028237 3.57122 5.43549 8.06460 -0.016231 0.014367 0.028237 17.44642 -0.00000 10.37210 0.000130 0.000000 0.013135 7.50687 8.02780 10.37210 0.000130 0.000000 0.013135 8.70169 -0.00000 13.18033 0.002714 0.000000 0.003546 18.64124 8.02780 13.18033 0.002714 0.000000 0.003546 9.83384 -0.00000 14.29395 -0.003722 0.000000 -0.006477 19.77339 8.02780 14.29395 -0.003722 0.000000 -0.006477 8.34131 -0.00000 3.52308 -0.006063 0.000000 -0.022183 18.28086 8.02780 3.52308 -0.006063 0.000000 -0.022183 11.95886 -0.00000 8.60827 -0.025032 0.000000 -0.028249 2.01931 8.02780 8.60827 -0.025032 0.000000 -0.028249 7.61072 -0.00000 4.90284 0.005169 0.000000 -0.001749 17.55027 8.02780 4.90284 0.005169 0.000000 -0.001749 11.85259 -0.00000 7.05546 -0.013349 0.000000 0.029435 1.91304 8.02780 7.05546 -0.013349 0.000000 0.029435 18.83176 -0.00000 9.51836 -0.007587 0.000000 0.006523 8.89221 8.02780 9.51836 -0.007587 0.000000 0.006523 0.77609 -0.00000 4.21171 -0.004171 0.000000 0.000915 10.71564 8.02780 4.21171 -0.004171 0.000000 0.000915 0.54203 -0.00000 9.55260 -0.021286 0.000000 -0.013584 10.48158 8.02780 9.55260 -0.021286 0.000000 -0.013584 19.07056 -0.00000 4.29577 -0.000222 0.000000 0.001877 9.13101 8.02780 4.29577 -0.000222 0.000000 0.001877 4.55290 2.72669 9.44747 0.007556 -0.000022 0.000175 4.55290 13.32891 9.44747 0.007556 0.000022 0.000175 14.49245 10.75449 9.44747 0.007556 -0.000022 0.000175 14.49245 5.30111 9.44747 0.007556 0.000022 0.000175 15.09656 2.73014 4.76329 -0.001770 -0.000476 -0.004023 15.09656 13.32546 4.76329 -0.001770 0.000476 -0.004023 5.15701 10.75794 4.76329 -0.001770 -0.000476 -0.004023 5.15701 5.29766 4.76329 -0.001770 0.000476 -0.004023 6.16941 2.67342 9.16347 0.014506 -0.007756 0.010822 6.16941 13.38218 9.16347 0.014506 0.007756 0.010822 16.10896 10.70122 9.16347 0.014506 -0.007756 0.010822 16.10896 5.35438 9.16347 0.014506 0.007756 0.010822 13.69720 2.15689 5.22412 -0.009390 -0.003628 0.001088 13.69720 13.89871 5.22412 -0.009390 0.003628 0.001088 3.75765 10.18469 5.22412 -0.009390 -0.003628 0.001088 3.75765 5.87091 5.22412 -0.009390 0.003628 0.001088 7.41165 5.26884 4.67851 -0.004029 0.013846 -0.003668 7.41165 10.78676 4.67851 -0.004029 -0.013846 -0.003668 17.35120 13.29664 4.67851 -0.004029 0.013846 -0.003668 17.35120 2.75896 4.67851 -0.004029 -0.013846 -0.003668 9.12879 6.16426 12.25864 -0.003149 0.000980 -0.005392 9.12879 9.89134 12.25864 -0.003149 -0.000980 -0.005392 19.06834 14.19206 12.25864 -0.003149 0.000980 -0.005392 19.06834 1.86354 12.25864 -0.003149 -0.000980 -0.005392 6.96043 5.59759 3.21336 -0.004400 0.015232 0.009438 6.96043 10.45801 3.21336 -0.004400 -0.015232 0.009438 16.89998 13.62539 3.21336 -0.004400 0.015232 0.009438 16.89998 2.43021 3.21336 -0.004400 -0.015232 0.009438 10.64922 6.71088 12.19651 0.016401 0.008918 0.004097 10.64922 9.34472 12.19651 0.016401 -0.008918 0.004097 0.70967 14.73868 12.19651 0.016401 0.008918 0.004097 0.70967 1.31692 12.19651 0.016401 -0.008918 0.004097 8.66097 1.97700 8.33488 0.014144 0.001355 -0.019168 8.66097 14.07860 8.33488 0.014144 -0.001355 -0.019168 18.60052 10.00480 8.33488 0.014144 0.001355 -0.019168 18.60052 6.05080 8.33488 0.014144 -0.001355 -0.019168 11.17798 1.53290 4.87633 -0.015731 0.009887 -0.000082 11.17798 14.52270 4.87633 -0.015731 -0.009887 -0.000082 1.23843 9.56070 4.87633 -0.015731 0.009887 -0.000082 1.23843 6.49490 4.87633 -0.015731 -0.009887 -0.000082 9.98031 1.18991 7.84318 0.018034 -0.017194 0.006723 9.98031 14.86569 7.84318 0.018034 0.017194 0.006723 0.04076 9.21771 7.84318 0.018034 -0.017194 0.006723 0.04076 6.83789 7.84318 0.018034 0.017194 0.006723 9.62755 1.30118 4.85041 -0.009814 -0.003101 0.000982 9.62755 14.75442 4.85041 -0.009814 0.003101 0.000982 19.56710 9.32898 4.85041 -0.009814 -0.003101 0.000982 19.56710 6.72662 4.85041 -0.009814 0.003101 0.000982 5.97936 1.95231 5.90276 0.001742 0.003144 -0.000388 5.97936 14.10329 5.90276 0.001742 -0.003144 -0.000388 15.91891 9.98011 5.90276 0.001742 0.003144 -0.000388 15.91891 6.07549 5.90276 0.001742 -0.003144 -0.000388 13.95152 1.76599 8.39304 -0.002623 0.010736 -0.005627 13.95152 14.28961 8.39304 -0.002623 -0.010736 -0.005627 4.01197 9.79379 8.39304 -0.002623 0.010736 -0.005627 4.01197 6.26181 8.39304 -0.002623 -0.010736 -0.005627 6.89418 3.27974 5.92000 -0.003207 0.000806 -0.000418 6.89418 12.77586 5.92000 -0.003207 -0.000806 -0.000418 16.83373 11.30754 5.92000 -0.003207 0.000806 -0.000418 16.83373 4.74806 5.92000 -0.003207 -0.000806 -0.000418 12.91101 2.84557 8.83960 0.016290 -0.006490 -0.017038 12.91101 13.21003 8.83960 0.016290 0.006490 -0.017038 2.97146 10.87337 8.83960 0.016290 -0.006490 -0.017038 2.97146 5.18223 8.83960 0.016290 0.006490 -0.017038 16.51047 -0.00000 10.05856 0.006604 0.000000 0.001000 6.57092 8.02780 10.05856 0.006604 0.000000 0.001000 17.46449 -0.00000 11.36134 0.003179 0.000000 -0.009086 7.52494 8.02780 11.36134 0.003179 0.000000 -0.009086 19.74950 -0.00000 6.92877 -0.022728 0.000000 -0.006195 9.80995 8.02780 6.92877 -0.022728 0.000000 -0.006195 10.77830 -0.00000 11.66244 -0.017737 0.000000 -0.006206 0.83875 8.02780 11.66244 -0.017737 0.000000 -0.006206 14.70487 3.94171 7.16270 0.001071 0.002808 -0.002003 14.70487 12.11389 7.16270 0.001071 -0.002808 -0.002003 4.76532 11.96951 7.16270 0.001071 0.002808 -0.002003 4.76532 4.08609 7.16270 0.001071 -0.002808 -0.002003 9.98051 3.33747 6.45864 -0.015859 0.002174 -0.003243 9.98051 12.71813 6.45864 -0.015859 -0.002174 -0.003243 0.04096 11.36527 6.45864 -0.015859 0.002174 -0.003243 0.04096 4.69033 6.45864 -0.015859 -0.002174 -0.003243 10.82048 4.49670 10.95090 -0.011565 0.008246 -0.002374 10.82048 11.55890 10.95090 -0.011565 -0.008246 -0.002374 0.88093 12.52450 10.95090 -0.011565 0.008246 -0.002374 0.88093 3.53110 10.95090 -0.011565 -0.008246 -0.002374 ----------------------------------------------------------------------------------- total drift: 0.035191 0.000000 0.068913 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0436895396 eV energy without entropy= -1361.0436895396 energy(sigma->0) = -1361.04368954 d Force =-0.1189792E-04[-0.141E-03, 0.117E-03] d Energy = 0.1436427E-04-0.263E-04 d Force =-0.8778615E+01[-0.878E+01,-0.878E+01] d Ewald =-0.8778614E+01-0.809E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4280218E-03 (-0.4265491E-02) number of electron 1120.0000048 magnetization augmentation part 69.8511897 magnetization free energy = -0.134284757886E+04 energy without entropy= -0.134284757886E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.9172235E-04 (-0.9885199E-04) number of electron 1120.0000048 magnetization augmentation part 69.8507183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9503 0.9503 free energy = -0.134284767059E+04 energy without entropy= -0.134284767059E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5078880E-05 (-0.1138344E-05) number of electron 1120.0000048 magnetization augmentation part 69.8507183 magnetization free energy = -0.134284766551E+04 energy without entropy= -0.134284766551E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5450 2 -38.5450 3 -39.5809 4 -39.5809 5 -39.1946 6 -39.1946 7 -39.5538 8 -39.5538 9 -38.2964 10 -38.2964 11 -38.2964 12 -38.2964 13 -39.8089 14 -39.8089 15 -39.8089 16 -39.8089 17 -98.0283 18 -98.0283 19 -98.0283 20 -98.0283 21 -98.9807 22 -98.9807 23 -98.9807 24 -98.9807 25 -98.9532 26 -98.9532 27 -98.9532 28 -98.9532 29 -97.7953 30 -97.7953 31 -97.7953 32 -97.7953 33 -95.3640 34 -95.3640 35 -95.3640 36 -95.3640 37 -96.5887 38 -96.5887 39 -97.2576 40 -97.2576 41 -97.9537 42 -97.9537 43 -98.0041 44 -98.0041 45 -96.5890 46 -96.5890 47 -96.5890 48 -96.5890 49 -77.2645 50 -77.2645 51 -77.2645 52 -77.2645 53 -77.5629 54 -77.5629 55 -77.5629 56 -77.5629 57 -77.4014 58 -77.4014 59 -77.4014 60 -77.4014 61 -77.7787 62 -77.7787 63 -77.7787 64 -77.7787 65 -79.2812 66 -79.2812 67 -77.6652 68 -77.6652 69 -77.6652 70 -77.6652 71 -78.9812 72 -78.9812 73 -78.9812 74 -78.9812 75 -78.4443 76 -78.4443 77 -78.4443 78 -78.4443 79 -78.2136 80 -78.2136 81 -78.2136 82 -78.2136 83 -78.4366 84 -78.4366 85 -78.4366 86 -78.4366 87 -78.6007 88 -78.6007 89 -78.6007 90 -78.6007 91 -78.5607 92 -78.5607 93 -78.5607 94 -78.5607 95 -77.6202 96 -77.6202 97 -77.6202 98 -77.6202 99 -77.5577 100 -77.5577 101 -77.5577 102 -77.5577 103 -78.7182 104 -78.7182 105 -78.7182 106 -78.7182 107 -78.7204 108 -78.7204 109 -78.7204 110 -78.7204 111 -77.2430 112 -77.2430 113 -77.2430 114 -77.2430 115 -80.1942 116 -80.1942 117 -79.2000 118 -79.2000 119 -78.1830 120 -78.1830 121 -78.8033 122 -78.8033 123 -78.6442 124 -78.6442 125 -78.6442 126 -78.6442 127 -79.4142 128 -79.4142 129 -79.4142 130 -79.4142 131 -79.8167 132 -79.8167 133 -79.8167 134 -79.8167 135 -78.4073 136 -78.4073 137 -78.4073 138 -78.4073 139 -78.5726 140 -78.5726 141 -78.5726 142 -78.5726 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2129600 Edisp (eV): -18.19605 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 848.63649 848.63649 848.63649 Ewald 282606.62296278019.09313************ -0.00000 0.00000 -747.18962 Hartree299357.64564297074.33668************ -0.00000 -0.00000 -425.26415 E(xc) -5006.31077 -5020.71912 -5019.28429 0.00000 -0.00000 -2.97172 Local ************************568160.65769 0.00000 -0.00000 1098.26863 n-local -1342.11234 -1356.18723 -1384.00170 -0.00000 0.00000 -3.70051 augment 298.55161 336.24072 323.83111 0.00000 -0.00000 3.74533 Kinetic 20091.45427 20732.33831 20603.84120 0.00000 -0.00001 77.93977 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.23197 -21.81905 -16.81179 0.00000 0.00000 -0.33039 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11.32088 5.48879 0.006700 0.003068 0.017805 1.33267 12.76252 5.48879 0.006700 -0.003068 0.017805 1.33267 3.29308 5.48879 0.006700 0.003068 0.017805 8.26973 6.68322 6.71177 -0.006868 -0.018577 0.010623 8.26973 9.37238 6.71177 -0.006868 0.018577 0.010623 18.20928 14.71102 6.71177 -0.006868 -0.018577 0.010623 18.20928 1.34458 6.71177 -0.006868 0.018577 0.010623 11.32341 6.67358 7.00290 0.002037 0.002978 0.009186 11.32341 9.38202 7.00290 0.002037 -0.002978 0.009186 1.38386 14.70138 7.00290 0.002037 0.002978 0.009186 1.38386 1.35422 7.00290 0.002037 -0.002978 0.009186 9.68133 1.32584 10.62062 -0.012583 0.015481 0.004013 9.68133 14.72976 10.62062 -0.012583 -0.015481 0.004013 19.62088 9.35364 10.62062 -0.012583 0.015481 0.004013 19.62088 6.70196 10.62062 -0.012583 -0.015481 0.004013 12.07049 2.99712 10.22553 0.014799 -0.002329 0.001084 12.07049 13.05848 10.22553 0.014799 0.002329 0.001084 2.13094 11.02492 10.22553 0.014799 -0.002329 0.001084 2.13094 5.03068 10.22553 0.014799 0.002329 0.001084 6.34108 5.39002 7.25653 0.016353 0.001475 -0.007510 6.34108 10.66558 7.25653 0.016353 -0.001475 -0.007510 16.28063 13.41782 7.25653 0.016353 0.001475 -0.007510 16.28063 2.63778 7.25653 0.016353 -0.001475 -0.007510 13.24075 5.30347 6.82965 -0.000656 -0.006244 0.002185 13.24075 10.75213 6.82965 -0.000656 0.006244 0.002185 3.30120 13.33127 6.82965 -0.000656 -0.006244 0.002185 3.30120 2.72433 6.82965 -0.000656 0.006244 0.002185 14.09587 2.78130 11.63533 -0.020487 0.000596 -0.003616 14.09587 13.27430 11.63533 -0.020487 -0.000596 -0.003616 4.15632 10.80910 11.63533 -0.020487 0.000596 -0.003616 4.15632 5.24650 11.63533 -0.020487 -0.000596 -0.003616 8.51963 -0.00000 4.47894 -0.006587 0.000000 0.023645 18.45918 8.02780 4.47894 -0.006587 0.000000 0.023645 11.30619 -0.00000 7.87961 0.036619 0.000000 0.004649 1.36664 8.02780 7.87961 0.036619 0.000000 0.004649 19.65665 -0.00000 8.95167 0.041402 0.000000 0.001872 9.71710 8.02780 8.95167 0.041402 0.000000 0.001872 19.87260 -0.00000 4.83785 -0.001555 0.000000 0.002098 9.93305 8.02780 4.83785 -0.001555 0.000000 0.002098 5.29178 3.04958 8.85535 -0.014610 0.008666 -0.009885 5.29178 13.00602 8.85535 -0.014610 -0.008666 -0.009885 15.23133 11.07738 8.85535 -0.014610 0.008666 -0.009885 15.23133 4.97822 8.85535 -0.014610 -0.008666 -0.009885 14.23906 2.97672 5.20438 0.004309 -0.001024 0.001013 14.23906 13.07888 5.20438 0.004309 0.001024 0.001013 4.29951 11.00452 5.20438 0.004309 -0.001024 0.001013 4.29951 5.05108 5.20438 0.004309 0.001024 0.001013 6.73593 5.75798 4.14424 0.001827 0.003879 -0.002099 6.73593 10.29762 4.14424 0.001827 -0.003879 -0.002099 16.67548 13.78578 4.14424 0.001827 0.003879 -0.002099 16.67548 2.26982 4.14424 0.001827 -0.003879 -0.002099 10.00975 6.16105 11.71633 -0.011209 -0.015991 -0.009024 10.00975 9.89455 11.71633 -0.011209 0.015991 -0.009024 0.07020 14.18885 11.71633 -0.011209 -0.015991 -0.009024 0.07020 1.86675 11.71633 -0.011209 0.015991 -0.009024 9.29297 1.84066 7.55055 -0.029655 0.015840 0.017703 9.29297 14.21494 7.55055 -0.029655 -0.015840 0.017703 19.23252 9.86846 7.55055 -0.029655 0.015840 0.017703 19.23252 6.18714 7.55055 -0.029655 -0.015840 0.017703 10.31729 2.01392 4.92601 0.020723 -0.007611 0.000389 10.31729 14.04168 4.92601 0.020723 0.007611 0.000389 0.37774 10.04172 4.92601 0.020723 -0.007611 0.000389 0.37774 6.01388 4.92601 0.020723 0.007611 0.000389 5.96085 2.94045 5.86223 0.009162 0.000189 -0.005726 5.96085 13.11515 5.86223 0.009162 -0.000189 -0.005726 15.90040 10.96825 5.86223 0.009162 0.000189 -0.005726 15.90040 5.08735 5.86223 0.009162 -0.000189 -0.005726 13.51071 2.59247 8.06467 -0.016115 -0.013531 0.026545 13.51071 13.46313 8.06467 -0.016115 0.013531 0.026545 3.57116 10.62027 8.06467 -0.016115 -0.013531 0.026545 3.57116 5.43533 8.06467 -0.016115 0.013531 0.026545 17.44603 -0.00000 10.37210 0.002782 0.000000 0.008649 7.50648 8.02780 10.37210 0.002782 0.000000 0.008649 8.70169 -0.00000 13.18024 0.003459 0.000000 0.004577 18.64124 8.02780 13.18024 0.003459 0.000000 0.004577 9.83387 -0.00000 14.29390 -0.003614 0.000000 -0.003395 19.77342 8.02780 14.29390 -0.003614 0.000000 -0.003395 8.34136 -0.00000 3.52286 -0.004730 0.000000 -0.016503 18.28091 8.02780 3.52286 -0.004730 0.000000 -0.016503 11.95884 -0.00000 8.60793 -0.021474 0.000000 -0.023930 2.01929 8.02780 8.60793 -0.021474 0.000000 -0.023930 7.61071 -0.00000 4.90265 0.006182 0.000000 -0.001646 17.55026 8.02780 4.90265 0.006182 0.000000 -0.001646 11.85250 -0.00000 7.05522 -0.012379 0.000000 0.028247 1.91295 8.02780 7.05522 -0.012379 0.000000 0.028247 18.83150 -0.00000 9.51812 -0.006845 0.000000 0.006757 8.89195 8.02780 9.51812 -0.006845 0.000000 0.006757 0.77612 -0.00000 4.21172 -0.004078 -0.000000 0.000841 10.71567 8.02780 4.21172 -0.004078 -0.000000 0.000841 0.54168 -0.00000 9.55271 -0.018102 0.000000 -0.011901 10.48123 8.02780 9.55271 -0.018102 0.000000 -0.011901 19.07058 -0.00000 4.29574 -0.000366 -0.000000 0.001467 9.13103 8.02780 4.29574 -0.000366 0.000000 0.001467 4.55279 2.72663 9.44755 0.007008 -0.000402 0.000905 4.55279 13.32897 9.44755 0.007008 0.000402 0.000905 14.49234 10.75443 9.44755 0.007008 -0.000402 0.000905 14.49234 5.30117 9.44755 0.007008 0.000402 0.000905 15.09673 2.73033 4.76317 -0.001202 -0.000775 -0.004227 15.09673 13.32527 4.76317 -0.001202 0.000775 -0.004227 5.15718 10.75813 4.76317 -0.001202 -0.000775 -0.004227 5.15718 5.29747 4.76317 -0.001202 0.000775 -0.004227 6.16936 2.67339 9.16357 0.012954 -0.007300 0.010443 6.16936 13.38221 9.16357 0.012954 0.007300 0.010443 16.10891 10.70119 9.16357 0.012954 -0.007300 0.010443 16.10891 5.35441 9.16357 0.012954 0.007300 0.010443 13.69739 2.15692 5.22394 -0.008643 -0.002607 0.001190 13.69739 13.89868 5.22394 -0.008643 0.002607 0.001190 3.75784 10.18472 5.22394 -0.008643 -0.002607 0.001190 3.75784 5.87088 5.22394 -0.008643 0.002607 0.001190 7.41179 5.26844 4.67845 -0.002203 0.012595 -0.002237 7.41179 10.78716 4.67845 -0.002203 -0.012595 -0.002237 17.35134 13.29624 4.67845 -0.002203 0.012595 -0.002237 17.35134 2.75936 4.67845 -0.002203 -0.012595 -0.002237 9.12864 6.16435 12.25885 -0.002614 0.000812 -0.005612 9.12864 9.89125 12.25885 -0.002614 -0.000812 -0.005612 19.06819 14.19215 12.25885 -0.002614 0.000812 -0.005612 19.06819 1.86345 12.25885 -0.002614 -0.000812 -0.005612 6.96061 5.59679 3.21323 -0.003736 0.015681 0.007503 6.96061 10.45881 3.21323 -0.003736 -0.015681 0.007503 16.90016 13.62459 3.21323 -0.003736 0.015681 0.007503 16.90016 2.43101 3.21323 -0.003736 -0.015681 0.007503 10.64915 6.71102 12.19687 0.014057 0.006695 0.001957 10.64915 9.34458 12.19687 0.014057 -0.006695 0.001957 0.70960 14.73882 12.19687 0.014057 0.006695 0.001957 0.70960 1.31678 12.19687 0.014057 -0.006695 0.001957 8.66101 1.97715 8.33487 0.013062 0.001246 -0.018073 8.66101 14.07845 8.33487 0.013062 -0.001246 -0.018073 18.60056 10.00495 8.33487 0.013062 0.001246 -0.018073 18.60056 6.05065 8.33487 0.013062 -0.001246 -0.018073 11.17812 1.53282 4.87621 -0.015543 0.010226 0.000351 11.17812 14.52278 4.87621 -0.015543 -0.010226 0.000351 1.23857 9.56062 4.87621 -0.015543 0.010226 0.000351 1.23857 6.49498 4.87621 -0.015543 -0.010226 0.000351 9.98027 1.18988 7.84310 0.015712 -0.014875 0.005876 9.98027 14.86572 7.84310 0.015712 0.014875 0.005876 0.04072 9.21768 7.84310 0.015712 -0.014875 0.005876 0.04072 6.83792 7.84310 0.015712 0.014875 0.005876 9.62771 1.30117 4.85038 -0.009935 -0.002777 0.000907 9.62771 14.75443 4.85038 -0.009935 0.002777 0.000907 19.56726 9.32897 4.85038 -0.009935 -0.002777 0.000907 19.56726 6.72663 4.85038 -0.009935 0.002777 0.000907 5.97942 1.95222 5.90282 0.001767 0.001826 -0.000282 5.97942 14.10338 5.90282 0.001767 -0.001826 -0.000282 15.91897 9.98002 5.90282 0.001767 0.001826 -0.000282 15.91897 6.07558 5.90282 0.001767 -0.001826 -0.000282 13.95139 1.76614 8.39307 -0.001787 0.009174 -0.004910 13.95139 14.28946 8.39307 -0.001787 -0.009174 -0.004910 4.01184 9.79394 8.39307 -0.001787 0.009174 -0.004910 4.01184 6.26166 8.39307 -0.001787 -0.009174 -0.004910 6.89420 3.27962 5.92028 -0.001843 0.001351 -0.000692 6.89420 12.77598 5.92028 -0.001843 -0.001351 -0.000692 16.83375 11.30742 5.92028 -0.001843 0.001351 -0.000692 16.83375 4.74818 5.92028 -0.001843 -0.001351 -0.000692 12.91097 2.84576 8.83965 0.016124 -0.006673 -0.016700 12.91097 13.20984 8.83965 0.016124 0.006673 -0.016700 2.97142 10.87356 8.83965 0.016124 -0.006673 -0.016700 2.97142 5.18204 8.83965 0.016124 0.006673 -0.016700 16.51012 -0.00000 10.05853 0.006102 0.000000 0.001043 6.57057 8.02780 10.05853 0.006102 0.000000 0.001043 17.46410 -0.00000 11.36125 0.003708 0.000000 -0.005559 7.52455 8.02780 11.36125 0.003708 0.000000 -0.005559 19.74925 -0.00000 6.92872 -0.020495 0.000000 -0.006040 9.80970 8.02780 6.92872 -0.020495 0.000000 -0.006040 10.77808 -0.00000 11.66240 -0.013269 -0.000000 -0.005387 0.83853 8.02780 11.66240 -0.013269 -0.000000 -0.005387 14.70492 3.94184 7.16280 0.000844 0.002114 -0.002527 14.70492 12.11376 7.16280 0.000844 -0.002114 -0.002527 4.76537 11.96964 7.16280 0.000844 0.002114 -0.002527 4.76537 4.08596 7.16280 0.000844 -0.002114 -0.002527 9.98044 3.33750 6.45863 -0.014552 0.002259 -0.003222 9.98044 12.71810 6.45863 -0.014552 -0.002259 -0.003222 0.04089 11.36530 6.45863 -0.014552 0.002259 -0.003222 0.04089 4.69030 6.45863 -0.014552 -0.002259 -0.003222 10.82045 4.49682 10.95113 -0.010635 0.007368 -0.002222 10.82045 11.55878 10.95113 -0.010635 -0.007368 -0.002222 0.88090 12.52462 10.95113 -0.010635 0.007368 -0.002222 0.88090 3.53098 10.95113 -0.010635 -0.007368 -0.002222 ----------------------------------------------------------------------------------- total drift: 0.022429 0.000000 0.054573 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0437123622 eV energy without entropy= -1361.0437123622 energy(sigma->0) = -1361.04371236 d Force = 0.3298223E-04[-0.110E-04, 0.770E-04] d Energy = 0.2282261E-04 0.102E-04 d Force = 0.4793947E+01[ 0.479E+01, 0.479E+01] d Ewald = 0.4793946E+01 0.604E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2607846E-02 (-0.6385767E-01) number of electron 1120.0000049 magnetization augmentation part 69.8501982 magnetization free energy = -0.134284506274E+04 energy without entropy= -0.134284506274E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1378536E-02 (-0.1532772E-02) number of electron 1120.0000049 magnetization augmentation part 69.8524953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9350 0.9350 free energy = -0.134284644128E+04 energy without entropy= -0.134284644128E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7949835E-04 (-0.2893046E-04) number of electron 1120.0000049 magnetization augmentation part 69.8513298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4600 1.0366 1.8835 free energy = -0.134284636178E+04 energy without entropy= -0.134284636178E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2013722E-04 (-0.2347937E-04) number of electron 1120.0000049 magnetization augmentation part 69.8500421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3028 2.1039 0.9022 0.9022 free energy = -0.134284634164E+04 energy without entropy= -0.134284634164E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9391661E-06 (-0.3725284E-05) number of electron 1120.0000049 magnetization augmentation part 69.8500421 magnetization free energy = -0.134284634258E+04 energy without entropy= -0.134284634258E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5453 2 -38.5453 3 -39.5813 4 -39.5813 5 -39.1942 6 -39.1942 7 -39.5512 8 -39.5512 9 -38.2943 10 -38.2943 11 -38.2943 12 -38.2943 13 -39.8105 14 -39.8105 15 -39.8105 16 -39.8105 17 -98.0264 18 -98.0264 19 -98.0264 20 -98.0264 21 -98.9798 22 -98.9798 23 -98.9798 24 -98.9798 25 -98.9543 26 -98.9543 27 -98.9543 28 -98.9543 29 -97.7961 30 -97.7961 31 -97.7961 32 -97.7961 33 -95.3625 34 -95.3625 35 -95.3625 36 -95.3625 37 -96.5896 38 -96.5896 39 -97.2577 40 -97.2577 41 -97.9540 42 -97.9540 43 -98.0039 44 -98.0039 45 -96.5872 46 -96.5872 47 -96.5872 48 -96.5872 49 -77.2617 50 -77.2617 51 -77.2617 52 -77.2617 53 -77.5648 54 -77.5648 55 -77.5648 56 -77.5648 57 -77.3970 58 -77.3970 59 -77.3970 60 -77.3970 61 -77.7744 62 -77.7744 63 -77.7744 64 -77.7744 65 -79.2785 66 -79.2785 67 -77.6642 68 -77.6642 69 -77.6642 70 -77.6642 71 -78.9831 72 -78.9831 73 -78.9831 74 -78.9831 75 -78.4409 76 -78.4409 77 -78.4409 78 -78.4409 79 -78.2080 80 -78.2080 81 -78.2080 82 -78.2080 83 -78.4417 84 -78.4417 85 -78.4417 86 -78.4417 87 -78.6020 88 -78.6020 89 -78.6020 90 -78.6020 91 -78.5629 92 -78.5629 93 -78.5629 94 -78.5629 95 -77.6212 96 -77.6212 97 -77.6212 98 -77.6212 99 -77.5567 100 -77.5567 101 -77.5567 102 -77.5567 103 -78.7170 104 -78.7170 105 -78.7170 106 -78.7170 107 -78.7218 108 -78.7218 109 -78.7218 110 -78.7218 111 -77.2447 112 -77.2447 113 -77.2447 114 -77.2447 115 -80.1993 116 -80.1993 117 -79.2036 118 -79.2036 119 -78.1799 120 -78.1799 121 -78.8044 122 -78.8044 123 -78.6413 124 -78.6413 125 -78.6413 126 -78.6413 127 -79.4172 128 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10.22526 0.013617 0.011061 0.008019 2.13120 11.02509 10.22526 0.013617 -0.011061 0.008019 2.13120 5.03051 10.22526 0.013617 0.011061 0.008019 6.34090 5.39020 7.25638 0.013972 0.003794 -0.014934 6.34090 10.66540 7.25638 0.013972 -0.003794 -0.014934 16.28045 13.41800 7.25638 0.013972 0.003794 -0.014934 16.28045 2.63760 7.25638 0.013972 -0.003794 -0.014934 13.24056 5.30316 6.83007 0.006593 -0.007413 -0.001322 13.24056 10.75244 6.83007 0.006593 0.007413 -0.001322 3.30101 13.33096 6.83007 0.006593 -0.007413 -0.001322 3.30101 2.72464 6.83007 0.006593 0.007413 -0.001322 14.09579 2.78170 11.63492 -0.027341 -0.005516 0.001614 14.09579 13.27390 11.63492 -0.027341 0.005516 0.001614 4.15624 10.80950 11.63492 -0.027341 -0.005516 0.001614 4.15624 5.24610 11.63492 -0.027341 0.005516 0.001614 8.51925 -0.00000 4.47968 0.008007 0.000000 0.010708 18.45880 8.02780 4.47968 0.008007 0.000000 0.010708 11.30669 -0.00000 7.88049 0.007671 0.000000 0.006959 1.36714 8.02780 7.88049 0.007671 0.000000 0.006959 19.65772 -0.00000 8.95193 0.007098 0.000000 -0.005393 9.71817 8.02780 8.95193 0.007098 0.000000 -0.005393 19.87253 -0.00000 4.83796 -0.002730 0.000000 0.001290 9.93298 8.02780 4.83796 -0.002730 0.000000 0.001290 5.29210 3.05034 8.85513 -0.005184 0.002666 -0.005429 5.29210 13.00526 8.85513 -0.005184 -0.002666 -0.005429 15.23165 11.07814 8.85513 -0.005184 0.002666 -0.005429 15.23165 4.97746 8.85513 -0.005184 -0.002666 -0.005429 14.23835 2.97651 5.20452 0.006452 -0.002823 -0.000084 14.23835 13.07909 5.20452 0.006452 0.002823 -0.000084 4.29880 11.00431 5.20452 0.006452 -0.002823 -0.000084 4.29880 5.05129 5.20452 0.006452 0.002823 -0.000084 6.73562 5.76088 4.14503 0.003704 0.000377 0.001919 6.73562 10.29472 4.14503 0.003704 -0.000377 0.001919 16.67517 13.78868 4.14503 0.003704 0.000377 0.001919 16.67517 2.26692 4.14503 0.003704 -0.000377 0.001919 10.00969 6.16094 11.71491 0.001538 -0.009414 -0.005717 10.00969 9.89466 11.71491 0.001538 0.009414 -0.005717 0.07014 14.18874 11.71491 0.001538 -0.009414 -0.005717 0.07014 1.86686 11.71491 0.001538 0.009414 -0.005717 9.29297 1.84073 7.55098 -0.004609 0.001630 0.004155 9.29297 14.21487 7.55098 -0.004609 -0.001630 0.004155 19.23252 9.86853 7.55098 -0.004609 0.001630 0.004155 19.23252 6.18707 7.55098 -0.004609 -0.001630 0.004155 10.31695 2.01387 4.92630 -0.007393 -0.000835 0.000103 10.31695 14.04173 4.92630 -0.007393 0.000835 0.000103 0.37740 10.04167 4.92630 -0.007393 -0.000835 0.000103 0.37740 6.01393 4.92630 -0.007393 0.000835 0.000103 5.96074 2.94091 5.86161 0.007488 -0.005471 -0.007059 5.96074 13.11469 5.86161 0.007488 0.005471 -0.007059 15.90029 10.96871 5.86161 0.007488 -0.005471 -0.007059 15.90029 5.08689 5.86161 0.007488 0.005471 -0.007059 13.51070 2.59170 8.06478 -0.003966 -0.011562 0.004940 13.51070 13.46390 8.06478 -0.003966 0.011562 0.004940 3.57115 10.61950 8.06478 -0.003966 -0.011562 0.004940 3.57115 5.43610 8.06478 -0.003966 0.011562 0.004940 17.44750 -0.00000 10.37221 0.002644 0.000000 0.013660 7.50795 8.02780 10.37221 0.002644 0.000000 0.013660 8.70173 -0.00000 13.18064 -0.000157 0.000000 0.000955 18.64128 8.02780 13.18064 -0.000157 0.000000 0.000955 9.83371 -0.00000 14.29403 -0.001696 0.000000 -0.003463 19.77326 8.02780 14.29403 -0.001696 0.000000 -0.003463 8.34109 -0.00000 3.52345 -0.004683 0.000000 -0.009918 18.28064 8.02780 3.52345 -0.004683 0.000000 -0.009918 11.95862 -0.00000 8.60886 -0.007510 0.000000 -0.010169 2.01907 8.02780 8.60886 -0.007510 0.000000 -0.010169 7.61082 -0.00000 4.90335 -0.008478 0.000000 0.004320 17.55037 8.02780 4.90335 -0.008478 0.000000 0.004320 11.85267 -0.00000 7.05651 0.000111 0.000000 0.011113 1.91312 8.02780 7.05651 0.000111 0.000000 0.011113 18.83236 -0.00000 9.51911 0.008279 0.000000 -0.005195 8.89281 8.02780 9.51911 0.008279 0.000000 -0.005195 0.77597 -0.00000 4.21169 -0.003146 0.000000 0.000858 10.71552 8.02780 4.21169 -0.003146 0.000000 0.000858 0.54273 -0.00000 9.55212 0.001940 0.000000 0.005119 10.48228 8.02780 9.55212 0.001940 0.000000 0.005119 19.07050 -0.00000 4.29586 -0.000366 0.000000 0.002612 9.13095 8.02780 4.29586 -0.000366 0.000000 0.002612 4.55329 2.72687 9.44727 0.005458 0.000992 -0.000401 4.55329 13.32873 9.44727 0.005458 -0.000992 -0.000401 14.49284 10.75467 9.44727 0.005458 0.000992 -0.000401 14.49284 5.30093 9.44727 0.005458 -0.000992 -0.000401 15.09606 2.72962 4.76356 -0.003482 -0.000871 -0.003228 15.09606 13.32598 4.76356 -0.003482 0.000871 -0.003228 5.15651 10.75742 4.76356 -0.003482 -0.000871 -0.003228 5.15651 5.29818 4.76356 -0.003482 0.000871 -0.003228 6.16971 2.67337 9.16336 0.006562 -0.001754 0.006350 6.16971 13.38223 9.16336 0.006562 0.001754 0.006350 16.10926 10.70117 9.16336 0.006562 -0.001754 0.006350 16.10926 5.35443 9.16336 0.006562 0.001754 0.006350 13.69657 2.15677 5.22461 -0.007942 -0.002525 0.000661 13.69657 13.89883 5.22461 -0.007942 0.002525 0.000661 3.75702 10.18457 5.22461 -0.007942 -0.002525 0.000661 3.75702 5.87103 5.22461 -0.007942 0.002525 0.000661 7.41125 5.27010 4.67865 -0.005550 0.015783 -0.005402 7.41125 10.78550 4.67865 -0.005550 -0.015783 -0.005402 17.35080 13.29790 4.67865 -0.005550 0.015783 -0.005402 17.35080 2.75770 4.67865 -0.005550 -0.015783 -0.005402 9.12917 6.16404 12.25798 -0.007437 0.001349 -0.003411 9.12917 9.89156 12.25798 -0.007437 -0.001349 -0.003411 19.06872 14.19184 12.25798 -0.007437 0.001349 -0.003411 19.06872 1.86376 12.25798 -0.007437 -0.001349 -0.003411 6.95988 5.59999 3.21383 -0.004079 0.015155 0.007546 6.95988 10.45561 3.21383 -0.004079 -0.015155 0.007546 16.89943 13.62779 3.21383 -0.004079 0.015155 0.007546 16.89943 2.42781 3.21383 -0.004079 -0.015155 0.007546 10.64964 6.71058 12.19558 0.006581 0.000691 -0.003392 10.64964 9.34502 12.19558 0.006581 -0.000691 -0.003392 0.71009 14.73838 12.19558 0.006581 0.000691 -0.003392 0.71009 1.31722 12.19558 0.006581 -0.000691 -0.003392 8.66106 1.97661 8.33466 0.001385 0.004854 -0.002885 8.66106 14.07899 8.33466 0.001385 -0.004854 -0.002885 18.60061 10.00441 8.33466 0.001385 0.004854 -0.002885 18.60061 6.05119 8.33466 0.001385 -0.004854 -0.002885 11.17739 1.53327 4.87666 0.004347 -0.003310 -0.001998 11.17739 14.52233 4.87666 0.004347 0.003310 -0.001998 1.23784 9.56107 4.87666 0.004347 -0.003310 -0.001998 1.23784 6.49453 4.87666 0.004347 0.003310 -0.001998 9.98065 1.18977 7.84349 0.004678 -0.004566 0.001739 9.98065 14.86583 7.84349 0.004678 0.004566 0.001739 0.04110 9.21757 7.84349 0.004678 -0.004566 0.001739 0.04110 6.83803 7.84349 0.004678 0.004566 0.001739 9.62696 1.30118 4.85051 -0.001163 0.002848 0.002134 9.62696 14.75442 4.85051 -0.001163 -0.002848 0.002134 19.56651 9.32898 4.85051 -0.001163 0.002848 0.002134 19.56651 6.72662 4.85051 -0.001163 -0.002848 0.002134 5.97920 1.95258 5.90259 0.002202 0.006411 -0.000652 5.97920 14.10302 5.90259 0.002202 -0.006411 -0.000652 15.91875 9.98038 5.90259 0.002202 0.006411 -0.000652 15.91875 6.07522 5.90259 0.002202 -0.006411 -0.000652 13.95186 1.76571 8.39291 0.000192 0.004263 -0.001841 13.95186 14.28989 8.39291 0.000192 -0.004263 -0.001841 4.01231 9.79351 8.39291 0.000192 0.004263 -0.001841 4.01231 6.26209 8.39291 0.000192 -0.004263 -0.001841 6.89408 3.28009 5.91923 -0.001356 0.000996 0.000879 6.89408 12.77551 5.91923 -0.001356 -0.000996 0.000879 16.83363 11.30789 5.91923 -0.001356 0.000996 0.000879 16.83363 4.74771 5.91923 -0.001356 -0.000996 0.000879 12.91136 2.84498 8.83921 0.004080 -0.001551 -0.001083 12.91136 13.21062 8.83921 0.004080 0.001551 -0.001083 2.97181 10.87278 8.83921 0.004080 -0.001551 -0.001083 2.97181 5.18282 8.83921 0.004080 0.001551 -0.001083 16.51154 -0.00000 10.05866 0.007889 0.000000 0.000729 6.57199 8.02780 10.05866 0.007889 0.000000 0.000729 17.46561 -0.00000 11.36149 0.002875 0.000000 -0.009797 7.52606 8.02780 11.36149 0.002875 0.000000 -0.009797 19.74989 -0.00000 6.92883 -0.024729 0.000000 -0.003858 9.81034 8.02780 6.92883 -0.024729 0.000000 -0.003858 10.77869 -0.00000 11.66245 -0.025827 0.000000 -0.004185 0.83914 8.02780 11.66245 -0.025827 0.000000 -0.004185 14.70475 3.94140 7.16240 0.001227 0.002495 0.001444 14.70475 12.11420 7.16240 0.001227 -0.002495 0.001444 4.76520 11.96920 7.16240 0.001227 0.002495 0.001444 4.76520 4.08640 7.16240 0.001227 -0.002495 0.001444 9.98050 3.33741 6.45863 -0.017908 0.003745 0.002015 9.98050 12.71819 6.45863 -0.017908 -0.003745 0.002015 0.04095 11.36521 6.45863 -0.017908 0.003745 0.002015 0.04095 4.69039 6.45863 -0.017908 -0.003745 0.002015 10.82043 4.49648 10.95023 -0.010677 0.008273 -0.002452 10.82043 11.55912 10.95023 -0.010677 -0.008273 -0.002452 0.88088 12.52428 10.95023 -0.010677 0.008273 -0.002452 0.88088 3.53132 10.95023 -0.010677 -0.008273 -0.002452 ----------------------------------------------------------------------------------- total drift: 0.030718 0.000000 0.065646 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0445333284 eV energy without entropy= -1361.0445333284 energy(sigma->0) = -1361.04453333 d Force = 0.8398035E-03[ 0.426E-03, 0.125E-02] d Energy = 0.8209662E-03 0.188E-04 d Force =-0.1976547E+02[-0.198E+02,-0.198E+02] d Ewald =-0.1976547E+02-0.355E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000821 1 .order -0.000840 -0.001254 -0.000426 (g-gl).g = 0.480E-02 g.g = 0.406E-02 gl.gl = 0.467E-02 g(Force) = 0.406E-02 g(Stress)= 0.000E+00 ortho = 0.133E-03 gamma = 1.02731 trial = 0.29888 opt step = 0.45244 (harmonic = 0.45244) maximal distance =0.00484989 next E = -1361.044661 (d E = -0.00095) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1345280E-02 (-0.1676745E-01) number of electron 1120.0000049 magnetization augmentation part 69.8499702 magnetization free energy = -0.134284499636E+04 energy without entropy= -0.134284499636E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3594222E-03 (-0.4050823E-03) number of electron 1120.0000049 magnetization augmentation part 69.8513269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 0.9594 free energy = -0.134284535578E+04 energy without entropy= -0.134284535578E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1921739E-04 (-0.7272222E-05) number of electron 1120.0000049 magnetization augmentation part 69.8507415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4835 1.0232 1.9438 free energy = -0.134284533657E+04 energy without entropy= -0.134284533657E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2762274E-05 (-0.5812326E-05) number of electron 1120.0000049 magnetization augmentation part 69.8507415 magnetization free energy = -0.134284533380E+04 energy without entropy= -0.134284533380E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5456 2 -38.5456 3 -39.5815 4 -39.5815 5 -39.1939 6 -39.1939 7 -39.5491 8 -39.5491 9 -38.2929 10 -38.2929 11 -38.2929 12 -38.2929 13 -39.8117 14 -39.8117 15 -39.8117 16 -39.8117 17 -98.0248 18 -98.0248 19 -98.0248 20 -98.0248 21 -98.9793 22 -98.9793 23 -98.9793 24 -98.9793 25 -98.9551 26 -98.9551 27 -98.9551 28 -98.9551 29 -97.7963 30 -97.7963 31 -97.7963 32 -97.7963 33 -95.3614 34 -95.3614 35 -95.3614 36 -95.3614 37 -96.5905 38 -96.5905 39 -97.2577 40 -97.2577 41 -97.9546 42 -97.9546 43 -98.0043 44 -98.0043 45 -96.5860 46 -96.5860 47 -96.5860 48 -96.5860 49 -77.2603 50 -77.2603 51 -77.2603 52 -77.2603 53 -77.5652 54 -77.5652 55 -77.5652 56 -77.5652 57 -77.3943 58 -77.3943 59 -77.3943 60 -77.3943 61 -77.7718 62 -77.7718 63 -77.7718 64 -77.7718 65 -79.2766 66 -79.2766 67 -77.6634 68 -77.6634 69 -77.6634 70 -77.6634 71 -78.9841 72 -78.9841 73 -78.9841 74 -78.9841 75 -78.4393 76 -78.4393 77 -78.4393 78 -78.4393 79 -78.2054 80 -78.2054 81 -78.2054 82 -78.2054 83 -78.4444 84 -78.4444 85 -78.4444 86 -78.4444 87 -78.6027 88 -78.6027 89 -78.6027 90 -78.6027 91 -78.5642 92 -78.5642 93 -78.5642 94 -78.5642 95 -77.6212 96 -77.6212 97 -77.6212 98 -77.6212 99 -77.5560 100 -77.5560 101 -77.5560 102 -77.5560 103 -78.7164 104 -78.7164 105 -78.7164 106 -78.7164 107 -78.7227 108 -78.7227 109 -78.7227 110 -78.7227 111 -77.2455 112 -77.2455 113 -77.2455 114 -77.2455 115 -80.2025 116 -80.2025 117 -79.2056 118 -79.2056 119 -78.1781 120 -78.1781 121 -78.8052 122 -78.8052 123 -78.6397 124 -78.6397 125 -78.6397 126 -78.6397 127 -79.4191 128 -79.4191 129 -79.4191 130 -79.4191 131 -79.8195 132 -79.8195 133 -79.8195 134 -79.8195 135 -78.4047 136 -78.4047 137 -78.4047 138 -78.4047 139 -78.5742 140 -78.5742 141 -78.5742 142 -78.5742 143 -79.5983 144 -79.5983 145 -79.5983 146 -79.5983 147 -79.3102 148 -79.3102 149 -79.3102 150 -79.3102 151 -78.4229 152 -78.4229 153 -78.4229 154 -78.4229 155 -78.2018 156 -78.2018 157 -42.7986 158 -42.7986 159 -43.3026 160 -43.3026 161 -44.2131 162 -44.2131 163 -42.9276 164 -42.9276 165 -43.1192 166 -43.1192 167 -42.6442 168 -42.6442 169 -41.1954 170 -41.1954 171 -41.7707 172 -41.7707 173 -42.1711 174 -42.1711 175 -43.0248 176 -43.0248 177 -41.8455 178 -41.8455 179 -41.8455 180 -41.8455 181 -42.7617 182 -42.7617 183 -42.7617 184 -42.7617 185 -41.8290 186 -41.8290 187 -41.8290 188 -41.8290 189 -43.0870 190 -43.0870 191 -43.0870 192 -43.0870 193 -43.1329 194 -43.1329 195 -43.1329 196 -43.1329 197 -40.6616 198 -40.6616 199 -40.6616 200 -40.6616 201 -43.9306 202 -43.9306 203 -43.9306 204 -43.9306 205 -42.5087 206 -42.5087 207 -42.5087 208 -42.5087 209 -41.3687 210 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.23923 -21.82469 -16.80712 0.00000 0.00000 -0.33295 ------------------------------------------------------------------------------------- Total -12.99118 7.08422 -6.35108 0.00000 0.00000 0.38804 in kB -2.55738 1.39457 -1.25024 0.00000 0.00000 0.07639 external pressure = -0.80 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.012509 0.016526 0.011748 2.13133 11.02518 10.22513 0.012509 -0.016526 0.011748 2.13133 5.03042 10.22513 0.012509 0.016526 0.011748 6.34080 5.39029 7.25630 0.013673 0.004689 -0.019112 6.34080 10.66531 7.25630 0.013673 -0.004689 -0.019112 16.28035 13.41809 7.25630 0.013673 0.004689 -0.019112 16.28035 2.63751 7.25630 0.013673 -0.004689 -0.019112 13.24047 5.30300 6.83028 0.010920 -0.007638 -0.004088 13.24047 10.75260 6.83028 0.010920 0.007638 -0.004088 3.30092 13.33080 6.83028 0.010920 -0.007638 -0.004088 3.30092 2.72480 6.83028 0.010920 0.007638 -0.004088 14.09575 2.78190 11.63472 -0.029602 -0.009646 0.005527 14.09575 13.27370 11.63472 -0.029602 0.009646 0.005527 4.15620 10.80970 11.63472 -0.029602 -0.009646 0.005527 4.15620 5.24590 11.63472 -0.029602 0.009646 0.005527 8.51905 -0.00000 4.48006 0.015162 0.000000 0.005092 18.45860 8.02780 4.48006 0.015162 0.000000 0.005092 11.30695 -0.00000 7.88095 -0.007363 0.000000 0.007688 1.36740 8.02780 7.88095 -0.007363 0.000000 0.007688 19.65826 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10.37227 -0.000734 0.000000 0.016617 8.70176 -0.00000 13.18085 -0.001979 0.000000 -0.000738 18.64131 8.02780 13.18085 -0.001979 0.000000 -0.000738 9.83363 -0.00000 14.29410 -0.000871 0.000000 -0.003542 19.77318 8.02780 14.29410 -0.000871 0.000000 -0.003542 8.34095 -0.00000 3.52375 -0.004785 0.000000 -0.006714 18.28050 8.02780 3.52375 -0.004785 0.000000 -0.006714 11.95850 -0.00000 8.60935 -0.000480 0.000000 -0.002941 2.01895 8.02780 8.60935 -0.000480 0.000000 -0.002941 7.61087 -0.00000 4.90371 -0.016277 0.000000 0.007504 17.55042 8.02780 4.90371 -0.016277 0.000000 0.007504 11.85275 -0.00000 7.05718 0.006548 0.000000 0.002498 1.91320 8.02780 7.05718 0.006548 0.000000 0.002498 18.83281 -0.00000 9.51961 0.015841 0.000000 -0.011360 8.89326 8.02780 9.51961 0.015841 0.000000 -0.011360 0.77589 -0.00000 4.21168 -0.002696 0.000000 0.000930 10.71544 8.02780 4.21168 -0.002696 0.000000 0.000930 0.54326 -0.00000 9.55181 0.011934 0.000000 0.013620 10.48281 8.02780 9.55181 0.011934 0.000000 0.013620 19.07045 -0.00000 4.29592 -0.000486 0.000000 0.003291 9.13090 8.02780 4.29592 -0.000486 0.000000 0.003291 4.55355 2.72700 9.44713 0.004713 0.001701 -0.001040 4.55355 13.32860 9.44713 0.004713 -0.001701 -0.001040 14.49310 10.75480 9.44713 0.004713 0.001701 -0.001040 14.49310 5.30080 9.44713 0.004713 -0.001701 -0.001040 15.09572 2.72925 4.76375 -0.004832 -0.000969 -0.002582 15.09572 13.32635 4.76375 -0.004832 0.000969 -0.002582 5.15617 10.75705 4.76375 -0.004832 -0.000969 -0.002582 5.15617 5.29855 4.76375 -0.004832 0.000969 -0.002582 6.16989 2.67336 9.16326 0.003220 0.001142 0.004317 6.16989 13.38224 9.16326 0.003220 -0.001142 0.004317 16.10944 10.70116 9.16326 0.003220 0.001142 0.004317 16.10944 5.35444 9.16326 0.003220 -0.001142 0.004317 13.69614 2.15669 5.22496 -0.007743 -0.002738 0.000462 13.69614 13.89891 5.22496 -0.007743 0.002738 0.000462 3.75659 10.18449 5.22496 -0.007743 -0.002738 0.000462 3.75659 5.87111 5.22496 -0.007743 0.002738 0.000462 7.41097 5.27095 4.67876 -0.007515 0.017618 -0.007060 7.41097 10.78465 4.67876 -0.007515 -0.017618 -0.007060 17.35052 13.29875 4.67876 -0.007515 0.017618 -0.007060 17.35052 2.75685 4.67876 -0.007515 -0.017618 -0.007060 9.12944 6.16388 12.25753 -0.009503 0.001587 -0.002511 9.12944 9.89172 12.25753 -0.009503 -0.001587 -0.002511 19.06899 14.19168 12.25753 -0.009503 0.001587 -0.002511 19.06899 1.86392 12.25753 -0.009503 -0.001587 -0.002511 6.95950 5.60164 3.21414 -0.004417 0.015243 0.007952 6.95950 10.45396 3.21414 -0.004417 -0.015243 0.007952 16.89905 13.62944 3.21414 -0.004417 0.015243 0.007952 16.89905 2.42616 3.21414 -0.004417 -0.015243 0.007952 10.64989 6.71035 12.19492 0.002477 -0.002428 -0.006160 10.64989 9.34525 12.19492 0.002477 0.002428 -0.006160 0.71034 14.73815 12.19492 0.002477 -0.002428 -0.006160 0.71034 1.31745 12.19492 0.002477 0.002428 -0.006160 8.66109 1.97633 8.33455 -0.004910 0.006752 0.005351 8.66109 14.07927 8.33455 -0.004910 -0.006752 0.005351 18.60064 10.00413 8.33455 -0.004910 0.006752 0.005351 18.60064 6.05147 8.33455 -0.004910 -0.006752 0.005351 11.17701 1.53350 4.87690 0.014813 -0.010416 -0.003088 11.17701 14.52210 4.87690 0.014813 0.010416 -0.003088 1.23746 9.56130 4.87690 0.014813 -0.010416 -0.003088 1.23746 6.49430 4.87690 0.014813 0.010416 -0.003088 9.98084 1.18971 7.84369 -0.000910 0.000542 -0.000197 9.98084 14.86589 7.84369 -0.000910 -0.000542 -0.000197 0.04129 9.21751 7.84369 -0.000910 0.000542 -0.000197 0.04129 6.83809 7.84369 -0.000910 -0.000542 -0.000197 9.62657 1.30119 4.85058 0.003046 0.005578 0.002923 9.62657 14.75441 4.85058 0.003046 -0.005578 0.002923 19.56612 9.32899 4.85058 0.003046 0.005578 0.002923 19.56612 6.72661 4.85058 0.003046 -0.005578 0.002923 5.97909 1.95277 5.90247 0.002387 0.008713 -0.000723 5.97909 14.10283 5.90247 0.002387 -0.008713 -0.000723 15.91864 9.98057 5.90247 0.002387 0.008713 -0.000723 15.91864 6.07503 5.90247 0.002387 -0.008713 -0.000723 13.95209 1.76550 8.39283 0.001272 0.001688 -0.000098 13.95209 14.29010 8.39283 0.001272 -0.001688 -0.000098 4.01254 9.79330 8.39283 0.001272 0.001688 -0.000098 4.01254 6.26230 8.39283 0.001272 -0.001688 -0.000098 6.89402 3.28034 5.91870 -0.000925 0.000819 0.001784 6.89402 12.77526 5.91870 -0.000925 -0.000819 0.001784 16.83357 11.30814 5.91870 -0.000925 0.000819 0.001784 16.83357 4.74746 5.91870 -0.000925 -0.000819 0.001784 12.91156 2.84459 8.83898 -0.002193 0.001180 0.007270 12.91156 13.21101 8.83898 -0.002193 -0.001180 0.007270 2.97201 10.87239 8.83898 -0.002193 0.001180 0.007270 2.97201 5.18321 8.83898 -0.002193 -0.001180 0.007270 16.51227 -0.00000 10.05872 0.009122 0.000000 0.000900 6.57272 8.02780 10.05872 0.009122 0.000000 0.000900 17.46639 -0.00000 11.36162 0.002516 0.000000 -0.012217 7.52684 8.02780 11.36162 0.002516 0.000000 -0.012217 19.75023 -0.00000 6.92889 -0.026620 0.000000 -0.002178 9.81068 8.02780 6.92889 -0.026620 0.000000 -0.002178 10.77900 -0.00000 11.66247 -0.032754 0.000000 -0.003310 0.83945 8.02780 11.66247 -0.032754 0.000000 -0.003310 14.70466 3.94118 7.16219 0.001446 0.002629 0.003767 14.70466 12.11442 7.16219 0.001446 -0.002629 0.003767 4.76511 11.96898 7.16219 0.001446 0.002629 0.003767 4.76511 4.08662 7.16219 0.001446 -0.002629 0.003767 9.98054 3.33736 6.45863 -0.019731 0.004606 0.005008 9.98054 12.71824 6.45863 -0.019731 -0.004606 0.005008 0.04099 11.36516 6.45863 -0.019731 0.004606 0.005008 0.04099 4.69044 6.45863 -0.019731 -0.004606 0.005008 10.82042 4.49630 10.94976 -0.010917 0.008830 -0.002392 10.82042 11.55930 10.94976 -0.010917 -0.008830 -0.002392 0.88087 12.52410 10.94976 -0.010917 0.008830 -0.002392 0.88087 3.53150 10.94976 -0.010917 -0.008830 -0.002392 ----------------------------------------------------------------------------------- total drift: 0.045520 0.000000 0.051642 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0446264138 eV energy without entropy= -1361.0446264138 energy(sigma->0) = -1361.04462641 d Force = 0.6848227E-04[-0.817E-04, 0.219E-03] d Energy = 0.9308540E-04-0.246E-04 d Force =-0.1015349E+02[-0.102E+02,-0.102E+02] d Ewald =-0.1015349E+02 0.359E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1661516E-02 (-0.3762984E-01) number of electron 1120.0000050 magnetization augmentation part 69.8530287 magnetization free energy = -0.134284367505E+04 energy without entropy= -0.134284367505E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8025956E-03 (-0.8932273E-03) number of electron 1120.0000050 magnetization augmentation part 69.8530498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9409 0.9409 free energy = -0.134284447765E+04 energy without entropy= -0.134284447765E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3948237E-04 (-0.1794029E-04) number of electron 1120.0000050 magnetization augmentation part 69.8529382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 1.0446 1.8288 free energy = -0.134284443816E+04 energy without entropy= -0.134284443816E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3563153E-05 (-0.1312752E-04) number of electron 1120.0000050 magnetization augmentation part 69.8527803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 2.1014 0.9254 0.9254 free energy = -0.134284443460E+04 energy without entropy= -0.134284443460E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9125069E-06 (-0.1624685E-05) number of electron 1120.0000050 magnetization augmentation part 69.8527803 magnetization free energy = -0.134284443551E+04 energy without entropy= -0.134284443551E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5456 2 -38.5456 3 -39.5823 4 -39.5823 5 -39.1937 6 -39.1937 7 -39.5474 8 -39.5474 9 -38.2926 10 -38.2926 11 -38.2926 12 -38.2926 13 -39.8127 14 -39.8127 15 -39.8127 16 -39.8127 17 -98.0245 18 -98.0245 19 -98.0245 20 -98.0245 21 -98.9792 22 -98.9792 23 -98.9792 24 -98.9792 25 -98.9564 26 -98.9564 27 -98.9564 28 -98.9564 29 -97.7935 30 -97.7935 31 -97.7935 32 -97.7935 33 -95.3608 34 -95.3608 35 -95.3608 36 -95.3608 37 -96.5912 38 -96.5912 39 -97.2578 40 -97.2578 41 -97.9546 42 -97.9546 43 -98.0060 44 -98.0060 45 -96.5855 46 -96.5855 47 -96.5855 48 -96.5855 49 -77.2588 50 -77.2588 51 -77.2588 52 -77.2588 53 -77.5638 54 -77.5638 55 -77.5638 56 -77.5638 57 -77.3921 58 -77.3921 59 -77.3921 60 -77.3921 61 -77.7722 62 -77.7722 63 -77.7722 64 -77.7722 65 -79.2751 66 -79.2751 67 -77.6624 68 -77.6624 69 -77.6624 70 -77.6624 71 -78.9791 72 -78.9791 73 -78.9791 74 -78.9791 75 -78.4407 76 -78.4407 77 -78.4407 78 -78.4407 79 -78.2066 80 -78.2066 81 -78.2066 82 -78.2066 83 -78.4453 84 -78.4453 85 -78.4453 86 -78.4453 87 -78.6047 88 -78.6047 89 -78.6047 90 -78.6047 91 -78.5642 92 -78.5642 93 -78.5642 94 -78.5642 95 -77.6229 96 -77.6229 97 -77.6229 98 -77.6229 99 -77.5561 100 -77.5561 101 -77.5561 102 -77.5561 103 -78.7191 104 -78.7191 105 -78.7191 106 -78.7191 107 -78.7246 108 -78.7246 109 -78.7246 110 -78.7246 111 -77.2424 112 -77.2424 113 -77.2424 114 -77.2424 115 -80.2038 116 -80.2038 117 -79.2083 118 -79.2083 119 -78.1774 120 -78.1774 121 -78.8061 122 -78.8061 123 -78.6392 124 -78.6392 125 -78.6392 126 -78.6392 127 -79.4220 128 -79.4220 129 -79.4220 130 -79.4220 131 -79.8221 132 -79.8221 133 -79.8221 134 -79.8221 135 -78.4049 136 -78.4049 137 -78.4049 138 -78.4049 139 -78.5751 140 -78.5751 141 -78.5751 142 -78.5751 143 -79.5987 144 -79.5987 145 -79.5987 146 -79.5987 147 -79.3110 148 -79.3110 149 -79.3110 150 -79.3110 151 -78.4250 152 -78.4250 153 -78.4250 154 -78.4250 155 -78.2025 156 -78.2025 157 -42.7955 158 -42.7955 159 -43.3049 160 -43.3049 161 -44.2104 162 -44.2104 163 -42.9348 164 -42.9348 165 -43.1195 166 -43.1195 167 -42.6488 168 -42.6488 169 -41.1940 170 -41.1940 171 -41.7711 172 -41.7711 173 -42.1691 174 -42.1691 175 -43.0263 176 -43.0263 177 -41.8455 178 -41.8455 179 -41.8455 180 -41.8455 181 -42.7661 182 -42.7661 183 -42.7661 184 -42.7661 185 -41.8250 186 -41.8250 187 -41.8250 188 -41.8250 189 -43.0874 190 -43.0874 191 -43.0874 192 -43.0874 193 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0.014066 0.000273 -0.005834 12.07127 2.99725 10.22512 0.003262 -0.013996 0.001134 12.07127 13.05835 10.22512 0.003262 0.013996 0.001134 2.13172 11.02505 10.22512 0.003262 -0.013996 0.001134 2.13172 5.03055 10.22512 0.003262 0.013996 0.001134 6.34088 5.39051 7.25588 -0.003512 0.006033 -0.018992 6.34088 10.66509 7.25588 -0.003512 -0.006033 -0.018992 16.28043 13.41831 7.25588 -0.003512 0.006033 -0.018992 16.28043 2.63729 7.25588 -0.003512 -0.006033 -0.018992 13.24050 5.30265 6.83053 0.011226 -0.006943 -0.003653 13.24050 10.75295 6.83053 0.011226 0.006943 -0.003653 3.30095 13.33045 6.83053 0.011226 -0.006943 -0.003653 3.30095 2.72515 6.83053 0.011226 0.006943 -0.003653 14.09522 2.78205 11.63450 -0.013589 -0.006968 0.006048 14.09522 13.27355 11.63450 -0.013589 0.006968 0.006048 4.15567 10.80985 11.63450 -0.013589 -0.006968 0.006048 4.15567 5.24575 11.63450 -0.013589 0.006968 0.006048 8.51900 -0.00000 4.48070 0.005437 0.000000 -0.010380 18.45855 8.02780 4.48070 0.005437 0.000000 -0.010380 11.30722 -0.00000 7.88175 -0.023229 0.000000 0.001598 1.36767 8.02780 7.88175 -0.023229 0.000000 0.001598 19.65888 -0.00000 8.95210 -0.007730 0.000000 -0.004760 9.71933 8.02780 8.95210 -0.007730 0.000000 -0.004760 19.87240 -0.00000 4.83811 -0.002137 0.000000 0.001704 9.93285 8.02780 4.83811 -0.002137 0.000000 0.001704 5.29250 3.05131 8.85480 0.011220 -0.005444 0.000948 5.29250 13.00429 8.85480 0.011220 0.005444 0.000948 15.23205 11.07911 8.85480 0.011220 -0.005444 0.000948 15.23205 4.97649 8.85480 0.011220 0.005444 0.000948 14.23759 2.97619 5.20470 0.000857 -0.007270 0.001459 14.23759 13.07941 5.20470 0.000857 0.007270 0.001459 4.29804 11.00399 5.20470 0.000857 -0.007270 0.001459 4.29804 5.05161 5.20470 0.000857 0.007270 0.001459 6.73530 5.76448 4.14607 -0.006764 0.002150 0.002742 6.73530 10.29112 4.14607 -0.006764 -0.002150 0.002742 16.67485 13.79228 4.14607 -0.006764 0.002150 0.002742 16.67485 2.26332 4.14607 -0.006764 -0.002150 0.002742 10.00974 6.16070 11.71308 0.010201 -0.001839 0.001847 10.00974 9.89490 11.71308 0.010201 0.001839 0.001847 0.07019 14.18850 11.71308 0.010201 -0.001839 0.001847 0.07019 1.86710 11.71308 0.010201 0.001839 0.001847 9.29310 1.84074 7.55146 0.015601 -0.010147 -0.006370 9.29310 14.21486 7.55146 0.015601 0.010147 -0.006370 19.23265 9.86854 7.55146 0.015601 -0.010147 -0.006370 19.23265 6.18706 7.55146 0.015601 0.010147 -0.006370 10.31614 2.01387 4.92668 -0.011034 0.003767 -0.000656 10.31614 14.04173 4.92668 -0.011034 -0.003767 -0.000656 0.37659 10.04167 4.92668 -0.011034 0.003767 -0.000656 0.37659 6.01393 4.92668 -0.011034 -0.003767 -0.000656 5.96069 2.94137 5.86071 0.000228 -0.001846 -0.007540 5.96069 13.11423 5.86071 0.000228 0.001846 -0.007540 15.90024 10.96917 5.86071 0.000228 -0.001846 -0.007540 15.90024 5.08643 5.86071 0.000228 0.001846 -0.007540 13.51071 2.59056 8.06481 0.003033 -0.001391 -0.018157 13.51071 13.46504 8.06481 0.003033 0.001391 -0.018157 3.57116 10.61836 8.06481 0.003033 -0.001391 -0.018157 3.57116 5.43724 8.06481 0.003033 0.001391 -0.018157 17.44936 -0.00000 10.37263 0.004399 0.000000 0.001430 7.50981 8.02780 10.37263 0.004399 0.000000 0.001430 8.70176 -0.00000 13.18114 0.003931 0.000000 -0.000852 18.64131 8.02780 13.18114 0.003931 0.000000 -0.000852 9.83349 -0.00000 14.29415 0.003255 0.000000 0.012279 19.77304 8.02780 14.29415 0.003255 0.000000 0.012279 8.34066 -0.00000 3.52409 -0.001669 0.000000 0.009407 18.28021 8.02780 3.52409 -0.001669 0.000000 0.009407 11.95832 -0.00000 8.61002 0.011357 0.000000 0.010829 2.01877 8.02780 8.61002 0.011357 0.000000 0.010829 7.61069 -0.00000 4.90436 -0.012561 0.000000 0.005917 17.55024 8.02780 4.90436 -0.012561 0.000000 0.005917 11.85299 -0.00000 7.05821 0.011015 0.000000 -0.004924 1.91344 8.02780 7.05821 0.011015 0.000000 -0.004924 18.83372 -0.00000 9.52019 0.016203 0.000000 -0.012977 8.89417 8.02780 9.52019 0.016203 0.000000 -0.012977 0.77573 -0.00000 4.21168 -0.002029 0.000000 0.001469 10.71528 8.02780 4.21168 -0.002029 0.000000 0.001469 0.54425 -0.00000 9.55158 0.007686 0.000000 0.009727 10.48380 8.02780 9.55158 0.007686 0.000000 0.009727 19.07037 -0.00000 4.29607 -0.002635 0.000000 0.002271 9.13082 8.02780 4.29607 -0.002635 0.000000 0.002271 4.55400 2.72722 9.44690 0.001727 0.002210 -0.000800 4.55400 13.32838 9.44690 0.001727 -0.002210 -0.000800 14.49355 10.75502 9.44690 0.001727 0.002210 -0.000800 14.49355 5.30058 9.44690 0.001727 -0.002210 -0.000800 15.09513 2.72869 4.76400 -0.000689 -0.003348 -0.004711 15.09513 13.32691 4.76400 -0.000689 0.003348 -0.004711 5.15558 10.75649 4.76400 -0.000689 -0.003348 -0.004711 5.15558 5.29911 4.76400 -0.000689 0.003348 -0.004711 6.17020 2.67336 9.16317 -0.004547 0.006539 -0.000072 6.17020 13.38224 9.16317 -0.004547 -0.006539 -0.000072 16.10975 10.70116 9.16317 -0.004547 0.006539 -0.000072 16.10975 5.35444 9.16317 -0.004547 -0.006539 -0.000072 13.69539 2.15653 5.22548 -0.003231 0.002282 -0.000203 13.69539 13.89907 5.22548 -0.003231 -0.002282 -0.000203 3.75584 10.18433 5.22548 -0.003231 0.002282 -0.000203 3.75584 5.87127 5.22548 -0.003231 -0.002282 -0.000203 7.41044 5.27250 4.67880 0.001960 0.011336 -0.000546 7.41044 10.78310 4.67880 0.001960 -0.011336 -0.000546 17.34999 13.30030 4.67880 0.001960 0.011336 -0.000546 17.34999 2.75530 4.67880 0.001960 -0.011336 -0.000546 9.12969 6.16367 12.25681 -0.008643 0.002076 -0.003115 9.12969 9.89193 12.25681 -0.008643 -0.002076 -0.003115 19.06924 14.19147 12.25681 -0.008643 0.002076 -0.003115 19.06924 1.86413 12.25681 -0.008643 -0.002076 -0.003115 6.95887 5.60434 3.21473 -0.002045 0.014061 0.000666 6.95887 10.45126 3.21473 -0.002045 -0.014061 0.000666 16.89842 13.63214 3.21473 -0.002045 0.014061 0.000666 16.89842 2.42346 3.21473 -0.002045 -0.014061 0.000666 10.65031 6.70997 12.19384 -0.001315 -0.005304 -0.008957 10.65031 9.34563 12.19384 -0.001315 0.005304 -0.008957 0.71076 14.73777 12.19384 -0.001315 -0.005304 -0.008957 0.71076 1.31783 12.19384 -0.001315 0.005304 -0.008957 8.66105 1.97602 8.33448 -0.007685 0.007348 0.009706 8.66105 14.07958 8.33448 -0.007685 -0.007348 0.009706 18.60060 10.00382 8.33448 -0.007685 0.007348 0.009706 18.60060 6.05178 8.33448 -0.007685 -0.007348 0.009706 11.17668 1.53369 4.87720 0.006766 -0.007826 -0.003044 11.17668 14.52191 4.87720 0.006766 0.007826 -0.003044 1.23713 9.56149 4.87720 0.006766 -0.007826 -0.003044 1.23713 6.49411 4.87720 0.006766 0.007826 -0.003044 9.98112 1.18964 7.84398 -0.005330 0.004769 -0.001383 9.98112 14.86596 7.84398 -0.005330 -0.004769 -0.001383 0.04157 9.21744 7.84398 -0.005330 0.004769 -0.001383 0.04157 6.83816 7.84398 -0.005330 -0.004769 -0.001383 9.62604 1.30130 4.85072 0.000942 0.001411 0.003070 9.62604 14.75430 4.85072 0.000942 -0.001411 0.003070 19.56559 9.32910 4.85072 0.000942 0.001411 0.003070 19.56559 6.72650 4.85072 0.000942 -0.001411 0.003070 5.97896 1.95319 5.90228 0.003595 0.001985 -0.000519 5.97896 14.10241 5.90228 0.003595 -0.001985 -0.000519 15.91851 9.98099 5.90228 0.003595 0.001985 -0.000519 15.91851 6.07461 5.90228 0.003595 -0.001985 -0.000519 13.95247 1.76520 8.39270 0.004677 -0.006157 0.003694 13.95247 14.29040 8.39270 0.004677 0.006157 0.003694 4.01292 9.79300 8.39270 0.004677 -0.006157 0.003694 4.01292 6.26260 8.39270 0.004677 0.006157 0.003694 6.89392 3.28071 5.91792 0.004122 0.002219 0.002631 6.89392 12.77489 5.91792 0.004122 -0.002219 0.002631 16.83347 11.30851 5.91792 0.004122 0.002219 0.002631 16.83347 4.74709 5.91792 0.004122 -0.002219 0.002631 12.91183 2.84401 8.83876 -0.006364 0.002328 0.013537 12.91183 13.21159 8.83876 -0.006364 -0.002328 0.013537 2.97228 10.87181 8.83876 -0.006364 0.002328 0.013537 2.97228 5.18379 8.83876 -0.006364 -0.002328 0.013537 16.51350 -0.00000 10.05884 0.007628 0.000000 0.001322 6.57395 8.02780 10.05884 0.007628 0.000000 0.001322 17.46760 -0.00000 11.36160 0.001600 0.000000 0.002816 7.52805 8.02780 11.36160 0.001600 0.000000 0.002816 19.75030 -0.00000 6.92894 -0.026126 0.000000 -0.001692 9.81075 8.02780 6.92894 -0.026126 0.000000 -0.001692 10.77894 -0.00000 11.66245 -0.028006 0.000000 0.001669 0.83939 8.02780 11.66245 -0.028006 0.000000 0.001669 14.70455 3.94088 7.16194 0.002864 0.001971 0.005373 14.70455 12.11472 7.16194 0.002864 -0.001971 0.005373 4.76500 11.96868 7.16194 0.002864 0.001971 0.005373 4.76500 4.08692 7.16194 0.002864 -0.001971 0.005373 9.98027 3.33736 6.45870 -0.021471 0.006457 0.005228 9.98027 12.71824 6.45870 -0.021471 -0.006457 0.005228 0.04072 11.36516 6.45870 -0.021471 0.006457 0.005228 0.04072 4.69044 6.45870 -0.021471 -0.006457 0.005228 10.82024 4.49618 10.94903 -0.008666 0.006363 -0.001835 10.82024 11.55942 10.94903 -0.008666 -0.006363 -0.001835 0.88069 12.52398 10.94903 -0.008666 0.006363 -0.001835 0.88069 3.53162 10.94903 -0.008666 -0.006363 -0.001835 ----------------------------------------------------------------------------------- total drift: 0.024501 -0.000000 0.054182 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0453433839 eV energy without entropy= -1361.0453433839 energy(sigma->0) = -1361.04534338 d Force = 0.6707680E-03[ 0.518E-03, 0.823E-03] d Energy = 0.7169701E-03-0.462E-04 d Force =-0.1826975E+02[-0.183E+02,-0.183E+02] d Ewald =-0.1826975E+02 0.982E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000717 1 .order -0.000671 -0.000823 -0.000518 (g-gl).g = 0.282E-02 g.g = 0.287E-02 gl.gl = 0.406E-02 g(Force) = 0.287E-02 g(Stress)= 0.000E+00 ortho =-0.532E-03 gamma = 0.69561 trial = 0.32960 opt step = 0.55181 (harmonic = 0.89023) maximal distance =0.00452038 next E = -1361.045532 (d E = -0.00091) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1177181E-02 (-0.1705139E-01) number of electron 1120.0000050 magnetization augmentation part 69.8545961 magnetization free energy = -0.134284325742E+04 energy without entropy= -0.134284325742E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3684925E-03 (-0.4063819E-03) number of electron 1120.0000050 magnetization augmentation part 69.8545324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9472 0.9472 free energy = -0.134284362591E+04 energy without entropy= -0.134284362591E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1681015E-04 (-0.7419500E-05) number of electron 1120.0000050 magnetization augmentation part 69.8544519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4530 1.0363 1.8698 free energy = -0.134284360910E+04 energy without entropy= -0.134284360910E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6637565E-06 (-0.5271624E-05) number of electron 1120.0000050 magnetization augmentation part 69.8544519 magnetization free energy = -0.134284360977E+04 energy without entropy= -0.134284360977E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5454 2 -38.5454 3 -39.5830 4 -39.5830 5 -39.1935 6 -39.1935 7 -39.5465 8 -39.5465 9 -38.2926 10 -38.2926 11 -38.2926 12 -38.2926 13 -39.8132 14 -39.8132 15 -39.8132 16 -39.8132 17 -98.0245 18 -98.0245 19 -98.0245 20 -98.0245 21 -98.9793 22 -98.9793 23 -98.9793 24 -98.9793 25 -98.9571 26 -98.9571 27 -98.9571 28 -98.9571 29 -97.7920 30 -97.7920 31 -97.7920 32 -97.7920 33 -95.3605 34 -95.3605 35 -95.3605 36 -95.3605 37 -96.5916 38 -96.5916 39 -97.2579 40 -97.2579 41 -97.9545 42 -97.9545 43 -98.0070 44 -98.0070 45 -96.5853 46 -96.5853 47 -96.5853 48 -96.5853 49 -77.2581 50 -77.2581 51 -77.2581 52 -77.2581 53 -77.5622 54 -77.5622 55 -77.5622 56 -77.5622 57 -77.3907 58 -77.3907 59 -77.3907 60 -77.3907 61 -77.7725 62 -77.7725 63 -77.7725 64 -77.7725 65 -79.2743 66 -79.2743 67 -77.6625 68 -77.6625 69 -77.6625 70 -77.6625 71 -78.9760 72 -78.9760 73 -78.9760 74 -78.9760 75 -78.4411 76 -78.4411 77 -78.4411 78 -78.4411 79 -78.2081 80 -78.2081 81 -78.2081 82 -78.2081 83 -78.4460 84 -78.4460 85 -78.4460 86 -78.4460 87 -78.6064 88 -78.6064 89 -78.6064 90 -78.6064 91 -78.5644 92 -78.5644 93 -78.5644 94 -78.5644 95 -77.6241 96 -77.6241 97 -77.6241 98 -77.6241 99 -77.5560 100 -77.5560 101 -77.5560 102 -77.5560 103 -78.7205 104 -78.7205 105 -78.7205 106 -78.7205 107 -78.7258 108 -78.7258 109 -78.7258 110 -78.7258 111 -77.2414 112 -77.2414 113 -77.2414 114 -77.2414 115 -80.2044 116 -80.2044 117 -79.2099 118 -79.2099 119 -78.1775 120 -78.1775 121 -78.8066 122 -78.8066 123 -78.6390 124 -78.6390 125 -78.6390 126 -78.6390 127 -79.4238 128 -79.4238 129 -79.4238 130 -79.4238 131 -79.8224 132 -79.8224 133 -79.8224 134 -79.8224 135 -78.4046 136 -78.4046 137 -78.4046 138 -78.4046 139 -78.5759 140 -78.5759 141 -78.5759 142 -78.5759 143 -79.5988 144 -79.5988 145 -79.5988 146 -79.5988 147 -79.3114 148 -79.3114 149 -79.3114 150 -79.3114 151 -78.4263 152 -78.4263 153 -78.4263 154 -78.4263 155 -78.2026 156 -78.2026 157 -42.7935 158 -42.7935 159 -43.3066 160 -43.3066 161 -44.2081 162 -44.2081 163 -42.9399 164 -42.9399 165 -43.1194 166 -43.1194 167 -42.6518 168 -42.6518 169 -41.1933 170 -41.1933 171 -41.7712 172 -41.7712 173 -42.1681 174 -42.1681 175 -43.0274 176 -43.0274 177 -41.8456 178 -41.8456 179 -41.8456 180 -41.8456 181 -42.7691 182 -42.7691 183 -42.7691 184 -42.7691 185 -41.8226 186 -41.8226 187 -41.8226 188 -41.8226 189 -43.0878 190 -43.0878 191 -43.0878 192 -43.0878 193 -43.1401 194 -43.1401 195 -43.1401 196 -43.1401 197 -40.6605 198 -40.6605 199 -40.6605 200 -40.6605 201 -43.9367 202 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0.00000 0.00000 78.37754 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.24583 -21.83006 -16.80520 0.00000 0.00000 -0.33494 ------------------------------------------------------------------------------------- Total -12.62793 7.19094 -5.95929 0.00000 0.00000 0.43490 in kB -2.48588 1.41557 -1.17312 0.00000 0.00000 0.08561 external pressure = -0.75 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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12.07154 13.05844 10.22511 -0.004819 0.012546 -0.005364 2.13199 11.02496 10.22511 -0.004819 -0.012546 -0.005364 2.13199 5.03064 10.22511 -0.004819 0.012546 -0.005364 6.34093 5.39065 7.25560 -0.013505 0.006430 -0.018043 6.34093 10.66495 7.25560 -0.013505 -0.006430 -0.018043 16.28048 13.41845 7.25560 -0.013505 0.006430 -0.018043 16.28048 2.63715 7.25560 -0.013505 -0.006430 -0.018043 13.24052 5.30241 6.83070 0.012124 -0.005756 -0.003895 13.24052 10.75319 6.83070 0.012124 0.005756 -0.003895 3.30097 13.33021 6.83070 0.012124 -0.005756 -0.003895 3.30097 2.72539 6.83070 0.012124 0.005756 -0.003895 14.09486 2.78216 11.63435 0.000911 -0.005881 0.007752 14.09486 13.27344 11.63435 0.000911 0.005881 0.007752 4.15531 10.80996 11.63435 0.000911 -0.005881 0.007752 4.15531 5.24564 11.63435 0.000911 0.005881 0.007752 8.51897 -0.00000 4.48114 -0.000713 -0.000000 -0.020523 18.45852 8.02780 4.48114 -0.000713 -0.000000 -0.020523 11.30740 -0.00000 7.88229 -0.035163 0.000000 -0.004350 1.36785 8.02780 7.88229 -0.035163 0.000000 -0.004350 19.65930 -0.00000 8.95213 -0.004670 0.000000 -0.001050 9.71975 8.02780 8.95213 -0.004670 -0.000000 -0.001050 19.87233 -0.00000 4.83818 -0.001440 0.000000 0.002310 9.93278 8.02780 4.83818 -0.001440 0.000000 0.002310 5.29266 3.05169 8.85465 0.019404 -0.009926 0.003915 5.29266 13.00391 8.85465 0.019404 0.009926 0.003915 15.23221 11.07949 8.85465 0.019404 -0.009926 0.003915 15.23221 4.97611 8.85465 0.019404 0.009926 0.003915 14.23732 2.97604 5.20476 -0.003575 -0.009063 0.003108 14.23732 13.07956 5.20476 -0.003575 0.009063 0.003108 4.29777 11.00384 5.20476 -0.003575 -0.009063 0.003108 4.29777 5.05176 5.20476 -0.003575 0.009063 0.003108 6.73519 5.76590 4.14650 -0.014481 0.001993 0.002024 6.73519 10.28970 4.14650 -0.014481 -0.001993 0.002024 16.67474 13.79370 4.14650 -0.014481 0.001993 0.002024 16.67474 2.26190 4.14650 -0.014481 -0.001993 0.002024 10.00980 6.16058 11.71233 0.011663 0.001854 0.006582 10.00980 9.89502 11.71233 0.011663 -0.001854 0.006582 0.07025 14.18838 11.71233 0.011663 0.001854 0.006582 0.07025 1.86722 11.71233 0.011663 -0.001854 0.006582 9.29318 1.84072 7.55164 0.020355 -0.013630 -0.008955 9.29318 14.21488 7.55164 0.020355 0.013630 -0.008955 19.23273 9.86852 7.55164 0.020355 -0.013630 -0.008955 19.23273 6.18708 7.55164 0.020355 0.013630 -0.008955 10.31572 2.01388 4.92683 -0.002444 0.004575 -0.001709 10.31572 14.04172 4.92683 -0.002444 -0.004575 -0.001709 0.37617 10.04168 4.92683 -0.002444 0.004575 -0.001709 0.37617 6.01392 4.92683 -0.002444 -0.004575 -0.001709 5.96070 2.94152 5.86032 -0.004180 0.002802 -0.006852 5.96070 13.11408 5.86032 -0.004180 -0.002802 -0.006852 15.90025 10.96932 5.86032 -0.004180 0.002802 -0.006852 15.90025 5.08628 5.86032 -0.004180 -0.002802 -0.006852 13.51072 2.59006 8.06479 0.004148 0.005652 -0.026008 13.51072 13.46554 8.06479 0.004148 -0.005652 -0.026008 3.57117 10.61786 8.06479 0.004148 0.005652 -0.026008 3.57117 5.43774 8.06479 0.004148 -0.005652 -0.026008 17.45010 -0.00000 10.37286 0.004017 0.000000 -0.009324 7.51055 8.02780 10.37286 0.004017 0.000000 -0.009324 8.70176 -0.00000 13.18134 0.007848 0.000000 -0.000814 18.64131 8.02780 13.18134 0.007848 -0.000000 -0.000814 9.83340 -0.00000 14.29418 0.005906 0.000000 0.022949 19.77295 8.02780 14.29418 0.005906 -0.000000 0.022949 8.34047 -0.00000 3.52433 0.000284 0.000000 0.020236 18.28002 8.02780 3.52433 0.000284 -0.000000 0.020236 11.95820 -0.00000 8.61047 0.019140 0.000000 0.020113 2.01865 8.02780 8.61047 0.019140 0.000000 0.020113 7.61057 -0.00000 4.90481 -0.010159 0.000000 0.004837 17.55012 8.02780 4.90481 -0.010159 0.000000 0.004837 11.85314 -0.00000 7.05890 0.013816 0.000000 -0.009963 1.91359 8.02780 7.05890 0.013816 0.000000 -0.009963 18.83433 -0.00000 9.52058 0.016378 0.000000 -0.014145 8.89478 8.02780 9.52058 0.016378 0.000000 -0.014145 0.77562 -0.00000 4.21168 -0.001668 0.000000 0.001883 10.71517 8.02780 4.21168 -0.001668 0.000000 0.001883 0.54492 -0.00000 9.55142 0.004680 0.000000 0.007161 10.48447 8.02780 9.55142 0.004680 0.000000 0.007161 19.07032 -0.00000 4.29617 -0.004252 0.000000 0.001618 9.13077 8.02780 4.29617 -0.004252 0.000000 0.001618 4.55431 2.72736 9.44675 -0.000319 0.002588 -0.000639 4.55431 13.32824 9.44675 -0.000319 -0.002588 -0.000639 14.49386 10.75516 9.44675 -0.000319 0.002588 -0.000639 14.49386 5.30044 9.44675 -0.000319 -0.002588 -0.000639 15.09473 2.72831 4.76417 0.001931 -0.004895 -0.006051 15.09473 13.32729 4.76417 0.001931 0.004895 -0.006051 5.15518 10.75611 4.76417 0.001931 -0.004895 -0.006051 5.15518 5.29949 4.76417 0.001931 0.004895 -0.006051 6.17041 2.67337 9.16311 -0.010034 0.010182 -0.003011 6.17041 13.38223 9.16311 -0.010034 -0.010182 -0.003011 16.10996 10.70117 9.16311 -0.010034 0.010182 -0.003011 16.10996 5.35443 9.16311 -0.010034 -0.010182 -0.003011 13.69488 2.15642 5.22584 -0.000326 0.005620 -0.000502 13.69488 13.89918 5.22584 -0.000326 -0.005620 -0.000502 3.75533 10.18422 5.22584 -0.000326 0.005620 -0.000502 3.75533 5.87138 5.22584 -0.000326 -0.005620 -0.000502 7.41008 5.27355 4.67883 0.008029 0.006925 0.003687 7.41008 10.78205 4.67883 0.008029 -0.006925 0.003687 17.34963 13.30135 4.67883 0.008029 0.006925 0.003687 17.34963 2.75425 4.67883 0.008029 -0.006925 0.003687 9.12987 6.16353 12.25633 -0.007968 0.002273 -0.003486 9.12987 9.89207 12.25633 -0.007968 -0.002273 -0.003486 19.06942 14.19133 12.25633 -0.007968 0.002273 -0.003486 19.06942 1.86427 12.25633 -0.007968 -0.002273 -0.003486 6.95844 5.60616 3.21513 -0.000602 0.012614 -0.004744 6.95844 10.44944 3.21513 -0.000602 -0.012614 -0.004744 16.89799 13.63396 3.21513 -0.000602 0.012614 -0.004744 16.89799 2.42164 3.21513 -0.000602 -0.012614 -0.004744 10.65059 6.70972 12.19310 -0.003939 -0.007124 -0.010463 10.65059 9.34588 12.19310 -0.003939 0.007124 -0.010463 0.71104 14.73752 12.19310 -0.003939 -0.007124 -0.010463 0.71104 1.31808 12.19310 -0.003939 0.007124 -0.010463 8.66103 1.97582 8.33443 -0.009671 0.007720 0.012701 8.66103 14.07978 8.33443 -0.009671 -0.007720 0.012701 18.60058 10.00362 8.33443 -0.009671 0.007720 0.012701 18.60058 6.05198 8.33443 -0.009671 -0.007720 0.012701 11.17646 1.53381 4.87740 0.001302 -0.006137 -0.002964 11.17646 14.52179 4.87740 0.001302 0.006137 -0.002964 1.23691 9.56161 4.87740 0.001302 -0.006137 -0.002964 1.23691 6.49399 4.87740 0.001302 0.006137 -0.002964 9.98130 1.18959 7.84418 -0.008277 0.007480 -0.002100 9.98130 14.86601 7.84418 -0.008277 -0.007480 -0.002100 0.04175 9.21739 7.84418 -0.008277 0.007480 -0.002100 0.04175 6.83821 7.84418 -0.008277 -0.007480 -0.002100 9.62568 1.30137 4.85082 -0.000753 -0.001483 0.003144 9.62568 14.75423 4.85082 -0.000753 0.001483 0.003144 19.56523 9.32917 4.85082 -0.000753 -0.001483 0.003144 19.56523 6.72643 4.85082 -0.000753 0.001483 0.003144 5.97888 1.95347 5.90215 0.004237 -0.002760 -0.000257 5.97888 14.10213 5.90215 0.004237 0.002760 -0.000257 15.91843 9.98127 5.90215 0.004237 -0.002760 -0.000257 15.91843 6.07433 5.90215 0.004237 0.002760 -0.000257 13.95273 1.76499 8.39262 0.007028 -0.011554 0.006390 13.95273 14.29061 8.39262 0.007028 0.011554 0.006390 4.01318 9.79279 8.39262 0.007028 -0.011554 0.006390 4.01318 6.26281 8.39262 0.007028 0.011554 0.006390 6.89384 3.28097 5.91740 0.007431 0.003091 0.003345 6.89384 12.77463 5.91740 0.007431 -0.003091 0.003345 16.83339 11.30877 5.91740 0.007431 0.003091 0.003345 16.83339 4.74683 5.91740 0.007431 -0.003091 0.003345 12.91201 2.84362 8.83861 -0.009372 0.003245 0.017933 12.91201 13.21198 8.83861 -0.009372 -0.003245 0.017933 2.97246 10.87142 8.83861 -0.009372 0.003245 0.017933 2.97246 5.18418 8.83861 -0.009372 -0.003245 0.017933 16.51434 -0.00000 10.05891 0.006776 0.000000 0.001727 6.57479 8.02780 10.05891 0.006776 0.000000 0.001727 17.46841 -0.00000 11.36160 0.000545 0.000000 0.013257 7.52886 8.02780 11.36160 0.000545 0.000000 0.013257 19.75035 -0.00000 6.92897 -0.025825 0.000000 -0.001425 9.81080 8.02780 6.92897 -0.025825 0.000000 -0.001425 10.77891 -0.00000 11.66244 -0.024909 0.000000 0.005100 0.83936 8.02780 11.66244 -0.024909 0.000000 0.005100 14.70448 3.94069 7.16178 0.003631 0.001459 0.006368 14.70448 12.11491 7.16178 0.003631 -0.001459 0.006368 4.76493 11.96849 7.16178 0.003631 0.001459 0.006368 4.76493 4.08711 7.16178 0.003631 -0.001459 0.006368 9.98010 3.33736 6.45875 -0.022801 0.007587 0.005370 9.98010 12.71824 6.45875 -0.022801 -0.007587 0.005370 0.04055 11.36516 6.45875 -0.022801 0.007587 0.005370 0.04055 4.69044 6.45875 -0.022801 -0.007587 0.005370 10.82011 4.49609 10.94854 -0.007210 0.004671 -0.001322 10.82011 11.55951 10.94854 -0.007210 -0.004671 -0.001322 0.88056 12.52389 10.94854 -0.007210 0.004671 -0.001322 0.88056 3.53171 10.94854 -0.007210 -0.004671 -0.001322 ----------------------------------------------------------------------------------- total drift: 0.043915 -0.000000 0.032932 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0456074226 eV energy without entropy= -1361.0456074226 energy(sigma->0) = -1361.04560742 d Force = 0.2245110E-03[ 0.995E-04, 0.350E-03] d Energy = 0.2640387E-03-0.395E-04 d Force =-0.1231576E+02[-0.123E+02,-0.123E+02] d Ewald =-0.1231576E+02 0.140E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5153968E-03 (-0.2122437E-01) number of electron 1120.0000050 magnetization augmentation part 69.8550369 magnetization free energy = -0.134284309370E+04 energy without entropy= -0.134284309370E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4620065E-03 (-0.5424979E-03) number of electron 1120.0000050 magnetization augmentation part 69.8545155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0595 1.0595 free energy = -0.134284355571E+04 energy without entropy= -0.134284355571E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3536735E-04 (-0.1437660E-04) number of electron 1120.0000050 magnetization augmentation part 69.8545180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4519 1.0319 1.8718 free energy = -0.134284352034E+04 energy without entropy= -0.134284352034E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4038142E-05 (-0.7548769E-05) number of electron 1120.0000050 magnetization augmentation part 69.8545180 magnetization free energy = -0.134284351631E+04 energy without entropy= -0.134284351631E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5454 2 -38.5454 3 -39.5816 4 -39.5816 5 -39.1934 6 -39.1934 7 -39.5477 8 -39.5477 9 -38.2934 10 -38.2934 11 -38.2934 12 -38.2934 13 -39.8123 14 -39.8123 15 -39.8123 16 -39.8123 17 -98.0252 18 -98.0252 19 -98.0252 20 -98.0252 21 -98.9811 22 -98.9811 23 -98.9811 24 -98.9811 25 -98.9567 26 -98.9567 27 -98.9567 28 -98.9567 29 -97.7898 30 -97.7898 31 -97.7898 32 -97.7898 33 -95.3618 34 -95.3618 35 -95.3618 36 -95.3618 37 -96.5912 38 -96.5912 39 -97.2583 40 -97.2583 41 -97.9543 42 -97.9543 43 -98.0064 44 -98.0064 45 -96.5864 46 -96.5864 47 -96.5864 48 -96.5864 49 -77.2597 50 -77.2597 51 -77.2597 52 -77.2597 53 -77.5610 54 -77.5610 55 -77.5610 56 -77.5610 57 -77.3958 58 -77.3958 59 -77.3958 60 -77.3958 61 -77.7749 62 -77.7749 63 -77.7749 64 -77.7749 65 -79.2757 66 -79.2757 67 -77.6632 68 -77.6632 69 -77.6632 70 -77.6632 71 -78.9783 72 -78.9783 73 -78.9783 74 -78.9783 75 -78.4440 76 -78.4440 77 -78.4440 78 -78.4440 79 -78.2120 80 -78.2120 81 -78.2120 82 -78.2120 83 -78.4425 84 -78.4425 85 -78.4425 86 -78.4425 87 -78.6055 88 -78.6055 89 -78.6055 90 -78.6055 91 -78.5651 92 -78.5651 93 -78.5651 94 -78.5651 95 -77.6195 96 -77.6195 97 -77.6195 98 -77.6195 99 -77.5554 100 -77.5554 101 -77.5554 102 -77.5554 103 -78.7204 104 -78.7204 105 -78.7204 106 -78.7204 107 -78.7239 108 -78.7239 109 -78.7239 110 -78.7239 111 -77.2373 112 -77.2373 113 -77.2373 114 -77.2373 115 -80.2033 116 -80.2033 117 -79.2068 118 -79.2068 119 -78.1783 120 -78.1783 121 -78.8065 122 -78.8065 123 -78.6402 124 -78.6402 125 -78.6402 126 -78.6402 127 -79.4226 128 -79.4226 129 -79.4226 130 -79.4226 131 -79.8232 132 -79.8232 133 -79.8232 134 -79.8232 135 -78.4055 136 -78.4055 137 -78.4055 138 -78.4055 139 -78.5750 140 -78.5750 141 -78.5750 142 -78.5750 143 -79.5964 144 -79.5964 145 -79.5964 146 -79.5964 147 -79.3110 148 -79.3110 149 -79.3110 150 -79.3110 151 -78.4244 152 -78.4244 153 -78.4244 154 -78.4244 155 -78.2025 156 -78.2025 157 -42.7982 158 -42.7982 159 -43.3013 160 -43.3013 161 -44.2133 162 -44.2133 163 -42.9294 164 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0.000035 13.24076 10.75353 6.83080 -0.000135 0.002621 0.000035 3.30121 13.32987 6.83080 -0.000135 -0.002621 0.000035 3.30121 2.72573 6.83080 -0.000135 0.002621 0.000035 14.09453 2.78215 11.63435 0.010255 -0.000226 0.006282 14.09453 13.27345 11.63435 0.010255 0.000226 0.006282 4.15498 10.80995 11.63435 0.010255 -0.000226 0.006282 4.15498 5.24565 11.63435 0.010255 0.000226 0.006282 8.51892 -0.00000 4.48119 -0.011810 0.000000 0.011833 18.45847 8.02780 4.48119 -0.011810 0.000000 0.011833 11.30695 -0.00000 7.88273 0.006156 0.000000 0.006606 1.36740 8.02780 7.88273 0.006156 0.000000 0.006606 19.65961 -0.00000 8.95213 0.020784 0.000000 0.000471 9.72006 8.02780 8.95213 0.020784 0.000000 0.000471 19.87224 -0.00000 4.83829 -0.002213 -0.000000 0.000731 9.93269 8.02780 4.83829 -0.002213 0.000000 0.000731 5.29317 3.05189 8.85458 0.000946 -0.004232 0.001089 5.29317 13.00371 8.85458 0.000946 0.004232 0.001089 15.23272 11.07969 8.85458 0.000946 -0.004232 0.001089 15.23272 4.97591 8.85458 0.000946 0.004232 0.001089 14.23700 2.97574 5.20488 0.002526 -0.002982 0.000591 14.23700 13.07986 5.20488 0.002526 0.002982 0.000591 4.29745 11.00354 5.20488 0.002526 -0.002982 0.000591 4.29745 5.05206 5.20488 0.002526 0.002982 0.000591 6.73483 5.76731 4.14694 -0.011460 0.000671 0.001534 6.73483 10.28829 4.14694 -0.011460 -0.000671 0.001534 16.67438 13.79511 4.14694 -0.011460 0.000671 0.001534 16.67438 2.26049 4.14694 -0.011460 -0.000671 0.001534 10.01006 6.16049 11.71173 -0.006913 -0.007603 0.000580 10.01006 9.89511 11.71173 -0.006913 0.007603 0.000580 0.07051 14.18829 11.71173 -0.006913 -0.007603 0.000580 0.07051 1.86731 11.71173 -0.006913 0.007603 0.000580 9.29363 1.84046 7.55165 -0.009960 0.004908 0.001475 9.29363 14.21514 7.55165 -0.009960 -0.004908 0.001475 19.23318 9.86826 7.55165 -0.009960 0.004908 0.001475 19.23318 6.18734 7.55165 -0.009960 -0.004908 0.001475 10.31527 2.01398 4.92694 0.008535 -0.000136 -0.002677 10.31527 14.04162 4.92694 0.008535 0.000136 -0.002677 0.37572 10.04178 4.92694 0.008535 -0.000136 -0.002677 0.37572 6.01382 4.92694 0.008535 0.000136 -0.002677 5.96064 2.94171 5.85982 0.001753 0.005069 -0.005113 5.96064 13.11389 5.85982 0.001753 -0.005069 -0.005113 15.90019 10.96951 5.85982 0.001753 0.005069 -0.005113 15.90019 5.08609 5.85982 0.001753 -0.005069 -0.005113 13.51081 2.58968 8.06431 -0.003367 -0.001051 -0.003056 13.51081 13.46592 8.06431 -0.003367 0.001051 -0.003056 3.57126 10.61748 8.06431 -0.003367 -0.001051 -0.003056 3.57126 5.43812 8.06431 -0.003367 0.001051 -0.003056 17.45090 -0.00000 10.37293 0.008331 0.000000 0.001006 7.51135 8.02780 10.37293 0.008331 0.000000 0.001006 8.70190 -0.00000 13.18152 -0.003313 0.000000 -0.002447 18.64145 8.02780 13.18152 -0.003313 -0.000000 -0.002447 9.83342 -0.00000 14.29462 0.001976 0.000000 -0.002602 19.77297 8.02780 14.29462 0.001976 0.000000 -0.002602 8.34028 -0.00000 3.52492 -0.004180 0.000000 -0.004070 18.27983 8.02780 3.52492 -0.004180 0.000000 -0.004070 11.95842 -0.00000 8.61127 -0.004837 0.000000 -0.003375 2.01887 8.02780 8.61127 -0.004837 0.000000 -0.003375 7.61028 -0.00000 4.90532 0.004124 0.000000 -0.002978 17.54983 8.02780 4.90532 0.004124 0.000000 -0.002978 11.85354 -0.00000 7.05939 0.001854 0.000000 0.002436 1.91399 8.02780 7.05939 0.001854 0.000000 0.002436 18.83522 -0.00000 9.52070 0.003664 0.000000 -0.006766 8.89567 8.02780 9.52070 0.003664 -0.000000 -0.006766 0.77549 -0.00000 4.21171 -0.001297 0.000000 0.002178 10.71504 8.02780 4.21171 -0.001297 -0.000000 0.002178 0.54565 -0.00000 9.55139 -0.006322 0.000000 -0.002580 10.48520 8.02780 9.55139 -0.006322 0.000000 -0.002580 19.07020 -0.00000 4.29629 -0.003457 0.000000 0.002051 9.13065 8.02780 4.29629 -0.003457 -0.000000 0.002051 4.55460 2.72755 9.44659 0.002404 0.003756 -0.002968 4.55460 13.32805 9.44659 0.002404 -0.003756 -0.002968 14.49415 10.75535 9.44659 0.002404 0.003756 -0.002968 14.49415 5.30025 9.44659 0.002404 -0.003756 -0.002968 15.09438 2.72785 4.76423 -0.000694 -0.005318 -0.004711 15.09438 13.32775 4.76423 -0.000694 0.005318 -0.004711 5.15483 10.75565 4.76423 -0.000694 -0.005318 -0.004711 5.15483 5.29995 4.76423 -0.000694 0.005318 -0.004711 6.17044 2.67355 9.16300 0.002052 0.004826 0.000751 6.17044 13.38205 9.16300 0.002052 -0.004826 0.000751 16.10999 10.70135 9.16300 0.002052 0.004826 0.000751 16.10999 5.35425 9.16300 0.002052 -0.004826 0.000751 13.69439 2.15642 5.22617 -0.003012 0.000076 -0.000680 13.69439 13.89918 5.22617 -0.003012 -0.000076 -0.000680 3.75484 10.18422 5.22617 -0.003012 0.000076 -0.000680 3.75484 5.87138 5.22617 -0.003012 -0.000076 -0.000680 7.40988 5.27469 4.67893 0.005563 0.008818 0.001435 7.40988 10.78091 4.67893 0.005563 -0.008818 0.001435 17.34943 13.30249 4.67893 0.005563 0.008818 0.001435 17.34943 2.75311 4.67893 0.005563 -0.008818 0.001435 9.12989 6.16343 12.25581 -0.002709 0.002924 -0.005614 9.12989 9.89217 12.25581 -0.002709 -0.002924 -0.005614 19.06944 14.19123 12.25581 -0.002709 0.002924 -0.005614 19.06944 1.86437 12.25581 -0.002709 -0.002924 -0.005614 6.95802 5.60815 3.21543 -0.000674 0.012779 -0.003461 6.95802 10.44745 3.21543 -0.000674 -0.012779 -0.003461 16.89757 13.63595 3.21543 -0.000674 0.012779 -0.003461 16.89757 2.41965 3.21543 -0.000674 -0.012779 -0.003461 10.65079 6.70934 12.19221 0.006912 0.003129 -0.001519 10.65079 9.34626 12.19221 0.006912 -0.003129 -0.001519 0.71124 14.73714 12.19221 0.006912 0.003129 -0.001519 0.71124 1.31846 12.19221 0.006912 -0.003129 -0.001519 8.66083 1.97576 8.33461 0.002560 0.003953 -0.000457 8.66083 14.07984 8.33461 0.002560 -0.003953 -0.000457 18.60038 10.00356 8.33461 0.002560 0.003953 -0.000457 18.60038 6.05204 8.33461 0.002560 -0.003953 -0.000457 11.17627 1.53382 4.87754 -0.008890 -0.000708 -0.002181 11.17627 14.52178 4.87754 -0.008890 0.000708 -0.002181 1.23672 9.56162 4.87754 -0.008890 -0.000708 -0.002181 1.23672 6.49398 4.87754 -0.008890 0.000708 -0.002181 9.98133 1.18967 7.84434 0.005687 -0.005243 0.003729 9.98133 14.86593 7.84434 0.005687 0.005243 0.003729 0.04178 9.21747 7.84434 0.005687 -0.005243 0.003729 0.04178 6.83813 7.84434 0.005687 0.005243 0.003729 9.62532 1.30141 4.85097 -0.000904 -0.002479 0.002862 9.62532 14.75419 4.85097 -0.000904 0.002479 0.002862 19.56487 9.32921 4.85097 -0.000904 -0.002479 0.002862 19.56487 6.72639 4.85097 -0.000904 0.002479 0.002862 5.97887 1.95369 5.90203 0.004286 -0.003199 -0.000624 5.97887 14.10191 5.90203 0.004286 0.003199 -0.000624 15.91842 9.98149 5.90203 0.004286 -0.003199 -0.000624 15.91842 6.07411 5.90203 0.004286 0.003199 -0.000624 13.95310 1.76459 8.39265 0.002183 -0.001482 0.001088 13.95310 14.29101 8.39265 0.002183 0.001482 0.001088 4.01355 9.79239 8.39265 0.002183 -0.001482 0.001088 4.01355 6.26321 8.39265 0.002183 0.001482 0.001088 6.89391 3.28127 5.91696 0.001204 0.000671 0.002708 6.89391 12.77433 5.91696 0.001204 -0.000671 0.002708 16.83346 11.30907 5.91696 0.001204 0.000671 0.002708 16.83346 4.74653 5.91696 0.001204 -0.000671 0.002708 12.91201 2.84331 8.83879 0.000914 -0.001093 0.004223 12.91201 13.21229 8.83879 0.000914 0.001093 0.004223 2.97246 10.87111 8.83879 0.000914 -0.001093 0.004223 2.97246 5.18449 8.83879 0.000914 0.001093 0.004223 16.51526 -0.00000 10.05902 0.001731 0.000000 -0.000287 6.57571 8.02780 10.05902 0.001731 0.000000 -0.000287 17.46920 -0.00000 11.36183 0.000069 0.000000 0.005600 7.52965 8.02780 11.36183 0.000069 0.000000 0.005600 19.74993 -0.00000 6.92898 -0.021500 0.000000 -0.001466 9.81038 8.02780 6.92898 -0.021500 0.000000 -0.001466 10.77842 -0.00000 11.66252 -0.013328 0.000000 0.005732 0.83887 8.02780 11.66252 -0.013328 0.000000 0.005732 14.70447 3.94052 7.16173 0.004286 0.001120 0.005130 14.70447 12.11508 7.16173 0.004286 -0.001120 0.005130 4.76492 11.96832 7.16173 0.004286 0.001120 0.005130 4.76492 4.08728 7.16173 0.004286 -0.001120 0.005130 9.97951 3.33750 6.45890 -0.017159 0.005946 0.002455 9.97951 12.71810 6.45890 -0.017159 -0.005946 0.002455 0.03996 11.36530 6.45890 -0.017159 0.005946 0.002455 0.03996 4.69030 6.45890 -0.017159 -0.005946 0.002455 10.81986 4.49610 10.94804 -0.004748 0.000753 -0.001619 10.81986 11.55950 10.94804 -0.004748 -0.000753 -0.001619 0.88031 12.52390 10.94804 -0.004748 0.000753 -0.001619 0.88031 3.53170 10.94804 -0.004748 -0.000753 -0.001619 ----------------------------------------------------------------------------------- total drift: 0.014486 0.000000 0.077386 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0463692727 eV energy without entropy= -1361.0463692727 energy(sigma->0) = -1361.04636927 d Force = 0.6861519E-03[ 0.269E-03, 0.110E-02] d Energy = 0.7618502E-03-0.757E-04 d Force =-0.1156251E+02[-0.116E+02,-0.116E+02] d Ewald =-0.1156251E+02 0.183E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000762 1 .order -0.000686 -0.001104 -0.000269 (g-gl).g = 0.165E-02 g.g = 0.269E-02 gl.gl = 0.287E-02 g(Force) = 0.269E-02 g(Stress)= 0.000E+00 ortho = 0.448E-03 gamma = 0.57430 trial = 0.37404 opt step = 0.44697 (harmonic = 0.49436) maximal distance =0.00237478 next E = -1361.046396 (d E = -0.00079) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1341114E-03 (-0.8186917E-03) number of electron 1120.0000050 magnetization augmentation part 69.8545448 magnetization free energy = -0.134284338623E+04 energy without entropy= -0.134284338623E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1835641E-04 (-0.2174583E-04) number of electron 1120.0000050 magnetization augmentation part 69.8544563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1126 1.1126 free energy = -0.134284340459E+04 energy without entropy= -0.134284340459E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.7148483E-06 ( 0.1519838E-07) number of electron 1120.0000050 magnetization augmentation part 69.8544563 magnetization free energy = -0.134284340387E+04 energy without entropy= -0.134284340387E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5454 2 -38.5454 3 -39.5811 4 -39.5811 5 -39.1935 6 -39.1935 7 -39.5484 8 -39.5484 9 -38.2938 10 -38.2938 11 -38.2938 12 -38.2938 13 -39.8118 14 -39.8118 15 -39.8118 16 -39.8118 17 -98.0256 18 -98.0256 19 -98.0256 20 -98.0256 21 -98.9813 22 -98.9813 23 -98.9813 24 -98.9813 25 -98.9565 26 -98.9565 27 -98.9565 28 -98.9565 29 -97.7901 30 -97.7901 31 -97.7901 32 -97.7901 33 -95.3621 34 -95.3621 35 -95.3621 36 -95.3621 37 -96.5909 38 -96.5909 39 -97.2580 40 -97.2580 41 -97.9540 42 -97.9540 43 -98.0058 44 -98.0058 45 -96.5867 46 -96.5867 47 -96.5867 48 -96.5867 49 -77.2599 50 -77.2599 51 -77.2599 52 -77.2599 53 -77.5599 54 -77.5599 55 -77.5599 56 -77.5599 57 -77.3967 58 -77.3967 59 -77.3967 60 -77.3967 61 -77.7758 62 -77.7758 63 -77.7758 64 -77.7758 65 -79.2762 66 -79.2762 67 -77.6628 68 -77.6628 69 -77.6628 70 -77.6628 71 -78.9789 72 -78.9789 73 -78.9789 74 -78.9789 75 -78.4448 76 -78.4448 77 -78.4448 78 -78.4448 79 -78.2129 80 -78.2129 81 -78.2129 82 -78.2129 83 -78.4408 84 -78.4408 85 -78.4408 86 -78.4408 87 -78.6047 88 -78.6047 89 -78.6047 90 -78.6047 91 -78.5653 92 -78.5653 93 -78.5653 94 -78.5653 95 -77.6193 96 -77.6193 97 -77.6193 98 -77.6193 99 -77.5561 100 -77.5561 101 -77.5561 102 -77.5561 103 -78.7208 104 -78.7208 105 -78.7208 106 -78.7208 107 -78.7238 108 -78.7238 109 -78.7238 110 -78.7238 111 -77.2358 112 -77.2358 113 -77.2358 114 -77.2358 115 -80.2026 116 -80.2026 117 -79.2065 118 -79.2065 119 -78.1789 120 -78.1789 121 -78.8065 122 -78.8065 123 -78.6409 124 -78.6409 125 -78.6409 126 -78.6409 127 -79.4222 128 -79.4222 129 -79.4222 130 -79.4222 131 -79.8246 132 -79.8246 133 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0.014530 -0.006122 0.009772 18.36259 3.05736 8.47418 0.014530 0.006122 0.009772 11.27262 4.73325 5.48986 0.007289 0.000539 0.011022 11.27262 11.32235 5.48986 0.007289 -0.000539 0.011022 1.33307 12.76105 5.48986 0.007289 0.000539 0.011022 1.33307 3.29455 5.48986 0.007289 -0.000539 0.011022 8.27075 6.68275 6.71374 -0.002513 -0.003258 0.009211 8.27075 9.37285 6.71374 -0.002513 0.003258 0.009211 18.21030 14.71055 6.71374 -0.002513 -0.003258 0.009211 18.21030 1.34505 6.71374 -0.002513 0.003258 0.009211 11.32451 6.67370 7.00254 -0.000200 -0.000266 0.005058 11.32451 9.38190 7.00254 -0.000200 0.000266 0.005058 1.38496 14.70150 7.00254 -0.000200 -0.000266 0.005058 1.38496 1.35410 7.00254 -0.000200 0.000266 0.005058 9.68159 1.32552 10.62186 -0.009148 0.015027 -0.004156 9.68159 14.73008 10.62186 -0.009148 -0.015027 -0.004156 19.62114 9.35332 10.62186 -0.009148 0.015027 -0.004156 19.62114 6.70228 10.62186 -0.009148 -0.015027 -0.004156 12.07175 2.99679 10.22498 -0.010170 -0.006394 -0.011660 12.07175 13.05881 10.22498 -0.010170 0.006394 -0.011660 2.13220 11.02459 10.22498 -0.010170 -0.006394 -0.011660 2.13220 5.03101 10.22498 -0.010170 0.006394 -0.011660 6.34070 5.39095 7.25488 -0.003134 0.003491 -0.013926 6.34070 10.66465 7.25488 -0.003134 -0.003491 -0.013926 16.28025 13.41875 7.25488 -0.003134 0.003491 -0.013926 16.28025 2.63685 7.25488 -0.003134 -0.003491 -0.013926 13.24080 5.30201 6.83082 -0.001416 -0.002812 0.000991 13.24080 10.75359 6.83082 -0.001416 0.002812 0.000991 3.30125 13.32981 6.83082 -0.001416 -0.002812 0.000991 3.30125 2.72579 6.83082 -0.001416 0.002812 0.000991 14.09447 2.78215 11.63434 0.010814 0.000671 0.006155 14.09447 13.27345 11.63434 0.010814 -0.000671 0.006155 4.15492 10.80995 11.63434 0.010814 0.000671 0.006155 4.15492 5.24565 11.63434 0.010814 -0.000671 0.006155 8.51891 -0.00000 4.48120 -0.013876 -0.000000 0.017906 18.45846 8.02780 4.48120 -0.013876 -0.000000 0.017906 11.30686 -0.00000 7.88282 0.011335 -0.000000 0.009586 1.36731 8.02780 7.88282 0.011335 -0.000000 0.009586 19.65968 -0.00000 8.95213 0.025860 -0.000000 0.001180 9.72013 8.02780 8.95213 0.025860 -0.000000 0.001180 19.87223 -0.00000 4.83831 -0.002711 -0.000000 0.000813 9.93268 8.02780 4.83831 -0.002711 -0.000000 0.000813 5.29327 3.05193 8.85456 -0.001043 -0.003276 0.000991 5.29327 13.00367 8.85456 -0.001043 0.003276 0.000991 15.23282 11.07973 8.85456 -0.001043 -0.003276 0.000991 15.23282 4.97587 8.85456 -0.001043 0.003276 0.000991 14.23694 2.97568 5.20490 0.002744 -0.002580 0.000787 14.23694 13.07992 5.20490 0.002744 0.002580 0.000787 4.29739 11.00348 5.20490 0.002744 -0.002580 0.000787 4.29739 5.05212 5.20490 0.002744 0.002580 0.000787 6.73476 5.76759 4.14703 -0.011555 0.003598 0.002472 6.73476 10.28801 4.14703 -0.011555 -0.003598 0.002472 16.67431 13.79539 4.14703 -0.011555 0.003598 0.002472 16.67431 2.26021 4.14703 -0.011555 -0.003598 0.002472 10.01011 6.16047 11.71161 -0.009343 -0.009327 -0.001571 10.01011 9.89513 11.71161 -0.009343 0.009327 -0.001571 0.07056 14.18827 11.71161 -0.009343 -0.009327 -0.001571 0.07056 1.86733 11.71161 -0.009343 0.009327 -0.001571 9.29372 1.84041 7.55166 -0.014489 0.007612 0.003468 9.29372 14.21519 7.55166 -0.014489 -0.007612 0.003468 19.23327 9.86821 7.55166 -0.014489 0.007612 0.003468 19.23327 6.18739 7.55166 -0.014489 -0.007612 0.003468 10.31518 2.01400 4.92697 0.009056 -0.000445 -0.002434 10.31518 14.04160 4.92697 0.009056 0.000445 -0.002434 0.37563 10.04180 4.92697 0.009056 -0.000445 -0.002434 0.37563 6.01380 4.92697 0.009056 0.000445 -0.002434 5.96062 2.94175 5.85972 0.002517 0.005984 -0.006095 5.96062 13.11385 5.85972 0.002517 -0.005984 -0.006095 15.90017 10.96955 5.85972 0.002517 0.005984 -0.006095 15.90017 5.08605 5.85972 0.002517 -0.005984 -0.006095 13.51083 2.58961 8.06421 -0.004202 -0.003142 -0.000525 13.51083 13.46599 8.06421 -0.004202 0.003142 -0.000525 3.57128 10.61741 8.06421 -0.004202 -0.003142 -0.000525 3.57128 5.43819 8.06421 -0.004202 0.003142 -0.000525 17.45105 -0.00000 10.37294 0.010376 -0.000000 0.003259 7.51150 8.02780 10.37294 0.010376 -0.000000 0.003259 8.70193 -0.00000 13.18156 -0.005444 -0.000000 -0.002593 18.64148 8.02780 13.18156 -0.005444 -0.000000 -0.002593 9.83342 -0.00000 14.29471 0.001186 -0.000000 -0.007264 19.77297 8.02780 14.29471 0.001186 -0.000000 -0.007264 8.34025 -0.00000 3.52503 -0.005139 -0.000000 -0.008825 18.27980 8.02780 3.52503 -0.005139 -0.000000 -0.008825 11.95847 -0.00000 8.61143 -0.009616 -0.000000 -0.007660 2.01892 8.02780 8.61143 -0.009616 -0.000000 -0.007660 7.61022 -0.00000 4.90542 0.006766 -0.000000 -0.004278 17.54977 8.02780 4.90542 0.006766 -0.000000 -0.004278 11.85362 -0.00000 7.05949 -0.000495 -0.000000 0.004806 1.91407 8.02780 7.05949 -0.000495 -0.000000 0.004806 18.83540 -0.00000 9.52073 0.001205 -0.000000 -0.005196 8.89585 8.02780 9.52073 0.001205 -0.000000 -0.005196 0.77547 -0.00000 4.21171 -0.001219 -0.000000 0.002365 10.71502 8.02780 4.21171 -0.001219 -0.000000 0.002365 0.54580 -0.00000 9.55139 -0.008597 -0.000000 -0.004398 10.48535 8.02780 9.55139 -0.008597 -0.000000 -0.004398 19.07017 -0.00000 4.29631 -0.003311 -0.000000 0.002377 9.13062 8.02780 4.29631 -0.003311 -0.000000 0.002377 4.55466 2.72759 9.44656 0.002964 0.004039 -0.003318 4.55466 13.32801 9.44656 0.002964 -0.004039 -0.003318 14.49421 10.75539 9.44656 0.002964 0.004039 -0.003318 14.49421 5.30021 9.44656 0.002964 -0.004039 -0.003318 15.09431 2.72776 4.76424 -0.001399 -0.005477 -0.004241 15.09431 13.32784 4.76424 -0.001399 0.005477 -0.004241 5.15476 10.75556 4.76424 -0.001399 -0.005477 -0.004241 5.15476 5.30004 4.76424 -0.001399 0.005477 -0.004241 6.17044 2.67359 9.16298 0.004077 0.003930 0.001479 6.17044 13.38201 9.16298 0.004077 -0.003930 0.001479 16.10999 10.70139 9.16298 0.004077 0.003930 0.001479 16.10999 5.35421 9.16298 0.004077 -0.003930 0.001479 13.69429 2.15642 5.22623 -0.003608 -0.000956 -0.000528 13.69429 13.89918 5.22623 -0.003608 0.000956 -0.000528 3.75474 10.18422 5.22623 -0.003608 -0.000956 -0.000528 3.75474 5.87138 5.22623 -0.003608 0.000956 -0.000528 7.40984 5.27491 4.67895 0.004593 0.009573 0.001141 7.40984 10.78069 4.67895 0.004593 -0.009573 0.001141 17.34939 13.30271 4.67895 0.004593 0.009573 0.001141 17.34939 2.75289 4.67895 0.004593 -0.009573 0.001141 9.12989 6.16341 12.25571 -0.001744 0.003008 -0.005923 9.12989 9.89219 12.25571 -0.001744 -0.003008 -0.005923 19.06944 14.19121 12.25571 -0.001744 0.003008 -0.005923 19.06944 1.86439 12.25571 -0.001744 -0.003008 -0.005923 6.95794 5.60854 3.21549 -0.001069 0.013207 -0.002480 6.95794 10.44706 3.21549 -0.001069 -0.013207 -0.002480 16.89749 13.63634 3.21549 -0.001069 0.013207 -0.002480 16.89749 2.41926 3.21549 -0.001069 -0.013207 -0.002480 10.65083 6.70927 12.19203 0.008778 0.004862 0.000078 10.65083 9.34633 12.19203 0.008778 -0.004862 0.000078 0.71128 14.73707 12.19203 0.008778 0.004862 0.000078 0.71128 1.31853 12.19203 0.008778 -0.004862 0.000078 8.66079 1.97575 8.33465 0.004971 0.003143 -0.002871 8.66079 14.07985 8.33465 0.004971 -0.003143 -0.002871 18.60034 10.00355 8.33465 0.004971 0.003143 -0.002871 18.60034 6.05205 8.33465 0.004971 -0.003143 -0.002871 11.17623 1.53382 4.87757 -0.010764 0.000244 -0.001855 11.17623 14.52178 4.87757 -0.010764 -0.000244 -0.001855 1.23668 9.56162 4.87757 -0.010764 0.000244 -0.001855 1.23668 6.49398 4.87757 -0.010764 -0.000244 -0.001855 9.98134 1.18969 7.84437 0.008381 -0.007733 0.005008 9.98134 14.86591 7.84437 0.008381 0.007733 0.005008 0.04179 9.21749 7.84437 0.008381 -0.007733 0.005008 0.04179 6.83811 7.84437 0.008381 0.007733 0.005008 9.62525 1.30141 4.85100 -0.001001 -0.002674 0.002963 9.62525 14.75419 4.85100 -0.001001 0.002674 0.002963 19.56480 9.32921 4.85100 -0.001001 -0.002674 0.002963 19.56480 6.72639 4.85100 -0.001001 0.002674 0.002963 5.97887 1.95373 5.90200 0.004212 -0.003345 -0.000658 5.97887 14.10187 5.90200 0.004212 0.003345 -0.000658 15.91842 9.98153 5.90200 0.004212 -0.003345 -0.000658 15.91842 6.07407 5.90200 0.004212 0.003345 -0.000658 13.95317 1.76451 8.39266 0.001292 0.000185 0.000190 13.95317 14.29109 8.39266 0.001292 -0.000185 0.000190 4.01362 9.79231 8.39266 0.001292 0.000185 0.000190 4.01362 6.26329 8.39266 0.001292 -0.000185 0.000190 6.89392 3.28133 5.91687 -0.000132 0.000208 0.002630 6.89392 12.77427 5.91687 -0.000132 -0.000208 0.002630 16.83347 11.30913 5.91687 -0.000132 0.000208 0.002630 16.83347 4.74647 5.91687 -0.000132 -0.000208 0.002630 12.91201 2.84325 8.83883 0.002705 -0.001965 0.001797 12.91201 13.21235 8.83883 0.002705 0.001965 0.001797 2.97246 10.87105 8.83883 0.002705 -0.001965 0.001797 2.97246 5.18455 8.83883 0.002705 0.001965 0.001797 16.51544 -0.00000 10.05904 0.000693 -0.000000 -0.000549 6.57589 8.02780 10.05904 0.000693 -0.000000 -0.000549 17.46936 -0.00000 11.36187 -0.000020 -0.000000 0.004125 7.52981 8.02780 11.36187 -0.000020 -0.000000 0.004125 19.74985 -0.00000 6.92898 -0.020527 -0.000000 -0.001381 9.81030 8.02780 6.92898 -0.020527 -0.000000 -0.001381 10.77833 -0.00000 11.66253 -0.011376 -0.000000 0.005655 0.83878 8.02780 11.66253 -0.011376 -0.000000 0.005655 14.70447 3.94049 7.16172 0.004191 0.000956 0.004890 14.70447 12.11511 7.16172 0.004191 -0.000956 0.004890 4.76492 11.96829 7.16172 0.004191 0.000956 0.004890 4.76492 4.08731 7.16172 0.004191 -0.000956 0.004890 9.97940 3.33753 6.45893 -0.016133 0.005398 0.001901 9.97940 12.71807 6.45893 -0.016133 -0.005398 0.001901 0.03985 11.36533 6.45893 -0.016133 0.005398 0.001901 0.03985 4.69027 6.45893 -0.016133 -0.005398 0.001901 10.81981 4.49610 10.94794 -0.004224 -0.000076 -0.001651 10.81981 11.55950 10.94794 -0.004224 0.000076 -0.001651 0.88026 12.52390 10.94794 -0.004224 -0.000076 -0.001651 0.88026 3.53170 10.94794 -0.004224 0.000076 -0.001651 ----------------------------------------------------------------------------------- total drift: 0.027497 0.000000 0.044085 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0464236476 eV energy without entropy= -1361.0464236476 energy(sigma->0) = -1361.04642365 d Force = 0.4605148E-04[ 0.397E-04, 0.524E-04] d Energy = 0.5437487E-04-0.832E-05 d Force =-0.2254462E+01[-0.225E+01,-0.225E+01] d Ewald =-0.2254462E+01 0.161E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3828954E-03 (-0.3184978E-02) number of electron 1120.0000050 magnetization augmentation part 69.8547611 magnetization free energy = -0.134284302169E+04 energy without entropy= -0.134284302169E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6574909E-04 (-0.7902947E-04) number of electron 1120.0000050 magnetization augmentation part 69.8545255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0814 1.0814 free energy = -0.134284308744E+04 energy without entropy= -0.134284308744E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.4736226E-05 (-0.1663715E-05) number of electron 1120.0000050 magnetization augmentation part 69.8545255 magnetization free energy = -0.134284308271E+04 energy without entropy= -0.134284308271E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5454 2 -38.5454 3 -39.5804 4 -39.5804 5 -39.1935 6 -39.1935 7 -39.5493 8 -39.5493 9 -38.2943 10 -38.2943 11 -38.2943 12 -38.2943 13 -39.8112 14 -39.8112 15 -39.8112 16 -39.8112 17 -98.0261 18 -98.0261 19 -98.0261 20 -98.0261 21 -98.9818 22 -98.9818 23 -98.9818 24 -98.9818 25 -98.9563 26 -98.9563 27 -98.9563 28 -98.9563 29 -97.7896 30 -97.7896 31 -97.7896 32 -97.7896 33 -95.3627 34 -95.3627 35 -95.3627 36 -95.3627 37 -96.5906 38 -96.5906 39 -97.2579 40 -97.2579 41 -97.9537 42 -97.9537 43 -98.0051 44 -98.0051 45 -96.5871 46 -96.5871 47 -96.5871 48 -96.5871 49 -77.2606 50 -77.2606 51 -77.2606 52 -77.2606 53 -77.5590 54 -77.5590 55 -77.5590 56 -77.5590 57 -77.3988 58 -77.3988 59 -77.3988 60 -77.3988 61 -77.7769 62 -77.7769 63 -77.7769 64 -77.7769 65 -79.2771 66 -79.2771 67 -77.6631 68 -77.6631 69 -77.6631 70 -77.6631 71 -78.9798 72 -78.9798 73 -78.9798 74 -78.9798 75 -78.4459 76 -78.4459 77 -78.4459 78 -78.4459 79 -78.2146 80 -78.2146 81 -78.2146 82 -78.2146 83 -78.4390 84 -78.4390 85 -78.4390 86 -78.4390 87 -78.6041 88 -78.6041 89 -78.6041 90 -78.6041 91 -78.5656 92 -78.5656 93 -78.5656 94 -78.5656 95 -77.6178 96 -77.6178 97 -77.6178 98 -77.6178 99 -77.5564 100 -77.5564 101 -77.5564 102 -77.5564 103 -78.7207 104 -78.7207 105 -78.7207 106 -78.7207 107 -78.7231 108 -78.7231 109 -78.7231 110 -78.7231 111 -77.2342 112 -77.2342 113 -77.2342 114 -77.2342 115 -80.2018 116 -80.2018 117 -79.2051 118 -79.2051 119 -78.1795 120 -78.1795 121 -78.8064 122 -78.8064 123 -78.6416 124 -78.6416 125 -78.6416 126 -78.6416 127 -79.4215 128 -79.4215 129 -79.4215 130 -79.4215 131 -79.8248 132 -79.8248 133 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.24675 -21.83164 -16.80478 0.00000 0.00000 -0.33589 ------------------------------------------------------------------------------------- Total -12.75706 7.41775 -5.86520 0.00000 0.00000 0.51270 in kB -2.51130 1.46022 -1.15460 0.00000 0.00000 0.10093 external pressure = -0.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.012064 18.36248 3.05758 8.47417 0.015496 0.007004 0.012064 11.27268 4.73313 5.48993 0.007524 0.002715 0.013921 11.27268 11.32247 5.48993 0.007524 -0.002715 0.013921 1.33313 12.76093 5.48993 0.007524 0.002715 0.013921 1.33313 3.29467 5.48993 0.007524 -0.002715 0.013921 8.27080 6.68277 6.71388 -0.003459 -0.008222 0.010618 8.27080 9.37283 6.71388 -0.003459 0.008222 0.010618 18.21035 14.71057 6.71388 -0.003459 -0.008222 0.010618 18.21035 1.34503 6.71388 -0.003459 0.008222 0.010618 11.32456 6.67371 7.00255 -0.000409 0.000494 0.005789 11.32456 9.38189 7.00255 -0.000409 -0.000494 0.005789 1.38501 14.70151 7.00255 -0.000409 0.000494 0.005789 1.38501 1.35409 7.00255 -0.000409 -0.000494 0.005789 9.68172 1.32549 10.62188 -0.018410 0.021274 -0.002754 9.68172 14.73011 10.62188 -0.018410 -0.021274 -0.002754 19.62127 9.35329 10.62188 -0.018410 0.021274 -0.002754 19.62127 6.70231 10.62188 -0.018410 -0.021274 -0.002754 12.07181 2.99666 10.22494 -0.012331 -0.003860 -0.013643 12.07181 13.05894 10.22494 -0.012331 0.003860 -0.013643 2.13226 11.02446 10.22494 -0.012331 -0.003860 -0.013643 2.13226 5.03114 10.22494 -0.012331 0.003860 -0.013643 6.34062 5.39105 7.25465 0.000220 0.002384 -0.012664 6.34062 10.66455 7.25465 0.000220 -0.002384 -0.012664 16.28017 13.41885 7.25465 0.000220 0.002384 -0.012664 16.28017 2.63675 7.25465 0.000220 -0.002384 -0.012664 13.24090 5.30188 6.83085 -0.005965 -0.001192 0.002298 13.24090 10.75372 6.83085 -0.005965 0.001192 0.002298 3.30135 13.32968 6.83085 -0.005965 -0.001192 0.002298 3.30135 2.72592 6.83085 -0.005965 0.001192 0.002298 14.09434 2.78215 11.63434 0.015284 0.002758 0.005916 14.09434 13.27345 11.63434 0.015284 -0.002758 0.005916 4.15479 10.80995 11.63434 0.015284 0.002758 0.005916 4.15479 5.24565 11.63434 0.015284 -0.002758 0.005916 8.51889 -0.00000 4.48122 -0.018221 0.000000 0.030375 18.45844 8.02780 4.48122 -0.018221 0.000000 0.030375 11.30668 -0.00000 7.88299 0.026298 0.000000 0.013899 1.36713 8.02780 7.88299 0.026298 0.000000 0.013899 19.65980 -0.00000 8.95214 0.035459 0.000000 0.002002 9.72025 8.02780 8.95214 0.035459 0.000000 0.002002 19.87219 -0.00000 4.83835 -0.003066 0.000000 0.000248 9.93264 8.02780 4.83835 -0.003066 0.000000 0.000248 5.29346 3.05200 8.85454 -0.007281 -0.001701 -0.000250 5.29346 13.00360 8.85454 -0.007281 0.001701 -0.000250 15.23301 11.07980 8.85454 -0.007281 -0.001701 -0.000250 15.23301 4.97580 8.85454 -0.007281 0.001701 -0.000250 14.23681 2.97557 5.20495 0.005290 -0.000016 -0.000039 14.23681 13.08003 5.20495 0.005290 0.000016 -0.000039 4.29726 11.00337 5.20495 0.005290 -0.000016 -0.000039 4.29726 5.05223 5.20495 0.005290 0.000016 -0.000039 6.73461 5.76814 4.14721 -0.010312 0.002499 0.002689 6.73461 10.28746 4.14721 -0.010312 -0.002499 0.002689 16.67416 13.79594 4.14721 -0.010312 0.002499 0.002689 16.67416 2.25966 4.14721 -0.010312 -0.002499 0.002689 10.01022 6.16044 11.71138 -0.016381 -0.012841 -0.003281 10.01022 9.89516 11.71138 -0.016381 0.012841 -0.003281 0.07067 14.18824 11.71138 -0.016381 -0.012841 -0.003281 0.07067 1.86736 11.71138 -0.016381 0.012841 -0.003281 9.29390 1.84030 7.55166 -0.026415 0.014893 0.007553 9.29390 14.21530 7.55166 -0.026415 -0.014893 0.007553 19.23345 9.86810 7.55166 -0.026415 0.014893 0.007553 19.23345 6.18750 7.55166 -0.026415 -0.014893 0.007553 10.31501 2.01403 4.92701 0.012816 -0.001290 -0.002605 10.31501 14.04157 4.92701 0.012816 0.001290 -0.002605 0.37546 10.04183 4.92701 0.012816 -0.001290 -0.002605 0.37546 6.01377 4.92701 0.012816 0.001290 -0.002605 5.96060 2.94182 5.85953 0.004807 0.006673 -0.005455 5.96060 13.11378 5.85953 0.004807 -0.006673 -0.005455 15.90015 10.96962 5.85953 0.004807 0.006673 -0.005455 15.90015 5.08598 5.85953 0.004807 -0.006673 -0.005455 13.51086 2.58946 8.06402 -0.006904 -0.004976 0.008258 13.51086 13.46614 8.06402 -0.006904 0.004976 0.008258 3.57131 10.61726 8.06402 -0.006904 -0.004976 0.008258 3.57131 5.43834 8.06402 -0.006904 0.004976 0.008258 17.45136 -0.00000 10.37296 0.012303 0.000000 0.006695 7.51181 8.02780 10.37296 0.012303 0.000000 0.006695 8.70199 -0.00000 13.18163 -0.009722 0.000000 -0.003195 18.64154 8.02780 13.18163 -0.009722 0.000000 -0.003195 9.83343 -0.00000 14.29488 -0.000410 0.000000 -0.017187 19.77298 8.02780 14.29488 -0.000410 0.000000 -0.017187 8.34018 -0.00000 3.52526 -0.006999 0.000000 -0.018503 18.27973 8.02780 3.52526 -0.006999 0.000000 -0.018503 11.95856 -0.00000 8.61174 -0.018854 0.000000 -0.016660 2.01901 8.02780 8.61174 -0.018854 0.000000 -0.016660 7.61010 -0.00000 4.90562 0.012142 0.000000 -0.007165 17.54965 8.02780 4.90562 0.012142 0.000000 -0.007165 11.85378 -0.00000 7.05968 -0.005154 0.000000 0.009542 1.91423 8.02780 7.05968 -0.005154 0.000000 0.009542 18.83574 -0.00000 9.52077 -0.003605 0.000000 -0.002375 8.89619 8.02780 9.52077 -0.003605 0.000000 -0.002375 0.77541 -0.00000 4.21173 -0.001044 0.000000 0.002501 10.71496 8.02780 4.21173 -0.001044 0.000000 0.002501 0.54608 -0.00000 9.55138 -0.012957 0.000000 -0.008189 10.48563 8.02780 9.55138 -0.012957 0.000000 -0.008189 19.07012 -0.00000 4.29636 -0.002994 0.000000 0.002588 9.13057 8.02780 4.29636 -0.002994 0.000000 0.002588 4.55477 2.72766 9.44650 0.004101 0.004501 -0.004230 4.55477 13.32794 9.44650 0.004101 -0.004501 -0.004230 14.49432 10.75546 9.44650 0.004101 0.004501 -0.004230 14.49432 5.30014 9.44650 0.004101 -0.004501 -0.004230 15.09418 2.72759 4.76426 -0.002319 -0.005600 -0.003870 15.09418 13.32801 4.76426 -0.002319 0.005600 -0.003870 5.15463 10.75539 4.76426 -0.002319 -0.005600 -0.003870 5.15463 5.30021 4.76426 -0.002319 0.005600 -0.003870 6.17045 2.67366 9.16294 0.008673 0.001868 0.002944 6.17045 13.38194 9.16294 0.008673 -0.001868 0.002944 16.11000 10.70146 9.16294 0.008673 0.001868 0.002944 16.11000 5.35414 9.16294 0.008673 -0.001868 0.002944 13.69410 2.15642 5.22636 -0.004597 -0.003094 -0.000649 13.69410 13.89918 5.22636 -0.004597 0.003094 -0.000649 3.75455 10.18422 5.22636 -0.004597 -0.003094 -0.000649 3.75455 5.87138 5.22636 -0.004597 0.003094 -0.000649 7.40976 5.27535 4.67899 0.003638 0.010235 0.000310 7.40976 10.78025 4.67899 0.003638 -0.010235 0.000310 17.34931 13.30315 4.67899 0.003638 0.010235 0.000310 17.34931 2.75245 4.67899 0.003638 -0.010235 0.000310 9.12990 6.16337 12.25550 0.000314 0.003276 -0.006685 9.12990 9.89223 12.25550 0.000314 -0.003276 -0.006685 19.06945 14.19117 12.25550 0.000314 0.003276 -0.006685 19.06945 1.86443 12.25550 0.000314 -0.003276 -0.006685 6.95777 5.60931 3.21560 -0.001069 0.013150 -0.001957 6.95777 10.44629 3.21560 -0.001069 -0.013150 -0.001957 16.89732 13.63711 3.21560 -0.001069 0.013150 -0.001957 16.89732 2.41849 3.21560 -0.001069 -0.013150 -0.001957 10.65090 6.70912 12.19168 0.012964 0.008806 0.003670 10.65090 9.34648 12.19168 0.012964 -0.008806 0.003670 0.71135 14.73692 12.19168 0.012964 0.008806 0.003670 0.71135 1.31868 12.19168 0.012964 -0.008806 0.003670 8.66071 1.97572 8.33472 0.009742 0.001660 -0.007979 8.66071 14.07988 8.33472 0.009742 -0.001660 -0.007979 18.60026 10.00352 8.33472 0.009742 0.001660 -0.007979 18.60026 6.05208 8.33472 0.009742 -0.001660 -0.007979 11.17616 1.53382 4.87762 -0.014618 0.002297 -0.001525 11.17616 14.52178 4.87762 -0.014618 -0.002297 -0.001525 1.23661 9.56162 4.87762 -0.014618 0.002297 -0.001525 1.23661 6.49398 4.87762 -0.014618 -0.002297 -0.001525 9.98135 1.18972 7.84443 0.013821 -0.012678 0.007271 9.98135 14.86588 7.84443 0.013821 0.012678 0.007271 0.04180 9.21752 7.84443 0.013821 -0.012678 0.007271 0.04180 6.83808 7.84443 0.013821 0.012678 0.007271 9.62511 1.30143 4.85106 -0.001058 -0.003063 0.002878 9.62511 14.75417 4.85106 -0.001058 0.003063 0.002878 19.56466 9.32923 4.85106 -0.001058 -0.003063 0.002878 19.56466 6.72637 4.85106 -0.001058 0.003063 0.002878 5.97886 1.95382 5.90195 0.004251 -0.003494 -0.000783 5.97886 14.10178 5.90195 0.004251 0.003494 -0.000783 15.91841 9.98162 5.90195 0.004251 -0.003494 -0.000783 15.91841 6.07398 5.90195 0.004251 0.003494 -0.000783 13.95332 1.76435 8.39267 -0.000521 0.003982 -0.001815 13.95332 14.29125 8.39267 -0.000521 -0.003982 -0.001815 4.01377 9.79215 8.39267 -0.000521 0.003982 -0.001815 4.01377 6.26345 8.39267 -0.000521 -0.003982 -0.001815 6.89395 3.28145 5.91670 -0.002556 -0.000751 0.002421 6.89395 12.77415 5.91670 -0.002556 0.000751 0.002421 16.83350 11.30925 5.91670 -0.002556 -0.000751 0.002421 16.83350 4.74635 5.91670 -0.002556 0.000751 0.002421 12.91201 2.84312 8.83890 0.006685 -0.003610 -0.003568 12.91201 13.21248 8.83890 0.006685 0.003610 -0.003568 2.97246 10.87092 8.83890 0.006685 -0.003610 -0.003568 2.97246 5.18468 8.83890 0.006685 0.003610 -0.003568 16.51581 -0.00000 10.05908 -0.001687 0.000000 -0.001202 6.57626 8.02780 10.05908 -0.001687 0.000000 -0.001202 17.46967 -0.00000 11.36196 -0.000311 0.000000 0.001304 7.53012 8.02780 11.36196 -0.000311 0.000000 0.001304 19.74968 -0.00000 6.92899 -0.018625 0.000000 -0.001369 9.81013 8.02780 6.92899 -0.018625 0.000000 -0.001369 10.77814 -0.00000 11.66256 -0.006775 0.000000 0.005749 0.83859 8.02780 11.66256 -0.006775 0.000000 0.005749 14.70447 3.94043 7.16170 0.004347 0.000752 0.004350 14.70447 12.11517 7.16170 0.004347 -0.000752 0.004350 4.76492 11.96823 7.16170 0.004347 0.000752 0.004350 4.76492 4.08737 7.16170 0.004347 -0.000752 0.004350 9.97917 3.33758 6.45899 -0.013806 0.004740 0.000696 9.97917 12.71802 6.45899 -0.013806 -0.004740 0.000696 0.03962 11.36538 6.45899 -0.013806 0.004740 0.000696 0.03962 4.69022 6.45899 -0.013806 -0.004740 0.000696 10.81971 4.49610 10.94774 -0.003251 -0.001676 -0.001766 10.81971 11.55950 10.94774 -0.003251 0.001676 -0.001766 0.88016 12.52390 10.94774 -0.003251 -0.001676 -0.001766 0.88016 3.53170 10.94774 -0.003251 0.001676 -0.001766 ----------------------------------------------------------------------------------- total drift: 0.018154 -0.000000 0.049032 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0464361373 eV energy without entropy= -1361.0464361373 energy(sigma->0) = -1361.04643614 d Force = 0.1264699E-04[-0.542E-04, 0.795E-04] d Energy = 0.1248969E-04 0.157E-06 d Force =-0.4509048E+01[-0.451E+01,-0.451E+01] d Ewald =-0.4509047E+01-0.694E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4727768E-03 (-0.9155895E-02) number of electron 1120.0000050 magnetization augmentation part 69.8541248 magnetization free energy = -0.134284261467E+04 energy without entropy= -0.134284261467E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1834686E-03 (-0.2098953E-03) number of electron 1120.0000050 magnetization augmentation part 69.8543325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9386 0.9386 free energy = -0.134284279813E+04 energy without entropy= -0.134284279813E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8701099E-05 (-0.4145844E-05) number of electron 1120.0000050 magnetization augmentation part 69.8543325 magnetization free energy = -0.134284278943E+04 energy without entropy= -0.134284278943E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5454 2 -38.5454 3 -39.5797 4 -39.5797 5 -39.1933 6 -39.1933 7 -39.5497 8 -39.5497 9 -38.2946 10 -38.2946 11 -38.2946 12 -38.2946 13 -39.8108 14 -39.8108 15 -39.8108 16 -39.8108 17 -98.0265 18 -98.0265 19 -98.0265 20 -98.0265 21 -98.9828 22 -98.9828 23 -98.9828 24 -98.9828 25 -98.9558 26 -98.9558 27 -98.9558 28 -98.9558 29 -97.7887 30 -97.7887 31 -97.7887 32 -97.7887 33 -95.3631 34 -95.3631 35 -95.3631 36 -95.3631 37 -96.5905 38 -96.5905 39 -97.2579 40 -97.2579 41 -97.9534 42 -97.9534 43 -98.0043 44 -98.0043 45 -96.5873 46 -96.5873 47 -96.5873 48 -96.5873 49 -77.2600 50 -77.2600 51 -77.2599 52 -77.2599 53 -77.5578 54 -77.5578 55 -77.5578 56 -77.5578 57 -77.3983 58 -77.3983 59 -77.3983 60 -77.3983 61 -77.7772 62 -77.7772 63 -77.7772 64 -77.7772 65 -79.2780 66 -79.2780 67 -77.6635 68 -77.6635 69 -77.6635 70 -77.6635 71 -78.9821 72 -78.9821 73 -78.9821 74 -78.9821 75 -78.4449 76 -78.4449 77 -78.4449 78 -78.4449 79 -78.2146 80 -78.2146 81 -78.2146 82 -78.2146 83 -78.4380 84 -78.4380 85 -78.4380 86 -78.4380 87 -78.6051 88 -78.6051 89 -78.6051 90 -78.6051 91 -78.5652 92 -78.5652 93 -78.5652 94 -78.5652 95 -77.6196 96 -77.6196 97 -77.6196 98 -77.6196 99 -77.5562 100 -77.5562 101 -77.5562 102 -77.5562 103 -78.7212 104 -78.7212 105 -78.7212 106 -78.7212 107 -78.7232 108 -78.7232 109 -78.7232 110 -78.7232 111 -77.2338 112 -77.2338 113 -77.2338 114 -77.2338 115 -80.2015 116 -80.2015 117 -79.2044 118 -79.2044 119 -78.1799 120 -78.1799 121 -78.8068 122 -78.8068 123 -78.6424 124 -78.6424 125 -78.6424 126 -78.6424 127 -79.4207 128 -79.4207 129 -79.4207 130 -79.4207 131 -79.8256 132 -79.8256 133 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0.00000 0.00000 0.00000 0.00000 vdW -19.24628 -21.83168 -16.80388 -0.00000 0.00000 -0.33672 ------------------------------------------------------------------------------------- Total -12.77554 7.44682 -5.92150 0.00000 0.00000 0.51478 in kB -2.51493 1.46595 -1.16568 0.00000 0.00000 0.10134 external pressure = -0.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.07072 14.18809 11.71096 -0.016367 -0.011450 -0.002318 0.07072 1.86751 11.71096 -0.016367 0.011450 -0.002318 9.29400 1.84024 7.55172 -0.030207 0.015967 0.010877 9.29400 14.21536 7.55172 -0.030207 -0.015967 0.010877 19.23355 9.86804 7.55172 -0.030207 0.015967 0.010877 19.23355 6.18756 7.55172 -0.030207 -0.015967 0.010877 10.31481 2.01409 4.92707 0.010806 -0.002242 -0.002787 10.31481 14.04151 4.92707 0.010806 0.002242 -0.002787 0.37526 10.04189 4.92707 0.010806 -0.002242 -0.002787 0.37526 6.01371 4.92707 0.010806 0.002242 -0.002787 5.96059 2.94199 5.85916 0.006124 0.004194 -0.004093 5.96059 13.11361 5.85916 0.006124 -0.004194 -0.004093 15.90014 10.96979 5.85916 0.006124 0.004194 -0.004093 15.90014 5.08581 5.85916 0.006124 -0.004194 -0.004093 13.51087 2.58917 8.06377 -0.008916 -0.007534 0.017664 13.51087 13.46643 8.06377 -0.008916 0.007534 0.017664 3.57132 10.61697 8.06377 -0.008916 -0.007534 0.017664 3.57132 5.43863 8.06377 -0.008916 0.007534 0.017664 17.45197 -0.00000 10.37305 0.011946 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5.22657 -0.005051 0.004725 -0.000693 7.40965 5.27616 4.67905 0.001004 0.011765 -0.001702 7.40965 10.77944 4.67905 0.001004 -0.011765 -0.001702 17.34920 13.30396 4.67905 0.001004 0.011765 -0.001702 17.34920 2.75164 4.67905 0.001004 -0.011765 -0.001702 9.12992 6.16333 12.25511 0.001431 0.003551 -0.006361 9.12992 9.89227 12.25511 0.001431 -0.003551 -0.006361 19.06947 14.19113 12.25511 0.001431 0.003551 -0.006361 19.06947 1.86447 12.25511 0.001431 -0.003551 -0.006361 6.95749 5.61069 3.21578 -0.001777 0.013107 0.000901 6.95749 10.44491 3.21578 -0.001777 -0.013107 0.000901 16.89704 13.63849 3.21578 -0.001777 0.013107 0.000901 16.89704 2.41711 3.21578 -0.001777 -0.013107 0.000901 10.65113 6.70894 12.19113 0.011738 0.008458 0.003642 10.65113 9.34666 12.19113 0.011738 -0.008458 0.003642 0.71158 14.73674 12.19113 0.011738 0.008458 0.003642 0.71158 1.31886 12.19113 0.011738 -0.008458 0.003642 8.66066 1.97569 8.33478 0.012043 0.000475 -0.010492 8.66066 14.07991 8.33478 0.012043 -0.000475 -0.010492 18.60021 10.00349 8.33478 0.012043 0.000475 -0.010492 18.60021 6.05211 8.33478 0.012043 -0.000475 -0.010492 11.17593 1.53384 4.87771 -0.014280 0.002340 -0.001234 11.17593 14.52176 4.87771 -0.014280 -0.002340 -0.001234 1.23638 9.56164 4.87771 -0.014280 0.002340 -0.001234 1.23638 6.49396 4.87771 -0.014280 -0.002340 -0.001234 9.98147 1.18969 7.84458 0.013896 -0.012311 0.007149 9.98147 14.86591 7.84458 0.013896 0.012311 0.007149 0.04192 9.21749 7.84458 0.013896 -0.012311 0.007149 0.04192 6.83811 7.84458 0.013896 0.012311 0.007149 9.62487 1.30143 4.85118 0.000602 -0.001578 0.003082 9.62487 14.75417 4.85118 0.000602 0.001578 0.003082 19.56442 9.32923 4.85118 0.000602 -0.001578 0.003082 19.56442 6.72637 4.85118 0.000602 0.001578 0.003082 5.97889 1.95394 5.90186 0.004096 -0.000954 -0.001086 5.97889 14.10166 5.90186 0.004096 0.000954 -0.001086 15.91844 9.98174 5.90186 0.004096 -0.000954 -0.001086 15.91844 6.07386 5.90186 0.004096 0.000954 -0.001086 13.95355 1.76412 8.39268 -0.002801 0.008476 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8.02780 11.66266 0.000650 -0.000000 0.006667 14.70450 3.94032 7.16170 0.004323 0.000174 0.003598 14.70450 12.11528 7.16170 0.004323 -0.000174 0.003598 4.76495 11.96812 7.16170 0.004323 0.000174 0.003598 4.76495 4.08748 7.16170 0.004323 -0.000174 0.003598 9.97869 3.33770 6.45909 -0.009168 0.003815 0.000484 9.97869 12.71790 6.45909 -0.009168 -0.003815 0.000484 0.03914 11.36550 6.45909 -0.009168 0.003815 0.000484 0.03914 4.69010 6.45909 -0.009168 -0.003815 0.000484 10.81953 4.49609 10.94741 -0.001254 -0.004290 -0.001781 10.81953 11.55951 10.94741 -0.001254 0.004290 -0.001781 0.87998 12.52389 10.94741 -0.001254 -0.004290 -0.001781 0.87998 3.53171 10.94741 -0.001254 0.004290 -0.001781 ----------------------------------------------------------------------------------- total drift: 0.019079 0.000000 0.036654 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0467862159 eV energy without entropy= -1361.0467862159 energy(sigma->0) = -1361.04678622 d Force = 0.3368951E-03[ 0.278E-03, 0.395E-03] d Energy = 0.3500786E-03-0.132E-04 d Force =-0.6904299E+01[-0.690E+01,-0.690E+01] d Ewald =-0.6904297E+01-0.211E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000350 1 .order -0.000337 -0.000395 -0.000278 (g-gl).g = 0.438E-02 g.g = 0.326E-02 gl.gl = 0.269E-02 g(Force) = 0.326E-02 g(Stress)= 0.000E+00 ortho =-0.371E-03 gamma = 1.62691 trial = 0.14912 opt step = 0.50450 (harmonic = 0.50450) maximal distance =0.00468093 next E = -1361.047105 (d E = -0.00067) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2151869E-02 (-0.5202596E-01) number of electron 1120.0000049 magnetization augmentation part 69.8531158 magnetization free energy = -0.134284064626E+04 energy without entropy= -0.134284064626E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1054557E-02 (-0.1199303E-02) number of electron 1120.0000049 magnetization augmentation part 69.8536927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9349 0.9349 free energy = -0.134284170082E+04 energy without entropy= -0.134284170082E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5396077E-04 (-0.2692791E-04) number of electron 1120.0000049 magnetization augmentation part 69.8532747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 1.0355 1.8528 free energy = -0.134284164686E+04 energy without entropy= -0.134284164686E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.9991578E-05 (-0.1880600E-04) number of electron 1120.0000049 magnetization augmentation part 69.8528715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 2.2015 0.9028 0.9028 free energy = -0.134284163687E+04 energy without entropy= -0.134284163687E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1501830E-05 (-0.2773270E-05) number of electron 1120.0000049 magnetization augmentation part 69.8528715 magnetization free energy = -0.134284163837E+04 energy without entropy= -0.134284163837E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5456 2 -38.5456 3 -39.5781 4 -39.5781 5 -39.1922 6 -39.1922 7 -39.5487 8 -39.5487 9 -38.2952 10 -38.2952 11 -38.2952 12 -38.2952 13 -39.8102 14 -39.8102 15 -39.8102 16 -39.8102 17 -98.0268 18 -98.0268 19 -98.0268 20 -98.0268 21 -98.9864 22 -98.9864 23 -98.9864 24 -98.9864 25 -98.9542 26 -98.9542 27 -98.9542 28 -98.9542 29 -97.7864 30 -97.7864 31 -97.7864 32 -97.7864 33 -95.3638 34 -95.3638 35 -95.3638 36 -95.3638 37 -96.5912 38 -96.5912 39 -97.2582 40 -97.2582 41 -97.9529 42 -97.9529 43 -98.0024 44 -98.0024 45 -96.5871 46 -96.5871 47 -96.5871 48 -96.5871 49 -77.2587 50 -77.2587 51 -77.2587 52 -77.2587 53 -77.5564 54 -77.5564 55 -77.5564 56 -77.5564 57 -77.3962 58 -77.3962 59 -77.3962 60 -77.3962 61 -77.7773 62 -77.7773 63 -77.7773 64 -77.7773 65 -79.2805 66 -79.2805 67 -77.6647 68 -77.6647 69 -77.6647 70 -77.6647 71 -78.9886 72 -78.9886 73 -78.9886 74 -78.9886 75 -78.4417 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0.000451 0.03800 11.36580 6.45932 0.002413 0.001582 0.000451 0.03800 4.68980 6.45932 0.002413 -0.001582 0.000451 10.81908 4.49607 10.94660 0.003528 -0.010211 -0.002084 10.81908 11.55953 10.94660 0.003528 0.010211 -0.002084 0.87953 12.52387 10.94660 0.003528 -0.010211 -0.002084 0.87953 3.53173 10.94660 0.003528 0.010211 -0.002084 ----------------------------------------------------------------------------------- total drift: 0.019481 0.000000 0.014550 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0471689286 eV energy without entropy= -1361.0471689286 energy(sigma->0) = -1361.04716893 d Force = 0.3704024E-03[ 0.771E-04, 0.664E-03] d Energy = 0.3827127E-03-0.123E-04 d Force =-0.1645053E+02[-0.164E+02,-0.165E+02] d Ewald =-0.1645053E+02-0.914E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3285875E-03 (-0.1312557E-01) number of electron 1120.0000049 magnetization augmentation part 69.8525765 magnetization free energy = -0.134284130828E+04 energy without entropy= -0.134284130828E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2866513E-03 (-0.3341443E-03) number of electron 1120.0000049 magnetization augmentation part 69.8538224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0647 1.0647 free energy = -0.134284159493E+04 energy without entropy= -0.134284159493E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2453449E-04 (-0.8028493E-05) number of electron 1120.0000049 magnetization augmentation part 69.8532325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4787 1.0305 1.9269 free energy = -0.134284157040E+04 energy without entropy= -0.134284157040E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4810427E-06 (-0.4348616E-05) number of electron 1120.0000049 magnetization augmentation part 69.8532325 magnetization free energy = -0.134284156992E+04 energy without entropy= -0.134284156992E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5455 2 -38.5455 3 -39.5785 4 -39.5785 5 -39.1911 6 -39.1911 7 -39.5471 8 -39.5471 9 -38.2956 10 -38.2956 11 -38.2956 12 -38.2956 13 -39.8106 14 -39.8106 15 -39.8106 16 -39.8106 17 -98.0270 18 -98.0270 19 -98.0270 20 -98.0270 21 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0.004240 -0.001081 9.68198 1.32608 10.62184 0.001294 -0.000825 -0.003282 9.68198 14.72952 10.62184 0.001294 0.000825 -0.003282 19.62153 9.35388 10.62184 0.001294 -0.000825 -0.003282 19.62153 6.70172 10.62184 0.001294 0.000825 -0.003282 12.07178 2.99568 10.22410 -0.008077 0.001598 0.000167 12.07178 13.05992 10.22410 -0.008077 -0.001598 0.000167 2.13223 11.02348 10.22410 -0.008077 0.001598 0.000167 2.13223 5.03212 10.22410 -0.008077 -0.001598 0.000167 6.34022 5.39184 7.25246 0.006646 -0.002493 -0.000956 6.34022 10.66376 7.25246 0.006646 0.002493 -0.000956 16.27977 13.41964 7.25246 0.006646 -0.002493 -0.000956 16.27977 2.63596 7.25246 0.006646 0.002493 -0.000956 13.24126 5.30094 6.83126 -0.005592 0.005190 0.004313 13.24126 10.75466 6.83126 -0.005592 -0.005190 0.004313 3.30171 13.32874 6.83126 -0.005592 0.005190 0.004313 3.30171 2.72686 6.83126 -0.005592 -0.005190 0.004313 14.09427 2.78235 11.63455 0.024811 0.009487 0.002027 14.09427 13.27325 11.63455 0.024811 -0.009487 0.002027 4.15472 10.81015 11.63455 0.024811 0.009487 0.002027 4.15472 5.24545 11.63455 0.024811 -0.009487 0.002027 8.51803 -0.00000 4.48263 -0.003122 -0.000000 -0.002751 18.45758 8.02780 4.48263 -0.003122 -0.000000 -0.002751 11.30679 -0.00000 7.88473 0.016958 -0.000000 -0.007000 1.36724 8.02780 7.88473 0.016958 -0.000000 -0.007000 19.66207 -0.00000 8.95212 0.001640 -0.000000 -0.007245 9.72252 8.02780 8.95212 0.001640 -0.000000 -0.007245 19.87178 -0.00000 4.83866 -0.003655 -0.000000 0.000402 9.93223 8.02780 4.83866 -0.003655 -0.000000 0.000402 5.29438 3.05260 8.85422 -0.007697 0.004503 -0.007247 5.29438 13.00300 8.85422 -0.007697 -0.004503 -0.007247 15.23393 11.08040 8.85422 -0.007697 0.004503 -0.007247 15.23393 4.97520 8.85422 -0.007697 -0.004503 -0.007247 14.23616 2.97478 5.20526 0.001308 0.001797 -0.000829 14.23616 13.08082 5.20526 0.001308 -0.001797 -0.000829 4.29661 11.00258 5.20526 0.001308 0.001797 -0.000829 4.29661 5.05302 5.20526 0.001308 -0.001797 -0.000829 6.73327 5.77220 4.14856 -0.000069 -0.002364 -0.001712 6.73327 10.28340 4.14856 -0.000069 0.002364 -0.001712 16.67282 13.80000 4.14856 -0.000069 -0.002364 -0.001712 16.67282 2.25560 4.14856 -0.000069 0.002364 -0.001712 10.01028 6.15969 11.70954 -0.000724 0.003276 0.004550 10.01028 9.89591 11.70954 -0.000724 -0.003276 0.004550 0.07073 14.18749 11.70954 -0.000724 0.003276 0.004550 0.07073 1.86811 11.70954 -0.000724 -0.003276 0.004550 9.29394 1.84021 7.55214 -0.007295 -0.001467 0.009192 9.29394 14.21539 7.55214 -0.007295 0.001467 0.009192 19.23349 9.86801 7.55214 -0.007295 -0.001467 0.009192 19.23349 6.18759 7.55214 -0.007295 0.001467 0.009192 10.31418 2.01421 4.92723 -0.003710 0.000048 -0.001508 10.31418 14.04139 4.92723 -0.003710 -0.000048 -0.001508 0.37463 10.04201 4.92723 -0.003710 0.000048 -0.001508 0.37463 6.01359 4.92723 -0.003710 -0.000048 -0.001508 5.96066 2.94257 5.85789 0.001510 -0.004175 -0.001097 5.96066 13.11303 5.85789 0.001510 0.004175 -0.001097 15.90021 10.97037 5.85789 0.001510 -0.004175 -0.001097 15.90021 5.08523 5.85789 0.001510 0.004175 -0.001097 13.51075 2.58807 8.06333 -0.005386 -0.003461 0.021164 13.51075 13.46753 8.06333 -0.005386 0.003461 0.021164 3.57120 10.61587 8.06333 -0.005386 -0.003461 0.021164 3.57120 5.43973 8.06333 -0.005386 0.003461 0.021164 17.45412 -0.00000 10.37350 0.001275 -0.000000 0.003889 7.51457 8.02780 10.37350 0.001275 -0.000000 0.003889 8.70206 -0.00000 13.18204 0.003099 -0.000000 0.002784 18.64161 8.02780 13.18204 0.003099 -0.000000 0.002784 9.83347 -0.00000 14.29550 0.003305 -0.000000 0.009741 19.77302 8.02780 14.29550 0.003305 -0.000000 0.009741 8.33936 -0.00000 3.52617 -0.003496 -0.000000 0.005158 18.27891 8.02780 3.52617 -0.003496 -0.000000 0.005158 11.95828 -0.00000 8.61325 -0.008636 -0.000000 0.000578 2.01873 8.02780 8.61325 -0.008636 -0.000000 0.000578 7.60972 -0.00000 4.90680 -0.004857 -0.000000 0.000465 17.54927 8.02780 4.90680 -0.004857 -0.000000 0.000465 11.85452 -0.00000 7.06166 -0.011184 -0.000000 0.011045 1.91497 8.02780 7.06166 -0.011184 -0.000000 0.011045 18.83807 -0.00000 9.52106 -0.000961 -0.000000 -0.004270 8.89852 8.02780 9.52106 -0.000961 -0.000000 -0.004270 0.77500 -0.00000 4.21193 -0.000844 -0.000000 0.003648 10.71455 8.02780 4.21193 -0.000844 -0.000000 0.003648 0.54781 -0.00000 9.55107 0.012712 -0.000000 0.007280 10.48736 8.02780 9.55107 0.012712 -0.000000 0.007280 19.06964 -0.00000 4.29682 -0.003697 -0.000000 0.000682 9.13009 8.02780 4.29682 -0.003697 -0.000000 0.000682 4.55576 2.72837 9.44589 -0.003434 0.001148 0.001512 4.55576 13.32723 9.44589 -0.003434 -0.001148 0.001512 14.49531 10.75617 9.44589 -0.003434 0.001148 0.001512 14.49531 5.29943 9.44589 -0.003434 -0.001148 0.001512 15.09305 2.72604 4.76428 -0.002333 -0.007486 -0.002489 15.09305 13.32956 4.76428 -0.002333 0.007486 -0.002489 5.15350 10.75384 4.76428 -0.002333 -0.007486 -0.002489 5.15350 5.30176 4.76428 -0.002333 0.007486 -0.002489 6.17108 2.67417 9.16282 0.014885 -0.001400 0.005321 6.17108 13.38143 9.16282 0.014885 0.001400 0.005321 16.11063 10.70197 9.16282 0.014885 -0.001400 0.005321 16.11063 5.35363 9.16282 0.014885 0.001400 0.005321 13.69246 2.15623 5.22728 -0.001403 -0.001615 -0.000725 13.69246 13.89937 5.22728 -0.001403 0.001615 -0.000725 3.75291 10.18403 5.22728 -0.001403 -0.001615 -0.000725 3.75291 5.87157 5.22728 -0.001403 0.001615 -0.000725 7.40924 5.27909 4.67920 -0.002628 0.012600 -0.004532 7.40924 10.77651 4.67920 -0.002628 -0.012600 -0.004532 17.34879 13.30689 4.67920 -0.002628 0.012600 -0.004532 17.34879 2.74871 4.67920 -0.002628 -0.012600 -0.004532 9.13002 6.16325 12.25372 0.000811 0.004138 -0.002415 9.13002 9.89235 12.25372 0.000811 -0.004138 -0.002415 19.06957 14.19105 12.25372 0.000811 0.004138 -0.002415 19.06957 1.86455 12.25372 0.000811 -0.004138 -0.002415 6.95650 5.61555 3.21646 -0.002094 0.013011 0.003312 6.95650 10.44005 3.21646 -0.002094 -0.013011 0.003312 16.89605 13.64335 3.21646 -0.002094 0.013011 0.003312 16.89605 2.41225 3.21646 -0.002094 -0.013011 0.003312 10.65198 6.70841 12.18928 -0.002143 -0.001474 -0.003859 10.65198 9.34719 12.18928 -0.002143 0.001474 -0.003859 0.71243 14.73621 12.18928 -0.002143 -0.001474 -0.003859 0.71243 1.31939 12.18928 -0.002143 0.001474 -0.003859 8.66064 1.97558 8.33481 0.006194 -0.000695 -0.002955 8.66064 14.08002 8.33481 0.006194 0.000695 -0.002955 18.60019 10.00338 8.33481 0.006194 -0.000695 -0.002955 18.60019 6.05222 8.33481 0.006194 0.000695 -0.002955 11.17501 1.53394 4.87798 -0.004782 -0.001921 -0.000766 11.17501 14.52166 4.87798 -0.004782 0.001921 -0.000766 1.23546 9.56174 4.87798 -0.004782 -0.001921 -0.000766 1.23546 6.49386 4.87798 -0.004782 0.001921 -0.000766 9.98202 1.18945 7.84517 -0.002430 0.004274 0.000412 9.98202 14.86615 7.84517 -0.002430 -0.004274 0.000412 0.04247 9.21725 7.84517 -0.002430 0.004274 0.000412 0.04247 6.83835 7.84517 -0.002430 -0.004274 0.000412 9.62410 1.30147 4.85162 0.004472 0.002421 0.003733 9.62410 14.75413 4.85162 0.004472 -0.002421 0.003733 19.56365 9.32927 4.85162 0.004472 0.002421 0.003733 19.56365 6.72633 4.85162 0.004472 -0.002421 0.003733 5.97901 1.95440 5.90154 0.003774 0.004720 -0.002110 5.97901 14.10120 5.90154 0.003774 -0.004720 -0.002110 15.91856 9.98220 5.90154 0.003774 0.004720 -0.002110 15.91856 6.07340 5.90154 0.003774 -0.004720 -0.002110 13.95427 1.76353 8.39260 -0.004366 0.010076 -0.005909 13.95427 14.29207 8.39260 -0.004366 -0.010076 -0.005909 4.01472 9.79133 8.39260 -0.004366 0.010076 -0.005909 4.01472 6.26427 8.39260 -0.004366 -0.010076 -0.005909 6.89394 3.28225 5.91552 -0.003863 -0.001505 0.001661 6.89394 12.77335 5.91552 -0.003863 0.001505 0.001661 16.83349 11.31005 5.91552 -0.003863 -0.001505 0.001661 16.83349 4.74555 5.91552 -0.003863 0.001505 0.001661 12.91244 2.84200 8.83905 0.010411 -0.006283 -0.012620 12.91244 13.21360 8.83905 0.010411 0.006283 -0.012620 2.97289 10.86980 8.83905 0.010411 -0.006283 -0.012620 2.97289 5.18580 8.83905 0.010411 0.006283 -0.012620 16.51842 -0.00000 10.05933 0.007392 -0.000000 0.001232 6.57887 8.02780 10.05933 0.007392 -0.000000 0.001232 17.47192 -0.00000 11.36259 0.000297 -0.000000 -0.000497 7.53237 8.02780 11.36259 0.000297 -0.000000 -0.000497 19.74790 -0.00000 6.92899 0.007176 -0.000000 0.003291 9.80835 8.02780 6.92899 0.007176 -0.000000 0.003291 10.77673 -0.00000 11.66307 0.018344 -0.000000 0.009613 0.83718 8.02780 11.66307 0.018344 -0.000000 0.009613 14.70463 3.93997 7.16173 0.002062 -0.002084 0.001332 14.70463 12.11563 7.16173 0.002062 0.002084 0.001332 4.76508 11.96777 7.16173 0.002062 -0.002084 0.001332 4.76508 4.08783 7.16173 0.002062 0.002084 0.001332 9.97709 3.33814 6.45943 0.005014 0.001186 0.001597 9.97709 12.71746 6.45943 0.005014 -0.001186 0.001597 0.03754 11.36594 6.45943 0.005014 0.001186 0.001597 0.03754 4.68966 6.45943 0.005014 -0.001186 0.001597 10.81893 4.49595 10.94623 0.005003 -0.010591 -0.002082 10.81893 11.55965 10.94623 0.005003 0.010591 -0.002082 0.87938 12.52375 10.94623 0.005003 -0.010591 -0.002082 0.87938 3.53185 10.94623 0.005003 0.010591 -0.002082 ----------------------------------------------------------------------------------- total drift: 0.029434 -0.000000 -0.006049 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0479599272 eV energy without entropy= -1361.0479599272 energy(sigma->0) = -1361.04795993 d Force = 0.7628315E-03[ 0.430E-03, 0.110E-02] d Energy = 0.7909986E-03-0.282E-04 d Force =-0.6937448E+01[-0.694E+01,-0.694E+01] d Ewald =-0.6937447E+01-0.108E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000791 1 .order -0.000763 -0.001096 -0.000430 (g-gl).g = 0.225E-02 g.g = 0.483E-02 gl.gl = 0.326E-02 g(Force) = 0.483E-02 g(Stress)= 0.000E+00 ortho = 0.217E-03 gamma = 0.69017 trial = 0.22019 opt step = 0.36237 (harmonic = 0.36237) maximal distance =0.00256637 next E = -1361.048071 (d E = -0.00090) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4779602E-03 (-0.5505962E-02) number of electron 1120.0000049 magnetization augmentation part 69.8527732 magnetization free energy = -0.134284109244E+04 energy without entropy= -0.134284109244E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1194578E-03 (-0.1400012E-03) number of electron 1120.0000048 magnetization augmentation part 69.8536210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0839 1.0839 free energy = -0.134284121190E+04 energy without entropy= -0.134284121190E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.9977215E-05 (-0.3081077E-05) number of electron 1120.0000048 magnetization augmentation part 69.8536210 magnetization free energy = -0.134284120192E+04 energy without entropy= -0.134284120192E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5455 2 -38.5455 3 -39.5788 4 -39.5788 5 -39.1906 6 -39.1906 7 -39.5461 8 -39.5461 9 -38.2958 10 -38.2958 11 -38.2958 12 -38.2958 13 -39.8110 14 -39.8110 15 -39.8110 16 -39.8110 17 -98.0269 18 -98.0269 19 -98.0269 20 -98.0269 21 -98.9878 22 -98.9878 23 -98.9878 24 -98.9878 25 -98.9533 26 -98.9533 27 -98.9533 28 -98.9533 29 -97.7871 30 -97.7871 31 -97.7871 32 -97.7871 33 -95.3625 34 -95.3625 35 -95.3625 36 -95.3625 37 -96.5926 38 -96.5926 39 -97.2574 40 -97.2574 41 -97.9517 42 -97.9517 43 -98.0016 44 -98.0016 45 -96.5850 46 -96.5850 47 -96.5850 48 -96.5850 49 -77.2558 50 -77.2558 51 -77.2558 52 -77.2558 53 -77.5550 54 -77.5550 55 -77.5550 56 -77.5550 57 -77.3915 58 -77.3915 59 -77.3915 60 -77.3915 61 -77.7760 62 -77.7760 63 -77.7760 64 -77.7760 65 -79.2803 66 -79.2803 67 -77.6646 68 -77.6646 69 -77.6646 70 -77.6646 71 -78.9865 72 -78.9865 73 -78.9865 74 -78.9865 75 -78.4366 76 -78.4366 77 -78.4366 78 -78.4366 79 -78.2178 80 -78.2178 81 -78.2178 82 -78.2178 83 -78.4397 84 -78.4397 85 -78.4397 86 -78.4397 87 -78.6121 88 -78.6121 89 -78.6121 90 -78.6121 91 -78.5606 92 -78.5606 93 -78.5606 94 -78.5606 95 -77.6300 96 -77.6300 97 -77.6300 98 -77.6300 99 -77.5549 100 -77.5549 101 -77.5549 102 -77.5549 103 -78.7258 104 -78.7258 105 -78.7258 106 -78.7258 107 -78.7247 108 -78.7247 109 -78.7247 110 -78.7247 111 -77.2362 112 -77.2362 113 -77.2362 114 -77.2362 115 -80.2026 116 -80.2026 117 -79.2080 118 -79.2080 119 -78.1792 120 -78.1792 121 -78.8117 122 -78.8117 123 -78.6437 124 -78.6437 125 -78.6437 126 -78.6437 127 -79.4190 128 -79.4190 129 -79.4190 130 -79.4190 131 -79.8310 132 -79.8310 133 -79.8310 134 -79.8310 135 -78.4061 136 -78.4061 137 -78.4061 138 -78.4061 139 -78.5749 140 -78.5749 141 -78.5749 142 -78.5749 143 -79.5913 144 -79.5913 145 -79.5913 146 -79.5913 147 -79.3101 148 -79.3101 149 -79.3101 150 -79.3101 151 -78.4200 152 -78.4200 153 -78.4200 154 -78.4200 155 -78.2022 156 -78.2022 157 -42.7989 158 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6.83135 -0.001404 0.004860 0.004001 13.24125 10.75477 6.83135 -0.001404 -0.004860 0.004001 3.30170 13.32863 6.83135 -0.001404 0.004860 0.004001 3.30170 2.72697 6.83135 -0.001404 -0.004860 0.004001 14.09445 2.78244 11.63460 0.018845 0.008154 0.001507 14.09445 13.27316 11.63460 0.018845 -0.008154 0.001507 4.15490 10.81024 11.63460 0.018845 0.008154 0.001507 4.15490 5.24536 11.63460 0.018845 -0.008154 0.001507 8.51783 -0.00000 4.48298 0.003225 -0.000000 -0.020219 18.45738 8.02780 4.48298 0.003225 -0.000000 -0.020219 11.30709 -0.00000 7.88500 -0.005676 -0.000000 -0.012349 1.36754 8.02780 7.88500 -0.005676 -0.000000 -0.012349 19.66253 -0.00000 8.95207 -0.008923 -0.000000 -0.006852 9.72298 8.02780 8.95207 -0.008923 -0.000000 -0.006852 19.87169 -0.00000 4.83871 -0.003058 -0.000000 0.000859 9.93214 8.02780 4.83871 -0.003058 -0.000000 0.000859 5.29437 3.05273 8.85412 0.004737 0.002299 -0.006435 5.29437 13.00287 8.85412 0.004737 -0.002299 -0.006435 15.23392 11.08053 8.85412 0.004737 0.002299 -0.006435 15.23392 4.97507 8.85412 0.004737 -0.002299 -0.006435 14.23611 2.97471 5.20529 -0.004441 -0.001731 0.000537 14.23611 13.08089 5.20529 -0.004441 0.001731 0.000537 4.29656 11.00251 5.20529 -0.004441 -0.001731 0.000537 4.29656 5.05309 5.20529 -0.004441 0.001731 0.000537 6.73308 5.77279 4.14875 -0.001272 -0.000155 -0.001752 6.73308 10.28281 4.14875 -0.001272 0.000155 -0.001752 16.67263 13.80059 4.14875 -0.001272 -0.000155 -0.001752 16.67263 2.25501 4.14875 -0.001272 0.000155 -0.001752 10.01021 6.15954 11.70926 0.008184 0.008510 0.006612 10.01021 9.89606 11.70926 0.008184 -0.008510 0.006612 0.07066 14.18734 11.70926 0.008184 0.008510 0.006612 0.07066 1.86826 11.70926 0.008184 -0.008510 0.006612 9.29374 1.84029 7.55232 0.009885 -0.012558 0.003894 9.29374 14.21531 7.55232 0.009885 0.012558 0.003894 19.23329 9.86809 7.55232 0.009885 -0.012558 0.003894 19.23329 6.18751 7.55232 0.009885 0.012558 0.003894 10.31408 2.01421 4.92724 -0.010006 0.002565 -0.000847 10.31408 14.04139 4.92724 -0.010006 -0.002565 -0.000847 0.37453 10.04201 4.92724 -0.010006 0.002565 -0.000847 0.37453 6.01359 4.92724 -0.010006 -0.002565 -0.000847 5.96072 2.94267 5.85764 -0.002554 -0.005036 -0.001436 5.96072 13.11293 5.85764 -0.002554 0.005036 -0.001436 15.90027 10.97047 5.85764 -0.002554 -0.005036 -0.001436 15.90027 5.08513 5.85764 -0.002554 0.005036 -0.001436 13.51067 2.58780 8.06343 -0.001121 0.000459 0.009857 13.51067 13.46780 8.06343 -0.001121 -0.000459 0.009857 3.57112 10.61560 8.06343 -0.001121 0.000459 0.009857 3.57112 5.44000 8.06343 -0.001121 -0.000459 0.009857 17.45458 -0.00000 10.37366 0.000137 -0.000000 -0.000847 7.51503 8.02780 10.37366 0.000137 -0.000000 -0.000847 8.70205 -0.00000 13.18210 0.006907 -0.000000 0.004355 18.64160 8.02780 13.18210 0.006907 -0.000000 0.004355 9.83348 -0.00000 14.29554 0.005033 -0.000000 0.021666 19.77303 8.02780 14.29554 0.005033 -0.000000 0.021666 8.33919 -0.00000 3.52622 -0.001068 -0.000000 0.019024 18.27874 8.02780 3.52622 -0.001068 -0.000000 0.019024 11.95807 -0.00000 8.61335 0.005957 -0.000000 0.015986 2.01852 8.02780 8.61335 0.005957 -0.000000 0.015986 7.60971 -0.00000 4.90695 -0.013228 -0.000000 0.004487 17.54926 8.02780 4.90695 -0.013228 -0.000000 0.004487 11.85452 -0.00000 7.06210 -0.003857 -0.000000 0.001237 1.91497 8.02780 7.06210 -0.003857 -0.000000 0.001237 18.83837 -0.00000 9.52111 0.004315 -0.000000 -0.007757 8.89882 8.02780 9.52111 0.004315 -0.000000 -0.007757 0.77493 -0.00000 4.21198 -0.001107 -0.000000 0.003799 10.71448 8.02780 4.21198 -0.001107 -0.000000 0.003799 0.54809 -0.00000 9.55104 0.018054 -0.000000 0.010310 10.48764 8.02780 9.55104 0.018054 -0.000000 0.010310 19.06956 -0.00000 4.29690 -0.004370 -0.000000 -0.000321 9.13001 8.02780 4.29690 -0.004370 -0.000000 -0.000321 4.55591 2.72849 9.44578 -0.007059 -0.000135 0.003796 4.55591 13.32711 9.44578 -0.007059 0.000135 0.003796 14.49546 10.75629 9.44578 -0.007059 -0.000135 0.003796 14.49546 5.29931 9.44578 -0.007059 0.000135 0.003796 15.09285 2.72577 4.76427 -0.000273 -0.007986 -0.003317 15.09285 13.32983 4.76427 -0.000273 0.007986 -0.003317 5.15330 10.75357 4.76427 -0.000273 -0.007986 -0.003317 5.15330 5.30203 4.76427 -0.000273 0.007986 -0.003317 6.17132 2.67421 9.16285 0.007353 0.002036 0.002315 6.17132 13.38139 9.16285 0.007353 -0.002036 0.002315 16.11087 10.70201 9.16285 0.007353 0.002036 0.002315 16.11087 5.35359 9.16285 0.007353 -0.002036 0.002315 13.69219 2.15615 5.22742 0.001716 0.002562 -0.001083 13.69219 13.89945 5.22742 0.001716 -0.002562 -0.001083 3.75264 10.18395 5.22742 0.001716 0.002562 -0.001083 3.75264 5.87165 5.22742 0.001716 -0.002562 -0.001083 7.40913 5.27973 4.67919 -0.001363 0.010994 -0.003390 7.40913 10.77587 4.67919 -0.001363 -0.010994 -0.003390 17.34868 13.30753 4.67919 -0.001363 0.010994 -0.003390 17.34868 2.74807 4.67919 -0.001363 -0.010994 -0.003390 9.13006 6.16325 12.25343 -0.000981 0.004047 -0.000702 9.13006 9.89235 12.25343 -0.000981 -0.004047 -0.000702 19.06961 14.19105 12.25343 -0.000981 0.004047 -0.000702 19.06961 1.86455 12.25343 -0.000981 -0.004047 -0.000702 6.95629 5.61656 3.21663 -0.001711 0.012578 0.002120 6.95629 10.43904 3.21663 -0.001711 -0.012578 0.002120 16.89584 13.64436 3.21663 -0.001711 0.012578 0.002120 16.89584 2.41124 3.21663 -0.001711 -0.012578 0.002120 10.65219 6.70834 12.18893 -0.008971 -0.006999 -0.008558 10.65219 9.34726 12.18893 -0.008971 0.006999 -0.008558 0.71264 14.73614 12.18893 -0.008971 -0.006999 -0.008558 0.71264 1.31946 12.18893 -0.008971 0.006999 -0.008558 8.66072 1.97554 8.33474 -0.000769 0.000353 0.005349 8.66072 14.08006 8.33474 -0.000769 -0.000353 0.005349 18.60027 10.00334 8.33474 -0.000769 0.000353 0.005349 18.60027 6.05226 8.33474 -0.000769 -0.000353 0.005349 11.17477 1.53397 4.87803 0.000621 -0.004607 -0.001109 11.17477 14.52163 4.87803 0.000621 0.004607 -0.001109 1.23522 9.56177 4.87803 0.000621 -0.004607 -0.001109 1.23522 6.49383 4.87803 0.000621 0.004607 -0.001109 9.98219 1.18935 7.84531 -0.012674 0.013847 -0.003720 9.98219 14.86625 7.84531 -0.012674 -0.013847 -0.003720 0.04264 9.21715 7.84531 -0.012674 0.013847 -0.003720 0.04264 6.83845 7.84531 -0.012674 -0.013847 -0.003720 9.62398 1.30149 4.85172 0.004363 0.002485 0.003653 9.62398 14.75411 4.85172 0.004363 -0.002485 0.003653 19.56353 9.32929 4.85172 0.004363 0.002485 0.003653 19.56353 6.72631 4.85172 0.004363 -0.002485 0.003653 5.97906 1.95451 5.90147 0.003847 0.004511 -0.002330 5.97906 14.10109 5.90147 0.003847 -0.004511 -0.002330 15.91861 9.98231 5.90147 0.003847 0.004511 -0.002330 15.91861 6.07329 5.90147 0.003847 -0.004511 -0.002330 13.95437 1.76351 8.39254 -0.001801 0.004189 -0.003162 13.95437 14.29209 8.39254 -0.001801 -0.004189 -0.003162 4.01482 9.79131 8.39254 -0.001801 0.004189 -0.003162 4.01482 6.26429 8.39254 -0.001801 -0.004189 -0.003162 6.89389 3.28235 5.91536 -0.000004 -0.000167 0.001640 6.89389 12.77325 5.91536 -0.000004 0.000167 0.001640 16.83344 11.31015 5.91536 -0.000004 -0.000167 0.001640 16.83344 4.74545 5.91536 -0.000004 0.000167 0.001640 12.91261 2.84179 8.83895 0.004686 -0.004326 -0.005829 12.91261 13.21381 8.83895 0.004686 0.004326 -0.005829 2.97306 10.86959 8.83895 0.004686 -0.004326 -0.005829 2.97306 5.18601 8.83895 0.004686 0.004326 -0.005829 16.51882 -0.00000 10.05937 0.010896 -0.000000 0.002130 6.57927 8.02780 10.05937 0.010896 -0.000000 0.002130 17.47226 -0.00000 11.36264 0.000671 -0.000000 0.003688 7.53271 8.02780 11.36264 0.000671 -0.000000 0.003688 19.74764 -0.00000 6.92901 0.011564 -0.000000 0.003729 9.80809 8.02780 6.92901 0.011564 -0.000000 0.003729 10.77662 -0.00000 11.66320 0.018756 -0.000000 0.009797 0.83707 8.02780 11.66320 0.018756 -0.000000 0.009797 14.70467 3.93989 7.16174 0.001288 -0.002549 0.000841 14.70467 12.11571 7.16174 0.001288 0.002549 0.000841 4.76512 11.96769 7.16174 0.001288 -0.002549 0.000841 4.76512 4.08791 7.16174 0.001288 0.002549 0.000841 9.97680 3.33823 6.45950 0.006599 0.001055 0.002297 9.97680 12.71737 6.45950 0.006599 -0.001055 0.002297 0.03725 11.36603 6.45950 0.006599 0.001055 0.002297 0.03725 4.68957 6.45950 0.006599 -0.001055 0.002297 10.81883 4.49587 10.94600 0.005916 -0.011035 -0.002075 10.81883 11.55973 10.94600 0.005916 0.011035 -0.002075 0.87928 12.52367 10.94600 0.005916 -0.011035 -0.002075 0.87928 3.53193 10.94600 0.005916 0.011035 -0.002075 ----------------------------------------------------------------------------------- total drift: 0.027598 0.000000 0.018537 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0481468112 eV energy without entropy= -1361.0481468112 energy(sigma->0) = -1361.04814681 d Force = 0.1650223E-03[ 0.524E-04, 0.278E-03] d Energy = 0.1868840E-03-0.219E-04 d Force =-0.4479963E+01[-0.448E+01,-0.448E+01] d Ewald =-0.4479963E+01-0.420E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1354406E-03 (-0.2784399E-03) number of electron 1120.0000048 magnetization augmentation part 69.8529523 magnetization free energy = -0.134284107646E+04 energy without entropy= -0.134284107646E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4908215E-05 (-0.5338228E-05) number of electron 1120.0000048 magnetization augmentation part 69.8529523 magnetization free energy = -0.134284108136E+04 energy without entropy= -0.134284108136E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5455 2 -38.5455 3 -39.5791 4 -39.5791 5 -39.1901 6 -39.1901 7 -39.5453 8 -39.5453 9 -38.2959 10 -38.2959 11 -38.2959 12 -38.2959 13 -39.8112 14 -39.8112 15 -39.8112 16 -39.8112 17 -98.0269 18 -98.0269 19 -98.0269 20 -98.0269 21 -98.9881 22 -98.9881 23 -98.9881 24 -98.9881 25 -98.9533 26 -98.9533 27 -98.9533 28 -98.9533 29 -97.7874 30 -97.7874 31 -97.7874 32 -97.7874 33 -95.3623 34 -95.3623 35 -95.3623 36 -95.3623 37 -96.5930 38 -96.5930 39 -97.2575 40 -97.2575 41 -97.9516 42 -97.9516 43 -98.0018 44 -98.0018 45 -96.5846 46 -96.5846 47 -96.5846 48 -96.5846 49 -77.2558 50 -77.2558 51 -77.2558 52 -77.2558 53 -77.5549 54 -77.5549 55 -77.5549 56 -77.5549 57 -77.3906 58 -77.3906 59 -77.3906 60 -77.3906 61 -77.7758 62 -77.7758 63 -77.7758 64 -77.7758 65 -79.2803 66 -79.2803 67 -77.6647 68 -77.6647 69 -77.6647 70 -77.6647 71 -78.9867 72 -78.9867 73 -78.9867 74 -78.9867 75 -78.4358 76 -78.4358 77 -78.4358 78 -78.4358 79 -78.2182 80 -78.2182 81 -78.2182 82 -78.2182 83 -78.4404 84 -78.4404 85 -78.4404 86 -78.4404 87 -78.6129 88 -78.6129 89 -78.6129 90 -78.6129 91 -78.5603 92 -78.5603 93 -78.5603 94 -78.5603 95 -77.6309 96 -77.6309 97 -77.6309 98 -77.6309 99 -77.5550 100 -77.5550 101 -77.5550 102 -77.5550 103 -78.7261 104 -78.7261 105 -78.7261 106 -78.7261 107 -78.7249 108 -78.7249 109 -78.7249 110 -78.7249 111 -77.2365 112 -77.2365 113 -77.2365 114 -77.2365 115 -80.2027 116 -80.2027 117 -79.2094 118 -79.2094 119 -78.1789 120 -78.1789 121 -78.8124 122 -78.8124 123 -78.6435 124 -78.6435 125 -78.6435 126 -78.6435 127 -79.4192 128 -79.4192 129 -79.4192 130 -79.4192 131 -79.8318 132 -79.8318 133 -79.8318 134 -79.8318 135 -78.4057 136 -78.4057 137 -78.4057 138 -78.4057 139 -78.5752 140 -78.5752 141 -78.5752 142 -78.5752 143 -79.5918 144 -79.5918 145 -79.5918 146 -79.5918 147 -79.3102 148 -79.3102 149 -79.3102 150 -79.3102 151 -78.4208 152 -78.4208 153 -78.4208 154 -78.4208 155 -78.2022 156 -78.2022 157 -42.7985 158 -42.7985 159 -43.3125 160 -43.3125 161 -44.2054 162 -44.2054 163 -42.9381 164 -42.9381 165 -43.1197 166 -43.1197 167 -42.6433 168 -42.6433 169 -41.1966 170 -41.1966 171 -41.7740 172 -41.7740 173 -42.1735 174 -42.1735 175 -43.0342 176 -43.0342 177 -41.8517 178 -41.8517 179 -41.8517 180 -41.8517 181 -42.7687 182 -42.7687 183 -42.7687 184 -42.7687 185 -41.8305 186 -41.8305 187 -41.8305 188 -41.8305 189 -43.0829 190 -43.0829 191 -43.0829 192 -43.0829 193 -43.1487 194 -43.1487 195 -43.1487 196 -43.1487 197 -40.6587 198 -40.6587 199 -40.6587 200 -40.6587 201 -43.9414 202 -43.9414 203 -43.9414 204 -43.9414 205 -42.5046 206 -42.5046 207 -42.5046 208 -42.5046 209 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.24576 -21.83180 -16.79943 0.00000 0.00000 -0.34162 ------------------------------------------------------------------------------------- Total -12.69321 7.22883 -5.94454 0.00000 0.00000 0.38381 in kB -2.49873 1.42303 -1.17021 0.00000 0.00000 0.07555 external pressure = -0.75 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 8138.86 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.500000000 0.000000000 0.000000000 0.039215686 length of vectors 19.879100000 16.055600000 25.500000000 0.050304088 0.062283565 0.039215686 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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12.07168 13.06008 10.22388 -0.004655 0.000448 0.006116 2.13213 11.02332 10.22388 -0.004655 -0.000448 0.006116 2.13213 5.03228 10.22388 -0.004655 0.000448 0.006116 6.34024 5.39198 7.25202 0.001292 -0.002958 0.001420 6.34024 10.66362 7.25202 0.001292 0.002958 0.001420 16.27979 13.41978 7.25202 0.001292 -0.002958 0.001420 16.27979 2.63582 7.25202 0.001292 0.002958 0.001420 13.24125 5.30081 6.83137 -0.000029 0.004759 0.003732 13.24125 10.75479 6.83137 -0.000029 -0.004759 0.003732 3.30170 13.32861 6.83137 -0.000029 0.004759 0.003732 3.30170 2.72699 6.83137 -0.000029 -0.004759 0.003732 14.09449 2.78246 11.63461 0.018034 0.007823 0.001297 14.09449 13.27314 11.63461 0.018034 -0.007823 0.001297 4.15494 10.81026 11.63461 0.018034 0.007823 0.001297 4.15494 5.24534 11.63461 0.018034 -0.007823 0.001297 8.51778 -0.00000 4.48306 0.005265 0.000000 -0.025436 18.45733 8.02780 4.48306 0.005265 0.000000 -0.025436 11.30716 -0.00000 7.88507 -0.010804 0.000000 -0.013658 1.36761 8.02780 7.88507 -0.010804 0.000000 -0.013658 19.66264 -0.00000 8.95206 -0.012431 0.000000 -0.006808 9.72309 8.02780 8.95206 -0.012431 0.000000 -0.006808 19.87167 -0.00000 4.83872 -0.002899 0.000000 0.000774 9.93212 8.02780 4.83872 -0.002899 0.000000 0.000774 5.29437 3.05277 8.85410 0.007661 0.001851 -0.006402 5.29437 13.00283 8.85410 0.007661 -0.001851 -0.006402 15.23392 11.08057 8.85410 0.007661 0.001851 -0.006402 15.23392 4.97503 8.85410 0.007661 -0.001851 -0.006402 14.23610 2.97469 5.20530 -0.005648 -0.002998 0.000678 14.23610 13.08091 5.20530 -0.005648 0.002998 0.000678 4.29655 11.00249 5.20530 -0.005648 -0.002998 0.000678 4.29655 5.05311 5.20530 -0.005648 0.002998 0.000678 6.73303 5.77293 4.14880 -0.002280 0.001411 -0.001573 6.73303 10.28267 4.14880 -0.002280 -0.001411 -0.001573 16.67258 13.80073 4.14880 -0.002280 0.001411 -0.001573 16.67258 2.25487 4.14880 -0.002280 -0.001411 -0.001573 10.01019 6.15950 11.70920 0.010585 0.009950 0.007159 10.01019 9.89610 11.70920 0.010585 -0.009950 0.007159 0.07064 14.18730 11.70920 0.010585 0.009950 0.007159 0.07064 1.86830 11.70920 0.010585 -0.009950 0.007159 9.29370 1.84031 7.55236 0.014673 -0.015617 0.002620 9.29370 14.21529 7.55236 0.014673 0.015617 0.002620 19.23325 9.86811 7.55236 0.014673 -0.015617 0.002620 19.23325 6.18749 7.55236 0.014673 0.015617 0.002620 10.31406 2.01421 4.92724 -0.011204 0.003069 -0.000597 10.31406 14.04139 4.92724 -0.011204 -0.003069 -0.000597 0.37451 10.04201 4.92724 -0.011204 0.003069 -0.000597 0.37451 6.01359 4.92724 -0.011204 -0.003069 -0.000597 5.96074 2.94269 5.85758 -0.003559 -0.005291 -0.001696 5.96074 13.11291 5.85758 -0.003559 0.005291 -0.001696 15.90029 10.97049 5.85758 -0.003559 -0.005291 -0.001696 15.90029 5.08511 5.85758 -0.003559 0.005291 -0.001696 13.51065 2.58773 8.06346 -0.000084 0.001633 0.007482 13.51065 13.46787 8.06346 -0.000084 -0.001633 0.007482 3.57110 10.61553 8.06346 -0.000084 0.001633 0.007482 3.57110 5.44007 8.06346 -0.000084 -0.001633 0.007482 17.45469 -0.00000 10.37370 -0.001318 0.000000 -0.001694 7.51514 8.02780 10.37370 -0.001318 0.000000 -0.001694 8.70205 -0.00000 13.18212 0.008023 0.000000 0.004778 18.64160 8.02780 13.18212 0.008023 0.000000 0.004778 9.83348 -0.00000 14.29555 0.005496 0.000000 0.024671 19.77303 8.02780 14.29555 0.005496 0.000000 0.024671 8.33916 -0.00000 3.52623 -0.000429 0.000000 0.022615 18.27871 8.02780 3.52623 -0.000429 0.000000 0.022615 11.95803 -0.00000 8.61337 0.009350 0.000000 0.019716 2.01848 8.02780 8.61337 0.009350 0.000000 0.019716 7.60971 -0.00000 4.90698 -0.015418 0.000000 0.005555 17.54926 8.02780 4.90698 -0.015418 0.000000 0.005555 11.85451 -0.00000 7.06220 -0.002121 0.000000 -0.000950 1.91496 8.02780 7.06220 -0.002121 0.000000 -0.000950 18.83844 -0.00000 9.52112 0.005742 0.000000 -0.008620 8.89889 8.02780 9.52112 0.005742 0.000000 -0.008620 0.77492 -0.00000 4.21199 -0.001151 0.000000 0.003893 10.71447 8.02780 4.21199 -0.001151 0.000000 0.003893 0.54815 -0.00000 9.55103 0.019620 0.000000 0.011266 10.48770 8.02780 9.55103 0.019620 0.000000 0.011266 19.06954 -0.00000 4.29692 -0.004523 0.000000 -0.000525 9.12999 8.02780 4.29692 -0.004523 0.000000 -0.000525 4.55595 2.72852 9.44576 -0.007972 -0.000491 0.004420 4.55595 13.32708 9.44576 -0.007972 0.000491 0.004420 14.49550 10.75632 9.44576 -0.007972 -0.000491 0.004420 14.49550 5.29928 9.44576 -0.007972 0.000491 0.004420 15.09280 2.72571 4.76427 0.000110 -0.008100 -0.003389 15.09280 13.32989 4.76427 0.000110 0.008100 -0.003389 5.15325 10.75351 4.76427 0.000110 -0.008100 -0.003389 5.15325 5.30209 4.76427 0.000110 0.008100 -0.003389 6.17138 2.67422 9.16286 0.005587 0.002817 0.001660 6.17138 13.38138 9.16286 0.005587 -0.002817 0.001660 16.11093 10.70202 9.16286 0.005587 0.002817 0.001660 16.11093 5.35358 9.16286 0.005587 -0.002817 0.001660 13.69212 2.15614 5.22745 0.002540 0.003689 -0.001110 13.69212 13.89946 5.22745 0.002540 -0.003689 -0.001110 3.75257 10.18394 5.22745 0.002540 0.003689 -0.001110 3.75257 5.87166 5.22745 0.002540 -0.003689 -0.001110 7.40911 5.27988 4.67919 -0.000798 0.010487 -0.002921 7.40911 10.77572 4.67919 -0.000798 -0.010487 -0.002921 17.34866 13.30768 4.67919 -0.000798 0.010487 -0.002921 17.34866 2.74792 4.67919 -0.000798 -0.010487 -0.002921 9.13007 6.16325 12.25336 -0.001461 0.004032 -0.000216 9.13007 9.89235 12.25336 -0.001461 -0.004032 -0.000216 19.06962 14.19105 12.25336 -0.001461 0.004032 -0.000216 19.06962 1.86455 12.25336 -0.001461 -0.004032 -0.000216 6.95624 5.61679 3.21666 -0.001471 0.012546 0.001656 6.95624 10.43881 3.21666 -0.001471 -0.012546 0.001656 16.89579 13.64459 3.21666 -0.001471 0.012546 0.001656 16.89579 2.41101 3.21666 -0.001471 -0.012546 0.001656 10.65224 6.70832 12.18885 -0.010547 -0.008309 -0.009653 10.65224 9.34728 12.18885 -0.010547 0.008309 -0.009653 0.71269 14.73612 12.18885 -0.010547 -0.008309 -0.009653 0.71269 1.31948 12.18885 -0.010547 0.008309 -0.009653 8.66074 1.97553 8.33472 -0.002569 0.000625 0.007477 8.66074 14.08007 8.33472 -0.002569 -0.000625 0.007477 18.60029 10.00333 8.33472 -0.002569 0.000625 0.007477 18.60029 6.05227 8.33472 -0.002569 -0.000625 0.007477 11.17471 1.53398 4.87804 0.001833 -0.005207 -0.001154 11.17471 14.52162 4.87804 0.001833 0.005207 -0.001154 1.23516 9.56178 4.87804 0.001833 -0.005207 -0.001154 1.23516 6.49382 4.87804 0.001833 0.005207 -0.001154 9.98223 1.18933 7.84535 -0.015357 0.016426 -0.004728 9.98223 14.86627 7.84535 -0.015357 -0.016426 -0.004728 0.04268 9.21713 7.84535 -0.015357 0.016426 -0.004728 0.04268 6.83847 7.84535 -0.015357 -0.016426 -0.004728 9.62395 1.30150 4.85175 0.004360 0.002569 0.003661 9.62395 14.75410 4.85175 0.004360 -0.002569 0.003661 19.56350 9.32930 4.85175 0.004360 0.002569 0.003661 19.56350 6.72630 4.85175 0.004360 -0.002569 0.003661 5.97907 1.95454 5.90145 0.003887 0.004465 -0.002395 5.97907 14.10106 5.90145 0.003887 -0.004465 -0.002395 15.91862 9.98234 5.90145 0.003887 0.004465 -0.002395 15.91862 6.07326 5.90145 0.003887 -0.004465 -0.002395 13.95440 1.76351 8.39252 -0.001190 0.002770 -0.002505 13.95440 14.29209 8.39252 -0.001190 -0.002770 -0.002505 4.01485 9.79131 8.39252 -0.001190 0.002770 -0.002505 4.01485 6.26429 8.39252 -0.001190 -0.002770 -0.002505 6.89388 3.28237 5.91532 0.000987 0.000186 0.001596 6.89388 12.77323 5.91532 0.000987 -0.000186 0.001596 16.83343 11.31017 5.91532 0.000987 0.000186 0.001596 16.83343 4.74543 5.91532 0.000987 -0.000186 0.001596 12.91265 2.84174 8.83892 0.003278 -0.003865 -0.004176 12.91265 13.21386 8.83892 0.003278 0.003865 -0.004176 2.97310 10.86954 8.83892 0.003278 -0.003865 -0.004176 2.97310 5.18606 8.83892 0.003278 0.003865 -0.004176 16.51892 -0.00000 10.05938 0.011866 0.000000 0.002450 6.57937 8.02780 10.05938 0.011866 0.000000 0.002450 17.47233 -0.00000 11.36265 0.000841 0.000000 0.005025 7.53278 8.02780 11.36265 0.000841 0.000000 0.005025 19.74758 -0.00000 6.92901 0.012749 0.000000 0.004092 9.80803 8.02780 6.92901 0.012749 0.000000 0.004092 10.77659 -0.00000 11.66323 0.018691 0.000000 0.010036 0.83704 8.02780 11.66323 0.018691 0.000000 0.010036 14.70468 3.93987 7.16175 0.001102 -0.002564 0.000801 14.70468 12.11573 7.16175 0.001102 0.002564 0.000801 4.76513 11.96767 7.16175 0.001102 -0.002564 0.000801 4.76513 4.08793 7.16175 0.001102 0.002564 0.000801 9.97673 3.33826 6.45952 0.007007 0.001077 0.002545 9.97673 12.71734 6.45952 0.007007 -0.001077 0.002545 0.03718 11.36606 6.45952 0.007007 0.001077 0.002545 0.03718 4.68954 6.45952 0.007007 -0.001077 0.002545 10.81881 4.49586 10.94594 0.006184 -0.010990 -0.002062 10.81881 11.55974 10.94594 0.006184 0.010990 -0.002062 0.87926 12.52366 10.94594 0.006184 -0.010990 -0.002062 0.87926 3.53194 10.94594 0.006184 0.010990 -0.002062 ----------------------------------------------------------------------------------- total drift: 0.021285 0.000000 0.016562 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0481555118 eV energy without entropy= -1361.0481555118 energy(sigma->0) = -1361.04815551 d Force = 0.5773261E-05[-0.671E-06, 0.122E-04] d Energy = 0.8700568E-05-0.293E-05 d Force =-0.1043656E+01[-0.104E+01,-0.104E+01] d Ewald =-0.1043656E+01-0.216E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1352010E-03 (-0.5718305E-02) number of electron 1120.0000048 magnetization augmentation part 69.8530420 magnetization free energy = -0.134284094125E+04 energy without entropy= -0.134284094125E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1256556E-03 (-0.1560171E-03) number of electron 1120.0000048 magnetization augmentation part 69.8539341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0737 1.0737 free energy = -0.134284106691E+04 energy without entropy= -0.134284106691E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1238691E-04 (-0.5444190E-05) number of electron 1120.0000048 magnetization augmentation part 69.8532933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4387 1.0672 1.8101 free energy = -0.134284105452E+04 energy without entropy= -0.134284105452E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4984031E-07 (-0.2156546E-05) number of electron 1120.0000048 magnetization augmentation part 69.8532933 magnetization free energy = -0.134284105457E+04 energy without entropy= -0.134284105457E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -38.5458 2 -38.5458 3 -39.5791 4 -39.5791 5 -39.1891 6 -39.1891 7 -39.5455 8 -39.5455 9 -38.2964 10 -38.2964 11 -38.2964 12 -38.2964 13 -39.8109 14 -39.8109 15 -39.8109 16 -39.8109 17 -98.0273 18 -98.0273 19 -98.0273 20 -98.0273 21 -98.9881 22 -98.9881 23 -98.9881 24 -98.9881 25 -98.9529 26 -98.9529 27 -98.9529 28 -98.9529 29 -97.7894 30 -97.7894 31 -97.7894 32 -97.7894 33 -95.3623 34 -95.3623 35 -95.3623 36 -95.3623 37 -96.5932 38 -96.5932 39 -97.2570 40 -97.2570 41 -97.9508 42 -97.9508 43 -98.0014 44 -98.0014 45 -96.5845 46 -96.5845 47 -96.5845 48 -96.5845 49 -77.2574 50 -77.2574 51 -77.2574 52 -77.2574 53 -77.5551 54 -77.5551 55 -77.5551 56 -77.5551 57 -77.3946 58 -77.3946 59 -77.3946 60 -77.3946 61 -77.7763 62 -77.7763 63 -77.7763 64 -77.7763 65 -79.2806 66 -79.2806 67 -77.6647 68 -77.6647 69 -77.6647 70 -77.6647 71 -78.9856 72 -78.9856 73 -78.9856 74 -78.9856 75 -78.4372 76 -78.4372 77 -78.4372 78 -78.4372 79 -78.2205 80 -78.2205 81 -78.2205 82 -78.2205 83 -78.4394 84 -78.4394 85 -78.4394 86 -78.4394 87 -78.6129 88 -78.6129 89 -78.6129 90 -78.6129 91 -78.5603 92 -78.5603 93 -78.5603 94 -78.5603 95 -77.6268 96 -77.6268 97 -77.6268 98 -77.6268 99 -77.5551 100 -77.5551 101 -77.5551 102 -77.5551 103 -78.7269 104 -78.7269 105 -78.7269 106 -78.7269 107 -78.7235 108 -78.7235 109 -78.7235 110 -78.7235 111 -77.2366 112 -77.2366 113 -77.2366 114 -77.2366 115 -80.2016 116 -80.2016 117 -79.2087 118 -79.2087 119 -78.1790 120 -78.1790 121 -78.8130 122 -78.8130 123 -78.6429 124 -78.6429 125 -78.6429 126 -78.6429 127 -79.4192 128 -79.4192 129 -79.4192 130 -79.4192 131 -79.8320 132 -79.8320 133 -79.8320 134 -79.8320 135 -78.4050 136 -78.4050 137 -78.4050 138 -78.4050 139 -78.5757 140 -78.5757 141 -78.5757 142 -78.5757 143 -79.5914 144 -79.5914 145 -79.5914 146 -79.5914 147 -79.3096 148 -79.3096 149 -79.3096 150 -79.3096 151 -78.4220 152 -78.4220 153 -78.4220 154 -78.4220 155 -78.2021 156 -78.2021 157 -42.8021 158 -42.8021 159 -43.3081 160 -43.3081 161 -44.2083 162 -44.2083 163 -42.9373 164 -42.9373 165 -43.1168 166 -43.1168 167 -42.6472 168 -42.6472 169 -41.1971 170 -41.1971 171 -41.7745 172 -41.7745 173 -42.1693 174 -42.1693 175 -43.0349 176 -43.0349 177 -41.8500 178 -41.8500 179 -41.8500 180 -41.8500 181 -42.7684 182 -42.7684 183 -42.7684 184 -42.7684 185 -41.8272 186 -41.8272 187 -41.8272 188 -41.8272 189 -43.0827 190 -43.0827 191 -43.0827 192 -43.0827 193 -43.1508 194 -43.1508 195 -43.1508 196 -43.1508 197 -40.6583 198 -40.6583 199 -40.6583 200 -40.6583 201 -43.9435 202 -43.9435 203 -43.9435 204 -43.9435 205 -42.5068 206 -42.5068 207 -42.5068 208 -42.5068 209 -41.3755 210 -41.3755 211 -41.3755 212 -41.3755 213 -43.1548 214 -43.1548 215 -43.1548 216 -43.1548 217 -42.0420 218 -42.0420 219 -42.0420 220 -42.0420 221 -42.9075 222 -42.9075 223 -42.9075 224 -42.9075 225 -42.8014 226 -42.8014 227 -42.8014 228 -42.8014 229 -41.9539 230 -41.9539 231 -41.9539 232 -41.9539 233 -42.6934 234 -42.6934 235 -42.6934 236 -42.6934 237 -41.2987 238 -41.2987 239 -41.2987 240 -41.2987 241 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0.004171 0.005094 0.000592 18.21064 1.34544 6.71595 0.004171 -0.005094 0.000592 11.32518 6.67376 7.00288 0.001207 -0.003070 -0.003155 11.32518 9.38184 7.00288 0.001207 0.003070 -0.003155 1.38563 14.70156 7.00288 0.001207 -0.003070 -0.003155 1.38563 1.35404 7.00288 0.001207 0.003070 -0.003155 9.68207 1.32629 10.62175 -0.004257 0.000663 0.000998 9.68207 14.72931 10.62175 -0.004257 -0.000663 0.000998 19.62162 9.35409 10.62175 -0.004257 0.000663 0.000998 19.62162 6.70151 10.62175 -0.004257 -0.000663 0.000998 12.07156 2.99539 10.22379 -0.000111 -0.002280 0.010202 12.07156 13.06021 10.22379 -0.000111 0.002280 0.010202 2.13201 11.02319 10.22379 -0.000111 -0.002280 0.010202 2.13201 5.03241 10.22379 -0.000111 0.002280 0.010202 6.34026 5.39204 7.25170 -0.004527 -0.002884 0.004672 6.34026 10.66356 7.25170 -0.004527 0.002884 0.004672 16.27981 13.41984 7.25170 -0.004527 -0.002884 0.004672 16.27981 2.63576 7.25170 -0.004527 0.002884 0.004672 13.24124 5.30076 6.83150 -0.001972 0.002625 0.004143 13.24124 10.75484 6.83150 -0.001972 -0.002625 0.004143 3.30169 13.32856 6.83150 -0.001972 0.002625 0.004143 3.30169 2.72704 6.83150 -0.001972 -0.002625 0.004143 14.09489 2.78264 11.63467 -0.006181 0.002345 0.001964 14.09489 13.27296 11.63467 -0.006181 -0.002345 0.001964 4.15534 10.81044 11.63467 -0.006181 0.002345 0.001964 4.15534 5.24516 11.63467 -0.006181 -0.002345 0.001964 8.51766 -0.00000 4.48308 0.002990 0.000000 -0.009418 18.45721 8.02780 4.48308 0.002990 0.000000 -0.009418 11.30731 -0.00000 7.88516 -0.018931 -0.000000 -0.000017 1.36776 8.02780 7.88516 -0.018931 -0.000000 -0.000017 19.66292 -0.00000 8.95193 -0.000744 0.000000 0.004602 9.72337 8.02780 8.95193 -0.000744 0.000000 0.004602 19.87155 -0.00000 4.83877 -0.003123 -0.000000 0.000627 9.93200 8.02780 4.83877 -0.003123 -0.000000 0.000627 5.29445 3.05292 8.85393 0.013416 -0.002699 0.000855 5.29445 13.00268 8.85393 0.013416 0.002699 0.000855 15.23400 11.08072 8.85393 0.013416 -0.002699 0.000855 15.23400 4.97488 8.85393 0.013416 0.002699 0.000855 14.23599 2.97458 5.20534 -0.003719 -0.003670 -0.000047 14.23599 13.08102 5.20534 -0.003719 0.003670 -0.000047 4.29644 11.00238 5.20534 -0.003719 -0.003670 -0.000047 4.29644 5.05322 5.20534 -0.003719 0.003670 -0.000047 6.73283 5.77350 4.14896 -0.006005 0.003753 -0.000096 6.73283 10.28210 4.14896 -0.006005 -0.003753 -0.000096 16.67238 13.80130 4.14896 -0.006005 0.003753 -0.000096 16.67238 2.25430 4.14896 -0.006005 -0.003753 -0.000096 10.01025 6.15948 11.70902 0.005179 0.003115 0.000466 10.01025 9.89612 11.70902 0.005179 -0.003115 0.000466 0.07070 14.18728 11.70902 0.005179 0.003115 0.000466 0.07070 1.86832 11.70902 0.005179 -0.003115 0.000466 9.29370 1.84019 7.55256 0.012895 -0.008819 -0.005683 9.29370 14.21541 7.55256 0.012895 0.008819 -0.005683 19.23325 9.86799 7.55256 0.012895 -0.008819 -0.005683 19.23325 6.18761 7.55256 0.012895 0.008819 -0.005683 10.31383 2.01424 4.92725 -0.005387 0.004737 -0.000171 10.31383 14.04136 4.92725 -0.005387 -0.004737 -0.000171 0.37428 10.04204 4.92725 -0.005387 0.004737 -0.000171 0.37428 6.01356 4.92725 -0.005387 -0.004737 -0.000171 5.96075 2.94272 5.85731 -0.005267 -0.000087 -0.000654 5.96075 13.11288 5.85731 -0.005267 0.000087 -0.000654 15.90030 10.97052 5.85731 -0.005267 -0.000087 -0.000654 15.90030 5.08508 5.85731 -0.005267 0.000087 -0.000654 13.51057 2.58749 8.06365 0.006355 0.007645 -0.008699 13.51057 13.46811 8.06365 0.006355 -0.007645 -0.008699 3.57102 10.61529 8.06365 0.006355 0.007645 -0.008699 3.57102 5.44031 8.06365 0.006355 -0.007645 -0.008699 17.45511 -0.00000 10.37382 0.001126 0.000000 -0.002191 7.51556 8.02780 10.37382 0.001126 -0.000000 -0.002191 8.70214 -0.00000 13.18223 -0.002573 -0.000000 0.003972 18.64169 8.02780 13.18223 -0.002573 0.000000 0.003972 9.83356 -0.00000 14.29589 0.001708 0.000000 0.007177 19.77311 8.02780 14.29589 0.001708 -0.000000 0.007177 8.33900 -0.00000 3.52655 -0.002929 0.000000 0.009118 18.27855 8.02780 3.52655 -0.002929 0.000000 0.009118 11.95795 -0.00000 8.61371 0.008553 0.000000 0.017701 2.01840 8.02780 8.61371 0.008553 0.000000 0.017701 7.60951 -0.00000 4.90718 -0.010924 0.000000 0.003215 17.54906 8.02780 4.90718 -0.010924 -0.000000 0.003215 11.85448 -0.00000 7.06259 0.006577 -0.000000 -0.012137 1.91493 8.02780 7.06259 0.006577 -0.000000 -0.012137 18.83879 -0.00000 9.52106 0.005360 0.000000 -0.008003 8.89924 8.02780 9.52106 0.005360 0.000000 -0.008003 0.77484 -0.00000 4.21208 -0.001512 0.000000 0.003824 10.71439 8.02780 4.21208 -0.001512 0.000000 0.003824 0.54866 -0.00000 9.55113 0.007564 0.000000 0.001336 10.48821 8.02780 9.55113 0.007564 0.000000 0.001336 19.06940 -0.00000 4.29699 -0.004058 0.000000 -0.000651 9.12985 8.02780 4.29699 -0.004058 -0.000000 -0.000651 4.55600 2.72863 9.44572 -0.005278 0.000824 0.001651 4.55600 13.32697 9.44572 -0.005278 -0.000824 0.001651 14.49555 10.75643 9.44572 -0.005278 0.000824 0.001651 14.49555 5.29917 9.44572 -0.005278 -0.000824 0.001651 15.09262 2.72536 4.76422 -0.001032 -0.007199 -0.002358 15.09262 13.33024 4.76422 -0.001032 0.007199 -0.002358 5.15307 10.75316 4.76422 -0.001032 -0.007199 -0.002358 5.15307 5.30244 4.76422 -0.001032 0.007199 -0.002358 6.17167 2.67430 9.16291 -0.001754 0.005966 -0.001636 6.17167 13.38130 9.16291 -0.001754 -0.005966 -0.001636 16.11122 10.70210 9.16291 -0.001754 0.005966 -0.001636 16.11122 5.35350 9.16291 -0.001754 -0.005966 -0.001636 13.69189 2.15611 5.22756 0.002156 0.003518 -0.001021 13.69189 13.89949 5.22756 0.002156 -0.003518 -0.001021 3.75234 10.18391 5.22756 0.002156 0.003518 -0.001021 3.75234 5.87169 5.22756 0.002156 -0.003518 -0.001021 7.40900 5.28061 4.67915 0.002331 0.007572 -0.000549 7.40900 10.77499 4.67915 0.002331 -0.007572 -0.000549 17.34855 13.30841 4.67915 0.002331 0.007572 -0.000549 17.34855 2.74719 4.67915 0.002331 -0.007572 -0.000549 9.13009 6.16330 12.25308 -0.001128 0.004183 0.000760 9.13009 9.89230 12.25308 -0.001128 -0.004183 0.000760 19.06964 14.19110 12.25308 -0.001128 0.004183 0.000760 19.06964 1.86450 12.25308 -0.001128 -0.004183 0.000760 6.95603 5.61789 3.21684 -0.000156 0.011599 -0.002723 6.95603 10.43771 3.21684 -0.000156 -0.011599 -0.002723 16.89558 13.64569 3.21684 -0.000156 0.011599 -0.002723 16.89558 2.40991 3.21684 -0.000156 -0.011599 -0.002723 10.65230 6.70816 12.18841 -0.004393 -0.002460 -0.004256 10.65230 9.34744 12.18841 -0.004393 0.002460 -0.004256 0.71275 14.73596 12.18841 -0.004393 -0.002460 -0.004256 0.71275 1.31964 12.18841 -0.004393 0.002460 -0.004256 8.66078 1.97551 8.33475 -0.004527 0.000161 0.011270 8.66078 14.08009 8.33475 -0.004527 -0.000161 0.011270 18.60033 10.00331 8.33475 -0.004527 0.000161 0.011270 18.60033 6.05229 8.33475 -0.004527 -0.000161 0.011270 11.17451 1.53394 4.87807 0.000368 -0.003694 -0.000906 11.17451 14.52166 4.87807 0.000368 0.003694 -0.000906 1.23496 9.56174 4.87807 0.000368 -0.003694 -0.000906 1.23496 6.49386 4.87807 0.000368 0.003694 -0.000906 9.98220 1.18944 7.84543 -0.010517 0.011142 -0.001562 9.98220 14.86616 7.84543 -0.010517 -0.011142 -0.001562 0.04265 9.21724 7.84543 -0.010517 0.011142 -0.001562 0.04265 6.83836 7.84543 -0.010517 -0.011142 -0.001562 9.62388 1.30154 4.85189 0.000179 -0.000791 0.003048 9.62388 14.75406 4.85189 0.000179 0.000791 0.003048 19.56343 9.32934 4.85189 0.000179 -0.000791 0.003048 19.56343 6.72626 4.85189 0.000179 0.000791 0.003048 5.97915 1.95470 5.90135 0.003753 -0.000297 -0.002163 5.97915 14.10090 5.90135 0.003753 0.000297 -0.002163 15.91870 9.98250 5.90135 0.003753 -0.000297 -0.002163 15.91870 6.07310 5.90135 0.003753 0.000297 -0.002163 13.95447 1.76352 8.39243 0.002172 -0.004942 0.001175 13.95447 14.29208 8.39243 0.002172 0.004942 0.001175 4.01492 9.79132 8.39243 0.002172 -0.004942 0.001175 4.01492 6.26428 8.39243 0.002172 0.004942 0.001175 6.89384 3.28247 5.91518 0.002126 0.000804 0.001282 6.89384 12.77313 5.91518 0.002126 -0.000804 0.001282 16.83339 11.31027 5.91518 0.002126 0.000804 0.001282 16.83339 4.74533 5.91518 0.002126 -0.000804 0.001282 12.91285 2.84149 8.83878 -0.004714 -0.000901 0.005902 12.91285 13.21411 8.83878 -0.004714 0.000901 0.005902 2.97330 10.86929 8.83878 -0.004714 -0.000901 0.005902 2.97330 5.18631 8.83878 -0.004714 0.000901 0.005902 16.51944 -0.00000 10.05944 0.008766 0.000000 0.001472 6.57989 8.02780 10.05944 0.008766 0.000000 0.001472 17.47266 -0.00000 11.36276 0.001042 -0.000000 0.005631 7.53311 8.02780 11.36276 0.001042 0.000000 0.005631 19.74749 -0.00000 6.92907 0.014973 0.000000 0.003482 9.80794 8.02780 6.92907 0.014973 0.000000 0.003482 10.77671 -0.00000 11.66347 0.011351 -0.000000 0.005925 0.83716 8.02780 11.66347 0.011351 -0.000000 0.005925 14.70473 3.93977 7.16177 -0.000472 -0.001948 -0.000191 14.70473 12.11583 7.16177 -0.000472 0.001948 -0.000191 4.76518 11.96757 7.16177 -0.000472 -0.001948 -0.000191 4.76518 4.08803 7.16177 -0.000472 0.001948 -0.000191 9.97653 3.33835 6.45961 0.007048 -0.000210 0.001629 9.97653 12.71725 6.45961 0.007048 0.000210 0.001629 0.03698 11.36615 6.45961 0.007048 -0.000210 0.001629 0.03698 4.68945 6.45961 0.007048 0.000210 0.001629 10.81879 4.49565 10.94570 0.005195 -0.009400 -0.002126 10.81879 11.55995 10.94570 0.005195 0.009400 -0.002126 0.87924 12.52345 10.94570 0.005195 -0.009400 -0.002126 0.87924 3.53215 10.94570 0.005195 0.009400 -0.002126 ----------------------------------------------------------------------------------- total drift: 0.015212 0.000000 0.017378 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1361.0485456786 eV energy without entropy= -1361.0485456786 energy(sigma->0) = -1361.04854568 d Force = 0.3752486E-03[ 0.199E-03, 0.552E-03] d Energy = 0.3901669E-03-0.149E-04 d Force =-0.3965220E+01[-0.397E+01,-0.396E+01] d Ewald =-0.3965220E+01 0.302E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000390 1 .order -0.000375 -0.000552 -0.000199 (g-gl).g = 0.251E-02 g.g = 0.217E-02 gl.gl = 0.483E-02 g(Force) = 0.217E-02 g(Stress)= 0.000E+00 ortho =-0.203E-04 gamma = 0.52108 trial = 0.25525 opt step = 0.39909 (harmonic = 0.39909) maximal distance =0.00171434 next E = -1361.048587 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 6.9 % volume of typ 2: 0.9 % volume of typ 3: 0.8 % volume of typ 4: 2.2 % volume of typ 5: 0.1 % volume of typ 6: 2.1 % total charge # of ion s p d tot ------------------------------------------ 1 2.017 5.981 0.169 8.167 2 2.017 5.981 0.169 8.167 3 2.036 6.026 0.239 8.301 4 2.036 6.026 0.239 8.301 5 2.042 6.030 0.243 8.316 6 2.042 6.030 0.243 8.316 7 2.003 5.954 0.134 8.091 8 2.003 5.954 0.134 8.091 9 2.052 6.052 0.271 8.375 10 2.052 6.052 0.271 8.375 11 2.052 6.052 0.271 8.375 12 2.052 6.052 0.271 8.375 13 2.032 6.006 0.209 8.247 14 2.032 6.006 0.209 8.247 15 2.032 6.006 0.209 8.247 16 2.032 6.006 0.209 8.247 17 1.049 1.899 0.817 3.765 18 1.049 1.899 0.817 3.765 19 1.049 1.899 0.817 3.765 20 1.049 1.899 0.817 3.765 21 1.053 1.909 0.824 3.786 22 1.053 1.909 0.824 3.786 23 1.053 1.909 0.824 3.786 24 1.053 1.909 0.824 3.786 25 1.052 1.912 0.829 3.793 26 1.052 1.912 0.829 3.793 27 1.052 1.912 0.829 3.793 28 1.052 1.912 0.829 3.793 29 1.053 1.902 0.809 3.765 30 1.053 1.902 0.809 3.765 31 1.053 1.902 0.809 3.765 32 1.053 1.902 0.809 3.765 33 1.318 2.844 0.003 4.165 34 1.318 2.844 0.003 4.165 35 1.318 2.844 0.003 4.165 36 1.318 2.844 0.003 4.165 37 1.317 2.843 0.001 4.161 38 1.317 2.843 0.001 4.161 39 1.318 2.853 0.003 4.174 40 1.318 2.853 0.003 4.174 41 1.317 2.853 0.003 4.173 42 1.317 2.853 0.003 4.173 43 1.318 2.841 0.002 4.161 44 1.318 2.841 0.002 4.161 45 1.316 2.848 0.002 4.166 46 1.316 2.848 0.002 4.166 47 1.316 2.848 0.002 4.166 48 1.316 2.848 0.002 4.166 49 1.270 2.894 0.017 4.182 50 1.270 2.894 0.017 4.182 51 1.270 2.894 0.017 4.182 52 1.270 2.894 0.017 4.182 53 1.258 2.932 0.014 4.204 54 1.258 2.932 0.014 4.204 55 1.258 2.932 0.014 4.204 56 1.258 2.932 0.014 4.204 57 1.272 2.889 0.018 4.178 58 1.272 2.889 0.018 4.178 59 1.272 2.889 0.018 4.178 60 1.272 2.889 0.018 4.178 61 1.261 2.902 0.014 4.177 62 1.261 2.902 0.014 4.177 63 1.261 2.902 0.014 4.177 64 1.261 2.902 0.014 4.177 65 1.230 2.997 0.012 4.239 66 1.230 2.997 0.012 4.239 67 1.258 2.924 0.014 4.196 68 1.258 2.924 0.014 4.196 69 1.258 2.924 0.014 4.196 70 1.258 2.924 0.014 4.196 71 1.258 2.904 0.012 4.173 72 1.258 2.904 0.012 4.173 73 1.258 2.904 0.012 4.173 74 1.258 2.904 0.012 4.173 75 1.272 2.898 0.017 4.186 76 1.272 2.898 0.017 4.186 77 1.272 2.898 0.017 4.186 78 1.272 2.898 0.017 4.186 79 1.282 2.889 0.021 4.191 80 1.282 2.889 0.021 4.191 81 1.282 2.889 0.021 4.191 82 1.282 2.889 0.021 4.191 83 1.269 2.893 0.016 4.178 84 1.269 2.893 0.016 4.178 85 1.269 2.893 0.016 4.178 86 1.269 2.893 0.016 4.178 87 1.261 2.937 0.016 4.214 88 1.261 2.937 0.016 4.214 89 1.261 2.937 0.016 4.214 90 1.261 2.937 0.016 4.214 91 1.260 2.943 0.016 4.220 92 1.260 2.943 0.016 4.220 93 1.260 2.943 0.016 4.220 94 1.260 2.943 0.016 4.220 95 1.259 2.939 0.015 4.214 96 1.259 2.939 0.015 4.214 97 1.259 2.939 0.015 4.214 98 1.259 2.939 0.015 4.214 99 1.263 2.902 0.014 4.179 100 1.263 2.902 0.014 4.179 101 1.263 2.902 0.014 4.179 102 1.263 2.902 0.014 4.179 103 1.259 2.931 0.015 4.205 104 1.259 2.931 0.015 4.205 105 1.259 2.931 0.015 4.205 106 1.259 2.931 0.015 4.205 107 1.259 2.934 0.014 4.207 108 1.259 2.934 0.014 4.207 109 1.259 2.934 0.014 4.207 110 1.259 2.934 0.014 4.207 111 1.272 2.898 0.018 4.187 112 1.272 2.898 0.018 4.187 113 1.272 2.898 0.018 4.187 114 1.272 2.898 0.018 4.187 115 1.243 2.952 0.013 4.208 116 1.243 2.952 0.013 4.208 117 1.240 2.959 0.013 4.213 118 1.240 2.959 0.013 4.213 119 1.229 2.997 0.011 4.237 120 1.229 2.997 0.011 4.237 121 1.235 2.978 0.012 4.225 122 1.235 2.978 0.012 4.225 123 1.231 2.985 0.010 4.227 124 1.231 2.985 0.010 4.227 125 1.231 2.985 0.010 4.227 126 1.231 2.985 0.010 4.227 127 1.239 2.965 0.013 4.217 128 1.239 2.965 0.013 4.217 129 1.239 2.965 0.013 4.217 130 1.239 2.965 0.013 4.217 131 1.242 2.950 0.014 4.206 132 1.242 2.950 0.014 4.206 133 1.242 2.950 0.014 4.206 134 1.242 2.950 0.014 4.206 135 1.237 2.971 0.011 4.219 136 1.237 2.971 0.011 4.219 137 1.237 2.971 0.011 4.219 138 1.237 2.971 0.011 4.219 139 1.231 2.992 0.010 4.233 140 1.231 2.992 0.010 4.233 141 1.231 2.992 0.010 4.233 142 1.231 2.992 0.010 4.233 143 1.235 2.978 0.012 4.225 144 1.235 2.978 0.012 4.225 145 1.235 2.978 0.012 4.225 146 1.235 2.978 0.012 4.225 147 1.237 2.981 0.012 4.229 148 1.237 2.981 0.012 4.229 149 1.237 2.981 0.012 4.229 150 1.237 2.981 0.012 4.229 151 1.235 2.982 0.011 4.228 152 1.235 2.982 0.011 4.228 153 1.235 2.982 0.011 4.228 154 1.235 2.982 0.011 4.228 155 1.239 2.963 0.012 4.215 156 1.239 2.963 0.012 4.215 157 0.151 0.006 0.000 0.157 158 0.151 0.006 0.000 0.157 159 0.156 0.006 0.000 0.163 160 0.156 0.006 0.000 0.163 161 0.158 0.006 0.000 0.164 162 0.158 0.006 0.000 0.164 163 0.154 0.006 0.000 0.160 164 0.154 0.006 0.000 0.160 165 0.142 0.006 0.000 0.149 166 0.142 0.006 0.000 0.149 167 0.149 0.006 0.000 0.156 168 0.149 0.006 0.000 0.156 169 0.141 0.006 0.000 0.147 170 0.141 0.006 0.000 0.147 171 0.142 0.006 0.000 0.148 172 0.142 0.006 0.000 0.148 173 0.155 0.006 0.000 0.161 174 0.155 0.006 0.000 0.161 175 0.159 0.006 0.000 0.165 176 0.159 0.006 0.000 0.165 177 0.143 0.006 0.000 0.149 178 0.143 0.006 0.000 0.149 179 0.143 0.006 0.000 0.149 180 0.143 0.006 0.000 0.149 181 0.146 0.006 0.000 0.152 182 0.146 0.006 0.000 0.152 183 0.146 0.006 0.000 0.152 184 0.146 0.006 0.000 0.152 185 0.141 0.006 0.000 0.147 186 0.141 0.006 0.000 0.147 187 0.141 0.006 0.000 0.147 188 0.141 0.006 0.000 0.147 189 0.152 0.006 0.000 0.158 190 0.152 0.006 0.000 0.158 191 0.152 0.006 0.000 0.158 192 0.152 0.006 0.000 0.158 193 0.147 0.006 0.000 0.154 194 0.147 0.006 0.000 0.154 195 0.147 0.006 0.000 0.154 196 0.147 0.006 0.000 0.154 197 0.132 0.006 0.000 0.137 198 0.132 0.006 0.000 0.137 199 0.132 0.006 0.000 0.137 200 0.132 0.006 0.000 0.137 201 0.158 0.006 0.000 0.165 202 0.158 0.006 0.000 0.165 203 0.158 0.006 0.000 0.165 204 0.158 0.006 0.000 0.165 205 0.157 0.006 0.000 0.163 206 0.157 0.006 0.000 0.163 207 0.157 0.006 0.000 0.163 208 0.157 0.006 0.000 0.163 209 0.137 0.006 0.000 0.143 210 0.137 0.006 0.000 0.143 211 0.137 0.006 0.000 0.143 212 0.137 0.006 0.000 0.143 213 0.149 0.006 0.000 0.155 214 0.149 0.006 0.000 0.155 215 0.149 0.006 0.000 0.155 216 0.149 0.006 0.000 0.155 217 0.146 0.006 0.000 0.152 218 0.146 0.006 0.000 0.152 219 0.146 0.006 0.000 0.152 220 0.146 0.006 0.000 0.152 221 0.146 0.006 0.000 0.152 222 0.146 0.006 0.000 0.152 223 0.146 0.006 0.000 0.152 224 0.146 0.006 0.000 0.152 225 0.148 0.006 0.000 0.154 226 0.148 0.006 0.000 0.154 227 0.148 0.006 0.000 0.154 228 0.148 0.006 0.000 0.154 229 0.148 0.006 0.000 0.155 230 0.148 0.006 0.000 0.155 231 0.148 0.006 0.000 0.155 232 0.148 0.006 0.000 0.155 233 0.146 0.006 0.000 0.152 234 0.146 0.006 0.000 0.152 235 0.146 0.006 0.000 0.152 236 0.146 0.006 0.000 0.152 237 0.138 0.006 0.000 0.144 238 0.138 0.006 0.000 0.144 239 0.138 0.006 0.000 0.144 240 0.138 0.006 0.000 0.144 241 0.150 0.006 0.000 0.157 242 0.150 0.006 0.000 0.157 243 0.146 0.006 0.000 0.153 244 0.146 0.006 0.000 0.153 245 0.258 0.410 0.283 0.951 246 0.258 0.410 0.283 0.951 247 0.270 0.417 0.283 0.970 248 0.270 0.417 0.283 0.970 249 0.268 0.412 0.272 0.952 250 0.268 0.412 0.272 0.952 251 0.268 0.412 0.272 0.952 252 0.268 0.412 0.272 0.952 253 0.277 0.400 0.255 0.932 254 0.277 0.400 0.255 0.932 255 0.277 0.400 0.255 0.932 256 0.277 0.400 0.255 0.932 257 0.252 0.352 0.221 0.825 258 0.252 0.352 0.221 0.825 259 0.252 0.352 0.221 0.825 260 0.252 0.352 0.221 0.825 -------------------------------------------------- tot 222.93 496.43 22.32 741.67 total amount of memory used by VASP MPI-rank0 590898. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 67511. kBytes fftplans : 72624. kBytes grid : 359143. kBytes one-center: 1054. kBytes wavefun : 60566. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 52021.852 User time (sec): 48554.252 System time (sec): 3467.599 Elapsed time (sec): 52166.134 Maximum memory used (kb): 944772. Average memory used (kb): N/A Minor page faults: 27382500 Major page faults: 148 Voluntary context switches: 65563