vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.05.25 08:36:14 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = kainite_100_twolayer_S_0.02_D2_700_accurate_real_211_e5 PREC = Accurate ENCUT = 700 IBRION = 2 NSW = 800 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.36 1.02 0.73 0.32 2.03 0.99 NPAR = 32 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 ----------------------------------------------------------------------------- | | | 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 Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE 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 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 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 18.90 optimisation between [QCUT,QGAM] = [ 13.42, 27.02] = [ 50.41,204.49] Ry Optimized for a Real-space Cutoff 1.21 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 13.417 28.265 0.56E-04 0.73E-04 0.17E-06 0 10 13.417 10.429 0.44E-04 0.56E-04 0.13E-06 1 9 13.417 13.073 0.21E-03 0.21E-03 0.97E-07 1 9 13.417 9.625 0.17E-03 0.17E-03 0.83E-07 2 9 13.417 4.652 0.12E-03 0.52E-05 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.49, 26.99] = [ 50.98,203.92] Ry Optimized for a Real-space Cutoff 1.14 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 187.594 0.16E-03 0.14E-03 0.50E-07 0 9 13.493 164.243 0.16E-03 0.13E-03 0.50E-07 1 9 13.493 67.533 0.13E-03 0.15E-03 0.15E-06 1 9 13.493 50.729 0.12E-03 0.15E-03 0.14E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 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 = 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 13.493 168.010 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 PAW_PBE Mg 13Apr2007 : energy of atom 1 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (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 O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) PAW_PBE K_sv 06Sep2000 : energy of atom 5 EATOM= -775.0067 kinetic energy error for atom= 0.0005 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 6 EATOM= -409.7259 kinetic energy error for atom= 0.0011 (will be added to EATOM!!) POSCAR: kainite_100_twolayer_S_0.02_D2_700_accur 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 0.739 0.500 0.525- 39 2.03 40 2.03 116 2.04 117 2.07 92 2.22 93 2.22 2 0.238 0.000 0.520- 41 2.04 42 2.04 49 2.05 112 2.12 97 2.13 96 2.13 236 3.95 3 0.510 0.240 0.523- 43 2.01 35 2.03 50 2.10 80 2.10 128 2.12 88 2.24 239 3.99 4 0.510 0.760 0.523- 44 2.01 36 2.03 51 2.10 81 2.10 129 2.12 89 2.24 240 3.99 5 0.921 0.757 0.092- 66 1.95 71 2.00 121 2.03 77 2.05 135 2.12 231 3.65 242 3.87 6 0.921 0.243 0.092- 67 1.95 72 2.00 120 2.03 78 2.05 134 2.12 232 3.65 241 3.87 7 0.124 0.754 0.232- 82 1.98 90 2.03 130 2.07 73 2.11 56 2.12 64 2.32 8 0.124 0.246 0.232- 83 1.98 91 2.03 131 2.07 74 2.11 57 2.12 65 2.32 9 0.880 0.000 0.233- 115 2.00 95 2.04 94 2.04 114 2.08 60 2.16 61 2.16 234 4.05 10 0.381 0.500 0.229- 113 2.04 99 2.05 98 2.05 63 2.10 62 2.10 70 2.16 230 3.95 238 3.98 11 0.810 0.255 0.379- 104 2.03 132 2.03 118 2.05 137 2.08 123 2.09 107 2.28 239 3.66 244 3.72 12 0.810 0.745 0.379- 105 2.03 133 2.03 119 2.05 136 2.08 122 2.09 106 2.28 240 3.66 243 3.72 13 0.017 0.257 0.519- 33 2.00 37 2.01 124 2.13 52 2.13 84 2.15 100 2.19 14 0.017 0.743 0.519- 34 2.00 38 2.01 125 2.13 53 2.13 85 2.15 101 2.19 15 0.619 0.746 0.233- 102 2.02 86 2.04 126 2.07 54 2.08 75 2.11 58 2.23 231 3.90 16 0.619 0.254 0.233- 103 2.02 87 2.04 127 2.07 55 2.08 76 2.11 59 2.23 232 3.90 17 0.756 0.326 0.574- 45 1.44 37 1.49 35 1.51 39 1.52 18 0.756 0.674 0.574- 46 1.44 38 1.49 36 1.51 40 1.52 19 0.248 0.170 0.573- 47 1.44 43 1.49 33 1.52 41 1.53 20 0.248 0.830 0.573- 48 1.44 44 1.49 34 1.52 42 1.53 21 0.880 0.832 0.176- 58 1.46 56 1.48 60 1.49 66 1.52 231 3.39 233 3.56 22 0.880 0.168 0.176- 59 1.46 57 1.48 61 1.49 67 1.52 232 3.39 233 3.56 23 0.386 0.671 0.171- 62 1.49 54 1.49 68 1.49 64 1.50 231 3.38 230 3.40 24 0.386 0.329 0.171- 63 1.49 55 1.49 69 1.49 65 1.50 232 3.38 230 3.40 25 0.761 0.332 0.465- 88 1.47 84 1.47 92 1.50 104 1.53 239 3.41 235 3.42 26 0.761 0.668 0.465- 89 1.47 85 1.47 93 1.50 105 1.53 240 3.41 235 3.42 27 0.869 0.828 0.286- 106 1.47 90 1.49 86 1.49 94 1.52 243 3.64 234 3.64 28 0.869 0.172 0.286- 107 1.47 91 1.49 87 1.49 95 1.52 244 3.64 234 3.64 29 0.266 0.171 0.461- 80 1.48 96 1.48 108 1.50 100 1.50 236 3.37 239 3.37 30 0.266 0.829 0.461- 81 1.48 97 1.48 109 1.50 101 1.50 236 3.37 240 3.37 31 0.363 0.670 0.284- 110 1.45 82 1.49 102 1.49 98 1.53 238 3.50 243 3.58 32 0.363 0.330 0.284- 111 1.45 83 1.49 103 1.49 99 1.53 238 3.50 244 3.58 33 0.179 0.247 0.555- 19 1.52 13 2.00 34 0.179 0.753 0.555- 20 1.52 14 2.00 35 0.677 0.252 0.558- 17 1.51 3 2.03 36 0.677 0.748 0.558- 18 1.51 4 2.03 37 0.898 0.324 0.556- 17 1.49 13 2.01 38 0.898 0.676 0.556- 18 1.49 14 2.01 39 0.681 0.403 0.560- 17 1.52 1 2.03 40 0.681 0.597 0.560- 18 1.52 1 2.03 41 0.174 0.095 0.555- 19 1.53 2 2.04 42 0.174 0.905 0.555- 20 1.53 2 2.04 43 0.395 0.170 0.559- 19 1.49 3 2.01 44 0.395 0.830 0.559- 20 1.49 4 2.01 45 0.764 0.324 0.616- 17 1.44 46 0.764 0.676 0.616- 18 1.44 47 0.235 0.169 0.614- 19 1.44 48 0.235 0.831 0.614- 20 1.44 49 0.434 0.000 0.543- 142 0.97 141 0.97 2 2.05 50 0.417 0.351 0.541- 143 0.98 145 0.99 3 2.10 51 0.417 0.649 0.541- 144 0.98 146 0.99 4 2.10 52 0.917 0.145 0.537- 147 0.98 149 1.01 13 2.13 53 0.917 0.855 0.537- 148 0.98 150 1.01 14 2.13 54 0.474 0.737 0.189- 23 1.49 15 2.08 231 2.71 55 0.474 0.263 0.189- 24 1.49 16 2.08 232 2.71 56 0.970 0.762 0.188- 21 1.48 7 2.12 57 0.970 0.238 0.188- 22 1.48 8 2.12 58 0.736 0.821 0.190- 21 1.46 15 2.23 231 2.68 59 0.736 0.179 0.190- 22 1.46 16 2.23 232 2.68 60 0.941 0.913 0.189- 21 1.49 9 2.16 233 2.88 61 0.941 0.087 0.189- 22 1.49 9 2.16 233 2.88 62 0.429 0.588 0.186- 23 1.49 10 2.10 230 2.79 63 0.429 0.412 0.186- 24 1.49 10 2.10 230 2.79 64 0.236 0.689 0.180- 23 1.50 7 2.32 65 0.236 0.311 0.180- 24 1.50 8 2.32 66 0.875 0.837 0.132- 21 1.52 5 1.95 231 2.89 233 2.93 67 0.875 0.163 0.132- 22 1.52 6 1.95 232 2.89 233 2.93 68 0.406 0.671 0.128- 23 1.49 242 2.69 230 2.83 231 2.89 69 0.406 0.329 0.128- 24 1.49 241 2.69 230 2.83 232 2.89 70 0.178 0.500 0.203- 151 0.97 152 0.97 10 2.16 71 0.807 0.653 0.094- 155 1.00 153 1.01 5 2.00 229 3.00 72 0.807 0.347 0.094- 156 1.00 154 1.01 6 2.00 229 3.00 73 0.211 0.863 0.207- 157 0.98 159 0.99 7 2.11 74 0.211 0.137 0.207- 158 0.98 160 0.99 8 2.11 75 0.736 0.644 0.212- 163 0.98 161 0.98 15 2.11 76 0.736 0.356 0.212- 164 0.98 162 0.98 16 2.11 77 0.080 0.688 0.115- 165 0.99 167 1.01 5 2.05 242 2.80 78 0.080 0.312 0.115- 166 0.99 168 1.01 6 2.05 241 2.80 79 0.288 0.500 0.020- 170 0.98 169 0.99 241 3.27 242 3.27 80 0.363 0.233 0.478- 29 1.48 3 2.10 239 2.73 81 0.363 0.767 0.478- 30 1.48 4 2.10 240 2.73 82 0.285 0.741 0.267- 31 1.49 7 1.98 243 3.18 83 0.285 0.259 0.267- 32 1.49 8 1.98 244 3.18 84 0.857 0.264 0.476- 25 1.47 13 2.15 85 0.857 0.736 0.476- 26 1.47 14 2.15 86 0.784 0.759 0.270- 27 1.49 15 2.04 87 0.784 0.241 0.270- 28 1.49 16 2.04 88 0.618 0.316 0.478- 25 1.47 3 2.24 239 2.69 89 0.618 0.684 0.478- 26 1.47 4 2.24 240 2.69 90 0.016 0.818 0.273- 27 1.49 7 2.03 243 3.03 91 0.016 0.182 0.273- 28 1.49 8 2.03 244 3.03 92 0.813 0.414 0.479- 25 1.50 1 2.22 235 2.74 93 0.813 0.586 0.479- 26 1.50 1 2.22 235 2.74 94 0.813 0.909 0.270- 27 1.52 9 2.04 234 3.01 95 0.813 0.091 0.270- 28 1.52 9 2.04 234 3.01 96 0.299 0.086 0.476- 29 1.48 2 2.13 236 2.72 97 0.299 0.914 0.476- 30 1.48 2 2.13 236 2.72 98 0.307 0.591 0.266- 31 1.53 10 2.05 238 2.96 99 0.307 0.409 0.266- 32 1.53 10 2.05 238 2.96 100 0.119 0.195 0.471- 29 1.50 13 2.19 101 0.119 0.805 0.471- 30 1.50 14 2.19 102 0.513 0.679 0.273- 31 1.49 15 2.02 103 0.513 0.321 0.273- 32 1.49 16 2.02 104 0.761 0.339 0.421- 25 1.53 11 2.03 235 2.83 239 2.93 105 0.761 0.661 0.421- 26 1.53 12 2.03 235 2.83 240 2.93 106 0.863 0.831 0.328- 27 1.47 12 2.28 234 3.02 243 3.07 107 0.863 0.169 0.328- 28 1.47 11 2.28 234 3.02 244 3.07 108 0.284 0.170 0.418- 29 1.50 244 2.68 236 2.82 239 2.84 109 0.284 0.830 0.418- 30 1.50 243 2.68 236 2.82 240 2.84 110 0.345 0.666 0.326- 31 1.45 238 2.85 243 2.86 240 3.23 111 0.345 0.334 0.326- 32 1.45 238 2.85 244 2.86 239 3.23 112 0.042 0.000 0.492- 173 0.97 171 0.97 2 2.12 113 0.571 0.500 0.256- 174 0.97 172 1.00 10 2.04 114 0.683 0.000 0.209- 179 0.97 175 0.98 9 2.08 115 0.080 0.000 0.250- 180 0.97 176 1.03 9 2.00 116 0.547 0.500 0.500- 181 0.97 177 0.98 1 2.04 117 0.939 0.500 0.547- 182 0.97 178 0.97 1 2.07 118 0.658 0.171 0.393- 189 0.99 183 1.00 11 2.05 239 3.01 119 0.658 0.829 0.393- 190 0.99 184 1.00 12 2.05 240 3.01 120 0.059 0.184 0.057- 191 1.00 185 1.02 6 2.03 241 3.02 121 0.059 0.816 0.057- 192 1.00 186 1.02 5 2.03 242 3.02 122 0.956 0.668 0.352- 193 0.98 187 1.02 12 2.09 243 2.96 123 0.956 0.332 0.352- 194 0.98 188 1.02 11 2.09 244 2.96 124 0.086 0.375 0.499- 195 0.98 199 0.99 13 2.13 125 0.086 0.625 0.499- 196 0.98 200 0.99 14 2.13 126 0.545 0.862 0.249- 201 0.99 197 1.00 15 2.07 127 0.545 0.138 0.249- 202 0.99 198 1.00 16 2.07 128 0.622 0.136 0.501- 207 0.98 203 0.98 3 2.12 129 0.622 0.864 0.501- 208 0.98 204 0.98 4 2.12 130 0.047 0.637 0.245- 205 0.99 209 1.00 7 2.07 131 0.047 0.363 0.245- 206 0.99 210 1.00 8 2.07 132 0.963 0.189 0.406- 211 0.99 217 1.01 11 2.03 244 2.80 133 0.963 0.811 0.406- 212 0.99 218 1.01 12 2.03 243 2.80 134 0.757 0.197 0.057- 219 0.99 213 0.99 6 2.12 232 2.96 135 0.757 0.803 0.057- 220 0.99 214 0.99 5 2.12 231 2.96 136 0.659 0.687 0.345- 221 0.98 215 0.99 12 2.08 240 3.01 137 0.659 0.313 0.345- 222 0.98 216 0.99 11 2.08 239 3.01 138 0.559 0.000 0.137- 226 0.98 223 1.00 231 2.94 232 2.94 139 0.174 0.000 0.318- 227 0.98 224 1.00 140 0.446 0.500 0.426- 228 0.98 225 0.99 239 3.07 240 3.07 141 0.441 0.000 0.572- 49 0.97 142 0.528 0.000 0.533- 49 0.97 143 0.334 0.335 0.556- 50 0.98 144 0.334 0.665 0.556- 51 0.98 145 0.488 0.377 0.558- 50 0.99 146 0.488 0.623 0.558- 51 0.99 147 0.852 0.162 0.557- 52 0.98 148 0.852 0.838 0.557- 53 0.98 149 0.001 0.117 0.549- 52 1.01 150 0.001 0.883 0.549- 53 1.01 151 0.161 0.500 0.175- 70 0.97 152 0.087 0.500 0.215- 70 0.97 153 0.719 0.647 0.078- 71 1.01 154 0.719 0.353 0.078- 72 1.01 155 0.806 0.608 0.114- 71 1.00 156 0.806 0.392 0.114- 72 1.00 157 0.267 0.849 0.185- 73 0.98 158 0.267 0.151 0.185- 74 0.98 159 0.127 0.892 0.197- 73 0.99 160 0.127 0.108 0.197- 74 0.99 161 0.836 0.653 0.213- 75 0.98 162 0.836 0.347 0.213- 76 0.98 163 0.716 0.603 0.192- 75 0.98 164 0.716 0.397 0.192- 76 0.98 165 0.076 0.626 0.113- 77 0.99 166 0.076 0.374 0.113- 78 0.99 167 0.131 0.698 0.140- 77 1.01 168 0.131 0.302 0.140- 78 1.01 169 0.255 0.500 0.047- 79 0.99 170 0.390 0.500 0.021- 79 0.98 171 0.028 0.000 0.464- 112 0.97 172 0.574 0.500 0.285- 113 1.00 173 0.951 0.000 0.504- 112 0.97 174 0.668 0.500 0.248- 113 0.97 175 0.649 0.000 0.182- 114 0.98 176 0.112 0.000 0.279- 115 1.03 177 0.518 0.500 0.473- 116 0.98 178 0.944 0.500 0.575- 117 0.97 179 0.599 0.000 0.225- 114 0.97 180 0.166 0.000 0.235- 115 0.97 181 0.463 0.500 0.516- 116 0.97 182 0.035 0.500 0.538- 117 0.97 183 0.587 0.155 0.374- 118 1.00 184 0.587 0.845 0.374- 119 1.00 185 0.138 0.162 0.073- 120 1.02 186 0.138 0.838 0.073- 121 1.02 187 0.028 0.647 0.371- 122 1.02 188 0.028 0.353 0.371- 123 1.02 189 0.668 0.122 0.411- 118 0.99 190 0.668 0.878 0.411- 119 0.99 191 0.033 0.133 0.041- 120 1.00 192 0.033 0.867 0.041- 121 1.00 193 0.928 0.620 0.336- 122 0.98 194 0.928 0.380 0.336- 123 0.98 195 0.131 0.371 0.473- 124 0.98 196 0.131 0.629 0.473- 125 0.98 197 0.493 0.863 0.274- 126 1.00 198 0.493 0.137 0.274- 127 1.00 199 0.993 0.400 0.493- 124 0.99 200 0.993 0.600 0.493- 125 0.99 201 0.634 0.889 0.256- 126 0.99 202 0.634 0.111 0.256- 127 0.99 203 0.723 0.145 0.502- 128 0.98 204 0.723 0.855 0.502- 129 0.98 205 0.984 0.619 0.266- 130 0.99 206 0.984 0.381 0.266- 131 0.99 207 0.603 0.100 0.479- 128 0.98 208 0.603 0.900 0.479- 129 0.98 209 0.137 0.609 0.252- 130 1.00 210 0.137 0.391 0.252- 131 1.00 211 0.967 0.128 0.403- 132 0.99 212 0.967 0.872 0.403- 133 0.99 213 0.742 0.138 0.049- 134 0.99 214 0.742 0.862 0.049- 135 0.99 215 0.646 0.626 0.347- 136 0.99 216 0.646 0.374 0.347- 137 0.99 217 0.010 0.200 0.431- 132 1.01 218 0.010 0.800 0.431- 133 1.01 219 0.701 0.234 0.040- 134 0.99 220 0.701 0.766 0.040- 135 0.99 221 0.624 0.702 0.320- 136 0.98 222 0.624 0.298 0.320- 137 0.98 223 0.595 0.000 0.110- 138 1.00 224 0.126 0.000 0.344- 139 1.00 225 0.485 0.500 0.400- 140 0.99 226 0.457 0.000 0.135- 138 0.98 227 0.275 0.000 0.322- 139 0.98 228 0.345 0.500 0.424- 140 0.98 229 0.833 0.500 0.044- 71 3.00 72 3.00 257 3.20 258 3.20 245 3.37 246 3.48 230 4.32 230 0.467 0.500 0.118- 62 2.79 63 2.79 68 2.83 69 2.83 246 3.11 245 3.33 23 3.40 24 3.40 10 3.95 241 4.02 242 4.02 229 4.32 231 0.577 0.819 0.126- 58 2.68 54 2.71 66 2.89 68 2.89 138 2.94 135 2.96 247 3.07 23 3.38 21 3.39 5 3.65 15 3.90 242 4.21 237 4.76 232 0.577 0.181 0.126- 59 2.68 55 2.71 67 2.89 69 2.89 138 2.94 134 2.96 248 3.07 24 3.38 22 3.39 6 3.65 16 3.90 241 4.21 237 4.76 233 1.000 0.000 0.118- 60 2.88 61 2.88 66 2.93 67 2.93 253 3.14 248 3.35 247 3.35 22 3.56 21 3.56 237 4.42 234 0.737 0.000 0.344- 94 3.01 95 3.01 106 3.02 107 3.02 252 3.17 249 3.18 259 3.25 260 3.25 27 3.64 28 3.64 9 4.05 236 4.35 235 0.878 0.500 0.413- 92 2.74 93 2.74 104 2.83 105 2.83 255 3.27 256 3.27 25 3.42 26 3.42 238 4.39 236 0.351 0.000 0.410- 96 2.72 97 2.72 108 2.82 109 2.82 252 3.12 249 3.24 29 3.37 30 3.37 259 3.41 260 3.41 2 3.95 243 4.20 244 4.20 234 4.35 237 0.355 0.000 0.036- 253 3.03 250 3.14 247 3.17 248 3.17 233 4.42 232 4.76 231 4.76 238 0.248 0.500 0.339- 110 2.85 111 2.85 98 2.96 99 2.96 255 3.11 256 3.11 251 3.26 254 3.29 31 3.50 32 3.50 10 3.98 235 4.39 239 4.47 240 4.47 239 0.461 0.311 0.413- 88 2.69 80 2.73 108 2.84 104 2.93 137 3.01 118 3.01 140 3.07 255 3.14 111 3.23 29 3.37 25 3.41 11 3.66 3 3.99 244 3.99 238 4.47 240 0.461 0.689 0.413- 89 2.69 81 2.73 109 2.84 105 2.93 136 3.01 119 3.01 140 3.07 256 3.14 110 3.23 30 3.37 26 3.41 12 3.66 4 3.99 243 3.99 238 4.47 241 0.287 0.313 0.058- 69 2.69 78 2.80 120 3.02 257 3.07 79 3.27 248 3.53 6 3.87 230 4.02 232 4.21 242 0.287 0.687 0.058- 68 2.69 77 2.80 121 3.02 258 3.07 79 3.27 247 3.53 5 3.87 230 4.02 231 4.21 243 0.170 0.801 0.349- 109 2.68 133 2.80 110 2.86 122 2.96 90 3.03 106 3.07 259 3.15 82 3.18 31 3.58 27 3.64 12 3.72 240 3.99 236 4.20 244 0.170 0.199 0.349- 108 2.68 132 2.80 111 2.86 123 2.96 91 3.03 107 3.07 260 3.15 83 3.18 32 3.58 28 3.64 11 3.72 239 3.99 236 4.20 245 0.128 0.500 0.097- 230 3.33 229 3.37 246 0.777 0.500 0.144- 230 3.11 229 3.48 247 0.283 0.880 0.107- 231 3.07 237 3.17 233 3.35 242 3.53 248 0.283 0.120 0.107- 232 3.07 237 3.17 233 3.35 241 3.53 249 0.019 0.000 0.392- 234 3.18 236 3.24 250 0.674 0.000 0.056- 237 3.14 251 0.587 0.500 0.346- 238 3.26 252 0.664 0.000 0.433- 236 3.12 234 3.17 253 0.041 0.000 0.027- 237 3.03 233 3.14 254 0.933 0.500 0.301- 238 3.29 255 0.161 0.388 0.408- 238 3.11 239 3.14 235 3.27 256 0.161 0.612 0.408- 238 3.11 240 3.14 235 3.27 257 0.584 0.368 0.037- 241 3.07 229 3.20 258 0.584 0.632 0.037- 242 3.07 229 3.20 259 0.458 0.888 0.331- 243 3.15 234 3.25 236 3.41 260 0.458 0.112 0.331- 244 3.15 234 3.25 236 3.41 LATTYP: Found a simple orthorhombic cell. ALAT = 9.6018300000 B/A-ratio = 1.6721395817 C/A-ratio = 3.5930650720 Lattice vectors: A1 = ( 9.6018300000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 16.0556000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 34.5000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1h. Subroutine INISYM returns: Found 2 space group operations (whereof 2 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 5318.6284 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 34.500000000 0.000000000 0.000000000 0.028985507 length of vectors 9.601830000 16.055600000 34.500000000 0.104146814 0.062283565 0.028985507 position of ions in fractional coordinates (direct lattice) 0.739189980 0.500000000 0.525330170 0.238463260 0.000000000 0.519870190 0.509777620 0.239613410 0.522825860 0.509777620 0.760386590 0.522825860 0.921288920 0.757044580 0.091804080 0.921288920 0.242955420 0.091804080 0.123901350 0.754266590 0.231712810 0.123901350 0.245733410 0.231712810 0.880158010 0.000000000 0.233430440 0.381004500 0.500000000 0.229463440 0.810014650 0.254883310 0.378940390 0.810014650 0.745116690 0.378940390 0.017104110 0.257252790 0.519301500 0.017104110 0.742747210 0.519301500 0.618724740 0.745732430 0.233299280 0.618724740 0.254267570 0.233299280 0.756390670 0.325623960 0.573987230 0.756390670 0.674376040 0.573987230 0.247546580 0.170325020 0.572784820 0.247546580 0.829674980 0.572784820 0.879601270 0.832082030 0.176370580 0.879601270 0.167917970 0.176370580 0.385786160 0.670761970 0.171290080 0.385786160 0.329238030 0.171290080 0.761372490 0.331707770 0.464765550 0.761372490 0.668292230 0.464765550 0.869453850 0.827766560 0.285913930 0.869453850 0.172233440 0.285913930 0.266384440 0.170990290 0.461230010 0.266384440 0.829009710 0.461230010 0.363334160 0.670304790 0.284000660 0.363334160 0.329695210 0.284000660 0.179063910 0.246547520 0.555260560 0.179063910 0.753452480 0.555260560 0.677207740 0.251649530 0.558149710 0.677207740 0.748350470 0.558149710 0.897570710 0.324134780 0.555798930 0.897570710 0.675865220 0.555798930 0.681160940 0.403255080 0.559733320 0.681160940 0.596744920 0.559733320 0.173554310 0.095161660 0.554679480 0.173554310 0.904838340 0.554679480 0.395062580 0.170411130 0.559489680 0.395062580 0.829588870 0.559489680 0.763851650 0.323991180 0.615807340 0.763851650 0.676008820 0.615807340 0.235034590 0.168553460 0.614425190 0.235034590 0.831446540 0.614425190 0.433917160 0.000000000 0.543495880 0.416561660 0.351273400 0.540719500 0.416561660 0.648726600 0.540719500 0.917458490 0.145003390 0.537022930 0.917458490 0.854996610 0.537022930 0.474158310 0.737197450 0.188625640 0.474158310 0.262802550 0.188625640 0.969714540 0.762029350 0.188066340 0.969714540 0.237970650 0.188066340 0.736400170 0.821443880 0.190133110 0.736400170 0.178556120 0.190133110 0.941405510 0.913045220 0.188913540 0.941405510 0.086954780 0.188913540 0.429064450 0.587963280 0.186380720 0.429064450 0.412036720 0.186380720 0.236096850 0.689167800 0.180278650 0.236096850 0.310832200 0.180278650 0.875244570 0.836612200 0.132341750 0.875244570 0.163387800 0.132341750 0.406309580 0.670682260 0.128434390 0.406309580 0.329317740 0.128434390 0.178157410 0.500000000 0.202533800 0.807411610 0.652827580 0.093825400 0.807411610 0.347172420 0.093825400 0.210852620 0.862858160 0.207122060 0.210852620 0.137141840 0.207122060 0.735538210 0.643759990 0.212225000 0.735538210 0.356240010 0.212225000 0.079508810 0.687563800 0.115312330 0.079508810 0.312436200 0.115312330 0.287899520 0.500000000 0.020207540 0.363176600 0.233408280 0.477869730 0.363176600 0.766591720 0.477869730 0.284750480 0.741305250 0.266924450 0.284750480 0.258694750 0.266924450 0.857207640 0.264238930 0.475870570 0.857207640 0.735761070 0.475870570 0.784061060 0.758507330 0.270031780 0.784061060 0.241492670 0.270031780 0.618217530 0.315533330 0.477513440 0.618217530 0.684466670 0.477513440 0.015558010 0.817743260 0.272520630 0.015558010 0.182256740 0.272520630 0.812564660 0.414294910 0.479243980 0.812564660 0.585705090 0.479243980 0.813026750 0.909348900 0.270288960 0.813026750 0.090651100 0.270288960 0.299041590 0.086423130 0.476071550 0.299041590 0.913576870 0.476071550 0.306764440 0.590669180 0.265675730 0.306764440 0.409330820 0.265675730 0.119039390 0.195131860 0.470578870 0.119039390 0.804868140 0.470578870 0.512949020 0.679060620 0.273186030 0.512949020 0.320939380 0.273186030 0.761417340 0.338823430 0.420634440 0.761417340 0.661176570 0.420634440 0.862633490 0.831021540 0.328372040 0.862633490 0.168978460 0.328372040 0.284109360 0.169820850 0.418177140 0.284109360 0.830179150 0.418177140 0.344952310 0.665675770 0.325802950 0.344952310 0.334324230 0.325802950 0.041656840 0.000000000 0.492282880 0.570942730 0.500000000 0.255806230 0.682838760 0.000000000 0.208875770 0.079501570 0.000000000 0.250124670 0.547432200 0.500000000 0.500072090 0.939489130 0.500000000 0.547336160 0.657663380 0.171059510 0.393389280 0.657663380 0.828940490 0.393389280 0.058960310 0.183653460 0.056663730 0.058960310 0.816346540 0.056663730 0.956142100 0.668214430 0.351620090 0.956142100 0.331785570 0.351620090 0.086014890 0.374994090 0.498596490 0.086014890 0.625005910 0.498596490 0.545044670 0.862025020 0.249177960 0.545044670 0.137974980 0.249177960 0.622024750 0.135527650 0.501423890 0.622024750 0.864472350 0.501423890 0.047097500 0.636781250 0.244689060 0.047097500 0.363218750 0.244689060 0.962541750 0.188914780 0.405561730 0.962541750 0.811085220 0.405561730 0.756698750 0.197409870 0.056893450 0.756698750 0.802590130 0.056893450 0.659462990 0.687014470 0.345227820 0.659462990 0.312985530 0.345227820 0.558927170 0.000000000 0.137320530 0.174171380 0.000000000 0.318013230 0.446343850 0.500000000 0.426242760 0.441222330 0.000000000 0.571555670 0.527875600 0.000000000 0.533274750 0.333606010 0.334561910 0.555561470 0.333606010 0.665438090 0.555561470 0.487975450 0.376835470 0.557590910 0.487975450 0.623164530 0.557590910 0.852344160 0.161955610 0.557479070 0.852344160 0.838044390 0.557479070 0.000869190 0.116861560 0.548979000 0.000869190 0.883138440 0.548979000 0.161106540 0.500000000 0.174743640 0.087431370 0.500000000 0.215174800 0.719262250 0.646897510 0.077978480 0.719262250 0.353102490 0.077978480 0.806202520 0.608417000 0.114137660 0.806202520 0.391583000 0.114137660 0.267473810 0.848965940 0.184523220 0.267473810 0.151034060 0.184523220 0.127281940 0.891931270 0.197460470 0.127281940 0.108068730 0.197460470 0.836239490 0.652666370 0.212564130 0.836239490 0.347333630 0.212564130 0.715763330 0.602846050 0.192039040 0.715763330 0.397153950 0.192039040 0.076400770 0.626129910 0.113153340 0.076400770 0.373870090 0.113153340 0.131263580 0.697818840 0.140292640 0.131263580 0.302181160 0.140292640 0.255316460 0.500000000 0.047318450 0.389666140 0.500000000 0.020663790 0.027782020 0.000000000 0.464342170 0.573665250 0.500000000 0.284692460 0.950509880 0.000000000 0.504486060 0.668033310 0.500000000 0.247979690 0.648699380 0.000000000 0.181960810 0.111753440 0.000000000 0.278586910 0.517658970 0.500000000 0.472847260 0.943937400 0.500000000 0.575477500 0.598978910 0.000000000 0.224775470 0.165552900 0.000000000 0.235476780 0.463460150 0.500000000 0.515751170 0.034645970 0.500000000 0.537767530 0.586504190 0.154993380 0.373744550 0.586504190 0.845006620 0.373744550 0.137732130 0.161575300 0.073383780 0.137732130 0.838424700 0.073383780 0.028023570 0.646563240 0.370759770 0.028023570 0.353436760 0.370759770 0.667969910 0.122243340 0.410754230 0.667969910 0.877756660 0.410754230 0.032907600 0.133380530 0.041215370 0.032907600 0.866619470 0.041215370 0.927776310 0.620199070 0.335814890 0.927776310 0.379800930 0.335814890 0.131160160 0.370940040 0.473167290 0.131160160 0.629059960 0.473167290 0.492665260 0.863438260 0.274369670 0.492665260 0.136561740 0.274369670 0.993499060 0.399651600 0.493324040 0.993499060 0.600348400 0.493324040 0.634362640 0.888750560 0.256380950 0.634362640 0.111249440 0.256380950 0.722669430 0.145276840 0.502018660 0.722669430 0.854723160 0.502018660 0.984050960 0.619092590 0.265692950 0.984050960 0.380907410 0.265692950 0.603064290 0.100022220 0.479039820 0.603064290 0.899977780 0.479039820 0.136770800 0.608540390 0.251520970 0.136770800 0.391459610 0.251520970 0.967460860 0.127821110 0.402732680 0.967460860 0.872178890 0.402732680 0.741754590 0.138471140 0.049468620 0.741754590 0.861528860 0.049468620 0.645578100 0.626001650 0.346935040 0.645578100 0.373998350 0.346935040 0.010018090 0.200327680 0.431015370 0.010018090 0.799672320 0.431015370 0.700694890 0.233983270 0.040082950 0.700694890 0.766016730 0.040082950 0.623517960 0.701925680 0.319597280 0.623517960 0.298074320 0.319597280 0.595284010 0.000000000 0.110075160 0.125616710 0.000000000 0.343716640 0.485102740 0.500000000 0.399795200 0.457336790 0.000000000 0.134987960 0.275450800 0.000000000 0.321753140 0.344558150 0.500000000 0.423989250 0.832613440 0.500000000 0.044488010 0.466943230 0.500000000 0.117552900 0.576852760 0.818860520 0.126266030 0.576852760 0.181139480 0.126266030 0.999798550 0.000000000 0.117813190 0.736727330 0.000000000 0.343730880 0.877534110 0.500000000 0.413061770 0.350751210 0.000000000 0.409809690 0.355049250 0.000000000 0.036300610 0.247775560 0.500000000 0.338579660 0.461186050 0.311199940 0.412864940 0.461186050 0.688800060 0.412864940 0.287145710 0.313386290 0.058332420 0.287145710 0.686613710 0.058332420 0.170293530 0.800931460 0.348696840 0.170293530 0.199068540 0.348696840 0.127865590 0.500000000 0.097488440 0.776509110 0.500000000 0.144098700 0.282932100 0.880416730 0.106720160 0.282932100 0.119583270 0.106720160 0.018981700 0.000000000 0.392108400 0.673973230 0.000000000 0.056298220 0.586516240 0.500000000 0.345593990 0.664285930 0.000000000 0.433401690 0.041256250 0.000000000 0.027458370 0.933486590 0.500000000 0.300507220 0.161288780 0.387893710 0.407873560 0.161288780 0.612106290 0.407873560 0.583803190 0.368264170 0.037446990 0.583803190 0.631735830 0.037446990 0.458198020 0.887657020 0.331294080 0.458198020 0.112342980 0.331294080 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 218 218 219 219 220 220 221 221 222 222 223 223 224 224 225 225 226 226 227 227 228 228 229 229 230 230 231 231 232 232 233 233 234 234 235 235 236 236 237 237 238 238 239 239 240 240 241 241 242 242 243 243 244 244 245 245 246 246 247 247 248 248 249 249 250 250 251 251 252 252 253 253 254 254 255 255 256 256 257 257 258 258 259 259 260 260 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.052073407 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.028985507 0.000000000 0.000000000 1.000000000 Length of vectors 0.052073407 0.062283565 0.028985507 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 2 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.052073 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 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 = 6469 max aug-charges IRDMAX= 31071 dimension x,y,z NGX = 84 NGY = 140 NGZ = 300 dimension x,y,z NGXF= 168 NGYF= 280 NGZF= 600 support grid NGXF= 168 NGYF= 280 NGZF= 600 ions per type = 16 16 108 88 16 16 NGX,Y,Z is equivalent to a cutoff of 14.54, 14.50, 14.46 a.u. NGXF,Y,Z is equivalent to a cutoff of 29.09, 28.99, 28.91 a.u. SYSTEM = kainite_100_twolayer_S_0.02_D2_700_accur POSCAR = kainite_100_twolayer_S_0.02_D2_700_accur Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 700.0 eV 51.45 Ry 7.17 a.u. 20.71 34.64 74.43*2*pi/ulx,y,z ENINI = 700.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00025 -0.00025 -0.00025 -0.00025 ROPT = -0.00025 -0.00025 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 800 number of steps for IOM NBLOCK = 1; KBLOCK = 800 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.211E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 24.30 32.07 16.00 1.00 39.10 35.45 Ionic Valenz ZVAL = 2.00 6.00 6.00 1.00 9.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.36 1.02 0.73 0.32 2.03 0.99 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. = 20.46 138.05 Fermi-wavevector in a.u.,A,eV,Ry = 0.973975 1.840545 12.906847 0.948626 Thomas-Fermi vector in A = 2.104397 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 : 5318.63 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 34.500000000 0.000000000 0.000000000 0.028985507 length of vectors 9.601830000 16.055600000 34.500000000 0.104146814 0.062283565 0.028985507 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.05207341 0.00000000 0.00000000 0.500 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.50000000 0.00000000 0.00000000 0.500 position of ions in fractional coordinates (direct lattice) 0.73918998 0.50000000 0.52533017 0.23846326 0.00000000 0.51987019 0.50977762 0.23961341 0.52282586 0.50977762 0.76038659 0.52282586 0.92128892 0.75704458 0.09180408 0.92128892 0.24295542 0.09180408 0.12390135 0.75426659 0.23171281 0.12390135 0.24573341 0.23171281 0.88015801 0.00000000 0.23343044 0.38100450 0.50000000 0.22946344 0.81001465 0.25488331 0.37894039 0.81001465 0.74511669 0.37894039 0.01710411 0.25725279 0.51930150 0.01710411 0.74274721 0.51930150 0.61872474 0.74573243 0.23329928 0.61872474 0.25426757 0.23329928 0.75639067 0.32562396 0.57398723 0.75639067 0.67437604 0.57398723 0.24754658 0.17032502 0.57278482 0.24754658 0.82967498 0.57278482 0.87960127 0.83208203 0.17637058 0.87960127 0.16791797 0.17637058 0.38578616 0.67076197 0.17129008 0.38578616 0.32923803 0.17129008 0.76137249 0.33170777 0.46476555 0.76137249 0.66829223 0.46476555 0.86945385 0.82776656 0.28591393 0.86945385 0.17223344 0.28591393 0.26638444 0.17099029 0.46123001 0.26638444 0.82900971 0.46123001 0.36333416 0.67030479 0.28400066 0.36333416 0.32969521 0.28400066 0.17906391 0.24654752 0.55526056 0.17906391 0.75345248 0.55526056 0.67720774 0.25164953 0.55814971 0.67720774 0.74835047 0.55814971 0.89757071 0.32413478 0.55579893 0.89757071 0.67586522 0.55579893 0.68116094 0.40325508 0.55973332 0.68116094 0.59674492 0.55973332 0.17355431 0.09516166 0.55467948 0.17355431 0.90483834 0.55467948 0.39506258 0.17041113 0.55948968 0.39506258 0.82958887 0.55948968 0.76385165 0.32399118 0.61580734 0.76385165 0.67600882 0.61580734 0.23503459 0.16855346 0.61442519 0.23503459 0.83144654 0.61442519 0.43391716 0.00000000 0.54349588 0.41656166 0.35127340 0.54071950 0.41656166 0.64872660 0.54071950 0.91745849 0.14500339 0.53702293 0.91745849 0.85499661 0.53702293 0.47415831 0.73719745 0.18862564 0.47415831 0.26280255 0.18862564 0.96971454 0.76202935 0.18806634 0.96971454 0.23797065 0.18806634 0.73640017 0.82144388 0.19013311 0.73640017 0.17855612 0.19013311 0.94140551 0.91304522 0.18891354 0.94140551 0.08695478 0.18891354 0.42906445 0.58796328 0.18638072 0.42906445 0.41203672 0.18638072 0.23609685 0.68916780 0.18027865 0.23609685 0.31083220 0.18027865 0.87524457 0.83661220 0.13234175 0.87524457 0.16338780 0.13234175 0.40630958 0.67068226 0.12843439 0.40630958 0.32931774 0.12843439 0.17815741 0.50000000 0.20253380 0.80741161 0.65282758 0.09382540 0.80741161 0.34717242 0.09382540 0.21085262 0.86285816 0.20712206 0.21085262 0.13714184 0.20712206 0.73553821 0.64375999 0.21222500 0.73553821 0.35624001 0.21222500 0.07950881 0.68756380 0.11531233 0.07950881 0.31243620 0.11531233 0.28789952 0.50000000 0.02020754 0.36317660 0.23340828 0.47786973 0.36317660 0.76659172 0.47786973 0.28475048 0.74130525 0.26692445 0.28475048 0.25869475 0.26692445 0.85720764 0.26423893 0.47587057 0.85720764 0.73576107 0.47587057 0.78406106 0.75850733 0.27003178 0.78406106 0.24149267 0.27003178 0.61821753 0.31553333 0.47751344 0.61821753 0.68446667 0.47751344 0.01555801 0.81774326 0.27252063 0.01555801 0.18225674 0.27252063 0.81256466 0.41429491 0.47924398 0.81256466 0.58570509 0.47924398 0.81302675 0.90934890 0.27028896 0.81302675 0.09065110 0.27028896 0.29904159 0.08642313 0.47607155 0.29904159 0.91357687 0.47607155 0.30676444 0.59066918 0.26567573 0.30676444 0.40933082 0.26567573 0.11903939 0.19513186 0.47057887 0.11903939 0.80486814 0.47057887 0.51294902 0.67906062 0.27318603 0.51294902 0.32093938 0.27318603 0.76141734 0.33882343 0.42063444 0.76141734 0.66117657 0.42063444 0.86263349 0.83102154 0.32837204 0.86263349 0.16897846 0.32837204 0.28410936 0.16982085 0.41817714 0.28410936 0.83017915 0.41817714 0.34495231 0.66567577 0.32580295 0.34495231 0.33432423 0.32580295 0.04165684 0.00000000 0.49228288 0.57094273 0.50000000 0.25580623 0.68283876 0.00000000 0.20887577 0.07950157 0.00000000 0.25012467 0.54743220 0.50000000 0.50007209 0.93948913 0.50000000 0.54733616 0.65766338 0.17105951 0.39338928 0.65766338 0.82894049 0.39338928 0.05896031 0.18365346 0.05666373 0.05896031 0.81634654 0.05666373 0.95614210 0.66821443 0.35162009 0.95614210 0.33178557 0.35162009 0.08601489 0.37499409 0.49859649 0.08601489 0.62500591 0.49859649 0.54504467 0.86202502 0.24917796 0.54504467 0.13797498 0.24917796 0.62202475 0.13552765 0.50142389 0.62202475 0.86447235 0.50142389 0.04709750 0.63678125 0.24468906 0.04709750 0.36321875 0.24468906 0.96254175 0.18891478 0.40556173 0.96254175 0.81108522 0.40556173 0.75669875 0.19740987 0.05689345 0.75669875 0.80259013 0.05689345 0.65946299 0.68701447 0.34522782 0.65946299 0.31298553 0.34522782 0.55892717 0.00000000 0.13732053 0.17417138 0.00000000 0.31801323 0.44634385 0.50000000 0.42624276 0.44122233 0.00000000 0.57155567 0.52787560 0.00000000 0.53327475 0.33360601 0.33456191 0.55556147 0.33360601 0.66543809 0.55556147 0.48797545 0.37683547 0.55759091 0.48797545 0.62316453 0.55759091 0.85234416 0.16195561 0.55747907 0.85234416 0.83804439 0.55747907 0.00086919 0.11686156 0.54897900 0.00086919 0.88313844 0.54897900 0.16110654 0.50000000 0.17474364 0.08743137 0.50000000 0.21517480 0.71926225 0.64689751 0.07797848 0.71926225 0.35310249 0.07797848 0.80620252 0.60841700 0.11413766 0.80620252 0.39158300 0.11413766 0.26747381 0.84896594 0.18452322 0.26747381 0.15103406 0.18452322 0.12728194 0.89193127 0.19746047 0.12728194 0.10806873 0.19746047 0.83623949 0.65266637 0.21256413 0.83623949 0.34733363 0.21256413 0.71576333 0.60284605 0.19203904 0.71576333 0.39715395 0.19203904 0.07640077 0.62612991 0.11315334 0.07640077 0.37387009 0.11315334 0.13126358 0.69781884 0.14029264 0.13126358 0.30218116 0.14029264 0.25531646 0.50000000 0.04731845 0.38966614 0.50000000 0.02066379 0.02778202 0.00000000 0.46434217 0.57366525 0.50000000 0.28469246 0.95050988 0.00000000 0.50448606 0.66803331 0.50000000 0.24797969 0.64869938 0.00000000 0.18196081 0.11175344 0.00000000 0.27858691 0.51765897 0.50000000 0.47284726 0.94393740 0.50000000 0.57547750 0.59897891 0.00000000 0.22477547 0.16555290 0.00000000 0.23547678 0.46346015 0.50000000 0.51575117 0.03464597 0.50000000 0.53776753 0.58650419 0.15499338 0.37374455 0.58650419 0.84500662 0.37374455 0.13773213 0.16157530 0.07338378 0.13773213 0.83842470 0.07338378 0.02802357 0.64656324 0.37075977 0.02802357 0.35343676 0.37075977 0.66796991 0.12224334 0.41075423 0.66796991 0.87775666 0.41075423 0.03290760 0.13338053 0.04121537 0.03290760 0.86661947 0.04121537 0.92777631 0.62019907 0.33581489 0.92777631 0.37980093 0.33581489 0.13116016 0.37094004 0.47316729 0.13116016 0.62905996 0.47316729 0.49266526 0.86343826 0.27436967 0.49266526 0.13656174 0.27436967 0.99349906 0.39965160 0.49332404 0.99349906 0.60034840 0.49332404 0.63436264 0.88875056 0.25638095 0.63436264 0.11124944 0.25638095 0.72266943 0.14527684 0.50201866 0.72266943 0.85472316 0.50201866 0.98405096 0.61909259 0.26569295 0.98405096 0.38090741 0.26569295 0.60306429 0.10002222 0.47903982 0.60306429 0.89997778 0.47903982 0.13677080 0.60854039 0.25152097 0.13677080 0.39145961 0.25152097 0.96746086 0.12782111 0.40273268 0.96746086 0.87217889 0.40273268 0.74175459 0.13847114 0.04946862 0.74175459 0.86152886 0.04946862 0.64557810 0.62600165 0.34693504 0.64557810 0.37399835 0.34693504 0.01001809 0.20032768 0.43101537 0.01001809 0.79967232 0.43101537 0.70069489 0.23398327 0.04008295 0.70069489 0.76601673 0.04008295 0.62351796 0.70192568 0.31959728 0.62351796 0.29807432 0.31959728 0.59528401 0.00000000 0.11007516 0.12561671 0.00000000 0.34371664 0.48510274 0.50000000 0.39979520 0.45733679 0.00000000 0.13498796 0.27545080 0.00000000 0.32175314 0.34455815 0.50000000 0.42398925 0.83261344 0.50000000 0.04448801 0.46694323 0.50000000 0.11755290 0.57685276 0.81886052 0.12626603 0.57685276 0.18113948 0.12626603 0.99979855 0.00000000 0.11781319 0.73672733 0.00000000 0.34373088 0.87753411 0.50000000 0.41306177 0.35075121 0.00000000 0.40980969 0.35504925 0.00000000 0.03630061 0.24777556 0.50000000 0.33857966 0.46118605 0.31119994 0.41286494 0.46118605 0.68880006 0.41286494 0.28714571 0.31338629 0.05833242 0.28714571 0.68661371 0.05833242 0.17029353 0.80093146 0.34869684 0.17029353 0.19906854 0.34869684 0.12786559 0.50000000 0.09748844 0.77650911 0.50000000 0.14409870 0.28293210 0.88041673 0.10672016 0.28293210 0.11958327 0.10672016 0.01898170 0.00000000 0.39210840 0.67397323 0.00000000 0.05629822 0.58651624 0.50000000 0.34559399 0.66428593 0.00000000 0.43340169 0.04125625 0.00000000 0.02745837 0.93348659 0.50000000 0.30050722 0.16128878 0.38789371 0.40787356 0.16128878 0.61210629 0.40787356 0.58380319 0.36826417 0.03744699 0.58380319 0.63173583 0.03744699 0.45819802 0.88765702 0.33129408 0.45819802 0.11234298 0.33129408 position of ions in cartesian coordinates (Angst): 7.09757653 8.02780000 18.12389086 2.28968368 0.00000000 17.93552155 4.89479805 3.84713707 18.03749217 4.89479805 12.20846293 18.03749217 8.84605959 12.15480496 3.16724076 8.84605959 3.90079504 3.16724076 1.18967970 12.11020266 7.99409194 1.18967970 3.94539734 7.99409194 8.45112759 0.00000000 8.05335018 3.65834044 8.02780000 7.91648868 7.77762297 4.09230447 13.07344345 7.77762297 11.96329553 13.07344345 0.16423076 4.13034790 17.91590175 0.16423076 11.92525210 17.91590175 5.94088977 11.97318160 8.04882516 5.94088977 4.08241840 8.04882516 7.26273463 5.22808805 19.80255944 7.26273463 10.82751195 19.80255944 2.37690018 2.73467039 19.76107629 2.37690018 13.32092961 19.76107629 8.44578186 13.35957624 6.08478501 8.44578186 2.69602376 6.08478501 3.70425312 10.76948589 5.90950776 3.70425312 5.28611411 5.90950776 7.31056922 5.32576727 16.03441148 7.31056922 10.72983273 16.03441148 8.34834806 13.29028878 9.86403058 8.34834806 2.76531122 9.86403058 2.55777811 2.74535170 15.91243535 2.55777811 13.31024830 15.91243535 3.48867284 10.76214559 9.79802277 3.48867284 5.29345441 9.79802277 1.71934122 3.95846836 19.15648932 1.71934122 12.09713164 19.15648932 6.50243359 4.04038419 19.25616500 6.50243359 12.01521581 19.25616500 8.61832137 5.20417837 19.17506309 8.61832137 10.85142163 19.17506309 6.54039155 6.47450226 19.31079954 6.54039155 9.58109774 19.31079954 1.66643898 1.52787755 19.13644206 1.66643898 14.52772245 19.13644206 3.79332373 2.73605294 19.30239396 3.79332373 13.31954706 19.30239396 7.33437369 5.20187279 21.24535323 7.33437369 10.85372721 21.24535323 2.25676218 2.70622693 21.19766905 2.25676218 13.34937307 21.19766905 4.16639880 0.00000000 18.75060786 3.99975424 5.63990520 18.65482275 3.99975424 10.41569480 18.65482275 8.80928045 2.32811643 18.52729108 8.80928045 13.72748357 18.52729108 4.55278749 11.83614738 6.50758458 4.55278749 4.21945262 6.50758458 9.31103416 12.23483843 6.48828873 9.31103416 3.82076157 6.48828873 7.07078924 13.18877436 6.55959229 7.07078924 2.86682564 6.55959229 9.03921567 14.65948883 6.51751713 9.03921567 1.39611117 6.51751713 4.11980391 9.44010324 6.43013484 4.11980391 6.61549676 6.43013484 2.26696182 11.06500253 6.21961342 2.26696182 4.99059747 6.21961342 8.40394957 13.43231084 4.56579038 8.40394957 2.62328916 4.56579038 3.90131551 10.76820609 4.43098646 3.90131551 5.28739391 4.43098646 1.71063716 8.02780000 6.98741610 7.75262902 10.48153849 3.23697630 7.75262902 5.57406151 3.23697630 2.02457101 13.85370547 7.14571107 2.02457101 2.20189453 7.14571107 7.06251285 10.33595290 7.32176250 7.06251285 5.71964710 7.32176250 0.76343008 11.03924935 3.97827539 0.76343008 5.01635065 3.97827539 2.76436225 8.02780000 0.69716013 3.48715997 3.74750998 16.48650569 3.48715997 12.30809002 16.48650569 2.73412570 11.90210057 9.20889352 2.73412570 4.15349943 9.20889352 8.23076203 4.24251456 16.41753466 8.23076203 11.81308544 16.41753466 7.52842101 12.17829029 9.31609641 7.52842101 3.87730971 9.31609641 5.93601963 5.06607693 16.47421368 5.93601963 10.98952307 16.47421368 0.14938537 13.12935869 9.40196174 0.14938537 2.92624131 9.40196174 7.80210773 6.65175336 16.53391731 7.80210773 9.40384664 16.53391731 7.80654464 14.60014220 9.32496912 7.80654464 1.45545780 9.32496912 2.87134651 1.38757521 16.42446848 2.87134651 14.66802479 16.42446848 2.94550000 9.48354809 9.16581268 2.94550000 6.57205191 9.16581268 1.14299599 3.13295909 16.23497101 1.14299599 12.92264091 16.23497101 4.92524929 10.90272569 9.42491803 4.92524929 5.15287431 9.42491803 7.31099986 5.44001346 14.51188818 7.31099986 10.61558654 14.51188818 8.28286012 13.34254944 11.32883538 8.28286012 2.71305056 11.32883538 2.72796978 2.72657564 14.42711133 2.72796978 13.32902436 14.42711133 3.31217344 10.68782389 11.24020178 3.31217344 5.36777611 11.24020178 0.39998190 0.00000000 16.98375936 5.48209503 8.02780000 8.82531493 6.55650169 0.00000000 7.20621406 0.76336056 0.00000000 8.62930111 5.25635092 8.02780000 17.25248711 9.02081491 8.02780000 18.88309752 6.31477197 2.74646307 13.57193016 6.31477197 13.30913693 13.57193016 0.56612687 2.94866649 1.95489868 0.56612687 13.10693351 1.95489868 9.18071390 10.72858360 12.13089310 9.18071390 5.32701640 12.13089310 0.82590035 6.02075511 17.20157890 0.82590035 10.03484489 17.20157890 5.23342626 13.84032891 8.59663962 5.23342626 2.21527109 8.59663962 5.97257591 2.17597774 17.29912420 5.97257591 13.87962226 17.29912420 0.45222219 10.22390504 8.44177257 0.45222219 5.83169496 8.44177257 9.24216225 3.03314014 13.99187969 9.24216225 13.02245986 13.99187969 7.26569276 3.16953391 1.96282402 7.26569276 12.88606609 1.96282402 6.33205152 11.03042952 11.91035979 6.33205152 5.02517048 11.91035979 5.36672367 0.00000000 4.73755828 1.67236398 0.00000000 10.97145643 4.28571777 8.02780000 14.70537522 4.23654180 0.00000000 19.71867062 5.06857177 0.00000000 18.39797887 3.20322819 5.37159220 19.16687072 3.20322819 10.68400780 19.16687072 4.68545732 6.05031957 19.23688640 4.68545732 10.00528043 19.23688640 8.18406373 2.60029449 19.23302791 8.18406373 13.45530551 19.23302791 0.00834581 1.87628246 18.93977550 0.00834581 14.17931754 18.93977550 1.54691761 8.02780000 6.02865558 0.83950115 8.02780000 7.42353060 6.90623385 10.38632766 2.69025756 6.90623385 5.66927234 2.69025756 7.74101954 9.76849999 3.93774927 7.74101954 6.28710001 3.93774927 2.56823805 13.63065755 6.36605109 2.56823805 2.42494245 6.36605109 1.22213955 14.32049170 6.81238622 1.22213955 1.73510830 6.81238622 8.02942942 10.47895017 7.33346248 8.02942942 5.57664983 7.33346248 6.87263781 9.67905504 6.62534688 6.87263781 6.37654496 6.62534688 0.73358721 10.05289138 3.90379023 0.73358721 6.00270862 3.90379023 1.26037058 11.20390017 4.84009608 1.26037058 4.85169983 4.84009608 2.45150525 8.02780000 1.63248652 3.74150803 8.02780000 0.71290076 0.26675823 0.00000000 16.01980487 5.50823621 8.02780000 9.82188987 9.12663428 0.00000000 17.40476907 6.41434228 8.02780000 8.55529931 6.22870117 0.00000000 6.27764794 1.07303753 0.00000000 9.61124840 4.97047343 8.02780000 16.31323047 9.06352645 8.02780000 19.85397375 5.75129367 0.00000000 7.75475371 1.58961080 0.00000000 8.12394891 4.45006557 8.02780000 17.79341537 0.33266471 8.02780000 18.55297978 5.63151353 2.48851171 12.89418697 5.63151353 13.56708829 12.89418697 1.32248050 2.59418839 2.53174041 1.32248050 13.46141161 2.53174041 0.26907756 10.38096076 12.79121206 0.26907756 5.67463924 12.79121206 6.41373352 1.96269017 14.17102094 6.41373352 14.09290983 14.17102094 0.31597318 2.14150444 1.42193027 0.31597318 13.91409556 1.42193027 8.90835041 9.95766819 11.58561371 8.90835041 6.09793181 11.58561371 1.25937756 5.95566491 16.32427150 1.25937756 10.09993509 16.32427150 4.73048807 13.86301933 9.46575361 4.73048807 2.19258067 9.46575361 9.53940908 6.41664623 17.01967938 9.53940908 9.63895377 17.01967938 6.09104223 14.26942349 8.84514278 6.09104223 1.78617651 8.84514278 6.93894901 2.33250683 17.31964377 6.93894901 13.72309317 17.31964377 9.44869003 9.93990299 9.16640678 9.44869003 6.11569701 9.16640678 5.79052079 1.60591676 16.52687379 5.79052079 14.44968324 16.52687379 1.31324997 9.77048109 8.67747347 1.31324997 6.28511891 8.67747347 9.28939471 2.05224461 13.89427746 9.28939471 14.00335539 13.89427746 7.12220147 2.22323724 1.70666739 7.12220147 13.83236276 1.70666739 6.19873117 10.05083209 11.96925888 6.19873117 6.00476791 11.96925888 0.09619200 3.21638110 14.87003026 0.09619200 12.83921890 14.87003026 6.72795322 3.75674179 1.38286177 6.72795322 12.29885821 1.38286177 5.98691345 11.26983795 11.02610616 5.98691345 4.78576205 11.02610616 5.71581587 0.00000000 3.79759302 1.20615029 0.00000000 11.85822408 4.65787404 8.02780000 13.79293440 4.39127011 0.00000000 4.65708462 2.64483175 0.00000000 11.10048333 3.30838878 8.02780000 14.62762912 7.99461271 8.02780000 1.53483635 4.48350951 8.02780000 4.05557505 5.53884214 13.14729696 4.35617803 5.53884214 2.90830304 4.35617803 9.59989571 0.00000000 4.06455505 7.07393058 0.00000000 11.85871536 8.42593334 8.02780000 14.25063106 3.36785349 0.00000000 14.13843431 3.40912254 0.00000000 1.25237104 2.37909881 8.02780000 11.68099827 4.42823005 4.99650176 14.24384043 4.42823005 11.05909824 14.24384043 2.75712429 5.03160492 2.01246849 2.75712429 11.02399508 2.01246849 1.63512953 12.85943515 12.03004098 1.63512953 3.19616485 12.03004098 1.22774366 8.02780000 3.36335118 7.45590847 8.02780000 4.97140515 2.71666593 14.13561885 3.68184552 2.71666593 1.91998115 3.68184552 0.18225906 0.00000000 13.52773980 6.47137638 0.00000000 1.94228859 5.63162923 8.02780000 11.92299265 6.37836057 0.00000000 14.95235830 0.39613550 0.00000000 0.94731376 8.96317954 8.02780000 10.36749909 1.54866745 6.22786625 14.07163782 1.54866745 9.82773375 14.07163782 5.60557898 5.91270221 1.29192115 5.60557898 10.14289779 1.29192115 4.39953949 14.25186605 11.42964576 4.39953949 1.80373395 11.42964576 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 223661 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 223614 maximum and minimum number of plane-waves per node : 223661 223614 maximum number of plane-waves: 223661 maximum index in each direction: IXMAX= 20 IYMAX= 34 IZMAX= 74 IXMIN= -21 IYMIN= -34 IZMIN= -74 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 84 NGY is ok and might be reduce to 140 NGZ is ok and might be reduce to 300 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 561400. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 93160. kBytes fftplans : 47010. kBytes grid : 230254. kBytes one-center: 2109. kBytes wavefun : 158867. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 41 NGY = 69 NGZ =149 (NGX =168 NGY =280 NGZ =600) gives a total of 421521 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 6250 Maximum index for augmentation-charges 2131 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.102 Maximum number of real-space cells 5x 3x 2 Maximum number of reciprocal cells 2x 3x 5 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1142143E+05 (-0.5878097E+05) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -394024.74032168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3559.17259577 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.05794101 eigenvalues EBANDS = -2563.35457885 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 11421.43186920 eV energy without entropy = 11421.48981021 energy(sigma->0) = 11421.46083970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.1132023E+05 (-0.1098762E+05) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -394024.74032168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3559.17259577 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13883.64041654 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.20397252 eV energy without entropy = 101.20397252 energy(sigma->0) = 101.20397252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1561978E+04 (-0.1555831E+04) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -394024.74032168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3559.17259577 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -15445.61806051 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1460.77367144 eV energy without entropy = -1460.77367144 energy(sigma->0) = -1460.77367144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.4327144E+02 (-0.4309881E+02) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -394024.74032168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3559.17259577 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -15488.88950447 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1504.04511541 eV energy without entropy = -1504.04511541 energy(sigma->0) = -1504.04511541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.2827417E+01 (-0.2825851E+01) number of electron 1120.0000008 magnetization augmentation part 85.1839344 magnetization Broyden mixing: rms(total) = 0.17853E+02 rms(broyden)= 0.17853E+02 rms(prec ) = 0.17956E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -394024.74032168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3559.17259577 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -15491.71692119 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1506.87253212 eV energy without entropy = -1506.87253212 energy(sigma->0) = -1506.87253212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1587321E+03 (-0.6991464E+02) number of electron 1120.0000007 magnetization augmentation part 70.2673345 magnetization Broyden mixing: rms(total) = 0.10481E+02 rms(broyden)= 0.10481E+02 rms(prec ) = 0.10491E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6637 1.6637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -395828.50102916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3679.70074604 PAW double counting = 82295.17653879 -81575.80544366 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13604.41373071 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1348.14039534 eV energy without entropy = -1348.14039534 energy(sigma->0) = -1348.14039534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1484620E+01 (-0.4440570E+01) number of electron 1120.0000007 magnetization augmentation part 69.8225287 magnetization Broyden mixing: rms(total) = 0.15978E+01 rms(broyden)= 0.15978E+01 rms(prec ) = 0.16138E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 1.1078 1.7155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396268.41025227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3704.73665866 PAW double counting = 120262.17508293 -119546.44091847 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13184.41886998 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1346.65577577 eV energy without entropy = -1346.65577577 energy(sigma->0) = -1346.65577577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.7159466E+00 (-0.3535391E+00) number of electron 1120.0000007 magnetization augmentation part 70.1322480 magnetization Broyden mixing: rms(total) = 0.58394E+00 rms(broyden)= 0.58394E+00 rms(prec ) = 0.60210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5443 1.0334 1.7213 1.8784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396359.72143612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3707.58733238 PAW double counting = 125370.73162158 -124656.82206604 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13093.41780436 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.93982921 eV energy without entropy = -1345.93982921 energy(sigma->0) = -1345.93982921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4691853E+00 (-0.8906810E-01) number of electron 1120.0000007 magnetization augmentation part 70.1341067 magnetization Broyden mixing: rms(total) = 0.17117E+00 rms(broyden)= 0.17117E+00 rms(prec ) = 0.19285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5157 2.2922 1.6678 0.9859 1.1168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396491.74714120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.55102200 PAW double counting = 127272.36168708 -126560.19625798 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12964.14247712 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.47064386 eV energy without entropy = -1345.47064386 energy(sigma->0) = -1345.47064386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.8976440E-01 (-0.8448311E-01) number of electron 1120.0000007 magnetization augmentation part 69.7391018 magnetization Broyden mixing: rms(total) = 0.37121E+00 rms(broyden)= 0.37117E+00 rms(prec ) = 0.39678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2300 2.2948 1.6759 0.9914 1.1122 0.0757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396560.47445228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.70712244 PAW double counting = 127991.44478339 -127279.62953419 entropy T*S EENTRO = -0.04895835 eigenvalues EBANDS = -12897.08236383 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.38087946 eV energy without entropy = -1345.33192111 energy(sigma->0) = -1345.35640029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3862066E-01 (-0.4565201E-01) number of electron 1120.0000007 magnetization augmentation part 69.9999718 magnetization Broyden mixing: rms(total) = 0.13128E+00 rms(broyden)= 0.13123E+00 rms(prec ) = 0.13788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1863 2.1138 1.9015 1.2748 1.0468 0.6248 0.1561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396560.38104255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.59664360 PAW double counting = 127983.54049654 -127271.59709391 entropy T*S EENTRO = -0.02137658 eigenvalues EBANDS = -12897.18240926 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.34225880 eV energy without entropy = -1345.32088222 energy(sigma->0) = -1345.33157051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6162977E-01 (-0.6286424E-01) number of electron 1120.0000007 magnetization augmentation part 69.7208333 magnetization Broyden mixing: rms(total) = 0.31000E+00 rms(broyden)= 0.30999E+00 rms(prec ) = 0.33850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1777 2.1449 1.9447 1.2029 1.0366 0.8952 0.8952 0.1246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396582.02390464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.80358407 PAW double counting = 127869.04739453 -127156.84386561 entropy T*S EENTRO = -0.04867254 eigenvalues EBANDS = -12876.04094775 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.40388857 eV energy without entropy = -1345.35521603 energy(sigma->0) = -1345.37955230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3811798E-01 (-0.1674521E-01) number of electron 1120.0000007 magnetization augmentation part 69.8483099 magnetization Broyden mixing: rms(total) = 0.20272E+00 rms(broyden)= 0.20271E+00 rms(prec ) = 0.21749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2120 2.2429 2.2429 1.3213 1.1499 1.1499 1.0065 0.4557 0.1267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396587.94660403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.71344756 PAW double counting = 127840.97073100 -127128.50461005 entropy T*S EENTRO = -0.04897884 eigenvalues EBANDS = -12870.25227958 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.36577059 eV energy without entropy = -1345.31679175 energy(sigma->0) = -1345.34128117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3930540E-02 (-0.6852130E-02) number of electron 1120.0000007 magnetization augmentation part 69.9503249 magnetization Broyden mixing: rms(total) = 0.56951E-01 rms(broyden)= 0.56911E-01 rms(prec ) = 0.60521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 2.4845 2.2373 1.5208 1.1103 1.1103 0.8242 0.8242 0.5086 0.1266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396606.14311540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.82023827 PAW double counting = 127798.15456215 -127085.37216878 entropy T*S EENTRO = -0.03665250 eigenvalues EBANDS = -12852.48722714 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.36184005 eV energy without entropy = -1345.32518755 energy(sigma->0) = -1345.34351380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.7924332E-02 (-0.1546195E-02) number of electron 1120.0000007 magnetization augmentation part 69.9033362 magnetization Broyden mixing: rms(total) = 0.70978E-01 rms(broyden)= 0.70975E-01 rms(prec ) = 0.79544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1648 2.5227 1.9763 1.7629 1.2159 1.0548 0.9593 0.9593 0.5353 0.5353 0.1266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396617.80141153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.93502772 PAW double counting = 127839.04741466 -127126.17159738 entropy T*S EENTRO = -0.04425379 eigenvalues EBANDS = -12841.03746741 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.36976438 eV energy without entropy = -1345.32551059 energy(sigma->0) = -1345.34763749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1973450E-02 (-0.6310096E-03) number of electron 1120.0000007 magnetization augmentation part 69.9639067 magnetization Broyden mixing: rms(total) = 0.23069E-01 rms(broyden)= 0.23060E-01 rms(prec ) = 0.25858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1594 2.5186 1.9151 1.9151 1.1814 1.1814 1.1402 1.0189 0.7768 0.4895 0.4895 0.1266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396622.07074307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.93902217 PAW double counting = 127859.04460017 -127146.13416101 entropy T*S EENTRO = -0.03391775 eigenvalues EBANDS = -12836.81906169 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.37173783 eV energy without entropy = -1345.33782008 energy(sigma->0) = -1345.35477896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.3711690E-02 (-0.4353017E-03) number of electron 1120.0000007 magnetization augmentation part 69.9466234 magnetization Broyden mixing: rms(total) = 0.20384E-01 rms(broyden)= 0.20383E-01 rms(prec ) = 0.23573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1998 2.6435 2.0568 2.0568 1.4529 1.1511 1.1511 1.0003 0.9144 0.9144 0.4648 0.4648 0.1266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396628.57511061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.98140228 PAW double counting = 127867.72684916 -127154.80422003 entropy T*S EENTRO = -0.03672218 eigenvalues EBANDS = -12830.37017150 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.37544952 eV energy without entropy = -1345.33872735 energy(sigma->0) = -1345.35708844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5569481E-02 (-0.1542360E-03) number of electron 1120.0000007 magnetization augmentation part 69.9620611 magnetization Broyden mixing: rms(total) = 0.60114E-02 rms(broyden)= 0.60078E-02 rms(prec ) = 0.85302E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2300 2.8563 2.3765 1.6672 1.6672 1.5711 1.2373 0.9465 0.9465 0.9649 0.7012 0.4644 0.4644 0.1266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396637.58987830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.00907257 PAW double counting = 127874.66048289 -127161.71144863 entropy T*S EENTRO = -0.03352991 eigenvalues EBANDS = -12821.41824098 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.38101900 eV energy without entropy = -1345.34748909 energy(sigma->0) = -1345.36425405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.3465878E-02 (-0.1193963E-03) number of electron 1120.0000007 magnetization augmentation part 69.9597892 magnetization Broyden mixing: rms(total) = 0.56558E-02 rms(broyden)= 0.56549E-02 rms(prec ) = 0.72075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2729 3.0810 2.6668 1.8243 1.8243 1.6057 1.0364 1.0364 1.1706 0.9912 0.7635 0.7635 0.4651 0.4651 0.1266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396644.04019290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.02070183 PAW double counting = 127872.54116539 -127159.57821324 entropy T*S EENTRO = -0.03402463 eigenvalues EBANDS = -12814.99644468 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.38448488 eV energy without entropy = -1345.35046025 energy(sigma->0) = -1345.36747256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2804372E-02 (-0.5739116E-04) number of electron 1120.0000007 magnetization augmentation part 69.9675282 magnetization Broyden mixing: rms(total) = 0.75061E-02 rms(broyden)= 0.75056E-02 rms(prec ) = 0.88159E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 4.3233 2.6059 2.0849 2.0849 1.4289 1.1253 1.1253 0.9739 0.9739 1.0401 0.8427 0.7872 0.4653 0.4653 0.1266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396649.32676897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.02309547 PAW double counting = 127871.04466354 -127158.08217586 entropy T*S EENTRO = -0.03238826 eigenvalues EBANDS = -12809.71623853 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.38728925 eV energy without entropy = -1345.35490099 energy(sigma->0) = -1345.37109512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1772672E-02 (-0.3680682E-04) number of electron 1120.0000007 magnetization augmentation part 69.9606062 magnetization Broyden mixing: rms(total) = 0.25102E-02 rms(broyden)= 0.25097E-02 rms(prec ) = 0.30732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 4.6848 2.7009 2.0715 2.0715 1.4231 1.4231 1.1237 1.1237 0.9563 0.9563 0.9128 0.7322 0.7322 0.1266 0.4655 0.4655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396654.04779777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.03535100 PAW double counting = 127872.97103835 -127160.01794333 entropy T*S EENTRO = -0.03378901 eigenvalues EBANDS = -12804.99844452 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.38906193 eV energy without entropy = -1345.35527292 energy(sigma->0) = -1345.37216742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5973038E-03 (-0.1101286E-04) number of electron 1120.0000007 magnetization augmentation part 69.9636812 magnetization Broyden mixing: rms(total) = 0.33006E-02 rms(broyden)= 0.33005E-02 rms(prec ) = 0.39009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 4.7599 2.6451 2.2715 2.2715 1.3997 1.3997 1.2943 1.1294 0.9394 0.9394 0.9423 0.9423 0.7863 0.7863 0.1266 0.4655 0.4655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396655.12503687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.03262694 PAW double counting = 127871.68281638 -127158.73130276 entropy T*S EENTRO = -0.03317728 eigenvalues EBANDS = -12803.91810899 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.38965923 eV energy without entropy = -1345.35648195 energy(sigma->0) = -1345.37307059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.6068387E-03 (-0.5015908E-05) number of electron 1120.0000007 magnetization augmentation part 69.9591850 magnetization Broyden mixing: rms(total) = 0.19403E-02 rms(broyden)= 0.19397E-02 rms(prec ) = 0.23353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 5.6737 2.7588 2.4805 2.4805 1.8383 1.3412 1.3412 1.1434 1.1434 0.9495 0.9495 0.9974 0.1266 0.7828 0.7828 0.7539 0.4656 0.4656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396656.05775892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.03346159 PAW double counting = 127869.73919159 -127156.78961959 entropy T*S EENTRO = -0.03415886 eigenvalues EBANDS = -12802.98390523 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.39026607 eV energy without entropy = -1345.35610721 energy(sigma->0) = -1345.37318664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.4462147E-03 (-0.3835474E-05) number of electron 1120.0000007 magnetization augmentation part 69.9614938 magnetization Broyden mixing: rms(total) = 0.95998E-03 rms(broyden)= 0.95984E-03 rms(prec ) = 0.11395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 6.3483 3.2125 2.3807 2.1119 2.1119 1.3087 1.3087 1.3458 0.1266 1.1222 0.9984 0.9984 0.9579 0.9579 0.9473 0.4656 0.4656 0.7254 0.7254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396656.83313904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.03216165 PAW double counting = 127869.37723242 -127156.42799571 entropy T*S EENTRO = -0.03368666 eigenvalues EBANDS = -12802.20780830 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.39071228 eV energy without entropy = -1345.35702563 energy(sigma->0) = -1345.37386895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2182774E-03 (-0.1113282E-05) number of electron 1120.0000007 magnetization augmentation part 69.9601633 magnetization Broyden mixing: rms(total) = 0.10877E-02 rms(broyden)= 0.10876E-02 rms(prec ) = 0.12353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5448 6.8023 3.4972 2.5168 2.1904 2.1904 1.4093 1.4093 1.4514 0.1266 1.0937 1.0937 1.0959 0.9398 0.9398 0.4656 0.4656 0.8606 0.8091 0.8091 0.7301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396657.15688034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.03260374 PAW double counting = 127870.32797367 -127157.38051370 entropy T*S EENTRO = -0.03397125 eigenvalues EBANDS = -12801.88266605 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.39093056 eV energy without entropy = -1345.35695931 energy(sigma->0) = -1345.37394494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2036067E-03 (-0.4675959E-06) number of electron 1120.0000007 magnetization augmentation part 69.9608547 magnetization Broyden mixing: rms(total) = 0.48522E-03 rms(broyden)= 0.48519E-03 rms(prec ) = 0.54818E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6041 7.4980 4.0704 2.5911 2.1925 2.1925 1.4867 1.4867 1.3825 1.3825 0.1266 1.0987 1.0987 0.9389 0.9389 0.9588 0.9239 0.9239 0.4656 0.4656 0.7318 0.7318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396657.20653346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.03180714 PAW double counting = 127870.62346980 -127157.67538751 entropy T*S EENTRO = -0.03384154 eigenvalues EBANDS = -12801.83317195 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.39113417 eV energy without entropy = -1345.35729263 energy(sigma->0) = -1345.37421340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1261933E-03 (-0.3008982E-06) number of electron 1120.0000007 magnetization augmentation part 69.9607741 magnetization Broyden mixing: rms(total) = 0.35863E-03 rms(broyden)= 0.35862E-03 rms(prec ) = 0.40483E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6423 7.9956 4.3596 2.6271 2.3190 2.3190 1.8950 1.4662 1.4662 1.3865 0.1266 1.0724 1.0724 0.9506 0.9506 0.4656 0.4656 1.0919 0.9102 0.8642 0.8642 0.7311 0.7311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396657.20778530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.03153411 PAW double counting = 127870.71908754 -127157.77067173 entropy T*S EENTRO = -0.03386164 eigenvalues EBANDS = -12801.83208669 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.39126036 eV energy without entropy = -1345.35739872 energy(sigma->0) = -1345.37432954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4675929E-04 ( 0.4864896E-07) number of electron 1120.0000007 magnetization augmentation part 69.9605856 magnetization Broyden mixing: rms(total) = 0.45850E-03 rms(broyden)= 0.45849E-03 rms(prec ) = 0.52623E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6594 8.3840 4.7350 2.6464 2.6464 2.1788 2.0105 1.4659 1.4659 1.1880 1.1880 0.1266 1.1673 1.1673 0.9494 0.9494 0.9169 0.9169 0.4656 0.4656 0.9269 0.7502 0.7502 0.7054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396657.20386692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.03163197 PAW double counting = 127870.96003040 -127158.01177427 entropy T*S EENTRO = -0.03390092 eigenvalues EBANDS = -12801.83595073 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.39130712 eV energy without entropy = -1345.35740620 energy(sigma->0) = -1345.37435666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2484921E-04 ( 0.1049856E-06) number of electron 1120.0000007 magnetization augmentation part 69.9611011 magnetization Broyden mixing: rms(total) = 0.93661E-04 rms(broyden)= 0.93521E-04 rms(prec ) = 0.11012E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6880 8.7132 5.0820 2.8196 2.4675 2.2231 2.2231 1.5553 1.5553 1.3345 1.3345 0.1266 1.1634 1.1634 0.9470 0.9470 0.4656 0.4656 1.0157 0.9426 0.9426 0.7950 0.7950 0.7174 0.7174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396657.17021685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.03119455 PAW double counting = 127870.97246268 -127158.02416380 entropy T*S EENTRO = -0.03379511 eigenvalues EBANDS = -12801.86933680 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.39133197 eV energy without entropy = -1345.35753686 energy(sigma->0) = -1345.37443442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1629849E-04 ( 0.1304703E-06) number of electron 1120.0000007 magnetization augmentation part 69.9611635 magnetization Broyden mixing: rms(total) = 0.11997E-03 rms(broyden)= 0.11996E-03 rms(prec ) = 0.13500E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6975 8.8951 5.2781 2.9134 2.6123 2.5084 2.0887 1.9463 1.4002 1.4002 0.1266 1.1870 1.1870 1.2766 0.4656 0.4656 0.9368 0.9368 1.0630 0.9148 0.9148 0.8703 0.8703 0.7354 0.7354 0.7077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396657.14840493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.03099306 PAW double counting = 127870.91977267 -127157.97151917 entropy T*S EENTRO = -0.03378612 eigenvalues EBANDS = -12801.89092713 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.39134827 eV energy without entropy = -1345.35756215 energy(sigma->0) = -1345.37445521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7629220E-05 ( 0.1595422E-06) number of electron 1120.0000007 magnetization augmentation part 69.9611635 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 330838.74246809 -Hartree energ DENC = -396657.14221107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.03093916 PAW double counting = 127870.95131801 -127158.00323860 entropy T*S EENTRO = -0.03380038 eigenvalues EBANDS = -12801.89688637 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.39135590 eV energy without entropy = -1345.35755551 energy(sigma->0) = -1345.37445571 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1400 2 -39.9751 3 -39.8741 4 -39.8741 5 -44.3282 6 -44.3282 7 -42.9700 8 -42.9700 9 -42.8973 10 -42.9112 11 -41.4874 12 -41.4874 13 -39.9412 14 -39.9412 15 -42.8223 16 -42.8223 17 -94.9004 18 -94.9004 19 -94.9123 20 -94.9123 21 -99.5647 22 -99.5647 23 -99.0707 24 -99.0707 25 -96.5362 26 -96.5362 27 -98.3741 28 -98.3741 29 -96.1697 30 -96.1697 31 -98.2277 32 -98.2277 33 -74.7476 34 -74.7476 35 -74.7075 36 -74.7075 37 -74.6522 38 -74.6522 39 -74.7759 40 -74.7759 41 -74.8478 42 -74.8478 43 -74.6220 44 -74.6220 45 -74.0721 46 -74.0721 47 -74.0573 48 -74.0573 49 -76.1925 50 -75.8553 51 -75.8553 52 -76.0902 53 -76.0902 54 -78.6576 55 -78.6576 56 -79.0473 57 -79.0473 58 -78.9743 59 -78.9743 60 -79.1869 61 -79.1869 62 -78.6641 63 -78.6641 64 -78.6947 65 -78.6947 66 -79.4051 67 -79.4051 68 -78.5409 69 -78.5409 70 -79.3569 71 -80.3305 72 -80.3305 73 -79.2995 74 -79.2995 75 -79.3210 76 -79.3210 77 -80.0328 78 -80.0328 79 -79.2581 80 -75.7113 81 -75.7113 82 -77.8549 83 -77.8549 84 -75.9967 85 -75.9967 86 -77.9247 87 -77.9247 88 -75.9666 89 -75.9666 90 -77.9526 91 -77.9526 92 -76.1856 93 -76.1856 94 -78.1175 95 -78.1175 96 -75.7257 97 -75.7257 98 -78.0566 99 -78.0566 100 -75.8474 101 -75.8474 102 -77.9329 103 -77.9329 104 -76.3317 105 -76.3317 106 -77.7336 107 -77.7336 108 -75.6571 109 -75.6571 110 -77.4361 111 -77.4361 112 -76.6792 113 -78.4960 114 -79.0234 115 -78.2236 116 -76.2301 117 -76.4845 118 -77.5539 119 -77.5539 120 -80.2236 121 -80.2236 122 -77.7173 123 -77.7173 124 -76.3119 125 -76.3119 126 -78.1806 127 -78.1806 128 -76.5691 129 -76.5691 130 -78.8266 131 -78.8266 132 -77.2031 133 -77.2031 134 -80.6409 135 -80.6409 136 -77.8023 137 -77.8023 138 -79.6335 139 -77.8017 140 -77.2321 141 -40.0417 142 -40.1694 143 -39.3577 144 -39.3577 145 -39.2820 146 -39.2820 147 -39.7384 148 -39.7384 149 -39.0906 150 -39.0906 151 -43.2951 152 -43.1413 153 -43.2977 154 -43.2977 155 -43.5340 156 -43.5340 157 -43.1020 158 -43.1020 159 -42.8899 160 -42.8899 161 -42.9576 162 -42.9576 163 -43.0874 164 -43.0874 165 -43.5696 166 -43.5696 167 -42.8534 168 -42.8534 169 -43.0655 170 -43.1522 171 -40.5425 172 -41.6112 173 -40.5553 174 -42.4974 175 -42.6020 176 -40.7678 177 -39.8511 178 -40.2909 179 -42.9164 180 -42.5539 181 -40.1846 182 -40.3712 183 -40.8845 184 -40.8845 185 -43.1952 186 -43.1952 187 -40.6150 188 -40.6150 189 -40.9354 190 -40.9354 191 -43.3593 192 -43.3593 193 -41.4911 194 -41.4911 195 -40.0229 196 -40.0229 197 -41.1808 198 -41.1808 199 -39.8771 200 -39.8771 201 -41.8325 202 -41.8325 203 -40.1587 204 -40.1587 205 -42.3023 206 -42.3023 207 -40.3599 208 -40.3599 209 -42.0781 210 -42.0781 211 -40.8221 212 -40.8221 213 -43.8838 214 -43.8838 215 -41.2328 216 -41.2328 217 -40.0155 218 -40.0155 219 -44.1037 220 -44.1037 221 -41.4623 222 -41.4623 223 -42.8912 224 -40.9962 225 -40.9842 226 -43.4820 227 -41.4387 228 -40.9321 229 -41.1255 230 -39.9748 231 -39.8520 232 -39.8520 233 -40.1002 234 -38.1469 235 -37.5431 236 -37.0397 237 -40.5442 238 -37.9917 239 -37.0516 240 -37.0516 241 -40.6144 242 -40.6144 243 -37.6532 244 -37.6532 245 -98.6314 246 -98.3139 247 -98.1394 248 -98.1394 249 -96.0931 250 -98.1047 251 -96.4563 252 -95.6839 253 -97.4360 254 -96.4331 255 -95.5330 256 -95.5330 257 -98.1805 258 -98.1805 259 -95.9170 260 -95.9170 E-fermi : -0.6556 XC(G=0): -5.2875 alpha+bet : -4.4302 Fermi energy: -0.6555640421 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8251 2.00000 2 -33.3281 2.00000 3 -33.3280 2.00000 4 -33.2537 2.00000 5 -32.8146 2.00000 6 -32.7026 2.00000 7 -32.5906 2.00000 8 -32.5903 2.00000 9 -30.8642 2.00000 10 -30.7225 2.00000 11 -30.3793 2.00000 12 -30.3793 2.00000 13 -30.2687 2.00000 14 -29.7857 2.00000 15 -29.7854 2.00000 16 -29.7792 2.00000 17 -28.0034 2.00000 18 -27.9963 2.00000 19 -27.4281 2.00000 20 -27.4225 2.00000 21 -26.7504 2.00000 22 -26.7446 2.00000 23 -26.6345 2.00000 24 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123 -19.0358 2.00000 124 -19.0263 2.00000 125 -18.2169 2.00000 126 -17.9456 2.00000 127 -17.8480 2.00000 128 -17.8271 2.00000 129 -17.8257 2.00000 130 -17.7520 2.00000 131 -17.6614 2.00000 132 -17.3272 2.00000 133 -17.2716 2.00000 134 -17.2007 2.00000 135 -17.1271 2.00000 136 -16.8845 2.00000 137 -16.8727 2.00000 138 -16.8123 2.00000 139 -16.8114 2.00000 140 -16.7832 2.00000 141 -16.7463 2.00000 142 -16.7403 2.00000 143 -16.7138 2.00000 144 -16.5165 2.00000 145 -16.3370 2.00000 146 -16.3265 2.00000 147 -16.2229 2.00000 148 -16.2169 2.00000 149 -16.2132 2.00000 150 -16.1797 2.00000 151 -16.1379 2.00000 152 -16.1242 2.00000 153 -16.1159 2.00000 154 -16.1054 2.00000 155 -16.0960 2.00000 156 -16.0860 2.00000 157 -16.0844 2.00000 158 -15.9449 2.00000 159 -15.7612 2.00000 160 -15.6162 2.00000 161 -15.5066 2.00000 162 -15.3264 2.00000 163 -15.3153 2.00000 164 -15.1817 2.00000 165 -14.3733 2.00000 166 -14.3583 2.00000 167 -14.3020 2.00000 168 -14.2562 2.00000 169 -14.1965 2.00000 170 -14.1867 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2.00000 267 -9.3487 2.00000 268 -9.3077 2.00000 269 -9.2394 2.00000 270 -9.2180 2.00000 271 -9.2009 2.00000 272 -9.1741 2.00000 273 -9.0834 2.00000 274 -9.0043 2.00000 275 -8.9019 2.00000 276 -8.8506 2.00000 277 -8.8478 2.00000 278 -8.8086 2.00000 279 -8.7989 2.00000 280 -8.7947 2.00000 281 -8.6966 2.00000 282 -8.6386 2.00000 283 -8.6069 2.00000 284 -8.6056 2.00000 285 -8.5481 2.00000 286 -8.5400 2.00000 287 -8.5026 2.00000 288 -8.4893 2.00000 289 -8.4775 2.00000 290 -8.4185 2.00000 291 -8.3901 2.00000 292 -8.3755 2.00000 293 -8.3488 2.00000 294 -8.3241 2.00000 295 -8.2209 2.00000 296 -8.2165 2.00000 297 -8.1936 2.00000 298 -8.1396 2.00000 299 -8.1274 2.00000 300 -8.1111 2.00000 301 -8.0756 2.00000 302 -8.0253 2.00000 303 -7.9598 2.00000 304 -7.9410 2.00000 305 -7.9221 2.00000 306 -7.9043 2.00000 307 -7.8897 2.00000 308 -7.8810 2.00000 309 -7.8358 2.00000 310 -7.7560 2.00000 311 -7.7006 2.00000 312 -7.6994 2.00000 313 -7.6610 2.00000 314 -7.6467 2.00000 315 -7.6398 2.00000 316 -7.6115 2.00000 317 -7.5871 2.00000 318 -7.5677 2.00000 319 -7.5530 2.00000 320 -7.5129 2.00000 321 -7.4947 2.00000 322 -7.4813 2.00000 323 -7.4752 2.00000 324 -7.4503 2.00000 325 -7.4136 2.00000 326 -7.4057 2.00000 327 -7.3995 2.00000 328 -7.3817 2.00000 329 -7.3153 2.00000 330 -7.3054 2.00000 331 -7.3035 2.00000 332 -7.2875 2.00000 333 -7.2743 2.00000 334 -7.2163 2.00000 335 -7.1854 2.00000 336 -7.1676 2.00000 337 -7.1422 2.00000 338 -7.0946 2.00000 339 -7.0889 2.00000 340 -7.0770 2.00000 341 -7.0606 2.00000 342 -7.0590 2.00000 343 -7.0060 2.00000 344 -6.9726 2.00000 345 -6.9300 2.00000 346 -6.9001 2.00000 347 -6.8933 2.00000 348 -6.8792 2.00000 349 -6.8594 2.00000 350 -6.8141 2.00000 351 -6.8000 2.00000 352 -6.7671 2.00000 353 -6.7129 2.00000 354 -6.6769 2.00000 355 -6.6730 2.00000 356 -6.6284 2.00000 357 -6.5986 2.00000 358 -6.5976 2.00000 359 -6.5909 2.00000 360 -6.5815 2.00000 361 -6.5146 2.00000 362 -6.4794 2.00000 363 -6.4718 2.00000 364 -6.4248 2.00000 365 -6.4235 2.00000 366 -6.4102 2.00000 367 -6.3698 2.00000 368 -6.3502 2.00000 369 -6.3404 2.00000 370 -6.3334 2.00000 371 -6.3208 2.00000 372 -6.3024 2.00000 373 -6.2477 2.00000 374 -6.2171 2.00000 375 -6.1835 2.00000 376 -6.1835 2.00000 377 -6.1776 2.00000 378 -6.1596 2.00000 379 -6.1462 2.00000 380 -6.1405 2.00000 381 -6.1220 2.00000 382 -6.1113 2.00000 383 -6.1068 2.00000 384 -6.0799 2.00000 385 -6.0674 2.00000 386 -6.0665 2.00000 387 -6.0408 2.00000 388 -6.0151 2.00000 389 -5.9995 2.00000 390 -5.9982 2.00000 391 -5.9832 2.00000 392 -5.9729 2.00000 393 -5.9653 2.00000 394 -5.9503 2.00000 395 -5.9231 2.00000 396 -5.9087 2.00000 397 -5.8977 2.00000 398 -5.8739 2.00000 399 -5.8664 2.00000 400 -5.8532 2.00000 401 -5.8326 2.00000 402 -5.8229 2.00000 403 -5.7960 2.00000 404 -5.7946 2.00000 405 -5.7753 2.00000 406 -5.7624 2.00000 407 -5.7586 2.00000 408 -5.7568 2.00000 409 -5.7520 2.00000 410 -5.7329 2.00000 411 -5.6708 2.00000 412 -5.6685 2.00000 413 -5.6434 2.00000 414 -5.6355 2.00000 415 -5.6353 2.00000 416 -5.6165 2.00000 417 -5.5806 2.00000 418 -5.5334 2.00000 419 -5.5286 2.00000 420 -5.4794 2.00000 421 -5.4313 2.00000 422 -5.4148 2.00000 423 -5.4125 2.00000 424 -5.2840 2.00000 425 -5.2482 2.00000 426 -5.2240 2.00000 427 -5.2216 2.00000 428 -5.2084 2.00000 429 -5.1577 2.00000 430 -5.1529 2.00000 431 -5.1292 2.00000 432 -5.1268 2.00000 433 -5.1150 2.00000 434 -5.0771 2.00000 435 -5.0668 2.00000 436 -5.0519 2.00000 437 -5.0411 2.00000 438 -5.0309 2.00000 439 -4.9655 2.00000 440 -4.9492 2.00000 441 -4.9447 2.00000 442 -4.9405 2.00000 443 -4.9386 2.00000 444 -4.9295 2.00000 445 -4.8654 2.00000 446 -4.8345 2.00000 447 -4.7369 2.00000 448 -4.7141 2.00000 449 -4.6955 2.00000 450 -4.6697 2.00000 451 -4.6580 2.00000 452 -4.6504 2.00000 453 -4.6340 2.00000 454 -4.6127 2.00000 455 -4.5865 2.00000 456 -4.5649 2.00000 457 -4.5611 2.00000 458 -4.5202 2.00000 459 -4.5112 2.00000 460 -4.5064 2.00000 461 -4.4896 2.00000 462 -4.4512 2.00000 463 -4.4248 2.00000 464 -4.4146 2.00000 465 -4.3780 2.00000 466 -4.3545 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method for vdW energy calculation ------------------------------------------------------------------- Parameters of vdW forcefield: C6(Jnm^6/mol) R0(A) ----------------------------- Mg 5.710 1.364 S 5.570 1.683 O 0.700 1.342 H 0.140 1.001 K 10.800 1.485 Cl 5.070 1.639 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: 3406439 Edisp (eV): -21.71911 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1298.63018 1298.63018 1298.63018 Ewald 355561.92794353726.31596************ -0.00000 -0.00000 596.80607 Hartree374835.64410374264.14511************ 0.00000 -0.00000 289.39093 E(xc) -5014.55262 -5021.28340 -5014.23293 -0.00000 0.00000 2.76232 Local ************************715314.25262 -0.00000 0.00000 -817.14703 n-local -1365.44993 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8.67747 0.000385 -0.007228 0.004560 9.28939 2.05224 13.89428 -0.001709 -0.005206 -0.001615 9.28939 14.00336 13.89428 -0.001709 0.005206 -0.001615 7.12220 2.22324 1.70667 -0.002481 0.000701 -0.005386 7.12220 13.83236 1.70667 -0.002481 -0.000701 -0.005386 6.19873 10.05083 11.96926 -0.005069 0.002788 -0.005021 6.19873 6.00477 11.96926 -0.005069 -0.002788 -0.005021 0.09619 3.21638 14.87003 -0.004239 0.006300 0.007718 0.09619 12.83922 14.87003 -0.004239 -0.006300 0.007718 6.72795 3.75674 1.38286 0.005302 -0.009640 0.027371 6.72795 12.29886 1.38286 0.005302 0.009640 0.027371 5.98691 11.26984 11.02611 0.003869 0.000541 0.013642 5.98691 4.78576 11.02611 0.003869 -0.000541 0.013642 5.71582 0.00000 3.79759 -0.011925 0.000000 0.034128 1.20615 0.00000 11.85822 0.002066 0.000000 0.005076 4.65787 8.02780 13.79293 0.005130 0.000000 -0.008212 4.39127 0.00000 4.65708 0.010889 0.000000 0.003755 2.64483 0.00000 11.10048 0.002270 0.000000 0.012991 3.30839 8.02780 14.62763 -0.004782 0.000000 -0.002387 7.99461 8.02780 1.53484 0.016947 0.000000 -0.008092 4.48351 8.02780 4.05558 0.002423 0.000000 -0.019233 5.53884 13.14730 4.35618 -0.000976 0.000045 -0.001660 5.53884 2.90830 4.35618 -0.000976 -0.000045 -0.001660 9.59990 0.00000 4.06456 -0.006621 0.000000 0.001949 7.07393 0.00000 11.85872 0.004660 0.000000 0.000262 8.42593 8.02780 14.25063 0.017626 0.000000 -0.014069 3.36785 0.00000 14.13843 0.009029 0.000000 -0.009873 3.40912 0.00000 1.25237 -0.015094 0.000000 0.008221 2.37910 8.02780 11.68100 0.013626 0.000000 0.005598 4.42823 4.99650 14.24384 -0.000040 -0.008053 0.001703 4.42823 11.05910 14.24384 -0.000040 0.008053 0.001703 2.75712 5.03160 2.01247 -0.000149 0.006272 0.003135 2.75712 11.02400 2.01247 -0.000149 -0.006272 0.003135 1.63513 12.85944 12.03004 -0.008611 -0.001591 0.004977 1.63513 3.19616 12.03004 -0.008611 0.001591 0.004977 1.22774 8.02780 3.36335 0.002446 0.000000 -0.001131 7.45591 8.02780 4.97141 0.017203 0.000000 0.003899 2.71667 14.13562 3.68185 0.001930 -0.004243 -0.002741 2.71667 1.91998 3.68185 0.001930 0.004243 -0.002741 0.18226 0.00000 13.52774 -0.012838 0.000000 -0.003420 6.47138 0.00000 1.94229 0.004189 0.000000 0.012816 5.63163 8.02780 11.92299 0.002152 0.000000 0.006641 6.37836 0.00000 14.95236 0.011049 0.000000 -0.002424 0.39614 0.00000 0.94731 0.014457 0.000000 0.009889 8.96318 8.02780 10.36750 -0.000986 0.000000 -0.006741 1.54867 6.22787 14.07164 -0.002921 0.000589 0.000767 1.54867 9.82773 14.07164 -0.002921 -0.000589 0.000767 5.60558 5.91270 1.29192 -0.002651 0.005555 -0.009560 5.60558 10.14290 1.29192 -0.002651 -0.005555 -0.009560 4.39954 14.25187 11.42965 -0.005529 0.006510 0.001227 4.39954 1.80373 11.42965 -0.005529 -0.006510 0.001227 ----------------------------------------------------------------------------------- total drift: 0.052126 0.000000 -0.038779 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1104612145 eV energy without entropy= -1367.0766608312 energy(sigma->0) = -1367.09356102 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1388710E-02 (-0.1252748E+00) number of electron 1120.0000004 magnetization augmentation part 69.9787587 magnetization free energy = -0.134538995956E+04 energy without entropy= -0.134535815626E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.6132336E-02 (-0.3570550E-02) number of electron 1120.0000003 magnetization augmentation part 69.8880266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3654 0.3654 free energy = -0.134539609189E+04 energy without entropy= -0.134534934728E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.3081257E-02 (-0.1338323E-02) number of electron 1120.0000004 magnetization augmentation part 70.0471345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6338 1.1099 0.1577 free energy = -0.134539917315E+04 energy without entropy= -0.134538577327E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.6781531E-02 (-0.1733941E-03) number of electron 1120.0000004 magnetization augmentation part 69.9875733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7712 1.3494 0.7987 0.1654 free energy = -0.134539239162E+04 energy without entropy= -0.134536271663E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2504595E-03 (-0.1113689E-02) number of electron 1120.0000003 magnetization augmentation part 69.9709467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9492 2.2857 0.9970 0.1661 0.3479 free energy = -0.134539214116E+04 energy without entropy= -0.134535873423E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7170728E-04 (-0.1789040E-03) number of electron 1120.0000003 magnetization augmentation part 69.9498673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9236 2.2874 0.8817 0.8817 0.1655 0.4018 free energy = -0.134539206945E+04 energy without entropy= -0.134535451360E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2755336E-03 (-0.7829109E-04) number of electron 1120.0000004 magnetization augmentation part 69.9699348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9348 2.2187 1.0157 1.0157 0.7900 0.1655 0.4033 free energy = -0.134539179392E+04 energy without entropy= -0.134535817143E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4911402E-05 (-0.8034778E-05) number of electron 1120.0000004 magnetization augmentation part 69.9699348 magnetization free energy = -0.134539179883E+04 energy without entropy= -0.134535763158E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1393 2 -39.9783 3 -39.8817 4 -39.8817 5 -44.3258 6 -44.3258 7 -42.9857 8 -42.9857 9 -42.8933 10 -42.9168 11 -41.4916 12 -41.4916 13 -39.9453 14 -39.9453 15 -42.8229 16 -42.8229 17 -94.8942 18 -94.8942 19 -94.9048 20 -94.9048 21 -99.5649 22 -99.5649 23 -99.0779 24 -99.0779 25 -96.5439 26 -96.5439 27 -98.3752 28 -98.3752 29 -96.1762 30 -96.1762 31 -98.2309 32 -98.2309 33 -74.7353 34 -74.7353 35 -74.7141 36 -74.7141 37 -74.6637 38 -74.6637 39 -74.7614 40 -74.7614 41 -74.8406 42 -74.8406 43 -74.6185 44 -74.6185 45 -74.0594 46 -74.0594 47 -74.0557 48 -74.0557 49 -76.1972 50 -75.8553 51 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209 -42.0864 210 -42.0864 211 -40.8262 212 -40.8262 213 -43.8904 214 -43.8904 215 -41.2428 216 -41.2428 217 -40.0142 218 -40.0142 219 -44.1247 220 -44.1247 221 -41.4582 222 -41.4582 223 -42.9212 224 -41.0000 225 -40.9918 226 -43.4945 227 -41.4340 228 -40.9257 229 -41.1235 230 -39.9760 231 -39.8511 232 -39.8511 233 -40.0935 234 -38.1451 235 -37.5495 236 -37.0493 237 -40.5386 238 -37.9995 239 -37.0517 240 -37.0517 241 -40.6117 242 -40.6117 243 -37.6580 244 -37.6580 245 -98.6270 246 -98.3139 247 -98.1360 248 -98.1360 249 -96.0949 250 -98.0944 251 -96.4608 252 -95.6898 253 -97.4294 254 -96.4370 255 -95.5368 256 -95.5368 257 -98.1814 258 -98.1814 259 -95.9227 260 -95.9227 E-fermi : -0.6520 XC(G=0): -5.2891 alpha+bet : -4.4302 Fermi energy: -0.6520148601 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8231 2.00000 2 -33.3255 2.00000 3 -33.3254 2.00000 4 -33.2482 2.00000 5 -32.8080 2.00000 6 -32.7037 2.00000 7 -32.5897 2.00000 8 -32.5894 2.00000 9 -30.8625 2.00000 10 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-0.000246 -0.005715 0.011014 2.56789 13.63073 6.36649 0.030359 -0.010807 -0.054933 2.56789 2.42487 6.36649 0.030359 0.010807 -0.054933 1.22230 14.32062 6.81270 -0.021597 0.018155 -0.013514 1.22230 1.73498 6.81270 -0.021597 -0.018155 -0.013514 8.02914 10.47835 7.33295 0.008502 -0.007620 -0.006564 8.02914 5.57725 7.33295 0.008502 0.007620 -0.006564 6.87199 9.67922 6.62547 -0.010204 0.025342 0.026615 6.87199 6.37638 6.62547 -0.010204 -0.025342 0.026615 0.73343 10.05348 3.90403 -0.006013 0.022772 -0.001226 0.73343 6.00212 3.90403 -0.006013 -0.022772 -0.001226 1.26043 11.20316 4.83989 0.004917 -0.002939 0.000351 1.26043 4.85244 4.83989 0.004917 0.002939 0.000351 2.45169 8.02780 1.63156 -0.033043 0.000000 0.098811 3.74334 8.02780 0.71288 -0.149617 0.000000 -0.001529 0.26659 0.00000 16.01964 -0.002865 0.000000 0.055335 5.50847 8.02780 9.82230 0.004324 0.000000 -0.015170 9.12692 0.00000 17.40534 -0.072543 0.000000 0.043817 6.41369 8.02780 8.55525 0.030459 0.000000 -0.013202 6.22883 0.00000 6.27781 -0.010796 0.000000 -0.014852 1.07354 0.00000 9.61186 0.015259 0.000000 0.024363 4.97052 8.02780 16.31290 0.002688 0.000000 0.023567 9.06353 8.02780 19.85398 -0.000857 0.000000 0.008662 5.75150 0.00000 7.75443 -0.063021 0.000000 0.033461 1.58996 0.00000 8.12353 -0.023009 0.000000 0.016604 4.45030 8.02780 17.79372 -0.046786 0.000000 0.035121 0.33235 8.02780 18.55326 0.021745 0.000000 -0.002711 5.63140 2.48853 12.89405 0.012620 0.008041 0.010101 5.63140 13.56707 12.89405 0.012620 -0.008041 0.010101 1.32245 2.59461 2.53197 -0.001879 0.002642 -0.000502 1.32245 13.46099 2.53197 -0.001879 -0.002642 -0.000502 0.26870 10.38079 12.79099 0.003411 -0.006927 0.005690 0.26870 5.67481 12.79099 0.003411 0.006927 0.005690 6.41348 1.96278 14.17116 -0.003286 0.012433 -0.003624 6.41348 14.09282 14.17116 -0.003286 -0.012433 -0.003624 0.31583 2.14175 1.42184 -0.007541 -0.024520 -0.018225 0.31583 13.91385 1.42184 -0.007541 0.024520 -0.018225 8.90834 9.95776 11.58556 -0.000105 0.002640 -0.000749 8.90834 6.09784 11.58556 -0.000105 -0.002640 -0.000749 1.25939 5.95627 16.32395 0.014583 0.005559 -0.024734 1.25939 10.09933 16.32395 0.014583 -0.005559 -0.024734 4.73060 13.86280 9.46555 0.025166 -0.008518 -0.051762 4.73060 2.19280 9.46555 0.025166 0.008518 -0.051762 9.53994 6.41574 17.01958 0.028390 -0.022353 0.005589 9.53994 9.63986 17.01958 0.028390 0.022353 0.005589 6.09076 14.26851 8.84528 0.032922 -0.000420 0.006569 6.09076 1.78709 8.84528 0.032922 0.000420 0.006569 6.93955 2.33218 17.32139 0.055152 -0.001090 0.034209 6.93955 13.72342 17.32139 0.055152 0.001090 0.034209 9.44897 9.94042 9.16631 -0.018505 -0.002855 0.025369 9.44897 6.11518 9.16631 -0.018505 0.002855 0.025369 5.79136 1.60607 16.52790 0.024316 0.011870 0.032536 5.79136 14.44953 16.52790 0.024316 -0.011870 0.032536 1.31327 9.77083 8.67769 -0.006831 0.005073 0.001628 1.31327 6.28477 8.67769 -0.006831 -0.005073 0.001628 9.28931 2.05199 13.89420 0.002141 -0.018278 0.002725 9.28931 14.00361 13.89420 0.002141 0.018278 0.002725 7.12208 2.22327 1.70641 -0.013131 -0.033204 -0.020101 7.12208 13.83233 1.70641 -0.013131 0.033204 -0.020101 6.19849 10.05097 11.96902 -0.003972 -0.015273 0.003736 6.19849 6.00463 11.96902 -0.003972 0.015273 0.003736 0.09599 3.21669 14.87040 0.004615 0.000270 0.015145 0.09599 12.83891 14.87040 0.004615 -0.000270 0.015145 6.72821 3.75628 1.38418 -0.042560 0.030946 -0.028265 6.72821 12.29932 1.38418 -0.042560 -0.030946 -0.028265 5.98710 11.26986 11.02676 0.014142 -0.003189 0.042371 5.98710 4.78574 11.02676 0.014142 0.003189 0.042371 5.71524 0.00000 3.79924 0.017586 0.000000 -0.057818 1.20625 0.00000 11.85847 -0.004469 0.000000 0.007864 4.65812 8.02780 13.79254 0.010944 0.000000 -0.025642 4.39180 0.00000 4.65727 -0.027234 0.000000 -0.003931 2.64494 0.00000 11.10111 -0.025428 0.000000 0.005866 3.30816 8.02780 14.62751 0.032413 0.000000 -0.001392 7.99543 8.02780 1.53445 0.016771 0.000000 -0.008320 4.48363 8.02780 4.05465 0.001955 0.000000 -0.018065 5.53880 13.14730 4.35610 -0.000844 0.001361 -0.005529 5.53880 2.90830 4.35610 -0.000844 -0.001361 -0.005529 9.59958 0.00000 4.06465 -0.007404 0.000000 0.002276 7.07416 0.00000 11.85873 0.005898 0.000000 -0.004814 8.42678 8.02780 14.24995 0.015293 0.000000 -0.012098 3.36829 0.00000 14.13796 0.007806 0.000000 -0.010421 3.40839 0.00000 1.25277 -0.011334 0.000000 0.007806 2.37976 8.02780 11.68127 0.012949 0.000000 0.007422 4.42823 4.99611 14.24392 0.000443 -0.006178 0.001188 4.42823 11.05949 14.24392 0.000443 0.006178 0.001188 2.75712 5.03191 2.01262 -0.001174 0.005170 0.001319 2.75712 11.02369 2.01262 -0.001174 -0.005170 0.001319 1.63471 12.85936 12.03028 -0.007642 -0.000440 0.005294 1.63471 3.19624 12.03028 -0.007642 0.000440 0.005294 1.22786 8.02780 3.36330 -0.000748 0.000000 0.005525 7.45674 8.02780 4.97159 0.011675 0.000000 0.005734 2.71676 14.13541 3.68171 0.001976 -0.004668 -0.001897 2.71676 1.92019 3.68171 0.001976 0.004668 -0.001897 0.18164 0.00000 13.52757 -0.009059 0.000000 -0.001420 6.47158 0.00000 1.94291 0.004862 0.000000 0.007679 5.63173 8.02780 11.92331 0.002045 0.000000 0.002303 6.37889 0.00000 14.95224 0.010153 0.000000 -0.001506 0.39683 0.00000 0.94779 0.011880 0.000000 0.007950 8.96313 8.02780 10.36717 -0.001872 0.000000 -0.003280 1.54853 6.22789 14.07167 -0.001927 0.001736 -0.000392 1.54853 9.82771 14.07167 -0.001927 -0.001736 -0.000392 5.60545 5.91297 1.29146 0.002071 0.006632 -0.002006 5.60545 10.14263 1.29146 0.002071 -0.006632 -0.002006 4.39927 14.25218 11.42970 -0.003734 0.004470 -0.002948 4.39927 1.80342 11.42970 -0.003734 -0.004470 -0.002948 ----------------------------------------------------------------------------------- total drift: 0.043301 0.000000 -0.030222 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1111016775 eV energy without entropy= -1367.0769344239 energy(sigma->0) = -1367.09401805 d Force = 0.6321138E-03[-0.548E-02, 0.674E-02] d Energy = 0.6404630E-03-0.835E-05 d Force = 0.5400048E+01[ 0.538E+01, 0.542E+01] d Ewald = 0.5400043E+01 0.561E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.000640 1 .order -0.000632 -0.006744 0.005480 (g-gl).g = 0.674E-02 g.g = 0.674E-02 gl.gl = 0.000E+00 g(Force) = 0.674E-02 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.55171 (harmonic = 0.55171) maximal distance =0.00107581 next E = -1367.112322 (d E = -0.00186) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.9735398E-03 (-0.2516061E-01) number of electron 1120.0000005 magnetization augmentation part 69.9589784 magnetization free energy = -0.134539276746E+04 energy without entropy= -0.134535765356E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1596381E-02 (-0.7520335E-03) number of electron 1120.0000005 magnetization augmentation part 70.0031762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3609 0.3609 free energy = -0.134539436384E+04 energy without entropy= -0.134536904531E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1649152E-03 (-0.1512458E-03) number of electron 1120.0000005 magnetization augmentation part 69.9184365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6209 1.1004 0.1415 free energy = -0.134539452876E+04 energy without entropy= -0.134535232545E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1401055E-02 (-0.4460356E-04) number of electron 1120.0000005 magnetization augmentation part 69.9720478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0379 1.9811 0.9948 0.1377 free energy = -0.134539312770E+04 energy without entropy= -0.134536074841E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.1028780E-04 (-0.3295968E-04) number of electron 1120.0000005 magnetization augmentation part 69.9596642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9705 2.1549 1.0027 0.1373 0.5872 free energy = -0.134539313799E+04 energy without entropy= -0.134535813435E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1557737E-04 (-0.2623897E-04) number of electron 1120.0000005 magnetization augmentation part 69.9629687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9171 2.2500 0.9231 0.9231 0.1374 0.3519 free energy = -0.134539312241E+04 energy without entropy= -0.134535876082E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.1027953E-04 (-0.6457136E-05) number of electron 1120.0000005 magnetization augmentation part 69.9647608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 2.4694 1.1446 1.1446 0.7623 0.1374 0.3527 free energy = -0.134539311213E+04 energy without entropy= -0.134535914423E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.7262715E-06 (-0.5384091E-06) number of electron 1120.0000005 magnetization augmentation part 69.9647608 magnetization free energy = -0.134539311286E+04 energy without entropy= -0.134535925356E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1394 2 -39.9771 3 -39.8783 4 -39.8783 5 -44.3266 6 -44.3266 7 -42.9795 8 -42.9795 9 -42.8949 10 -42.9151 11 -41.4901 12 -41.4901 13 -39.9436 14 -39.9436 15 -42.8232 16 -42.8232 17 -94.8975 18 -94.8975 19 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-0.001042 ----------------------------------------------------------------------------------- total drift: 0.047271 0.000000 -0.020246 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1123288670 eV energy without entropy= -1367.0784695657 energy(sigma->0) = -1367.09539922 d Force = 0.1228165E-02[-0.655E-07, 0.246E-02] d Energy = 0.1227189E-02 0.975E-06 d Force =-0.2415723E+01[-0.242E+01,-0.241E+01] d Ewald =-0.2415721E+01-0.260E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1430492E-02 (-0.4176752E-01) number of electron 1120.0000003 magnetization augmentation part 69.9674758 magnetization free energy = -0.134539454262E+04 energy without entropy= -0.134536129211E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1339635E-02 (-0.1229400E-02) number of electron 1120.0000003 magnetization augmentation part 69.9386718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4892 0.4892 free energy = -0.134539588226E+04 energy without entropy= -0.134535699973E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1606674E-02 (-0.5287724E-03) number of electron 1120.0000004 magnetization augmentation part 70.0139844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5586 0.9605 0.1566 free energy = -0.134539748893E+04 energy without entropy= -0.134537524756E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.2106749E-02 (-0.6074346E-04) number of electron 1120.0000003 magnetization augmentation part 69.9626459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5419 1.0735 0.3942 0.1581 free energy = -0.134539538218E+04 energy without entropy= -0.134536108672E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1256422E-03 (-0.2224109E-03) number of electron 1120.0000003 magnetization augmentation part 69.9683706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8361 1.9048 0.9600 0.3237 0.1560 free energy = -0.134539525654E+04 energy without entropy= -0.134536214632E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.3891182E-06 (-0.1414065E-04) number of electron 1120.0000003 magnetization augmentation part 69.9606104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8470 1.9622 1.0201 0.7584 0.1556 0.3386 free energy = -0.134539525615E+04 energy without entropy= -0.134536054089E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1423329E-04 (-0.5355597E-05) number of electron 1120.0000003 magnetization augmentation part 69.9644312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9321 1.9996 1.1839 1.1839 0.7321 0.1556 0.3373 free energy = -0.134539524192E+04 energy without entropy= -0.134536130868E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.3776804E-06 (-0.5699393E-06) number of electron 1120.0000003 magnetization augmentation part 69.9644312 magnetization free energy = -0.134539524230E+04 energy without entropy= -0.134536131435E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1367 2 -39.9790 3 -39.8819 4 -39.8819 5 -44.3293 6 -44.3293 7 -42.9796 8 -42.9796 9 -42.9003 10 -42.9117 11 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-0.009690 -0.005498 0.006837 2.72674 13.32755 14.42629 -0.009690 0.005498 0.006837 3.31260 10.68820 11.23992 0.005272 -0.017095 0.000364 3.31260 5.36740 11.23992 0.005272 0.017095 0.000364 0.39895 0.00000 16.98443 -0.010516 0.000000 0.022012 5.48192 8.02780 8.82543 -0.000012 0.000000 0.003728 6.55528 0.00000 7.20609 0.008222 0.000000 0.012691 0.76427 0.00000 8.63045 -0.001903 0.000000 0.002064 5.25553 8.02780 17.25267 -0.008328 0.000000 0.009094 9.02088 8.02780 18.88329 -0.004422 0.000000 -0.000118 6.31486 2.74703 13.57209 -0.007214 -0.002291 0.000161 6.31486 13.30857 13.57209 -0.007214 0.002291 0.000161 0.56645 2.94823 1.95414 -0.000630 0.012384 -0.000591 0.56645 13.10737 1.95414 -0.000630 -0.012384 -0.000591 9.18113 10.72876 12.13051 0.000561 0.005824 -0.010222 9.18113 5.32684 12.13051 0.000561 -0.005824 -0.010222 0.82707 6.01993 17.20143 0.015402 -0.007846 -0.005533 0.82707 10.03567 17.20143 0.015402 0.007846 -0.005533 5.23402 13.83952 8.59508 -0.001814 -0.003795 0.007359 5.23402 2.21608 8.59508 -0.001814 0.003795 0.007359 5.97415 2.17600 17.30079 0.016633 -0.000511 0.026316 5.97415 13.87960 17.30079 0.016633 0.000511 0.026316 0.45152 10.22251 8.44087 -0.003657 -0.004902 -0.013468 0.45152 5.83309 8.44087 -0.003657 0.004902 -0.013468 9.24302 3.03254 13.99204 -0.000133 0.002962 -0.005145 9.24302 13.02306 13.99204 -0.000133 -0.002962 -0.005145 7.26485 3.16857 1.96227 0.013592 -0.003222 0.020905 7.26485 12.88703 1.96227 0.013592 0.003222 0.020905 6.33198 11.03038 11.91197 -0.006330 -0.003093 0.009678 6.33198 5.02522 11.91197 -0.006330 0.003093 0.009678 5.36642 0.00000 4.73705 0.002453 0.000000 0.038750 1.67213 0.00000 10.97171 0.001460 0.000000 0.011314 4.28610 8.02780 14.70457 0.003409 0.000000 -0.009505 4.23645 0.00000 19.71802 0.003052 0.000000 -0.010855 5.06830 0.00000 18.39606 -0.012788 0.000000 -0.016922 3.20383 5.37208 19.16740 -0.013597 -0.003140 0.017247 3.20383 10.68352 19.16740 -0.013597 0.003140 0.017247 4.68488 6.04891 19.23643 0.009601 -0.006128 0.006907 4.68488 10.00669 19.23643 0.009601 0.006128 0.006907 8.18631 2.60001 19.23359 0.008725 0.005517 0.027072 8.18631 13.45559 19.23359 0.008725 -0.005517 0.027072 0.00789 1.87711 18.93958 0.029279 -0.008597 0.008828 0.00789 14.17849 18.93958 0.029279 0.008597 0.008828 1.54746 8.02780 6.02828 -0.000702 0.000000 -0.008223 0.83945 8.02780 7.42382 -0.010248 0.000000 0.000939 6.90583 10.38670 2.69072 0.015641 0.010464 0.010554 6.90583 5.66890 2.69072 0.015641 -0.010464 0.010554 7.74049 9.76955 3.93768 -0.000062 0.011846 0.002886 7.74049 6.28605 3.93768 -0.000062 -0.011846 0.002886 2.56818 13.63062 6.36592 0.002140 -0.000180 -0.014138 2.56818 2.42498 6.36592 0.002140 0.000180 -0.014138 1.22207 14.32087 6.81260 -0.010238 0.011702 -0.007619 1.22207 1.73473 6.81260 -0.010238 -0.011702 -0.007619 8.02919 10.47814 7.33276 -0.005222 -0.008201 -0.005667 8.02919 5.57746 7.33276 -0.005222 0.008201 -0.005667 6.87173 9.67956 6.62581 -0.016549 0.006798 0.007445 6.87173 6.37604 6.62581 -0.016549 -0.006798 0.007445 0.73332 10.05387 3.90407 -0.007243 0.011074 -0.002774 0.73332 6.00173 3.90407 -0.007243 -0.011074 -0.002774 1.26050 11.20297 4.83984 0.008033 -0.000979 0.006085 1.26050 4.85263 4.83984 0.008033 0.000979 0.006085 2.45133 8.02780 1.63255 -0.000657 0.000000 0.000500 3.74190 8.02780 0.71285 -0.001937 0.000000 0.000707 0.26652 0.00000 16.02027 -0.010117 0.000000 0.003574 5.50857 8.02780 9.82221 0.003187 0.000000 -0.000274 9.12611 0.00000 17.40598 -0.003073 0.000000 0.009398 6.41391 8.02780 8.55508 -0.005926 0.000000 -0.002685 6.22873 0.00000 6.27766 -0.009570 0.000000 -0.013299 1.07383 0.00000 9.61228 0.015574 0.000000 0.015570 4.97056 8.02780 16.31312 -0.005408 0.000000 -0.002699 9.06352 8.02780 19.85409 -0.000992 0.000000 0.003627 5.75079 0.00000 7.75476 -0.015923 0.000000 0.001695 1.58975 0.00000 8.12364 0.005224 0.000000 0.001004 4.44979 8.02780 17.79420 -0.002405 0.000000 0.002430 0.33254 8.02780 18.55329 0.002460 0.000000 0.002354 5.63153 2.48863 12.89414 0.004988 0.004815 0.002993 5.63153 13.56697 12.89414 0.004988 -0.004815 0.002993 1.32242 2.59474 2.53201 -0.000466 0.001879 -0.000683 1.32242 13.46086 2.53201 -0.000466 -0.001879 -0.000683 0.26866 10.38068 12.79101 0.000195 -0.004183 0.002277 0.26866 5.67492 12.79101 0.000195 0.004183 0.002277 6.41339 1.96295 14.17114 -0.002871 0.007913 -0.000758 6.41339 14.09265 14.17114 -0.002871 -0.007913 -0.000758 0.31571 2.14150 1.42160 -0.001781 -0.008985 -0.007101 0.31571 13.91410 1.42160 -0.001781 0.008985 -0.007101 8.90833 9.95782 11.58554 -0.001239 0.000604 -0.003136 8.90833 6.09778 11.58554 -0.001239 -0.000604 -0.003136 1.25957 5.95647 16.32359 0.006892 0.005947 -0.007778 1.25957 10.09913 16.32359 0.006892 -0.005947 -0.007778 4.73092 13.86266 9.46488 0.006720 -0.008468 -0.025834 4.73092 2.19294 9.46488 0.006720 0.008468 -0.025834 9.54039 6.41528 17.01963 0.006521 -0.013349 0.002597 9.54039 9.64032 17.01963 0.006521 0.013349 0.002597 6.09109 14.26831 8.84539 0.006908 -0.012908 -0.002763 6.09109 1.78729 8.84539 0.006908 0.012908 -0.002763 6.94034 2.33210 17.32217 0.023467 -0.005845 0.034144 6.94034 13.72350 17.32217 0.023467 0.005845 0.034144 9.44881 9.94049 9.16660 -0.001967 0.004576 0.005027 9.44881 6.11511 9.16660 -0.001967 -0.004576 0.005027 5.79182 1.60625 16.52850 0.020633 0.000808 0.016621 5.79182 14.44935 16.52850 0.020633 -0.000808 0.016621 1.31319 9.77096 8.67776 -0.000333 0.001753 0.001648 1.31319 6.28464 8.67776 -0.000333 -0.001753 0.001648 9.28932 2.05172 13.89421 0.001883 -0.006841 0.003983 9.28932 14.00388 13.89421 0.001883 0.006841 0.003983 7.12190 2.22288 1.70611 -0.009740 -0.022066 -0.014919 7.12190 13.83272 1.70611 -0.009740 0.022066 -0.014919 6.19839 10.05081 11.96901 -0.002228 -0.004083 0.004129 6.19839 6.00479 11.96901 -0.002228 0.004083 0.004129 0.09600 3.21675 14.87066 -0.000174 -0.001615 0.005510 0.09600 12.83885 14.87066 -0.000174 0.001615 0.005510 6.72776 3.75654 1.38413 -0.017907 0.007180 -0.001025 6.72776 12.29906 1.38413 -0.017907 -0.007180 -0.001025 5.98731 11.26983 11.02741 0.005197 0.005798 0.016902 5.98731 4.78577 11.02741 0.005197 -0.005798 0.016902 5.71533 0.00000 3.79889 0.007339 0.000000 -0.023174 1.20622 0.00000 11.85861 -0.002920 0.000000 0.004491 4.65830 8.02780 13.79215 0.002511 0.000000 -0.008092 4.39158 0.00000 4.65725 -0.017862 0.000000 -0.000410 2.64466 0.00000 11.10131 -0.002055 0.000000 0.008100 3.30850 8.02780 14.62747 0.006458 0.000000 -0.004453 7.99579 8.02780 1.53427 0.015283 0.000000 -0.007836 4.48368 8.02780 4.05424 0.002685 0.000000 -0.016081 5.53877 13.14732 4.35602 -0.000028 0.002045 -0.003374 5.53877 2.90828 4.35602 -0.000028 -0.002045 -0.003374 9.59942 0.00000 4.06469 -0.006494 0.000000 0.001282 7.07427 0.00000 11.85867 0.003905 0.000000 -0.002573 8.42714 8.02780 14.24967 0.012946 0.000000 -0.007595 3.36848 0.00000 14.13773 0.007724 0.000000 -0.010097 3.40809 0.00000 1.25295 -0.009856 0.000000 0.007780 2.38005 8.02780 11.68141 0.012407 0.000000 0.006442 4.42823 4.99596 14.24396 -0.000765 -0.005814 -0.000708 4.42823 11.05964 14.24396 -0.000765 0.005814 -0.000708 2.75711 5.03204 2.01267 -0.000510 0.005464 0.000745 2.75711 11.02356 2.01267 -0.000510 -0.005464 0.000745 1.63453 12.85934 12.03040 -0.006810 -0.001160 0.003123 1.63453 3.19626 12.03040 -0.006810 0.001160 0.003123 1.22788 8.02780 3.36335 0.002004 0.000000 0.001122 7.45705 8.02780 4.97171 0.011826 0.000000 0.002497 2.71681 14.13531 3.68166 0.001473 -0.004416 -0.001385 2.71681 1.92029 3.68166 0.001473 0.004416 -0.001385 0.18140 0.00000 13.52752 -0.008402 0.000000 -0.002115 6.47168 0.00000 1.94313 0.003504 0.000000 0.009289 5.63179 8.02780 11.92340 0.002876 0.000000 0.003073 6.37914 0.00000 14.95220 0.010286 0.000000 -0.000578 0.39712 0.00000 0.94798 0.010598 0.000000 0.007500 8.96310 8.02780 10.36705 -0.002071 0.000000 -0.003152 1.54847 6.22792 14.07168 -0.002447 0.001341 -0.000050 1.54847 9.82768 14.07168 -0.002447 -0.001341 -0.000050 5.60545 5.91311 1.29134 0.001015 0.004916 -0.002907 5.60545 10.14249 1.29134 0.001015 -0.004916 -0.002907 4.39917 14.25230 11.42968 -0.002590 0.004731 -0.001961 4.39917 1.80330 11.42968 -0.002590 -0.004731 -0.001961 ----------------------------------------------------------------------------------- total drift: 0.046640 0.000000 -0.015688 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1144895870 eV energy without entropy= -1367.0805616377 energy(sigma->0) = -1367.09752561 d Force = 0.2169582E-02[ 0.127E-02, 0.307E-02] d Energy = 0.2160720E-02 0.886E-05 d Force = 0.9398599E+00[ 0.939E+00, 0.941E+00] d Ewald = 0.9398571E+00 0.279E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002161 1 .order -0.002170 -0.003069 -0.001270 (g-gl).g = 0.675E-02 g.g = 0.675E-02 gl.gl = 0.674E-02 g(Force) = 0.675E-02 g(Stress)= 0.000E+00 ortho = 0.146E-06 gamma = 1.00056 trial = 0.45478 opt step = 0.77605 (harmonic = 0.77605) maximal distance =0.00266475 next E = -1367.114947 (d E = -0.00262) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.6980843E-04 (-0.2085219E-01) number of electron 1120.0000002 magnetization augmentation part 69.9659120 magnetization free energy = -0.134539531173E+04 energy without entropy= -0.134536178522E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6371586E-03 (-0.6169147E-03) number of electron 1120.0000002 magnetization augmentation part 69.9475813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5252 0.5252 free energy = -0.134539594889E+04 energy without entropy= -0.134535874918E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.8692192E-03 (-0.2559215E-03) number of electron 1120.0000002 magnetization augmentation part 70.0008094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5565 0.9591 0.1539 free energy = -0.134539681811E+04 energy without entropy= -0.134537121990E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.1097142E-02 (-0.2900667E-04) number of electron 1120.0000002 magnetization augmentation part 69.9615233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5495 1.0800 0.4162 0.1522 free energy = -0.134539572096E+04 energy without entropy= -0.134536125778E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5022096E-04 (-0.1075626E-03) number of electron 1120.0000002 magnetization augmentation part 69.9659520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8389 1.9145 0.9642 0.3259 0.1510 free energy = -0.134539567074E+04 energy without entropy= -0.134536211215E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.3521724E-05 (-0.7623359E-05) number of electron 1120.0000002 magnetization augmentation part 69.9659520 magnetization free energy = -0.134539566722E+04 energy without entropy= -0.134536137152E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1346 2 -39.9802 3 -39.8843 4 -39.8843 5 -44.3314 6 -44.3314 7 -42.9799 8 -42.9799 9 -42.9042 10 -42.9095 11 -41.4900 12 -41.4900 13 -39.9427 14 -39.9427 15 -42.8203 16 -42.8203 17 -94.8938 18 -94.8938 19 -94.9090 20 -94.9090 21 -99.5665 22 -99.5665 23 -99.0775 24 -99.0775 25 -96.5384 26 -96.5384 27 -98.3744 28 -98.3744 29 -96.1767 30 -96.1767 31 -98.2259 32 -98.2259 33 -74.7463 34 -74.7463 35 -74.7116 36 -74.7116 37 -74.6512 38 -74.6512 39 -74.7666 40 -74.7666 41 -74.8474 42 -74.8474 43 -74.6221 44 -74.6221 45 -74.0638 46 -74.0638 47 -74.0535 48 -74.0535 49 -76.2007 50 -75.8574 51 -75.8574 52 -76.1028 53 -76.1028 54 -78.6670 55 -78.6670 56 -79.0547 57 -79.0547 58 -78.9739 59 -78.9739 60 -79.1905 61 -79.1905 62 -78.6672 63 -78.6672 64 -78.6973 65 -78.6973 66 -79.4020 67 -79.4020 68 -78.5463 69 -78.5463 70 -79.3520 71 -80.3364 72 -80.3364 73 -79.3034 74 -79.3034 75 -79.3265 76 -79.3265 77 -80.0398 78 -80.0398 79 -79.2567 80 -75.7160 81 -75.7160 82 -77.8470 83 -77.8470 84 -75.9987 85 -75.9987 86 -77.9314 87 -77.9314 88 -75.9741 89 -75.9741 90 -77.9581 91 -77.9581 92 -76.1811 93 -76.1811 94 -78.1099 95 -78.1099 96 -75.7393 97 -75.7393 98 -78.0637 99 -78.0637 100 -75.8473 101 -75.8473 102 -77.9308 103 -77.9308 104 -76.3281 105 -76.3281 106 -77.7337 107 -77.7337 108 -75.6602 109 -75.6602 110 -77.4363 111 -77.4363 112 -76.6772 113 -78.4980 114 -79.0208 115 -78.2208 116 -76.2321 117 -76.4759 118 -77.5561 119 -77.5561 120 -80.2209 121 -80.2209 122 -77.7237 123 -77.7237 124 -76.3110 125 -76.3110 126 -78.1843 127 -78.1843 128 -76.5813 129 -76.5813 130 -78.8307 131 -78.8307 132 -77.1964 133 -77.1964 134 -80.6362 135 -80.6362 136 -77.8093 137 -77.8093 138 -79.6350 139 -77.8031 140 -77.2293 141 -40.0508 142 -40.1734 143 -39.3646 144 -39.3646 145 -39.2954 146 -39.2954 147 -39.7624 148 -39.7624 149 -39.1160 150 -39.1160 151 -43.2932 152 -43.1401 153 -43.2913 154 -43.2913 155 -43.5396 156 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energy: 3406448 Edisp (eV): -21.71927 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1298.63018 1298.63018 1298.63018 Ewald 355558.68911353718.55176************ 0.00000 -0.00000 598.37229 Hartree374830.31848374254.96522************ 0.00000 -0.00000 291.43016 E(xc) -5014.62005 -5021.35746 -5014.28670 0.00000 0.00000 2.75907 Local ************************715300.80480 -0.00000 -0.00000 -820.94283 n-local -1365.60906 -1385.31193 -1363.69680 0.00000 0.00000 -4.23709 augment 309.57340 339.02420 312.69482 0.00000 0.00000 -3.59799 Kinetic 20342.60595 20757.24188 20358.93691 -0.00000 -0.00000 -63.72419 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -23.53232 -26.41106 -22.66160 0.00000 0.00000 0.87322 ------------------------------------------------------------------------------------- Total -2.25543 -7.23828 -8.31048 0.00000 0.00000 0.93264 in kB -0.67942 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-0.003137 0.008152 0.003031 6.09124 14.26788 8.84551 0.000701 -0.015842 -0.008142 6.09124 1.78772 8.84551 0.000701 0.015842 -0.008142 6.94109 2.33194 17.32327 0.014862 -0.007389 0.033360 6.94109 13.72366 17.32327 0.014862 0.007389 0.033360 9.44879 9.94071 9.16677 0.001895 0.005589 -0.000595 9.44879 6.11489 9.16677 0.001895 -0.005589 -0.000595 5.79242 1.60642 16.52926 0.020184 -0.004423 0.008874 5.79242 14.44918 16.52926 0.020184 0.004423 0.008874 1.31314 9.77117 8.67788 0.001940 -0.001232 0.000775 1.31314 6.28443 8.67788 0.001940 0.001232 0.000775 9.28930 2.05145 13.89420 0.002941 -0.002758 0.006170 9.28930 14.00415 13.89420 0.002941 0.002758 0.006170 7.12173 2.22262 1.70582 -0.011056 -0.025237 -0.016120 7.12173 13.83298 1.70582 -0.011056 0.025237 -0.016120 6.19824 10.05074 11.96893 -0.000660 -0.001953 0.007260 6.19824 6.00486 11.96893 -0.000660 0.001953 0.007260 0.09594 3.21690 14.87096 -0.000804 -0.004824 0.001046 0.09594 12.83870 14.87096 -0.000804 0.004824 0.001046 6.72752 3.75659 1.38451 -0.016208 0.003681 -0.000116 6.72752 12.29901 1.38451 -0.016208 -0.003681 -0.000116 5.98752 11.26982 11.02808 0.001870 0.011136 0.007622 5.98752 4.78578 11.02808 0.001870 -0.011136 0.007622 5.71521 0.00000 3.79916 0.009517 0.000000 -0.027971 1.20622 0.00000 11.85879 -0.003865 0.000000 0.002963 4.65851 8.02780 13.79175 -0.001410 0.000000 -0.001370 4.39159 0.00000 4.65730 -0.023568 0.000000 -0.000300 2.64449 0.00000 11.10165 0.005668 0.000000 0.007502 3.30867 8.02780 14.62741 -0.000044 0.000000 -0.006269 7.99631 8.02780 1.53402 0.015227 0.000000 -0.008199 4.48376 8.02780 4.05365 0.003511 0.000000 -0.015283 5.53875 13.14733 4.35593 0.000426 0.003360 -0.003343 5.53875 2.90827 4.35593 0.000426 -0.003360 -0.003343 9.59921 0.00000 4.06476 -0.005926 0.000000 0.000168 7.07443 0.00000 11.85864 0.003456 0.000000 -0.002296 8.42767 8.02780 14.24925 0.011908 0.000000 -0.004444 3.36875 0.00000 14.13742 0.007364 0.000000 -0.009483 3.40764 0.00000 1.25320 -0.008409 0.000000 0.007079 2.38047 8.02780 11.68160 0.012001 0.000000 0.006175 4.42824 4.99572 14.24401 -0.001270 -0.005289 -0.002051 4.42824 11.05988 14.24401 -0.001270 0.005289 -0.002051 2.75709 5.03223 2.01275 0.000052 0.005230 -0.000820 2.75709 11.02337 2.01275 0.000052 -0.005230 -0.000820 1.63428 12.85930 12.03056 -0.006301 -0.001334 0.002100 1.63428 3.19630 12.03056 -0.006301 0.001334 0.002100 1.22793 8.02780 3.36337 0.002997 0.000000 0.000435 7.45754 8.02780 4.97185 0.010855 0.000000 0.001333 2.71687 14.13517 3.68158 0.001430 -0.004580 -0.000620 2.71687 1.92043 3.68158 0.001430 0.004580 -0.000620 0.18103 0.00000 13.52743 -0.006884 0.000000 -0.001808 6.47181 0.00000 1.94349 0.003080 0.000000 0.008124 5.63186 8.02780 11.92356 0.003762 0.000000 0.002588 6.37949 0.00000 14.95214 0.009980 0.000000 0.000406 0.39755 0.00000 0.94826 0.009382 0.000000 0.008046 8.96307 8.02780 10.36687 -0.002236 0.000000 -0.001477 1.54838 6.22795 14.07169 -0.002273 0.001219 -0.000176 1.54838 9.82765 14.07169 -0.002273 -0.001219 -0.000176 5.60540 5.91329 1.29110 0.001707 0.004202 -0.001131 5.60540 10.14231 1.29110 0.001707 -0.004202 -0.001131 4.39901 14.25248 11.42969 -0.001098 0.004082 -0.002502 4.39901 1.80312 11.42969 -0.001098 -0.004082 -0.002502 ----------------------------------------------------------------------------------- total drift: 0.044950 0.000000 -0.010056 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1149337911 eV energy without entropy= -1367.0806380914 energy(sigma->0) = -1367.09778594 d Force = 0.4356206E-03[-0.263E-04, 0.897E-03] d Energy = 0.4442041E-03-0.858E-05 d Force = 0.6629175E+00[ 0.662E+00, 0.663E+00] d Ewald = 0.6629172E+00 0.247E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.9013418E-03 (-0.3078489E-01) number of electron 1120.0000001 magnetization augmentation part 69.9565612 magnetization free energy = -0.134539657208E+04 energy without entropy= -0.134536172595E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1265823E-02 (-0.8684472E-03) number of electron 1120.0000001 magnetization augmentation part 69.9896376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3590 0.3590 free energy = -0.134539783791E+04 energy without entropy= -0.134537005166E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1328885E-03 (-0.1280770E-03) number of electron 1120.0000001 magnetization augmentation part 69.9256426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5705 0.9994 0.1416 free energy = -0.134539797080E+04 energy without entropy= -0.134535742828E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.8206963E-03 (-0.3550003E-04) number of electron 1120.0000001 magnetization augmentation part 69.9667200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7057 1.3003 0.6799 0.1371 free energy = -0.134539715010E+04 energy without entropy= -0.134536434169E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1307373E-05 (-0.8858803E-04) number of electron 1120.0000001 magnetization augmentation part 69.9611844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8658 2.0225 0.9184 0.1370 0.3855 free energy = -0.134539714879E+04 energy without entropy= -0.134536323402E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.2447210E-04 (-0.4835762E-04) number of electron 1120.0000001 magnetization augmentation part 69.9596081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9232 2.2745 0.9233 0.9233 0.1371 0.3576 free energy = -0.134539712432E+04 energy without entropy= -0.134536285979E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.2826579E-05 (-0.4195157E-05) number of electron 1120.0000001 magnetization augmentation part 69.9596081 magnetization free energy = -0.134539712149E+04 energy without entropy= -0.134536319197E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1369 2 -39.9792 3 -39.8829 4 -39.8829 5 -44.3325 6 -44.3325 7 -42.9812 8 -42.9812 9 -42.9013 10 -42.9088 11 -41.4903 12 -41.4903 13 -39.9409 14 -39.9409 15 -42.8205 16 -42.8205 17 -94.8993 18 -94.8993 19 -94.9090 20 -94.9090 21 -99.5671 22 -99.5671 23 -99.0771 24 -99.0771 25 -96.5348 26 -96.5348 27 -98.3747 28 -98.3747 29 -96.1743 30 -96.1743 31 -98.2265 32 -98.2265 33 -74.7453 34 -74.7453 35 -74.7135 36 -74.7135 37 -74.6546 38 -74.6546 39 -74.7771 40 -74.7771 41 -74.8449 42 -74.8449 43 -74.6198 44 -74.6198 45 -74.0644 46 -74.0644 47 -74.0560 48 -74.0560 49 -76.2016 50 -75.8561 51 -75.8561 52 -76.1007 53 -76.1007 54 -78.6690 55 -78.6690 56 -79.0549 57 -79.0549 58 -78.9790 59 -78.9790 60 -79.1860 61 -79.1860 62 -78.6675 63 -78.6675 64 -78.6971 65 -78.6971 66 -79.4037 67 -79.4037 68 -78.5459 69 -78.5459 70 -79.3495 71 -80.3402 72 -80.3402 73 -79.3016 74 -79.3016 75 -79.3285 76 -79.3285 77 -80.0416 78 -80.0416 79 -79.2567 80 -75.7119 81 -75.7119 82 -77.8468 83 -77.8468 84 -75.9969 85 -75.9969 86 -77.9313 87 -77.9313 88 -75.9674 89 -75.9674 90 -77.9595 91 -77.9595 92 -76.1794 93 -76.1794 94 -78.1086 95 -78.1086 96 -75.7388 97 -75.7388 98 -78.0644 99 -78.0644 100 -75.8460 101 -75.8460 102 -77.9293 103 -77.9293 104 -76.3271 105 -76.3271 106 -77.7335 107 -77.7335 108 -75.6596 109 -75.6596 110 -77.4381 111 -77.4381 112 -76.6736 113 -78.4977 114 -79.0166 115 -78.2165 116 -76.2325 117 -76.4751 118 -77.5559 119 -77.5559 120 -80.2203 121 -80.2203 122 -77.7243 123 -77.7243 124 -76.3105 125 -76.3105 126 -78.1869 127 -78.1869 128 -76.5808 129 -76.5808 130 -78.8304 131 -78.8304 132 -77.1931 133 -77.1931 134 -80.6339 135 -80.6339 136 -77.8105 137 -77.8105 138 -79.6342 139 -77.8034 140 -77.2282 141 -40.0466 142 -40.1821 143 -39.3601 144 -39.3601 145 -39.2908 146 -39.2908 147 -39.7571 148 -39.7571 149 -39.1058 150 -39.1058 151 -43.2912 152 -43.1330 153 -43.3006 154 -43.3006 155 -43.5418 156 -43.5418 157 -43.1054 158 -43.1054 159 -42.8949 160 -42.8949 161 -42.9652 162 -42.9652 163 -43.0944 164 -43.0944 165 -43.5807 166 -43.5807 167 -42.8592 168 -42.8592 169 -43.0661 170 -43.1465 171 -40.5357 172 -41.6123 173 -40.5551 174 -42.5007 175 -42.5980 176 -40.7584 177 -39.8513 178 -40.2827 179 -42.9125 180 -42.5480 181 -40.1865 182 -40.3646 183 -40.8851 184 -40.8851 185 -43.1930 186 -43.1930 187 -40.6216 188 -40.6216 189 -40.9372 190 -40.9372 191 -43.3562 192 -43.3562 193 -41.4977 194 -41.4977 195 -40.0209 196 -40.0209 197 -41.1866 198 -41.1866 199 -39.8772 200 -39.8772 201 -41.8357 202 -41.8357 203 -40.1666 204 -40.1666 205 -42.3052 206 -42.3052 207 -40.3733 208 -40.3733 209 -42.0819 210 -42.0819 211 -40.8132 212 -40.8132 213 -43.8791 214 -43.8791 215 -41.2393 216 -41.2393 217 -39.9998 218 -39.9998 219 -44.1024 220 -44.1024 221 -41.4724 222 -41.4724 223 -42.9019 224 -40.9977 225 -40.9795 226 -43.4877 227 -41.4393 228 -40.9294 229 -41.1233 230 -39.9816 231 -39.8521 232 -39.8521 233 -40.0997 234 -38.1410 235 -37.5442 236 -37.0521 237 -40.5389 238 -37.9956 239 -37.0463 240 -37.0463 241 -40.6138 242 -40.6138 243 -37.6509 244 -37.6509 245 -98.6303 246 -98.3133 247 -98.1387 248 -98.1387 249 -96.0920 250 -98.1003 251 -96.4602 252 -95.6868 253 -97.4354 254 -96.4332 255 -95.5340 256 -95.5340 257 -98.1790 258 -98.1790 259 -95.9150 260 -95.9150 E-fermi : -0.6540 XC(G=0): -5.2790 alpha+bet : -4.4302 Fermi energy: -0.6540054154 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8229 2.00000 2 -33.3275 2.00000 3 -33.3274 2.00000 4 -33.2486 2.00000 5 -32.8141 2.00000 6 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-0.003756 -0.009698 0.013003 6.33172 5.02529 11.91326 -0.003756 0.009698 0.013003 5.36626 0.00000 4.73793 -0.001103 0.000000 0.010201 1.67209 0.00000 10.97222 -0.003293 0.000000 0.009614 4.28635 8.02780 14.70379 0.010421 0.000000 -0.006998 4.23645 0.00000 19.71704 0.008154 0.000000 -0.012563 5.06789 0.00000 18.39417 -0.000009 0.000000 -0.014768 3.20366 5.37228 19.16840 0.005286 -0.001337 -0.003533 3.20366 10.68332 19.16840 0.005286 0.001337 -0.003533 4.68469 6.04771 19.23626 0.005828 -0.005715 -0.000869 4.68469 10.00789 19.23626 0.005828 0.005715 -0.000869 8.18812 2.59997 19.23479 0.007175 0.007439 0.015777 8.18812 13.45563 19.23479 0.007175 -0.007439 0.015777 0.00845 1.87742 18.93974 0.025512 -0.004794 -0.006710 0.00845 14.17818 18.93974 0.025512 0.004794 -0.006710 1.54779 8.02780 6.02765 -0.004017 0.000000 0.005007 0.83910 8.02780 7.42406 0.003833 0.000000 -0.010770 6.90606 10.38727 2.69139 0.001866 0.009230 -0.004682 6.90606 5.66833 2.69139 0.001866 -0.009230 -0.004682 7.74011 9.77061 3.93775 0.003981 0.011907 -0.000009 7.74011 6.28499 3.93775 0.003981 -0.011907 -0.000009 2.56829 13.63056 6.36530 -0.011229 0.005621 0.000787 2.56829 2.42504 6.36530 -0.011229 -0.005621 0.000787 1.22169 14.32149 6.81251 0.002486 0.003444 -0.004501 1.22169 1.73411 6.81251 0.002486 -0.003444 -0.004501 8.02891 10.47734 7.33210 -0.001440 -0.004604 -0.001807 8.02891 5.57826 7.33210 -0.001440 0.004604 -0.001807 6.87064 9.68016 6.62641 -0.021201 -0.000755 0.001034 6.87064 6.37544 6.62641 -0.021201 0.000755 0.001034 0.73294 10.05491 3.90419 -0.010218 -0.001981 -0.008563 0.73294 6.00069 3.90419 -0.010218 0.001981 -0.008563 1.26081 11.20229 4.83982 0.010151 0.007426 0.009292 1.26081 4.85331 4.83982 0.010151 -0.007426 0.009292 2.45110 8.02780 1.63291 0.005322 0.000000 -0.012445 3.74166 8.02780 0.71283 0.019311 0.000000 0.002389 0.26608 0.00000 16.02086 -0.013290 0.000000 0.014714 5.50890 8.02780 9.82237 0.001274 0.000000 0.001840 9.12544 0.00000 17.40720 -0.000560 0.000000 0.004593 6.41356 8.02780 8.55482 -0.007284 0.000000 -0.000826 6.22847 0.00000 6.27729 -0.005684 0.000000 0.006049 1.07483 0.00000 9.61346 0.014232 0.000000 0.004315 4.97050 8.02780 16.31305 -0.008644 0.000000 0.003147 9.06348 8.02780 19.85429 -0.001385 0.000000 0.000456 5.74983 0.00000 7.75491 -0.000064 0.000000 -0.009560 1.58991 0.00000 8.12350 0.006877 0.000000 0.005410 4.44939 8.02780 17.79493 -0.003050 0.000000 -0.004650 0.33259 8.02780 18.55355 -0.004398 0.000000 0.003002 5.63170 2.48886 12.89421 -0.000570 0.002797 -0.002325 5.63170 13.56674 12.89421 -0.000570 -0.002797 -0.002325 1.32236 2.59517 2.53218 -0.001192 -0.000915 -0.005489 1.32236 13.46043 2.53218 -0.001192 0.000915 -0.005489 0.26838 10.38035 12.79095 -0.000809 -0.000172 0.000364 0.26838 5.67525 12.79095 -0.000809 0.000172 0.000364 6.41306 1.96337 14.17119 -0.001051 0.003631 0.002560 6.41306 14.09223 14.17119 -0.001051 -0.003631 0.002560 0.31545 2.14120 1.42113 0.005405 0.003136 0.003618 0.31545 13.91440 1.42113 0.005405 -0.003136 0.003618 8.90829 9.95794 11.58541 -0.002468 -0.000284 -0.005376 8.90829 6.09766 11.58541 -0.002468 0.000284 -0.005376 1.25992 5.95720 16.32284 0.010433 0.000860 -0.005760 1.25992 10.09840 16.32284 0.010433 -0.000860 -0.005760 4.73148 13.86216 9.46345 -0.009851 -0.009607 -0.007343 4.73148 2.19344 9.46345 -0.009851 0.009607 -0.007343 9.54134 6.41392 17.01967 0.000621 -0.007671 0.005500 9.54134 9.64168 17.01967 0.000621 0.007671 0.005500 6.09141 14.26721 8.84551 0.004751 -0.011533 -0.008482 6.09141 1.78839 8.84551 0.004751 0.011533 -0.008482 6.94209 2.33166 17.32490 0.015038 -0.007416 0.033280 6.94209 13.72394 17.32490 0.015038 0.007416 0.033280 9.44879 9.94101 9.16694 0.003756 0.005965 -0.004675 9.44879 6.11459 9.16694 0.003756 -0.005965 -0.004675 5.79333 1.60653 16.53016 0.023483 0.000386 0.015081 5.79333 14.44907 16.53016 0.023483 -0.000386 0.015081 1.31312 9.77136 8.67801 -0.000833 -0.001875 -0.001896 1.31312 6.28424 8.67801 -0.000833 0.001875 -0.001896 9.28932 2.05112 13.89428 0.003213 0.003896 0.007704 9.28932 14.00448 13.89428 0.003213 -0.003896 0.007704 7.12140 2.22197 1.70528 -0.006597 -0.004336 -0.007922 7.12140 13.83363 1.70528 -0.006597 0.004336 -0.007922 6.19808 10.05065 11.96895 -0.000094 -0.004820 0.009689 6.19808 6.00495 11.96895 -0.000094 0.004820 0.009689 0.09587 3.21697 14.87129 -0.001737 -0.007237 -0.004139 0.09587 12.83863 14.87129 -0.001737 0.007237 -0.004139 6.72703 3.75669 1.38490 -0.003240 -0.008317 0.013197 6.72703 12.29891 1.38490 -0.003240 0.008317 0.013197 5.98776 11.26997 11.02889 -0.000146 0.013752 0.001800 5.98776 4.78563 11.02889 -0.000146 -0.013752 0.001800 5.71523 0.00000 3.79903 0.002196 0.000000 0.000334 1.20618 0.00000 11.85902 -0.007202 0.000000 0.006812 4.65871 8.02780 13.79131 -0.000822 0.000000 -0.004170 4.39126 0.00000 4.65735 -0.008772 0.000000 0.003899 2.64440 0.00000 11.10212 0.007460 0.000000 0.006786 3.30885 8.02780 14.62725 0.002136 0.000000 -0.007049 7.99706 8.02780 1.53364 0.013886 0.000000 -0.006924 4.48389 8.02780 4.05282 0.003303 0.000000 -0.013145 5.53872 13.14739 4.35580 -0.000319 0.004005 -0.003496 5.53872 2.90821 4.35580 -0.000319 -0.004005 -0.003496 9.59891 0.00000 4.06482 -0.006014 0.000000 0.001722 7.07464 0.00000 11.85857 0.001885 0.000000 -0.002970 8.42838 8.02780 14.24876 0.009977 0.000000 -0.002038 3.36914 0.00000 14.13696 0.006899 0.000000 -0.006761 3.40705 0.00000 1.25357 -0.006581 0.000000 0.007332 2.38108 8.02780 11.68188 0.011570 0.000000 0.005641 4.42822 4.99540 14.24403 -0.001129 -0.004576 -0.001966 4.42822 11.06020 14.24403 -0.001129 0.004576 -0.001966 2.75708 5.03250 2.01282 0.000018 0.005338 -0.000619 2.75708 11.02310 2.01282 0.000018 -0.005338 -0.000619 1.63392 12.85924 12.03075 -0.004862 -0.000798 0.001799 1.63392 3.19636 12.03075 -0.004862 0.000798 0.001799 1.22803 8.02780 3.36340 0.002991 0.000000 0.001478 7.45820 8.02780 4.97201 0.007968 0.000000 0.000386 2.71696 14.13496 3.68149 0.000614 -0.003999 -0.000448 2.71696 1.92064 3.68149 0.000614 0.003999 -0.000448 0.18055 0.00000 13.52732 -0.004514 0.000000 -0.000344 6.47199 0.00000 1.94398 0.002200 0.000000 0.009123 5.63199 8.02780 11.92377 0.004785 0.000000 0.001396 6.38000 0.00000 14.95208 0.007808 0.000000 0.001611 0.39812 0.00000 0.94868 0.006853 0.000000 0.007156 8.96299 8.02780 10.36665 -0.002594 0.000000 -0.000237 1.54826 6.22800 14.07170 -0.002713 0.001302 -0.001927 1.54826 9.82760 14.07170 -0.002713 -0.001302 -0.001927 5.60539 5.91354 1.29085 0.000624 0.003373 -0.000574 5.60539 10.14206 1.29085 0.000624 -0.003373 -0.000574 4.39883 14.25272 11.42965 -0.001396 0.003418 -0.003559 4.39883 1.80288 11.42965 -0.001396 -0.003418 -0.003559 ----------------------------------------------------------------------------------- total drift: 0.035689 0.000000 -0.022732 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1165807185 eV energy without entropy= -1367.0826511982 energy(sigma->0) = -1367.09961596 d Force = 0.1653937E-02[ 0.111E-02, 0.220E-02] d Energy = 0.1646927E-02 0.701E-05 d Force =-0.1059882E+01[-0.106E+01,-0.106E+01] d Ewald =-0.1059883E+01 0.984E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001647 1 .order -0.001654 -0.002198 -0.001110 (g-gl).g = 0.729E-02 g.g = 0.725E-02 gl.gl = 0.675E-02 g(Force) = 0.725E-02 g(Stress)= 0.000E+00 ortho =-0.817E-04 gamma = 1.08018 trial = 0.30700 opt step = 0.62000 (harmonic = 0.62000) maximal distance =0.00329744 next E = -1367.117153 (d E = -0.00222) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.2126026E-03 (-0.3202003E-01) number of electron 1120.0000000 magnetization augmentation part 69.9533957 magnetization free energy = -0.134539691172E+04 energy without entropy= -0.134536202656E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1358674E-02 (-0.9011609E-03) number of electron 1120.0000000 magnetization augmentation part 69.9879994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3513 0.3513 free energy = -0.134539827039E+04 energy without entropy= -0.134537080328E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.7356695E-04 (-0.1293708E-03) number of electron 1120.0000000 magnetization augmentation part 69.9227111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5751 1.0083 0.1419 free energy = -0.134539834396E+04 energy without entropy= -0.134535780972E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.8254117E-03 (-0.3453543E-04) number of electron 1120.0000000 magnetization augmentation part 69.9639400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7250 1.3226 0.7149 0.1375 free energy = -0.134539751855E+04 energy without entropy= -0.134536475318E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3099121E-05 (-0.9123326E-04) number of electron 1120.0000000 magnetization augmentation part 69.9580332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8802 2.0654 0.9348 0.1374 0.3831 free energy = -0.134539752165E+04 energy without entropy= -0.134536357597E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2913778E-04 (-0.5258665E-04) number of electron 1120.0000000 magnetization augmentation part 69.9565046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9231 2.2730 0.9241 0.9241 0.1375 0.3569 free energy = -0.134539749251E+04 energy without entropy= -0.134536320655E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.3170033E-05 (-0.4175764E-05) number of electron 1120.0000000 magnetization augmentation part 69.9565046 magnetization free energy = -0.134539748934E+04 energy without entropy= -0.134536357334E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1394 2 -39.9777 3 -39.8807 4 -39.8807 5 -44.3336 6 -44.3336 7 -42.9829 8 -42.9829 9 -42.8980 10 -42.9086 11 -41.4906 12 -41.4906 13 -39.9388 14 -39.9388 15 -42.8209 16 -42.8209 17 -94.9030 18 -94.9030 19 -94.9086 20 -94.9086 21 -99.5677 22 -99.5677 23 -99.0772 24 -99.0772 25 -96.5316 26 -96.5316 27 -98.3749 28 -98.3749 29 -96.1719 30 -96.1719 31 -98.2273 32 -98.2273 33 -74.7445 34 -74.7445 35 -74.7143 36 -74.7143 37 -74.6570 38 -74.6570 39 -74.7860 40 -74.7860 41 -74.8424 42 -74.8424 43 -74.6176 44 -74.6176 45 -74.0626 46 -74.0626 47 -74.0591 48 -74.0591 49 -76.2017 50 -75.8547 51 -75.8547 52 -76.0979 53 -76.0979 54 -78.6708 55 -78.6708 56 -79.0551 57 -79.0551 58 -78.9840 59 -78.9840 60 -79.1813 61 -79.1813 62 -78.6684 63 -78.6684 64 -78.6972 65 -78.6972 66 -79.4053 67 -79.4053 68 -78.5454 69 -78.5454 70 -79.3475 71 -80.3438 72 -80.3438 73 -79.2998 74 -79.2998 75 -79.3307 76 -79.3307 77 -80.0430 78 -80.0430 79 -79.2571 80 -75.7080 81 -75.7080 82 -77.8474 83 -77.8474 84 -75.9950 85 -75.9950 86 -77.9312 87 -77.9312 88 -75.9601 89 -75.9601 90 -77.9608 91 -77.9608 92 -76.1784 93 -76.1784 94 -78.1077 95 -78.1077 96 -75.7378 97 -75.7378 98 -78.0648 99 -78.0648 100 -75.8441 101 -75.8441 102 -77.9278 103 -77.9278 104 -76.3260 105 -76.3260 106 -77.7331 107 -77.7331 108 -75.6585 109 -75.6585 110 -77.4404 111 -77.4404 112 -76.6695 113 -78.4976 114 -79.0126 115 -78.2123 116 -76.2328 117 -76.4751 118 -77.5554 119 -77.5554 120 -80.2199 121 -80.2199 122 -77.7251 123 -77.7251 124 -76.3101 125 -76.3101 126 -78.1895 127 -78.1895 128 -76.5795 129 -76.5795 130 -78.8304 131 -78.8304 132 -77.1901 133 -77.1901 134 -80.6318 135 -80.6318 136 -77.8115 137 -77.8115 138 -79.6336 139 -77.8037 140 -77.2273 141 -40.0414 142 -40.1906 143 -39.3553 144 -39.3553 145 -39.2854 146 -39.2854 147 -39.7509 148 -39.7509 149 -39.0947 150 -39.0947 151 -43.2898 152 -43.1263 153 -43.3102 154 -43.3102 155 -43.5441 156 -43.5441 157 -43.1018 158 -43.1018 159 -42.8881 160 -42.8881 161 -42.9691 162 -42.9691 163 -43.0966 164 -43.0966 165 -43.5844 166 -43.5844 167 -42.8575 168 -42.8575 169 -43.0717 170 -43.1404 171 -40.5252 172 -41.6122 173 -40.5578 174 -42.5033 175 -42.5880 176 -40.7516 177 -39.8474 178 -40.2823 179 -42.9084 180 -42.5420 181 -40.1907 182 -40.3640 183 -40.8865 184 -40.8865 185 -43.1921 186 -43.1921 187 -40.6203 188 -40.6203 189 -40.9380 190 -40.9380 191 -43.3525 192 -43.3525 193 -41.4982 194 -41.4982 195 -40.0215 196 -40.0215 197 -41.1945 198 -41.1945 199 -39.8757 200 -39.8757 201 -41.8378 202 -41.8378 203 -40.1640 204 -40.1640 205 -42.3038 206 -42.3038 207 -40.3703 208 -40.3703 209 -42.0807 210 -42.0807 211 -40.8088 212 -40.8088 213 -43.8715 214 -43.8715 215 -41.2403 216 -41.2403 217 -39.9941 218 -39.9941 219 -44.0946 220 -44.0946 221 -41.4748 222 -41.4748 223 -42.8924 224 -40.9988 225 -40.9794 226 -43.4830 227 -41.4389 228 -40.9286 229 -41.1228 230 -39.9837 231 -39.8529 232 -39.8529 233 -40.0998 234 -38.1386 235 -37.5450 236 -37.0532 237 -40.5389 238 -37.9961 239 -37.0437 240 -37.0437 241 -40.6137 242 -40.6137 243 -37.6500 244 -37.6500 245 -98.6294 246 -98.3131 247 -98.1392 248 -98.1392 249 -96.0909 250 -98.1032 251 -96.4605 252 -95.6850 253 -97.4376 254 -96.4326 255 -95.5344 256 -95.5344 257 -98.1778 258 -98.1778 259 -95.9127 260 -95.9127 E-fermi : -0.6545 XC(G=0): -5.2758 alpha+bet : -4.4302 Fermi energy: -0.6545375563 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8223 2.00000 2 -33.3274 2.00000 3 -33.3273 2.00000 4 -33.2488 2.00000 5 -32.8142 2.00000 6 -32.7110 2.00000 7 -32.5916 2.00000 8 -32.5913 2.00000 9 -30.8561 2.00000 10 -30.7268 2.00000 11 -30.3764 2.00000 12 -30.3763 2.00000 13 -30.2703 2.00000 14 -29.7921 2.00000 15 -29.7780 2.00000 16 -29.7778 2.00000 17 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1.26015 5.95761 16.32244 0.014889 -0.002426 -0.009693 1.26015 10.09799 16.32244 0.014889 0.002426 -0.009693 4.73178 13.86183 9.46254 -0.021018 -0.009387 0.008415 4.73178 2.19377 9.46254 -0.021018 0.009387 0.008415 9.54180 6.41315 17.01972 0.004656 -0.007213 0.008047 9.54180 9.64245 17.01972 0.004656 0.007213 0.008047 6.09157 14.26651 8.84551 0.008896 -0.007199 -0.008661 6.09157 1.78909 8.84551 0.008896 0.007199 -0.008661 6.94310 2.33138 17.32657 0.015081 -0.007305 0.033399 6.94310 13.72422 17.32657 0.015081 0.007305 0.033399 9.44879 9.94132 9.16711 0.005724 0.006393 -0.008848 9.44879 6.11428 9.16711 0.005724 -0.006393 -0.008848 5.79426 1.60665 16.53109 0.026741 0.005145 0.021384 5.79426 14.44895 16.53109 0.026741 -0.005145 0.021384 1.31310 9.77156 8.67814 -0.003671 -0.002432 -0.004557 1.31310 6.28404 8.67814 -0.003671 0.002432 -0.004557 9.28935 2.05079 13.89436 0.003502 0.010778 0.009332 9.28935 14.00481 13.89436 0.003502 -0.010778 0.009332 7.12106 2.22131 1.70473 -0.002172 0.016462 0.000176 7.12106 13.83429 1.70473 -0.002172 -0.016462 0.000176 6.19791 10.05055 11.96898 0.000526 -0.007690 0.012203 6.19791 6.00505 11.96898 0.000526 0.007690 0.012203 0.09580 3.21705 14.87163 -0.002839 -0.009723 -0.009285 0.09580 12.83855 14.87163 -0.002839 0.009723 -0.009285 6.72653 3.75679 1.38529 0.009533 -0.020337 0.026227 6.72653 12.29881 1.38529 0.009533 0.020337 0.026227 5.98801 11.27012 11.02970 -0.002164 0.016517 -0.003898 5.98801 4.78548 11.02970 -0.002164 -0.016517 -0.003898 5.71525 0.00000 3.79890 -0.005171 0.000000 0.029020 1.20613 0.00000 11.85926 -0.010580 0.000000 0.010734 4.65890 8.02780 13.79087 -0.000281 0.000000 -0.006842 4.39092 0.00000 4.65740 0.006014 0.000000 0.008259 2.64431 0.00000 11.10259 0.009226 0.000000 0.006012 3.30903 8.02780 14.62708 0.004435 0.000000 -0.007797 7.99783 8.02780 1.53325 0.012768 0.000000 -0.006350 4.48402 8.02780 4.05198 0.004052 0.000000 -0.012647 5.53870 13.14746 4.35566 -0.001073 0.004322 -0.003911 5.53870 2.90814 4.35566 -0.001073 -0.004322 -0.003911 9.59860 0.00000 4.06489 -0.005771 0.000000 0.003528 7.07485 0.00000 11.85850 0.000431 0.000000 -0.002933 8.42911 8.02780 14.24825 0.007616 0.000000 -0.000431 3.36953 0.00000 14.13648 0.006259 0.000000 -0.004538 3.40645 0.00000 1.25395 -0.004509 0.000000 0.006804 2.38170 8.02780 11.68217 0.010662 0.000000 0.005073 4.42821 4.99508 14.24405 -0.001114 -0.003275 -0.001106 4.42821 11.06052 14.24405 -0.001114 0.003275 -0.001106 2.75707 5.03278 2.01290 0.000375 0.005567 -0.001261 2.75707 11.02282 2.01290 0.000375 -0.005567 -0.001261 1.63355 12.85918 12.03095 -0.003274 -0.000619 0.001233 1.63355 3.19642 12.03095 -0.003274 0.000619 0.001233 1.22813 8.02780 3.36343 0.002710 0.000000 0.002240 7.45888 8.02780 4.97218 0.005693 0.000000 -0.000170 2.71704 14.13474 3.68140 0.000133 -0.003410 -0.000516 2.71704 1.92086 3.68140 0.000133 0.003410 -0.000516 0.18006 0.00000 13.52720 -0.002786 0.000000 0.001182 6.47218 0.00000 1.94447 0.001466 0.000000 0.008971 5.63212 8.02780 11.92398 0.005498 0.000000 -0.000606 6.38051 0.00000 14.95202 0.007123 0.000000 0.002779 0.39871 0.00000 0.94910 0.004199 0.000000 0.006237 8.96292 8.02780 10.36643 -0.002164 0.000000 0.001895 1.54814 6.22805 14.07171 -0.002864 0.001197 -0.003004 1.54814 9.82755 14.07171 -0.002864 -0.001197 -0.003004 5.60537 5.91379 1.29059 -0.000349 0.002229 -0.000414 5.60537 10.14181 1.29059 -0.000349 -0.002229 -0.000414 4.39865 14.25298 11.42962 -0.000427 0.002517 -0.003819 4.39865 1.80262 11.42962 -0.000427 -0.002517 -0.003819 ----------------------------------------------------------------------------------- total drift: 0.022521 0.000000 -0.041699 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1171399111 eV energy without entropy= -1367.0832239169 energy(sigma->0) = -1367.10018191 d Force = 0.5660996E-03[ 0.751E-06, 0.113E-02] d Energy = 0.5591925E-03 0.691E-05 d Force =-0.1081444E+01[-0.108E+01,-0.108E+01] d Ewald =-0.1081443E+01-0.133E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8147572E-03 (-0.3821630E-01) number of electron 1119.9999999 magnetization augmentation part 69.9604606 magnetization free energy = -0.134539830727E+04 energy without entropy= -0.134536482400E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1000764E-02 (-0.1102825E-02) number of electron 1119.9999999 magnetization augmentation part 69.9445110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6213 0.6213 free energy = -0.134539930803E+04 energy without entropy= -0.134536262015E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1208773E-02 (-0.4398005E-03) number of electron 1119.9999999 magnetization augmentation part 69.9994863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5483 0.9359 0.1608 free energy = -0.134540051680E+04 energy without entropy= -0.134537608243E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1416696E-02 (-0.4103337E-04) number of electron 1119.9999999 magnetization augmentation part 69.9550683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5531 1.0879 0.4121 0.1592 free energy = -0.134539910011E+04 energy without entropy= -0.134536453965E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.8060325E-04 (-0.1664094E-03) number of electron 1119.9999999 magnetization augmentation part 69.9623446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8209 1.8576 0.9428 0.3276 0.1555 free energy = -0.134539901950E+04 energy without entropy= -0.134536592359E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.1291106E-04 (-0.1200907E-04) number of electron 1119.9999999 magnetization augmentation part 69.9566888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9180 2.2887 0.9022 0.9022 0.3421 0.1551 free energy = -0.134539900659E+04 energy without entropy= -0.134536473548E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.4235262E-05 (-0.3997560E-05) number of electron 1119.9999999 magnetization augmentation part 69.9566888 magnetization free energy = -0.134539900236E+04 energy without entropy= -0.134536519249E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1302 2 -39.9779 3 -39.8812 4 -39.8812 5 -44.3345 6 -44.3345 7 -42.9869 8 -42.9869 9 -42.8962 10 -42.9098 11 -41.4896 12 -41.4896 13 -39.9360 14 -39.9360 15 -42.8206 16 -42.8206 17 -94.9004 18 -94.9004 19 -94.9106 20 -94.9106 21 -99.5683 22 -99.5683 23 -99.0776 24 -99.0776 25 -96.5256 26 -96.5256 27 -98.3755 28 -98.3755 29 -96.1701 30 -96.1701 31 -98.2287 32 -98.2287 33 -74.7459 34 -74.7459 35 -74.7094 36 -74.7094 37 -74.6555 38 -74.6555 39 -74.7748 40 -74.7748 41 -74.8432 42 -74.8432 43 -74.6221 44 -74.6221 45 -74.0681 46 -74.0681 47 -74.0590 48 -74.0590 49 -76.2036 50 -75.8515 51 -75.8515 52 -76.0954 53 -76.0954 54 -78.6687 55 -78.6687 56 -79.0563 57 -79.0563 58 -78.9823 59 -78.9823 60 -79.1859 61 -79.1859 62 -78.6708 63 -78.6708 64 -78.7015 65 -78.7015 66 -79.4036 67 -79.4036 68 -78.5448 69 -78.5448 70 -79.3485 71 -80.3458 72 -80.3458 73 -79.3022 74 -79.3022 75 -79.3317 76 -79.3317 77 -80.0432 78 -80.0432 79 -79.2586 80 -75.7092 81 -75.7092 82 -77.8527 83 -77.8527 84 -75.9864 85 -75.9864 86 -77.9311 87 -77.9311 88 -75.9576 89 -75.9576 90 -77.9625 91 -77.9625 92 -76.1727 93 -76.1727 94 -78.1055 95 -78.1055 96 -75.7361 97 -75.7361 98 -78.0638 99 -78.0638 100 -75.8415 101 -75.8415 102 -77.9281 103 -77.9281 104 -76.3214 105 -76.3214 106 -77.7356 107 -77.7356 108 -75.6563 109 -75.6563 110 -77.4400 111 -77.4400 112 -76.6674 113 -78.4969 114 -79.0101 115 -78.2110 116 -76.2288 117 -76.4709 118 -77.5541 119 -77.5541 120 -80.2215 121 -80.2215 122 -77.7247 123 -77.7247 124 -76.3076 125 -76.3076 126 -78.1904 127 -78.1904 128 -76.5790 129 -76.5790 130 -78.8314 131 -78.8314 132 -77.1874 133 -77.1874 134 -80.6326 135 -80.6326 136 -77.8106 137 -77.8106 138 -79.6335 139 -77.8034 140 -77.2244 141 -40.0468 142 -40.1853 143 -39.3558 144 -39.3558 145 -39.2811 146 -39.2811 147 -39.7500 148 -39.7500 149 -39.0874 150 -39.0874 151 -43.2916 152 -43.1296 153 -43.3125 154 -43.3125 155 -43.5492 156 -43.5492 157 -43.1067 158 -43.1067 159 -42.8912 160 -42.8912 161 -42.9698 162 -42.9698 163 -43.0972 164 -43.0972 165 -43.5841 166 -43.5841 167 -42.8563 168 -42.8563 169 -43.0765 170 -43.1373 171 -40.5288 172 -41.6105 173 -40.5516 174 -42.5038 175 -42.5881 176 -40.7478 177 -39.8456 178 -40.2791 179 -42.9082 180 -42.5402 181 -40.1852 182 -40.3615 183 -40.8854 184 -40.8854 185 -43.1925 186 -43.1925 187 -40.6192 188 -40.6192 189 -40.9364 190 -40.9364 191 -43.3558 192 -43.3558 193 -41.4967 194 -41.4967 195 -40.0187 196 -40.0187 197 -41.1954 198 -41.1954 199 -39.8734 200 -39.8734 201 -41.8407 202 -41.8407 203 -40.1618 204 -40.1618 205 -42.3059 206 -42.3059 207 -40.3718 208 -40.3718 209 -42.0804 210 -42.0804 211 -40.8071 212 -40.8071 213 -43.8718 214 -43.8718 215 -41.2397 216 -41.2397 217 -39.9898 218 -39.9898 219 -44.0989 220 -44.0989 221 -41.4722 222 -41.4722 223 -42.8922 224 -40.9974 225 -40.9772 226 -43.4824 227 -41.4366 228 -40.9254 229 -41.1230 230 -39.9867 231 -39.8526 232 -39.8526 233 -40.1017 234 -38.1369 235 -37.5435 236 -37.0532 237 -40.5394 238 -37.9947 239 -37.0414 240 -37.0414 241 -40.6145 242 -40.6145 243 -37.6494 244 -37.6494 245 -98.6301 246 -98.3113 247 -98.1404 248 -98.1404 249 -96.0888 250 -98.1046 251 -96.4591 252 -95.6832 253 -97.4395 254 -96.4311 255 -95.5337 256 -95.5337 257 -98.1782 258 -98.1782 259 -95.9121 260 -95.9121 E-fermi : -0.6554 XC(G=0): -5.2752 alpha+bet : -4.4302 Fermi energy: -0.6554061442 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8226 2.00000 2 -33.3282 2.00000 3 -33.3281 2.00000 4 -33.2493 2.00000 5 -32.8161 2.00000 6 -32.7139 2.00000 7 -32.5914 2.00000 8 -32.5911 2.00000 9 -30.8545 2.00000 10 -30.7254 2.00000 11 -30.3757 2.00000 12 -30.3757 2.00000 13 -30.2687 2.00000 14 -29.7920 2.00000 15 -29.7757 2.00000 16 -29.7755 2.00000 17 -28.0067 2.00000 18 -27.9995 2.00000 19 -27.4347 2.00000 20 -27.4292 2.00000 21 -26.7503 2.00000 22 -26.7446 2.00000 23 -26.6354 2.00000 24 -26.6298 2.00000 25 -25.1926 2.00000 26 -25.1916 2.00000 27 -24.9128 2.00000 28 -24.9062 2.00000 29 -24.8748 2.00000 30 -24.8709 2.00000 31 -24.7656 2.00000 32 -24.7636 2.00000 33 -24.5967 2.00000 34 -24.5936 2.00000 35 -24.5311 2.00000 36 -24.5255 2.00000 37 -24.3048 2.00000 38 -24.1289 2.00000 39 -24.1018 2.00000 40 -24.0943 2.00000 41 -24.0239 2.00000 42 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-0.006707 0.000457 0.00978 1.87760 18.93967 0.007990 0.007191 -0.028010 0.00978 14.17800 18.93967 0.007990 -0.007191 -0.028010 1.54800 8.02780 6.02717 -0.008989 0.000000 0.002261 0.83890 8.02780 7.42395 0.008054 0.000000 -0.015639 6.90631 10.38813 2.69190 -0.013524 0.004165 -0.018596 6.90631 5.66747 2.69190 -0.013524 -0.004165 -0.018596 7.73985 9.77204 3.93781 0.005577 0.001108 0.005713 7.73985 6.28356 3.93781 0.005577 -0.001108 0.005713 2.56804 13.63067 6.36471 -0.009441 0.005175 -0.003581 2.56804 2.42493 6.36471 -0.009441 -0.005175 -0.003581 1.22140 14.32220 6.81229 0.015477 -0.005408 0.000115 1.22140 1.73340 6.81229 0.015477 0.005408 0.000115 8.02860 10.47638 7.33138 0.005266 -0.001665 0.000796 8.02860 5.57922 7.33138 0.005266 0.001665 0.000796 6.86889 9.68075 6.62705 -0.021727 -0.001299 0.001636 6.86889 6.37485 6.62705 -0.021727 0.001299 0.001636 0.73222 10.05587 3.90404 -0.011050 -0.005547 -0.010892 0.73222 5.99973 3.90404 -0.011050 0.005547 -0.010892 1.26143 11.20182 4.84008 0.006847 0.011510 0.004422 1.26143 4.85378 4.84008 0.006847 -0.011510 0.004422 2.45101 8.02780 1.63294 -0.003265 0.000000 0.017980 3.74197 8.02780 0.71288 -0.023444 0.000000 0.002944 0.26524 0.00000 16.02196 -0.014842 0.000000 0.020825 5.50927 8.02780 9.82259 -0.000742 0.000000 -0.001726 9.12470 0.00000 17.40860 -0.005968 0.000000 0.005666 6.41300 8.02780 8.55453 0.006972 0.000000 -0.003205 6.22805 0.00000 6.27713 -0.001087 0.000000 0.024130 1.07628 0.00000 9.61479 0.007893 0.000000 -0.007978 4.97017 8.02780 16.31310 -0.008475 0.000000 0.014925 9.06341 8.02780 19.85449 -0.002077 0.000000 -0.000933 5.74887 0.00000 7.75476 -0.001916 0.000000 -0.005561 1.59026 0.00000 8.12353 -0.004675 0.000000 0.014887 4.44886 8.02780 17.79554 -0.011967 0.000000 -0.003037 0.33250 8.02780 18.55391 -0.003588 0.000000 0.001384 5.63185 2.48917 12.89421 -0.004286 0.000920 -0.005230 5.63185 13.56643 12.89421 -0.004286 -0.000920 -0.005230 1.32226 2.59559 2.53218 -0.004570 -0.000493 -0.011398 1.32226 13.46001 2.53218 -0.004570 0.000493 -0.011398 0.26807 10.38002 12.79089 -0.003207 0.004474 -0.003513 0.26807 5.67558 12.79089 -0.003207 -0.004474 -0.003513 6.41270 1.96389 14.17132 0.000383 -0.000822 0.005628 6.41270 14.09171 14.17132 0.000383 0.000822 0.005628 0.31537 2.14100 1.42078 0.008671 0.008431 0.008140 0.31537 13.91460 1.42078 0.008671 -0.008431 0.008140 8.90817 9.95807 11.58511 -0.002181 0.002870 -0.004593 8.90817 6.09753 11.58511 -0.002181 -0.002870 -0.004593 1.26061 5.95796 16.32190 0.013887 -0.004301 -0.007682 1.26061 10.09764 16.32190 0.013887 0.004301 -0.007682 4.73172 13.86136 9.46180 -0.017910 -0.007734 0.005484 4.73172 2.19424 9.46180 -0.017910 0.007734 0.005484 9.54233 6.41230 17.01990 0.002871 -0.004126 0.007488 9.54233 9.64330 17.01990 0.002871 0.004126 0.007488 6.09188 14.26573 8.84538 0.020298 0.001609 -0.005384 6.09188 1.78987 8.84538 0.020298 -0.001609 -0.005384 6.94432 2.33099 17.32871 0.017453 -0.006325 0.032679 6.94432 13.72461 17.32871 0.017453 0.006325 0.032679 9.44889 9.94173 9.16713 0.000314 0.003784 -0.004158 9.44889 6.11387 9.16713 0.000314 -0.003784 -0.004158 5.79559 1.60684 16.53232 0.027684 0.001290 0.015022 5.79559 14.44876 16.53232 0.027684 -0.001290 0.015022 1.31302 9.77171 8.67820 -0.006619 -0.002735 -0.006593 1.31302 6.28389 8.67820 -0.006619 0.002735 -0.006593 9.28943 2.05065 13.89458 0.003313 0.008496 0.008645 9.28943 14.00495 13.89458 0.003313 -0.008496 0.008645 7.12069 2.22094 1.70420 -0.001887 0.018194 0.001733 7.12069 13.83466 1.70420 -0.001887 -0.018194 0.001733 6.19776 10.05033 11.96920 0.000494 -0.010704 0.012966 6.19776 6.00527 11.96920 0.000494 0.010704 0.012966 0.09569 3.21697 14.87180 -0.002513 -0.008661 -0.009004 0.09569 12.83863 14.87180 -0.002513 0.008661 -0.009004 6.72621 3.75655 1.38610 0.003310 -0.013607 0.017805 6.72621 12.29905 1.38610 0.003310 0.013607 0.017805 5.98822 11.27054 11.03043 0.001252 0.012656 0.005615 5.98822 4.78506 11.03043 0.001252 -0.012656 0.005615 5.71518 0.00000 3.79924 -0.005766 0.000000 0.031008 1.20591 0.00000 11.85966 -0.011340 0.000000 0.011086 4.65909 8.02780 13.79033 0.000825 0.000000 -0.009177 4.39069 0.00000 4.65758 0.010258 0.000000 0.008950 2.64438 0.00000 11.10314 0.003250 0.000000 0.004994 3.30927 8.02780 14.62680 0.009284 0.000000 -0.007854 7.99878 8.02780 1.53278 0.010697 0.000000 -0.005299 4.48421 8.02780 4.05096 0.005250 0.000000 -0.010516 5.53866 13.14759 4.35546 -0.000677 0.004203 -0.001828 5.53866 2.90801 4.35546 -0.000677 -0.004203 -0.001828 9.59821 0.00000 4.06501 -0.005644 0.000000 0.003353 7.07507 0.00000 11.85838 -0.001377 0.000000 -0.002226 8.42994 8.02780 14.24776 0.005177 0.000000 0.001934 3.37002 0.00000 14.13596 0.004833 0.000000 -0.001781 3.40580 0.00000 1.25442 -0.002050 0.000000 0.006603 2.38247 8.02780 11.68253 0.008660 0.000000 0.003146 4.42818 4.99471 14.24405 -0.000792 -0.002194 -0.001774 4.42818 11.06089 14.24405 -0.000792 0.002194 -0.001774 2.75707 5.03314 2.01295 0.000674 0.005350 -0.001168 2.75707 11.02246 2.01295 0.000674 -0.005350 -0.001168 1.63314 12.85912 12.03116 -0.001729 -0.000668 0.001707 1.63314 3.19648 12.03116 -0.001729 0.000668 0.001707 1.22826 8.02780 3.36349 0.003340 0.000000 0.002827 7.45962 8.02780 4.97234 0.004117 0.000000 0.000179 2.71713 14.13448 3.68130 -0.001353 -0.003462 -0.000812 2.71713 1.92112 3.68130 -0.001353 0.003462 -0.000812 0.17955 0.00000 13.52710 -0.001364 0.000000 0.001250 6.47238 0.00000 1.94510 0.001004 0.000000 0.007751 5.63233 8.02780 11.92418 0.005960 0.000000 -0.002195 6.38112 0.00000 14.95200 0.005724 0.000000 0.003515 0.39935 0.00000 0.94960 0.002750 0.000000 0.005109 8.96282 8.02780 10.36625 -0.001781 0.000000 0.003464 1.54797 6.22812 14.07167 -0.002280 0.000814 -0.003520 1.54797 9.82748 14.07167 -0.002280 -0.000814 -0.003520 5.60534 5.91407 1.29033 -0.000197 0.002095 0.000966 5.60534 10.14153 1.29033 -0.000197 -0.002095 0.000966 4.39847 14.25326 11.42952 0.000197 0.000916 -0.005504 4.39847 1.80234 11.42952 0.000197 -0.000916 -0.005504 ----------------------------------------------------------------------------------- total drift: 0.020520 0.000000 -0.040232 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1188778612 eV energy without entropy= -1367.0850679932 energy(sigma->0) = -1367.10197293 d Force = 0.1736030E-02[ 0.125E-02, 0.222E-02] d Energy = 0.1737950E-02-0.192E-05 d Force = 0.4879247E+00[ 0.488E+00, 0.487E+00] d Ewald = 0.4879243E+00 0.386E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001738 1 .order -0.001736 -0.002217 -0.001255 (g-gl).g = 0.655E-02 g.g = 0.664E-02 gl.gl = 0.725E-02 g(Force) = 0.664E-02 g(Stress)= 0.000E+00 ortho = 0.240E-05 gamma = 0.90363 trial = 0.33363 opt step = 0.76879 (harmonic = 0.76879) maximal distance =0.00493342 next E = -1367.119694 (d E = -0.00255) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.6142247E-03 (-0.6507092E-01) number of electron 1119.9999997 magnetization augmentation part 69.9612529 magnetization free energy = -0.134539839237E+04 energy without entropy= -0.134536506015E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1671789E-02 (-0.1869812E-02) number of electron 1119.9999997 magnetization augmentation part 69.9418157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6408 0.6408 free energy = -0.134540006416E+04 energy without entropy= -0.134536282131E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.1922781E-02 (-0.7691911E-03) number of electron 1119.9999997 magnetization augmentation part 70.0088591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5471 0.9255 0.1687 free energy = -0.134540198694E+04 energy without entropy= -0.134538004192E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2225006E-02 (-0.6910037E-04) number of electron 1119.9999997 magnetization augmentation part 69.9542898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5514 1.0813 0.4054 0.1673 free energy = -0.134539976193E+04 energy without entropy= -0.134536505340E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1502284E-03 (-0.3019926E-03) number of electron 1119.9999997 magnetization augmentation part 69.9645242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7443 1.5899 0.8977 0.3280 0.1615 free energy = -0.134539961170E+04 energy without entropy= -0.134536696894E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.3401944E-04 (-0.1856814E-04) number of electron 1119.9999997 magnetization augmentation part 69.9571974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9342 2.3041 0.9313 0.9313 0.3434 0.1612 free energy = -0.134539957768E+04 energy without entropy= -0.134536539535E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.3897163E-05 (-0.9794666E-05) number of electron 1119.9999997 magnetization augmentation part 69.9571974 magnetization free energy = -0.134539957379E+04 energy without entropy= -0.134536600928E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1173 2 -39.9784 3 -39.8817 4 -39.8817 5 -44.3355 6 -44.3355 7 -42.9921 8 -42.9921 9 -42.8940 10 -42.9113 11 -41.4882 12 -41.4882 13 -39.9322 14 -39.9322 15 -42.8201 16 -42.8201 17 -94.8979 18 -94.8979 19 -94.9131 20 -94.9131 21 -99.5690 22 -99.5690 23 -99.0780 24 -99.0780 25 -96.5175 26 -96.5175 27 -98.3764 28 -98.3764 29 -96.1678 30 -96.1678 31 -98.2304 32 -98.2304 33 -74.7473 34 -74.7473 35 -74.7039 36 -74.7039 37 -74.6541 38 -74.6541 39 -74.7608 40 -74.7608 41 -74.8443 42 -74.8443 43 -74.6278 44 -74.6278 45 -74.0762 46 -74.0762 47 -74.0582 48 -74.0582 49 -76.2064 50 -75.8469 51 -75.8469 52 -76.0921 53 -76.0921 54 -78.6658 55 -78.6658 56 -79.0576 57 -79.0576 58 -78.9802 59 -78.9802 60 -79.1919 61 -79.1919 62 -78.6735 63 -78.6735 64 -78.7071 65 -78.7071 66 -79.4011 67 -79.4011 68 -78.5439 69 -78.5439 70 -79.3497 71 -80.3481 72 -80.3481 73 -79.3054 74 -79.3054 75 -79.3328 76 -79.3328 77 -80.0434 78 -80.0434 79 -79.2607 80 -75.7105 81 -75.7105 82 -77.8596 83 -77.8596 84 -75.9746 85 -75.9746 86 -77.9308 87 -77.9308 88 -75.9539 89 -75.9539 90 -77.9647 91 -77.9647 92 -76.1649 93 -76.1649 94 -78.1031 95 -78.1031 96 -75.7335 97 -75.7335 98 -78.0624 99 -78.0624 100 -75.8388 101 -75.8388 102 -77.9286 103 -77.9286 104 -76.3149 105 -76.3149 106 -77.7391 107 -77.7391 108 -75.6536 109 -75.6536 110 -77.4393 111 -77.4393 112 -76.6648 113 -78.4957 114 -79.0066 115 -78.2094 116 -76.2230 117 -76.4645 118 -77.5525 119 -77.5525 120 -80.2235 121 -80.2235 122 -77.7242 123 -77.7242 124 -76.3042 125 -76.3042 126 -78.1917 127 -78.1917 128 -76.5784 129 -76.5784 130 -78.8327 131 -78.8327 132 -77.1840 133 -77.1840 134 -80.6335 135 -80.6335 136 -77.8093 137 -77.8093 138 -79.6331 139 -77.8031 140 -77.2203 141 -40.0546 142 -40.1788 143 -39.3559 144 -39.3559 145 -39.2752 146 -39.2752 147 -39.7491 148 -39.7491 149 -39.0781 150 -39.0781 151 -43.2940 152 -43.1342 153 -43.3149 154 -43.3149 155 -43.5557 156 -43.5557 157 -43.1134 158 -43.1134 159 -42.8956 160 -42.8956 161 -42.9702 162 -42.9702 163 -43.0976 164 -43.0976 165 -43.5835 166 -43.5835 167 -42.8547 168 -42.8547 169 -43.0826 170 -43.1335 171 -40.5343 172 -41.6079 173 -40.5436 174 -42.5042 175 -42.5880 176 -40.7433 177 -39.8424 178 -40.2743 179 -42.9080 180 -42.5383 181 -40.1770 182 -40.3571 183 -40.8839 184 -40.8839 185 -43.1929 186 -43.1929 187 -40.6176 188 -40.6176 189 -40.9344 190 -40.9344 191 -43.3602 192 -43.3602 193 -41.4946 194 -41.4946 195 -40.0148 196 -40.0148 197 -41.1963 198 -41.1963 199 -39.8701 200 -39.8701 201 -41.8444 202 -41.8444 203 -40.1591 204 -40.1591 205 -42.3087 206 -42.3087 207 -40.3742 208 -40.3742 209 -42.0799 210 -42.0799 211 -40.8048 212 -40.8048 213 -43.8719 214 -43.8719 215 -41.2387 216 -41.2387 217 -39.9842 218 -39.9842 219 -44.1045 220 -44.1045 221 -41.4685 222 -41.4685 223 -42.8917 224 -40.9959 225 -40.9742 226 -43.4812 227 -41.4338 228 -40.9210 229 -41.1232 230 -39.9905 231 -39.8518 232 -39.8518 233 -40.1041 234 -38.1348 235 -37.5411 236 -37.0534 237 -40.5399 238 -37.9926 239 -37.0384 240 -37.0384 241 -40.6155 242 -40.6155 243 -37.6486 244 -37.6486 245 -98.6310 246 -98.3086 247 -98.1418 248 -98.1418 249 -96.0862 250 -98.1062 251 -96.4573 252 -95.6809 253 -97.4418 254 -96.4289 255 -95.5325 256 -95.5325 257 -98.1786 258 -98.1786 259 -95.9114 260 -95.9114 E-fermi : -0.6566 XC(G=0): -5.2760 alpha+bet : -4.4302 Fermi energy: -0.6565601457 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8227 2.00000 2 -33.3292 2.00000 3 -33.3291 2.00000 4 -33.2498 2.00000 5 -32.8185 2.00000 6 -32.7174 2.00000 7 -32.5906 2.00000 8 -32.5903 2.00000 9 -30.8525 2.00000 10 -30.7234 2.00000 11 -30.3750 2.00000 12 -30.3749 2.00000 13 -30.2661 2.00000 14 -29.7920 2.00000 15 -29.7728 2.00000 16 -29.7726 2.00000 17 -28.0071 2.00000 18 -27.9999 2.00000 19 -27.4395 2.00000 20 -27.4340 2.00000 21 -26.7496 2.00000 22 -26.7438 2.00000 23 -26.6346 2.00000 24 -26.6290 2.00000 25 -25.1949 2.00000 26 -25.1939 2.00000 27 -24.9090 2.00000 28 -24.9023 2.00000 29 -24.8781 2.00000 30 -24.8743 2.00000 31 -24.7678 2.00000 32 -24.7658 2.00000 33 -24.5967 2.00000 34 -24.5937 2.00000 35 -24.5331 2.00000 36 -24.5276 2.00000 37 -24.3040 2.00000 38 -24.1328 2.00000 39 -24.1057 2.00000 40 -24.0971 2.00000 41 -24.0246 2.00000 42 -24.0194 2.00000 43 -23.9132 2.00000 44 -23.8349 2.00000 45 -23.8081 2.00000 46 -23.8027 2.00000 47 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0.83898 8.02780 7.42366 -0.007638 0.000000 -0.009024 6.90632 10.38875 2.69205 -0.012356 0.000988 -0.020270 6.90632 5.66685 2.69205 -0.012356 -0.000988 -0.020270 7.73974 9.77308 3.93783 0.006207 -0.011704 0.015431 7.73974 6.28252 3.93783 0.006207 0.011704 0.015431 2.56770 13.63083 6.36441 0.000123 0.001618 -0.018069 2.56770 2.42477 6.36441 0.000123 -0.001618 -0.018069 1.22138 14.32261 6.81216 0.015960 -0.005593 -0.000798 1.22138 1.73299 6.81216 0.015960 0.005593 -0.000798 8.02849 10.47575 7.33093 0.001973 -0.001329 0.001486 8.02849 5.57985 7.33093 0.001973 0.001329 0.001486 6.86752 9.68110 6.62746 -0.020840 -0.000149 0.003453 6.86752 6.37450 6.62746 -0.020840 0.000149 0.003453 0.73165 10.05638 3.90382 -0.010406 0.001336 -0.010185 0.73165 5.99922 3.90382 -0.010406 -0.001336 -0.010185 1.26193 11.20164 4.84031 0.004349 0.012687 0.001155 1.26193 4.85396 4.84031 0.004349 -0.012687 0.001155 2.45095 8.02780 1.63302 -0.007743 0.000000 0.032892 3.74211 8.02780 0.71295 -0.046749 0.000000 0.002812 0.26457 0.00000 16.02314 -0.019277 0.000000 -0.009649 5.50951 8.02780 9.82275 -0.002528 0.000000 -0.005480 9.12399 0.00000 17.40965 0.016188 0.000000 -0.005190 6.41267 8.02780 8.55431 0.012095 0.000000 -0.003883 6.22780 0.00000 6.27736 -0.004775 0.000000 0.015991 1.07732 0.00000 9.61558 0.003813 0.000000 -0.011851 4.96988 8.02780 16.31332 -0.010787 0.000000 0.010488 9.06334 8.02780 19.85461 -0.002945 0.000000 0.000515 5.74830 0.00000 7.75454 -0.010007 0.000000 0.001868 1.59047 0.00000 8.12369 -0.008097 0.000000 0.017792 4.44832 8.02780 17.79595 -0.003660 0.000000 -0.009581 0.33236 8.02780 18.55418 0.000709 0.000000 -0.000708 5.63189 2.48938 12.89413 -0.002803 0.001352 -0.003331 5.63189 13.56622 12.89413 -0.002803 -0.001352 -0.003331 1.32217 2.59584 2.53209 -0.007251 0.000481 -0.015229 1.32217 13.45976 2.53209 -0.007251 -0.000481 -0.015229 0.26784 10.37984 12.79082 -0.003515 0.006312 -0.005118 0.26784 5.67576 12.79082 -0.003515 -0.006312 -0.005118 6.41247 1.96422 14.17147 0.000887 -0.000580 0.005173 6.41247 14.09138 14.17147 0.000887 0.000580 0.005173 0.31542 2.14102 1.42067 0.006961 0.002228 0.003709 0.31542 13.91458 1.42067 0.006961 -0.002228 0.003709 8.90806 9.95815 11.58485 -0.001146 0.006442 -0.002672 8.90806 6.09745 11.58485 -0.001146 -0.006442 -0.002672 1.26120 5.95842 16.32119 0.012682 -0.006684 -0.005166 1.26120 10.09718 16.32119 0.012682 0.006684 -0.005166 4.73165 13.86075 9.46084 -0.014000 -0.005653 0.001557 4.73165 2.19485 9.46084 -0.014000 0.005653 0.001557 9.54301 6.41118 17.02012 0.000135 0.000202 0.006752 9.54301 9.64442 17.02012 0.000135 -0.000202 0.006752 6.09227 14.26471 8.84520 0.035147 0.013234 -0.001152 6.09227 1.79089 8.84520 0.035147 -0.013234 -0.001152 6.94591 2.33049 17.33150 0.021075 -0.005099 0.031847 6.94591 13.72511 17.33150 0.021075 0.005099 0.031847 9.44901 9.94225 9.16716 -0.006835 0.000273 0.001855 9.44901 6.11335 9.16716 -0.006835 -0.000273 0.001855 5.79732 1.60710 16.53393 0.028972 -0.004276 0.006323 5.79732 14.44850 16.53393 0.028972 0.004276 0.006323 1.31291 9.77191 8.67827 -0.010447 -0.003039 -0.009170 1.31291 6.28369 8.67827 -0.010447 0.003039 -0.009170 9.28953 2.05046 13.89488 0.003069 0.005761 0.007632 9.28953 14.00514 13.89488 0.003069 -0.005761 0.007632 7.12022 2.22045 1.70351 -0.001398 0.020696 0.003848 7.12022 13.83515 1.70351 -0.001398 -0.020696 0.003848 6.19757 10.05004 11.96948 0.000308 -0.014830 0.013952 6.19757 6.00556 11.96948 0.000308 0.014830 0.013952 0.09554 3.21686 14.87202 -0.002471 -0.007177 -0.008981 0.09554 12.83874 14.87202 -0.002471 0.007177 -0.008981 6.72578 3.75625 1.38715 -0.004732 -0.005147 0.007225 6.72578 12.29935 1.38715 -0.004732 0.005147 0.007225 5.98848 11.27107 11.03137 0.005363 0.007497 0.017660 5.98848 4.78453 11.03137 0.005363 -0.007497 0.017660 5.71510 0.00000 3.79968 -0.006591 0.000000 0.033625 1.20562 0.00000 11.86018 -0.012436 0.000000 0.011636 4.65933 8.02780 13.78963 0.002212 0.000000 -0.012284 4.39038 0.00000 4.65781 0.015955 0.000000 0.009769 2.64446 0.00000 11.10386 -0.004531 0.000000 0.003766 3.30959 8.02780 14.62643 0.015565 0.000000 -0.007888 8.00002 8.02780 1.53216 0.009414 0.000000 -0.004128 4.48446 8.02780 4.04963 0.007195 0.000000 -0.008977 5.53860 13.14776 4.35521 -0.000037 0.004552 -0.000130 5.53860 2.90784 4.35521 -0.000037 -0.004552 -0.000130 9.59770 0.00000 4.06517 -0.005766 0.000000 0.002543 7.07535 0.00000 11.85823 -0.002470 0.000000 -0.002089 8.43101 8.02780 14.24712 0.001559 0.000000 0.005279 3.37064 0.00000 14.13527 0.001401 0.000000 0.003086 3.40495 0.00000 1.25503 0.001853 0.000000 0.006647 2.38348 8.02780 11.68300 0.006998 0.000000 0.001661 4.42813 4.99423 14.24405 -0.000590 -0.000956 -0.002626 4.42813 11.06137 14.24405 -0.000590 0.000956 -0.002626 2.75707 5.03360 2.01302 0.001054 0.005298 -0.000930 2.75707 11.02200 2.01302 0.001054 -0.005298 -0.000930 1.63261 12.85903 12.03143 0.000628 -0.000880 0.001878 1.63261 3.19657 12.03143 0.000628 0.000880 0.001878 1.22844 8.02780 3.36358 0.003128 0.000000 0.003264 7.46059 8.02780 4.97254 0.002192 0.000000 0.000134 2.71724 14.13414 3.68117 -0.003488 -0.003292 -0.001280 2.71724 1.92146 3.68117 -0.003488 0.003292 -0.001280 0.17888 0.00000 13.52697 0.001232 0.000000 0.001681 6.47264 0.00000 1.94591 0.000880 0.000000 0.005499 5.63261 8.02780 11.92443 0.007102 0.000000 -0.005034 6.38192 0.00000 14.95198 0.005097 0.000000 0.003991 0.40018 0.00000 0.95026 -0.000194 0.000000 0.005079 8.96268 8.02780 10.36602 -0.000843 0.000000 0.005001 1.54776 6.22820 14.07162 -0.001943 0.000550 -0.004378 1.54776 9.82740 14.07162 -0.001943 -0.000550 -0.004378 5.60531 5.91444 1.28999 -0.000182 0.001569 0.002560 5.60531 10.14116 1.28999 -0.000182 -0.001569 0.002560 4.39823 14.25363 11.42940 0.001297 -0.001382 -0.007236 4.39823 1.80197 11.42940 0.001297 0.001382 -0.007236 ----------------------------------------------------------------------------------- total drift: 0.022998 0.000000 -0.027095 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1197326577 eV energy without entropy= -1367.0861681547 energy(sigma->0) = -1367.10295041 d Force = 0.8265854E-03[ 0.163E-04, 0.164E-02] d Energy = 0.8547964E-03-0.282E-04 d Force = 0.6381388E+00[ 0.639E+00, 0.637E+00] d Ewald = 0.6381369E+00 0.184E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8487699E-03 (-0.3015234E-01) number of electron 1119.9999996 magnetization augmentation part 69.9586678 magnetization free energy = -0.134540042645E+04 energy without entropy= -0.134536634212E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6894976E-03 (-0.7986236E-03) number of electron 1119.9999996 magnetization augmentation part 69.9667656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7822 0.7822 free energy = -0.134540111595E+04 energy without entropy= -0.134536873304E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.6395560E-03 (-0.1569220E-03) number of electron 1119.9999996 magnetization augmentation part 69.9268613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5564 0.9642 0.1487 free energy = -0.134540175551E+04 energy without entropy= -0.134536174270E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7289487E-03 (-0.3850594E-04) number of electron 1119.9999996 magnetization augmentation part 69.9655265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6624 1.1400 0.7159 0.1313 free energy = -0.134540102656E+04 energy without entropy= -0.134536840221E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.5317299E-05 (-0.6353165E-04) number of electron 1119.9999996 magnetization augmentation part 69.9585052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8201 1.8434 0.9580 0.1309 0.3480 free energy = -0.134540103188E+04 energy without entropy= -0.134536695903E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2719426E-04 (-0.3461510E-04) number of electron 1119.9999996 magnetization augmentation part 69.9602110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9060 2.0840 0.9881 0.9881 0.3389 0.1308 free energy = -0.134540100468E+04 energy without entropy= -0.134536724340E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.9042851E-06 (-0.2022628E-05) number of electron 1119.9999996 magnetization augmentation part 69.9602110 magnetization free energy = -0.134540100559E+04 energy without entropy= -0.134536720067E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1180 2 -39.9788 3 -39.8826 4 -39.8826 5 -44.3359 6 -44.3359 7 -42.9911 8 -42.9911 9 -42.8951 10 -42.9108 11 -41.4876 12 -41.4876 13 -39.9339 14 -39.9339 15 -42.8209 16 -42.8209 17 -94.8988 18 -94.8988 19 -94.9111 20 -94.9111 21 -99.5684 22 -99.5684 23 -99.0788 24 -99.0788 25 -96.5176 26 -96.5176 27 -98.3768 28 -98.3768 29 -96.1691 30 -96.1691 31 -98.2293 32 -98.2293 33 -74.7464 34 -74.7464 35 -74.7079 36 -74.7079 37 -74.6574 38 -74.6574 39 -74.7632 40 -74.7632 41 -74.8436 42 -74.8436 43 -74.6240 44 -74.6240 45 -74.0705 46 -74.0705 47 -74.0588 48 -74.0588 49 -76.2066 50 -75.8463 51 -75.8463 52 -76.0931 53 -76.0931 54 -78.6663 55 -78.6663 56 -79.0532 57 -79.0532 58 -78.9808 59 -78.9808 60 -79.1923 61 -79.1923 62 -78.6733 63 -78.6733 64 -78.7062 65 -78.7062 66 -79.4022 67 -79.4022 68 -78.5463 69 -78.5463 70 -79.3489 71 -80.3470 72 -80.3470 73 -79.3053 74 -79.3053 75 -79.3337 76 -79.3337 77 -80.0406 78 -80.0406 79 -79.2604 80 -75.7101 81 -75.7101 82 -77.8576 83 -77.8576 84 -75.9752 85 -75.9752 86 -77.9295 87 -77.9295 88 -75.9525 89 -75.9525 90 -77.9616 91 -77.9616 92 -76.1660 93 -76.1660 94 -78.1093 95 -78.1093 96 -75.7310 97 -75.7310 98 -78.0593 99 -78.0593 100 -75.8431 101 -75.8431 102 -77.9308 103 -77.9308 104 -76.3128 105 -76.3128 106 -77.7399 107 -77.7399 108 -75.6556 109 -75.6556 110 -77.4386 111 -77.4386 112 -76.6656 113 -78.4954 114 -79.0066 115 -78.2086 116 -76.2231 117 -76.4650 118 -77.5521 119 -77.5521 120 -80.2249 121 -80.2249 122 -77.7244 123 -77.7244 124 -76.3055 125 -76.3055 126 -78.1924 127 -78.1924 128 -76.5786 129 -76.5786 130 -78.8320 131 -78.8320 132 -77.1849 133 -77.1849 134 -80.6342 135 -80.6342 136 -77.8089 137 -77.8089 138 -79.6338 139 -77.8023 140 -77.2192 141 -40.0519 142 -40.1829 143 -39.3545 144 -39.3545 145 -39.2793 146 -39.2793 147 -39.7530 148 -39.7530 149 -39.0812 150 -39.0812 151 -43.2936 152 -43.1328 153 -43.3109 154 -43.3109 155 -43.5533 156 -43.5533 157 -43.1113 158 -43.1113 159 -42.9005 160 -42.9005 161 -42.9695 162 -42.9695 163 -43.0987 164 -43.0987 165 -43.5820 166 -43.5820 167 -42.8511 168 -42.8511 169 -43.0756 170 -43.1420 171 -40.5328 172 -41.6077 173 -40.5469 174 -42.5015 175 -42.5920 176 -40.7423 177 -39.8442 178 -40.2752 179 -42.9066 180 -42.5403 181 -40.1760 182 -40.3574 183 -40.8831 184 -40.8831 185 -43.1950 186 -43.1950 187 -40.6186 188 -40.6186 189 -40.9330 190 -40.9330 191 -43.3628 192 -43.3628 193 -41.4949 194 -41.4949 195 -40.0146 196 -40.0146 197 -41.1961 198 -41.1961 199 -39.8725 200 -39.8725 201 -41.8413 202 -41.8413 203 -40.1573 204 -40.1573 205 -42.3069 206 -42.3069 207 -40.3757 208 -40.3757 209 -42.0802 210 -42.0802 211 -40.8061 212 -40.8061 213 -43.8772 214 -43.8772 215 -41.2359 216 -41.2359 217 -39.9854 218 -39.9854 219 -44.1073 220 -44.1073 221 -41.4712 222 -41.4712 223 -42.8981 224 -40.9927 225 -40.9714 226 -43.4858 227 -41.4342 228 -40.9222 229 -41.1224 230 -39.9924 231 -39.8519 232 -39.8519 233 -40.1050 234 -38.1352 235 -37.5409 236 -37.0537 237 -40.5391 238 -37.9919 239 -37.0375 240 -37.0375 241 -40.6154 242 -40.6154 243 -37.6483 244 -37.6483 245 -98.6309 246 -98.3070 247 -98.1417 248 -98.1417 249 -96.0864 250 -98.1047 251 -96.4580 252 -95.6806 253 -97.4426 254 -96.4277 255 -95.5329 256 -95.5329 257 -98.1785 258 -98.1785 259 -95.9113 260 -95.9113 E-fermi : -0.6558 XC(G=0): -5.2790 alpha+bet : -4.4302 Fermi energy: -0.6557559950 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8218 2.00000 2 -33.3292 2.00000 3 -33.3291 2.00000 4 -33.2491 2.00000 5 -32.8194 2.00000 6 -32.7193 2.00000 7 -32.5907 2.00000 8 -32.5904 2.00000 9 -30.8529 2.00000 10 -30.7227 2.00000 11 -30.3747 2.00000 12 -30.3747 2.00000 13 -30.2660 2.00000 14 -29.7923 2.00000 15 -29.7720 2.00000 16 -29.7718 2.00000 17 -28.0070 2.00000 18 -27.9998 2.00000 19 -27.4387 2.00000 20 -27.4332 2.00000 21 -26.7505 2.00000 22 -26.7447 2.00000 23 -26.6350 2.00000 24 -26.6294 2.00000 25 -25.1975 2.00000 26 -25.1965 2.00000 27 -24.9074 2.00000 28 -24.9008 2.00000 29 -24.8760 2.00000 30 -24.8721 2.00000 31 -24.7697 2.00000 32 -24.7678 2.00000 33 -24.5945 2.00000 34 -24.5914 2.00000 35 -24.5328 2.00000 36 -24.5273 2.00000 37 -24.3080 2.00000 38 -24.1337 2.00000 39 -24.1065 2.00000 40 -24.0964 2.00000 41 -24.0248 2.00000 42 -24.0196 2.00000 43 -23.9136 2.00000 44 -23.8326 2.00000 45 -23.8094 2.00000 46 -23.7996 2.00000 47 -23.7894 2.00000 48 -23.7530 2.00000 49 -23.6781 2.00000 50 -23.6531 2.00000 51 -23.4993 2.00000 52 -23.4783 2.00000 53 -23.3440 2.00000 54 -23.2953 2.00000 55 -23.2830 2.00000 56 -23.2770 2.00000 57 -23.2655 2.00000 58 -23.2595 2.00000 59 -23.2273 2.00000 60 -23.2243 2.00000 61 -23.1371 2.00000 62 -23.1095 2.00000 63 -23.1092 2.00000 64 -22.9946 2.00000 65 -22.9308 2.00000 66 -22.9154 2.00000 67 -22.6446 2.00000 68 -22.6411 2.00000 69 -22.6037 2.00000 70 -22.5962 2.00000 71 -22.5253 2.00000 72 -22.5223 2.00000 73 -22.4753 2.00000 74 -22.4472 2.00000 75 -22.4472 2.00000 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0.000910 6.86643 9.68133 6.62776 -0.019942 -0.001699 0.002227 6.86643 6.37427 6.62776 -0.019942 0.001699 0.002227 0.73117 10.05671 3.90358 -0.008983 0.002346 -0.007871 0.73117 5.99889 3.90358 -0.008983 -0.002346 -0.007871 1.26229 11.20166 4.84047 0.005254 0.011573 0.004230 1.26229 4.85394 4.84047 0.005254 -0.011573 0.004230 2.45083 8.02780 1.63343 0.000071 0.000000 0.008353 3.74170 8.02780 0.71302 -0.011548 0.000000 0.003144 0.26394 0.00000 16.02379 -0.016688 0.000000 -0.001774 5.50964 8.02780 9.82279 -0.003935 0.000000 -0.005885 9.12371 0.00000 17.41026 0.006958 0.000000 0.001003 6.41259 8.02780 8.55413 0.002824 0.000000 -0.000775 6.22759 0.00000 6.27768 -0.008459 0.000000 0.001456 1.07803 0.00000 9.61596 0.002667 0.000000 -0.010387 4.96959 8.02780 16.31358 -0.012812 0.000000 0.002484 9.06327 8.02780 19.85468 -0.002759 0.000000 0.005068 5.74783 0.00000 7.75443 -0.005681 0.000000 0.000788 1.59051 0.00000 8.12398 0.001178 0.000000 0.011951 4.44794 8.02780 17.79611 -0.002300 0.000000 -0.010406 0.33229 8.02780 18.55434 0.000914 0.000000 -0.000925 5.63189 2.48953 12.89405 -0.001023 0.001813 -0.001416 5.63189 13.56607 12.89405 -0.001023 -0.001813 -0.001416 1.32203 2.59601 2.53186 -0.003646 -0.000243 -0.013052 1.32203 13.45959 2.53186 -0.003646 0.000243 -0.013052 0.26766 10.37979 12.79073 -0.001836 0.005532 -0.004809 0.26766 5.67581 12.79073 -0.001836 -0.005532 -0.004809 6.41234 1.96442 14.17163 0.000663 0.001928 0.002878 6.41234 14.09118 14.17163 0.000663 -0.001928 0.002878 0.31553 2.14105 1.42065 0.005361 -0.001454 0.000522 0.31553 13.91455 1.42065 0.005361 0.001454 0.000522 8.90798 9.95827 11.58466 -0.001137 0.005002 -0.003539 8.90798 6.09733 11.58466 -0.001137 -0.005002 -0.003539 1.26172 5.95864 16.32068 0.010105 -0.007184 -0.002133 1.26172 10.09696 16.32068 0.010105 0.007184 -0.002133 4.73146 13.86030 9.46024 -0.010639 -0.004099 -0.000993 4.73146 2.19530 9.46024 -0.010639 0.004099 -0.000993 9.54345 6.41048 17.02034 -0.002121 0.004418 0.004590 9.54345 9.64512 17.02034 -0.002121 -0.004418 0.004590 6.09290 14.26421 8.84507 0.020772 0.008617 -0.004072 6.09290 1.79139 8.84507 0.020772 -0.008617 -0.004072 6.94715 2.33011 17.33362 0.014805 -0.006197 0.030926 6.94715 13.72549 17.33362 0.014805 0.006197 0.030926 9.44902 9.94259 9.16720 -0.003999 0.001490 -0.002298 9.44902 6.11301 9.16720 -0.003999 -0.001490 -0.002298 5.79874 1.60721 16.53502 0.029457 -0.007579 0.001301 5.79874 14.44839 16.53502 0.029457 0.007579 0.001301 1.31274 9.77200 8.67822 -0.006120 -0.005271 -0.008922 1.31274 6.28360 8.67822 -0.006120 0.005271 -0.008922 9.28963 2.05041 13.89515 0.002501 0.002223 0.005865 9.28963 14.00519 13.89515 0.002501 -0.002223 0.005865 7.11990 2.22037 1.70312 -0.004249 0.003368 -0.000404 7.11990 13.83523 1.70312 -0.004249 -0.003368 -0.000404 6.19744 10.04970 11.96981 0.000974 -0.005952 0.012256 6.19744 6.00590 11.96981 0.000974 0.005952 0.012256 0.09542 3.21672 14.87207 -0.002113 -0.004598 -0.007145 0.09542 12.83888 14.87207 -0.002113 0.004598 -0.007145 6.72546 3.75601 1.38789 -0.009026 -0.000947 0.001392 6.72546 12.29959 1.38789 -0.009026 0.000947 0.001392 5.98871 11.27150 11.03216 0.002238 0.007715 0.009827 5.98871 4.78410 11.03216 0.002238 -0.007715 0.009827 5.71497 0.00000 3.80032 -0.001961 0.000000 0.015042 1.20531 0.00000 11.86063 -0.008028 0.000000 0.005371 4.65951 8.02780 13.78905 0.000437 0.000000 -0.005845 4.39036 0.00000 4.65806 0.001546 0.000000 0.006886 2.64446 0.00000 11.10436 -0.000321 0.000000 0.005101 3.30995 8.02780 14.62611 0.008637 0.000000 -0.008081 8.00090 8.02780 1.53172 0.008376 0.000000 -0.003462 4.48470 8.02780 4.04869 0.007801 0.000000 -0.007853 5.53857 13.14792 4.35504 -0.000088 0.005018 0.000400 5.53857 2.90768 4.35504 -0.000088 -0.005018 0.000400 9.59732 0.00000 4.06530 -0.005282 0.000000 0.002795 7.07550 0.00000 11.85812 -0.003502 0.000000 -0.000826 8.43172 8.02780 14.24676 -0.000125 0.000000 0.006854 3.37106 0.00000 14.13487 0.000200 0.000000 0.004769 3.40444 0.00000 1.25549 0.003935 0.000000 0.006465 2.38419 8.02780 11.68332 0.004550 0.000000 0.000694 4.42810 4.99392 14.24403 -0.000492 -0.000181 -0.002973 4.42810 11.06168 14.24403 -0.000492 0.000181 -0.002973 2.75707 5.03395 2.01305 0.000217 0.004744 -0.001333 2.75707 11.02165 2.01305 0.000217 -0.004744 -0.001333 1.63228 12.85896 12.03163 0.001780 -0.001156 -0.000227 1.63228 3.19664 12.03163 0.001780 0.001156 -0.000227 1.22859 8.02780 3.36366 0.003903 0.000000 0.002094 7.46123 8.02780 4.97267 0.001239 0.000000 0.000565 2.71728 14.13389 3.68108 -0.004846 -0.003072 -0.000810 2.71728 1.92171 3.68108 -0.004846 0.003072 -0.000810 0.17846 0.00000 13.52691 0.002990 0.000000 0.001607 6.47282 0.00000 1.94649 0.000924 0.000000 0.003906 5.63286 8.02780 11.92454 0.007696 0.000000 -0.005902 6.38248 0.00000 14.95201 0.003921 0.000000 0.005216 0.40070 0.00000 0.95074 -0.001681 0.000000 0.004378 8.96259 8.02780 10.36592 -0.000243 0.000000 0.005685 1.54760 6.22826 14.07154 -0.001240 0.000173 -0.004071 1.54760 9.82734 14.07154 -0.001240 -0.000173 -0.004071 5.60529 5.91469 1.28980 0.000053 0.000751 0.004117 5.60529 10.14091 1.28980 0.000053 -0.000751 0.004117 4.39810 14.25385 11.42924 0.002370 -0.003045 -0.007985 4.39810 1.80175 11.42924 0.002370 0.003045 -0.007985 ----------------------------------------------------------------------------------- total drift: 0.005709 0.000000 -0.064529 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1213203801 eV energy without entropy= -1367.0875154669 energy(sigma->0) = -1367.10441792 d Force = 0.1565054E-02[ 0.124E-02, 0.189E-02] d Energy = 0.1587722E-02-0.227E-04 d Force = 0.1777902E+01[ 0.178E+01, 0.178E+01] d Ewald = 0.1777902E+01-0.211E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001588 1 .order -0.001565 -0.001892 -0.001238 (g-gl).g = 0.829E-02 g.g = 0.849E-02 gl.gl = 0.664E-02 g(Force) = 0.849E-02 g(Stress)= 0.000E+00 ortho = 0.374E-04 gamma = 1.24824 trial = 0.22168 opt step = 0.64096 (harmonic = 0.64096) maximal distance =0.00611897 next E = -1367.122468 (d E = -0.00274) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1228767E-02 (-0.1075956E+00) number of electron 1119.9999994 magnetization augmentation part 69.9595785 magnetization free energy = -0.134539977591E+04 energy without entropy= -0.134536547742E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2434624E-02 (-0.2842513E-02) number of electron 1119.9999994 magnetization augmentation part 69.9739276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7928 0.7928 free energy = -0.134540221054E+04 energy without entropy= -0.134537096827E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2215216E-02 (-0.5427400E-03) number of electron 1119.9999994 magnetization augmentation part 69.8985585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5525 0.9616 0.1434 free energy = -0.134540442575E+04 energy without entropy= -0.134535975669E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2524703E-02 (-0.1779054E-03) number of electron 1119.9999994 magnetization augmentation part 69.9732572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6897 1.1691 0.7750 0.1251 free energy = -0.134540190105E+04 energy without entropy= -0.134537057101E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2349538E-04 (-0.1955008E-03) number of electron 1119.9999994 magnetization augmentation part 69.9583196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8093 1.8000 0.9618 0.1247 0.3508 free energy = -0.134540192455E+04 energy without entropy= -0.134536749060E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1136272E-03 (-0.1489815E-03) number of electron 1119.9999994 magnetization augmentation part 69.9626800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9075 2.0840 0.9979 0.9979 0.1246 0.3333 free energy = -0.134540181092E+04 energy without entropy= -0.134536817146E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.3579771E-07 (-0.1002973E-04) number of electron 1119.9999994 magnetization augmentation part 69.9616259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9637 2.3484 1.0993 1.0993 0.7793 0.1246 0.3315 free energy = -0.134540181096E+04 energy without entropy= -0.134536798596E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.1046094E-05 (-0.9655056E-06) number of electron 1119.9999994 magnetization augmentation part 69.9616259 magnetization free energy = -0.134540181200E+04 energy without entropy= -0.134536793171E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1217 2 -39.9800 3 -39.8851 4 -39.8851 5 -44.3365 6 -44.3365 7 -42.9886 8 -42.9886 9 -42.8977 10 -42.9096 11 -41.4879 12 -41.4879 13 -39.9385 14 -39.9385 15 -42.8228 16 -42.8228 17 -94.9011 18 -94.9011 19 -94.9090 20 -94.9090 21 -99.5674 22 -99.5674 23 -99.0796 24 -99.0796 25 -96.5187 26 -96.5187 27 -98.3781 28 -98.3781 29 -96.1717 30 -96.1717 31 -98.2275 32 -98.2275 33 -74.7448 34 -74.7448 35 -74.7162 36 -74.7162 37 -74.6647 38 -74.6647 39 -74.7683 40 -74.7683 41 -74.8430 42 -74.8430 43 -74.6176 44 -74.6176 45 -74.0619 46 -74.0619 47 -74.0590 48 -74.0590 49 -76.2067 50 -75.8468 51 -75.8468 52 -76.0957 53 -76.0957 54 -78.6667 55 -78.6667 56 -79.0452 57 -79.0452 58 -78.9820 59 -78.9820 60 -79.1930 61 -79.1930 62 -78.6727 63 -78.6727 64 -78.7040 65 -78.7040 66 -79.4045 67 -79.4045 68 -78.5508 69 -78.5508 70 -79.3469 71 -80.3451 72 -80.3451 73 -79.3049 74 -79.3049 75 -79.3354 76 -79.3354 77 -80.0349 78 -80.0349 79 -79.2595 80 -75.7102 81 -75.7102 82 -77.8541 83 -77.8541 84 -75.9777 85 -75.9777 86 -77.9276 87 -77.9276 88 -75.9517 89 -75.9517 90 -77.9561 91 -77.9561 92 -76.1701 93 -76.1701 94 -78.1211 95 -78.1211 96 -75.7270 97 -75.7270 98 -78.0532 99 -78.0532 100 -75.8514 101 -75.8514 102 -77.9349 103 -77.9349 104 -76.3108 105 -76.3108 106 -77.7417 107 -77.7417 108 -75.6599 109 -75.6599 110 -77.4373 111 -77.4373 112 -76.6681 113 -78.4950 114 -79.0072 115 -78.2072 116 -76.2254 117 -76.4683 118 -77.5523 119 -77.5523 120 -80.2274 121 -80.2274 122 -77.7254 123 -77.7254 124 -76.3098 125 -76.3098 126 -78.1942 127 -78.1942 128 -76.5796 129 -76.5796 130 -78.8303 131 -78.8303 132 -77.1877 133 -77.1877 134 -80.6356 135 -80.6356 136 -77.8088 137 -77.8088 138 -79.6354 139 -77.8010 140 -77.2184 141 -40.0461 142 -40.1902 143 -39.3531 144 -39.3531 145 -39.2887 146 -39.2887 147 -39.7614 148 -39.7614 149 -39.0882 150 -39.0882 151 -43.2924 152 -43.1295 153 -43.3032 154 -43.3032 155 -43.5486 156 -43.5486 157 -43.1063 158 -43.1063 159 -42.9091 160 -42.9091 161 -42.9682 162 -42.9682 163 -43.1013 164 -43.1013 165 -43.5787 166 -43.5787 167 -42.8436 168 -42.8436 169 -43.0613 170 -43.1581 171 -40.5313 172 -41.6076 173 -40.5545 174 -42.4967 175 -42.6006 176 -40.7404 177 -39.8503 178 -40.2794 179 -42.9045 180 -42.5440 181 -40.1770 182 -40.3607 183 -40.8827 184 -40.8827 185 -43.1987 186 -43.1987 187 -40.6214 188 -40.6214 189 -40.9315 190 -40.9315 191 -43.3672 192 -43.3672 193 -41.4961 194 -41.4961 195 -40.0162 196 -40.0162 197 -41.1968 198 -41.1968 199 -39.8794 200 -39.8794 201 -41.8358 202 -41.8358 203 -40.1541 204 -40.1541 205 -42.3025 206 -42.3025 207 -40.3801 208 -40.3801 209 -42.0804 210 -42.0804 211 -40.8099 212 -40.8099 213 -43.8868 214 -43.8868 215 -41.2310 216 -41.2310 217 -39.9889 218 -39.9889 219 -44.1125 220 -44.1125 221 -41.4775 222 -41.4775 223 -42.9108 224 -40.9870 225 -40.9672 226 -43.4947 227 -41.4354 228 -40.9263 229 -41.1205 230 -39.9962 231 -39.8524 232 -39.8524 233 -40.1064 234 -38.1371 235 -37.5428 236 -37.0551 237 -40.5370 238 -37.9910 239 -37.0371 240 -37.0371 241 -40.6149 242 -40.6149 243 -37.6481 244 -37.6481 245 -98.6304 246 -98.3041 247 -98.1413 248 -98.1413 249 -96.0877 250 -98.1020 251 -96.4599 252 -95.6810 253 -97.4437 254 -96.4257 255 -95.5350 256 -95.5350 257 -98.1782 258 -98.1782 259 -95.9117 260 -95.9117 E-fermi : -0.6545 XC(G=0): -5.2826 alpha+bet : -4.4302 Fermi energy: -0.6544797242 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8198 2.00000 2 -33.3287 2.00000 3 -33.3286 2.00000 4 -33.2472 2.00000 5 -32.8208 2.00000 6 -32.7228 2.00000 7 -32.5913 2.00000 8 -32.5910 2.00000 9 -30.8548 2.00000 10 -30.7218 2.00000 11 -30.3745 2.00000 12 -30.3745 2.00000 13 -30.2677 2.00000 14 -29.7936 2.00000 15 -29.7716 2.00000 16 -29.7715 2.00000 17 -28.0070 2.00000 18 -27.9998 2.00000 19 -27.4367 2.00000 20 -27.4313 2.00000 21 -26.7526 2.00000 22 -26.7468 2.00000 23 -26.6359 2.00000 24 -26.6303 2.00000 25 -25.2024 2.00000 26 -25.2014 2.00000 27 -24.9062 2.00000 28 -24.8995 2.00000 29 -24.8718 2.00000 30 -24.8680 2.00000 31 -24.7732 2.00000 32 -24.7712 2.00000 33 -24.5898 2.00000 34 -24.5868 2.00000 35 -24.5328 2.00000 36 -24.5273 2.00000 37 -24.3160 2.00000 38 -24.1351 2.00000 39 -24.1077 2.00000 40 -24.0948 2.00000 41 -24.0254 2.00000 42 -24.0202 2.00000 43 -23.9140 2.00000 44 -23.8286 2.00000 45 -23.8118 2.00000 46 -23.7946 2.00000 47 -23.7910 2.00000 48 -23.7543 2.00000 49 -23.6804 2.00000 50 -23.6555 2.00000 51 -23.4975 2.00000 52 -23.4764 2.00000 53 -23.3412 2.00000 54 -23.2936 2.00000 55 -23.2866 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0.016422 0.000969 -0.008576 7.73973 9.77463 3.93835 0.009509 -0.003626 0.002300 7.73973 6.28097 3.93835 0.009509 0.003626 0.002300 2.56708 13.63117 6.36331 -0.013010 0.005678 0.001395 2.56708 2.42443 6.36331 -0.013010 -0.005678 0.001395 1.22183 14.32317 6.81189 -0.021131 0.014739 -0.015364 1.22183 1.73243 6.81189 -0.021131 -0.014739 -0.015364 8.02834 10.47455 7.33013 -0.009966 -0.002429 -0.000401 8.02834 5.58105 7.33013 -0.009966 0.002429 -0.000401 6.86437 9.68175 6.62833 -0.018182 -0.004390 -0.000239 6.86437 6.37385 6.62833 -0.018182 0.004390 -0.000239 0.73026 10.05734 3.90311 -0.006765 0.004807 -0.003668 0.73026 5.99826 3.90311 -0.006765 -0.004807 -0.003668 1.26297 11.20170 4.84078 0.006817 0.009425 0.009754 1.26297 4.85390 4.84078 0.006817 -0.009425 0.009754 2.45061 8.02780 1.63420 0.014545 0.000000 -0.038089 3.74092 8.02780 0.71316 0.054534 0.000000 0.003488 0.26276 0.00000 16.02501 -0.012210 0.000000 0.013228 5.50988 8.02780 9.82286 -0.006568 0.000000 -0.007088 9.12317 0.00000 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13.91448 1.42060 0.002342 0.008321 -0.005577 8.90782 9.95849 11.58429 -0.001228 0.002233 -0.005579 8.90782 6.09711 11.58429 -0.001228 -0.002233 -0.005579 1.26269 5.95906 16.31973 0.005103 -0.008149 0.003128 1.26269 10.09654 16.31973 0.005103 0.008149 0.003128 4.73109 13.85945 9.45911 -0.004339 -0.001341 -0.006136 4.73109 2.19615 9.45911 -0.004339 0.001341 -0.006136 9.54428 6.40914 17.02075 -0.007053 0.012575 0.000194 9.54428 9.64646 17.02075 -0.007053 -0.012575 0.000194 6.09409 14.26325 8.84484 -0.007011 -0.000088 -0.010008 6.09409 1.79235 8.84484 -0.007011 0.000088 -0.010008 6.94949 2.32940 17.33762 0.002947 -0.008532 0.028910 6.94949 13.72620 17.33762 0.002947 0.008532 0.028910 9.44903 9.94322 9.16727 0.001189 0.003769 -0.010571 9.44903 6.11238 9.16727 0.001189 -0.003769 -0.010571 5.80140 1.60743 16.53709 0.030475 -0.013552 -0.007721 5.80140 14.44817 16.53709 0.030475 0.013552 -0.007721 1.31240 9.77218 8.67812 0.001715 -0.009474 -0.008894 1.31240 6.28342 8.67812 0.001715 0.009474 -0.008894 9.28981 2.05030 13.89566 0.001180 -0.004398 0.002292 9.28981 14.00530 13.89566 0.001180 0.004398 0.002292 7.11930 2.22020 1.70237 -0.009417 -0.028851 -0.008493 7.11930 13.83540 1.70237 -0.009417 0.028851 -0.008493 6.19721 10.04905 11.97044 0.002133 0.010564 0.008755 6.19721 6.00655 11.97044 0.002133 -0.010564 0.008755 0.09519 3.21645 14.87215 -0.001378 0.000190 -0.003924 0.09519 12.83915 14.87215 -0.001378 -0.000190 -0.003924 6.72486 3.75554 1.38930 -0.016819 0.006811 -0.009637 6.72486 12.30006 1.38930 -0.016819 -0.006811 -0.009637 5.98914 11.27230 11.03366 -0.004013 0.007802 -0.005519 5.98914 4.78330 11.03366 -0.004013 -0.007802 -0.005519 5.71474 0.00000 3.80153 0.006824 0.000000 -0.020758 1.20471 0.00000 11.86149 0.000815 0.000000 -0.007411 4.65984 8.02780 13.78796 -0.002937 0.000000 0.005639 4.39032 0.00000 4.65854 -0.025794 0.000000 0.001030 2.64447 0.00000 11.10530 0.007366 0.000000 0.007213 3.31065 8.02780 14.62551 -0.004615 0.000000 -0.008571 8.00258 8.02780 1.53089 0.007907 0.000000 -0.001530 4.48514 8.02780 4.04691 0.008607 0.000000 -0.002914 5.53850 13.14822 4.35473 -0.000447 0.006127 0.001281 5.53850 2.90738 4.35473 -0.000447 -0.006127 0.001281 9.59659 0.00000 4.06554 -0.004935 0.000000 0.002742 7.07579 0.00000 11.85789 -0.005439 0.000000 0.000693 8.43304 8.02780 14.24610 -0.003396 0.000000 0.009627 3.37185 0.00000 14.13410 -0.001952 0.000000 0.007951 3.40345 0.00000 1.25636 0.008061 0.000000 0.004615 2.38554 8.02780 11.68392 0.002143 0.000000 -0.004817 4.42804 4.99332 14.24398 0.000016 0.000783 -0.003854 4.42804 11.06228 14.24398 0.000016 -0.000783 -0.003854 2.75709 5.03462 2.01311 -0.000763 0.004361 -0.001764 2.75709 11.02098 2.01311 -0.000763 -0.004361 -0.001764 1.63166 12.85884 12.03200 0.005383 -0.002191 -0.004546 1.63166 3.19676 12.03200 0.005383 0.002191 -0.004546 1.22887 8.02780 3.36383 0.006341 0.000000 -0.000856 7.46243 8.02780 4.97292 -0.003286 0.000000 -0.000359 2.71734 14.13341 3.68090 -0.006380 -0.002704 -0.001169 2.71734 1.92219 3.68090 -0.006380 0.002704 -0.001169 0.17768 0.00000 13.52679 0.004771 0.000000 0.002379 6.47316 0.00000 1.94758 -0.000151 0.000000 0.000291 5.63335 8.02780 11.92474 0.009667 0.000000 -0.006985 6.38354 0.00000 14.95207 0.001215 0.000000 0.006752 0.40169 0.00000 0.95163 -0.004316 0.000000 0.002474 8.96241 8.02780 10.36574 0.000593 0.000000 0.007397 1.54730 6.22838 14.07139 0.000507 -0.000431 -0.002774 1.54730 9.82722 14.07139 0.000507 0.000431 -0.002774 5.60524 5.91516 1.28945 0.001580 -0.001174 0.007594 5.60524 10.14044 1.28945 0.001580 0.001174 0.007594 4.39784 14.25427 11.42895 0.004258 -0.005598 -0.008990 4.39784 1.80133 11.42895 0.004258 0.005598 -0.008990 ----------------------------------------------------------------------------------- total drift: 0.011206 0.000000 -0.062435 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1224105425 eV energy without entropy= -1367.0885302548 energy(sigma->0) = -1367.10547040 d Force = 0.1077873E-02[-0.185E-03, 0.234E-02] d Energy = 0.1090162E-02-0.123E-04 d Force = 0.3368581E+01[ 0.337E+01, 0.336E+01] d Ewald = 0.3368583E+01-0.144E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5741189E-03 (-0.5566784E-01) number of electron 1119.9999993 magnetization augmentation part 69.9628732 magnetization free energy = -0.134540238507E+04 energy without entropy= -0.134536910727E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1472551E-02 (-0.1404370E-02) number of electron 1119.9999993 magnetization augmentation part 69.9402449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4974 0.4974 free energy = -0.134540385763E+04 energy without entropy= -0.134536608405E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1066176E-02 (-0.2399445E-03) number of electron 1119.9999993 magnetization augmentation part 70.0015334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5458 0.9368 0.1549 free energy = -0.134540492380E+04 energy without entropy= -0.134538060352E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1442568E-02 (-0.3451129E-04) number of electron 1119.9999993 magnetization augmentation part 69.9592920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6654 1.1282 0.7145 0.1533 free energy = -0.134540348123E+04 energy without entropy= -0.134536938174E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.3995074E-04 (-0.2037452E-03) number of electron 1119.9999993 magnetization augmentation part 69.9622435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9321 2.3029 0.9409 0.3311 0.1535 free energy = -0.134540352118E+04 energy without entropy= -0.134536999409E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5711456E-04 (-0.4732939E-04) number of electron 1119.9999993 magnetization augmentation part 69.9586498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9458 2.2599 0.9825 0.9825 0.1533 0.3506 free energy = -0.134540346407E+04 energy without entropy= -0.134536926778E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.6972303E-05 (-0.7985821E-05) number of electron 1119.9999993 magnetization augmentation part 69.9586498 magnetization free energy = -0.134540345710E+04 energy without entropy= -0.134536973562E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1261 2 -39.9841 3 -39.8854 4 -39.8854 5 -44.3362 6 -44.3362 7 -42.9915 8 -42.9915 9 -42.8954 10 -42.9111 11 -41.4877 12 -41.4877 13 -39.9378 14 -39.9378 15 -42.8209 16 -42.8209 17 -94.8984 18 -94.8984 19 -94.9101 20 -94.9101 21 -99.5668 22 -99.5668 23 -99.0811 24 -99.0811 25 -96.5198 26 -96.5198 27 -98.3775 28 -98.3775 29 -96.1744 30 -96.1744 31 -98.2256 32 -98.2256 33 -74.7459 34 -74.7459 35 -74.7126 36 -74.7126 37 -74.6582 38 -74.6582 39 -74.7733 40 -74.7733 41 -74.8474 42 -74.8474 43 -74.6185 44 -74.6185 45 -74.0646 46 -74.0646 47 -74.0577 48 -74.0577 49 -76.2081 50 -75.8465 51 -75.8465 52 -76.0933 53 -76.0933 54 -78.6651 55 -78.6651 56 -79.0470 57 -79.0470 58 -78.9807 59 -78.9807 60 -79.1892 61 -79.1892 62 -78.6758 63 -78.6758 64 -78.7064 65 -78.7064 66 -79.4064 67 -79.4064 68 -78.5502 69 -78.5502 70 -79.3478 71 -80.3438 72 -80.3438 73 -79.3048 74 -79.3048 75 -79.3371 76 -79.3371 77 -80.0308 78 -80.0308 79 -79.2601 80 -75.7141 81 -75.7141 82 -77.8562 83 -77.8562 84 -75.9755 85 -75.9755 86 -77.9248 87 -77.9248 88 -75.9518 89 -75.9518 90 -77.9589 91 -77.9589 92 -76.1709 93 -76.1709 94 -78.1212 95 -78.1212 96 -75.7297 97 -75.7297 98 -78.0536 99 -78.0536 100 -75.8517 101 -75.8517 102 -77.9309 103 -77.9309 104 -76.3124 105 -76.3124 106 -77.7407 107 -77.7407 108 -75.6614 109 -75.6614 110 -77.4335 111 -77.4335 112 -76.6713 113 -78.4952 114 -79.0030 115 -78.2071 116 -76.2269 117 -76.4698 118 -77.5525 119 -77.5525 120 -80.2282 121 -80.2282 122 -77.7256 123 -77.7256 124 -76.3102 125 -76.3102 126 -78.1919 127 -78.1919 128 -76.5782 129 -76.5782 130 -78.8318 131 -78.8318 132 -77.1878 133 -77.1878 134 -80.6355 135 -80.6355 136 -77.8075 137 -77.8075 138 -79.6358 139 -77.7991 140 -77.2190 141 -40.0498 142 -40.1909 143 -39.3508 144 -39.3508 145 -39.2861 146 -39.2861 147 -39.7607 148 -39.7607 149 -39.0854 150 -39.0854 151 -43.2908 152 -43.1274 153 -43.3014 154 -43.3014 155 -43.5427 156 -43.5427 157 -43.1066 158 -43.1066 159 -42.9038 160 -42.9038 161 -42.9716 162 -42.9716 163 -43.1026 164 -43.1026 165 -43.5780 166 -43.5780 167 -42.8360 168 -42.8360 169 -43.0689 170 -43.1481 171 -40.5332 172 -41.6072 173 -40.5571 174 -42.5004 175 -42.5916 176 -40.7408 177 -39.8478 178 -40.2787 179 -42.9016 180 -42.5399 181 -40.1814 182 -40.3619 183 -40.8835 184 -40.8835 185 -43.2013 186 -43.2013 187 -40.6228 188 -40.6228 189 -40.9325 190 -40.9325 191 -43.3659 192 -43.3659 193 -41.4961 194 -41.4961 195 -40.0169 196 -40.0169 197 -41.1970 198 -41.1970 199 -39.8796 200 -39.8796 201 -41.8321 202 -41.8321 203 -40.1524 204 -40.1524 205 -42.3036 206 -42.3036 207 -40.3755 208 -40.3755 209 -42.0820 210 -42.0820 211 -40.8093 212 -40.8093 213 -43.8834 214 -43.8834 215 -41.2302 216 -41.2302 217 -39.9897 218 -39.9897 219 -44.1098 220 -44.1098 221 -41.4763 222 -41.4763 223 -42.9114 224 -40.9866 225 -40.9680 226 -43.4941 227 -41.4330 228 -40.9259 229 -41.1193 230 -39.9980 231 -39.8516 232 -39.8516 233 -40.1061 234 -38.1362 235 -37.5432 236 -37.0553 237 -40.5360 238 -37.9901 239 -37.0371 240 -37.0371 241 -40.6134 242 -40.6134 243 -37.6474 244 -37.6474 245 -98.6277 246 -98.3032 247 -98.1406 248 -98.1406 249 -96.0869 250 -98.1032 251 -96.4592 252 -95.6808 253 -97.4455 254 -96.4246 255 -95.5354 256 -95.5354 257 -98.1779 258 -98.1779 259 -95.9100 260 -95.9100 E-fermi : -0.6544 XC(G=0): -5.2805 alpha+bet : -4.4302 Fermi energy: -0.6543979634 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8187 2.00000 2 -33.3272 2.00000 3 -33.3271 2.00000 4 -33.2462 2.00000 5 -32.8206 2.00000 6 -32.7245 2.00000 7 -32.5905 2.00000 8 -32.5902 2.00000 9 -30.8540 2.00000 10 -30.7209 2.00000 11 -30.3739 2.00000 12 -30.3738 2.00000 13 -30.2682 2.00000 14 -29.7937 2.00000 15 -29.7716 2.00000 16 -29.7715 2.00000 17 -28.0075 2.00000 18 -28.0003 2.00000 19 -27.4332 2.00000 20 -27.4277 2.00000 21 -26.7539 2.00000 22 -26.7481 2.00000 23 -26.6372 2.00000 24 -26.6317 2.00000 25 -25.2004 2.00000 26 -25.1994 2.00000 27 -24.9023 2.00000 28 -24.8956 2.00000 29 -24.8683 2.00000 30 -24.8645 2.00000 31 -24.7738 2.00000 32 -24.7718 2.00000 33 -24.5858 2.00000 34 -24.5827 2.00000 35 -24.5321 2.00000 36 -24.5265 2.00000 37 -24.3156 2.00000 38 -24.1331 2.00000 39 -24.1059 2.00000 40 -24.0945 2.00000 41 -24.0270 2.00000 42 -24.0220 2.00000 43 -23.9137 2.00000 44 -23.8287 2.00000 45 -23.8105 2.00000 46 -23.7964 2.00000 47 -23.7916 2.00000 48 -23.7545 2.00000 49 -23.6786 2.00000 50 -23.6528 2.00000 51 -23.4989 2.00000 52 -23.4778 2.00000 53 -23.3412 2.00000 54 -23.2928 2.00000 55 -23.2910 2.00000 56 -23.2852 2.00000 57 -23.2727 2.00000 58 -23.2666 2.00000 59 -23.2221 2.00000 60 -23.2186 2.00000 61 -23.1363 2.00000 62 -23.1098 2.00000 63 -23.1092 2.00000 64 -22.9937 2.00000 65 -22.9282 2.00000 66 -22.9131 2.00000 67 -22.6444 2.00000 68 -22.6405 2.00000 69 -22.6039 2.00000 70 -22.5958 2.00000 71 -22.5223 2.00000 72 -22.5193 2.00000 73 -22.4825 2.00000 74 -22.4520 2.00000 75 -22.4459 2.00000 76 -22.4363 2.00000 77 -22.4098 2.00000 78 -22.3973 2.00000 79 -22.3499 2.00000 80 -22.3143 2.00000 81 -22.3020 2.00000 82 -22.2963 2.00000 83 -22.2288 2.00000 84 -22.1601 2.00000 85 -22.1564 2.00000 86 -21.9099 2.00000 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11.20186 4.84113 0.002629 0.004435 0.002621 1.26352 4.85374 4.84113 0.002629 -0.004435 0.002621 2.45067 8.02780 1.63417 0.004764 0.000000 -0.010042 3.74118 8.02780 0.71330 0.012891 0.000000 0.002360 0.26179 0.00000 16.02601 -0.009476 0.000000 0.014363 5.50995 8.02780 9.82281 -0.006888 0.000000 -0.008552 9.12266 0.00000 17.41236 -0.010485 0.000000 0.014458 6.41213 8.02780 8.55363 -0.001901 0.000000 0.001963 6.22670 0.00000 6.27829 -0.005329 0.000000 -0.005829 1.08025 0.00000 9.61703 -0.002773 0.000000 -0.001059 4.96842 8.02780 16.31420 -0.010505 0.000000 -0.000315 9.06300 8.02780 19.85511 -0.002712 0.000000 0.003445 5.74638 0.00000 7.75404 0.001590 0.000000 0.004035 1.59092 0.00000 8.12490 0.004976 0.000000 0.006696 4.44675 8.02780 17.79644 -0.010267 0.000000 -0.002751 0.33206 8.02780 18.55482 -0.000880 0.000000 -0.001382 5.63190 2.49003 12.89382 0.000330 0.000973 0.000530 5.63190 13.56557 12.89382 0.000330 -0.000973 0.000530 1.32164 2.59651 2.53103 0.008124 -0.001658 -0.005122 1.32164 13.45909 2.53103 0.008124 0.001658 -0.005122 0.26709 10.37970 12.79036 0.003473 0.002799 -0.004502 0.26709 5.67590 12.79036 0.003473 -0.002799 -0.004502 6.41190 1.96516 14.17208 -0.000371 0.004145 -0.000837 6.41190 14.09044 14.17208 -0.000371 -0.004145 -0.000837 0.31590 2.14104 1.42049 0.002972 -0.001746 -0.002560 0.31590 13.91456 1.42049 0.002972 0.001746 -0.002560 8.90770 9.95868 11.58397 -0.000878 0.001279 -0.005749 8.90770 6.09692 11.58397 -0.000878 -0.001279 -0.005749 1.26342 5.95923 16.31913 0.003092 -0.008511 0.001739 1.26342 10.09637 16.31913 0.003092 0.008511 0.001739 4.73079 13.85887 9.45827 -0.001019 0.001246 -0.003766 4.73079 2.19673 9.45827 -0.001019 -0.001246 -0.003766 9.54473 6.40843 17.02103 -0.001907 0.013365 -0.001690 9.54473 9.64717 17.02103 -0.001907 -0.013365 -0.001690 6.09478 14.26261 8.84453 -0.012813 0.000518 -0.007734 6.09478 1.79299 8.84453 -0.012813 -0.000518 -0.007734 6.95109 2.32880 17.34071 0.008816 -0.006364 0.029009 6.95109 13.72680 17.34071 0.008816 0.006364 0.029009 9.44905 9.94370 9.16717 -0.000141 0.003226 -0.009816 9.44905 6.11190 9.16717 -0.000141 -0.003226 -0.009816 5.80362 1.60738 16.53836 0.035352 -0.004386 0.004687 5.80362 14.44822 16.53836 0.035352 0.004386 0.004687 1.31220 9.77216 8.67793 0.002979 -0.009839 -0.009457 1.31220 6.28344 8.67793 0.002979 0.009839 -0.009457 9.28996 2.05016 13.89603 -0.000217 -0.002771 -0.000053 9.28996 14.00544 13.89603 -0.000217 0.002771 -0.000053 7.11876 2.21968 1.70175 -0.006478 -0.019789 -0.002910 7.11876 13.83592 1.70175 -0.006478 0.019789 -0.002910 6.19709 10.04877 11.97098 0.000805 0.008668 0.005983 6.19709 6.00683 11.97098 0.000805 -0.008668 0.005983 0.09502 3.21627 14.87216 0.000742 0.004614 0.001629 0.09502 12.83933 14.87216 0.000742 -0.004614 0.001629 6.72421 3.75532 1.39011 -0.010372 0.002922 -0.003929 6.72421 12.30028 1.39011 -0.010372 -0.002922 -0.003929 5.98937 11.27294 11.03458 -0.004425 0.003467 -0.004238 5.98937 4.78266 11.03458 -0.004425 -0.003467 -0.004238 5.71468 0.00000 3.80205 0.005835 0.000000 -0.020356 1.20433 0.00000 11.86196 0.001572 0.000000 -0.003622 4.66003 8.02780 13.78731 0.000454 0.000000 0.002076 4.38993 0.00000 4.65887 -0.022268 0.000000 0.000786 2.64458 0.00000 11.10604 0.004281 0.000000 0.009062 3.31105 8.02780 14.62498 -0.000756 0.000000 -0.007180 8.00382 8.02780 1.53032 0.007999 0.000000 -0.001474 4.48557 8.02780 4.04568 0.009048 0.000000 -0.000878 5.53846 13.14851 4.35454 -0.001114 0.006089 0.002899 5.53846 2.90709 4.35454 -0.001114 -0.006089 0.002899 9.59603 0.00000 4.06574 -0.004315 0.000000 0.003322 7.07590 0.00000 11.85775 -0.006557 0.000000 0.000408 8.43388 8.02780 14.24579 -0.005611 0.000000 0.010636 3.37234 0.00000 14.13370 -0.002358 0.000000 0.007620 3.40291 0.00000 1.25701 0.010003 0.000000 0.004734 2.38648 8.02780 11.68425 0.000950 0.000000 -0.005284 4.42799 4.99293 14.24389 -0.000368 0.001293 -0.005153 4.42799 11.06267 14.24389 -0.000368 -0.001293 -0.005153 2.75709 5.03513 2.01313 -0.001823 0.003675 -0.001264 2.75709 11.02047 2.01313 -0.001823 -0.003675 -0.001264 1.63132 12.85873 12.03218 0.007177 -0.002422 -0.005824 1.63132 3.19687 12.03218 0.007177 0.002422 -0.005824 1.22915 8.02780 3.36393 0.005601 0.000000 -0.000265 7.46319 8.02780 4.97309 -0.004390 0.000000 -0.000476 2.71730 14.13305 3.68076 -0.006745 -0.002114 -0.000669 2.71730 1.92255 3.68076 -0.006745 0.002114 -0.000669 0.17722 0.00000 13.52675 0.005551 0.000000 0.004392 6.47338 0.00000 1.94831 0.000360 0.000000 -0.001452 5.63380 8.02780 11.92478 0.010964 0.000000 -0.008940 6.38427 0.00000 14.95220 -0.000523 0.000000 0.008402 0.40230 0.00000 0.95227 -0.007033 0.000000 0.001398 8.96229 8.02780 10.36572 0.000879 0.000000 0.007107 1.54711 6.22845 14.07125 0.001787 -0.000586 -0.002634 1.54711 9.82715 14.07125 0.001787 0.000586 -0.002634 5.60524 5.91546 1.28932 0.001669 -0.001765 0.008034 5.60524 10.14014 1.28932 0.001669 0.001765 0.008034 4.39772 14.25447 11.42862 0.004090 -0.006373 -0.008493 4.39772 1.80113 11.42862 0.004090 0.006373 -0.008493 ----------------------------------------------------------------------------------- total drift: 0.010313 0.000000 -0.064881 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1239407195 eV energy without entropy= -1367.0902192478 energy(sigma->0) = -1367.10707998 d Force = 0.1517575E-02[ 0.103E-02, 0.200E-02] d Energy = 0.1530177E-02-0.126E-04 d Force =-0.2414150E-01[-0.225E-01,-0.258E-01] d Ewald =-0.2413800E-01-0.350E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001530 1 .order -0.001518 -0.002000 -0.001035 (g-gl).g = 0.807E-02 g.g = 0.720E-02 gl.gl = 0.849E-02 g(Force) = 0.720E-02 g(Stress)= 0.000E+00 ortho =-0.442E-03 gamma = 0.95004 trial = 0.29519 opt step = 0.61146 (harmonic = 0.61146) maximal distance =0.00639846 next E = -1367.124482 (d E = -0.00207) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5765672E-03 (-0.6391220E-01) number of electron 1119.9999993 magnetization augmentation part 69.9624369 magnetization free energy = -0.134540288750E+04 energy without entropy= -0.134536974470E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1738641E-02 (-0.1618773E-02) number of electron 1119.9999993 magnetization augmentation part 69.9364281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4727 0.4727 free energy = -0.134540462614E+04 energy without entropy= -0.134536639768E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1142721E-02 (-0.2643488E-03) number of electron 1119.9999993 magnetization augmentation part 70.0028612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5454 0.9366 0.1543 free energy = -0.134540576886E+04 energy without entropy= -0.134538203113E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1619980E-02 (-0.3864617E-04) number of electron 1119.9999993 magnetization augmentation part 69.9589845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6759 1.1311 0.7431 0.1535 free energy = -0.134540414888E+04 energy without entropy= -0.134537020692E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.5178657E-04 (-0.2353675E-03) number of electron 1119.9999993 magnetization augmentation part 69.9614594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9364 2.3163 0.9422 0.1537 0.3334 free energy = -0.134540420067E+04 energy without entropy= -0.134537074089E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.7012965E-04 (-0.5563365E-04) number of electron 1119.9999993 magnetization augmentation part 69.9573701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 2.2569 0.9782 0.9782 0.1535 0.3552 free energy = -0.134540413054E+04 energy without entropy= -0.134536989887E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.9619253E-05 (-0.1028880E-04) number of electron 1119.9999993 magnetization augmentation part 69.9603799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 2.3466 1.1328 1.1328 0.7690 0.1535 0.3568 free energy = -0.134540412092E+04 energy without entropy= -0.134537047870E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.7533235E-06 (-0.9988693E-06) number of electron 1119.9999993 magnetization augmentation part 69.9603799 magnetization free energy = -0.134540412168E+04 energy without entropy= -0.134537042580E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1304 2 -39.9887 3 -39.8856 4 -39.8856 5 -44.3360 6 -44.3360 7 -42.9948 8 -42.9948 9 -42.8925 10 -42.9130 11 -41.4870 12 -41.4870 13 -39.9364 14 -39.9364 15 -42.8185 16 -42.8185 17 -94.8970 18 -94.8970 19 -94.9111 20 -94.9111 21 -99.5663 22 -99.5663 23 -99.0824 24 -99.0824 25 -96.5196 26 -96.5196 27 -98.3766 28 -98.3766 29 -96.1767 30 -96.1767 31 -98.2237 32 -98.2237 33 -74.7477 34 -74.7477 35 -74.7087 36 -74.7087 37 -74.6505 38 -74.6505 39 -74.7785 40 -74.7785 41 -74.8526 42 -74.8526 43 -74.6200 44 -74.6200 45 -74.0671 46 -74.0671 47 -74.0561 48 -74.0561 49 -76.2097 50 -75.8460 51 -75.8460 52 -76.0900 53 -76.0900 54 -78.6632 55 -78.6632 56 -79.0484 57 -79.0484 58 -78.9796 59 -78.9796 60 -79.1853 61 -79.1853 62 -78.6785 63 -78.6785 64 -78.7092 65 -78.7092 66 -79.4083 67 -79.4083 68 -78.5496 69 -78.5496 70 -79.3491 71 -80.3425 72 -80.3425 73 -79.3045 74 -79.3045 75 -79.3391 76 -79.3391 77 -80.0262 78 -80.0262 79 -79.2607 80 -75.7173 81 -75.7173 82 -77.8582 83 -77.8582 84 -75.9725 85 -75.9725 86 -77.9211 87 -77.9211 88 -75.9514 89 -75.9514 90 -77.9612 91 -77.9612 92 -76.1713 93 -76.1713 94 -78.1215 95 -78.1215 96 -75.7314 97 -75.7314 98 -78.0539 99 -78.0539 100 -75.8531 101 -75.8531 102 -77.9271 103 -77.9271 104 -76.3134 105 -76.3134 106 -77.7397 107 -77.7397 108 -75.6630 109 -75.6630 110 -77.4293 111 -77.4293 112 -76.6744 113 -78.4954 114 -78.9980 115 -78.2063 116 -76.2277 117 -76.4707 118 -77.5522 119 -77.5522 120 -80.2293 121 -80.2293 122 -77.7256 123 -77.7256 124 -76.3105 125 -76.3105 126 -78.1891 127 -78.1891 128 -76.5763 129 -76.5763 130 -78.8338 131 -78.8338 132 -77.1879 133 -77.1879 134 -80.6353 135 -80.6353 136 -77.8057 137 -77.8057 138 -79.6361 139 -77.7967 140 -77.2191 141 -40.0536 142 -40.1918 143 -39.3482 144 -39.3482 145 -39.2829 146 -39.2829 147 -39.7592 148 -39.7592 149 -39.0818 150 -39.0818 151 -43.2896 152 -43.1256 153 -43.2997 154 -43.2997 155 -43.5362 156 -43.5362 157 -43.1072 158 -43.1072 159 -42.8980 160 -42.8980 161 -42.9754 162 -42.9754 163 -43.1042 164 -43.1042 165 -43.5772 166 -43.5772 167 -42.8279 168 -42.8279 169 -43.0776 170 -43.1373 171 -40.5349 172 -41.6065 173 -40.5597 174 -42.5045 175 -42.5808 176 -40.7411 177 -39.8447 178 -40.2775 179 -42.8977 180 -42.5350 181 -40.1862 182 -40.3627 183 -40.8839 184 -40.8839 185 -43.2041 186 -43.2041 187 -40.6241 188 -40.6241 189 -40.9331 190 -40.9331 191 -43.3646 192 -43.3646 193 -41.4959 194 -41.4959 195 -40.0172 196 -40.0172 197 -41.1964 198 -41.1964 199 -39.8790 200 -39.8790 201 -41.8276 202 -41.8276 203 -40.1505 204 -40.1505 205 -42.3052 206 -42.3052 207 -40.3696 208 -40.3696 209 -42.0839 210 -42.0839 211 -40.8081 212 -40.8081 213 -43.8801 214 -43.8801 215 -41.2291 216 -41.2291 217 -39.9902 218 -39.9902 219 -44.1069 220 -44.1069 221 -41.4743 222 -41.4743 223 -42.9119 224 -40.9858 225 -40.9688 226 -43.4934 227 -41.4299 228 -40.9251 229 -41.1182 230 -40.0000 231 -39.8507 232 -39.8507 233 -40.1059 234 -38.1346 235 -37.5433 236 -37.0552 237 -40.5353 238 -37.9889 239 -37.0369 240 -37.0369 241 -40.6118 242 -40.6118 243 -37.6463 244 -37.6463 245 -98.6251 246 -98.3023 247 -98.1399 248 -98.1399 249 -96.0857 250 -98.1045 251 -96.4585 252 -95.6801 253 -97.4475 254 -96.4233 255 -95.5355 256 -95.5355 257 -98.1775 258 -98.1775 259 -95.9075 260 -95.9075 E-fermi : -0.6542 XC(G=0): -5.2802 alpha+bet : -4.4302 Fermi energy: -0.6542350148 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8175 2.00000 2 -33.3256 2.00000 3 -33.3255 2.00000 4 -33.2456 2.00000 5 -32.8204 2.00000 6 -32.7264 2.00000 7 -32.5896 2.00000 8 -32.5893 2.00000 9 -30.8524 2.00000 10 -30.7197 2.00000 11 -30.3728 2.00000 12 -30.3728 2.00000 13 -30.2682 2.00000 14 -29.7936 2.00000 15 -29.7714 2.00000 16 -29.7713 2.00000 17 -28.0080 2.00000 18 -28.0008 2.00000 19 -27.4292 2.00000 20 -27.4237 2.00000 21 -26.7550 2.00000 22 -26.7492 2.00000 23 -26.6388 2.00000 24 -26.6332 2.00000 25 -25.1984 2.00000 26 -25.1974 2.00000 27 -24.8972 2.00000 28 -24.8905 2.00000 29 -24.8646 2.00000 30 -24.8609 2.00000 31 -24.7747 2.00000 32 -24.7727 2.00000 33 -24.5815 2.00000 34 -24.5784 2.00000 35 -24.5309 2.00000 36 -24.5254 2.00000 37 -24.3149 2.00000 38 -24.1309 2.00000 39 -24.1039 2.00000 40 -24.0947 2.00000 41 -24.0289 2.00000 42 -24.0241 2.00000 43 -23.9133 2.00000 44 -23.8290 2.00000 45 -23.8092 2.00000 46 -23.7993 2.00000 47 -23.7913 2.00000 48 -23.7542 2.00000 49 -23.6764 2.00000 50 -23.6494 2.00000 51 -23.5008 2.00000 52 -23.4797 2.00000 53 -23.3410 2.00000 54 -23.2961 2.00000 55 -23.2920 2.00000 56 -23.2902 2.00000 57 -23.2773 2.00000 58 -23.2713 2.00000 59 -23.2195 2.00000 60 -23.2167 2.00000 61 -23.1365 2.00000 62 -23.1072 2.00000 63 -23.1068 2.00000 64 -22.9920 2.00000 65 -22.9259 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13.63164 6.36235 -0.002324 -0.000156 -0.005439 2.56614 2.42396 6.36235 -0.002324 0.000156 -0.005439 1.22162 14.32412 6.81119 0.004825 -0.003170 0.001943 1.22162 1.73148 6.81119 0.004825 0.003170 0.001943 8.02792 10.47339 7.32940 0.001454 -0.003603 -0.003624 8.02792 5.58221 7.32940 0.001454 0.003603 -0.003624 6.86098 9.68220 6.62911 -0.010619 -0.001781 0.002929 6.86098 6.37340 6.62911 -0.010619 0.001781 0.002929 0.72881 10.05836 3.90235 -0.002793 -0.007290 0.002247 0.72881 5.99724 3.90235 -0.002793 0.007290 0.002247 1.26411 11.20203 4.84149 -0.001822 -0.000818 -0.004958 1.26411 4.85357 4.84149 -0.001822 0.000818 -0.004958 2.45073 8.02780 1.63414 -0.005771 0.000000 0.020050 3.74145 8.02780 0.71346 -0.031139 0.000000 0.001325 0.26075 0.00000 16.02709 -0.006589 0.000000 0.015422 5.51002 8.02780 9.82276 -0.007267 0.000000 -0.010106 9.12212 0.00000 17.41337 -0.010263 0.000000 0.016961 6.41179 8.02780 8.55346 0.011896 0.000000 -0.001225 6.22617 0.00000 6.27831 0.005575 0.000000 0.016293 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-0.000423 -0.005885 1.26419 5.95941 16.31850 0.000741 -0.008860 0.000427 1.26419 10.09619 16.31850 0.000741 0.008860 0.000427 4.73046 13.85824 9.45737 0.002477 0.004054 -0.001026 4.73046 2.19736 9.45737 0.002477 -0.004054 -0.001026 9.54521 6.40766 17.02133 0.003570 0.014038 -0.003664 9.54521 9.64794 17.02133 0.003570 -0.014038 -0.003664 6.09552 14.26192 8.84421 -0.019231 0.001039 -0.005424 6.09552 1.79368 8.84421 -0.019231 -0.001039 -0.005424 6.95281 2.32816 17.34402 0.014981 -0.004183 0.029295 6.95281 13.72744 17.34402 0.014981 0.004183 0.029295 9.44908 9.94422 9.16706 -0.001704 0.002538 -0.008909 9.44908 6.11138 9.16706 -0.001704 -0.002538 -0.008909 5.80600 1.60733 16.53972 0.040512 0.005352 0.017675 5.80600 14.44827 16.53972 0.040512 -0.005352 0.017675 1.31198 9.77214 8.67772 0.004187 -0.010248 -0.010012 1.31198 6.28346 8.67772 0.004187 0.010248 -0.010012 9.29011 2.05002 13.89643 -0.001716 -0.000937 -0.002493 9.29011 14.00558 13.89643 -0.001716 0.000937 -0.002493 7.11819 2.21913 1.70108 -0.003409 -0.010394 0.002886 7.11819 13.83647 1.70108 -0.003409 0.010394 0.002886 6.19696 10.04847 11.97157 -0.000774 0.007049 0.003108 6.19696 6.00713 11.97157 -0.000774 -0.007049 0.003108 0.09483 3.21607 14.87216 0.002670 0.009306 0.007218 0.09483 12.83953 14.87216 0.002670 -0.009306 0.007218 6.72352 3.75509 1.39097 -0.003554 -0.001344 0.002029 6.72352 12.30051 1.39097 -0.003554 0.001344 0.002029 5.98961 11.27364 11.03557 -0.004895 -0.001160 -0.002807 5.98961 4.78196 11.03557 -0.004895 0.001160 -0.002807 5.71461 0.00000 3.80260 0.004915 0.000000 -0.020104 1.20391 0.00000 11.86247 0.001803 0.000000 0.001176 4.66022 8.02780 13.78662 0.004054 0.000000 -0.001395 4.38951 0.00000 4.65923 -0.018623 0.000000 0.000562 2.64469 0.00000 11.10682 0.001080 0.000000 0.010980 3.31148 8.02780 14.62442 0.003256 0.000000 -0.005908 8.00514 8.02780 1.52970 0.006852 0.000000 -0.000796 4.48602 8.02780 4.04436 0.008969 0.000000 0.000442 5.53840 13.14882 4.35434 -0.001593 0.005906 0.004541 5.53840 2.90678 4.35434 -0.001593 -0.005906 0.004541 9.59543 0.00000 4.06596 -0.004197 0.000000 0.003829 7.07602 0.00000 11.85760 -0.007711 0.000000 0.000299 8.43478 8.02780 14.24546 -0.007165 0.000000 0.012016 3.37288 0.00000 14.13328 -0.003081 0.000000 0.008032 3.40233 0.00000 1.25771 0.012659 0.000000 0.003814 2.38748 8.02780 11.68461 -0.001399 0.000000 -0.006849 4.42795 4.99252 14.24380 -0.000360 0.001747 -0.006404 4.42795 11.06308 14.24380 -0.000360 -0.001747 -0.006404 2.75709 5.03568 2.01315 -0.003245 0.003420 -0.001845 2.75709 11.01992 2.01315 -0.003245 -0.003420 -0.001845 1.63095 12.85860 12.03237 0.008545 -0.002813 -0.007291 1.63095 3.19700 12.03237 0.008545 0.002813 -0.007291 1.22945 8.02780 3.36403 0.004735 0.000000 0.000503 7.46401 8.02780 4.97326 -0.006058 0.000000 -0.000963 2.71725 14.13267 3.68062 -0.007278 -0.001043 -0.000323 2.71725 1.92293 3.68062 -0.007278 0.001043 -0.000323 0.17673 0.00000 13.52670 0.006186 0.000000 0.006988 6.47362 0.00000 1.94909 -0.000335 0.000000 -0.003165 5.63430 8.02780 11.92481 0.011827 0.000000 -0.009159 6.38505 0.00000 14.95235 -0.002901 0.000000 0.009806 0.40294 0.00000 0.95295 -0.008685 0.000000 0.000572 8.96217 8.02780 10.36570 0.002070 0.000000 0.006740 1.54690 6.22853 14.07111 0.003099 -0.000742 -0.002354 1.54690 9.82707 14.07111 0.003099 0.000742 -0.002354 5.60523 5.91578 1.28918 0.001744 -0.002410 0.008475 5.60523 10.13982 1.28918 0.001744 0.002410 0.008475 4.39760 14.25468 11.42827 0.004500 -0.007802 -0.007449 4.39760 1.80092 11.42827 0.004500 0.007802 -0.007449 ----------------------------------------------------------------------------------- total drift: 0.024885 0.000000 -0.065358 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1244763358 eV energy without entropy= -1367.0907804632 energy(sigma->0) = -1367.10762840 d Force = 0.5382944E-03[-0.320E-04, 0.111E-02] d Energy = 0.5356163E-03 0.268E-05 d Force =-0.2224785E-01[-0.204E-01,-0.241E-01] d Ewald =-0.2224609E-01-0.176E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4406213E-03 (-0.5493796E-01) number of electron 1119.9999993 magnetization augmentation part 69.9593508 magnetization free energy = -0.134540456154E+04 energy without entropy= -0.134537092021E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1159337E-02 (-0.1281274E-02) number of electron 1119.9999993 magnetization augmentation part 69.9571715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9287 0.9287 free energy = -0.134540572088E+04 energy without entropy= -0.134537167984E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6265676E-05 (-0.4646441E-04) number of electron 1119.9999993 magnetization augmentation part 69.9690938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6496 0.9429 0.3563 free energy = -0.134540572715E+04 energy without entropy= -0.134537412804E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.2364621E-04 (-0.1059948E-04) number of electron 1119.9999993 magnetization augmentation part 69.9465376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8118 1.2911 1.0017 0.1426 free energy = -0.134540575079E+04 energy without entropy= -0.134536958311E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.7731341E-04 (-0.7589758E-04) number of electron 1119.9999993 magnetization augmentation part 69.9610790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8550 1.9100 0.9887 0.3842 0.1369 free energy = -0.134540567348E+04 energy without entropy= -0.134537244442E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3896939E-04 (-0.4682320E-04) number of electron 1119.9999993 magnetization augmentation part 69.9600002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9113 2.1032 0.9768 0.9768 0.3621 0.1376 free energy = -0.134540563451E+04 energy without entropy= -0.134537215204E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.1254230E-06 (-0.2467851E-05) number of electron 1119.9999993 magnetization augmentation part 69.9600002 magnetization free energy = -0.134540563463E+04 energy without entropy= -0.134537197662E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1274 2 -39.9877 3 -39.8850 4 -39.8850 5 -44.3358 6 -44.3358 7 -42.9953 8 -42.9953 9 -42.8927 10 -42.9116 11 -41.4858 12 -41.4858 13 -39.9373 14 -39.9373 15 -42.8170 16 -42.8170 17 -94.8974 18 -94.8974 19 -94.9120 20 -94.9120 21 -99.5667 22 -99.5667 23 -99.0807 24 -99.0807 25 -96.5178 26 -96.5178 27 -98.3764 28 -98.3764 29 -96.1760 30 -96.1760 31 -98.2233 32 -98.2233 33 -74.7480 34 -74.7480 35 -74.7067 36 -74.7067 37 -74.6552 38 -74.6552 39 -74.7749 40 -74.7749 41 -74.8529 42 -74.8529 43 -74.6226 44 -74.6226 45 -74.0680 46 -74.0680 47 -74.0571 48 -74.0571 49 -76.2081 50 -75.8434 51 -75.8434 52 -76.0855 53 -76.0855 54 -78.6608 55 -78.6608 56 -79.0488 57 -79.0488 58 -78.9799 59 -78.9799 60 -79.1893 61 -79.1893 62 -78.6762 63 -78.6762 64 -78.7096 65 -78.7096 66 -79.4052 67 -79.4052 68 -78.5477 69 -78.5477 70 -79.3498 71 -80.3444 72 -80.3444 73 -79.3056 74 -79.3056 75 -79.3410 76 -79.3410 77 -80.0231 78 -80.0231 79 -79.2618 80 -75.7178 81 -75.7178 82 -77.8552 83 -77.8552 84 -75.9717 85 -75.9717 86 -77.9250 87 -77.9250 88 -75.9521 89 -75.9521 90 -77.9609 91 -77.9609 92 -76.1669 93 -76.1669 94 -78.1162 95 -78.1162 96 -75.7313 97 -75.7313 98 -78.0542 99 -78.0542 100 -75.8517 101 -75.8517 102 -77.9257 103 -77.9257 104 -76.3115 105 -76.3115 106 -77.7408 107 -77.7408 108 -75.6622 109 -75.6622 110 -77.4311 111 -77.4311 112 -76.6760 113 -78.4962 114 -78.9949 115 -78.2062 116 -76.2256 117 -76.4718 118 -77.5518 119 -77.5518 120 -80.2295 121 -80.2295 122 -77.7249 123 -77.7249 124 -76.3113 125 -76.3113 126 -78.1867 127 -78.1867 128 -76.5732 129 -76.5732 130 -78.8343 131 -78.8343 132 -77.1867 133 -77.1867 134 -80.6358 135 -80.6358 136 -77.8058 137 -77.8058 138 -79.6345 139 -77.7947 140 -77.2181 141 -40.0532 142 -40.1850 143 -39.3459 144 -39.3459 145 -39.2756 146 -39.2756 147 -39.7526 148 -39.7526 149 -39.0664 150 -39.0664 151 -43.2897 152 -43.1309 153 -43.3040 154 -43.3040 155 -43.5425 156 -43.5425 157 -43.1059 158 -43.1059 159 -42.8985 160 -42.8985 161 -42.9767 162 -42.9767 163 -43.1067 164 -43.1067 165 -43.5730 166 -43.5730 167 -42.8218 168 -42.8218 169 -43.0765 170 -43.1418 171 -40.5411 172 -41.6077 173 -40.5579 174 -42.5046 175 -42.5786 176 -40.7389 177 -39.8451 178 -40.2799 179 -42.8932 180 -42.5370 181 -40.1783 182 -40.3626 183 -40.8839 184 -40.8839 185 -43.2024 186 -43.2024 187 -40.6228 188 -40.6228 189 -40.9336 190 -40.9336 191 -43.3657 192 -43.3657 193 -41.4939 194 -41.4939 195 -40.0161 196 -40.0161 197 -41.1969 198 -41.1969 199 -39.8802 200 -39.8802 201 -41.8295 202 -41.8295 203 -40.1421 204 -40.1421 205 -42.3080 206 -42.3080 207 -40.3719 208 -40.3719 209 -42.0821 210 -42.0821 211 -40.8071 212 -40.8071 213 -43.8743 214 -43.8743 215 -41.2300 216 -41.2300 217 -39.9876 218 -39.9876 219 -44.1064 220 -44.1064 221 -41.4716 222 -41.4716 223 -42.9019 224 -40.9853 225 -40.9675 226 -43.4871 227 -41.4273 228 -40.9243 229 -41.1192 230 -40.0009 231 -39.8501 232 -39.8501 233 -40.1063 234 -38.1321 235 -37.5412 236 -37.0539 237 -40.5361 238 -37.9889 239 -37.0368 240 -37.0368 241 -40.6114 242 -40.6114 243 -37.6450 244 -37.6450 245 -98.6255 246 -98.2989 247 -98.1408 248 -98.1408 249 -96.0832 250 -98.1085 251 -96.4582 252 -95.6775 253 -97.4491 254 -96.4223 255 -95.5354 256 -95.5354 257 -98.1775 258 -98.1775 259 -95.9050 260 -95.9050 E-fermi : -0.6550 XC(G=0): -5.2773 alpha+bet : -4.4302 Fermi energy: -0.6549929307 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8184 2.00000 2 -33.3253 2.00000 3 -33.3252 2.00000 4 -33.2464 2.00000 5 -32.8208 2.00000 6 -32.7271 2.00000 7 -32.5890 2.00000 8 -32.5887 2.00000 9 -30.8499 2.00000 10 -30.7197 2.00000 11 -30.3715 2.00000 12 -30.3715 2.00000 13 -30.2662 2.00000 14 -29.7922 2.00000 15 -29.7713 2.00000 16 -29.7712 2.00000 17 -28.0082 2.00000 18 -28.0010 2.00000 19 -27.4276 2.00000 20 -27.4222 2.00000 21 -26.7545 2.00000 22 -26.7488 2.00000 23 -26.6373 2.00000 24 -26.6317 2.00000 25 -25.1969 2.00000 26 -25.1960 2.00000 27 -24.8964 2.00000 28 -24.8897 2.00000 29 -24.8674 2.00000 30 -24.8637 2.00000 31 -24.7747 2.00000 32 -24.7727 2.00000 33 -24.5776 2.00000 34 -24.5745 2.00000 35 -24.5318 2.00000 36 -24.5262 2.00000 37 -24.3084 2.00000 38 -24.1316 2.00000 39 -24.1044 2.00000 40 -24.0970 2.00000 41 -24.0304 2.00000 42 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13.45874 2.53018 0.010062 -0.001851 -0.001779 0.26675 10.37973 12.78991 0.004702 0.002561 -0.006473 0.26675 5.67587 12.78991 0.004702 -0.002561 -0.006473 6.41153 1.96589 14.17242 -0.000873 -0.003232 0.002219 6.41153 14.08971 14.17242 -0.000873 0.003232 0.002219 0.31631 2.14098 1.42027 0.001319 0.004613 -0.001377 0.31631 13.91462 1.42027 0.001319 -0.004613 -0.001377 8.90745 9.95906 11.58322 0.000837 0.003533 -0.003320 8.90745 6.09654 11.58322 0.000837 -0.003533 -0.003320 1.26490 5.95941 16.31794 -0.003987 -0.008353 0.004348 1.26490 10.09619 16.31794 -0.003987 0.008353 0.004348 4.73021 13.85775 9.45655 0.004034 0.006531 0.005035 4.73021 2.19785 9.45655 0.004034 -0.006531 0.005035 9.54570 6.40722 17.02153 0.003875 0.016293 -0.007302 9.54570 9.64838 17.02153 0.003875 -0.016293 -0.007302 6.09585 14.26133 8.84383 -0.004203 0.011546 0.003763 6.09585 1.79427 8.84383 -0.004203 -0.011546 0.003763 6.95460 2.32752 17.34745 0.001811 -0.005589 0.029605 6.95460 13.72808 17.34745 0.001811 0.005589 0.029605 9.44907 9.94472 9.16681 -0.005956 0.000477 -0.003116 9.44907 6.11088 9.16681 -0.005956 -0.000477 -0.003116 5.80881 1.60738 16.54123 0.037691 -0.006182 0.002050 5.80881 14.44822 16.54123 0.037691 0.006182 0.002050 1.31186 9.77195 8.67737 0.000148 -0.005921 -0.011226 1.31186 6.28365 8.67737 0.000148 0.005921 -0.011226 9.29021 2.04987 13.89674 -0.002445 -0.003454 -0.004241 9.29021 14.00573 13.89674 -0.002445 0.003454 -0.004241 7.11762 2.21845 1.70054 0.001682 0.010888 0.011993 7.11762 13.83715 1.70054 0.001682 -0.010888 0.011993 6.19683 10.04833 11.97214 -0.001339 0.002209 0.001718 6.19683 6.00727 11.97214 -0.001339 -0.002209 0.001718 0.09471 3.21606 14.87229 0.000885 0.009870 0.003474 0.09471 12.83954 14.87229 0.000885 -0.009870 0.003474 6.72285 3.75487 1.39177 -0.000152 -0.002123 0.004519 6.72285 12.30073 1.39177 -0.000152 0.002123 0.004519 5.98974 11.27423 11.03639 -0.001264 -0.007109 0.008762 5.98974 4.78137 11.03639 -0.001264 0.007109 0.008762 5.71464 0.00000 3.80274 -0.005323 0.000000 0.010616 1.20358 0.00000 11.86293 0.000318 0.000000 0.007645 4.66047 8.02780 13.78598 0.005646 0.000000 -0.000226 4.38881 0.00000 4.65956 0.001687 0.000000 0.003565 2.64482 0.00000 11.10771 -0.001402 0.000000 0.012077 3.31191 8.02780 14.62382 0.004037 0.000000 -0.004672 8.00643 8.02780 1.52914 0.004141 0.000000 0.000003 4.48657 8.02780 4.04320 0.008426 0.000000 0.004664 5.53833 13.14919 4.35424 -0.001389 0.005637 0.006128 5.53833 2.90641 4.35424 -0.001389 -0.005637 0.006128 9.59483 0.00000 4.06621 -0.003477 0.000000 0.003171 7.07600 0.00000 11.85748 -0.008216 0.000000 -0.000118 8.43545 8.02780 14.24537 -0.008367 0.000000 0.014219 3.37329 0.00000 14.13304 -0.003168 0.000000 0.008367 3.40204 0.00000 1.25839 0.014794 0.000000 0.003408 2.38834 8.02780 11.68480 -0.002138 0.000000 -0.007065 4.42790 4.99218 14.24361 -0.000606 0.002001 -0.006264 4.42790 11.06342 14.24361 -0.000606 -0.002001 -0.006264 2.75703 5.03622 2.01313 -0.003681 0.003521 -0.001479 2.75703 11.01938 2.01313 -0.003681 -0.003521 -0.001479 1.63078 12.85845 12.03242 0.009315 -0.002368 -0.008063 1.63078 3.19715 12.03242 0.009315 0.002368 -0.008063 1.22979 8.02780 3.36414 0.004120 0.000000 -0.000056 7.46463 8.02780 4.97340 -0.007367 0.000000 -0.000992 2.71708 14.13231 3.68048 -0.007873 -0.001096 -0.000935 2.71708 1.92329 3.68048 -0.007873 0.001096 -0.000935 0.17640 0.00000 13.52678 0.006126 0.000000 0.007934 6.47382 0.00000 1.94973 -0.001155 0.000000 -0.002718 5.63494 8.02780 11.92469 0.010460 0.000000 -0.009691 6.38569 0.00000 14.95265 -0.004019 0.000000 0.009546 0.40336 0.00000 0.95356 -0.010219 0.000000 -0.001138 8.96210 8.02780 10.36580 0.003109 0.000000 0.005758 1.54677 6.22858 14.07093 0.003424 -0.000748 -0.003444 1.54677 9.82702 14.07093 0.003424 0.000748 -0.003444 5.60526 5.91602 1.28920 0.001776 -0.003015 0.007898 5.60526 10.13958 1.28920 0.001776 0.003015 0.007898 4.39757 14.25473 11.42783 0.004855 -0.008479 -0.005308 4.39757 1.80087 11.42783 0.004855 0.008479 -0.005308 ----------------------------------------------------------------------------------- total drift: 0.004524 0.000000 -0.068637 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1263152485 eV energy without entropy= -1367.0926572308 energy(sigma->0) = -1367.10948624 d Force = 0.1844373E-02[ 0.142E-02, 0.227E-02] d Energy = 0.1838913E-02 0.546E-05 d Force =-0.2288676E+01[-0.229E+01,-0.229E+01] d Ewald =-0.2288676E+01 0.233E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001839 1 .order -0.001844 -0.002273 -0.001416 (g-gl).g = 0.562E-02 g.g = 0.642E-02 gl.gl = 0.720E-02 g(Force) = 0.642E-02 g(Stress)= 0.000E+00 ortho =-0.101E-03 gamma = 0.78115 trial = 0.35844 opt step = 0.95065 (harmonic = 0.95065) maximal distance =0.00911435 next E = -1367.127490 (d E = -0.00301) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2339093E-02 (-0.1498925E+00) number of electron 1119.9999993 magnetization augmentation part 69.9576268 magnetization free energy = -0.134540329542E+04 energy without entropy= -0.134536969011E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3171352E-02 (-0.3506484E-02) number of electron 1119.9999993 magnetization augmentation part 69.9566687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9337 0.9337 free energy = -0.134540646677E+04 energy without entropy= -0.134537272824E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1482279E-03 (-0.1639283E-03) number of electron 1119.9999993 magnetization augmentation part 69.9612769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9523 0.9523 0.9523 free energy = -0.134540631854E+04 energy without entropy= -0.134537344540E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1506830E-03 (-0.1651031E-03) number of electron 1119.9999993 magnetization augmentation part 69.9402461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8855 1.4212 1.0008 0.2346 free energy = -0.134540646922E+04 energy without entropy= -0.134536957311E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1895755E-04 (-0.3033651E-04) number of electron 1119.9999993 magnetization augmentation part 69.9741768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8525 1.8891 0.9841 0.3972 0.1396 free energy = -0.134540648818E+04 energy without entropy= -0.134537655593E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2681142E-03 (-0.8285116E-04) number of electron 1119.9999993 magnetization augmentation part 69.9583330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9107 2.1220 0.9651 0.9651 0.3595 0.1419 free energy = -0.134540622007E+04 energy without entropy= -0.134537281920E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1968816E-05 (-0.8675082E-05) number of electron 1119.9999993 magnetization augmentation part 69.9583330 magnetization free energy = -0.134540622204E+04 energy without entropy= -0.134537269699E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1223 2 -39.9861 3 -39.8841 4 -39.8841 5 -44.3352 6 -44.3352 7 -42.9960 8 -42.9960 9 -42.8931 10 -42.9090 11 -41.4840 12 -41.4840 13 -39.9392 14 -39.9392 15 -42.8145 16 -42.8145 17 -94.8976 18 -94.8976 19 -94.9135 20 -94.9135 21 -99.5673 22 -99.5673 23 -99.0777 24 -99.0777 25 -96.5150 26 -96.5150 27 -98.3761 28 -98.3761 29 -96.1747 30 -96.1747 31 -98.2226 32 -98.2226 33 -74.7480 34 -74.7480 35 -74.7037 36 -74.7037 37 -74.6632 38 -74.6632 39 -74.7688 40 -74.7688 41 -74.8534 42 -74.8534 43 -74.6264 44 -74.6264 45 -74.0697 46 -74.0697 47 -74.0580 48 -74.0580 49 -76.2053 50 -75.8392 51 -75.8392 52 -76.0778 53 -76.0778 54 -78.6564 55 -78.6564 56 -79.0492 57 -79.0492 58 -78.9803 59 -78.9803 60 -79.1958 61 -79.1958 62 -78.6720 63 -78.6720 64 -78.7103 65 -78.7103 66 -79.4003 67 -79.4003 68 -78.5445 69 -78.5445 70 -79.3505 71 -80.3475 72 -80.3475 73 -79.3071 74 -79.3071 75 -79.3440 76 -79.3440 77 -80.0175 78 -80.0175 79 -79.2636 80 -75.7185 81 -75.7185 82 -77.8503 83 -77.8503 84 -75.9705 85 -75.9705 86 -77.9309 87 -77.9309 88 -75.9536 89 -75.9536 90 -77.9603 91 -77.9603 92 -76.1600 93 -76.1600 94 -78.1078 95 -78.1078 96 -75.7300 97 -75.7300 98 -78.0544 99 -78.0544 100 -75.8500 101 -75.8500 102 -77.9237 103 -77.9237 104 -76.3085 105 -76.3085 106 -77.7427 107 -77.7427 108 -75.6608 109 -75.6608 110 -77.4338 111 -77.4338 112 -76.6787 113 -78.4974 114 -78.9899 115 -78.2058 116 -76.2218 117 -76.4737 118 -77.5510 119 -77.5510 120 -80.2297 121 -80.2297 122 -77.7239 123 -77.7239 124 -76.3128 125 -76.3128 126 -78.1828 127 -78.1828 128 -76.5679 129 -76.5679 130 -78.8352 131 -78.8352 132 -77.1849 133 -77.1849 134 -80.6364 135 -80.6364 136 -77.8061 137 -77.8061 138 -79.6318 139 -77.7912 140 -77.2164 141 -40.0525 142 -40.1735 143 -39.3418 144 -39.3418 145 -39.2635 146 -39.2635 147 -39.7418 148 -39.7418 149 -39.0412 150 -39.0412 151 -43.2894 152 -43.1394 153 -43.3109 154 -43.3109 155 -43.5528 156 -43.5528 157 -43.1036 158 -43.1036 159 -42.8994 160 -42.8994 161 -42.9785 162 -42.9785 163 -43.1107 164 -43.1107 165 -43.5659 166 -43.5659 167 -42.8113 168 -42.8113 169 -43.0744 170 -43.1494 171 -40.5512 172 -41.6098 173 -40.5545 174 -42.5048 175 -42.5751 176 -40.7351 177 -39.8455 178 -40.2844 179 -42.8857 180 -42.5403 181 -40.1647 182 -40.3626 183 -40.8840 184 -40.8840 185 -43.1994 186 -43.1994 187 -40.6209 188 -40.6209 189 -40.9344 190 -40.9344 191 -43.3673 192 -43.3673 193 -41.4907 194 -41.4907 195 -40.0147 196 -40.0147 197 -41.1979 198 -41.1979 199 -39.8824 200 -39.8824 201 -41.8327 202 -41.8327 203 -40.1279 204 -40.1279 205 -42.3125 206 -42.3125 207 -40.3758 208 -40.3758 209 -42.0788 210 -42.0788 211 -40.8054 212 -40.8054 213 -43.8646 214 -43.8646 215 -41.2319 216 -41.2319 217 -39.9832 218 -39.9832 219 -44.1055 220 -44.1055 221 -41.4676 222 -41.4676 223 -42.8855 224 -40.9843 225 -40.9654 226 -43.4766 227 -41.4229 228 -40.9230 229 -41.1208 230 -40.0017 231 -39.8488 232 -39.8488 233 -40.1067 234 -38.1278 235 -37.5379 236 -37.0513 237 -40.5373 238 -37.9892 239 -37.0368 240 -37.0368 241 -40.6108 242 -40.6108 243 -37.6428 244 -37.6428 245 -98.6259 246 -98.2931 247 -98.1421 248 -98.1421 249 -96.0789 250 -98.1151 251 -96.4581 252 -95.6731 253 -97.4516 254 -96.4207 255 -95.5356 256 -95.5356 257 -98.1774 258 -98.1774 259 -95.9010 260 -95.9010 E-fermi : -0.6562 XC(G=0): -5.2753 alpha+bet : -4.4302 Fermi energy: -0.6562006406 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8198 2.00000 2 -33.3247 2.00000 3 -33.3246 2.00000 4 -33.2476 2.00000 5 -32.8213 2.00000 6 -32.7277 2.00000 7 -32.5878 2.00000 8 -32.5875 2.00000 9 -30.8457 2.00000 10 -30.7200 2.00000 11 -30.3694 2.00000 12 -30.3694 2.00000 13 -30.2628 2.00000 14 -29.7897 2.00000 15 -29.7714 2.00000 16 -29.7712 2.00000 17 -28.0087 2.00000 18 -28.0013 2.00000 19 -27.4248 2.00000 20 -27.4193 2.00000 21 -26.7538 2.00000 22 -26.7481 2.00000 23 -26.6347 2.00000 24 -26.6291 2.00000 25 -25.1945 2.00000 26 -25.1935 2.00000 27 -24.8952 2.00000 28 -24.8886 2.00000 29 -24.8720 2.00000 30 -24.8682 2.00000 31 -24.7744 2.00000 32 -24.7725 2.00000 33 -24.5709 2.00000 34 -24.5678 2.00000 35 -24.5329 2.00000 36 -24.5274 2.00000 37 -24.2976 2.00000 38 -24.1329 2.00000 39 -24.1052 2.00000 40 -24.1004 2.00000 41 -24.0327 2.00000 42 -24.0277 2.00000 43 -23.9179 2.00000 44 -23.8293 2.00000 45 -23.8117 2.00000 46 -23.7962 2.00000 47 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3.74067 8.02780 0.71387 0.005509 0.000000 -0.000392 0.25801 0.00000 16.03033 -0.010595 0.000000 -0.039737 5.50986 8.02780 9.82217 -0.007151 0.000000 -0.004524 9.12036 0.00000 17.41654 0.019312 0.000000 0.003757 6.41155 8.02780 8.55301 0.003392 0.000000 0.001762 6.22520 0.00000 6.27911 0.006541 0.000000 0.008621 1.08319 0.00000 9.61864 -0.017608 0.000000 0.006714 4.96604 8.02780 16.31529 -0.000244 0.000000 -0.009730 9.06241 8.02780 19.85582 -0.001702 0.000000 0.011686 5.74438 0.00000 7.75390 0.016851 0.000000 0.007886 1.59165 0.00000 8.12684 0.013435 0.000000 -0.005539 4.44404 8.02780 17.79688 0.037605 0.000000 -0.022793 0.33163 8.02780 18.55541 -0.014090 0.000000 0.004268 5.63192 2.49079 12.89349 -0.005589 -0.005366 -0.002832 5.63192 13.56481 12.89349 -0.005589 0.005366 -0.002832 1.32180 2.59711 2.52952 0.002975 0.008314 -0.004645 1.32180 13.45849 2.52952 0.002975 -0.008314 -0.004645 0.26659 10.37976 12.78949 0.002308 0.004473 -0.010501 0.26659 5.67584 12.78949 0.002308 -0.004473 -0.010501 6.41124 1.96648 14.17268 -0.001203 -0.010733 0.005754 6.41124 14.08912 14.17268 -0.001203 0.010733 0.005754 0.31668 2.14101 1.42011 -0.002375 0.003563 -0.004650 0.31668 13.91459 1.42011 -0.002375 -0.003563 -0.004650 8.90724 9.95936 11.58254 0.003110 0.008713 0.000815 8.90724 6.09624 11.58254 0.003110 -0.008713 0.000815 1.26605 5.95942 16.31702 -0.011643 -0.007575 0.010426 1.26605 10.09618 16.31702 -0.011643 0.007575 0.010426 4.72980 13.85695 9.45520 0.006780 0.010482 0.014314 4.72980 2.19865 9.45520 0.006780 -0.010482 0.014314 9.54651 6.40651 17.02186 0.004328 0.020059 -0.013338 9.54651 9.64909 17.02186 0.004328 -0.020059 -0.013338 6.09639 14.26035 8.84320 0.020205 0.028790 0.018792 6.09639 1.79525 8.84320 0.020205 -0.028790 0.018792 6.95754 2.32647 17.35313 -0.019997 -0.007847 0.030290 6.95754 13.72913 17.35313 -0.019997 0.007847 0.030290 9.44906 9.94554 9.16640 -0.012809 -0.002616 0.006082 9.44906 6.11006 9.16640 -0.012809 0.002616 0.006082 5.81344 1.60746 16.54373 0.032797 -0.025193 -0.024371 5.81344 14.44814 16.54373 0.032797 0.025193 -0.024371 1.31167 9.77163 8.67678 -0.006664 0.001151 -0.013431 1.31167 6.28397 8.67678 -0.006664 -0.001151 -0.013431 9.29038 2.04964 13.89725 -0.003664 -0.007641 -0.007021 9.29038 14.00596 13.89725 -0.003664 0.007641 -0.007021 7.11669 2.21734 1.69965 0.010139 0.045907 0.026783 7.11669 13.83826 1.69965 0.010139 -0.045907 0.026783 6.19661 10.04809 11.97308 -0.002396 -0.005317 -0.000731 6.19661 6.00751 11.97308 -0.002396 0.005317 -0.000731 0.09452 3.21605 14.87250 -0.002178 0.010821 -0.002601 0.09452 12.83955 14.87250 -0.002178 -0.010821 -0.002601 6.72173 3.75449 1.39309 0.005504 -0.003629 0.008805 6.72173 12.30111 1.39309 0.005504 0.003629 0.008805 5.98996 11.27521 11.03776 0.004988 -0.016854 0.027934 5.98996 4.78039 11.03776 0.004988 0.016854 0.027934 5.71469 0.00000 3.80297 -0.022154 0.000000 0.060906 1.20303 0.00000 11.86370 -0.001988 0.000000 0.018249 4.66087 8.02780 13.78492 0.008214 0.000000 0.001600 4.38766 0.00000 4.66010 0.035216 0.000000 0.008415 2.64502 0.00000 11.10917 -0.005484 0.000000 0.013624 3.31263 8.02780 14.62282 0.006123 0.000000 -0.002523 8.00856 8.02780 1.52822 0.000671 0.000000 0.001831 4.48749 8.02780 4.04128 0.007940 0.000000 0.010010 5.53820 13.14981 4.35407 -0.001619 0.005236 0.008345 5.53820 2.90579 4.35407 -0.001619 -0.005236 0.008345 9.59383 0.00000 4.06664 -0.002304 0.000000 0.000322 7.07595 0.00000 11.85727 -0.009059 0.000000 0.000097 8.43656 8.02780 14.24523 -0.010727 0.000000 0.017153 3.37399 0.00000 14.13265 -0.005213 0.000000 0.008010 3.40155 0.00000 1.25951 0.016455 0.000000 0.003829 2.38976 8.02780 11.68513 -0.004409 0.000000 -0.007374 4.42783 4.99163 14.24329 -0.001248 0.003130 -0.005870 4.42783 11.06397 14.24329 -0.001248 -0.003130 -0.005870 2.75694 5.03711 2.01310 -0.004650 0.002689 -0.000589 2.75694 11.01849 2.01310 -0.004650 -0.002689 -0.000589 1.63048 12.85819 12.03250 0.010531 -0.001407 -0.008902 1.63048 3.19741 12.03250 0.010531 0.001407 -0.008902 1.23036 8.02780 3.36431 0.004021 0.000000 -0.000043 7.46565 8.02780 4.97363 -0.009833 0.000000 -0.000492 2.71679 14.13172 3.68026 -0.008581 0.000615 -0.000769 2.71679 1.92388 3.68026 -0.008581 -0.000615 -0.000769 0.17587 0.00000 13.52690 0.007020 0.000000 0.009668 6.47416 0.00000 1.95079 -0.003055 0.000000 -0.001337 5.63599 8.02780 11.92448 0.009402 0.000000 -0.011643 6.38675 0.00000 14.95314 -0.005254 0.000000 0.009565 0.40406 0.00000 0.95457 -0.011522 0.000000 -0.000542 8.96199 8.02780 10.36597 0.004777 0.000000 0.004149 1.54656 6.22867 14.07065 0.004660 -0.001270 -0.004656 1.54656 9.82693 14.07065 0.004660 0.001270 -0.004656 5.60530 5.91642 1.28924 0.002061 -0.003646 0.006943 5.60530 10.13918 1.28924 0.002061 0.003646 0.006943 4.39752 14.25482 11.42711 0.005082 -0.009688 -0.002001 4.39752 1.80078 11.42711 0.005082 0.009688 -0.002001 ----------------------------------------------------------------------------------- total drift: -0.011146 0.000000 -0.055675 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1274357844 eV energy without entropy= -1367.0939107405 energy(sigma->0) = -1367.11067326 d Force = 0.1138509E-02[-0.623E-04, 0.234E-02] d Energy = 0.1120536E-02 0.180E-04 d Force =-0.3765928E+01[-0.376E+01,-0.378E+01] d Ewald =-0.3765929E+01 0.708E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4215499E-04 (-0.5349835E-01) number of electron 1119.9999993 magnetization augmentation part 69.9549853 magnetization free energy = -0.134540617791E+04 energy without entropy= -0.134537194683E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1473895E-02 (-0.1345066E-02) number of electron 1119.9999993 magnetization augmentation part 69.9788776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5108 0.5108 free energy = -0.134540765181E+04 energy without entropy= -0.134537858003E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1172554E-02 (-0.1808927E-03) number of electron 1119.9999993 magnetization augmentation part 69.9082385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5594 0.9825 0.1362 free energy = -0.134540882436E+04 energy without entropy= -0.134536634960E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1606137E-02 (-0.4753000E-04) number of electron 1119.9999993 magnetization augmentation part 69.9641328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8088 1.3888 0.9078 0.1298 free energy = -0.134540721822E+04 energy without entropy= -0.134537498086E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4307109E-04 (-0.9552753E-04) number of electron 1119.9999993 magnetization augmentation part 69.9564693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9022 2.1150 0.9833 0.1296 0.3809 free energy = -0.134540726129E+04 energy without entropy= -0.134537341570E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.4591589E-04 (-0.7111624E-04) number of electron 1119.9999993 magnetization augmentation part 69.9569664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9012 2.1962 0.9101 0.9101 0.1297 0.3601 free energy = -0.134540721538E+04 energy without entropy= -0.134537343448E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2282206E-05 (-0.4630809E-05) number of electron 1119.9999993 magnetization augmentation part 69.9569664 magnetization free energy = -0.134540721310E+04 energy without entropy= -0.134537365853E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1232 2 -39.9856 3 -39.8817 4 -39.8817 5 -44.3367 6 -44.3367 7 -42.9966 8 -42.9966 9 -42.8950 10 -42.9082 11 -41.4822 12 -41.4822 13 -39.9389 14 -39.9389 15 -42.8125 16 -42.8125 17 -94.8995 18 -94.8995 19 -94.9141 20 -94.9141 21 -99.5681 22 -99.5681 23 -99.0752 24 -99.0752 25 -96.5133 26 -96.5133 27 -98.3770 28 -98.3770 29 -96.1728 30 -96.1728 31 -98.2221 32 -98.2221 33 -74.7490 34 -74.7490 35 -74.7079 36 -74.7079 37 -74.6628 38 -74.6628 39 -74.7692 40 -74.7692 41 -74.8533 42 -74.8533 43 -74.6246 44 -74.6246 45 -74.0700 46 -74.0700 47 -74.0591 48 -74.0591 49 -76.2027 50 -75.8376 51 -75.8376 52 -76.0750 53 -76.0750 54 -78.6566 55 -78.6566 56 -79.0526 57 -79.0526 58 -78.9822 59 -78.9822 60 -79.1916 61 -79.1916 62 -78.6696 63 -78.6696 64 -78.7052 65 -78.7052 66 -79.4018 67 -79.4018 68 -78.5443 69 -78.5443 70 -79.3499 71 -80.3498 72 -80.3498 73 -79.3082 74 -79.3082 75 -79.3468 76 -79.3468 77 -80.0161 78 -80.0161 79 -79.2649 80 -75.7145 81 -75.7145 82 -77.8479 83 -77.8479 84 -75.9691 85 -75.9691 86 -77.9300 87 -77.9300 88 -75.9488 89 -75.9488 90 -77.9627 91 -77.9627 92 -76.1618 93 -76.1618 94 -78.1122 95 -78.1122 96 -75.7311 97 -75.7311 98 -78.0548 99 -78.0548 100 -75.8491 101 -75.8491 102 -77.9240 103 -77.9240 104 -76.3074 105 -76.3074 106 -77.7396 107 -77.7396 108 -75.6593 109 -75.6593 110 -77.4316 111 -77.4316 112 -76.6802 113 -78.4993 114 -78.9899 115 -78.2052 116 -76.2207 117 -76.4744 118 -77.5497 119 -77.5497 120 -80.2301 121 -80.2301 122 -77.7231 123 -77.7231 124 -76.3139 125 -76.3139 126 -78.1803 127 -78.1803 128 -76.5635 129 -76.5635 130 -78.8359 131 -78.8359 132 -77.1832 133 -77.1832 134 -80.6383 135 -80.6383 136 -77.8065 137 -77.8065 138 -79.6338 139 -77.7892 140 -77.2162 141 -40.0454 142 -40.1785 143 -39.3403 144 -39.3403 145 -39.2659 146 -39.2659 147 -39.7431 148 -39.7431 149 -39.0356 150 -39.0356 151 -43.2916 152 -43.1365 153 -43.3127 154 -43.3127 155 -43.5551 156 -43.5551 157 -43.1044 158 -43.1044 159 -42.9061 160 -42.9061 161 -42.9818 162 -42.9818 163 -43.1118 164 -43.1118 165 -43.5673 166 -43.5673 167 -42.8076 168 -42.8076 169 -43.0739 170 -43.1523 171 -40.5447 172 -41.6108 173 -40.5637 174 -42.5067 175 -42.5779 176 -40.7331 177 -39.8430 178 -40.2827 179 -42.8868 180 -42.5384 181 -40.1717 182 -40.3667 183 -40.8818 184 -40.8818 185 -43.1995 186 -43.1995 187 -40.6195 188 -40.6195 189 -40.9315 190 -40.9315 191 -43.3692 192 -43.3692 193 -41.4905 194 -41.4905 195 -40.0147 196 -40.0147 197 -41.1960 198 -41.1960 199 -39.8849 200 -39.8849 201 -41.8252 202 -41.8252 203 -40.1265 204 -40.1265 205 -42.3114 206 -42.3114 207 -40.3671 208 -40.3671 209 -42.0800 210 -42.0800 211 -40.8031 212 -40.8031 213 -43.8739 214 -43.8739 215 -41.2284 216 -41.2284 217 -39.9822 218 -39.9822 219 -44.1085 220 -44.1085 221 -41.4740 222 -41.4740 223 -42.8929 224 -40.9780 225 -40.9647 226 -43.4829 227 -41.4225 228 -40.9246 229 -41.1227 230 -40.0028 231 -39.8498 232 -39.8498 233 -40.1060 234 -38.1265 235 -37.5372 236 -37.0505 237 -40.5377 238 -37.9887 239 -37.0358 240 -37.0358 241 -40.6111 242 -40.6111 243 -37.6410 244 -37.6410 245 -98.6255 246 -98.2928 247 -98.1424 248 -98.1424 249 -96.0784 250 -98.1143 251 -96.4597 252 -95.6726 253 -97.4522 254 -96.4205 255 -95.5351 256 -95.5351 257 -98.1787 258 -98.1787 259 -95.8993 260 -95.8993 E-fermi : -0.6565 XC(G=0): -5.2754 alpha+bet : -4.4302 Fermi energy: -0.6565079695 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8217 2.00000 2 -33.3251 2.00000 3 -33.3249 2.00000 4 -33.2482 2.00000 5 -32.8206 2.00000 6 -32.7286 2.00000 7 -32.5888 2.00000 8 -32.5884 2.00000 9 -30.8444 2.00000 10 -30.7196 2.00000 11 -30.3677 2.00000 12 -30.3676 2.00000 13 -30.2621 2.00000 14 -29.7889 2.00000 15 -29.7703 2.00000 16 -29.7702 2.00000 17 -28.0090 2.00000 18 -28.0017 2.00000 19 -27.4253 2.00000 20 -27.4198 2.00000 21 -26.7530 2.00000 22 -26.7473 2.00000 23 -26.6315 2.00000 24 -26.6259 2.00000 25 -25.1991 2.00000 26 -25.1981 2.00000 27 -24.8961 2.00000 28 -24.8894 2.00000 29 -24.8744 2.00000 30 -24.8707 2.00000 31 -24.7754 2.00000 32 -24.7734 2.00000 33 -24.5704 2.00000 34 -24.5673 2.00000 35 -24.5339 2.00000 36 -24.5282 2.00000 37 -24.3028 2.00000 38 -24.1346 2.00000 39 -24.1073 2.00000 40 -24.1001 2.00000 41 -24.0349 2.00000 42 -24.0300 2.00000 43 -23.9193 2.00000 44 -23.8307 2.00000 45 -23.8132 2.00000 46 -23.7997 2.00000 47 -23.7944 2.00000 48 -23.7496 2.00000 49 -23.6770 2.00000 50 -23.6443 2.00000 51 -23.5024 2.00000 52 -23.4815 2.00000 53 -23.3345 2.00000 54 -23.2930 2.00000 55 -23.2870 2.00000 56 -23.2861 2.00000 57 -23.2755 2.00000 58 -23.2696 2.00000 59 -23.2156 2.00000 60 -23.2129 2.00000 61 -23.1385 2.00000 62 -23.1037 2.00000 63 -23.1015 2.00000 64 -22.9894 2.00000 65 -22.9219 2.00000 66 -22.9066 2.00000 67 -22.6397 2.00000 68 -22.6359 2.00000 69 -22.6035 2.00000 70 -22.5964 2.00000 71 -22.5257 2.00000 72 -22.5224 2.00000 73 -22.4743 2.00000 74 -22.4439 2.00000 75 -22.4419 2.00000 76 -22.4320 2.00000 77 -22.4041 2.00000 78 -22.3909 2.00000 79 -22.3481 2.00000 80 -22.3118 2.00000 81 -22.2981 2.00000 82 -22.2929 2.00000 83 -22.2205 2.00000 84 -22.1577 2.00000 85 -22.1540 2.00000 86 -21.9074 2.00000 87 -21.7874 2.00000 88 -21.7839 2.00000 89 -21.3921 2.00000 90 -21.2673 2.00000 91 -21.2476 2.00000 92 -21.2386 2.00000 93 -21.0956 2.00000 94 -21.0342 2.00000 95 -20.9396 2.00000 96 -20.9213 2.00000 97 -20.7495 2.00000 98 -20.7461 2.00000 99 -20.7332 2.00000 100 -20.7065 2.00000 101 -20.6493 2.00000 102 -20.6455 2.00000 103 -20.5991 2.00000 104 -20.5726 2.00000 105 -20.4643 2.00000 106 -20.4603 2.00000 107 -20.4169 2.00000 108 -20.3697 2.00000 109 -20.3380 2.00000 110 -20.3377 2.00000 111 -20.2092 2.00000 112 -20.1991 2.00000 113 -19.1938 2.00000 114 -19.1855 2.00000 115 -19.1801 2.00000 116 -19.1674 2.00000 117 -19.0959 2.00000 118 -19.0910 2.00000 119 -19.0800 2.00000 120 -19.0732 2.00000 121 -19.0645 2.00000 122 -19.0479 2.00000 123 -19.0370 2.00000 124 -19.0330 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-0.005936 0.009894 -0.010328 6.85475 9.68272 6.63048 -0.001483 -0.006117 -0.001777 6.85475 6.37288 6.63048 -0.001483 0.006117 -0.001777 0.72632 10.05984 3.90139 0.004369 0.018047 0.011137 0.72632 5.99576 3.90139 0.004369 -0.018047 0.011137 1.26574 11.20242 4.84213 -0.007935 -0.008334 -0.016961 1.26574 4.85318 4.84213 -0.007935 0.008334 -0.016961 2.45056 8.02780 1.63527 -0.000143 0.000000 -0.004478 3.74046 8.02780 0.71401 0.011137 0.000000 -0.000805 0.25696 0.00000 16.03095 -0.006785 0.000000 -0.009013 5.50972 8.02780 9.82191 -0.007088 0.000000 -0.006641 9.11999 0.00000 17.41766 -0.012078 0.000000 0.017997 6.41151 8.02780 8.55288 0.002960 0.000000 0.001874 6.22494 0.00000 6.27948 0.003886 0.000000 -0.000409 1.08365 0.00000 9.61913 -0.019078 0.000000 0.005886 4.96546 8.02780 16.31550 0.002046 0.000000 -0.004271 9.06223 8.02780 19.85609 -0.001840 0.000000 0.002620 5.74410 0.00000 7.75400 0.011060 0.000000 0.011651 1.59194 0.00000 8.12730 0.008393 0.000000 -0.003786 4.44373 8.02780 17.79675 0.009788 0.000000 -0.002423 0.33135 8.02780 18.55559 -0.000221 0.000000 0.000400 5.63185 2.49090 12.89338 -0.003339 -0.004551 -0.000761 5.63185 13.56470 12.89338 -0.003339 0.004551 -0.000761 1.32194 2.59734 2.52911 0.002680 0.008535 -0.003839 1.32194 13.45826 2.52911 0.002680 -0.008535 -0.003839 0.26652 10.37984 12.78914 0.000873 0.005566 -0.012469 0.26652 5.67576 12.78914 0.000873 -0.005566 -0.012469 6.41107 1.96668 14.17289 -0.002009 -0.005453 0.001579 6.41107 14.08892 14.17289 -0.002009 0.005453 0.001579 0.31685 2.14107 1.41997 -0.004241 -0.000268 -0.007398 0.31685 13.91453 1.41997 -0.004241 0.000268 -0.007398 8.90717 9.95962 11.58218 0.002518 0.007192 -0.000153 8.90717 6.09598 11.58218 0.002518 -0.007192 -0.000153 1.26655 5.95933 16.31665 -0.013567 -0.007356 0.011971 1.26655 10.09627 16.31665 -0.013567 0.007356 0.011971 4.72966 13.85663 9.45463 0.007713 0.010307 0.014899 4.72966 2.19897 9.45463 0.007713 -0.010307 0.014899 9.54700 6.40635 17.02188 0.004839 0.021106 -0.014544 9.54700 9.64925 17.02188 0.004839 -0.021106 -0.014544 6.09692 14.26016 8.84308 -0.001132 0.018241 0.013639 6.09692 1.79544 8.84308 -0.001132 -0.018241 0.013639 6.95891 2.32580 17.35658 -0.004025 -0.004153 0.031459 6.95891 13.72980 17.35658 -0.004025 0.004153 0.031459 9.44890 9.94596 9.16624 -0.006902 -0.000411 0.000807 9.44890 6.10964 9.16624 -0.006902 0.000411 0.000807 5.81635 1.60720 16.54480 0.036312 -0.014555 -0.009557 5.81635 14.44840 16.54480 0.036312 0.014555 -0.009557 1.31148 9.77147 8.67630 -0.002478 0.001276 -0.011732 1.31148 6.28413 8.67630 -0.002478 -0.001276 -0.011732 9.29043 2.04942 13.89745 -0.003697 -0.005221 -0.006612 9.29043 14.00618 13.89745 -0.003697 0.005221 -0.006612 7.11630 2.21728 1.69948 0.005266 0.018808 0.018459 7.11630 13.83832 1.69948 0.005266 -0.018808 0.018459 6.19647 10.04789 11.97358 -0.000400 0.009267 -0.002431 6.19647 6.00771 11.97358 -0.000400 -0.009267 -0.002431 0.09439 3.21617 14.87258 -0.001635 0.010523 -0.001302 0.09439 12.83943 14.87258 -0.001635 -0.010523 -0.001302 6.72119 3.75424 1.39391 0.002805 -0.002821 0.004946 6.72119 12.30136 1.39391 0.002805 0.002821 0.004946 5.99014 11.27554 11.03883 -0.002390 -0.011299 0.007921 5.99014 4.78006 11.03883 -0.002390 0.011299 0.007921 5.71445 0.00000 3.80382 -0.018168 0.000000 0.043696 1.20270 0.00000 11.86434 0.004344 0.000000 0.006730 4.66118 8.02780 13.78436 0.007885 0.000000 0.004789 4.38745 0.00000 4.66049 0.019195 0.000000 0.005356 2.64506 0.00000 11.11013 0.001379 0.000000 0.013324 3.31310 8.02780 14.62225 -0.001576 0.000000 -0.002370 8.00973 8.02780 1.52774 -0.001303 0.000000 0.002822 4.48808 8.02780 4.04036 0.007212 0.000000 0.012800 5.53812 13.15021 4.35408 -0.002461 0.005732 0.008639 5.53812 2.90539 4.35408 -0.002461 -0.005732 0.008639 9.59326 0.00000 4.06687 -0.002226 0.000000 0.000762 7.07582 0.00000 11.85715 -0.009537 0.000000 0.001113 8.43704 8.02780 14.24536 -0.010832 0.000000 0.016969 3.37430 0.00000 14.13253 -0.005529 0.000000 0.007150 3.40148 0.00000 1.26017 0.016907 0.000000 0.002709 2.39048 8.02780 11.68522 -0.005710 0.000000 -0.007998 4.42777 4.99136 14.24304 -0.001600 0.002811 -0.004175 4.42777 11.06424 14.24304 -0.001600 -0.002811 -0.004175 2.75683 5.03763 2.01308 -0.005201 0.001669 -0.000917 2.75683 11.01797 2.01308 -0.005201 -0.001669 -0.000917 1.63045 12.85803 12.03243 0.010946 -0.001696 -0.009111 1.63045 3.19757 12.03243 0.010946 0.001696 -0.009111 1.23072 8.02780 3.36440 0.003346 0.000000 -0.000788 7.46609 8.02780 4.97374 -0.009989 0.000000 -0.002054 2.71654 14.13140 3.68013 -0.008801 0.001156 -0.000475 2.71654 1.92420 3.68013 -0.008801 -0.001156 -0.000475 0.17565 0.00000 13.52709 0.007212 0.000000 0.009941 6.47431 0.00000 1.95135 -0.004583 0.000000 -0.002513 5.63668 8.02780 11.92423 0.009467 0.000000 -0.012926 6.38726 0.00000 14.95352 -0.005698 0.000000 0.009259 0.40430 0.00000 0.95511 -0.012354 0.000000 -0.001493 8.96198 8.02780 10.36611 0.005583 0.000000 0.002550 1.54650 6.22870 14.07044 0.004835 -0.001562 -0.004812 1.54650 9.82690 14.07044 0.004835 0.001562 -0.004812 5.60535 5.91660 1.28935 0.003039 -0.003524 0.007091 5.60535 10.13900 1.28935 0.003039 0.003524 0.007091 4.39756 14.25476 11.42669 0.005176 -0.009811 -0.000497 4.39756 1.80084 11.42669 0.005176 0.009811 -0.000497 ----------------------------------------------------------------------------------- total drift: -0.021022 0.000000 -0.071371 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1289200612 eV energy without entropy= -1367.0953654974 energy(sigma->0) = -1367.11214278 d Force = 0.1481660E-02[ 0.100E-02, 0.196E-02] d Energy = 0.1484277E-02-0.262E-05 d Force = 0.1688201E+01[ 0.169E+01, 0.169E+01] d Ewald = 0.1688201E+01 0.228E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001484 1 .order -0.001482 -0.001959 -0.001005 (g-gl).g = 0.844E-02 g.g = 0.812E-02 gl.gl = 0.642E-02 g(Force) = 0.812E-02 g(Stress)= 0.000E+00 ortho =-0.105E-03 gamma = 1.31517 trial = 0.24528 opt step = 0.50370 (harmonic = 0.50370) maximal distance =0.00708732 next E = -1367.129447 (d E = -0.00201) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1151082E-02 (-0.5939309E-01) number of electron 1119.9999994 magnetization augmentation part 69.9554167 magnetization free energy = -0.134540606430E+04 energy without entropy= -0.134537185359E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1617324E-02 (-0.1492391E-02) number of electron 1119.9999994 magnetization augmentation part 69.9798137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5181 0.5181 free energy = -0.134540768162E+04 energy without entropy= -0.134537875570E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1313107E-02 (-0.1985935E-03) number of electron 1119.9999994 magnetization augmentation part 69.9061384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5576 0.9796 0.1356 free energy = -0.134540899473E+04 energy without entropy= -0.134536615774E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1775252E-02 (-0.5633475E-04) number of electron 1119.9999994 magnetization augmentation part 69.9649331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8290 1.4312 0.9269 0.1290 free energy = -0.134540721948E+04 energy without entropy= -0.134537509253E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4685846E-04 (-0.9855540E-04) number of electron 1119.9999994 magnetization augmentation part 69.9565896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8995 2.0933 0.9881 0.1288 0.3878 free energy = -0.134540726633E+04 energy without entropy= -0.134537338521E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.4893928E-04 (-0.7631210E-04) number of electron 1119.9999994 magnetization augmentation part 69.9574040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8926 2.1937 0.8889 0.8889 0.1288 0.3628 free energy = -0.134540721739E+04 energy without entropy= -0.134537346478E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2909423E-05 (-0.4937143E-05) number of electron 1119.9999994 magnetization augmentation part 69.9574040 magnetization free energy = -0.134540721449E+04 energy without entropy= -0.134537368870E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1250 2 -39.9853 3 -39.8795 4 -39.8795 5 -44.3382 6 -44.3382 7 -42.9973 8 -42.9973 9 -42.8974 10 -42.9073 11 -41.4807 12 -41.4807 13 -39.9388 14 -39.9388 15 -42.8108 16 -42.8108 17 -94.9010 18 -94.9010 19 -94.9148 20 -94.9148 21 -99.5690 22 -99.5690 23 -99.0729 24 -99.0729 25 -96.5120 26 -96.5120 27 -98.3782 28 -98.3782 29 -96.1712 30 -96.1712 31 -98.2217 32 -98.2217 33 -74.7501 34 -74.7501 35 -74.7121 36 -74.7121 37 -74.6620 38 -74.6620 39 -74.7698 40 -74.7698 41 -74.8536 42 -74.8536 43 -74.6228 44 -74.6228 45 -74.0696 46 -74.0696 47 -74.0602 48 -74.0602 49 -76.2000 50 -75.8364 51 -75.8364 52 -76.0725 53 -76.0725 54 -78.6569 55 -78.6569 56 -79.0562 57 -79.0562 58 -78.9844 59 -78.9844 60 -79.1872 61 -79.1872 62 -78.6672 63 -78.6672 64 -78.7002 65 -78.7002 66 -79.4035 67 -79.4035 68 -78.5445 69 -78.5445 70 -79.3493 71 -80.3523 72 -80.3523 73 -79.3092 74 -79.3092 75 -79.3498 76 -79.3498 77 -80.0148 78 -80.0148 79 -79.2660 80 -75.7102 81 -75.7102 82 -77.8454 83 -77.8454 84 -75.9682 85 -75.9682 86 -77.9293 87 -77.9293 88 -75.9445 89 -75.9445 90 -77.9653 91 -77.9653 92 -76.1642 93 -76.1642 94 -78.1171 95 -78.1171 96 -75.7323 97 -75.7323 98 -78.0553 99 -78.0553 100 -75.8485 101 -75.8485 102 -77.9246 103 -77.9246 104 -76.3068 105 -76.3068 106 -77.7365 107 -77.7365 108 -75.6583 109 -75.6583 110 -77.4292 111 -77.4292 112 -76.6823 113 -78.5012 114 -78.9904 115 -78.2048 116 -76.2202 117 -76.4753 118 -77.5488 119 -77.5488 120 -80.2302 121 -80.2302 122 -77.7224 123 -77.7224 124 -76.3153 125 -76.3153 126 -78.1783 127 -78.1783 128 -76.5592 129 -76.5592 130 -78.8367 131 -78.8367 132 -77.1819 133 -77.1819 134 -80.6401 135 -80.6401 136 -77.8071 137 -77.8071 138 -79.6359 139 -77.7877 140 -77.2163 141 -40.0379 142 -40.1839 143 -39.3390 144 -39.3390 145 -39.2693 146 -39.2693 147 -39.7451 148 -39.7451 149 -39.0304 150 -39.0304 151 -43.2940 152 -43.1332 153 -43.3145 154 -43.3145 155 -43.5575 156 -43.5575 157 -43.1050 158 -43.1050 159 -42.9132 160 -42.9132 161 -42.9854 162 -42.9854 163 -43.1129 164 -43.1129 165 -43.5689 166 -43.5689 167 -42.8036 168 -42.8036 169 -43.0732 170 -43.1551 171 -40.5382 172 -41.6120 173 -40.5742 174 -42.5088 175 -42.5814 176 -40.7313 177 -39.8410 178 -40.2809 179 -42.8887 180 -42.5366 181 -40.1803 182 -40.3714 183 -40.8801 184 -40.8801 185 -43.1994 186 -43.1994 187 -40.6182 188 -40.6182 189 -40.9288 190 -40.9288 191 -43.3708 192 -43.3708 193 -41.4904 194 -41.4904 195 -40.0148 196 -40.0148 197 -41.1948 198 -41.1948 199 -39.8881 200 -39.8881 201 -41.8178 202 -41.8178 203 -40.1254 204 -40.1254 205 -42.3101 206 -42.3101 207 -40.3584 208 -40.3584 209 -42.0813 210 -42.0813 211 -40.8012 212 -40.8012 213 -43.8835 214 -43.8835 215 -41.2245 216 -41.2245 217 -39.9818 218 -39.9818 219 -44.1116 220 -44.1116 221 -41.4812 222 -41.4812 223 -42.9008 224 -40.9718 225 -40.9643 226 -43.4895 227 -41.4229 228 -40.9268 229 -41.1245 230 -40.0041 231 -39.8509 232 -39.8509 233 -40.1048 234 -38.1261 235 -37.5371 236 -37.0504 237 -40.5375 238 -37.9881 239 -37.0348 240 -37.0348 241 -40.6114 242 -40.6114 243 -37.6395 244 -37.6395 245 -98.6250 246 -98.2925 247 -98.1425 248 -98.1425 249 -96.0784 250 -98.1133 251 -96.4614 252 -95.6726 253 -97.4523 254 -96.4203 255 -95.5348 256 -95.5348 257 -98.1800 258 -98.1800 259 -95.8982 260 -95.8982 E-fermi : -0.6567 XC(G=0): -5.2756 alpha+bet : -4.4302 Fermi energy: -0.6567148407 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8235 2.00000 2 -33.3253 2.00000 3 -33.3252 2.00000 4 -33.2480 2.00000 5 -32.8194 2.00000 6 -32.7298 2.00000 7 -32.5899 2.00000 8 -32.5896 2.00000 9 -30.8440 2.00000 10 -30.7190 2.00000 11 -30.3662 2.00000 12 -30.3661 2.00000 13 -30.2621 2.00000 14 -29.7888 2.00000 15 -29.7693 2.00000 16 -29.7692 2.00000 17 -28.0093 2.00000 18 -28.0021 2.00000 19 -27.4260 2.00000 20 -27.4206 2.00000 21 -26.7525 2.00000 22 -26.7467 2.00000 23 -26.6282 2.00000 24 -26.6225 2.00000 25 -25.2037 2.00000 26 -25.2027 2.00000 27 -24.8976 2.00000 28 -24.8909 2.00000 29 -24.8769 2.00000 30 -24.8732 2.00000 31 -24.7762 2.00000 32 -24.7742 2.00000 33 -24.5699 2.00000 34 -24.5668 2.00000 35 -24.5351 2.00000 36 -24.5295 2.00000 37 -24.3084 2.00000 38 -24.1363 2.00000 39 -24.1096 2.00000 40 -24.0998 2.00000 41 -24.0372 2.00000 42 -24.0324 2.00000 43 -23.9206 2.00000 44 -23.8327 2.00000 45 -23.8147 2.00000 46 -23.8036 2.00000 47 -23.7959 2.00000 48 -23.7508 2.00000 49 -23.6741 2.00000 50 -23.6452 2.00000 51 -23.5026 2.00000 52 -23.4817 2.00000 53 -23.3337 2.00000 54 -23.2903 2.00000 55 -23.2862 2.00000 56 -23.2843 2.00000 57 -23.2723 2.00000 58 -23.2665 2.00000 59 -23.2143 2.00000 60 -23.2106 2.00000 61 -23.1398 2.00000 62 -23.1047 2.00000 63 -23.1024 2.00000 64 -22.9879 2.00000 65 -22.9188 2.00000 66 -22.9038 2.00000 67 -22.6400 2.00000 68 -22.6359 2.00000 69 -22.6017 2.00000 70 -22.5938 2.00000 71 -22.5249 2.00000 72 -22.5220 2.00000 73 -22.4755 2.00000 74 -22.4445 2.00000 75 -22.4398 2.00000 76 -22.4298 2.00000 77 -22.4036 2.00000 78 -22.3914 2.00000 79 -22.3444 2.00000 80 -22.3090 2.00000 81 -22.2976 2.00000 82 -22.2923 2.00000 83 -22.2183 2.00000 84 -22.1557 2.00000 85 -22.1520 2.00000 86 -21.9079 2.00000 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10.06045 3.90123 0.005037 0.012489 0.011706 0.72568 5.99515 3.90123 0.005037 -0.012489 0.011706 1.26609 11.20245 4.84212 -0.006190 -0.008817 -0.015298 1.26609 4.85315 4.84212 -0.006190 0.008817 -0.015298 2.45050 8.02780 1.63558 0.000685 0.000000 -0.009042 3.74025 8.02780 0.71415 0.016949 0.000000 -0.001368 0.25585 0.00000 16.03162 -0.002824 0.000000 0.023185 5.50957 8.02780 9.82165 -0.007000 0.000000 -0.008514 9.11961 0.00000 17.41884 -0.045028 0.000000 0.032708 6.41146 8.02780 8.55274 0.002440 0.000000 0.001894 6.22468 0.00000 6.27987 0.001270 0.000000 -0.009828 1.08413 0.00000 9.61965 -0.020566 0.000000 0.004543 4.96484 8.02780 16.31571 0.004429 0.000000 0.001516 9.06205 8.02780 19.85638 -0.002029 0.000000 -0.007013 5.74381 0.00000 7.75412 0.004884 0.000000 0.015463 1.59224 0.00000 8.12778 0.002972 0.000000 -0.002111 4.44341 8.02780 17.79662 -0.019602 0.000000 0.018892 0.33105 8.02780 18.55578 0.014201 0.000000 -0.003717 5.63177 2.49102 12.89326 -0.000978 -0.003593 0.001389 5.63177 13.56458 12.89326 -0.000978 0.003593 0.001389 1.32209 2.59758 2.52867 0.002150 0.008784 -0.003043 1.32209 13.45802 2.52867 0.002150 -0.008784 -0.003043 0.26645 10.37992 12.78877 -0.000673 0.006687 -0.014642 0.26645 5.67568 12.78877 -0.000673 -0.006687 -0.014642 6.41088 1.96688 14.17311 -0.002854 0.000213 -0.002835 6.41088 14.08872 14.17311 -0.002854 -0.000213 -0.002835 0.31703 2.14113 1.41982 -0.006258 -0.004411 -0.010356 0.31703 13.91447 1.41982 -0.006258 0.004411 -0.010356 8.90709 9.95990 11.58181 0.001841 0.005562 -0.001264 8.90709 6.09570 11.58181 0.001841 -0.005562 -0.001264 1.26706 5.95924 16.31625 -0.015668 -0.007150 0.013534 1.26706 10.09636 16.31625 -0.015668 0.007150 0.013534 4.72951 13.85630 9.45404 0.008608 0.010076 0.015206 4.72951 2.19930 9.45404 0.008608 -0.010076 0.015206 9.54752 6.40619 17.02191 0.005373 0.022269 -0.015816 9.54752 9.64941 17.02191 0.005373 -0.022269 -0.015816 6.09748 14.25996 8.84296 -0.023848 0.006995 0.008134 6.09748 1.79564 8.84296 -0.023848 -0.006995 0.008134 6.96035 2.32510 17.36022 0.012360 -0.000457 0.032375 6.96035 13.73050 17.36022 0.012360 0.000457 0.032375 9.44874 9.94640 9.16608 -0.000860 0.001732 -0.004728 9.44874 6.10920 9.16608 -0.000860 -0.001732 -0.004728 5.81942 1.60693 16.54593 0.040125 -0.002861 0.006521 5.81942 14.44867 16.54593 0.040125 0.002861 0.006521 1.31129 9.77130 8.67579 0.001749 0.001361 -0.010150 1.31129 6.28430 8.67579 0.001749 -0.001361 -0.010150 9.29049 2.04918 13.89765 -0.003831 -0.002675 -0.006217 9.29049 14.00642 13.89765 -0.003831 0.002675 -0.006217 7.11589 2.21721 1.69930 0.000054 -0.009800 0.009550 7.11589 13.83839 1.69930 0.000054 0.009800 0.009550 6.19631 10.04769 11.97411 0.001827 0.024782 -0.004605 6.19631 6.00791 11.97411 0.001827 -0.024782 -0.004605 0.09425 3.21629 14.87267 -0.001055 0.010213 0.000031 0.09425 12.83931 14.87267 -0.001055 -0.010213 0.000031 6.72062 3.75398 1.39478 0.000131 -0.002151 0.000857 6.72062 12.30162 1.39478 0.000131 0.002151 0.000857 5.99033 11.27590 11.03996 -0.010298 -0.005391 -0.013116 5.99033 4.77970 11.03996 -0.010298 0.005391 -0.013116 5.71420 0.00000 3.80471 -0.014177 0.000000 0.024964 1.20236 0.00000 11.86501 0.011168 0.000000 -0.005835 4.66152 8.02780 13.78378 0.007410 0.000000 0.008187 4.38723 0.00000 4.66091 0.002262 0.000000 0.001976 2.64511 0.00000 11.11114 0.008454 0.000000 0.012875 3.31359 8.02780 14.62165 -0.009563 0.000000 -0.002453 8.01096 8.02780 1.52723 -0.003490 0.000000 0.003392 4.48871 8.02780 4.03938 0.007100 0.000000 0.014988 5.53803 13.15063 4.35409 -0.003280 0.005843 0.008430 5.53803 2.90497 4.35409 -0.003280 -0.005843 0.008430 9.59266 0.00000 4.06712 -0.001733 0.000000 0.000830 7.07569 0.00000 11.85703 -0.010099 0.000000 0.002246 8.43754 8.02780 14.24549 -0.010342 0.000000 0.016278 3.37463 0.00000 14.13240 -0.005133 0.000000 0.006201 3.40141 0.00000 1.26087 0.017526 0.000000 0.003269 2.39124 8.02780 11.68531 -0.006115 0.000000 -0.008912 4.42771 4.99108 14.24278 -0.001433 0.002345 -0.003062 4.42771 11.06452 14.24278 -0.001433 -0.002345 -0.003062 2.75672 5.03818 2.01306 -0.005640 0.000878 0.000113 2.75672 11.01742 2.01306 -0.005640 -0.000878 0.000113 1.63042 12.85787 12.03236 0.011105 -0.002032 -0.009438 1.63042 3.19773 12.03236 0.011105 0.002032 -0.009438 1.23110 8.02780 3.36449 0.002563 0.000000 -0.001588 7.46655 8.02780 4.97387 -0.009972 0.000000 -0.003081 2.71627 14.13107 3.67999 -0.008007 0.001972 0.000036 2.71627 1.92453 3.67999 -0.008007 -0.001972 0.000036 0.17543 0.00000 13.52728 0.008109 0.000000 0.009879 6.47447 0.00000 1.95194 -0.005135 0.000000 -0.003116 5.63740 8.02780 11.92397 0.009613 0.000000 -0.013374 6.38780 0.00000 14.95392 -0.006462 0.000000 0.009441 0.40456 0.00000 0.95569 -0.012496 0.000000 -0.001567 8.96197 8.02780 10.36626 0.006401 0.000000 0.000195 1.54643 6.22874 14.07022 0.004439 -0.001237 -0.005116 1.54643 9.82686 14.07022 0.004439 0.001237 -0.005116 5.60539 5.91678 1.28946 0.003858 -0.003774 0.007425 5.60539 10.13882 1.28946 0.003858 0.003774 0.007425 4.39759 14.25469 11.42625 0.005976 -0.009765 0.000976 4.39759 1.80091 11.42625 0.005976 0.009765 0.000976 ----------------------------------------------------------------------------------- total drift: -0.020624 0.000000 -0.064500 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1294397667 eV energy without entropy= -1367.0959139861 energy(sigma->0) = -1367.11267688 d Force = 0.5218141E-03[-0.151E-04, 0.106E-02] d Energy = 0.5197055E-03 0.211E-05 d Force = 0.1784580E+01[ 0.179E+01, 0.178E+01] d Ewald = 0.1784579E+01 0.700E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3549527E-03 (-0.2601794E-01) number of electron 1119.9999994 magnetization augmentation part 69.9598533 magnetization free energy = -0.134540757235E+04 energy without entropy= -0.134537418400E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5796547E-03 (-0.6324532E-03) number of electron 1119.9999994 magnetization augmentation part 69.9556158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8736 0.8736 free energy = -0.134540815200E+04 energy without entropy= -0.134537384859E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.3260715E-03 (-0.9844944E-04) number of electron 1119.9999994 magnetization augmentation part 69.9807685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5836 0.9983 0.1688 free energy = -0.134540847807E+04 energy without entropy= -0.134537968256E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.3714993E-03 (-0.1963156E-04) number of electron 1119.9999994 magnetization augmentation part 69.9559011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6996 1.2334 0.7163 0.1491 free energy = -0.134540810657E+04 energy without entropy= -0.134537390103E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.6992603E-05 (-0.4544656E-04) number of electron 1119.9999994 magnetization augmentation part 69.9612858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 2.1099 0.9450 0.1473 0.3588 free energy = -0.134540811357E+04 energy without entropy= -0.134537500159E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1663664E-04 (-0.1515239E-04) number of electron 1119.9999994 magnetization augmentation part 69.9595629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9414 2.2082 0.9889 0.9889 0.3736 0.1473 free energy = -0.134540809693E+04 energy without entropy= -0.134537467453E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.5745824E-06 (-0.9743185E-06) number of electron 1119.9999994 magnetization augmentation part 69.9595629 magnetization free energy = -0.134540809750E+04 energy without entropy= -0.134537463713E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1262 2 -39.9855 3 -39.8800 4 -39.8800 5 -44.3377 6 -44.3377 7 -42.9971 8 -42.9971 9 -42.8969 10 -42.9081 11 -41.4808 12 -41.4808 13 -39.9381 14 -39.9381 15 -42.8082 16 -42.8082 17 -94.8990 18 -94.8990 19 -94.9157 20 -94.9157 21 -99.5689 22 -99.5689 23 -99.0718 24 -99.0718 25 -96.5127 26 -96.5127 27 -98.3775 28 -98.3775 29 -96.1719 30 -96.1719 31 -98.2213 32 -98.2213 33 -74.7505 34 -74.7505 35 -74.7106 36 -74.7106 37 -74.6550 38 -74.6550 39 -74.7710 40 -74.7710 41 -74.8560 42 -74.8560 43 -74.6231 44 -74.6231 45 -74.0710 46 -74.0710 47 -74.0587 48 -74.0587 49 -76.1989 50 -75.8378 51 -75.8378 52 -76.0749 53 -76.0749 54 -78.6554 55 -78.6554 56 -79.0558 57 -79.0558 58 -78.9822 59 -78.9822 60 -79.1868 61 -79.1868 62 -78.6667 63 -78.6667 64 -78.6993 65 -78.6993 66 -79.4065 67 -79.4065 68 -78.5427 69 -78.5427 70 -79.3494 71 -80.3517 72 -80.3517 73 -79.3092 74 -79.3092 75 -79.3508 76 -79.3508 77 -80.0153 78 -80.0153 79 -79.2666 80 -75.7126 81 -75.7126 82 -77.8451 83 -77.8451 84 -75.9680 85 -75.9680 86 -77.9279 87 -77.9279 88 -75.9479 89 -75.9479 90 -77.9654 91 -77.9654 92 -76.1620 93 -76.1620 94 -78.1156 95 -78.1156 96 -75.7317 97 -75.7317 98 -78.0556 99 -78.0556 100 -75.8483 101 -75.8483 102 -77.9219 103 -77.9219 104 -76.3082 105 -76.3082 106 -77.7378 107 -77.7378 108 -75.6584 109 -75.6584 110 -77.4310 111 -77.4310 112 -76.6837 113 -78.5018 114 -78.9898 115 -78.2042 116 -76.2219 117 -76.4738 118 -77.5497 119 -77.5497 120 -80.2294 121 -80.2294 122 -77.7231 123 -77.7231 124 -76.3155 125 -76.3155 126 -78.1768 127 -78.1768 128 -76.5581 129 -76.5581 130 -78.8372 131 -78.8372 132 -77.1809 133 -77.1809 134 -80.6399 135 -80.6399 136 -77.8088 137 -77.8088 138 -79.6392 139 -77.7874 140 -77.2166 141 -40.0446 142 -40.1761 143 -39.3426 144 -39.3426 145 -39.2710 146 -39.2710 147 -39.7509 148 -39.7509 149 -39.0390 150 -39.0390 151 -43.2889 152 -43.1346 153 -43.3105 154 -43.3105 155 -43.5524 156 -43.5524 157 -43.1084 158 -43.1084 159 -42.9115 160 -42.9115 161 -42.9862 162 -42.9862 163 -43.1149 164 -43.1149 165 -43.5722 166 -43.5722 167 -42.8031 168 -42.8031 169 -43.0767 170 -43.1505 171 -40.5451 172 -41.6118 173 -40.5678 174 -42.5108 175 -42.5797 176 -40.7308 177 -39.8453 178 -40.2808 179 -42.8890 180 -42.5342 181 -40.1787 182 -40.3676 183 -40.8800 184 -40.8800 185 -43.2005 186 -43.2005 187 -40.6202 188 -40.6202 189 -40.9292 190 -40.9292 191 -43.3689 192 -43.3689 193 -41.4913 194 -41.4913 195 -40.0160 196 -40.0160 197 -41.1905 198 -41.1905 199 -39.8888 200 -39.8888 201 -41.8143 202 -41.8143 203 -40.1213 204 -40.1213 205 -42.3109 206 -42.3109 207 -40.3585 208 -40.3585 209 -42.0823 210 -42.0823 211 -40.7998 212 -40.7998 213 -43.8856 214 -43.8856 215 -41.2281 216 -41.2281 217 -39.9824 218 -39.9824 219 -44.1155 220 -44.1155 221 -41.4807 222 -41.4807 223 -42.9141 224 -40.9704 225 -40.9662 226 -43.4964 227 -41.4205 228 -40.9261 229 -41.1256 230 -40.0040 231 -39.8505 232 -39.8505 233 -40.1045 234 -38.1268 235 -37.5364 236 -37.0505 237 -40.5369 238 -37.9883 239 -37.0360 240 -37.0360 241 -40.6109 242 -40.6109 243 -37.6397 244 -37.6397 245 -98.6240 246 -98.2933 247 -98.1416 248 -98.1416 249 -96.0776 250 -98.1121 251 -96.4611 252 -95.6731 253 -97.4518 254 -96.4201 255 -95.5345 256 -95.5345 257 -98.1808 258 -98.1808 259 -95.8996 260 -95.8996 E-fermi : -0.6563 XC(G=0): -5.2771 alpha+bet : -4.4302 Fermi energy: -0.6563025006 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8246 2.00000 2 -33.3248 2.00000 3 -33.3247 2.00000 4 -33.2474 2.00000 5 -32.8192 2.00000 6 -32.7297 2.00000 7 -32.5895 2.00000 8 -32.5892 2.00000 9 -30.8447 2.00000 10 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0.005880 0.005374 -0.012364 2.56356 13.63264 6.36002 0.005907 -0.007216 -0.003093 2.56356 2.42296 6.36002 0.005907 0.007216 -0.003093 1.22181 14.32591 6.81016 -0.015557 0.008863 0.000484 1.22181 1.72969 6.81016 -0.015557 -0.008863 0.000484 8.02673 10.46990 7.32689 -0.006017 -0.010228 -0.011305 8.02673 5.58570 7.32689 -0.006017 0.010228 -0.011305 6.85196 9.68276 6.63104 0.001562 -0.004429 0.000082 6.85196 6.37284 6.63104 0.001562 0.004429 0.000082 0.72534 10.06103 3.90129 0.003750 0.002256 0.009179 0.72534 5.99457 3.90129 0.003750 -0.002256 0.009179 1.26623 11.20234 4.84190 -0.005365 -0.006083 -0.014086 1.26623 4.85326 4.84190 -0.005365 0.006083 -0.014086 2.45048 8.02780 1.63565 -0.003168 0.000000 0.002997 3.74036 8.02780 0.71423 -0.003723 0.000000 -0.001642 0.25508 0.00000 16.03238 -0.007945 0.000000 -0.000156 5.50938 8.02780 9.82135 -0.006439 0.000000 -0.010155 9.11871 0.00000 17.42008 -0.014412 0.000000 0.014604 6.41147 8.02780 8.55268 0.006840 0.000000 0.000425 6.22452 0.00000 6.27999 0.003489 0.000000 -0.001311 1.08416 0.00000 9.62005 -0.019783 0.000000 0.003550 4.96450 8.02780 16.31587 0.001314 0.000000 -0.009700 9.06190 8.02780 19.85647 -0.001899 0.000000 -0.003041 5.74369 0.00000 7.75441 0.001853 0.000000 0.016503 1.59249 0.00000 8.12807 -0.003769 0.000000 0.002651 4.44292 8.02780 17.79680 -0.007498 0.000000 0.010356 0.33106 8.02780 18.55586 0.001794 0.000000 0.000952 5.63171 2.49105 12.89320 0.001403 -0.002307 0.003598 5.63171 13.56455 12.89320 0.001403 0.002307 0.003598 1.32221 2.59787 2.52834 0.005949 0.005540 0.000359 1.32221 13.45773 2.52834 0.005949 -0.005540 0.000359 0.26640 10.38006 12.78832 0.001859 0.005334 -0.011758 0.26640 5.67554 12.78832 0.001859 -0.005334 -0.011758 6.41072 1.96702 14.17322 -0.002732 0.001282 -0.003264 6.41072 14.08858 14.17322 -0.002732 -0.001282 -0.003264 0.31706 2.14111 1.41957 -0.004454 -0.001834 -0.007313 0.31706 13.91449 1.41957 -0.004454 0.001834 -0.007313 8.90707 9.96017 11.58154 0.001104 0.004037 -0.002304 8.90707 6.09543 11.58154 0.001104 -0.004037 -0.002304 1.26718 5.95908 16.31618 -0.013782 -0.007211 0.011088 1.26718 10.09652 16.31618 -0.013782 0.007211 0.011088 4.72953 13.85623 9.45386 0.012829 0.008216 0.004627 4.72953 2.19937 9.45386 0.012829 -0.008216 0.004627 9.54794 6.40640 17.02169 0.001363 0.022941 -0.015217 9.54794 9.64920 17.02169 0.001363 -0.022941 -0.015217 6.09751 14.25993 8.84299 -0.028329 0.002984 0.003814 6.09751 1.79567 8.84299 -0.028329 -0.002984 0.003814 6.96147 2.32463 17.36307 0.002808 -0.000939 0.032620 6.96147 13.73097 17.36307 0.002808 0.000939 0.032620 9.44862 9.94671 9.16591 -0.000007 0.001492 -0.003521 9.44862 6.10889 9.16591 -0.000007 -0.001492 -0.003521 5.82201 1.60672 16.54677 0.037903 -0.006477 0.001264 5.82201 14.44888 16.54677 0.037903 0.006477 0.001264 1.31118 9.77121 8.67532 0.002622 0.001698 -0.008190 1.31118 6.28439 8.67532 0.002622 -0.001698 -0.008190 9.29047 2.04899 13.89770 -0.002815 -0.000932 -0.004065 9.29047 14.00661 13.89770 -0.002815 0.000932 -0.004065 7.11562 2.21703 1.69932 -0.002432 -0.016775 0.006096 7.11562 13.83857 1.69932 -0.002432 0.016775 0.006096 6.19624 10.04791 11.97439 0.001667 0.015146 -0.003281 6.19624 6.00769 11.97439 0.001667 -0.015146 -0.003281 0.09414 3.21652 14.87273 0.001539 0.008498 0.004602 0.09414 12.83908 14.87273 0.001539 -0.008498 0.004602 6.72025 3.75378 1.39536 -0.008130 0.004845 -0.008913 6.72025 12.30182 1.39536 -0.008130 -0.004845 -0.008913 5.99031 11.27605 11.04051 -0.007887 -0.005967 -0.007970 5.99031 4.77955 11.04051 -0.007887 0.005967 -0.007970 5.71383 0.00000 3.80565 -0.004403 0.000000 -0.008075 1.20229 0.00000 11.86536 0.010671 0.000000 -0.008042 4.66184 8.02780 13.78351 0.009091 0.000000 0.003095 4.38711 0.00000 4.66121 -0.013743 0.000000 -0.001323 2.64526 0.00000 11.11199 -0.001306 0.000000 0.008978 3.31377 8.02780 14.62122 -0.005591 0.000000 -0.002681 8.01172 8.02780 1.52694 -0.003128 0.000000 0.003565 4.48922 8.02780 4.03896 0.006285 0.000000 0.014826 5.53792 13.15099 4.35421 -0.003807 0.005384 0.008911 5.53792 2.90461 4.35421 -0.003807 -0.005384 0.008911 9.59225 0.00000 4.06730 -0.001061 0.000000 0.000578 7.07545 0.00000 11.85699 -0.009527 0.000000 0.002209 8.43773 8.02780 14.24581 -0.009781 0.000000 0.016536 3.37478 0.00000 14.13241 -0.005164 0.000000 0.006256 3.40161 0.00000 1.26137 0.016627 0.000000 0.003151 2.39166 8.02780 11.68525 -0.005980 0.000000 -0.008934 4.42765 4.99093 14.24257 -0.001809 0.002542 -0.003479 4.42765 11.06467 14.24257 -0.001809 -0.002542 -0.003479 2.75656 5.03855 2.01304 -0.005722 0.000704 0.000101 2.75656 11.01705 2.01304 -0.005722 -0.000704 0.000101 1.63055 12.85773 12.03218 0.010325 -0.001999 -0.009027 1.63055 3.19787 12.03218 0.010325 0.001999 -0.009027 1.23138 8.02780 3.36453 0.001666 0.000000 -0.000838 7.46671 8.02780 4.97391 -0.009455 0.000000 -0.005630 2.71598 14.13088 3.67990 -0.006812 0.002436 0.001041 2.71598 1.92472 3.67990 -0.006812 -0.002436 0.001041 0.17540 0.00000 13.52755 0.007709 0.000000 0.009375 6.47450 0.00000 1.95228 -0.004700 0.000000 -0.003602 5.63802 8.02780 11.92361 0.008552 0.000000 -0.013029 6.38806 0.00000 14.95432 -0.006838 0.000000 0.008192 0.40454 0.00000 0.95604 -0.012239 0.000000 -0.002785 8.96206 8.02780 10.36636 0.006876 0.000000 -0.001307 1.54645 6.22875 14.07000 0.004912 -0.001562 -0.005011 1.54645 9.82685 14.07000 0.004912 0.001562 -0.005011 5.60548 5.91685 1.28964 0.004280 -0.002992 0.007372 5.60548 10.13875 1.28964 0.004280 0.002992 0.007372 4.39770 14.25450 11.42598 0.006128 -0.009664 0.001216 4.39770 1.80110 11.42598 0.006128 0.009664 0.001216 ----------------------------------------------------------------------------------- total drift: -0.027146 0.000000 -0.057134 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1305475033 eV energy without entropy= -1367.0970871319 energy(sigma->0) = -1367.11381732 d Force = 0.1105520E-02[ 0.804E-03, 0.141E-02] d Energy = 0.1107737E-02-0.222E-05 d Force = 0.2300073E+00[ 0.232E+00, 0.228E+00] d Ewald = 0.2300075E+00-0.185E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001108 1 .order -0.001106 -0.001407 -0.000804 (g-gl).g = 0.464E-02 g.g = 0.477E-02 gl.gl = 0.812E-02 g(Force) = 0.477E-02 g(Stress)= 0.000E+00 ortho =-0.583E-04 gamma = 0.57144 trial = 0.29696 opt step = 0.69231 (harmonic = 0.69231) maximal distance =0.00664769 next E = -1367.131080 (d E = -0.00164) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.6665975E-03 (-0.4610902E-01) number of electron 1119.9999994 magnetization augmentation part 69.9617068 magnetization free energy = -0.134540743033E+04 energy without entropy= -0.134537419832E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1029746E-02 (-0.1116722E-02) number of electron 1119.9999994 magnetization augmentation part 69.9547946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8398 0.8398 free energy = -0.134540846008E+04 energy without entropy= -0.134537375980E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.7033094E-03 (-0.1870232E-03) number of electron 1119.9999994 magnetization augmentation part 69.9916959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5834 0.9995 0.1672 free energy = -0.134540916339E+04 energy without entropy= -0.134538269199E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.8008446E-03 (-0.3361691E-04) number of electron 1119.9999994 magnetization augmentation part 69.9572396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6868 1.2199 0.6866 0.1541 free energy = -0.134540836254E+04 energy without entropy= -0.134537420806E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1225476E-04 (-0.8758626E-04) number of electron 1119.9999994 magnetization augmentation part 69.9632919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8856 2.0920 0.9415 0.1524 0.3563 free energy = -0.134540837480E+04 energy without entropy= -0.134537545450E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2838437E-04 (-0.2323125E-04) number of electron 1119.9999994 magnetization augmentation part 69.9609126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9520 2.2105 1.0106 1.0106 0.3758 0.1524 free energy = -0.134540834641E+04 energy without entropy= -0.134537498584E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.4413159E-06 (-0.2379194E-05) number of electron 1119.9999994 magnetization augmentation part 69.9609126 magnetization free energy = -0.134540834686E+04 energy without entropy= -0.134537499779E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1277 2 -39.9857 3 -39.8807 4 -39.8807 5 -44.3370 6 -44.3370 7 -42.9968 8 -42.9968 9 -42.8958 10 -42.9092 11 -41.4809 12 -41.4809 13 -39.9368 14 -39.9368 15 -42.8046 16 -42.8046 17 -94.8974 18 -94.8974 19 -94.9169 20 -94.9169 21 -99.5688 22 -99.5688 23 -99.0700 24 -99.0700 25 -96.5134 26 -96.5134 27 -98.3767 28 -98.3767 29 -96.1727 30 -96.1727 31 -98.2212 32 -98.2212 33 -74.7512 34 -74.7512 35 -74.7088 36 -74.7088 37 -74.6458 38 -74.6458 39 -74.7732 40 -74.7732 41 -74.8593 42 -74.8593 43 -74.6238 44 -74.6238 45 -74.0734 46 -74.0734 47 -74.0567 48 -74.0567 49 -76.1974 50 -75.8395 51 -75.8395 52 -76.0779 53 -76.0779 54 -78.6534 55 -78.6534 56 -79.0552 57 -79.0552 58 -78.9791 59 -78.9791 60 -79.1860 61 -79.1860 62 -78.6661 63 -78.6661 64 -78.6981 65 -78.6981 66 -79.4103 67 -79.4103 68 -78.5402 69 -78.5402 70 -79.3497 71 -80.3508 72 -80.3508 73 -79.3092 74 -79.3092 75 -79.3517 76 -79.3517 77 -80.0159 78 -80.0159 79 -79.2674 80 -75.7162 81 -75.7162 82 -77.8450 83 -77.8450 84 -75.9676 85 -75.9676 86 -77.9258 87 -77.9258 88 -75.9524 89 -75.9524 90 -77.9653 91 -77.9653 92 -76.1592 93 -76.1592 94 -78.1135 95 -78.1135 96 -75.7313 97 -75.7313 98 -78.0561 99 -78.0561 100 -75.8481 101 -75.8481 102 -77.9183 103 -77.9183 104 -76.3098 105 -76.3098 106 -77.7395 107 -77.7395 108 -75.6585 109 -75.6585 110 -77.4337 111 -77.4337 112 -76.6856 113 -78.5023 114 -78.9889 115 -78.2033 116 -76.2245 117 -76.4713 118 -77.5512 119 -77.5512 120 -80.2283 121 -80.2283 122 -77.7240 123 -77.7240 124 -76.3155 125 -76.3155 126 -78.1748 127 -78.1748 128 -76.5568 129 -76.5568 130 -78.8378 131 -78.8378 132 -77.1797 133 -77.1797 134 -80.6394 135 -80.6394 136 -77.8112 137 -77.8112 138 -79.6434 139 -77.7872 140 -77.2173 141 -40.0541 142 -40.1654 143 -39.3476 144 -39.3476 145 -39.2734 146 -39.2734 147 -39.7584 148 -39.7584 149 -39.0504 150 -39.0504 151 -43.2823 152 -43.1370 153 -43.3051 154 -43.3051 155 -43.5455 156 -43.5455 157 -43.1129 158 -43.1129 159 -42.9091 160 -42.9091 161 -42.9868 162 -42.9868 163 -43.1171 164 -43.1171 165 -43.5770 166 -43.5770 167 -42.8026 168 -42.8026 169 -43.0814 170 -43.1444 171 -40.5546 172 -41.6113 173 -40.5587 174 -42.5132 175 -42.5772 176 -40.7301 177 -39.8514 178 -40.2801 179 -42.8894 180 -42.5308 181 -40.1765 182 -40.3617 183 -40.8802 184 -40.8802 185 -43.2021 186 -43.2021 187 -40.6230 188 -40.6230 189 -40.9301 190 -40.9301 191 -43.3665 192 -43.3665 193 -41.4924 194 -41.4924 195 -40.0170 196 -40.0170 197 -41.1849 198 -41.1849 199 -39.8898 200 -39.8898 201 -41.8097 202 -41.8097 203 -40.1157 204 -40.1157 205 -42.3120 206 -42.3120 207 -40.3593 208 -40.3593 209 -42.0835 210 -42.0835 211 -40.7980 212 -40.7980 213 -43.8878 214 -43.8878 215 -41.2330 216 -41.2330 217 -39.9834 218 -39.9834 219 -44.1209 220 -44.1209 221 -41.4801 222 -41.4801 223 -42.9322 224 -40.9687 225 -40.9688 226 -43.5056 227 -41.4173 228 -40.9254 229 -41.1271 230 -40.0040 231 -39.8498 232 -39.8498 233 -40.1044 234 -38.1278 235 -37.5352 236 -37.0508 237 -40.5361 238 -37.9887 239 -37.0380 240 -37.0380 241 -40.6103 242 -40.6103 243 -37.6403 244 -37.6403 245 -98.6229 246 -98.2942 247 -98.1405 248 -98.1405 249 -96.0769 250 -98.1102 251 -96.4608 252 -95.6741 253 -97.4513 254 -96.4197 255 -95.5343 256 -95.5343 257 -98.1818 258 -98.1818 259 -95.9016 260 -95.9016 E-fermi : -0.6558 XC(G=0): -5.2784 alpha+bet : -4.4302 Fermi energy: -0.6557916603 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8260 2.00000 2 -33.3243 2.00000 3 -33.3242 2.00000 4 -33.2466 2.00000 5 -32.8190 2.00000 6 -32.7297 2.00000 7 -32.5888 2.00000 8 -32.5885 2.00000 9 -30.8457 2.00000 10 -30.7196 2.00000 11 -30.3669 2.00000 12 -30.3669 2.00000 13 -30.2603 2.00000 14 -29.7892 2.00000 15 -29.7725 2.00000 16 -29.7724 2.00000 17 -28.0092 2.00000 18 -28.0019 2.00000 19 -27.4238 2.00000 20 -27.4183 2.00000 21 -26.7527 2.00000 22 -26.7469 2.00000 23 -26.6280 2.00000 24 -26.6223 2.00000 25 -25.2068 2.00000 26 -25.2058 2.00000 27 -24.9002 2.00000 28 -24.8935 2.00000 29 -24.8715 2.00000 30 -24.8678 2.00000 31 -24.7749 2.00000 32 -24.7729 2.00000 33 -24.5727 2.00000 34 -24.5697 2.00000 35 -24.5363 2.00000 36 -24.5307 2.00000 37 -24.3265 2.00000 38 -24.1362 2.00000 39 -24.1097 2.00000 40 -24.0967 2.00000 41 -24.0394 2.00000 42 -24.0348 2.00000 43 -23.9203 2.00000 44 -23.8323 2.00000 45 -23.8112 2.00000 46 -23.8047 2.00000 47 -23.7926 2.00000 48 -23.7549 2.00000 49 -23.6773 2.00000 50 -23.6455 2.00000 51 -23.5039 2.00000 52 -23.4828 2.00000 53 -23.3327 2.00000 54 -23.2887 2.00000 55 -23.2846 2.00000 56 -23.2827 2.00000 57 -23.2703 2.00000 58 -23.2644 2.00000 59 -23.2121 2.00000 60 -23.2090 2.00000 61 -23.1408 2.00000 62 -23.1012 2.00000 63 -23.0983 2.00000 64 -22.9847 2.00000 65 -22.9126 2.00000 66 -22.8978 2.00000 67 -22.6393 2.00000 68 -22.6357 2.00000 69 -22.6031 2.00000 70 -22.5955 2.00000 71 -22.5232 2.00000 72 -22.5202 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0.003842 0.003092 1.22158 1.72924 6.81004 -0.007999 -0.003842 0.003092 8.02642 10.46910 7.32624 -0.008159 -0.009785 -0.011204 8.02642 5.58650 7.32624 -0.008159 0.009785 -0.011204 6.85050 9.68276 6.63136 0.000992 -0.007141 -0.002882 6.85050 6.37284 6.63136 0.000992 0.007141 -0.002882 0.72488 10.06180 3.90137 0.001934 -0.011271 0.005880 0.72488 5.99380 3.90137 0.001934 0.011271 0.005880 1.26641 11.20220 4.84161 -0.004288 -0.002420 -0.012413 1.26641 4.85340 4.84161 -0.004288 0.002420 -0.012413 2.45044 8.02780 1.63574 -0.008302 0.000000 0.019013 3.74050 8.02780 0.71433 -0.031166 0.000000 -0.001989 0.25405 0.00000 16.03340 -0.014670 0.000000 -0.031401 5.50912 8.02780 9.82095 -0.005829 0.000000 -0.012606 9.11751 0.00000 17.42173 0.025896 0.000000 -0.009224 6.41147 8.02780 8.55259 0.012667 0.000000 -0.001535 6.22431 0.00000 6.28014 0.006480 0.000000 0.010540 1.08419 0.00000 9.62059 -0.018895 0.000000 0.002048 4.96404 8.02780 16.31609 -0.002789 0.000000 -0.024550 9.06170 8.02780 19.85658 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13.85613 9.45363 0.018437 0.005719 -0.009474 4.72956 2.19947 9.45363 0.018437 -0.005719 -0.009474 9.54850 6.40668 17.02141 -0.003771 0.023844 -0.014342 9.54850 9.64892 17.02141 -0.003771 -0.023844 -0.014342 6.09754 14.25989 8.84304 -0.034235 -0.002365 -0.001947 6.09754 1.79571 8.84304 -0.034235 0.002365 -0.001947 6.96297 2.32400 17.36687 -0.009480 -0.001435 0.033561 6.96297 13.73160 17.36687 -0.009480 0.001435 0.033561 9.44846 9.94713 9.16568 0.001152 0.001094 -0.001735 9.44846 6.10847 9.16568 0.001152 -0.001094 -0.001735 5.82546 1.60643 16.54788 0.035148 -0.010809 -0.005054 5.82546 14.44917 16.54788 0.035148 0.010809 -0.005054 1.31105 9.77108 8.67468 0.003863 0.002251 -0.005650 1.31105 6.28452 8.67468 0.003863 -0.002251 -0.005650 9.29044 2.04874 13.89776 -0.001512 0.001400 -0.001236 9.29044 14.00686 13.89776 -0.001512 -0.001400 -0.001236 7.11526 2.21678 1.69935 -0.005760 -0.026226 0.001530 7.11526 13.83882 1.69935 -0.005760 0.026226 0.001530 6.19614 10.04821 11.97477 0.001386 0.002045 -0.001380 6.19614 6.00739 11.97477 0.001386 -0.002045 -0.001380 0.09400 3.21683 14.87281 0.004875 0.006312 0.010649 0.09400 12.83877 14.87281 0.004875 -0.006312 0.010649 6.71976 3.75351 1.39614 -0.019108 0.014113 -0.021813 6.71976 12.30209 1.39614 -0.019108 -0.014113 -0.021813 5.99028 11.27625 11.04125 -0.004644 -0.006844 -0.001279 5.99028 4.77935 11.04125 -0.004644 0.006844 -0.001279 5.71334 0.00000 3.80691 0.008690 0.000000 -0.052370 1.20221 0.00000 11.86584 0.009967 0.000000 -0.011009 4.66227 8.02780 13.78315 0.011351 0.000000 -0.003690 4.38696 0.00000 4.66161 -0.034982 0.000000 -0.005793 2.64546 0.00000 11.11311 -0.014218 0.000000 0.003709 3.31402 8.02780 14.62065 -0.000267 0.000000 -0.002896 8.01273 8.02780 1.52656 -0.003680 0.000000 0.003622 4.48990 8.02780 4.03839 0.005397 0.000000 0.015003 5.53778 13.15147 4.35438 -0.004606 0.004703 0.008986 5.53778 2.90413 4.35438 -0.004606 -0.004703 0.008986 9.59169 0.00000 4.06753 -0.000491 0.000000 0.000429 7.07514 0.00000 11.85693 -0.008368 0.000000 0.002498 8.43797 8.02780 14.24624 -0.009558 0.000000 0.016660 3.37497 0.00000 14.13241 -0.005287 0.000000 0.006186 3.40188 0.00000 1.26204 0.015103 0.000000 0.003045 2.39221 8.02780 11.68516 -0.006652 0.000000 -0.009574 4.42757 4.99073 14.24229 -0.002382 0.003005 -0.003309 4.42757 11.06487 14.24229 -0.002382 -0.003005 -0.003309 2.75636 5.03905 2.01303 -0.005874 0.000535 0.000219 2.75636 11.01655 2.01303 -0.005874 -0.000535 0.000219 1.63073 12.85754 12.03195 0.009176 -0.001370 -0.007966 1.63073 3.19806 12.03195 0.009176 0.001370 -0.007966 1.23176 8.02780 3.36459 0.000957 0.000000 0.000678 7.46693 8.02780 4.97396 -0.008026 0.000000 -0.008994 2.71559 14.13063 3.67978 -0.005222 0.002979 0.002351 2.71559 1.92497 3.67978 -0.005222 -0.002979 0.002351 0.17536 0.00000 13.52791 0.007501 0.000000 0.008466 6.47453 0.00000 1.95274 -0.003900 0.000000 -0.005506 5.63883 8.02780 11.92312 0.006159 0.000000 -0.012688 6.38841 0.00000 14.95485 -0.007183 0.000000 0.006887 0.40453 0.00000 0.95651 -0.011870 0.000000 -0.003613 8.96217 8.02780 10.36649 0.007469 0.000000 -0.002806 1.54648 6.22875 14.06971 0.005052 -0.001678 -0.005229 1.54648 9.82685 14.06971 0.005052 0.001678 -0.005229 5.60560 5.91694 1.28987 0.004800 -0.001726 0.007584 5.60560 10.13866 1.28987 0.004800 0.001726 0.007584 4.39785 14.25425 11.42561 0.007093 -0.009701 0.001048 4.39785 1.80135 11.42561 0.007093 0.009701 0.001048 ----------------------------------------------------------------------------------- total drift: -0.025319 0.000000 -0.052344 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1310941356 eV energy without entropy= -1367.0977450749 energy(sigma->0) = -1367.11441961 d Force = 0.5467225E-03[ 0.235E-04, 0.107E-02] d Energy = 0.5466323E-03 0.902E-07 d Force = 0.3122103E+00[ 0.316E+00, 0.309E+00] d Ewald = 0.3122091E+00 0.120E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5056845E-03 (-0.1612653E-01) number of electron 1119.9999994 magnetization augmentation part 69.9618709 magnetization free energy = -0.134540885210E+04 energy without entropy= -0.134537557487E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3547023E-03 (-0.3751136E-03) number of electron 1119.9999994 magnetization augmentation part 69.9575930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8038 0.8038 free energy = -0.134540920680E+04 energy without entropy= -0.134537508265E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1600348E-03 (-0.1279605E-04) number of electron 1119.9999994 magnetization augmentation part 69.9772840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5461 0.9248 0.1675 free energy = -0.134540936684E+04 energy without entropy= -0.134537940899E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1864699E-03 (-0.7706183E-05) number of electron 1119.9999994 magnetization augmentation part 69.9590716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7791 1.2455 0.9477 0.1441 free energy = -0.134540918037E+04 energy without entropy= -0.134537529742E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.1049008E-04 (-0.2986737E-04) number of electron 1119.9999994 magnetization augmentation part 69.9612130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8799 2.0144 0.9912 0.1435 0.3706 free energy = -0.134540919086E+04 energy without entropy= -0.134537583668E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1256220E-04 (-0.1421601E-04) number of electron 1119.9999994 magnetization augmentation part 69.9615548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9325 2.2392 0.9535 0.9535 0.1436 0.3728 free energy = -0.134540917829E+04 energy without entropy= -0.134537585505E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.8952338E-06 (-0.5209469E-06) number of electron 1119.9999994 magnetization augmentation part 69.9615548 magnetization free energy = -0.134540917919E+04 energy without entropy= -0.134537580747E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1285 2 -39.9848 3 -39.8801 4 -39.8801 5 -44.3352 6 -44.3352 7 -42.9964 8 -42.9964 9 -42.8954 10 -42.9102 11 -41.4805 12 -41.4805 13 -39.9379 14 -39.9379 15 -42.8050 16 -42.8050 17 -94.8973 18 -94.8973 19 -94.9160 20 -94.9160 21 -99.5685 22 -99.5685 23 -99.0700 24 -99.0700 25 -96.5150 26 -96.5150 27 -98.3761 28 -98.3761 29 -96.1734 30 -96.1734 31 -98.2213 32 -98.2213 33 -74.7499 34 -74.7499 35 -74.7080 36 -74.7080 37 -74.6482 38 -74.6482 39 -74.7739 40 -74.7739 41 -74.8592 42 -74.8592 43 -74.6233 44 -74.6233 45 -74.0720 46 -74.0720 47 -74.0572 48 -74.0572 49 -76.1961 50 -75.8392 51 -75.8392 52 -76.0795 53 -76.0795 54 -78.6538 55 -78.6538 56 -79.0536 57 -79.0536 58 -78.9798 59 -78.9798 60 -79.1869 61 -79.1869 62 -78.6657 63 -78.6657 64 -78.6982 65 -78.6982 66 -79.4094 67 -79.4094 68 -78.5395 69 -78.5395 70 -79.3501 71 -80.3502 72 -80.3502 73 -79.3092 74 -79.3092 75 -79.3525 76 -79.3525 77 -80.0163 78 -80.0163 79 -79.2675 80 -75.7168 81 -75.7168 82 -77.8463 83 -77.8463 84 -75.9698 85 -75.9698 86 -77.9271 87 -77.9271 88 -75.9530 89 -75.9530 90 -77.9645 91 -77.9645 92 -76.1604 93 -76.1604 94 -78.1122 95 -78.1122 96 -75.7314 97 -75.7314 98 -78.0559 99 -78.0559 100 -75.8487 101 -75.8487 102 -77.9187 103 -77.9187 104 -76.3112 105 -76.3112 106 -77.7385 107 -77.7385 108 -75.6590 109 -75.6590 110 -77.4329 111 -77.4329 112 -76.6857 113 -78.5029 114 -78.9888 115 -78.2032 116 -76.2254 117 -76.4715 118 -77.5519 119 -77.5519 120 -80.2268 121 -80.2268 122 -77.7241 123 -77.7241 124 -76.3166 125 -76.3166 126 -78.1763 127 -78.1763 128 -76.5554 129 -76.5554 130 -78.8380 131 -78.8380 132 -77.1786 133 -77.1786 134 -80.6376 135 -80.6376 136 -77.8126 137 -77.8126 138 -79.6441 139 -77.7878 140 -77.2182 141 -40.0494 142 -40.1661 143 -39.3466 144 -39.3466 145 -39.2723 146 -39.2723 147 -39.7603 148 -39.7603 149 -39.0522 150 -39.0522 151 -43.2828 152 -43.1377 153 -43.3030 154 -43.3030 155 -43.5458 156 -43.5458 157 -43.1110 158 -43.1110 159 -42.9084 160 -42.9084 161 -42.9879 162 -42.9879 163 -43.1182 164 -43.1182 165 -43.5775 166 -43.5775 167 -42.8033 168 -42.8033 169 -43.0799 170 -43.1467 171 -40.5525 172 -41.6120 173 -40.5617 174 -42.5134 175 -42.5774 176 -40.7301 177 -39.8512 178 -40.2796 179 -42.8883 180 -42.5318 181 -40.1769 182 -40.3620 183 -40.8813 184 -40.8813 185 -43.2009 186 -43.2009 187 -40.6241 188 -40.6241 189 -40.9315 190 -40.9315 191 -43.3648 192 -43.3648 193 -41.4923 194 -41.4923 195 -40.0182 196 -40.0182 197 -41.1863 198 -41.1863 199 -39.8908 200 -39.8908 201 -41.8128 202 -41.8128 203 -40.1134 204 -40.1134 205 -42.3133 206 -42.3133 207 -40.3587 208 -40.3587 209 -42.0835 210 -42.0835 211 -40.7969 212 -40.7969 213 -43.8842 214 -43.8842 215 -41.2352 216 -41.2352 217 -39.9821 218 -39.9821 219 -44.1187 220 -44.1187 221 -41.4809 222 -41.4809 223 -42.9325 224 -40.9698 225 -40.9693 226 -43.5054 227 -41.4182 228 -40.9261 229 -41.1280 230 -40.0036 231 -39.8493 232 -39.8493 233 -40.1042 234 -38.1282 235 -37.5351 236 -37.0510 237 -40.5359 238 -37.9884 239 -37.0388 240 -37.0388 241 -40.6101 242 -40.6101 243 -37.6403 244 -37.6403 245 -98.6231 246 -98.2934 247 -98.1403 248 -98.1403 249 -96.0762 250 -98.1110 251 -96.4608 252 -95.6744 253 -97.4506 254 -96.4195 255 -95.5342 256 -95.5342 257 -98.1820 258 -98.1820 259 -95.9025 260 -95.9025 E-fermi : -0.6555 XC(G=0): -5.2792 alpha+bet : -4.4302 Fermi energy: -0.6555372762 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8269 2.00000 2 -33.3240 2.00000 3 -33.3239 2.00000 4 -33.2464 2.00000 5 -32.8188 2.00000 6 -32.7293 2.00000 7 -32.5883 2.00000 8 -32.5880 2.00000 9 -30.8460 2.00000 10 -30.7193 2.00000 11 -30.3670 2.00000 12 -30.3669 2.00000 13 -30.2601 2.00000 14 -29.7894 2.00000 15 -29.7733 2.00000 16 -29.7732 2.00000 17 -28.0095 2.00000 18 -28.0022 2.00000 19 -27.4228 2.00000 20 -27.4174 2.00000 21 -26.7529 2.00000 22 -26.7471 2.00000 23 -26.6290 2.00000 24 -26.6233 2.00000 25 -25.2042 2.00000 26 -25.2032 2.00000 27 -24.9011 2.00000 28 -24.8945 2.00000 29 -24.8708 2.00000 30 -24.8671 2.00000 31 -24.7732 2.00000 32 -24.7713 2.00000 33 -24.5733 2.00000 34 -24.5703 2.00000 35 -24.5360 2.00000 36 -24.5304 2.00000 37 -24.3266 2.00000 38 -24.1358 2.00000 39 -24.1091 2.00000 40 -24.0969 2.00000 41 -24.0402 2.00000 42 -24.0357 2.00000 43 -23.9205 2.00000 44 -23.8316 2.00000 45 -23.8122 2.00000 46 -23.8035 2.00000 47 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8.02780 6.02178 0.005397 0.000000 0.008350 0.83974 8.02780 7.41855 -0.003084 0.000000 0.001061 6.90929 10.39185 2.68706 0.019934 -0.008193 -0.004771 6.90929 5.66375 2.68706 0.019934 0.008193 -0.004771 7.74246 9.78036 3.93721 0.008485 0.010418 -0.026525 7.74246 6.27524 3.93721 0.008485 -0.010418 -0.026525 2.56293 13.63268 6.35960 0.011487 -0.009619 -0.012512 2.56293 2.42292 6.35960 0.011487 0.009619 -0.012512 1.22139 14.32664 6.81000 -0.005195 0.001676 0.003762 1.22139 1.72896 6.81000 -0.005195 -0.001676 0.003762 8.02619 10.46857 7.32579 -0.006728 -0.008926 -0.010987 8.02619 5.58703 7.32579 -0.006728 0.008926 -0.010987 6.84968 9.68271 6.63152 0.000270 -0.008516 -0.004373 6.84968 6.37289 6.63152 0.000270 0.008516 -0.004373 0.72464 10.06216 3.90147 0.000764 -0.010540 0.004053 0.72464 5.99344 3.90147 0.000764 0.010540 0.004053 1.26649 11.20210 4.84135 -0.003213 0.001273 -0.009626 1.26649 4.85350 4.84135 -0.003213 -0.001273 -0.009626 2.45036 8.02780 1.63593 -0.006105 0.000000 0.013256 3.74035 8.02780 0.71437 -0.022991 0.000000 -0.001639 0.25336 0.00000 16.03376 -0.015671 0.000000 -0.021138 5.50892 8.02780 9.82063 -0.005419 0.000000 -0.010971 9.11702 0.00000 17.42261 0.016175 0.000000 -0.007500 6.41157 8.02780 8.55253 0.010332 0.000000 -0.001019 6.22424 0.00000 6.28031 0.005262 0.000000 0.011095 1.08407 0.00000 9.62091 -0.017587 0.000000 -0.000287 4.96376 8.02780 16.31603 -0.001796 0.000000 -0.019776 9.06157 8.02780 19.85667 -0.002017 0.000000 0.000358 5.74342 0.00000 7.75516 0.002481 0.000000 0.012988 1.59290 0.00000 8.12873 -0.008512 0.000000 0.007559 4.44196 8.02780 17.79717 0.010878 0.000000 -0.003042 0.33097 8.02780 18.55607 -0.012714 0.000000 0.006535 5.63161 2.49111 12.89312 0.003754 -0.000610 0.006028 5.63161 13.56449 12.89312 0.003754 0.000610 0.006028 1.32256 2.59847 2.52768 0.009644 0.000238 0.004132 1.32256 13.45713 2.52768 0.009644 -0.000238 0.004132 0.26632 10.38040 12.78732 0.006470 0.003109 -0.006043 0.26632 5.67520 12.78732 0.006470 -0.003109 -0.006043 6.41036 1.96733 14.17341 -0.002347 0.001108 -0.002204 6.41036 14.08827 14.17341 -0.002347 -0.001108 -0.002204 0.31711 2.14108 1.41903 -0.001223 0.002477 -0.001646 0.31711 13.91452 1.41903 -0.001223 -0.002477 -0.001646 8.90701 9.96073 11.58096 -0.000083 0.002282 -0.003509 8.90701 6.09487 11.58096 -0.000083 -0.002282 -0.003509 1.26734 5.95868 16.31610 -0.009366 -0.007486 0.006812 1.26734 10.09692 16.31610 -0.009366 0.007486 0.006812 4.72972 13.85612 9.45343 0.016225 0.004630 -0.008946 4.72972 2.19948 9.45343 0.016225 -0.004630 -0.008946 9.54879 6.40702 17.02115 -0.003850 0.023274 -0.012702 9.54879 9.64858 17.02115 -0.003850 -0.023274 -0.012702 6.09731 14.25984 8.84305 -0.025775 0.000969 -0.001682 6.09731 1.79576 8.84305 -0.025775 -0.000969 -0.001682 6.96375 2.32364 17.36928 -0.011228 -0.001345 0.034134 6.96375 13.73196 17.36928 -0.011228 0.001345 0.034134 9.44837 9.94738 9.16553 0.000343 0.000281 0.001294 9.44837 6.10822 9.16553 0.000343 -0.000281 0.001294 5.82769 1.60618 16.54848 0.033785 -0.012617 -0.007422 5.82769 14.44942 16.54848 0.033785 0.012617 -0.007422 1.31100 9.77103 8.67428 0.002196 0.003828 -0.004174 1.31100 6.28457 8.67428 0.002196 -0.003828 -0.004174 9.29041 2.04860 13.89779 -0.000841 0.001839 0.000271 9.29041 14.00700 13.89779 -0.000841 -0.001839 0.000271 7.11501 2.21645 1.69937 -0.004604 -0.017652 0.003850 7.11501 13.83915 1.69937 -0.004604 0.017652 0.003850 6.19609 10.04839 11.97497 0.001752 -0.002155 -0.000127 6.19609 6.00721 11.97497 0.001752 0.002155 -0.000127 0.09395 3.21705 14.87293 0.004182 0.003573 0.008769 0.09395 12.83855 14.87293 0.004182 -0.003573 0.008769 6.71933 3.75346 1.39642 -0.016863 0.011538 -0.019745 6.71933 12.30214 1.39642 -0.016863 -0.011538 -0.019745 5.99022 11.27632 11.04167 -0.003391 -0.006108 0.001162 5.99022 4.77928 11.04167 -0.003391 0.006108 0.001162 5.71313 0.00000 3.80724 0.008103 0.000000 -0.049900 1.20223 0.00000 11.86603 0.007573 0.000000 -0.007993 4.66261 8.02780 13.78292 0.010070 0.000000 -0.002236 4.38662 0.00000 4.66180 -0.031860 0.000000 -0.004960 2.64548 0.00000 11.11379 -0.013402 0.000000 0.002175 3.31416 8.02780 14.62030 -0.000271 0.000000 -0.003286 8.01328 8.02780 1.52637 -0.003412 0.000000 0.003985 4.49033 8.02780 4.03818 0.005602 0.000000 0.014743 5.53766 13.15178 4.35454 -0.004447 0.004638 0.008435 5.53766 2.90382 4.35454 -0.004447 -0.004638 0.008435 9.59137 0.00000 4.06767 -0.000787 0.000000 -0.000130 7.07490 0.00000 11.85691 -0.007698 0.000000 0.002780 8.43804 8.02780 14.24660 -0.009181 0.000000 0.015053 3.37504 0.00000 14.13246 -0.005108 0.000000 0.006259 3.40214 0.00000 1.26244 0.013818 0.000000 0.002101 2.39247 8.02780 11.68504 -0.006577 0.000000 -0.009733 4.42751 4.99064 14.24210 -0.002213 0.003058 -0.002971 4.42751 11.06496 14.24210 -0.002213 -0.003058 -0.002971 2.75620 5.03933 2.01302 -0.005888 0.000172 0.000015 2.75620 11.01627 2.01302 -0.005888 -0.000172 0.000015 1.63090 12.85743 12.03175 0.008080 -0.001140 -0.007970 1.63090 3.19817 12.03175 0.008080 0.001140 -0.007970 1.23199 8.02780 3.36462 0.000332 0.000000 0.000971 7.46699 8.02780 4.97392 -0.007544 0.000000 -0.009788 2.71533 14.13051 3.67973 -0.004265 0.003178 0.002509 2.71533 1.92509 3.67973 -0.004265 -0.003178 0.002509 0.17540 0.00000 13.52818 0.006817 0.000000 0.008502 6.47453 0.00000 1.95296 -0.003913 0.000000 -0.005026 5.63934 8.02780 11.92275 0.005137 0.000000 -0.012317 6.38856 0.00000 14.95520 -0.007489 0.000000 0.005717 0.40443 0.00000 0.95676 -0.011256 0.000000 -0.004201 8.96230 8.02780 10.36654 0.007675 0.000000 -0.003768 1.54653 6.22875 14.06950 0.005071 -0.001689 -0.005287 1.54653 9.82685 14.06950 0.005071 0.001689 -0.005287 5.60570 5.91698 1.29007 0.004840 -0.001332 0.006991 5.60570 10.13862 1.29007 0.004840 0.001332 0.006991 4.39798 14.25404 11.42541 0.007588 -0.009027 0.000724 4.39798 1.80156 11.42541 0.007588 0.009027 0.000724 ----------------------------------------------------------------------------------- total drift: -0.025687 0.000000 -0.067452 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1321113592 eV energy without entropy= -1367.0987396402 energy(sigma->0) = -1367.11542550 d Force = 0.1017249E-02[ 0.932E-03, 0.110E-02] d Energy = 0.1017224E-02 0.251E-07 d Force =-0.2058533E+01[-0.206E+01,-0.206E+01] d Ewald =-0.2058535E+01 0.177E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001017 1 .order -0.001017 -0.001103 -0.000932 (g-gl).g = 0.710E-02 g.g = 0.717E-02 gl.gl = 0.477E-02 g(Force) = 0.717E-02 g(Stress)= 0.000E+00 ortho = 0.595E-04 gamma = 1.48688 trial = 0.15200 opt step = 0.60801 (harmonic = 0.98018) maximal distance =0.00966524 next E = -1367.134650 (d E = -0.00356) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1377639E-02 (-0.1450490E+00) number of electron 1119.9999995 magnetization augmentation part 69.9634041 magnetization free energy = -0.134540780065E+04 energy without entropy= -0.134537455482E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3124632E-02 (-0.3361555E-02) number of electron 1119.9999995 magnetization augmentation part 69.9551020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8586 0.8586 free energy = -0.134541092529E+04 energy without entropy= -0.134537605352E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6445480E-03 (-0.1236344E-03) number of electron 1119.9999995 magnetization augmentation part 69.9952038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5672 0.9225 0.2118 free energy = -0.134541156983E+04 energy without entropy= -0.134538550251E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.7457432E-03 (-0.4469207E-04) number of electron 1119.9999995 magnetization augmentation part 69.9505201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7602 1.1752 0.9580 0.1475 free energy = -0.134541082409E+04 energy without entropy= -0.134537492707E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1218438E-04 (-0.2990461E-03) number of electron 1119.9999995 magnetization augmentation part 69.9631160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8649 1.9517 0.9957 0.3668 0.1454 free energy = -0.134541081191E+04 energy without entropy= -0.134537765358E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.1233747E-03 (-0.1312360E-03) number of electron 1119.9999995 magnetization augmentation part 69.9642776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9262 2.2222 0.9478 0.9478 0.1458 0.3671 free energy = -0.134541068853E+04 energy without entropy= -0.134537768605E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.1122826E-05 (-0.6357117E-05) number of electron 1119.9999995 magnetization augmentation part 69.9642776 magnetization free energy = -0.134541068965E+04 energy without entropy= -0.134537725031E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1312 2 -39.9824 3 -39.8782 4 -39.8782 5 -44.3300 6 -44.3300 7 -42.9955 8 -42.9955 9 -42.8945 10 -42.9133 11 -41.4792 12 -41.4792 13 -39.9415 14 -39.9415 15 -42.8071 16 -42.8071 17 -94.8965 18 -94.8965 19 -94.9144 20 -94.9144 21 -99.5681 22 -99.5681 23 -99.0704 24 -99.0704 25 -96.5194 26 -96.5194 27 -98.3748 28 -98.3748 29 -96.1750 30 -96.1750 31 -98.2217 32 -98.2217 33 -74.7457 34 -74.7457 35 -74.7052 36 -74.7052 37 -74.6560 38 -74.6560 39 -74.7755 40 -74.7755 41 -74.8591 42 -74.8591 43 -74.6215 44 -74.6215 45 -74.0679 46 -74.0679 47 -74.0579 48 -74.0579 49 -76.1922 50 -75.8380 51 -75.8380 52 -76.0841 53 -76.0841 54 -78.6557 55 -78.6557 56 -79.0490 57 -79.0490 58 -78.9825 59 -78.9825 60 -79.1898 61 -79.1898 62 -78.6649 63 -78.6649 64 -78.6988 65 -78.6988 66 -79.4074 67 -79.4074 68 -78.5380 69 -78.5380 70 -79.3517 71 -80.3487 72 -80.3487 73 -79.3096 74 -79.3096 75 -79.3553 76 -79.3553 77 -80.0180 78 -80.0180 79 -79.2675 80 -75.7180 81 -75.7180 82 -77.8507 83 -77.8507 84 -75.9766 85 -75.9766 86 -77.9312 87 -77.9312 88 -75.9548 89 -75.9548 90 -77.9626 91 -77.9626 92 -76.1640 93 -76.1640 94 -78.1089 95 -78.1089 96 -75.7310 97 -75.7310 98 -78.0557 99 -78.0557 100 -75.8507 101 -75.8507 102 -77.9200 103 -77.9200 104 -76.3153 105 -76.3153 106 -77.7360 107 -77.7360 108 -75.6605 109 -75.6605 110 -77.4306 111 -77.4306 112 -76.6861 113 -78.5048 114 -78.9893 115 -78.2031 116 -76.2279 117 -76.4731 118 -77.5539 119 -77.5539 120 -80.2223 121 -80.2223 122 -77.7247 123 -77.7247 124 -76.3203 125 -76.3203 126 -78.1812 127 -78.1812 128 -76.5510 129 -76.5510 130 -78.8390 131 -78.8390 132 -77.1753 133 -77.1753 134 -80.6325 135 -80.6325 136 -77.8171 137 -77.8171 138 -79.6464 139 -77.7895 140 -77.2201 141 -40.0363 142 -40.1687 143 -39.3425 144 -39.3425 145 -39.2689 146 -39.2689 147 -39.7658 148 -39.7658 149 -39.0571 150 -39.0571 151 -43.2845 152 -43.1399 153 -43.2967 154 -43.2967 155 -43.5469 156 -43.5469 157 -43.1055 158 -43.1055 159 -42.9066 160 -42.9066 161 -42.9914 162 -42.9914 163 -43.1217 164 -43.1217 165 -43.5794 166 -43.5794 167 -42.8059 168 -42.8059 169 -43.0746 170 -43.1533 171 -40.5459 172 -41.6146 173 -40.5702 174 -42.5141 175 -42.5788 176 -40.7299 177 -39.8495 178 -40.2792 179 -42.8854 180 -42.5351 181 -40.1772 182 -40.3650 183 -40.8843 184 -40.8843 185 -43.1972 186 -43.1972 187 -40.6278 188 -40.6278 189 -40.9352 190 -40.9352 191 -43.3599 192 -43.3599 193 -41.4923 194 -41.4923 195 -40.0221 196 -40.0221 197 -41.1912 198 -41.1912 199 -39.8946 200 -39.8946 201 -41.8230 202 -41.8230 203 -40.1056 204 -40.1056 205 -42.3175 206 -42.3175 207 -40.3571 208 -40.3571 209 -42.0837 210 -42.0837 211 -40.7937 212 -40.7937 213 -43.8730 214 -43.8730 215 -41.2413 216 -41.2413 217 -39.9782 218 -39.9782 219 -44.1119 220 -44.1119 221 -41.4834 222 -41.4834 223 -42.9333 224 -40.9731 225 -40.9696 226 -43.5046 227 -41.4209 228 -40.9276 229 -41.1302 230 -40.0029 231 -39.8482 232 -39.8482 233 -40.1036 234 -38.1292 235 -37.5352 236 -37.0515 237 -40.5353 238 -37.9874 239 -37.0405 240 -37.0405 241 -40.6094 242 -40.6094 243 -37.6405 244 -37.6405 245 -98.6239 246 -98.2913 247 -98.1399 248 -98.1399 249 -96.0743 250 -98.1130 251 -96.4607 252 -95.6749 253 -97.4485 254 -96.4192 255 -95.5339 256 -95.5339 257 -98.1827 258 -98.1827 259 -95.9054 260 -95.9054 E-fermi : -0.6548 XC(G=0): -5.2790 alpha+bet : -4.4302 Fermi energy: -0.6547681569 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8290 2.00000 2 -33.3234 2.00000 3 -33.3232 2.00000 4 -33.2458 2.00000 5 -32.8183 2.00000 6 -32.7285 2.00000 7 -32.5873 2.00000 8 -32.5870 2.00000 9 -30.8470 2.00000 10 -30.7183 2.00000 11 -30.3672 2.00000 12 -30.3671 2.00000 13 -30.2603 2.00000 14 -29.7899 2.00000 15 -29.7750 2.00000 16 -29.7749 2.00000 17 -28.0108 2.00000 18 -28.0035 2.00000 19 -27.4204 2.00000 20 -27.4150 2.00000 21 -26.7538 2.00000 22 -26.7481 2.00000 23 -26.6323 2.00000 24 -26.6266 2.00000 25 -25.1962 2.00000 26 -25.1952 2.00000 27 -24.9039 2.00000 28 -24.8972 2.00000 29 -24.8688 2.00000 30 -24.8652 2.00000 31 -24.7686 2.00000 32 -24.7666 2.00000 33 -24.5754 2.00000 34 -24.5724 2.00000 35 -24.5349 2.00000 36 -24.5292 2.00000 37 -24.3272 2.00000 38 -24.1352 2.00000 39 -24.1080 2.00000 40 -24.0975 2.00000 41 -24.0430 2.00000 42 -24.0386 2.00000 43 -23.9210 2.00000 44 -23.8300 2.00000 45 -23.8154 2.00000 46 -23.8003 2.00000 47 -23.7967 2.00000 48 -23.7530 2.00000 49 -23.6788 2.00000 50 -23.6449 2.00000 51 -23.5052 2.00000 52 -23.4843 2.00000 53 -23.3303 2.00000 54 -23.2923 2.00000 55 -23.2863 2.00000 56 -23.2823 2.00000 57 -23.2749 2.00000 58 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6.27455 3.93626 0.009000 -0.009060 -0.022392 2.56248 13.63257 6.35888 -0.002999 -0.003572 0.005292 2.56248 2.42303 6.35888 -0.002999 0.003572 0.005292 1.22083 14.32749 6.80987 0.003006 -0.004810 0.005909 1.22083 1.72811 6.80987 0.003006 0.004810 0.005909 8.02548 10.46700 7.32443 -0.002588 -0.006259 -0.010232 8.02548 5.58860 7.32443 -0.002588 0.006259 -0.010232 6.84721 9.68255 6.63200 -0.001647 -0.012682 -0.008906 6.84721 6.37305 6.63200 -0.001647 0.012682 -0.008906 0.72390 10.06324 3.90174 -0.002767 -0.008394 -0.001875 0.72390 5.99236 3.90174 -0.002767 0.008394 -0.001875 1.26671 11.20181 4.84057 -0.000090 0.012208 -0.001360 1.26671 4.85379 4.84057 -0.000090 -0.012208 -0.001360 2.45012 8.02780 1.63651 0.000509 0.000000 -0.004094 3.73990 8.02780 0.71450 0.001277 0.000000 -0.000682 0.25128 0.00000 16.03482 -0.018544 0.000000 0.009190 5.50835 8.02780 9.81968 -0.004594 0.000000 -0.006274 9.11553 0.00000 17.42524 -0.013006 0.000000 -0.002437 6.41186 8.02780 8.55235 0.003410 0.000000 0.000409 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-0.002743 8.90696 6.09422 11.58027 -0.000695 -0.003227 -0.002743 1.26736 5.95815 16.31612 -0.003210 -0.007989 0.003311 1.26736 10.09745 16.31612 -0.003210 0.007989 0.003311 4.73018 13.85608 9.45283 0.009310 0.001457 -0.007039 4.73018 2.19952 9.45283 0.009310 -0.001457 -0.007039 9.54966 6.40803 17.02035 -0.004835 0.021381 -0.007976 9.54966 9.64757 17.02035 -0.004835 -0.021381 -0.007976 6.09662 14.25972 8.84308 -0.000402 0.010976 -0.000738 6.09662 1.79588 8.84308 -0.000402 -0.010976 -0.000738 6.96611 2.32253 17.37653 -0.017245 -0.001281 0.035534 6.96611 13.73307 17.37653 -0.017245 0.001281 0.035534 9.44812 9.94812 9.16510 -0.002121 -0.002225 0.010255 9.44812 6.10748 9.16510 -0.002121 0.002225 0.010255 5.83438 1.60545 16.55027 0.029940 -0.017478 -0.014210 5.83438 14.45015 16.55027 0.029940 0.017478 -0.014210 1.31084 9.77087 8.67307 -0.003272 0.008624 -0.000187 1.31084 6.28473 8.67307 -0.003272 -0.008624 -0.000187 9.29034 2.04820 13.89787 0.001014 0.003345 0.004721 9.29034 14.00740 13.89787 0.001014 -0.003345 0.004721 7.11427 2.21546 1.69945 -0.001235 0.007984 0.010876 7.11427 13.84014 1.69945 -0.001235 -0.007984 0.010876 6.19595 10.04894 11.97559 0.002529 -0.015301 0.003666 6.19595 6.00666 11.97559 0.002529 0.015301 0.003666 0.09382 3.21771 14.87330 0.002111 -0.004712 0.003215 0.09382 12.83789 14.87330 0.002111 0.004712 0.003215 6.71806 3.75331 1.39727 -0.009930 0.003933 -0.013874 6.71806 12.30229 1.39727 -0.009930 -0.003933 -0.013874 5.99007 11.27652 11.04290 0.000525 -0.004209 0.008936 5.99007 4.77908 11.04290 0.000525 0.004209 0.008936 5.71248 0.00000 3.80825 0.006426 0.000000 -0.042612 1.20230 0.00000 11.86660 0.000448 0.000000 0.000943 4.66360 8.02780 13.78223 0.007049 0.000000 0.001698 4.38559 0.00000 4.66235 -0.022503 0.000000 -0.002726 2.64551 0.00000 11.11580 -0.011000 0.000000 -0.002658 3.31457 8.02780 14.61925 0.000091 0.000000 -0.004502 8.01493 8.02780 1.52580 -0.002696 0.000000 0.003973 4.49162 8.02780 4.03753 0.003806 0.000000 0.015199 5.53732 13.15270 4.35503 -0.003876 0.003169 0.006738 5.53732 2.90290 4.35503 -0.003876 -0.003169 0.006738 9.59040 0.00000 4.06807 0.000255 0.000000 -0.001666 7.07418 0.00000 11.85686 -0.003382 0.000000 0.003876 8.43824 8.02780 14.24770 -0.007595 0.000000 0.011517 3.37525 0.00000 14.13261 -0.005179 0.000000 0.005528 3.40294 0.00000 1.26366 0.010687 0.000000 -0.000234 2.39327 8.02780 11.68468 -0.006562 0.000000 -0.009522 4.42732 4.99036 14.24155 -0.002531 0.002820 -0.001872 4.42732 11.06524 14.24155 -0.002531 -0.002820 -0.001872 2.75572 5.04019 2.01299 -0.005707 -0.000386 -0.001102 2.75572 11.01541 2.01299 -0.005707 0.000386 -0.001102 1.63142 12.85708 12.03117 0.004854 -0.001375 -0.006436 1.63142 3.19852 12.03117 0.004854 0.001375 -0.006436 1.23266 8.02780 3.36473 -0.000347 0.000000 0.003140 7.46718 8.02780 4.97381 -0.004906 0.000000 -0.012572 2.71455 14.13014 3.67958 -0.001774 0.003759 0.004030 2.71455 1.92546 3.67958 -0.001774 -0.003759 0.004030 0.17549 0.00000 13.52898 0.005174 0.000000 0.007420 6.47451 0.00000 1.95362 -0.003595 0.000000 -0.002325 5.64088 8.02780 11.92164 0.004014 0.000000 -0.012343 6.38900 0.00000 14.95626 -0.007843 0.000000 0.003446 0.40415 0.00000 0.95748 -0.009447 0.000000 -0.006389 8.96266 8.02780 10.36671 0.008816 0.000000 -0.006826 1.54669 6.22872 14.06889 0.004678 -0.002168 -0.005377 1.54669 9.82688 14.06889 0.004678 0.002168 -0.005377 5.60601 5.91709 1.29064 0.006054 0.000252 0.006701 5.60601 10.13851 1.29064 0.006054 -0.000252 0.006701 4.39839 14.25340 11.42481 0.006896 -0.007311 0.000579 4.39839 1.80220 11.42481 0.006896 0.007311 0.000579 ----------------------------------------------------------------------------------- total drift: -0.017318 0.000000 -0.096350 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1341759294 eV energy without entropy= -1367.1007365873 energy(sigma->0) = -1367.11745626 d Force = 0.2049327E-02[ 0.130E-02, 0.280E-02] d Energy = 0.2064570E-02-0.152E-04 d Force =-0.6153114E+01[-0.614E+01,-0.617E+01] d Ewald =-0.6153120E+01 0.628E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1303681E-01 (-0.5800758E+00) number of electron 1119.9999994 magnetization augmentation part 69.9661405 magnetization free energy = -0.134539765172E+04 energy without entropy= -0.134536441316E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1247481E-01 (-0.1344898E-01) number of electron 1119.9999994 magnetization augmentation part 69.9532096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8769 0.8769 free energy = -0.134541012652E+04 energy without entropy= -0.134537435019E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1442621E-02 (-0.5146284E-03) number of electron 1119.9999994 magnetization augmentation part 70.0148751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5914 0.9211 0.2617 free energy = -0.134541156915E+04 energy without entropy= -0.134538988515E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1486079E-02 (-0.1563389E-03) number of electron 1119.9999994 magnetization augmentation part 69.9327559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7522 1.1506 0.9582 0.1478 free energy = -0.134541008307E+04 energy without entropy= -0.134537041201E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.3554208E-03 (-0.1373123E-02) number of electron 1119.9999994 magnetization augmentation part 69.9677198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8847 2.0255 0.9932 0.3765 0.1434 free energy = -0.134540972764E+04 energy without entropy= -0.134537714245E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.4647580E-03 (-0.5039396E-03) number of electron 1119.9999994 magnetization augmentation part 69.9717744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9256 2.2245 0.9433 0.9433 0.3726 0.1445 free energy = -0.134540926289E+04 energy without entropy= -0.134537740833E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3468792E-04 (-0.2776928E-04) number of electron 1119.9999994 magnetization augmentation part 69.9641314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 2.4363 1.0890 1.0890 0.8061 0.1445 0.3717 free energy = -0.134540922820E+04 energy without entropy= -0.134537568236E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.6276678E-05 (-0.4679702E-05) number of electron 1119.9999994 magnetization augmentation part 69.9641314 magnetization free energy = -0.134540923448E+04 energy without entropy= -0.134537570475E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1370 2 -39.9774 3 -39.8745 4 -39.8745 5 -44.3190 6 -44.3190 7 -42.9936 8 -42.9936 9 -42.8925 10 -42.9198 11 -41.4766 12 -41.4766 13 -39.9492 14 -39.9492 15 -42.8114 16 -42.8114 17 -94.8957 18 -94.8957 19 -94.9121 20 -94.9121 21 -99.5672 22 -99.5672 23 -99.0711 24 -99.0711 25 -96.5285 26 -96.5285 27 -98.3722 28 -98.3722 29 -96.1779 30 -96.1779 31 -98.2229 32 -98.2229 33 -74.7376 34 -74.7376 35 -74.7002 36 -74.7002 37 -74.6720 38 -74.6720 39 -74.7792 40 -74.7792 41 -74.8598 42 -74.8598 43 -74.6183 44 -74.6183 45 -74.0596 46 -74.0596 47 -74.0591 48 -74.0591 49 -76.1846 50 -75.8359 51 -75.8359 52 -76.0937 53 -76.0937 54 -78.6596 55 -78.6596 56 -79.0397 57 -79.0397 58 -78.9879 59 -78.9879 60 -79.1957 61 -79.1957 62 -78.6633 63 -78.6633 64 -78.7001 65 -78.7001 66 -79.4035 67 -79.4035 68 -78.5351 69 -78.5351 70 -79.3547 71 -80.3457 72 -80.3457 73 -79.3105 74 -79.3105 75 -79.3609 76 -79.3609 77 -80.0216 78 -80.0216 79 -79.2678 80 -75.7201 81 -75.7201 82 -77.8597 83 -77.8597 84 -75.9909 85 -75.9909 86 -77.9395 87 -77.9395 88 -75.9583 89 -75.9583 90 -77.9588 91 -77.9588 92 -76.1721 93 -76.1721 94 -78.1023 95 -78.1023 96 -75.7299 97 -75.7299 98 -78.0554 99 -78.0554 100 -75.8546 101 -75.8546 102 -77.9228 103 -77.9228 104 -76.3236 105 -76.3236 106 -77.7310 107 -77.7310 108 -75.6636 109 -75.6636 110 -77.4262 111 -77.4262 112 -76.6866 113 -78.5092 114 -78.9905 115 -78.2030 116 -76.2327 117 -76.4765 118 -77.5578 119 -77.5578 120 -80.2132 121 -80.2132 122 -77.7263 123 -77.7263 124 -76.3283 125 -76.3283 126 -78.1915 127 -78.1915 128 -76.5418 129 -76.5418 130 -78.8408 131 -78.8408 132 -77.1687 133 -77.1687 134 -80.6221 135 -80.6221 136 -77.8267 137 -77.8267 138 -79.6512 139 -77.7926 140 -77.2241 141 -40.0091 142 -40.1739 143 -39.3346 144 -39.3346 145 -39.2619 146 -39.2619 147 -39.7765 148 -39.7765 149 -39.0674 150 -39.0674 151 -43.2882 152 -43.1442 153 -43.2836 154 -43.2836 155 -43.5486 156 -43.5486 157 -43.0948 158 -43.0948 159 -42.9033 160 -42.9033 161 -42.9985 162 -42.9985 163 -43.1288 164 -43.1288 165 -43.5829 166 -43.5829 167 -42.8108 168 -42.8108 169 -43.0641 170 -43.1668 171 -40.5320 172 -41.6200 173 -40.5878 174 -42.5158 175 -42.5819 176 -40.7299 177 -39.8466 178 -40.2792 179 -42.8802 180 -42.5418 181 -40.1784 182 -40.3714 183 -40.8905 184 -40.8905 185 -43.1893 186 -43.1893 187 -40.6351 188 -40.6351 189 -40.9427 190 -40.9427 191 -43.3496 192 -43.3496 193 -41.4922 194 -41.4922 195 -40.0305 196 -40.0305 197 -41.2015 198 -41.2015 199 -39.9028 200 -39.9028 201 -41.8438 202 -41.8438 203 -40.0895 204 -40.0895 205 -42.3258 206 -42.3258 207 -40.3521 208 -40.3521 209 -42.0836 210 -42.0836 211 -40.7872 212 -40.7872 213 -43.8503 214 -43.8503 215 -41.2540 216 -41.2540 217 -39.9703 218 -39.9703 219 -44.0979 220 -44.0979 221 -41.4886 222 -41.4886 223 -42.9348 224 -40.9797 225 -40.9707 226 -43.5032 227 -41.4265 228 -40.9309 229 -41.1347 230 -40.0012 231 -39.8459 232 -39.8459 233 -40.1023 234 -38.1312 235 -37.5357 236 -37.0526 237 -40.5341 238 -37.9852 239 -37.0443 240 -37.0443 241 -40.6079 242 -40.6079 243 -37.6407 244 -37.6407 245 -98.6256 246 -98.2871 247 -98.1389 248 -98.1389 249 -96.0703 250 -98.1170 251 -96.4609 252 -95.6758 253 -97.4440 254 -96.4186 255 -95.5336 256 -95.5336 257 -98.1839 258 -98.1839 259 -95.9116 260 -95.9116 E-fermi : -0.6531 XC(G=0): -5.2790 alpha+bet : -4.4302 Fermi energy: -0.6531478953 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8333 2.00000 2 -33.3219 2.00000 3 -33.3218 2.00000 4 -33.2446 2.00000 5 -32.8170 2.00000 6 -32.7268 2.00000 7 -32.5851 2.00000 8 -32.5847 2.00000 9 -30.8489 2.00000 10 -30.7163 2.00000 11 -30.3675 2.00000 12 -30.3674 2.00000 13 -30.2610 2.00000 14 -29.7911 2.00000 15 -29.7788 2.00000 16 -29.7786 2.00000 17 -28.0136 2.00000 18 -28.0062 2.00000 19 -27.4157 2.00000 20 -27.4103 2.00000 21 -26.7559 2.00000 22 -26.7503 2.00000 23 -26.6391 2.00000 24 -26.6335 2.00000 25 -25.1800 2.00000 26 -25.1790 2.00000 27 -24.9098 2.00000 28 -24.9032 2.00000 29 -24.8646 2.00000 30 -24.8610 2.00000 31 -24.7590 2.00000 32 -24.7570 2.00000 33 -24.5793 2.00000 34 -24.5764 2.00000 35 -24.5324 2.00000 36 -24.5266 2.00000 37 -24.3286 2.00000 38 -24.1342 2.00000 39 -24.1061 2.00000 40 -24.0987 2.00000 41 -24.0486 2.00000 42 -24.0444 2.00000 43 -23.9220 2.00000 44 -23.8284 2.00000 45 -23.8204 2.00000 46 -23.8043 2.00000 47 -23.7925 2.00000 48 -23.7496 2.00000 49 -23.6810 2.00000 50 -23.6444 2.00000 51 -23.5071 2.00000 52 -23.4864 2.00000 53 -23.3270 2.00000 54 -23.2998 2.00000 55 -23.2940 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0.042796 -0.007211 0.014388 7.74499 9.78241 3.93435 0.010148 0.006169 -0.014456 7.74499 6.27319 3.93435 0.010148 -0.006169 -0.014456 2.56157 13.63235 6.35744 -0.031778 0.008468 0.040435 2.56157 2.42325 6.35744 -0.031778 -0.008468 0.040435 1.21969 14.32918 6.80961 0.019877 -0.017812 0.009899 1.21969 1.72642 6.80961 0.019877 0.017812 0.009899 8.02406 10.46384 7.32172 0.005453 -0.000978 -0.009213 8.02406 5.59176 7.32172 0.005453 0.000978 -0.009213 6.84226 9.68223 6.63298 -0.005576 -0.020528 -0.017947 6.84226 6.37337 6.63298 -0.005576 0.020528 -0.017947 0.72242 10.06540 3.90228 -0.009758 -0.003079 -0.013634 0.72242 5.99020 3.90228 -0.009758 0.003079 -0.013634 1.26715 11.20122 4.83901 0.006047 0.034149 0.014233 1.26715 4.85438 4.83901 0.006047 -0.034149 0.014233 2.44963 8.02780 1.63767 0.013610 0.000000 -0.039031 3.73900 8.02780 0.71475 0.050222 0.000000 0.000950 0.24712 0.00000 16.03693 -0.024406 0.000000 0.069375 5.50719 8.02780 9.81776 -0.002880 0.000000 0.003364 9.11257 0.00000 17.43051 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1.41713 0.006422 -0.009248 0.012070 8.90684 9.96267 11.57889 -0.001792 0.005180 -0.001674 8.90684 6.09293 11.57889 -0.001792 -0.005180 -0.001674 1.26739 5.95709 16.31616 0.008698 -0.009114 -0.003342 1.26739 10.09851 16.31616 0.008698 0.009114 -0.003342 4.73110 13.85600 9.45162 -0.004192 -0.005173 -0.003529 4.73110 2.19960 9.45162 -0.004192 0.005173 -0.003529 9.55140 6.41005 17.01875 -0.005541 0.017328 0.001395 9.55140 9.64555 17.01875 -0.005541 -0.017328 0.001395 6.09523 14.25947 8.84315 0.049803 0.030475 0.000452 6.09523 1.79613 8.84315 0.049803 -0.030475 0.000452 6.97082 2.32033 17.39103 -0.030545 -0.001758 0.039065 6.97082 13.73527 17.39103 -0.030545 0.001758 0.039065 9.44762 9.94960 9.16423 -0.006985 -0.007318 0.027728 9.44762 6.10600 9.16423 -0.006985 0.007318 0.027728 5.84775 1.60398 16.55386 0.022366 -0.025885 -0.025953 5.84775 14.45162 16.55386 0.022366 0.025885 -0.025953 1.31054 9.77055 8.67064 -0.014619 0.018452 0.007539 1.31054 6.28505 8.67064 -0.014619 -0.018452 0.007539 9.29018 2.04739 13.89803 0.005063 0.006064 0.013232 9.29018 14.00821 13.89803 0.005063 -0.006064 0.013232 7.11279 2.21346 1.69961 0.005646 0.058606 0.024425 7.11279 13.84214 1.69961 0.005646 -0.058606 0.024425 6.19567 10.05004 11.97682 0.004249 -0.041208 0.010606 6.19567 6.00556 11.97682 0.004249 0.041208 0.010606 0.09355 3.21903 14.87403 -0.001794 -0.021375 -0.008664 0.09355 12.83657 14.87403 -0.001794 0.021375 -0.008664 6.71552 3.75301 1.39896 0.004136 -0.011436 -0.002026 6.71552 12.30259 1.39896 0.004136 0.011436 -0.002026 5.98975 11.27692 11.04538 0.008255 -0.000152 0.024402 5.98975 4.77868 11.04538 0.008255 0.000152 0.024402 5.71119 0.00000 3.81025 0.004035 0.000000 -0.029470 1.20245 0.00000 11.86774 -0.013780 0.000000 0.018580 4.66558 8.02780 13.78084 0.000831 0.000000 0.009214 4.38354 0.00000 4.66347 -0.003526 0.000000 0.001870 2.64558 0.00000 11.11983 -0.006055 0.000000 -0.012808 3.31540 8.02780 14.61716 0.000196 0.000000 -0.007317 8.01823 8.02780 1.52466 -0.002943 0.000000 0.005732 4.49420 8.02780 4.03625 0.001450 0.000000 0.017082 5.53663 13.15455 4.35600 -0.003529 0.001381 0.004191 5.53663 2.90105 4.35600 -0.003529 -0.001381 0.004191 9.58847 0.00000 4.06889 0.003004 0.000000 -0.005291 7.07274 0.00000 11.85676 0.003558 0.000000 0.004990 8.43866 8.02780 14.24990 -0.003645 0.000000 0.003757 3.37568 0.00000 14.13291 -0.004140 0.000000 0.005073 3.40452 0.00000 1.26609 0.004194 0.000000 -0.000527 2.39486 8.02780 11.68396 -0.005577 0.000000 -0.010881 4.42695 4.98981 14.24043 -0.003374 0.001843 -0.000603 4.42695 11.06579 14.24043 -0.003374 -0.001843 -0.000603 2.75475 5.04191 2.01294 -0.004290 -0.001200 -0.002441 2.75475 11.01369 2.01294 -0.004290 0.001200 -0.002441 1.63244 12.85639 12.03000 -0.000856 -0.001634 -0.004110 1.63244 3.19921 12.03000 -0.000856 0.001634 -0.004110 1.23400 8.02780 3.36495 -0.001184 0.000000 0.005219 7.46756 8.02780 4.97358 -0.001255 0.000000 -0.017958 2.71299 14.12940 3.67927 0.002679 0.004095 0.008087 2.71299 1.92620 3.67927 0.002679 -0.004095 0.008087 0.17569 0.00000 13.53058 0.002008 0.000000 0.008177 6.47447 0.00000 1.95495 -0.003423 0.000000 0.001577 5.64395 8.02780 11.91942 0.000090 0.000000 -0.009023 6.38988 0.00000 14.95839 -0.008335 0.000000 -0.001580 0.40357 0.00000 0.95894 -0.007303 0.000000 -0.006826 8.96338 8.02780 10.36704 0.011666 0.000000 -0.012180 1.54701 6.22868 14.06766 0.003610 -0.002092 -0.004445 1.54701 9.82692 14.06766 0.003610 0.002092 -0.004445 5.60662 5.91732 1.29179 0.006763 0.002807 0.004846 5.60662 10.13828 1.29179 0.006763 -0.002807 0.004846 4.39920 14.25213 11.42360 0.008148 -0.004600 -0.000285 4.39920 1.80347 11.42360 0.008148 0.004600 -0.000285 ----------------------------------------------------------------------------------- total drift: -0.024961 0.000000 -0.066414 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1338260039 eV energy without entropy= -1367.1002962797 energy(sigma->0) = -1367.11706114 d Force =-0.3745088E-03[-0.336E-02, 0.261E-02] d Energy =-0.3499256E-03-0.246E-04 d Force =-0.1220483E+02[-0.121E+02,-0.123E+02] d Ewald =-0.1220487E+02 0.387E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2043096E-02 (-0.1835571E+00) number of electron 1119.9999995 magnetization augmentation part 69.9621259 magnetization free energy = -0.134540718510E+04 energy without entropy= -0.134537346672E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3961005E-02 (-0.4226394E-02) number of electron 1119.9999995 magnetization augmentation part 69.9752576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8184 0.8184 free energy = -0.134541114611E+04 energy without entropy= -0.134538008384E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1649042E-02 (-0.1335076E-03) number of electron 1119.9999995 magnetization augmentation part 69.9067098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5341 0.9180 0.1503 free energy = -0.134541279515E+04 energy without entropy= -0.134536950763E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.1915325E-02 (-0.1171363E-03) number of electron 1119.9999995 magnetization augmentation part 69.9727704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8142 1.3493 0.9667 0.1266 free energy = -0.134541087983E+04 energy without entropy= -0.134537954600E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2933075E-04 (-0.2606517E-03) number of electron 1119.9999995 magnetization augmentation part 69.9648685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8850 2.0055 0.9950 0.1264 0.4129 free energy = -0.134541090916E+04 energy without entropy= -0.134537758796E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1115579E-03 (-0.1326583E-03) number of electron 1119.9999995 magnetization augmentation part 69.9635469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 2.2113 0.9443 0.9443 0.1264 0.4011 free energy = -0.134541079760E+04 energy without entropy= -0.134537736145E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2162909E-05 (-0.7735679E-05) number of electron 1119.9999995 magnetization augmentation part 69.9635469 magnetization free energy = -0.134541079976E+04 energy without entropy= -0.134537732918E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1341 2 -39.9793 3 -39.8763 4 -39.8763 5 -44.3246 6 -44.3246 7 -42.9947 8 -42.9947 9 -42.8937 10 -42.9166 11 -41.4781 12 -41.4781 13 -39.9454 14 -39.9454 15 -42.8094 16 -42.8094 17 -94.8970 18 -94.8970 19 -94.9140 20 -94.9140 21 -99.5678 22 -99.5678 23 -99.0707 24 -99.0707 25 -96.5236 26 -96.5236 27 -98.3739 28 -98.3739 29 -96.1756 30 -96.1756 31 -98.2227 32 -98.2227 33 -74.7417 34 -74.7417 35 -74.7035 36 -74.7035 37 -74.6635 38 -74.6635 39 -74.7776 40 -74.7776 41 -74.8595 42 -74.8595 43 -74.6193 44 -74.6193 45 -74.0648 46 -74.0648 47 -74.0585 48 -74.0585 49 -76.1875 50 -75.8372 51 -75.8372 52 -76.0888 53 -76.0888 54 -78.6574 55 -78.6574 56 -79.0452 57 -79.0452 58 -78.9849 59 -78.9849 60 -79.1923 61 -79.1923 62 -78.6645 63 -78.6645 64 -78.6997 65 -78.6997 66 -79.4056 67 -79.4056 68 -78.5367 69 -78.5367 70 -79.3533 71 -80.3473 72 -80.3473 73 -79.3103 74 -79.3103 75 -79.3580 76 -79.3580 77 -80.0195 78 -80.0195 79 -79.2684 80 -75.7192 81 -75.7192 82 -77.8547 83 -77.8547 84 -75.9829 85 -75.9829 86 -77.9349 87 -77.9349 88 -75.9569 89 -75.9569 90 -77.9613 91 -77.9613 92 -76.1680 93 -76.1680 94 -78.1064 95 -78.1064 96 -75.7301 97 -75.7301 98 -78.0559 99 -78.0559 100 -75.8515 101 -75.8515 102 -77.9217 103 -77.9217 104 -76.3195 105 -76.3195 106 -77.7336 107 -77.7336 108 -75.6611 109 -75.6611 110 -77.4294 111 -77.4294 112 -76.6860 113 -78.5073 114 -78.9905 115 -78.2033 116 -76.2304 117 -76.4752 118 -77.5558 119 -77.5558 120 -80.2180 121 -80.2180 122 -77.7253 123 -77.7253 124 -76.3244 125 -76.3244 126 -78.1865 127 -78.1865 128 -76.5466 129 -76.5466 130 -78.8398 131 -78.8398 132 -77.1721 133 -77.1721 134 -80.6277 135 -80.6277 136 -77.8217 137 -77.8217 138 -79.6487 139 -77.7908 140 -77.2224 141 -40.0209 142 -40.1701 143 -39.3392 144 -39.3392 145 -39.2654 146 -39.2654 147 -39.7710 148 -39.7710 149 -39.0623 150 -39.0623 151 -43.2873 152 -43.1418 153 -43.2906 154 -43.2906 155 -43.5469 156 -43.5469 157 -43.1011 158 -43.1011 159 -42.9058 160 -42.9058 161 -42.9946 162 -42.9946 163 -43.1256 164 -43.1256 165 -43.5804 166 -43.5804 167 -42.8078 168 -42.8078 169 -43.0708 170 -43.1600 171 -40.5381 172 -41.6174 173 -40.5787 174 -42.5156 175 -42.5806 176 -40.7304 177 -39.8489 178 -40.2802 179 -42.8842 180 -42.5384 181 -40.1790 182 -40.3684 183 -40.8876 184 -40.8876 185 -43.1930 186 -43.1930 187 -40.6306 188 -40.6306 189 -40.9386 190 -40.9386 191 -43.3547 192 -43.3547 193 -41.4919 194 -41.4919 195 -40.0266 196 -40.0266 197 -41.1965 198 -41.1965 199 -39.8990 200 -39.8990 201 -41.8330 202 -41.8330 203 -40.0992 204 -40.0992 205 -42.3210 206 -42.3210 207 -40.3532 208 -40.3532 209 -42.0835 210 -42.0835 211 -40.7902 212 -40.7902 213 -43.8627 214 -43.8627 215 -41.2476 216 -41.2476 217 -39.9743 218 -39.9743 219 -44.1052 220 -44.1052 221 -41.4858 222 -41.4858 223 -42.9337 224 -40.9759 225 -40.9712 226 -43.5048 227 -41.4236 228 -40.9295 229 -41.1329 230 -40.0022 231 -39.8470 232 -39.8470 233 -40.1027 234 -38.1301 235 -37.5360 236 -37.0519 237 -40.5349 238 -37.9860 239 -37.0428 240 -37.0428 241 -40.6089 242 -40.6089 243 -37.6401 244 -37.6401 245 -98.6250 246 -98.2896 247 -98.1394 248 -98.1394 249 -96.0720 250 -98.1146 251 -96.4615 252 -95.6748 253 -97.4460 254 -96.4189 255 -95.5339 256 -95.5339 257 -98.1833 258 -98.1833 259 -95.9086 260 -95.9086 E-fermi : -0.6541 XC(G=0): -5.2795 alpha+bet : -4.4302 Fermi energy: -0.6540827890 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8316 2.00000 2 -33.3229 2.00000 3 -33.3228 2.00000 4 -33.2454 2.00000 5 -32.8174 2.00000 6 -32.7278 2.00000 7 -32.5862 2.00000 8 -32.5858 2.00000 9 -30.8479 2.00000 10 -30.7170 2.00000 11 -30.3668 2.00000 12 -30.3667 2.00000 13 -30.2612 2.00000 14 -29.7903 2.00000 15 -29.7773 2.00000 16 -29.7772 2.00000 17 -28.0120 2.00000 18 -28.0047 2.00000 19 -27.4185 2.00000 20 -27.4130 2.00000 21 -26.7549 2.00000 22 -26.7492 2.00000 23 -26.6357 2.00000 24 -26.6300 2.00000 25 -25.1887 2.00000 26 -25.1876 2.00000 27 -24.9069 2.00000 28 -24.9003 2.00000 29 -24.8666 2.00000 30 -24.8630 2.00000 31 -24.7638 2.00000 32 -24.7618 2.00000 33 -24.5769 2.00000 34 -24.5739 2.00000 35 -24.5333 2.00000 36 -24.5276 2.00000 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0.005276 0.004290 0.023326 8.21426 13.45053 19.25727 0.005276 -0.004290 0.023326 0.02784 1.88323 18.92777 0.051549 -0.029020 0.029108 0.02784 14.17237 18.92777 0.051549 0.029020 0.029108 1.54485 8.02780 6.01901 -0.004134 0.000000 0.002705 0.83995 8.02780 7.41764 -0.001692 0.000000 -0.013552 6.91126 10.39087 2.68421 0.034473 0.001375 0.007302 6.91126 5.66473 2.68421 0.034473 -0.001375 0.007302 7.74404 9.78165 3.93542 0.009467 0.007820 -0.018851 7.74404 6.27395 3.93542 0.009467 -0.007820 -0.018851 2.56208 13.63248 6.35825 -0.015719 0.001594 0.020432 2.56208 2.42312 6.35825 -0.015719 -0.001594 0.020432 1.22033 14.32822 6.80975 0.010083 -0.010394 0.007567 1.22033 1.72738 6.80975 0.010083 0.010394 0.007567 8.02486 10.46561 7.32325 0.001234 -0.003917 -0.010019 8.02486 5.58999 7.32325 0.001234 0.003917 -0.010019 6.84505 9.68241 6.63243 -0.003437 -0.016125 -0.013006 6.84505 6.37319 6.63243 -0.003437 0.016125 -0.013006 0.72325 10.06419 3.90198 -0.005943 -0.005879 -0.007087 0.72325 5.99141 3.90198 -0.005943 0.005879 -0.007087 1.26690 11.20155 4.83989 0.002466 0.021766 0.005157 1.26690 4.85405 4.83989 0.002466 -0.021766 0.005157 2.44991 8.02780 1.63702 0.006195 0.000000 -0.019402 3.73951 8.02780 0.71461 0.022541 0.000000 0.000018 0.24946 0.00000 16.03574 -0.021265 0.000000 0.034866 5.50784 8.02780 9.81884 -0.003918 0.000000 -0.002173 9.11424 0.00000 17.42755 -0.038055 0.000000 0.001638 6.41212 8.02780 8.55219 -0.002786 0.000000 0.001582 6.22383 0.00000 6.28124 -0.001549 0.000000 0.013718 1.08340 0.00000 9.62273 -0.010301 0.000000 -0.014005 4.96218 8.02780 16.31572 0.003238 0.000000 0.006446 9.06086 8.02780 19.85715 -0.004114 0.000000 -0.011460 5.74282 0.00000 7.75716 0.028169 0.000000 -0.012351 1.59342 0.00000 8.13033 0.014928 0.000000 -0.001106 4.44020 8.02780 17.79790 0.024951 0.000000 -0.014909 0.33041 8.02780 18.55668 -0.003213 0.000000 0.003845 5.63152 2.49120 12.89314 0.000134 -0.000636 0.003114 5.63152 13.56440 12.89314 0.000134 0.000636 0.003114 1.32355 2.59974 2.52646 0.001752 -0.004706 0.000493 1.32355 13.45586 2.52646 0.001752 0.004706 0.000493 0.26630 10.38118 12.78505 0.013449 0.000229 0.004370 0.26630 5.67442 12.78505 0.013449 -0.000229 0.004370 6.40957 1.96803 14.17370 -0.000918 -0.008629 0.007141 6.40957 14.08757 14.17370 -0.000918 0.008629 0.007141 0.31715 2.14106 1.41784 0.003514 0.006764 0.006982 0.31715 13.91454 1.41784 0.003514 -0.006764 0.006982 8.90691 9.96194 11.57967 -0.001078 0.004218 -0.002316 8.90691 6.09366 11.57967 -0.001078 -0.004218 -0.002316 1.26737 5.95769 16.31614 0.001886 -0.008460 0.000339 1.26737 10.09791 16.31614 0.001886 0.008460 0.000339 4.73058 13.85604 9.45230 0.003387 -0.001514 -0.005458 4.73058 2.19956 9.45230 0.003387 0.001514 -0.005458 9.55042 6.40891 17.01965 -0.005099 0.019491 -0.003903 9.55042 9.64669 17.01965 -0.005099 -0.019491 -0.003903 6.09601 14.25961 8.84311 0.021695 0.019362 -0.000258 6.09601 1.79599 8.84311 0.021695 -0.019362 -0.000258 6.96817 2.32157 17.38287 -0.023126 -0.001571 0.037391 6.96817 13.73403 17.38287 -0.023126 0.001571 0.037391 9.44790 9.94877 9.16472 -0.004285 -0.004516 0.017972 9.44790 6.10683 9.16472 -0.004285 0.004516 0.017972 5.84022 1.60481 16.55184 0.026598 -0.021929 -0.020116 5.84022 14.45079 16.55184 0.026598 0.021929 -0.020116 1.31071 9.77073 8.67201 -0.008279 0.012770 0.003255 1.31071 6.28487 8.67201 -0.008279 -0.012770 0.003255 9.29027 2.04784 13.89794 0.002883 0.004402 0.008372 9.29027 14.00776 13.89794 0.002883 -0.004402 0.008372 7.11362 2.21459 1.69952 0.001836 0.030400 0.016732 7.11362 13.84101 1.69952 0.001836 -0.030400 0.016732 6.19583 10.04942 11.97613 0.003400 -0.026352 0.006631 6.19583 6.00618 11.97613 0.003400 0.026352 0.006631 0.09370 3.21829 14.87362 0.000467 -0.011988 -0.002108 0.09370 12.83731 14.87362 0.000467 0.011988 -0.002108 6.71695 3.75318 1.39801 -0.003713 -0.002883 -0.008744 6.71695 12.30242 1.39801 -0.003713 0.002883 -0.008744 5.98993 11.27670 11.04399 0.003930 -0.002328 0.015727 5.98993 4.77890 11.04399 0.003930 0.002328 0.015727 5.71191 0.00000 3.80912 0.005315 0.000000 -0.036875 1.20237 0.00000 11.86710 -0.006091 0.000000 0.009069 4.66446 8.02780 13.78162 0.004262 0.000000 0.004831 4.38470 0.00000 4.66284 -0.014129 0.000000 -0.000740 2.64554 0.00000 11.11756 -0.009017 0.000000 -0.007019 3.31493 8.02780 14.61834 -0.000415 0.000000 -0.005877 8.01637 8.02780 1.52530 -0.002245 0.000000 0.004662 4.49275 8.02780 4.03697 0.002950 0.000000 0.015274 5.53702 13.15351 4.35545 -0.003899 0.003574 0.005713 5.53702 2.90209 4.35545 -0.003899 -0.003574 0.005713 9.58955 0.00000 4.06843 0.001290 0.000000 -0.002906 7.07355 0.00000 11.85682 -0.000027 0.000000 0.004030 8.43842 8.02780 14.24866 -0.006157 0.000000 0.008398 3.37544 0.00000 14.13274 -0.004606 0.000000 0.005098 3.40363 0.00000 1.26472 0.006429 0.000000 -0.000427 2.39396 8.02780 11.68436 -0.006355 0.000000 -0.010131 4.42716 4.99012 14.24106 -0.002831 0.002032 -0.001659 4.42716 11.06548 14.24106 -0.002831 -0.002032 -0.001659 2.75530 5.04095 2.01297 -0.004509 -0.001367 -0.001581 2.75530 11.01465 2.01297 -0.004509 0.001367 -0.001581 1.63186 12.85678 12.03066 0.002398 -0.001693 -0.006471 1.63186 3.19882 12.03066 0.002398 0.001693 -0.006471 1.23324 8.02780 3.36483 -0.001277 0.000000 0.003664 7.46735 8.02780 4.97371 -0.002913 0.000000 -0.014920 2.71387 14.12982 3.67944 -0.000207 0.003107 0.006407 2.71387 1.92578 3.67944 -0.000207 -0.003107 0.006407 0.17558 0.00000 13.52968 0.004194 0.000000 0.008867 6.47449 0.00000 1.95420 -0.003972 0.000000 -0.001315 5.64222 8.02780 11.92067 0.002595 0.000000 -0.009362 6.38939 0.00000 14.95719 -0.008121 0.000000 0.000973 0.40390 0.00000 0.95812 -0.008133 0.000000 -0.007378 8.96298 8.02780 10.36685 0.009974 0.000000 -0.009389 1.54683 6.22870 14.06835 0.004528 -0.002192 -0.004575 1.54683 9.82690 14.06835 0.004528 0.002192 -0.004575 5.60627 5.91719 1.29114 0.006251 0.001421 0.005565 5.60627 10.13841 1.29114 0.006251 -0.001421 0.005565 4.39874 14.25285 11.42428 0.006957 -0.005888 -0.000239 4.39874 1.80275 11.42428 0.006957 0.005888 -0.000239 ----------------------------------------------------------------------------------- total drift: -0.014045 0.000000 -0.071650 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1347697581 eV energy without entropy= -1367.1012991766 energy(sigma->0) = -1367.11803447 d Force = 0.9395371E-03[-0.964E-05, 0.189E-02] d Energy = 0.9437542E-03-0.422E-05 d Force = 0.6852352E+01[ 0.687E+01, 0.683E+01] d Ewald = 0.6852362E+01-0.100E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4200762E-03 (-0.3150630E-01) number of electron 1119.9999995 magnetization augmentation part 69.9647192 magnetization free energy = -0.134541121767E+04 energy without entropy= -0.134537796586E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.7052468E-03 (-0.7329651E-03) number of electron 1119.9999995 magnetization augmentation part 69.9563674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7195 0.7195 free energy = -0.134541192292E+04 energy without entropy= -0.134537694673E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.5588225E-03 (-0.8117361E-04) number of electron 1119.9999995 magnetization augmentation part 69.9918770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5532 0.9531 0.1533 free energy = -0.134541248174E+04 energy without entropy= -0.134538534528E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.6543202E-03 (-0.2198866E-04) number of electron 1119.9999995 magnetization augmentation part 69.9627636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8209 1.3458 0.9673 0.1495 free energy = -0.134541182742E+04 energy without entropy= -0.134537814514E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2928515E-04 (-0.4896205E-04) number of electron 1119.9999995 magnetization augmentation part 69.9647814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8690 1.9598 0.9937 0.1494 0.3731 free energy = -0.134541185671E+04 energy without entropy= -0.134537860459E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2338212E-04 (-0.2233036E-04) number of electron 1119.9999995 magnetization augmentation part 69.9634415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9103 2.1115 0.9506 0.9506 0.1493 0.3892 free energy = -0.134541183333E+04 energy without entropy= -0.134537835345E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.6407790E-06 (-0.1178601E-05) number of electron 1119.9999995 magnetization augmentation part 69.9634415 magnetization free energy = -0.134541183397E+04 energy without entropy= -0.134537837124E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1321 2 -39.9790 3 -39.8769 4 -39.8769 5 -44.3248 6 -44.3248 7 -42.9936 8 -42.9936 9 -42.8940 10 -42.9167 11 -41.4768 12 -41.4768 13 -39.9450 14 -39.9450 15 -42.8074 16 -42.8074 17 -94.8956 18 -94.8956 19 -94.9148 20 -94.9148 21 -99.5673 22 -99.5673 23 -99.0702 24 -99.0702 25 -96.5238 26 -96.5238 27 -98.3735 28 -98.3735 29 -96.1762 30 -96.1762 31 -98.2217 32 -98.2217 33 -74.7443 34 -74.7443 35 -74.7040 36 -74.7040 37 -74.6613 38 -74.6613 39 -74.7736 40 -74.7736 41 -74.8609 42 -74.8609 43 -74.6216 44 -74.6216 45 -74.0660 46 -74.0660 47 -74.0573 48 -74.0573 49 -76.1873 50 -75.8369 51 -75.8369 52 -76.0884 53 -76.0884 54 -78.6564 55 -78.6564 56 -79.0466 57 -79.0466 58 -78.9826 59 -78.9826 60 -79.1905 61 -79.1905 62 -78.6644 63 -78.6644 64 -78.6969 65 -78.6969 66 -79.4065 67 -79.4065 68 -78.5383 69 -78.5383 70 -79.3529 71 -80.3484 72 -80.3484 73 -79.3104 74 -79.3104 75 -79.3574 76 -79.3574 77 -80.0206 78 -80.0206 79 -79.2690 80 -75.7194 81 -75.7194 82 -77.8539 83 -77.8539 84 -75.9807 85 -75.9807 86 -77.9297 87 -77.9297 88 -75.9575 89 -75.9575 90 -77.9611 91 -77.9611 92 -76.1697 93 -76.1697 94 -78.1099 95 -78.1099 96 -75.7306 97 -75.7306 98 -78.0539 99 -78.0539 100 -75.8525 101 -75.8525 102 -77.9203 103 -77.9203 104 -76.3196 105 -76.3196 106 -77.7334 107 -77.7334 108 -75.6614 109 -75.6614 110 -77.4296 111 -77.4296 112 -76.6863 113 -78.5066 114 -78.9901 115 -78.2042 116 -76.2309 117 -76.4732 118 -77.5558 119 -77.5558 120 -80.2174 121 -80.2174 122 -77.7244 123 -77.7244 124 -76.3249 125 -76.3249 126 -78.1872 127 -78.1872 128 -76.5450 129 -76.5450 130 -78.8385 131 -78.8385 132 -77.1706 133 -77.1706 134 -80.6272 135 -80.6272 136 -77.8216 137 -77.8216 138 -79.6482 139 -77.7910 140 -77.2229 141 -40.0269 142 -40.1661 143 -39.3372 144 -39.3372 145 -39.2654 146 -39.2654 147 -39.7713 148 -39.7713 149 -39.0530 150 -39.0530 151 -43.2870 152 -43.1422 153 -43.2947 154 -43.2947 155 -43.5529 156 -43.5529 157 -43.1019 158 -43.1019 159 -42.9067 160 -42.9067 161 -42.9943 162 -42.9943 163 -43.1233 164 -43.1233 165 -43.5828 166 -43.5828 167 -42.8081 168 -42.8081 169 -43.0726 170 -43.1593 171 -40.5407 172 -41.6165 173 -40.5767 174 -42.5157 175 -42.5808 176 -40.7318 177 -39.8487 178 -40.2787 179 -42.8864 180 -42.5364 181 -40.1819 182 -40.3681 183 -40.8883 184 -40.8883 185 -43.1910 186 -43.1910 187 -40.6295 188 -40.6295 189 -40.9387 190 -40.9387 191 -43.3551 192 -43.3551 193 -41.4915 194 -41.4915 195 -40.0258 196 -40.0258 197 -41.2008 198 -41.2008 199 -39.8999 200 -39.8999 201 -41.8330 202 -41.8330 203 -40.0989 204 -40.0989 205 -42.3182 206 -42.3182 207 -40.3501 208 -40.3501 209 -42.0830 210 -42.0830 211 -40.7879 212 -40.7879 213 -43.8636 214 -43.8636 215 -41.2444 216 -41.2444 217 -39.9717 218 -39.9717 219 -44.1020 220 -44.1020 221 -41.4907 222 -41.4907 223 -42.9271 224 -40.9757 225 -40.9707 226 -43.5021 227 -41.4263 228 -40.9299 229 -41.1340 230 -40.0024 231 -39.8465 232 -39.8465 233 -40.1025 234 -38.1312 235 -37.5356 236 -37.0520 237 -40.5352 238 -37.9856 239 -37.0429 240 -37.0429 241 -40.6094 242 -40.6094 243 -37.6402 244 -37.6402 245 -98.6251 246 -98.2877 247 -98.1399 248 -98.1399 249 -96.0715 250 -98.1163 251 -96.4616 252 -95.6761 253 -97.4457 254 -96.4179 255 -95.5338 256 -95.5338 257 -98.1836 258 -98.1836 259 -95.9084 260 -95.9084 E-fermi : -0.6543 XC(G=0): -5.2783 alpha+bet : -4.4302 Fermi energy: -0.6543110185 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8326 2.00000 2 -33.3234 2.00000 3 -33.3233 2.00000 4 -33.2457 2.00000 5 -32.8172 2.00000 6 -32.7280 2.00000 7 -32.5856 2.00000 8 -32.5853 2.00000 9 -30.8490 2.00000 10 -30.7166 2.00000 11 -30.3669 2.00000 12 -30.3668 2.00000 13 -30.2608 2.00000 14 -29.7904 2.00000 15 -29.7774 2.00000 16 -29.7773 2.00000 17 -28.0118 2.00000 18 -28.0045 2.00000 19 -27.4178 2.00000 20 -27.4124 2.00000 21 -26.7536 2.00000 22 -26.7479 2.00000 23 -26.6346 2.00000 24 -26.6290 2.00000 25 -25.1879 2.00000 26 -25.1869 2.00000 27 -24.9073 2.00000 28 -24.9007 2.00000 29 -24.8700 2.00000 30 -24.8664 2.00000 31 -24.7632 2.00000 32 -24.7613 2.00000 33 -24.5786 2.00000 34 -24.5757 2.00000 35 -24.5343 2.00000 36 -24.5286 2.00000 37 -24.3247 2.00000 38 -24.1347 2.00000 39 -24.1073 2.00000 40 -24.0978 2.00000 41 -24.0450 2.00000 42 -24.0406 2.00000 43 -23.9228 2.00000 44 -23.8304 2.00000 45 -23.8162 2.00000 46 -23.8001 2.00000 47 -23.7974 2.00000 48 -23.7526 2.00000 49 -23.6789 2.00000 50 -23.6450 2.00000 51 -23.5043 2.00000 52 -23.4836 2.00000 53 -23.3281 2.00000 54 -23.2956 2.00000 55 -23.2897 2.00000 56 -23.2802 2.00000 57 -23.2783 2.00000 58 -23.2723 2.00000 59 -23.2121 2.00000 60 -23.2086 2.00000 61 -23.1441 2.00000 62 -23.0971 2.00000 63 -23.0930 2.00000 64 -22.9861 2.00000 65 -22.9300 2.00000 66 -22.9138 2.00000 67 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13.63244 6.35806 -0.015088 0.001533 0.018106 2.56176 2.42316 6.35806 -0.015088 -0.001533 0.018106 1.22014 14.32854 6.80975 0.006414 -0.008381 0.004659 1.22014 1.72706 6.80975 0.006414 0.008381 0.004659 8.02454 10.46485 7.32254 0.000902 -0.002842 -0.008732 8.02454 5.59075 7.32254 0.000902 0.002842 -0.008732 6.84387 9.68222 6.63256 -0.002715 -0.012603 -0.009402 6.84387 6.37338 6.63256 -0.002715 0.012603 -0.009402 0.72286 10.06464 3.90205 -0.006908 -0.008536 -0.008580 0.72286 5.99096 3.90205 -0.006908 0.008536 -0.008580 1.26703 11.20157 4.83956 0.004042 0.024471 0.008762 1.26703 4.85403 4.83956 0.004042 -0.024471 0.008762 2.44984 8.02780 1.63715 0.004955 0.000000 -0.013853 3.73946 8.02780 0.71467 0.016881 0.000000 0.000313 0.24834 0.00000 16.03649 -0.023911 0.000000 0.029954 5.50754 8.02780 9.81838 -0.003429 0.000000 -0.003773 9.11327 0.00000 17.42878 -0.031749 0.000000 -0.004257 6.41223 8.02780 8.55212 -0.000440 0.000000 0.000722 6.22372 0.00000 6.28157 -0.003643 0.000000 0.013258 1.08316 0.00000 9.62308 -0.007830 0.000000 -0.013914 4.96181 8.02780 16.31568 0.002624 0.000000 0.009658 9.06066 8.02780 19.85719 -0.004584 0.000000 -0.010040 5.74287 0.00000 7.75756 0.019581 0.000000 -0.008944 1.59365 0.00000 8.13072 0.006540 0.000000 0.004508 4.43995 8.02780 17.79798 0.014931 0.000000 -0.009049 0.33025 8.02780 18.55686 0.000347 0.000000 0.002986 5.63150 2.49122 12.89317 -0.002298 -0.001110 0.000861 5.63150 13.56438 12.89317 -0.002298 0.001110 0.000861 1.32381 2.60003 2.52616 -0.003165 -0.003967 -0.002565 1.32381 13.45557 2.52616 -0.003165 0.003967 -0.002565 0.26640 10.38137 12.78452 0.010590 0.001801 0.003166 0.26640 5.67423 12.78452 0.010590 -0.001801 0.003166 6.40936 1.96814 14.17382 -0.001156 -0.007271 0.006705 6.40936 14.08746 14.17382 -0.001156 0.007271 0.006705 0.31718 2.14110 1.41760 0.002968 0.004166 0.006116 0.31718 13.91450 1.41760 0.002968 -0.004166 0.006116 8.90687 9.96227 11.57933 -0.002242 0.003426 -0.003224 8.90687 6.09333 11.57933 -0.002242 -0.003426 -0.003224 1.26739 5.95738 16.31615 0.001644 -0.008065 0.004493 1.26739 10.09822 16.31615 0.001644 0.008065 0.004493 4.73082 13.85601 9.45198 -0.005460 -0.002597 0.005378 4.73082 2.19959 9.45198 -0.005460 0.002597 0.005378 9.55079 6.40952 17.01925 -0.006905 0.018563 -0.001534 9.55079 9.64608 17.01925 -0.006905 -0.018563 -0.001534 6.09585 14.25969 8.84313 0.017905 0.016055 -0.003506 6.09585 1.79591 8.84313 0.017905 -0.016055 -0.003506 6.96910 2.32105 17.38652 -0.008576 0.000939 0.038413 6.96910 13.73455 17.38652 -0.008576 -0.000939 0.038413 9.44775 9.94908 9.16464 0.000883 -0.002321 0.013441 9.44775 6.10652 9.16464 0.000883 0.002321 0.013441 5.84353 1.60431 16.55253 0.027740 -0.015377 -0.011582 5.84353 14.45129 16.55253 0.027740 0.015377 -0.011582 1.31058 9.77075 8.67146 -0.006649 0.013012 0.005243 1.31058 6.28485 8.67146 -0.006649 -0.013012 0.005243 9.29025 2.04769 13.89804 0.002951 0.008614 0.009550 9.29025 14.00791 13.89804 0.002951 -0.008614 0.009550 7.11329 2.21434 1.69968 0.001091 0.026428 0.015283 7.11329 13.84126 1.69968 0.001091 -0.026428 0.015283 6.19579 10.04949 11.97646 0.005406 -0.016186 0.006142 6.19579 6.00611 11.97646 0.005406 0.016186 0.006142 0.09364 3.21851 14.87377 -0.002068 -0.014228 -0.006092 0.09364 12.83709 14.87377 -0.002068 0.014228 -0.006092 6.71634 3.75309 1.39834 0.002726 -0.009868 -0.002282 6.71634 12.30251 1.39834 0.002726 0.009868 -0.002282 5.98988 11.27678 11.04468 -0.001565 0.003889 -0.001611 5.98988 4.77882 11.04468 -0.001565 -0.003889 -0.001611 5.71165 0.00000 3.80932 -0.001473 0.000000 -0.014100 1.20236 0.00000 11.86743 -0.006337 0.000000 0.009360 4.66496 8.02780 13.78133 0.002543 0.000000 0.006887 4.38412 0.00000 4.66310 -0.007124 0.000000 0.001811 2.64549 0.00000 11.11845 0.000715 0.000000 -0.007819 3.31512 8.02780 14.61781 -0.000424 0.000000 -0.006328 8.01712 8.02780 1.52507 -0.002533 0.000000 0.004754 4.49337 8.02780 4.03678 0.002856 0.000000 0.015903 5.53683 13.15397 4.35572 -0.003341 0.002365 0.005804 5.53683 2.90163 4.35572 -0.003341 -0.002365 0.005804 9.58911 0.00000 4.06860 0.001852 0.000000 -0.003582 7.07321 0.00000 11.85682 0.001103 0.000000 0.005013 8.43848 8.02780 14.24923 -0.004600 0.000000 0.006171 3.37551 0.00000 14.13285 -0.004432 0.000000 0.004749 3.40405 0.00000 1.26528 0.005141 0.000000 -0.000058 2.39429 8.02780 11.68412 -0.006166 0.000000 -0.010690 4.42705 4.99000 14.24079 -0.002823 0.001806 -0.001264 4.42705 11.06560 14.24079 -0.002823 -0.001806 -0.001264 2.75504 5.04134 2.01294 -0.004102 -0.001083 -0.001770 2.75504 11.01426 2.01294 -0.004102 0.001083 -0.001770 1.63212 12.85661 12.03034 0.001464 -0.001600 -0.004913 1.63212 3.19899 12.03034 0.001464 0.001600 -0.004913 1.23355 8.02780 3.36490 -0.001598 0.000000 0.004526 7.46742 8.02780 4.97355 -0.002225 0.000000 -0.015058 2.71351 14.12967 3.67942 0.000024 0.002854 0.006613 2.71351 1.92593 3.67942 0.000024 -0.002854 0.006613 0.17566 0.00000 13.53012 0.003411 0.000000 0.007651 6.47445 0.00000 1.95450 -0.004552 0.000000 0.000488 5.64296 8.02780 11.92008 0.001389 0.000000 -0.009608 6.38953 0.00000 14.95769 -0.008421 0.000000 0.000135 0.40370 0.00000 0.95841 -0.006838 0.000000 -0.008171 8.96322 8.02780 10.36686 0.010373 0.000000 -0.010835 1.54694 6.22868 14.06803 0.003748 -0.002176 -0.004765 1.54694 9.82692 14.06803 0.003748 0.002176 -0.004765 5.60646 5.91726 1.29145 0.005222 0.001572 0.003559 5.60646 10.13834 1.29145 0.005222 -0.001572 0.003559 4.39898 14.25251 11.42400 0.007110 -0.004848 0.000905 4.39898 1.80309 11.42400 0.007110 0.004848 0.000905 ----------------------------------------------------------------------------------- total drift: -0.020785 0.000000 -0.087191 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1360405589 eV energy without entropy= -1367.1025778350 energy(sigma->0) = -1367.11930920 d Force = 0.1268646E-02[ 0.106E-02, 0.147E-02] d Energy = 0.1270801E-02-0.215E-05 d Force =-0.3324389E+01[-0.332E+01,-0.333E+01] d Ewald =-0.3324392E+01 0.231E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001271 1 .order -0.001269 -0.001474 -0.001063 (g-gl).g = 0.102E-01 g.g = 0.983E-02 gl.gl = 0.717E-02 g(Force) = 0.983E-02 g(Stress)= 0.000E+00 ortho = 0.188E-04 gamma = 1.42045 trial = 0.14946 opt step = 0.53686 (harmonic = 0.53686) maximal distance =0.01309067 next E = -1367.137417 (d E = -0.00265) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3518605E-02 (-0.2116262E+00) number of electron 1119.9999996 magnetization augmentation part 69.9670180 magnetization free energy = -0.134540831472E+04 energy without entropy= -0.134537533858E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4809331E-02 (-0.4965242E-02) number of electron 1119.9999996 magnetization augmentation part 69.9459866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7368 0.7368 free energy = -0.134541312405E+04 energy without entropy= -0.134537590975E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.3478596E-02 (-0.5535265E-03) number of electron 1119.9999996 magnetization augmentation part 70.0275282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5663 0.9589 0.1737 free energy = -0.134541660265E+04 energy without entropy= -0.134539877508E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4014528E-02 (-0.1208396E-03) number of electron 1119.9999996 magnetization augmentation part 69.9652533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7973 1.2616 0.9551 0.1751 free energy = -0.134541258812E+04 energy without entropy= -0.134537923083E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1709535E-03 (-0.3887938E-03) number of electron 1119.9999996 magnetization augmentation part 69.9640653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8673 1.9540 0.9874 0.1767 0.3511 free energy = -0.134541275907E+04 energy without entropy= -0.134537914697E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1680640E-03 (-0.1298496E-03) number of electron 1119.9999996 magnetization augmentation part 69.9615449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9270 2.1723 0.9474 0.9474 0.1761 0.3919 free energy = -0.134541259101E+04 energy without entropy= -0.134537858380E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.6206334E-05 (-0.1512358E-04) number of electron 1119.9999996 magnetization augmentation part 69.9646990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9633 2.2794 1.1122 1.1122 0.7038 0.1761 0.3961 free energy = -0.134541258480E+04 energy without entropy= -0.134537919032E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.2620960E-05 (-0.1730989E-05) number of electron 1119.9999996 magnetization augmentation part 69.9646990 magnetization free energy = -0.134541258743E+04 energy without entropy= -0.134537920122E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1269 2 -39.9774 3 -39.8780 4 -39.8780 5 -44.3247 6 -44.3247 7 -42.9906 8 -42.9906 9 -42.8949 10 -42.9171 11 -41.4730 12 -41.4730 13 -39.9443 14 -39.9443 15 -42.8021 16 -42.8021 17 -94.8938 18 -94.8938 19 -94.9177 20 -94.9177 21 -99.5659 22 -99.5659 23 -99.0685 24 -99.0685 25 -96.5242 26 -96.5242 27 -98.3723 28 -98.3723 29 -96.1768 30 -96.1768 31 -98.2194 32 -98.2194 33 -74.7511 34 -74.7511 35 -74.7063 36 -74.7063 37 -74.6564 38 -74.6564 39 -74.7647 40 -74.7647 41 -74.8655 42 -74.8655 43 -74.6276 44 -74.6276 45 -74.0704 46 -74.0704 47 -74.0539 48 -74.0539 49 -76.1865 50 -75.8360 51 -75.8360 52 -76.0878 53 -76.0878 54 -78.6534 55 -78.6534 56 -79.0501 57 -79.0501 58 -78.9767 59 -78.9767 60 -79.1857 61 -79.1857 62 -78.6639 63 -78.6639 64 -78.6897 65 -78.6897 66 -79.4084 67 -79.4084 68 -78.5422 69 -78.5422 70 -79.3515 71 -80.3515 72 -80.3515 73 -79.3106 74 -79.3106 75 -79.3557 76 -79.3557 77 -80.0237 78 -80.0237 79 -79.2713 80 -75.7192 81 -75.7192 82 -77.8518 83 -77.8518 84 -75.9752 85 -75.9752 86 -77.9159 87 -77.9159 88 -75.9590 89 -75.9590 90 -77.9605 91 -77.9605 92 -76.1748 93 -76.1748 94 -78.1192 95 -78.1192 96 -75.7311 97 -75.7311 98 -78.0484 99 -78.0484 100 -75.8548 101 -75.8548 102 -77.9169 103 -77.9169 104 -76.3196 105 -76.3196 106 -77.7329 107 -77.7329 108 -75.6618 109 -75.6618 110 -77.4302 111 -77.4302 112 -76.6862 113 -78.5054 114 -78.9896 115 -78.2064 116 -76.2316 117 -76.4678 118 -77.5558 119 -77.5558 120 -80.2157 121 -80.2157 122 -77.7220 123 -77.7220 124 -76.3266 125 -76.3266 126 -78.1898 127 -78.1898 128 -76.5401 129 -76.5401 130 -78.8347 131 -78.8347 132 -77.1660 133 -77.1660 134 -80.6254 135 -80.6254 136 -77.8219 137 -77.8219 138 -79.6472 139 -77.7912 140 -77.2243 141 -40.0385 142 -40.1556 143 -39.3322 144 -39.3322 145 -39.2650 146 -39.2650 147 -39.7725 148 -39.7725 149 -39.0295 150 -39.0295 151 -43.2876 152 -43.1423 153 -43.3050 154 -43.3050 155 -43.5674 156 -43.5674 157 -43.1040 158 -43.1040 159 -42.9096 160 -42.9096 161 -42.9931 162 -42.9931 163 -43.1178 164 -43.1178 165 -43.5884 166 -43.5884 167 -42.8087 168 -42.8087 169 -43.0782 170 -43.1581 171 -40.5447 172 -41.6142 173 -40.5728 174 -42.5164 175 -42.5814 176 -40.7362 177 -39.8483 178 -40.2749 179 -42.8932 180 -42.5316 181 -40.1910 182 -40.3667 183 -40.8906 184 -40.8906 185 -43.1850 186 -43.1850 187 -40.6255 188 -40.6255 189 -40.9389 190 -40.9389 191 -43.3557 192 -43.3557 193 -41.4896 194 -41.4896 195 -40.0241 196 -40.0241 197 -41.2125 198 -41.2125 199 -39.9029 200 -39.9029 201 -41.8337 202 -41.8337 203 -40.0987 204 -40.0987 205 -42.3102 206 -42.3102 207 -40.3388 208 -40.3388 209 -42.0809 210 -42.0809 211 -40.7811 212 -40.7811 213 -43.8660 214 -43.8660 215 -41.2365 216 -41.2365 217 -39.9643 218 -39.9643 219 -44.0932 220 -44.0932 221 -41.5034 222 -41.5034 223 -42.9092 224 -40.9751 225 -40.9706 226 -43.4963 227 -41.4336 228 -40.9312 229 -41.1377 230 -40.0029 231 -39.8447 232 -39.8447 233 -40.1018 234 -38.1344 235 -37.5348 236 -37.0522 237 -40.5364 238 -37.9835 239 -37.0439 240 -37.0439 241 -40.6110 242 -40.6110 243 -37.6396 244 -37.6396 245 -98.6259 246 -98.2831 247 -98.1411 248 -98.1411 249 -96.0695 250 -98.1207 251 -96.4622 252 -95.6787 253 -97.4446 254 -96.4148 255 -95.5332 256 -95.5332 257 -98.1845 258 -98.1845 259 -95.9081 260 -95.9081 E-fermi : -0.6551 XC(G=0): -5.2764 alpha+bet : -4.4302 Fermi energy: -0.6551190283 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8363 2.00000 2 -33.3250 2.00000 3 -33.3249 2.00000 4 -33.2469 2.00000 5 -32.8165 2.00000 6 -32.7285 2.00000 7 -32.5840 2.00000 8 -32.5836 2.00000 9 -30.8521 2.00000 10 -30.7145 2.00000 11 -30.3663 2.00000 12 -30.3662 2.00000 13 -30.2602 2.00000 14 -29.7906 2.00000 15 -29.7783 2.00000 16 -29.7782 2.00000 17 -28.0110 2.00000 18 -28.0037 2.00000 19 -27.4159 2.00000 20 -27.4105 2.00000 21 -26.7504 2.00000 22 -26.7446 2.00000 23 -26.6319 2.00000 24 -26.6263 2.00000 25 -25.1857 2.00000 26 -25.1846 2.00000 27 -24.9084 2.00000 28 -24.9017 2.00000 29 -24.8785 2.00000 30 -24.8749 2.00000 31 -24.7613 2.00000 32 -24.7594 2.00000 33 -24.5830 2.00000 34 -24.5800 2.00000 35 -24.5362 2.00000 36 -24.5304 2.00000 37 -24.3163 2.00000 38 -24.1341 2.00000 39 -24.1072 2.00000 40 -24.0960 2.00000 41 -24.0428 2.00000 42 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-0.008291 0.008863 0.03191 1.88454 18.92644 -0.008720 0.003452 -0.017283 0.03191 14.17106 18.92644 -0.008720 -0.003452 -0.017283 1.54433 8.02780 6.01661 -0.012057 0.000000 -0.007195 0.84010 8.02780 7.41647 -0.004214 0.000000 -0.021449 6.91390 10.39004 2.68185 -0.004970 -0.002141 -0.005644 6.91390 5.66556 2.68185 -0.004970 0.002141 -0.005644 7.74570 9.78299 3.93334 0.002005 -0.030209 0.020016 7.74570 6.27261 3.93334 0.002005 0.030209 0.020016 2.56092 13.63233 6.35757 -0.013585 0.001087 0.011225 2.56092 2.42327 6.35757 -0.013585 -0.001087 0.011225 1.21964 14.32937 6.80973 -0.002984 -0.003179 -0.003201 1.21964 1.72623 6.80973 -0.002984 0.003179 -0.003201 8.02370 10.46287 7.32072 0.000189 -0.000034 -0.005408 8.02370 5.59273 7.32072 0.000189 0.000034 -0.005408 6.84082 9.68172 6.63290 -0.000896 -0.003232 0.000113 6.84082 6.37388 6.63290 -0.000896 0.003232 0.000113 0.72186 10.06584 3.90225 -0.009391 -0.014765 -0.012809 0.72186 5.98976 3.90225 -0.009391 0.014765 -0.012809 1.26734 11.20162 4.83871 0.007872 0.031291 0.017696 1.26734 4.85398 4.83871 0.007872 -0.031291 0.017696 2.44966 8.02780 1.63748 0.001697 0.000000 0.000340 3.73934 8.02780 0.71482 0.002102 0.000000 0.000925 0.24543 0.00000 16.03842 -0.031494 0.000000 0.015663 5.50677 8.02780 9.81718 -0.002451 0.000000 -0.007928 9.11077 0.00000 17.43199 -0.016076 0.000000 -0.019749 6.41253 8.02780 8.55193 0.005029 0.000000 -0.001915 6.22343 0.00000 6.28243 -0.009157 0.000000 0.011713 1.08253 0.00000 9.62399 -0.001676 0.000000 -0.013598 4.96086 8.02780 16.31560 0.000498 0.000000 0.016852 9.06012 8.02780 19.85728 -0.005985 0.000000 -0.006233 5.74300 0.00000 7.75862 -0.002646 0.000000 -0.000618 1.59426 0.00000 8.13173 -0.014785 0.000000 0.018814 4.43928 8.02780 17.79817 -0.012102 0.000000 0.006029 0.32983 8.02780 18.55732 0.009975 0.000000 0.000646 5.63145 2.49127 12.89324 -0.008474 -0.002318 -0.004981 5.63145 13.56433 12.89324 -0.008474 0.002318 -0.004981 1.32448 2.60076 2.52538 -0.016085 -0.002095 -0.010797 1.32448 13.45484 2.52538 -0.016085 0.002095 -0.010797 0.26664 10.38188 12.78315 0.003075 0.006145 -0.000559 0.26664 5.67372 12.78315 0.003075 -0.006145 -0.000559 6.40883 1.96843 14.17414 -0.001765 -0.003924 0.005680 6.40883 14.08717 14.17414 -0.001765 0.003924 0.005680 0.31727 2.14121 1.41697 0.001523 -0.002387 0.003697 0.31727 13.91439 1.41697 0.001523 0.002387 0.003697 8.90679 9.96313 11.57846 -0.005180 0.001501 -0.005732 8.90679 6.09247 11.57846 -0.005180 -0.001501 -0.005732 1.26745 5.95658 16.31618 0.000839 -0.007043 0.015126 1.26745 10.09902 16.31618 0.000839 0.007043 0.015126 4.73144 13.85594 9.45114 -0.028479 -0.005592 0.033374 4.73144 2.19966 9.45114 -0.028479 0.005592 0.033374 9.55174 6.41110 17.01822 -0.011362 0.015961 0.004515 9.55174 9.64450 17.01822 -0.011362 -0.015961 0.004515 6.09542 14.25990 8.84316 0.007957 0.007318 -0.012054 6.09542 1.79570 8.84316 0.007957 -0.007318 -0.012054 6.97151 2.31969 17.39596 0.028619 0.007008 0.041325 6.97151 13.73591 17.39596 0.028619 -0.007008 0.041325 9.44737 9.94989 9.16445 0.014174 0.003410 0.001596 9.44737 6.10571 9.16445 0.014174 -0.003410 0.001596 5.85209 1.60301 16.55432 0.030504 0.001315 0.010152 5.85209 14.45259 16.55432 0.030504 -0.001315 0.010152 1.31025 9.77079 8.67006 -0.002516 0.013424 0.010305 1.31025 6.28481 8.67006 -0.002516 -0.013424 0.010305 9.29021 2.04728 13.89829 0.003065 0.019390 0.012254 9.29021 14.00832 13.89829 0.003065 -0.019390 0.012254 7.11243 2.21371 1.70008 -0.000773 0.016533 0.011473 7.11243 13.84189 1.70008 -0.000773 -0.016533 0.011473 6.19568 10.04966 11.97733 0.010670 0.010790 0.004755 6.19568 6.00594 11.97733 0.010670 -0.010790 0.004755 0.09349 3.21908 14.87418 -0.008691 -0.019878 -0.016841 0.09349 12.83652 14.87418 -0.008691 0.019878 -0.016841 6.71473 3.75285 1.39920 0.019054 -0.028059 0.014154 6.71473 12.30275 1.39920 0.019054 0.028059 0.014154 5.98977 11.27697 11.04646 -0.015770 0.020120 -0.046884 5.98977 4.77863 11.04646 -0.015770 -0.020120 -0.046884 5.71097 0.00000 3.80985 -0.018442 0.000000 0.043131 1.20233 0.00000 11.86829 -0.007075 0.000000 0.010106 4.66623 8.02780 13.78059 -0.001678 0.000000 0.011716 4.38261 0.00000 4.66376 0.011548 0.000000 0.008426 2.64537 0.00000 11.12075 0.025784 0.000000 -0.009261 3.31562 8.02780 14.61644 -0.001195 0.000000 -0.008000 8.01907 8.02780 1.52447 -0.003611 0.000000 0.006493 4.49498 8.02780 4.03629 0.000853 0.000000 0.016286 5.53634 13.15515 4.35641 -0.003037 0.002298 0.006863 5.53634 2.90045 4.35641 -0.003037 -0.002298 0.006863 9.58797 0.00000 4.06904 0.002442 0.000000 -0.002510 7.07235 0.00000 11.85684 0.002331 0.000000 0.008699 8.43861 8.02780 14.25072 -0.002053 0.000000 0.000653 3.37568 0.00000 14.13313 -0.003803 0.000000 0.003225 3.40512 0.00000 1.26674 0.002439 0.000000 -0.001454 2.39513 8.02780 11.68350 -0.005668 0.000000 -0.010969 4.42677 4.98971 14.24008 -0.002459 0.000554 -0.000351 4.42677 11.06589 14.24008 -0.002459 -0.000554 -0.000351 2.75437 5.04235 2.01288 -0.003584 -0.000406 -0.002524 2.75437 11.01325 2.01288 -0.003584 0.000406 -0.002524 1.63278 12.85616 12.02951 -0.001712 -0.001565 -0.003588 1.63278 3.19944 12.02951 -0.001712 0.001565 -0.003588 1.23433 8.02780 3.36510 -0.001146 0.000000 0.005700 7.46759 8.02780 4.97313 0.000544 0.000000 -0.017271 2.71256 14.12928 3.67935 0.001229 0.002887 0.005374 2.71256 1.92632 3.67935 0.001229 -0.002887 0.005374 0.17585 0.00000 13.53125 0.000837 0.000000 0.006995 6.47436 0.00000 1.95527 -0.006416 0.000000 0.007340 5.64486 8.02780 11.91857 0.000971 0.000000 -0.006398 6.38992 0.00000 14.95899 -0.008059 0.000000 -0.000336 0.40321 0.00000 0.95915 -0.005079 0.000000 -0.007184 8.96384 8.02780 10.36689 0.013009 0.000000 -0.013044 1.54722 6.22861 14.06720 0.002181 -0.002448 -0.006106 1.54722 9.82699 14.06720 0.002181 0.002448 -0.006106 5.60695 5.91742 1.29225 0.002508 0.002426 -0.000761 5.60695 10.13818 1.29225 0.002508 -0.002426 -0.000761 4.39960 14.25163 11.42326 0.007804 -0.002180 0.004015 4.39960 1.80397 11.42326 0.007804 0.002180 0.004015 ----------------------------------------------------------------------------------- total drift: -0.022543 0.000000 -0.077618 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1374083482 eV energy without entropy= -1367.1040221388 energy(sigma->0) = -1367.12071524 d Force = 0.1376810E-02[-0.302E-05, 0.276E-02] d Energy = 0.1367789E-02 0.902E-05 d Force =-0.8581217E+01[-0.856E+01,-0.861E+01] d Ewald =-0.8581228E+01 0.113E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3573285E-03 (-0.3955734E-01) number of electron 1119.9999997 magnetization augmentation part 69.9645407 magnetization free energy = -0.134541294213E+04 energy without entropy= -0.134537940608E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8714489E-03 (-0.9406130E-03) number of electron 1119.9999997 magnetization augmentation part 69.9693324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8514 0.8514 free energy = -0.134541381358E+04 energy without entropy= -0.134538130611E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.3177019E-03 (-0.8888112E-04) number of electron 1119.9999997 magnetization augmentation part 69.9420338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5599 0.9493 0.1705 free energy = -0.134541413128E+04 energy without entropy= -0.134537623411E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.3523904E-03 (-0.3441320E-04) number of electron 1119.9999997 magnetization augmentation part 69.9717389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8380 1.4812 0.9010 0.1316 free energy = -0.134541377889E+04 energy without entropy= -0.134538181835E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.9275929E-05 (-0.5233272E-04) number of electron 1119.9999997 magnetization augmentation part 69.9636501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 2.2474 0.9414 0.1317 0.3814 free energy = -0.134541378817E+04 energy without entropy= -0.134538016415E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.3176829E-04 (-0.4360261E-04) number of electron 1119.9999997 magnetization augmentation part 69.9659833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9241 2.3090 0.9056 0.9056 0.1315 0.3689 free energy = -0.134541375640E+04 energy without entropy= -0.134538056298E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1359265E-05 (-0.2369024E-05) number of electron 1119.9999997 magnetization augmentation part 69.9659833 magnetization free energy = -0.134541375504E+04 energy without entropy= -0.134538039672E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1247 2 -39.9727 3 -39.8776 4 -39.8776 5 -44.3260 6 -44.3260 7 -42.9898 8 -42.9898 9 -42.8946 10 -42.9175 11 -41.4712 12 -41.4712 13 -39.9430 14 -39.9430 15 -42.8022 16 -42.8022 17 -94.8956 18 -94.8956 19 -94.9176 20 -94.9176 21 -99.5665 22 -99.5665 23 -99.0674 24 -99.0674 25 -96.5223 26 -96.5223 27 -98.3729 28 -98.3729 29 -96.1743 30 -96.1743 31 -98.2198 32 -98.2198 33 -74.7516 34 -74.7516 35 -74.7088 36 -74.7088 37 -74.6534 38 -74.6534 39 -74.7663 40 -74.7663 41 -74.8640 42 -74.8640 43 -74.6254 44 -74.6254 45 -74.0709 46 -74.0709 47 -74.0566 48 -74.0566 49 -76.1833 50 -75.8360 51 -75.8360 52 -76.0876 53 -76.0876 54 -78.6522 55 -78.6522 56 -79.0486 57 -79.0486 58 -78.9785 59 -78.9785 60 -79.1861 61 -79.1861 62 -78.6647 63 -78.6647 64 -78.6899 65 -78.6899 66 -79.4098 67 -79.4098 68 -78.5398 69 -78.5398 70 -79.3518 71 -80.3512 72 -80.3512 73 -79.3119 74 -79.3119 75 -79.3556 76 -79.3556 77 -80.0237 78 -80.0237 79 -79.2725 80 -75.7196 81 -75.7196 82 -77.8519 83 -77.8519 84 -75.9745 85 -75.9745 86 -77.9174 87 -77.9174 88 -75.9580 89 -75.9580 90 -77.9605 91 -77.9605 92 -76.1724 93 -76.1724 94 -78.1187 95 -78.1187 96 -75.7266 97 -75.7266 98 -78.0484 99 -78.0484 100 -75.8528 101 -75.8528 102 -77.9172 103 -77.9172 104 -76.3178 105 -76.3178 106 -77.7327 107 -77.7327 108 -75.6596 109 -75.6596 110 -77.4298 111 -77.4298 112 -76.6843 113 -78.5047 114 -78.9907 115 -78.2082 116 -76.2324 117 -76.4653 118 -77.5547 119 -77.5547 120 -80.2174 121 -80.2174 122 -77.7204 123 -77.7204 124 -76.3264 125 -76.3264 126 -78.1899 127 -78.1899 128 -76.5375 129 -76.5375 130 -78.8333 131 -78.8333 132 -77.1654 133 -77.1654 134 -80.6271 135 -80.6271 136 -77.8207 137 -77.8207 138 -79.6495 139 -77.7904 140 -77.2236 141 -40.0360 142 -40.1549 143 -39.3360 144 -39.3360 145 -39.2648 146 -39.2648 147 -39.7718 148 -39.7718 149 -39.0237 150 -39.0237 151 -43.2837 152 -43.1436 153 -43.3082 154 -43.3082 155 -43.5670 156 -43.5670 157 -43.1088 158 -43.1088 159 -42.9112 160 -42.9112 161 -42.9920 162 -42.9920 163 -43.1187 164 -43.1187 165 -43.5910 166 -43.5910 167 -42.8065 168 -42.8065 169 -43.0805 170 -43.1570 171 -40.5443 172 -41.6131 173 -40.5688 174 -42.5159 175 -42.5827 176 -40.7388 177 -39.8533 178 -40.2735 179 -42.8947 180 -42.5328 181 -40.1886 182 -40.3633 183 -40.8888 184 -40.8888 185 -43.1864 186 -43.1864 187 -40.6236 188 -40.6236 189 -40.9381 190 -40.9381 191 -43.3566 192 -43.3566 193 -41.4877 194 -41.4877 195 -40.0253 196 -40.0253 197 -41.2115 198 -41.2115 199 -39.9026 200 -39.9026 201 -41.8332 202 -41.8332 203 -40.0899 204 -40.0899 205 -42.3088 206 -42.3088 207 -40.3405 208 -40.3405 209 -42.0799 210 -42.0799 211 -40.7801 212 -40.7801 213 -43.8700 214 -43.8700 215 -41.2375 216 -41.2375 217 -39.9644 218 -39.9644 219 -44.0994 220 -44.0994 221 -41.4992 222 -41.4992 223 -42.9145 224 -40.9735 225 -40.9715 226 -43.4991 227 -41.4308 228 -40.9297 229 -41.1392 230 -40.0024 231 -39.8445 232 -39.8445 233 -40.1025 234 -38.1346 235 -37.5329 236 -37.0507 237 -40.5377 238 -37.9821 239 -37.0431 240 -37.0431 241 -40.6116 242 -40.6116 243 -37.6390 244 -37.6390 245 -98.6262 246 -98.2827 247 -98.1418 248 -98.1418 249 -96.0676 250 -98.1219 251 -96.4600 252 -95.6783 253 -97.4455 254 -96.4130 255 -95.5320 256 -95.5320 257 -98.1841 258 -98.1841 259 -95.9091 260 -95.9091 E-fermi : -0.6556 XC(G=0): -5.2739 alpha+bet : -4.4302 Fermi energy: -0.6555771745 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8378 2.00000 2 -33.3256 2.00000 3 -33.3255 2.00000 4 -33.2482 2.00000 5 -32.8173 2.00000 6 -32.7281 2.00000 7 -32.5838 2.00000 8 -32.5834 2.00000 9 -30.8523 2.00000 10 -30.7131 2.00000 11 -30.3657 2.00000 12 -30.3657 2.00000 13 -30.2582 2.00000 14 -29.7892 2.00000 15 -29.7776 2.00000 16 -29.7774 2.00000 17 -28.0109 2.00000 18 -28.0036 2.00000 19 -27.4167 2.00000 20 -27.4113 2.00000 21 -26.7493 2.00000 22 -26.7436 2.00000 23 -26.6302 2.00000 24 -26.6246 2.00000 25 -25.1895 2.00000 26 -25.1885 2.00000 27 -24.9088 2.00000 28 -24.9021 2.00000 29 -24.8796 2.00000 30 -24.8760 2.00000 31 -24.7629 2.00000 32 -24.7609 2.00000 33 -24.5831 2.00000 34 -24.5802 2.00000 35 -24.5366 2.00000 36 -24.5308 2.00000 37 -24.3197 2.00000 38 -24.1364 2.00000 39 -24.1095 2.00000 40 -24.0952 2.00000 41 -24.0427 2.00000 42 -24.0382 2.00000 43 -23.9261 2.00000 44 -23.8326 2.00000 45 -23.8124 2.00000 46 -23.8048 2.00000 47 -23.7936 2.00000 48 -23.7558 2.00000 49 -23.6770 2.00000 50 -23.6461 2.00000 51 -23.4980 2.00000 52 -23.4777 2.00000 53 -23.3266 2.00000 54 -23.2958 2.00000 55 -23.2898 2.00000 56 -23.2788 2.00000 57 -23.2764 2.00000 58 -23.2705 2.00000 59 -23.2063 2.00000 60 -23.2019 2.00000 61 -23.1424 2.00000 62 -23.0993 2.00000 63 -23.0959 2.00000 64 -22.9874 2.00000 65 -22.9346 2.00000 66 -22.9183 2.00000 67 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-0.005196 -0.002622 -0.004533 1.26748 5.95616 16.31636 0.003370 -0.006335 0.010812 1.26748 10.09944 16.31636 0.003370 0.006335 0.010812 4.73140 13.85584 9.45114 -0.026877 -0.005608 0.030755 4.73140 2.19976 9.45114 -0.026877 0.005608 0.030755 9.55203 6.41197 17.01781 -0.012845 0.014725 0.005384 9.55203 9.64363 17.01781 -0.012845 -0.014725 0.005384 6.09532 14.26008 8.84305 0.005876 0.005542 -0.012785 6.09532 1.79552 8.84305 0.005876 -0.005542 -0.012785 6.97288 2.31917 17.40054 0.010621 0.002558 0.039397 6.97288 13.73643 17.40054 0.010621 -0.002558 0.039397 9.44736 9.95028 9.16439 0.014709 0.003600 0.001436 9.44736 6.10532 9.16439 0.014709 -0.003600 0.001436 5.85617 1.60246 16.55521 0.026890 -0.008201 -0.004231 5.85617 14.45314 16.55521 0.026890 0.008201 -0.004231 1.31007 9.77096 8.66956 -0.002375 0.013483 0.011073 1.31007 6.28464 8.66956 -0.002375 -0.013483 0.011073 9.29022 2.04732 13.89854 0.002689 0.018673 0.011388 9.29022 14.00828 13.89854 0.002689 -0.018673 0.011388 7.11205 2.21361 1.70039 -0.002794 0.008640 0.008166 7.11205 13.84199 1.70039 -0.002794 -0.008640 0.008166 6.19575 10.04985 11.97776 0.009542 0.002036 0.003790 6.19575 6.00575 11.97776 0.009542 -0.002036 0.003790 0.09332 3.21912 14.87417 -0.007506 -0.017973 -0.013478 0.09332 12.83648 14.87417 -0.007506 0.017973 -0.013478 6.71424 3.75244 1.39973 0.009026 -0.017445 0.002911 6.71424 12.30316 1.39973 0.009026 0.017445 0.002911 5.98955 11.27728 11.04673 -0.010297 0.014744 -0.032560 5.98955 4.77832 11.04673 -0.010297 -0.014744 -0.032560 5.71047 0.00000 3.81054 -0.015595 0.000000 0.034683 1.20224 0.00000 11.86877 -0.007093 0.000000 0.010111 4.66677 8.02780 13.78039 -0.000232 0.000000 0.005915 4.38208 0.00000 4.66414 0.008943 0.000000 0.007930 2.64559 0.00000 11.12166 0.015213 0.000000 -0.012015 3.31582 8.02780 14.61575 0.002468 0.000000 -0.008470 8.01989 8.02780 1.52428 -0.004011 0.000000 0.005990 4.49569 8.02780 4.03626 0.000190 0.000000 0.014353 5.53609 13.15569 4.35679 -0.003547 0.000868 0.005380 5.53609 2.89991 4.35679 -0.003547 -0.000868 0.005380 9.58750 0.00000 4.06920 0.003084 0.000000 -0.003137 7.07199 0.00000 11.85694 0.003733 0.000000 0.009430 8.43865 8.02780 14.25137 -0.000970 0.000000 -0.000195 3.37571 0.00000 14.13328 -0.003880 0.000000 0.003669 3.40562 0.00000 1.26736 0.001142 0.000000 -0.001319 2.39543 8.02780 11.68310 -0.005870 0.000000 -0.010157 4.42662 4.98958 14.23977 -0.001815 0.000327 0.000485 4.42662 11.06602 14.23977 -0.001815 -0.000327 0.000485 2.75404 5.04279 2.01283 -0.002781 -0.000054 -0.002274 2.75404 11.01281 2.01283 -0.002781 0.000054 -0.002274 1.63305 12.85595 12.02911 -0.002875 -0.001417 -0.002509 1.63305 3.19965 12.02911 -0.002875 0.001417 -0.002509 1.23466 8.02780 3.36525 -0.001751 0.000000 0.005698 7.46767 8.02780 4.97276 0.001848 0.000000 -0.017773 2.71216 14.12915 3.67938 0.000886 0.003217 0.004383 2.71216 1.92645 3.67938 0.000886 -0.003217 0.004383 0.17595 0.00000 13.53182 0.000032 0.000000 0.006564 6.47424 0.00000 1.95569 -0.005870 0.000000 0.008427 5.64570 8.02780 11.91784 -0.000371 0.000000 -0.006225 6.38999 0.00000 14.95956 -0.007635 0.000000 -0.002145 0.40293 0.00000 0.95939 -0.004702 0.000000 -0.007113 8.96425 8.02780 10.36675 0.012613 0.000000 -0.013704 1.54736 6.22855 14.06677 0.001410 -0.002753 -0.005755 1.54736 9.82705 14.06677 0.001410 0.002753 -0.005755 5.60719 5.91752 1.29259 0.000550 0.003593 -0.003675 5.60719 10.13808 1.29259 0.000550 -0.003593 -0.003675 4.39995 14.25122 11.42299 0.007130 -0.001263 0.004662 4.39995 1.80438 11.42299 0.007130 0.001263 0.004662 ----------------------------------------------------------------------------------- total drift: -0.034347 0.000000 -0.077107 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1388521338 eV energy without entropy= -1367.1054938080 energy(sigma->0) = -1367.12217297 d Force = 0.1442272E-02[ 0.122E-02, 0.166E-02] d Energy = 0.1443786E-02-0.151E-05 d Force =-0.3034792E+01[-0.303E+01,-0.304E+01] d Ewald =-0.3034792E+01 0.288E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001444 1 .order -0.001442 -0.001661 -0.001223 (g-gl).g = 0.734E-02 g.g = 0.733E-02 gl.gl = 0.983E-02 g(Force) = 0.733E-02 g(Stress)= 0.000E+00 ortho =-0.778E-05 gamma = 0.74609 trial = 0.22694 opt step = 0.86016 (harmonic = 0.86016) maximal distance =0.01736342 next E = -1367.140557 (d E = -0.00315) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5418336E-02 (-0.3079322E+00) number of electron 1119.9999999 magnetization augmentation part 69.9643485 magnetization free energy = -0.134540833806E+04 energy without entropy= -0.134537455078E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6899868E-02 (-0.7386478E-02) number of electron 1119.9999999 magnetization augmentation part 69.9832111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7955 0.7955 free energy = -0.134541523793E+04 energy without entropy= -0.134538552970E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.4059970E-02 (-0.7317051E-03) number of electron 1119.9999999 magnetization augmentation part 69.8799763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5421 0.9414 0.1428 free energy = -0.134541929790E+04 energy without entropy= -0.134537214962E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4550291E-02 (-0.4139841E-03) number of electron 1119.9999999 magnetization augmentation part 69.9831568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8839 1.6130 0.9177 0.1209 free energy = -0.134541474761E+04 energy without entropy= -0.134538525229E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1030400E-03 (-0.3346136E-03) number of electron 1119.9999999 magnetization augmentation part 69.9622110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9147 2.2013 0.9434 0.1209 0.3933 free energy = -0.134541485065E+04 energy without entropy= -0.134538085921E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.2217514E-03 (-0.3525036E-03) number of electron 1119.9999999 magnetization augmentation part 69.9698383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 2.2694 0.8875 0.8875 0.1208 0.3585 free energy = -0.134541462890E+04 energy without entropy= -0.134538211933E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2750098E-04 (-0.2342960E-04) number of electron 1119.9999999 magnetization augmentation part 69.9672374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9762 2.4274 1.0724 1.0724 0.8043 0.1208 0.3598 free energy = -0.134541460140E+04 energy without entropy= -0.134538160126E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1197026E-05 (-0.5674424E-05) number of electron 1119.9999999 magnetization augmentation part 69.9672374 magnetization free energy = -0.134541460260E+04 energy without entropy= -0.134538127258E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1188 2 -39.9593 3 -39.8763 4 -39.8763 5 -44.3295 6 -44.3295 7 -42.9884 8 -42.9884 9 -42.8941 10 -42.9192 11 -41.4665 12 -41.4665 13 -39.9390 14 -39.9390 15 -42.8038 16 -42.8038 17 -94.8988 18 -94.8988 19 -94.9170 20 -94.9170 21 -99.5688 22 -99.5688 23 -99.0651 24 -99.0651 25 -96.5174 26 -96.5174 27 -98.3747 28 -98.3747 29 -96.1674 30 -96.1674 31 -98.2211 32 -98.2211 33 -74.7512 34 -74.7512 35 -74.7150 36 -74.7150 37 -74.6452 38 -74.6452 39 -74.7703 40 -74.7703 41 -74.8599 42 -74.8599 43 -74.6196 44 -74.6196 45 -74.0725 46 -74.0725 47 -74.0618 48 -74.0618 49 -76.1758 50 -75.8361 51 -75.8361 52 -76.0864 53 -76.0864 54 -78.6490 55 -78.6490 56 -79.0444 57 -79.0444 58 -78.9844 59 -78.9844 60 -79.1881 61 -79.1881 62 -78.6672 63 -78.6672 64 -78.6905 65 -78.6905 66 -79.4138 67 -79.4138 68 -78.5338 69 -78.5338 70 -79.3528 71 -80.3499 72 -80.3499 73 -79.3152 74 -79.3152 75 -79.3566 76 -79.3566 77 -80.0239 78 -80.0239 79 -79.2749 80 -75.7166 81 -75.7166 82 -77.8535 83 -77.8535 84 -75.9734 85 -75.9734 86 -77.9221 87 -77.9221 88 -75.9534 89 -75.9534 90 -77.9606 91 -77.9606 92 -76.1685 93 -76.1685 94 -78.1179 95 -78.1179 96 -75.7125 97 -75.7125 98 -78.0497 99 -78.0497 100 -75.8496 101 -75.8496 102 -77.9189 103 -77.9189 104 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11.20301 4.83805 -0.005135 0.020745 -0.000135 1.26819 4.85259 4.83805 -0.005135 -0.020745 -0.000135 2.44944 8.02780 1.63805 -0.003172 0.000000 0.018706 3.73923 8.02780 0.71512 -0.032077 0.000000 0.000886 0.23930 0.00000 16.04226 -0.031339 0.000000 -0.011347 5.50540 8.02780 9.81487 -0.000567 0.000000 -0.008136 9.10596 0.00000 17.43649 0.020602 0.000000 -0.035455 6.41324 8.02780 8.55154 0.004247 0.000000 -0.003385 6.22257 0.00000 6.28433 -0.004546 0.000000 0.017039 1.08143 0.00000 9.62494 0.001716 0.000000 -0.002310 4.95929 8.02780 16.31616 -0.021106 0.000000 -0.052543 9.05899 8.02780 19.85718 -0.007030 0.000000 0.008329 5.74312 0.00000 7.76034 -0.008777 0.000000 0.005245 1.59466 0.00000 8.13419 -0.017561 0.000000 0.016401 4.43768 8.02780 17.79874 0.027635 0.000000 -0.026637 0.32954 8.02780 18.55812 -0.009611 0.000000 0.006557 5.63101 2.49125 12.89314 0.001870 0.002635 0.007024 5.63101 13.56435 12.89314 0.001870 -0.002635 0.007024 1.32493 2.60188 2.52365 -0.016888 -0.002537 -0.007721 1.32493 13.45372 2.52365 -0.016888 0.002537 -0.007721 0.26716 10.38297 12.78084 -0.005145 0.008691 -0.002710 0.26716 5.67263 12.78084 -0.005145 -0.008691 -0.002710 6.40788 1.96874 14.17491 -0.002774 -0.003154 0.007065 6.40788 14.08686 14.17491 -0.002774 0.003154 0.007065 0.31749 2.14130 1.41607 0.001472 0.001050 0.005538 0.31749 13.91430 1.41607 0.001472 -0.001050 0.005538 8.90643 9.96461 11.57677 -0.005239 0.006188 -0.000481 8.90643 6.09099 11.57677 -0.005239 -0.006188 -0.000481 1.26757 5.95497 16.31686 0.010277 -0.004418 -0.001055 1.26757 10.10063 16.31686 0.010277 0.004418 -0.001055 4.73128 13.85558 9.45115 -0.022520 -0.005485 0.023551 4.73128 2.20002 9.45115 -0.022520 0.005485 0.023551 9.55285 6.41439 17.01669 -0.016345 0.010982 0.007957 9.55285 9.64121 17.01669 -0.016345 -0.010982 0.007957 6.09504 14.26056 8.84272 -0.000222 0.000531 -0.014786 6.09504 1.79504 8.84272 -0.000222 -0.000531 -0.014786 6.97669 2.31773 17.41333 -0.040410 -0.009873 0.033564 6.97669 13.73787 17.41333 -0.040410 0.009873 0.033564 9.44732 9.95137 9.16421 0.016085 0.004052 0.000987 9.44732 6.10423 9.16421 0.016085 -0.004052 0.000987 5.86755 1.60092 16.55771 0.018315 -0.033385 -0.043418 5.86755 14.45468 16.55771 0.018315 0.033385 -0.043418 1.30958 9.77143 8.66817 -0.002517 0.013736 0.012556 1.30958 6.28417 8.66817 -0.002517 -0.013736 0.012556 9.29027 2.04741 13.89922 0.001484 0.016737 0.008888 9.29027 14.00819 13.89922 0.001484 -0.016737 0.008888 7.11097 2.21334 1.70124 -0.008647 -0.013645 -0.001204 7.11097 13.84226 1.70124 -0.008647 0.013645 -0.001204 6.19595 10.05039 11.97896 0.006314 -0.022198 0.001048 6.19595 6.00521 11.97896 0.006314 0.022198 0.001048 0.09287 3.21921 14.87415 -0.004511 -0.012692 -0.004336 0.09287 12.83639 14.87415 -0.004511 0.012692 -0.004336 6.71287 3.75130 1.40121 -0.019631 0.012556 -0.028267 6.71287 12.30430 1.40121 -0.019631 -0.012556 -0.028267 5.98892 11.27814 11.04748 0.004818 -0.000256 0.007466 5.98892 4.77746 11.04748 0.004818 0.000256 0.007466 5.70907 0.00000 3.81250 -0.008311 0.000000 0.011369 1.20199 0.00000 11.87013 -0.007276 0.000000 0.009652 4.66828 8.02780 13.77984 0.003440 0.000000 -0.009814 4.38060 0.00000 4.66520 0.002554 0.000000 0.006451 2.64623 0.00000 11.12418 -0.013661 0.000000 -0.019530 3.31638 8.02780 14.61384 0.012327 0.000000 -0.009649 8.02215 8.02780 1.52374 -0.008659 0.000000 0.006837 4.49768 8.02780 4.03616 -0.002523 0.000000 0.010621 5.53540 13.15721 4.35785 -0.004348 -0.002280 0.003529 5.53540 2.89839 4.35785 -0.004348 0.002280 0.003529 9.58618 0.00000 4.06966 0.004367 0.000000 -0.003842 7.07100 0.00000 11.85722 0.006609 0.000000 0.012112 8.43875 8.02780 14.25320 0.001283 0.000000 -0.003540 3.37580 0.00000 14.13372 -0.003442 0.000000 0.003738 3.40701 0.00000 1.26909 -0.001244 0.000000 -0.002523 2.39629 8.02780 11.68201 -0.007441 0.000000 -0.008821 4.42620 4.98924 14.23890 0.000578 0.000069 0.003029 4.42620 11.06636 14.23890 0.000578 -0.000069 0.003029 2.75312 5.04401 2.01268 -0.000283 0.000405 -0.001553 2.75312 11.01159 2.01268 -0.000283 -0.000405 -0.001553 1.63381 12.85535 12.02799 -0.005341 -0.001012 0.000839 1.63381 3.20025 12.02799 -0.005341 0.001012 0.000839 1.23559 8.02780 3.36567 -0.002822 0.000000 0.006965 7.46791 8.02780 4.97173 0.006464 0.000000 -0.021305 2.71105 14.12877 3.67947 0.000676 0.004289 0.004222 2.71105 1.92683 3.67947 0.000676 -0.004289 0.004222 0.17621 0.00000 13.53341 -0.002756 0.000000 0.002730 6.47393 0.00000 1.95686 -0.005416 0.000000 0.010315 5.64805 8.02780 11.91579 -0.005754 0.000000 -0.003196 6.39021 0.00000 14.96113 -0.005452 0.000000 -0.003985 0.40217 0.00000 0.96008 -0.001251 0.000000 -0.006583 8.96541 8.02780 10.36639 0.015716 0.000000 -0.015583 1.54777 6.22839 14.06558 0.000273 -0.003832 -0.007418 1.54777 9.82721 14.06558 0.000273 0.003832 -0.007418 5.60786 5.91780 1.29353 -0.004016 0.006623 -0.009457 5.60786 10.13780 1.29353 -0.004016 -0.006623 -0.009457 4.40095 14.25008 11.42221 0.006252 0.000434 0.005146 4.40095 1.80552 11.42221 0.006252 -0.000434 0.005146 ----------------------------------------------------------------------------------- total drift: -0.049851 0.000000 -0.075096 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1404709461 eV energy without entropy= -1367.1071409343 energy(sigma->0) = -1367.12380594 d Force = 0.1644194E-02[-0.124E-03, 0.341E-02] d Energy = 0.1618812E-02 0.254E-04 d Force =-0.8409988E+01[-0.837E+01,-0.845E+01] d Ewald =-0.8410015E+01 0.271E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4330323E-03 (-0.3360292E-01) number of electron 1119.9999999 magnetization augmentation part 69.9652531 magnetization free energy = -0.134541503443E+04 energy without entropy= -0.134538157315E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7387400E-03 (-0.7818701E-03) number of electron 1119.9999999 magnetization augmentation part 69.9700958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8432 0.8432 free energy = -0.134541577317E+04 energy without entropy= -0.134538326626E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1796707E-03 (-0.2149882E-04) number of electron 1119.9999999 magnetization augmentation part 69.9481266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5476 0.9215 0.1736 free energy = -0.134541595284E+04 energy without entropy= -0.134537911603E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.2050435E-03 (-0.1376163E-04) number of electron 1119.9999999 magnetization augmentation part 69.9707458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8996 1.5806 0.9850 0.1333 free energy = -0.134541574780E+04 energy without entropy= -0.134538344855E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.6548071E-06 (-0.3166849E-04) number of electron 1119.9999999 magnetization augmentation part 69.9671945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8977 2.0244 0.9795 0.4532 0.1338 free energy = -0.134541574845E+04 energy without entropy= -0.134538262278E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1091580E-04 (-0.1864503E-04) number of electron 1119.9999999 magnetization augmentation part 69.9665171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9267 2.2187 0.9375 0.9375 0.1337 0.4061 free energy = -0.134541573754E+04 energy without entropy= -0.134538254034E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1681183E-06 (-0.1656433E-05) number of electron 1119.9999999 magnetization augmentation part 69.9665171 magnetization free energy = -0.134541573737E+04 energy without entropy= -0.134538247814E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1175 2 -39.9585 3 -39.8757 4 -39.8757 5 -44.3281 6 -44.3281 7 -42.9893 8 -42.9893 9 -42.8944 10 -42.9189 11 -41.4669 12 -41.4669 13 -39.9398 14 -39.9398 15 -42.8036 16 -42.8036 17 -94.8985 18 -94.8985 19 -94.9179 20 -94.9179 21 -99.5688 22 -99.5688 23 -99.0642 24 -99.0642 25 -96.5172 26 -96.5172 27 -98.3754 28 -98.3754 29 -96.1675 30 -96.1675 31 -98.2215 32 -98.2215 33 -74.7516 34 -74.7516 35 -74.7126 36 -74.7126 37 -74.6473 38 -74.6473 39 -74.7704 40 -74.7704 41 -74.8615 42 -74.8615 43 -74.6216 44 -74.6216 45 -74.0720 46 -74.0720 47 -74.0610 48 -74.0610 49 -76.1754 50 -75.8352 51 -75.8352 52 -76.0879 53 -76.0879 54 -78.6469 55 -78.6469 56 -79.0459 57 -79.0459 58 -78.9838 59 -78.9838 60 -79.1894 61 -79.1894 62 -78.6658 63 -78.6658 64 -78.6914 65 -78.6914 66 -79.4113 67 -79.4113 68 -78.5328 69 -78.5328 70 -79.3530 71 -80.3462 72 -80.3462 73 -79.3167 74 -79.3167 75 -79.3564 76 -79.3564 77 -80.0222 78 -80.0222 79 -79.2749 80 -75.7166 81 -75.7166 82 -77.8531 83 -77.8531 84 -75.9723 85 -75.9723 86 -77.9242 87 -77.9242 88 -75.9529 89 -75.9529 90 -77.9623 91 -77.9623 92 -76.1682 93 -76.1682 94 -78.1162 95 -78.1162 96 -75.7141 97 -75.7141 98 -78.0503 99 -78.0503 100 -75.8494 101 -75.8494 102 -77.9181 103 -77.9181 104 -76.3112 105 -76.3112 106 -77.7347 107 -77.7347 108 -75.6549 109 -75.6549 110 -77.4297 111 -77.4297 112 -76.6788 113 -78.5036 114 -78.9953 115 -78.2157 116 -76.2334 117 -76.4585 118 -77.5521 119 -77.5521 120 -80.2233 121 -80.2233 122 -77.7179 123 -77.7179 124 -76.3265 125 -76.3265 126 -78.1902 127 -78.1902 128 -76.5282 129 -76.5282 130 -78.8310 131 -78.8310 132 -77.1654 133 -77.1654 134 -80.6314 135 -80.6314 136 -77.8183 137 -77.8183 138 -79.6580 139 -77.7875 140 -77.2217 141 -40.0272 142 -40.1525 143 -39.3453 144 -39.3453 145 -39.2655 146 -39.2655 147 -39.7727 148 -39.7727 149 -39.0112 150 -39.0112 151 -43.2756 152 -43.1463 153 -43.3100 154 -43.3100 155 -43.5607 156 -43.5607 157 -43.1207 158 -43.1207 159 -42.9169 160 -42.9169 161 -42.9913 162 -42.9913 163 -43.1222 164 -43.1222 165 -43.5955 166 -43.5955 167 -42.7989 168 -42.7989 169 -43.0834 170 -43.1557 171 -40.5397 172 -41.6105 173 -40.5619 174 -42.5151 175 -42.5885 176 -40.7484 177 -39.8639 178 -40.2689 179 -42.8983 180 -42.5399 181 -40.1833 182 -40.3552 183 -40.8840 184 -40.8840 185 -43.1919 186 -43.1919 187 -40.6200 188 -40.6200 189 -40.9368 190 -40.9368 191 -43.3597 192 -43.3597 193 -41.4835 194 -41.4835 195 -40.0298 196 -40.0298 197 -41.2060 198 -41.2060 199 -39.9021 200 -39.9021 201 -41.8329 202 -41.8329 203 -40.0636 204 -40.0636 205 -42.3077 206 -42.3077 207 -40.3410 208 -40.3410 209 -42.0781 210 -42.0781 211 -40.7797 212 -40.7797 213 -43.8803 214 -43.8803 215 -41.2407 216 -41.2407 217 -39.9668 218 -39.9668 219 -44.1167 220 -44.1167 221 -41.4885 222 -41.4885 223 -42.9357 224 -40.9676 225 -40.9741 226 -43.5100 227 -41.4234 228 -40.9261 229 -41.1425 230 -39.9990 231 -39.8425 232 -39.8425 233 -40.1049 234 -38.1360 235 -37.5263 236 -37.0464 237 -40.5411 238 -37.9784 239 -37.0403 240 -37.0403 241 -40.6120 242 -40.6120 243 -37.6386 244 -37.6386 245 -98.6265 246 -98.2807 247 -98.1438 248 -98.1438 249 -96.0620 250 -98.1254 251 -96.4544 252 -95.6791 253 -97.4482 254 -96.4082 255 -95.5278 256 -95.5278 257 -98.1824 258 -98.1824 259 -95.9134 260 -95.9134 E-fermi : -0.6563 XC(G=0): -5.2734 alpha+bet : -4.4302 Fermi energy: -0.6562638820 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8411 2.00000 2 -33.3260 2.00000 3 -33.3258 2.00000 4 -33.2515 2.00000 5 -32.8196 2.00000 6 -32.7247 2.00000 7 -32.5819 2.00000 8 -32.5816 2.00000 9 -30.8537 2.00000 10 -30.7095 2.00000 11 -30.3653 2.00000 12 -30.3652 2.00000 13 -30.2517 2.00000 14 -29.7849 2.00000 15 -29.7747 2.00000 16 -29.7746 2.00000 17 -28.0107 2.00000 18 -28.0034 2.00000 19 -27.4187 2.00000 20 -27.4132 2.00000 21 -26.7479 2.00000 22 -26.7421 2.00000 23 -26.6260 2.00000 24 -26.6203 2.00000 25 -25.1994 2.00000 26 -25.1984 2.00000 27 -24.9099 2.00000 28 -24.9033 2.00000 29 -24.8778 2.00000 30 -24.8743 2.00000 31 -24.7681 2.00000 32 -24.7662 2.00000 33 -24.5811 2.00000 34 -24.5781 2.00000 35 -24.5381 2.00000 36 -24.5323 2.00000 37 -24.3329 2.00000 38 -24.1433 2.00000 39 -24.1165 2.00000 40 -24.0937 2.00000 41 -24.0435 2.00000 42 -24.0390 2.00000 43 -23.9275 2.00000 44 -23.8295 2.00000 45 -23.8174 2.00000 46 -23.8007 2.00000 47 -23.7982 2.00000 48 -23.7589 2.00000 49 -23.6789 2.00000 50 -23.6498 2.00000 51 -23.4960 2.00000 52 -23.4761 2.00000 53 -23.3289 2.00000 54 -23.2913 2.00000 55 -23.2852 2.00000 56 -23.2802 2.00000 57 -23.2681 2.00000 58 -23.2622 2.00000 59 -23.2071 2.00000 60 -23.2038 2.00000 61 -23.1412 2.00000 62 -23.0953 2.00000 63 -23.0917 2.00000 64 -22.9931 2.00000 65 -22.9321 2.00000 66 -22.9158 2.00000 67 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2.55858 13.63212 6.35694 0.008264 -0.006320 -0.025604 2.55858 2.42348 6.35694 0.008264 0.006320 -0.025604 1.21842 14.33090 6.80947 -0.007475 -0.001331 -0.010045 1.21842 1.72470 6.80947 -0.007475 0.001331 -0.010045 8.02192 10.45881 7.31667 -0.008029 0.001176 -0.003770 8.02192 5.59679 7.31667 -0.008029 -0.001176 -0.003770 6.83449 9.68046 6.63355 -0.004211 -0.010580 -0.009762 6.83449 6.37514 6.63355 -0.004211 0.010580 -0.009762 0.71927 10.06729 3.90193 -0.005743 -0.031431 -0.007130 0.71927 5.98831 3.90193 -0.005743 0.031431 -0.007130 1.26836 11.20347 4.83789 -0.006100 0.017356 -0.000949 1.26836 4.85213 4.83789 -0.006100 -0.017356 -0.000949 2.44937 8.02780 1.63830 -0.000203 0.000000 0.009604 3.73900 8.02780 0.71520 -0.020252 0.000000 0.000837 0.23764 0.00000 16.04312 -0.027347 0.000000 0.000577 5.50506 8.02780 9.81427 -0.000196 0.000000 -0.008109 9.10493 0.00000 17.43735 0.005395 0.000000 -0.025505 6.41344 8.02780 8.55142 0.002219 0.000000 -0.003392 6.22234 0.00000 6.28490 -0.003745 0.000000 0.013555 1.08117 0.00000 9.62515 0.001477 0.000000 -0.001450 4.95879 8.02780 16.31597 -0.016081 0.000000 -0.037814 9.05867 8.02780 19.85721 -0.007596 0.000000 0.003326 5.74309 0.00000 7.76079 -0.001977 0.000000 0.002200 1.59465 0.00000 8.13488 -0.010921 0.000000 0.010673 4.43747 8.02780 17.79871 0.019235 0.000000 -0.020627 0.32942 8.02780 18.55835 -0.005374 0.000000 0.004625 5.63091 2.49127 12.89316 0.002413 0.002883 0.008085 5.63091 13.56433 12.89316 0.002413 -0.002883 0.008085 1.32494 2.60213 2.52319 -0.014798 -0.003269 -0.005234 1.32494 13.45347 2.52319 -0.014798 0.003269 -0.005234 0.26726 10.38328 12.78027 -0.003933 0.006892 -0.000545 0.26726 5.67232 12.78027 -0.003933 -0.006892 -0.000545 6.40763 1.96880 14.17514 -0.003254 -0.002464 0.006886 6.40763 14.08680 14.17514 -0.003254 0.002464 0.006886 0.31755 2.14133 1.41588 0.001026 0.001334 0.005273 0.31755 13.91427 1.41588 0.001026 -0.001334 0.005273 8.90631 9.96501 11.57636 -0.005085 0.005894 0.000282 8.90631 6.09059 11.57636 -0.005085 -0.005894 0.000282 1.26766 5.95455 16.31701 0.010612 -0.003483 -0.002866 1.26766 10.10105 16.31701 0.010612 0.003483 -0.002866 4.73111 13.85546 9.45129 -0.016422 -0.004651 0.015917 4.73111 2.20014 9.45129 -0.016422 0.004651 0.015917 9.55302 6.41524 17.01637 -0.015463 0.009021 0.007887 9.55302 9.64036 17.01637 -0.015463 -0.009021 0.007887 6.09494 14.26072 8.84253 0.002369 0.001613 -0.012658 6.09494 1.79488 8.84253 0.002369 -0.001613 -0.012658 6.97769 2.31719 17.41771 -0.031216 -0.009402 0.032525 6.97769 13.73841 17.41771 -0.031216 0.009402 0.032525 9.44741 9.95176 9.16415 0.012872 0.002837 0.004033 9.44741 6.10384 9.16415 0.012872 -0.002837 0.004033 5.87138 1.60021 16.55826 0.020434 -0.026299 -0.034470 5.87138 14.45539 16.55826 0.020434 0.026299 -0.034470 1.30941 9.77166 8.66779 -0.003268 0.013859 0.012035 1.30941 6.28394 8.66779 -0.003268 -0.013859 0.012035 9.29029 2.04755 13.89950 0.001049 0.011386 0.006976 9.29029 14.00805 13.89950 0.001049 -0.011386 0.006976 7.11057 2.21317 1.70151 -0.008159 -0.013614 -0.000664 7.11057 13.84243 1.70151 -0.008159 0.013614 -0.000664 6.19605 10.05043 11.97936 0.005948 -0.020050 -0.001597 6.19605 6.00517 11.97936 0.005948 0.020050 -0.001597 0.09269 3.21916 14.87412 -0.003047 -0.009615 0.000122 0.09269 12.83644 14.87412 -0.003047 0.009615 0.000122 6.71230 3.75100 1.40152 -0.018010 0.012523 -0.026643 6.71230 12.30460 1.40152 -0.018010 -0.012523 -0.026643 5.98875 11.27842 11.04777 0.004171 -0.002002 0.006386 5.98875 4.77718 11.04777 0.004171 0.002002 0.006386 5.70857 0.00000 3.81321 -0.004447 0.000000 -0.001958 1.20186 0.00000 11.87063 -0.004951 0.000000 0.007047 4.66879 8.02780 13.77960 0.002711 0.000000 -0.008188 4.38013 0.00000 4.66559 -0.002551 0.000000 0.005062 2.64635 0.00000 11.12489 -0.014097 0.000000 -0.019802 3.31665 8.02780 14.61315 0.008272 0.000000 -0.009835 8.02284 8.02780 1.52361 -0.010027 0.000000 0.006082 4.49832 8.02780 4.03619 -0.003015 0.000000 0.009750 5.53515 13.15769 4.35821 -0.003533 -0.002511 0.003540 5.53515 2.89791 4.35821 -0.003533 0.002511 0.003540 9.58578 0.00000 4.06979 0.004188 0.000000 -0.003430 7.07072 0.00000 11.85739 0.007605 0.000000 0.011516 8.43879 8.02780 14.25377 0.002828 0.000000 -0.005076 3.37581 0.00000 14.13388 -0.003256 0.000000 0.002815 3.40746 0.00000 1.26964 -0.002925 0.000000 -0.002966 2.39652 8.02780 11.68160 -0.007867 0.000000 -0.008102 4.42607 4.98913 14.23863 0.001310 0.000032 0.004756 4.42607 11.06647 14.23863 0.001310 -0.000032 0.004756 2.75282 5.04441 2.01262 0.000287 0.000527 -0.001879 2.75282 11.01119 2.01262 0.000287 -0.000527 -0.001879 1.63402 12.85515 12.02763 -0.005839 -0.000940 0.001489 1.63402 3.20045 12.02763 -0.005839 0.000940 0.001489 1.23587 8.02780 3.36585 -0.003334 0.000000 0.007131 7.46802 8.02780 4.97126 0.007180 0.000000 -0.021679 2.71069 14.12867 3.67952 0.000653 0.004518 0.004707 2.71069 1.92693 3.67952 0.000653 -0.004518 0.004707 0.17628 0.00000 13.53395 -0.004311 0.000000 0.001799 6.47379 0.00000 1.95731 -0.004587 0.000000 0.009309 5.64878 8.02780 11.91510 -0.008059 0.000000 -0.000173 6.39025 0.00000 14.96162 -0.005384 0.000000 -0.004296 0.40191 0.00000 0.96026 -0.000371 0.000000 -0.007024 8.96589 8.02780 10.36617 0.015516 0.000000 -0.015037 1.54790 6.22831 14.06514 0.000223 -0.003288 -0.007781 1.54790 9.82729 14.06514 0.000223 0.003288 -0.007781 5.60805 5.91793 1.29379 -0.004317 0.006787 -0.010428 5.60805 10.13767 1.29379 -0.004317 -0.006787 -0.010428 4.40131 14.24971 11.42199 0.005902 0.000929 0.005111 4.40131 1.80589 11.42199 0.005902 -0.000929 0.005111 ----------------------------------------------------------------------------------- total drift: -0.049667 0.000000 -0.070526 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1418023777 eV energy without entropy= -1367.1085431474 energy(sigma->0) = -1367.12517276 d Force = 0.1328205E-02[ 0.118E-02, 0.148E-02] d Energy = 0.1331432E-02-0.323E-05 d Force =-0.1794565E+01[-0.179E+01,-0.180E+01] d Ewald =-0.1794566E+01 0.981E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001331 1 .order -0.001328 -0.001479 -0.001177 (g-gl).g = 0.120E-01 g.g = 0.120E-01 gl.gl = 0.733E-02 g(Force) = 0.120E-01 g(Stress)= 0.000E+00 ortho =-0.197E-03 gamma = 1.63118 trial = 0.12691 opt step = 0.50763 (harmonic = 0.62244) maximal distance =0.01753697 next E = -1367.144098 (d E = -0.00363) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4539916E-02 (-0.3021271E+00) number of electron 1119.9999999 magnetization augmentation part 69.9640084 magnetization free energy = -0.134541119762E+04 energy without entropy= -0.134537737432E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.6574811E-02 (-0.7033378E-02) number of electron 1119.9999999 magnetization augmentation part 69.9784565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8430 0.8430 free energy = -0.134541777243E+04 energy without entropy= -0.134538681299E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1590487E-02 (-0.1990165E-03) number of electron 1119.9999999 magnetization augmentation part 69.9104857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5418 0.9179 0.1657 free energy = -0.134541936292E+04 energy without entropy= -0.134537620633E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.1822621E-02 (-0.1399977E-03) number of electron 1119.9999999 magnetization augmentation part 69.9806260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8899 1.5514 0.9910 0.1274 free energy = -0.134541754030E+04 energy without entropy= -0.134538734859E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5857775E-04 (-0.2589976E-03) number of electron 1119.9999999 magnetization augmentation part 69.9706658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8927 1.9838 0.9800 0.4787 0.1281 free energy = -0.134541748172E+04 energy without entropy= -0.134538491303E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.8739792E-04 (-0.1517191E-03) number of electron 1119.9999999 magnetization augmentation part 69.9683664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9243 2.1993 0.9386 0.9386 0.1280 0.4168 free energy = -0.134541739432E+04 energy without entropy= -0.134538454346E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.1308424E-04 (-0.1920318E-04) number of electron 1119.9999999 magnetization augmentation part 69.9669504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9724 2.3999 1.0476 1.0476 0.8007 0.1280 0.4108 free energy = -0.134541738124E+04 energy without entropy= -0.134538420373E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.2927671E-05 (-0.2216811E-05) number of electron 1119.9999999 magnetization augmentation part 69.9669504 magnetization free energy = -0.134541738417E+04 energy without entropy= -0.134538404742E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1140 2 -39.9581 3 -39.8742 4 -39.8742 5 -44.3239 6 -44.3239 7 -42.9924 8 -42.9924 9 -42.8947 10 -42.9190 11 -41.4695 12 -41.4695 13 -39.9430 14 -39.9430 15 -42.8031 16 -42.8031 17 -94.8986 18 -94.8986 19 -94.9198 20 -94.9198 21 -99.5689 22 -99.5689 23 -99.0617 24 -99.0617 25 -96.5174 26 -96.5174 27 -98.3781 28 -98.3781 29 -96.1695 30 -96.1695 31 -98.2233 32 -98.2233 33 -74.7511 34 -74.7511 35 -74.7043 36 -74.7043 37 -74.6547 38 -74.6547 39 -74.7714 40 -74.7714 41 -74.8674 42 -74.8674 43 -74.6289 44 -74.6289 45 -74.0695 46 -74.0695 47 -74.0547 48 -74.0547 49 -76.1778 50 -75.8327 51 -75.8327 52 -76.0926 53 -76.0926 54 -78.6400 55 -78.6400 56 -79.0506 57 -79.0506 58 -78.9825 59 -78.9825 60 -79.1937 61 -79.1937 62 -78.6622 63 -78.6622 64 -78.6946 65 -78.6946 66 -79.4029 67 -79.4029 68 -78.5306 69 -78.5306 70 -79.3541 71 -80.3357 72 -80.3357 73 -79.3202 74 -79.3202 75 -79.3564 76 -79.3564 77 -80.0177 78 -80.0177 79 -79.2751 80 -75.7145 81 -75.7145 82 -77.8527 83 -77.8527 84 -75.9707 85 -75.9707 86 -77.9307 87 -77.9307 88 -75.9506 89 -75.9506 90 -77.9675 91 -77.9675 92 -76.1716 93 -76.1716 94 -78.1106 95 -78.1106 96 -75.7197 97 -75.7197 98 -78.0540 99 -78.0540 100 -75.8525 101 -75.8525 102 -77.9167 103 -77.9167 104 -76.3127 105 -76.3127 106 -77.7387 107 -77.7387 108 -75.6567 109 -75.6567 110 -77.4344 111 -77.4344 112 -76.6821 113 -78.5037 114 -78.9971 115 -78.2227 116 -76.2327 117 -76.4598 118 -77.5546 119 -77.5546 120 -80.2256 121 -80.2256 122 -77.7211 123 -77.7211 124 -76.3303 125 -76.3303 126 -78.1883 127 -78.1883 128 -76.5255 129 -76.5255 130 -78.8321 131 -78.8321 132 -77.1711 133 -77.1711 134 -80.6306 135 -80.6306 136 -77.8195 137 -77.8195 138 -79.6616 139 -77.7883 140 -77.2261 141 -40.0256 142 -40.1535 143 -39.3380 144 -39.3380 145 -39.2699 146 -39.2699 147 -39.7839 148 -39.7839 149 -39.0214 150 -39.0214 151 -43.2820 152 -43.1418 153 -43.2900 154 -43.2900 155 -43.5478 156 -43.5478 157 -43.1140 158 -43.1140 159 -42.9192 160 -42.9192 161 -42.9955 162 -42.9955 163 -43.1212 164 -43.1212 165 -43.5882 166 -43.5882 167 -42.7961 168 -42.7961 169 -43.0753 170 -43.1651 171 -40.5328 172 -41.6114 173 -40.5783 174 -42.5141 175 -42.5933 176 -40.7559 177 -39.8523 178 -40.2663 179 -42.8935 180 -42.5509 181 -40.1906 182 -40.3600 183 -40.8859 184 -40.8859 185 -43.1967 186 -43.1967 187 -40.6256 188 -40.6256 189 -40.9408 190 -40.9408 191 -43.3603 192 -43.3603 193 -41.4859 194 -41.4859 195 -40.0352 196 -40.0352 197 -41.1965 198 -41.1965 199 -39.9052 200 -39.9052 201 -41.8341 202 -41.8341 203 -40.0627 204 -40.0627 205 -42.3123 206 -42.3123 207 -40.3297 208 -40.3297 209 -42.0786 210 -42.0786 211 -40.7880 212 -40.7880 213 -43.8788 214 -43.8788 215 -41.2404 216 -41.2404 217 -39.9747 218 -39.9747 219 -44.1149 220 -44.1149 221 -41.4919 222 -41.4919 223 -42.9531 224 -40.9647 225 -40.9767 226 -43.5173 227 -41.4263 228 -40.9326 229 -41.1430 230 -39.9955 231 -39.8379 232 -39.8379 233 -40.1036 234 -38.1393 235 -37.5266 236 -37.0498 237 -40.5411 238 -37.9800 239 -37.0416 240 -37.0416 241 -40.6114 242 -40.6114 243 -37.6419 244 -37.6419 245 -98.6270 246 -98.2791 247 -98.1432 248 -98.1432 249 -96.0632 250 -98.1251 251 -96.4558 252 -95.6872 253 -97.4475 254 -96.4072 255 -95.5280 256 -95.5280 257 -98.1826 258 -98.1826 259 -95.9183 260 -95.9183 E-fermi : -0.6554 XC(G=0): -5.2724 alpha+bet : -4.4302 Fermi energy: -0.6553725425 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8414 2.00000 2 -33.3253 2.00000 3 -33.3252 2.00000 4 -33.2515 2.00000 5 -32.8185 2.00000 6 -32.7213 2.00000 7 -32.5774 2.00000 8 -32.5771 2.00000 9 -30.8569 2.00000 10 -30.7111 2.00000 11 -30.3686 2.00000 12 -30.3686 2.00000 13 -30.2522 2.00000 14 -29.7884 2.00000 15 -29.7760 2.00000 16 -29.7759 2.00000 17 -28.0097 2.00000 18 -28.0023 2.00000 19 -27.4172 2.00000 20 -27.4118 2.00000 21 -26.7508 2.00000 22 -26.7451 2.00000 23 -26.6265 2.00000 24 -26.6208 2.00000 25 -25.1973 2.00000 26 -25.1963 2.00000 27 -24.9111 2.00000 28 -24.9044 2.00000 29 -24.8645 2.00000 30 -24.8609 2.00000 31 -24.7705 2.00000 32 -24.7685 2.00000 33 -24.5739 2.00000 34 -24.5710 2.00000 35 -24.5418 2.00000 36 -24.5360 2.00000 37 -24.3420 2.00000 38 -24.1438 2.00000 39 -24.1168 2.00000 40 -24.0951 2.00000 41 -24.0440 2.00000 42 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1.88809 18.92097 0.004432 -0.019956 -0.013364 0.04012 14.16751 18.92097 0.004432 0.019956 -0.013364 1.54209 8.02780 6.01146 -0.002315 0.000000 0.004064 0.83962 8.02780 7.41172 0.010034 0.000000 -0.019658 6.91845 10.38775 2.67536 -0.019240 0.001604 0.006560 6.91845 5.66785 2.67536 -0.019240 -0.001604 0.006560 7.74960 9.78307 3.93041 -0.007476 -0.003941 -0.004574 7.74960 6.27253 3.93041 -0.007476 0.003941 -0.004574 2.55744 13.63186 6.35604 -0.010800 0.002363 0.003648 2.55744 2.42374 6.35604 -0.010800 -0.002363 0.003648 1.21758 14.33178 6.80916 -0.004930 -0.003079 -0.008283 1.21758 1.72382 6.80916 -0.004930 0.003079 -0.008283 8.02071 10.45645 7.31425 0.004744 0.001962 -0.003860 8.02071 5.59915 7.31425 0.004744 -0.001962 -0.003860 6.83073 9.67956 6.63378 -0.002772 -0.006798 -0.007881 6.83073 6.37604 6.63378 -0.002772 0.006798 -0.007881 0.71764 10.06757 3.90160 -0.000421 -0.010619 0.001577 0.71764 5.98803 3.90160 -0.000421 0.010619 0.001577 1.26888 11.20485 4.83741 -0.009168 0.007281 -0.003564 1.26888 4.85075 4.83741 -0.009168 -0.007281 -0.003564 2.44915 8.02780 1.63906 0.008668 0.000000 -0.017524 3.73833 8.02780 0.71542 0.015757 0.000000 0.000980 0.23264 0.00000 16.04569 -0.016994 0.000000 0.036893 5.50405 8.02780 9.81245 0.001120 0.000000 -0.007722 9.10184 0.00000 17.43995 -0.039796 0.000000 0.004378 6.41402 8.02780 8.55108 -0.004324 0.000000 -0.003409 6.22163 0.00000 6.28659 -0.000966 0.000000 0.003799 1.08040 0.00000 9.62579 0.000459 0.000000 0.000970 4.95727 8.02780 16.31541 -0.001250 0.000000 0.005764 9.05773 8.02780 19.85729 -0.009008 0.000000 -0.011506 5.74302 0.00000 7.76213 0.018499 0.000000 -0.006921 1.59461 0.00000 8.13695 0.008808 0.000000 -0.006457 4.43682 8.02780 17.79863 -0.006242 0.000000 -0.002327 0.32903 8.02780 18.55904 0.006929 0.000000 -0.000602 5.63063 2.49130 12.89323 0.004040 0.003505 0.011071 5.63063 13.56430 12.89323 0.004040 -0.003505 0.011071 1.32495 2.60290 2.52179 -0.008303 -0.005499 0.002383 1.32495 13.45270 2.52179 -0.008303 0.005499 0.002383 0.26754 10.38423 12.77856 -0.000230 0.001645 0.006353 0.26754 5.67137 12.77856 -0.000230 -0.001645 0.006353 6.40689 1.96897 14.17582 -0.004724 -0.000298 0.006242 6.40689 14.08663 14.17582 -0.004724 0.000298 0.006242 0.31773 2.14141 1.41534 -0.000378 0.002040 0.004297 0.31773 13.91419 1.41534 -0.000378 -0.002040 0.004297 8.90595 9.96619 11.57514 -0.004382 0.005350 0.002825 8.90595 6.08941 11.57514 -0.004382 -0.005350 0.002825 1.26794 5.95330 16.31748 0.011656 -0.000454 -0.008063 1.26794 10.10230 16.31748 0.011656 0.000454 -0.008063 4.73058 13.85510 9.45173 0.001982 -0.002277 -0.007046 4.73058 2.20050 9.45173 0.001982 0.002277 -0.007046 9.55352 6.41782 17.01541 -0.012416 0.003200 0.007774 9.55352 9.63778 17.01541 -0.012416 -0.003200 0.007774 6.09466 14.26120 8.84194 0.010018 0.004885 -0.006304 6.09466 1.79440 8.84194 0.010018 -0.004885 -0.006304 6.98069 2.31560 17.43086 -0.005174 -0.008488 0.030207 6.98069 13.74000 17.43086 -0.005174 0.008488 0.030207 9.44767 9.95290 9.16399 0.003694 -0.000358 0.012330 9.44767 6.10270 9.16399 0.003694 0.000358 0.012330 5.88288 1.59808 16.55991 0.027737 -0.003133 -0.005150 5.88288 14.45752 16.55991 0.027737 0.003133 -0.005150 1.30889 9.77237 8.66665 -0.005688 0.014421 0.010452 1.30889 6.28323 8.66665 -0.005688 -0.014421 0.010452 9.29036 2.04795 13.90033 -0.000312 -0.004402 0.001292 9.29036 14.00765 13.90033 -0.000312 0.004402 0.001292 7.10936 2.21266 1.70231 -0.006815 -0.014260 0.000775 7.10936 13.84294 1.70231 -0.006815 0.014260 0.000775 6.19636 10.05055 11.98056 0.004840 -0.013537 -0.009237 6.19636 6.00505 11.98056 0.004840 0.013537 -0.009237 0.09216 3.21902 14.87402 0.000960 -0.000365 0.013134 0.09216 12.83658 14.87402 0.000960 0.000365 0.013134 6.71060 3.75011 1.40246 -0.013410 0.012623 -0.022341 6.71060 12.30549 1.40246 -0.013410 -0.012623 -0.022341 5.98823 11.27925 11.04864 0.002155 -0.007272 0.003351 5.98823 4.77635 11.04864 0.002155 0.007272 0.003351 5.70705 0.00000 3.81533 0.007735 0.000000 -0.042473 1.20148 0.00000 11.87214 0.002256 0.000000 -0.001043 4.67033 8.02780 13.77888 0.000545 0.000000 -0.003534 4.37873 0.00000 4.66675 -0.018122 0.000000 0.000834 2.64672 0.00000 11.12700 -0.015057 0.000000 -0.020662 3.31743 8.02780 14.61109 -0.003870 0.000000 -0.010409 8.02491 8.02780 1.52321 -0.010842 0.000000 0.006242 4.50022 8.02780 4.03629 -0.004697 0.000000 0.007214 5.53440 13.15913 4.35931 -0.000772 -0.004664 0.002155 5.53440 2.89647 4.35931 -0.000772 0.004664 0.002155 9.58456 0.00000 4.07016 0.006405 0.000000 -0.006738 7.06987 0.00000 11.85789 0.010108 0.000000 0.010291 8.43891 8.02780 14.25550 0.005199 0.000000 -0.010236 3.37584 0.00000 14.13438 -0.002786 0.000000 -0.000674 3.40880 0.00000 1.27130 -0.006261 0.000000 -0.005482 2.39722 8.02780 11.68036 -0.008417 0.000000 -0.006793 4.42567 4.98879 14.23784 0.002278 -0.001225 0.007529 4.42567 11.06681 14.23784 0.002278 0.001225 0.007529 2.75191 5.04562 2.01244 0.003337 0.000159 -0.001454 2.75191 11.00998 2.01244 0.003337 -0.000159 -0.001454 1.63467 12.85455 12.02655 -0.007490 0.000849 0.002915 1.63467 3.20105 12.02655 -0.007490 -0.000849 0.002915 1.23673 8.02780 3.36638 -0.003992 0.000000 0.005554 7.46837 8.02780 4.96986 0.010268 0.000000 -0.021706 2.70961 14.12837 3.67968 -0.000731 0.004430 0.005473 2.70961 1.92723 3.67968 -0.000731 -0.004430 0.005473 0.17649 0.00000 13.53557 -0.006673 0.000000 0.000102 6.47339 0.00000 1.95864 -0.002729 0.000000 0.008012 5.65098 8.02780 11.91304 -0.011879 0.000000 0.003831 6.39037 0.00000 14.96309 -0.004572 0.000000 -0.003337 0.40114 0.00000 0.96081 0.002324 0.000000 -0.006332 8.96731 8.02780 10.36552 0.016531 0.000000 -0.014966 1.54830 6.22809 14.06383 -0.000919 -0.002644 -0.007369 1.54830 9.82751 14.06383 -0.000919 0.002644 -0.007369 5.60863 5.91832 1.29454 -0.005139 0.007844 -0.012284 5.60863 10.13728 1.29454 -0.005139 -0.007844 -0.012284 4.40240 14.24860 11.42133 0.002389 0.002978 0.007802 4.40240 1.80700 11.42133 0.002389 -0.002978 0.007802 ----------------------------------------------------------------------------------- total drift: -0.052597 0.000000 -0.061594 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1440352040 eV energy without entropy= -1367.1106984592 energy(sigma->0) = -1367.12736683 d Force = 0.2210011E-02[ 0.888E-03, 0.353E-02] d Energy = 0.2232826E-02-0.228E-04 d Force =-0.5320802E+01[-0.527E+01,-0.537E+01] d Ewald =-0.5320820E+01 0.187E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7465274E-03 (-0.3410051E-01) number of electron 1119.9999998 magnetization augmentation part 69.9651593 magnetization free energy = -0.134541663471E+04 energy without entropy= -0.134538306532E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7618595E-03 (-0.7951467E-03) number of electron 1119.9999998 magnetization augmentation part 69.9723955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7720 0.7720 free energy = -0.134541739657E+04 energy without entropy= -0.134538529007E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3683040E-03 (-0.2809744E-04) number of electron 1119.9999998 magnetization augmentation part 69.9411414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5346 0.9213 0.1478 free energy = -0.134541776488E+04 energy without entropy= -0.134537955706E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.4230987E-03 (-0.2345850E-04) number of electron 1119.9999998 magnetization augmentation part 69.9694416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8928 1.5588 0.9884 0.1312 free energy = -0.134541734178E+04 energy without entropy= -0.134538468655E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1691435E-04 (-0.3660858E-04) number of electron 1119.9999998 magnetization augmentation part 69.9674395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8875 2.0056 0.9808 0.1314 0.4323 free energy = -0.134541735869E+04 energy without entropy= -0.134538417601E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1361215E-04 (-0.2062440E-04) number of electron 1119.9999998 magnetization augmentation part 69.9666204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9146 2.1827 0.9307 0.9307 0.1314 0.3977 free energy = -0.134541734508E+04 energy without entropy= -0.134538407013E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.1298322E-06 (-0.1774686E-05) number of electron 1119.9999998 magnetization augmentation part 69.9666204 magnetization free energy = -0.134541734521E+04 energy without entropy= -0.134538405852E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1128 2 -39.9583 3 -39.8738 4 -39.8738 5 -44.3223 6 -44.3223 7 -42.9936 8 -42.9936 9 -42.8950 10 -42.9190 11 -41.4706 12 -41.4706 13 -39.9442 14 -39.9442 15 -42.8030 16 -42.8030 17 -94.8985 18 -94.8985 19 -94.9208 20 -94.9208 21 -99.5689 22 -99.5689 23 -99.0607 24 -99.0607 25 -96.5177 26 -96.5177 27 -98.3792 28 -98.3792 29 -96.1705 30 -96.1705 31 -98.2241 32 -98.2241 33 -74.7515 34 -74.7515 35 -74.7019 36 -74.7019 37 -74.6572 38 -74.6572 39 -74.7717 40 -74.7717 41 -74.8695 42 -74.8695 43 -74.6313 44 -74.6313 45 -74.0688 46 -74.0688 47 -74.0533 48 -74.0533 49 -76.1782 50 -75.8316 51 -75.8316 52 -76.0946 53 -76.0946 54 -78.6377 55 -78.6377 56 -79.0521 57 -79.0521 58 -78.9820 59 -78.9820 60 -79.1952 61 -79.1952 62 -78.6609 63 -78.6609 64 -78.6956 65 -78.6956 66 -79.4002 67 -79.4002 68 -78.5298 69 -78.5298 70 -79.3545 71 -80.3319 72 -80.3319 73 -79.3216 74 -79.3216 75 -79.3563 76 -79.3563 77 -80.0161 78 -80.0161 79 -79.2753 80 -75.7145 81 -75.7145 82 -77.8528 83 -77.8528 84 -75.9702 85 -75.9702 86 -77.9332 87 -77.9332 88 -75.9502 89 -75.9502 90 -77.9696 91 -77.9696 92 -76.1722 93 -76.1722 94 -78.1091 95 -78.1091 96 -75.7220 97 -75.7220 98 -78.0552 99 -78.0552 100 -75.8533 101 -75.8533 102 -77.9164 103 -77.9164 104 -76.3139 105 -76.3139 106 -77.7403 107 -77.7403 108 -75.6574 109 -75.6574 110 -77.4362 111 -77.4362 112 -76.6837 113 -78.5037 114 -78.9976 115 -78.2255 116 -76.2327 117 -76.4602 118 -77.5558 119 -77.5558 120 -80.2264 121 -80.2264 122 -77.7224 123 -77.7224 124 -76.3318 125 -76.3318 126 -78.1878 127 -78.1878 128 -76.5248 129 -76.5248 130 -78.8326 131 -78.8326 132 -77.1732 133 -77.1732 134 -80.6302 135 -80.6302 136 -77.8202 137 -77.8202 138 -79.6628 139 -77.7892 140 -77.2279 141 -40.0246 142 -40.1540 143 -39.3354 144 -39.3354 145 -39.2712 146 -39.2712 147 -39.7879 148 -39.7879 149 -39.0252 150 -39.0252 151 -43.2844 152 -43.1402 153 -43.2830 154 -43.2830 155 -43.5431 156 -43.5431 157 -43.1119 158 -43.1119 159 -42.9204 160 -42.9204 161 -42.9967 162 -42.9967 163 -43.1209 164 -43.1209 165 -43.5856 166 -43.5856 167 -42.7950 168 -42.7950 169 -43.0727 170 -43.1684 171 -40.5305 172 -41.6116 173 -40.5847 174 -42.5138 175 -42.5948 176 -40.7590 177 -39.8483 178 -40.2656 179 -42.8920 180 -42.5550 181 -40.1932 182 -40.3617 183 -40.8869 184 -40.8869 185 -43.1983 186 -43.1983 187 -40.6276 188 -40.6276 189 -40.9425 190 -40.9425 191 -43.3604 192 -43.3604 193 -41.4870 194 -41.4870 195 -40.0373 196 -40.0373 197 -41.1935 198 -41.1935 199 -39.9065 200 -39.9065 201 -41.8347 202 -41.8347 203 -40.0627 204 -40.0627 205 -42.3140 206 -42.3140 207 -40.3257 208 -40.3257 209 -42.0788 210 -42.0788 211 -40.7911 212 -40.7911 213 -43.8781 214 -43.8781 215 -41.2406 216 -41.2406 217 -39.9776 218 -39.9776 219 -44.1141 220 -44.1141 221 -41.4933 222 -41.4933 223 -42.9588 224 -40.9643 225 -40.9779 226 -43.5198 227 -41.4279 228 -40.9350 229 -41.1431 230 -39.9941 231 -39.8361 232 -39.8361 233 -40.1032 234 -38.1409 235 -37.5269 236 -37.0514 237 -40.5412 238 -37.9807 239 -37.0423 240 -37.0423 241 -40.6112 242 -40.6112 243 -37.6434 244 -37.6434 245 -98.6271 246 -98.2783 247 -98.1431 248 -98.1431 249 -96.0640 250 -98.1249 251 -96.4564 252 -95.6902 253 -97.4472 254 -96.4071 255 -95.5283 256 -95.5283 257 -98.1826 258 -98.1826 259 -95.9204 260 -95.9204 E-fermi : -0.6551 XC(G=0): -5.2732 alpha+bet : -4.4302 Fermi energy: -0.6551403196 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8415 2.00000 2 -33.3251 2.00000 3 -33.3250 2.00000 4 -33.2516 2.00000 5 -32.8181 2.00000 6 -32.7199 2.00000 7 -32.5757 2.00000 8 -32.5753 2.00000 9 -30.8585 2.00000 10 -30.7118 2.00000 11 -30.3701 2.00000 12 -30.3701 2.00000 13 -30.2525 2.00000 14 -29.7901 2.00000 15 -29.7766 2.00000 16 -29.7765 2.00000 17 -28.0094 2.00000 18 -28.0019 2.00000 19 -27.4166 2.00000 20 -27.4112 2.00000 21 -26.7521 2.00000 22 -26.7464 2.00000 23 -26.6268 2.00000 24 -26.6211 2.00000 25 -25.1964 2.00000 26 -25.1954 2.00000 27 -24.9116 2.00000 28 -24.9050 2.00000 29 -24.8598 2.00000 30 -24.8562 2.00000 31 -24.7712 2.00000 32 -24.7692 2.00000 33 -24.5714 2.00000 34 -24.5684 2.00000 35 -24.5433 2.00000 36 -24.5375 2.00000 37 -24.3451 2.00000 38 -24.1442 2.00000 39 -24.1171 2.00000 40 -24.0957 2.00000 41 -24.0441 2.00000 42 -24.0394 2.00000 43 -23.9286 2.00000 44 -23.8361 2.00000 45 -23.8147 2.00000 46 -23.8040 2.00000 47 -23.7938 2.00000 48 -23.7551 2.00000 49 -23.6765 2.00000 50 -23.6488 2.00000 51 -23.4991 2.00000 52 -23.4794 2.00000 53 -23.3230 2.00000 54 -23.2905 2.00000 55 -23.2843 2.00000 56 -23.2732 2.00000 57 -23.2674 2.00000 58 -23.2614 2.00000 59 -23.2058 2.00000 60 -23.2041 2.00000 61 -23.1415 2.00000 62 -23.0948 2.00000 63 -23.0905 2.00000 64 -23.0030 2.00000 65 -22.9271 2.00000 66 -22.9109 2.00000 67 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5.95289 16.31764 0.011990 0.000530 -0.009707 1.26804 10.10271 16.31764 0.011990 -0.000530 -0.009707 4.73040 13.85498 9.45188 0.008158 -0.001415 -0.014953 4.73040 2.20062 9.45188 0.008158 0.001415 -0.014953 9.55369 6.41868 17.01509 -0.011346 0.001070 0.007678 9.55369 9.63692 17.01509 -0.011346 -0.001070 0.007678 6.09457 14.26136 8.84174 0.012590 0.005994 -0.004291 6.09457 1.79424 8.84174 0.012590 -0.005994 -0.004291 6.98170 2.31506 17.43528 0.002091 -0.008217 0.029103 6.98170 13.74054 17.43528 0.002091 0.008217 0.029103 9.44776 9.95329 9.16394 0.000660 -0.001566 0.015075 9.44776 6.10231 9.16394 0.000660 0.001566 0.015075 5.88674 1.59737 16.56046 0.030099 0.005052 0.005006 5.88674 14.45823 16.56046 0.030099 -0.005052 0.005006 1.30871 9.77261 8.66627 -0.006408 0.014555 0.009863 1.30871 6.28299 8.66627 -0.006408 -0.014555 0.009863 9.29038 2.04809 13.90061 -0.000693 -0.009690 -0.000667 9.29038 14.00751 13.90061 -0.000693 0.009690 -0.000667 7.10895 2.21249 1.70259 -0.006249 -0.014403 0.001261 7.10895 13.84311 1.70259 -0.006249 0.014403 0.001261 6.19647 10.05059 11.98096 0.004512 -0.011374 -0.011801 6.19647 6.00501 11.98096 0.004512 0.011374 -0.011801 0.09199 3.21897 14.87398 0.002473 0.002811 0.017568 0.09199 12.83663 14.87398 0.002473 -0.002811 0.017568 6.71002 3.74981 1.40277 -0.011581 0.012609 -0.020805 6.71002 12.30579 1.40277 -0.011581 -0.012609 -0.020805 5.98805 11.27954 11.04894 0.001571 -0.009039 0.002299 5.98805 4.77606 11.04894 0.001571 0.009039 0.002299 5.70654 0.00000 3.81604 0.011943 0.000000 -0.055933 1.20136 0.00000 11.87264 0.004730 0.000000 -0.003773 4.67085 8.02780 13.77863 -0.000234 0.000000 -0.001575 4.37826 0.00000 4.66714 -0.023167 0.000000 -0.000599 2.64685 0.00000 11.12771 -0.015441 0.000000 -0.021102 3.31769 8.02780 14.61040 -0.007666 0.000000 -0.010443 8.02560 8.02780 1.52308 -0.011750 0.000000 0.007034 4.50086 8.02780 4.03632 -0.005219 0.000000 0.005908 5.53414 13.15961 4.35968 0.000786 -0.005970 0.001832 5.53414 2.89599 4.35968 0.000786 0.005970 0.001832 9.58416 0.00000 4.07029 0.006160 0.000000 -0.007425 7.06959 0.00000 11.85806 0.010897 0.000000 0.010338 8.43895 8.02780 14.25608 0.006426 0.000000 -0.011168 3.37585 0.00000 14.13454 -0.002859 0.000000 -0.001950 3.40925 0.00000 1.27185 -0.008061 0.000000 -0.006272 2.39745 8.02780 11.67994 -0.008772 0.000000 -0.006805 4.42554 4.98868 14.23757 0.002323 -0.001672 0.008645 4.42554 11.06692 14.23757 0.002323 0.001672 0.008645 2.75161 5.04602 2.01238 0.003591 0.001061 -0.001443 2.75161 11.00958 2.01238 0.003591 -0.001061 -0.001443 1.63488 12.85435 12.02619 -0.008193 0.001048 0.003274 1.63488 3.20125 12.02619 -0.008193 -0.001048 0.003274 1.23701 8.02780 3.36656 -0.003784 0.000000 0.004685 7.46848 8.02780 4.96939 0.011241 0.000000 -0.021008 2.70925 14.12827 3.67973 -0.000737 0.004204 0.005550 2.70925 1.92733 3.67973 -0.000737 -0.004204 0.005550 0.17656 0.00000 13.53611 -0.008362 0.000000 0.001489 6.47325 0.00000 1.95909 -0.002167 0.000000 0.007485 5.65171 8.02780 11.91235 -0.013866 0.000000 0.005944 6.39040 0.00000 14.96359 -0.004761 0.000000 -0.002136 0.40088 0.00000 0.96100 0.003824 0.000000 -0.006623 8.96779 8.02780 10.36530 0.015899 0.000000 -0.014743 1.54844 6.22801 14.06340 -0.001434 -0.001875 -0.007627 1.54844 9.82759 14.06340 -0.001434 0.001875 -0.007627 5.60883 5.91845 1.29480 -0.005435 0.008352 -0.013335 5.60883 10.13715 1.29480 -0.005435 -0.008352 -0.013335 4.40276 14.24823 11.42111 0.001279 0.003599 0.008389 4.40276 1.80737 11.42111 0.001279 -0.003599 0.008389 ----------------------------------------------------------------------------------- total drift: -0.065579 0.000000 -0.047838 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1441915364 eV energy without entropy= -1367.1109048462 energy(sigma->0) = -1367.12754819 d Force = 0.1466553E-03[-0.468E-05, 0.298E-03] d Energy = 0.1563325E-03-0.968E-05 d Force =-0.1764911E+01[-0.176E+01,-0.177E+01] d Ewald =-0.1764912E+01 0.112E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7319982E-03 (-0.5435539E-01) number of electron 1119.9999998 magnetization augmentation part 69.9732836 magnetization free energy = -0.134541807708E+04 energy without entropy= -0.134538607938E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2570620E-02 (-0.1355826E-02) number of electron 1119.9999998 magnetization augmentation part 69.9186665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2439 0.2439 free energy = -0.134542064770E+04 energy without entropy= -0.134537868638E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.7825827E-03 (-0.2232338E-03) number of electron 1119.9999998 magnetization augmentation part 69.9955716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5838 1.0319 0.1357 free energy = -0.134541986511E+04 energy without entropy= -0.134539314991E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.7037658E-03 (-0.2700478E-04) number of electron 1119.9999998 magnetization augmentation part 69.9685468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9664 1.7792 0.9838 0.1363 free energy = -0.134541916135E+04 energy without entropy= -0.134538613117E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.7689442E-04 (-0.1321315E-03) number of electron 1119.9999998 magnetization augmentation part 69.9660996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9143 2.1746 0.9855 0.1364 0.3607 free energy = -0.134541923824E+04 energy without entropy= -0.134538563968E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.6917804E-04 (-0.5481545E-04) number of electron 1119.9999998 magnetization augmentation part 69.9649394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 2.2990 0.9464 0.9464 0.1363 0.3919 free energy = -0.134541916906E+04 energy without entropy= -0.134538539400E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3069043E-05 (-0.3870555E-05) number of electron 1119.9999998 magnetization augmentation part 69.9649394 magnetization free energy = -0.134541916600E+04 energy without entropy= -0.134538578415E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1099 2 -39.9547 3 -39.8740 4 -39.8740 5 -44.3221 6 -44.3221 7 -42.9930 8 -42.9930 9 -42.8975 10 -42.9190 11 -41.4687 12 -41.4687 13 -39.9437 14 -39.9437 15 -42.8022 16 -42.8022 17 -94.8963 18 -94.8963 19 -94.9195 20 -94.9195 21 -99.5688 22 -99.5688 23 -99.0612 24 -99.0612 25 -96.5174 26 -96.5174 27 -98.3780 28 -98.3780 29 -96.1712 30 -96.1712 31 -98.2209 32 -98.2209 33 -74.7480 34 -74.7480 35 -74.7006 36 -74.7006 37 -74.6574 38 -74.6574 39 -74.7681 40 -74.7681 41 -74.8680 42 -74.8680 43 -74.6284 44 -74.6284 45 -74.0715 46 -74.0715 47 -74.0574 48 -74.0574 49 -76.1770 50 -75.8291 51 -75.8291 52 -76.0954 53 -76.0954 54 -78.6385 55 -78.6385 56 -79.0530 57 -79.0530 58 -78.9826 59 -78.9826 60 -79.1929 61 -79.1929 62 -78.6614 63 -78.6614 64 -78.6915 65 -78.6915 66 -79.4012 67 -79.4012 68 -78.5324 69 -78.5324 70 -79.3534 71 -80.3290 72 -80.3290 73 -79.3213 74 -79.3213 75 -79.3553 76 -79.3553 77 -80.0139 78 -80.0139 79 -79.2773 80 -75.7159 81 -75.7159 82 -77.8493 83 -77.8493 84 -75.9672 85 -75.9672 86 -77.9278 87 -77.9278 88 -75.9525 89 -75.9525 90 -77.9693 91 -77.9693 92 -76.1717 93 -76.1717 94 -78.1132 95 -78.1132 96 -75.7210 97 -75.7210 98 -78.0539 99 -78.0539 100 -75.8527 101 -75.8527 102 -77.9158 103 -77.9158 104 -76.3114 105 -76.3114 106 -77.7383 107 -77.7383 108 -75.6570 109 -75.6570 110 -77.4313 111 -77.4313 112 -76.6834 113 -78.5029 114 -78.9990 115 -78.2283 116 -76.2314 117 -76.4595 118 -77.5547 119 -77.5547 120 -80.2279 121 -80.2279 122 -77.7207 123 -77.7207 124 -76.3319 125 -76.3319 126 -78.1869 127 -78.1869 128 -76.5238 129 -76.5238 130 -78.8308 131 -78.8308 132 -77.1715 133 -77.1715 134 -80.6310 135 -80.6310 136 -77.8179 137 -77.8179 138 -79.6624 139 -77.7878 140 -77.2267 141 -40.0279 142 -40.1482 143 -39.3307 144 -39.3307 145 -39.2669 146 -39.2669 147 -39.7930 148 -39.7930 149 -39.0267 150 -39.0267 151 -43.2814 152 -43.1440 153 -43.2740 154 -43.2740 155 -43.5419 156 -43.5419 157 -43.1121 158 -43.1121 159 -42.9168 160 -42.9168 161 -42.9955 162 -42.9955 163 -43.1196 164 -43.1196 165 -43.5826 166 -43.5826 167 -42.7945 168 -42.7945 169 -43.0784 170 -43.1659 171 -40.5390 172 -41.6115 173 -40.5759 174 -42.5137 175 -42.5957 176 -40.7625 177 -39.8485 178 -40.2679 179 -42.8972 180 -42.5527 181 -40.1883 182 -40.3601 183 -40.8871 184 -40.8871 185 -43.1998 186 -43.1998 187 -40.6268 188 -40.6268 189 -40.9426 190 -40.9426 191 -43.3634 192 -43.3634 193 -41.4867 194 -41.4867 195 -40.0346 196 -40.0346 197 -41.1959 198 -41.1959 199 -39.9067 200 -39.9067 201 -41.8331 202 -41.8331 203 -40.0610 204 -40.0610 205 -42.3099 206 -42.3099 207 -40.3265 208 -40.3265 209 -42.0785 210 -42.0785 211 -40.7894 212 -40.7894 213 -43.8756 214 -43.8756 215 -41.2345 216 -41.2345 217 -39.9749 218 -39.9749 219 -44.1078 220 -44.1078 221 -41.4959 222 -41.4959 223 -42.9518 224 -40.9631 225 -40.9759 226 -43.5181 227 -41.4302 228 -40.9324 229 -41.1438 230 -39.9935 231 -39.8361 232 -39.8361 233 -40.1033 234 -38.1409 235 -37.5246 236 -37.0494 237 -40.5425 238 -37.9784 239 -37.0413 240 -37.0413 241 -40.6119 242 -40.6119 243 -37.6416 244 -37.6416 245 -98.6265 246 -98.2772 247 -98.1435 248 -98.1435 249 -96.0612 250 -98.1286 251 -96.4551 252 -95.6911 253 -97.4477 254 -96.4045 255 -95.5263 256 -95.5263 257 -98.1849 258 -98.1849 259 -95.9185 260 -95.9185 E-fermi : -0.6561 XC(G=0): -5.2736 alpha+bet : -4.4302 Fermi energy: -0.6560556131 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8423 2.00000 2 -33.3259 2.00000 3 -33.3257 2.00000 4 -33.2529 2.00000 5 -32.8181 2.00000 6 -32.7194 2.00000 7 -32.5757 2.00000 8 -32.5753 2.00000 9 -30.8585 2.00000 10 -30.7095 2.00000 11 -30.3684 2.00000 12 -30.3683 2.00000 13 -30.2502 2.00000 14 -29.7881 2.00000 15 -29.7756 2.00000 16 -29.7755 2.00000 17 -28.0100 2.00000 18 -28.0026 2.00000 19 -27.4144 2.00000 20 -27.4090 2.00000 21 -26.7528 2.00000 22 -26.7472 2.00000 23 -26.6267 2.00000 24 -26.6210 2.00000 25 -25.1937 2.00000 26 -25.1927 2.00000 27 -24.9082 2.00000 28 -24.9015 2.00000 29 -24.8557 2.00000 30 -24.8521 2.00000 31 -24.7730 2.00000 32 -24.7710 2.00000 33 -24.5689 2.00000 34 -24.5660 2.00000 35 -24.5398 2.00000 36 -24.5339 2.00000 37 -24.3419 2.00000 38 -24.1431 2.00000 39 -24.1161 2.00000 40 -24.0959 2.00000 41 -24.0428 2.00000 42 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0.006188 0.005635 0.26777 10.38495 12.77736 0.001707 -0.002521 0.009893 0.26777 5.67065 12.77736 0.001707 0.002521 0.009893 6.40628 1.96910 14.17640 -0.005672 -0.000178 0.006244 6.40628 14.08650 14.17640 -0.005672 0.000178 0.006244 0.31786 2.14150 1.41497 -0.003262 -0.003274 -0.000835 0.31786 13.91410 1.41497 -0.003262 0.003274 -0.000835 8.90564 9.96714 11.57426 -0.004503 0.000882 0.002465 8.90564 6.08846 11.57426 -0.004503 -0.000882 0.002465 1.26829 5.95237 16.31773 0.005392 0.003143 -0.000540 1.26829 10.10323 16.31773 0.005392 -0.003143 -0.000540 4.73027 13.85481 9.45190 0.003879 0.000792 -0.002754 4.73027 2.20079 9.45190 0.003879 -0.000792 -0.002754 9.55377 6.41977 17.01478 -0.010972 -0.000927 0.006233 9.55377 9.63583 17.01478 -0.010972 0.000927 0.006233 6.09459 14.26163 8.84145 0.002280 0.001259 -0.002964 6.09459 1.79397 8.84145 0.002280 -0.001259 -0.002964 6.98298 2.31430 17.44110 0.008249 -0.009686 0.026065 6.98298 13.74130 17.44110 0.008249 0.009686 0.026065 9.44788 9.95375 9.16404 0.003975 0.000800 0.008404 9.44788 6.10185 9.16404 0.003975 -0.000800 0.008404 5.89187 1.59654 16.56120 0.030428 0.001995 -0.000871 5.89187 14.45906 16.56120 0.030428 -0.001995 -0.000871 1.30842 9.77307 8.66590 -0.002584 0.011544 0.008995 1.30842 6.28253 8.66590 -0.002584 -0.011544 0.008995 9.29041 2.04815 13.90095 -0.001409 -0.010739 -0.002633 9.29041 14.00745 13.90095 -0.001409 0.010739 -0.002633 7.10838 2.21211 1.70294 -0.002640 -0.004271 0.006281 7.10838 13.84349 1.70294 -0.002640 0.004271 0.006281 6.19665 10.05052 11.98133 0.005295 0.003717 -0.015078 6.19665 6.00508 11.98133 0.005295 -0.003717 -0.015078 0.09179 3.21895 14.87413 0.000748 0.005194 0.015546 0.09179 12.83665 14.87413 0.000748 -0.005194 0.015546 6.70918 3.74957 1.40293 0.004535 -0.000422 -0.003893 6.70918 12.30603 1.40293 0.004535 0.000422 -0.003893 5.98785 11.27979 11.04932 -0.004032 -0.006139 -0.012725 5.98785 4.77581 11.04932 -0.004032 0.006139 -0.012725 5.70603 0.00000 3.81631 0.003578 0.000000 -0.031002 1.20125 0.00000 11.87323 0.005897 0.000000 -0.000810 4.67149 8.02780 13.77831 -0.000641 0.000000 0.000832 4.37741 0.00000 4.66762 -0.018508 0.000000 0.001006 2.64683 0.00000 11.12837 -0.004162 0.000000 -0.018055 3.31793 8.02780 14.60943 -0.002764 0.000000 -0.009369 8.02633 8.02780 1.52299 -0.012417 0.000000 0.007027 4.50160 8.02780 4.03643 -0.005529 0.000000 0.004989 5.53383 13.16015 4.36016 0.001169 -0.005615 0.001388 5.53383 2.89545 4.36016 0.001169 0.005615 0.001388 9.58372 0.00000 4.07037 0.007482 0.000000 -0.006529 7.06935 0.00000 11.85838 0.011789 0.000000 0.010514 8.43907 8.02780 14.25668 0.007179 0.000000 -0.012568 3.37583 0.00000 14.13473 -0.002789 0.000000 -0.003985 3.40972 0.00000 1.27247 -0.010007 0.000000 -0.006780 2.39765 8.02780 11.67935 -0.009776 0.000000 -0.005552 4.42540 4.98852 14.23733 0.002598 -0.001443 0.008258 4.42540 11.06708 14.23733 0.002598 0.001443 0.008258 2.75127 5.04654 2.01229 0.003464 0.001629 -0.000913 2.75127 11.00906 2.01229 0.003464 -0.001629 -0.000913 1.63506 12.85411 12.02577 -0.008577 0.001059 0.003213 1.63506 3.20149 12.02577 -0.008577 -0.001059 0.003213 1.23733 8.02780 3.36684 -0.003653 0.000000 0.005451 7.46875 8.02780 4.96857 0.010697 0.000000 -0.020113 2.70879 14.12820 3.67986 -0.000656 0.003541 0.004807 2.70879 1.92740 3.67986 -0.000656 -0.003541 0.004807 0.17656 0.00000 13.53680 -0.009085 0.000000 0.000022 6.47305 0.00000 1.95973 -0.001849 0.000000 0.008995 5.65248 8.02780 11.91155 -0.014993 0.000000 0.006923 6.39040 0.00000 14.96418 -0.004180 0.000000 -0.000747 0.40060 0.00000 0.96116 0.005160 0.000000 -0.006831 8.96856 8.02780 10.36487 0.015273 0.000000 -0.014447 1.54859 6.22790 14.06276 -0.001235 -0.001268 -0.007149 1.54859 9.82770 14.06276 -0.001235 0.001268 -0.007149 5.60901 5.91871 1.29497 -0.005122 0.007938 -0.012959 5.60901 10.13689 1.29497 -0.005122 -0.007938 -0.012959 4.40323 14.24781 11.42092 -0.000295 0.005530 0.010663 4.40323 1.80779 11.42092 -0.000295 -0.005530 0.010663 ----------------------------------------------------------------------------------- total drift: -0.069360 0.000000 -0.047905 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1457741416 eV energy without entropy= -1367.1123922937 energy(sigma->0) = -1367.12908322 d Force = 0.1577040E-02[ 0.111E-02, 0.204E-02] d Energy = 0.1582605E-02-0.557E-05 d Force =-0.3682084E+01[-0.368E+01,-0.369E+01] d Ewald =-0.3682087E+01 0.236E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001583 1 .order -0.001577 -0.002042 -0.001112 (g-gl).g = 0.834E-02 g.g = 0.896E-02 gl.gl = 0.120E-01 g(Force) = 0.896E-02 g(Stress)= 0.000E+00 ortho =-0.366E-04 gamma = 0.69630 trial = 0.22861 opt step = 0.50199 (harmonic = 0.50199) maximal distance =0.01278014 next E = -1367.146433 (d E = -0.00224) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5971787E-03 (-0.7775222E-01) number of electron 1119.9999997 magnetization augmentation part 69.9755805 magnetization free energy = -0.134541857189E+04 energy without entropy= -0.134538687247E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.3821301E-02 (-0.1946129E-02) number of electron 1119.9999997 magnetization augmentation part 69.9073728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2375 0.2375 free energy = -0.134542239319E+04 energy without entropy= -0.134537864712E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1256742E-02 (-0.3464050E-03) number of electron 1119.9999997 magnetization augmentation part 70.0015633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5805 1.0260 0.1349 free energy = -0.134542113644E+04 energy without entropy= -0.134539572390E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.1004354E-02 (-0.3845522E-04) number of electron 1119.9999997 magnetization augmentation part 69.9706975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9500 1.7395 0.9746 0.1358 free energy = -0.134542013209E+04 energy without entropy= -0.134538736814E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.1119718E-03 (-0.2156649E-03) number of electron 1119.9999997 magnetization augmentation part 69.9663156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9215 2.2255 0.9725 0.1360 0.3519 free energy = -0.134542024406E+04 energy without entropy= -0.134538647278E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1092006E-03 (-0.7914210E-04) number of electron 1119.9999997 magnetization augmentation part 69.9647196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9539 2.3498 0.9420 0.9420 0.1359 0.3997 free energy = -0.134542013486E+04 energy without entropy= -0.134538611909E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.9202602E-05 (-0.7476518E-05) number of electron 1119.9999997 magnetization augmentation part 69.9647196 magnetization free energy = -0.134542012566E+04 energy without entropy= -0.134538671577E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1063 2 -39.9501 3 -39.8742 4 -39.8742 5 -44.3219 6 -44.3219 7 -42.9917 8 -42.9917 9 -42.9002 10 -42.9186 11 -41.4658 12 -41.4658 13 -39.9428 14 -39.9428 15 -42.8009 16 -42.8009 17 -94.8945 18 -94.8945 19 -94.9185 20 -94.9185 21 -99.5686 22 -99.5686 23 -99.0615 24 -99.0615 25 -96.5165 26 -96.5165 27 -98.3761 28 -98.3761 29 -96.1713 30 -96.1713 31 -98.2168 32 -98.2168 33 -74.7441 34 -74.7441 35 -74.6994 36 -74.6994 37 -74.6577 38 -74.6577 39 -74.7642 40 -74.7642 41 -74.8667 42 -74.8667 43 -74.6254 44 -74.6254 45 -74.0747 46 -74.0747 47 -74.0630 48 -74.0630 49 -76.1753 50 -75.8258 51 -75.8258 52 -76.0963 53 -76.0963 54 -78.6392 55 -78.6392 56 -79.0540 57 -79.0540 58 -78.9833 59 -78.9833 60 -79.1900 61 -79.1900 62 -78.6619 63 -78.6619 64 -78.6865 65 -78.6865 66 -79.4023 67 -79.4023 68 -78.5354 69 -78.5354 70 -79.3515 71 -80.3257 72 -80.3257 73 -79.3206 74 -79.3206 75 -79.3538 76 -79.3538 77 -80.0111 78 -80.0111 79 -79.2797 80 -75.7170 81 -75.7170 82 -77.8445 83 -77.8445 84 -75.9630 85 -75.9630 86 -77.9210 87 -77.9210 88 -75.9548 89 -75.9548 90 -77.9683 91 -77.9683 92 -76.1706 93 -76.1706 94 -78.1176 95 -78.1176 96 -75.7192 97 -75.7192 98 -78.0519 99 -78.0519 100 -75.8515 101 -75.8515 102 -77.9145 103 -77.9145 104 -76.3082 105 -76.3082 106 -77.7353 107 -77.7353 108 -75.6558 109 -75.6558 110 -77.4250 111 -77.4250 112 -76.6826 113 -78.5015 114 -79.0006 115 -78.2311 116 -76.2295 117 -76.4584 118 -77.5528 119 -77.5528 120 -80.2295 121 -80.2295 122 -77.7179 123 -77.7179 124 -76.3315 125 -76.3315 126 -78.1854 127 -78.1854 128 -76.5224 129 -76.5224 130 -78.8279 131 -78.8279 132 -77.1687 133 -77.1687 134 -80.6320 135 -80.6320 136 -77.8146 137 -77.8146 138 -79.6620 139 -77.7855 140 -77.2248 141 -40.0316 142 -40.1409 143 -39.3250 144 -39.3250 145 -39.2615 146 -39.2615 147 -39.7989 148 -39.7989 149 -39.0283 150 -39.0283 151 -43.2771 152 -43.1483 153 -43.2633 154 -43.2633 155 -43.5408 156 -43.5408 157 -43.1118 158 -43.1118 159 -42.9120 160 -42.9120 161 -42.9938 162 -42.9938 163 -43.1178 164 -43.1178 165 -43.5790 166 -43.5790 167 -42.7938 168 -42.7938 169 -43.0852 170 -43.1627 171 -40.5489 172 -41.6109 173 -40.5647 174 -42.5132 175 -42.5968 176 -40.7663 177 -39.8485 178 -40.2705 179 -42.9034 180 -42.5494 181 -40.1820 182 -40.3577 183 -40.8868 184 -40.8868 185 -43.2015 186 -43.2015 187 -40.6251 188 -40.6251 189 -40.9421 190 -40.9421 191 -43.3670 192 -43.3670 193 -41.4857 194 -41.4857 195 -40.0308 196 -40.0308 197 -41.1984 198 -41.1984 199 -39.9065 200 -39.9065 201 -41.8307 202 -41.8307 203 -40.0582 204 -40.0582 205 -42.3041 206 -42.3041 207 -40.3270 208 -40.3270 209 -42.0773 210 -42.0773 211 -40.7865 212 -40.7865 213 -43.8729 214 -43.8729 215 -41.2264 216 -41.2264 217 -39.9710 218 -39.9710 219 -44.1005 220 -44.1005 221 -41.4986 222 -41.4986 223 -42.9434 224 -40.9610 225 -40.9730 226 -43.5161 227 -41.4321 228 -40.9286 229 -41.1447 230 -39.9929 231 -39.8363 232 -39.8363 233 -40.1033 234 -38.1403 235 -37.5212 236 -37.0463 237 -40.5440 238 -37.9749 239 -37.0396 240 -37.0396 241 -40.6129 242 -40.6129 243 -37.6387 244 -37.6387 245 -98.6258 246 -98.2759 247 -98.1439 248 -98.1439 249 -96.0573 250 -98.1331 251 -96.4528 252 -95.6916 253 -97.4482 254 -96.4006 255 -95.5233 256 -95.5233 257 -98.1876 258 -98.1876 259 -95.9156 260 -95.9156 E-fermi : -0.6573 XC(G=0): -5.2752 alpha+bet : -4.4302 Fermi energy: 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3.73817 8.02780 0.71573 -0.011713 0.000000 -0.000251 0.22605 0.00000 16.05007 -0.018119 0.000000 -0.037714 5.50283 8.02780 9.80998 0.002504 0.000000 -0.002196 9.09662 0.00000 17.44355 0.020389 0.000000 -0.013840 6.41459 8.02780 8.55056 -0.000571 0.000000 -0.006457 6.22075 0.00000 6.28871 0.002261 0.000000 -0.000169 1.07944 0.00000 9.62663 0.000378 0.000000 0.013506 4.95546 8.02780 16.31521 0.003715 0.000000 0.006223 9.05631 8.02780 19.85699 -0.008033 0.000000 0.007977 5.74354 0.00000 7.76357 -0.008321 0.000000 0.014431 1.59494 0.00000 8.13925 -0.016779 0.000000 0.001600 4.43566 8.02780 17.79863 0.013444 0.000000 -0.013149 0.32883 8.02780 18.55986 0.000908 0.000000 0.001761 5.63039 2.49144 12.89360 -0.004958 -0.000818 0.004218 5.63039 13.56416 12.89360 -0.004958 0.000818 0.004218 1.32481 2.60370 2.52016 -0.004822 -0.005969 0.006610 1.32481 13.45190 2.52016 -0.004822 0.005969 0.006610 0.26792 10.38542 12.77662 0.002460 -0.005495 0.011755 0.26792 5.67018 12.77662 0.002460 0.005495 0.011755 6.40584 1.96920 14.17682 -0.006272 -0.000849 0.006431 6.40584 14.08640 14.17682 -0.006272 0.000849 0.006431 0.31794 2.14157 1.41475 -0.006194 -0.009907 -0.006391 0.31794 13.91403 1.41475 -0.006194 0.009907 -0.006391 8.90540 9.96780 11.57369 -0.004997 -0.004112 0.000749 8.90540 6.08780 11.57369 -0.004997 0.004112 0.000749 1.26858 5.95175 16.31784 -0.002546 0.006266 0.010293 1.26858 10.10385 16.31784 -0.002546 -0.006266 0.010293 4.73012 13.85461 9.45192 -0.001330 0.003455 0.011957 4.73012 2.20099 9.45192 -0.001330 -0.003455 0.011957 9.55388 6.42107 17.01440 -0.010687 -0.003467 0.004341 9.55388 9.63453 17.01440 -0.010687 0.003467 0.004341 6.09462 14.26195 8.84110 -0.010173 -0.004472 -0.001273 6.09462 1.79365 8.84110 -0.010173 0.004472 -0.001273 6.98450 2.31340 17.44806 0.014500 -0.011745 0.022279 6.98450 13.74220 17.44806 0.014500 0.011745 0.022279 9.44802 9.95430 9.16416 0.007735 0.003588 0.000464 9.44802 6.10130 9.16416 0.007735 -0.003588 0.000464 5.89802 1.59554 16.56209 0.031029 -0.001356 -0.007759 5.89802 14.46006 16.56209 0.031029 0.001356 -0.007759 1.30807 9.77361 8.66546 0.002238 0.007892 0.007969 1.30807 6.28199 8.66546 0.002238 -0.007892 0.007969 9.29043 2.04822 13.90136 -0.002270 -0.012025 -0.004990 9.29043 14.00738 13.90136 -0.002270 0.012025 -0.004990 7.10769 2.21167 1.70336 0.001656 0.007535 0.012169 7.10769 13.84393 1.70336 0.001656 -0.007535 0.012169 6.19686 10.05043 11.98177 0.006063 0.021784 -0.019122 6.19686 6.00517 11.98177 0.006063 -0.021784 -0.019122 0.09156 3.21891 14.87432 -0.001346 0.007937 0.013100 0.09156 12.83669 14.87432 -0.001346 -0.007937 0.013100 6.70818 3.74930 1.40313 0.023840 -0.015935 0.016227 6.70818 12.30630 1.40313 0.023840 0.015935 0.016227 5.98761 11.28008 11.04979 -0.010927 -0.002608 -0.030823 5.98761 4.77552 11.04979 -0.010927 0.002608 -0.030823 5.70543 0.00000 3.81664 -0.006442 0.000000 -0.001335 1.20112 0.00000 11.87393 0.007266 0.000000 0.002698 4.67225 8.02780 13.77793 -0.001120 0.000000 0.003607 4.37640 0.00000 4.66819 -0.013154 0.000000 0.003032 2.64681 0.00000 11.12915 0.008689 0.000000 -0.014540 3.31822 8.02780 14.60826 0.002943 0.000000 -0.008025 8.02721 8.02780 1.52288 -0.011170 0.000000 0.008090 4.50249 8.02780 4.03656 -0.006281 0.000000 0.003047 5.53347 13.16079 4.36073 0.001920 -0.004947 0.001210 5.53347 2.89481 4.36073 0.001920 0.004947 0.001210 9.58319 0.00000 4.07046 0.007310 0.000000 -0.005507 7.06907 0.00000 11.85877 0.011908 0.000000 0.011148 8.43922 8.02780 14.25740 0.008863 0.000000 -0.014287 3.37580 0.00000 14.13495 -0.002646 0.000000 -0.006026 3.41028 0.00000 1.27322 -0.012709 0.000000 -0.007230 2.39788 8.02780 11.67864 -0.009533 0.000000 -0.004865 4.42523 4.98833 14.23705 0.003911 -0.001283 0.008135 4.42523 11.06727 14.23705 0.003911 0.001283 0.008135 2.75086 5.04716 2.01219 0.003456 0.002341 -0.000742 2.75086 11.00844 2.01219 0.003456 -0.002341 -0.000742 1.63527 12.85382 12.02528 -0.009443 0.001457 0.003362 1.63527 3.20178 12.02528 -0.009443 -0.001457 0.003362 1.23770 8.02780 3.36717 -0.003933 0.000000 0.004693 7.46907 8.02780 4.96759 0.010776 0.000000 -0.020189 2.70824 14.12810 3.68002 -0.000998 0.003182 0.004540 2.70824 1.92750 3.68002 -0.000998 -0.003182 0.004540 0.17655 0.00000 13.53763 -0.009871 0.000000 -0.000624 6.47282 0.00000 1.96050 -0.001824 0.000000 0.011230 5.65340 8.02780 11.91060 -0.016276 0.000000 0.009004 6.39039 0.00000 14.96488 -0.002328 0.000000 -0.000366 0.40027 0.00000 0.96134 0.006173 0.000000 -0.006710 8.96948 8.02780 10.36435 0.014869 0.000000 -0.014513 1.54877 6.22776 14.06201 -0.000953 -0.000936 -0.005448 1.54877 9.82784 14.06201 -0.000953 0.000936 -0.005448 5.60923 5.91901 1.29517 -0.004682 0.007170 -0.012780 5.60923 10.13659 1.29517 -0.004682 -0.007170 -0.012780 4.40379 14.24730 11.42070 -0.001892 0.007117 0.013125 4.40379 1.80830 11.42070 -0.001892 -0.007117 0.013125 ----------------------------------------------------------------------------------- total drift: -0.065774 0.000000 -0.044349 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1464493258 eV energy without entropy= -1367.1130394326 energy(sigma->0) = -1367.12974438 d Force = 0.6714947E-03[ 0.132E-04, 0.133E-02] d Energy = 0.6751842E-03-0.369E-05 d Force =-0.4385284E+01[-0.438E+01,-0.439E+01] d Ewald =-0.4385284E+01 0.541E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6637917E-03 (-0.5076045E-01) number of electron 1119.9999996 magnetization augmentation part 69.9669929 magnetization free energy = -0.134542079865E+04 energy without entropy= -0.134538715410E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1088559E-02 (-0.1161948E-02) number of electron 1119.9999996 magnetization augmentation part 69.9717803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9569 0.9569 free energy = -0.134542188721E+04 energy without entropy= -0.134538921749E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2198666E-03 (-0.3278663E-04) number of electron 1119.9999996 magnetization augmentation part 69.9472154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6015 1.0034 0.1996 free energy = -0.134542210708E+04 energy without entropy= -0.134538459260E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.2394631E-03 (-0.2066825E-04) number of electron 1119.9999996 magnetization augmentation part 69.9764152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9737 1.8338 0.9537 0.1336 free energy = -0.134542186762E+04 energy without entropy= -0.134539019910E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2555481E-04 (-0.5239080E-04) number of electron 1119.9999996 magnetization augmentation part 69.9698260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9363 2.1634 0.9607 0.4866 0.1344 free energy = -0.134542184206E+04 energy without entropy= -0.134538868474E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1923493E-04 (-0.3566699E-04) number of electron 1119.9999996 magnetization augmentation part 69.9691061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9414 2.2630 0.9572 0.9572 0.1342 0.3954 free energy = -0.134542182283E+04 energy without entropy= -0.134538858344E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.2872956E-05 (-0.3714990E-05) number of electron 1119.9999996 magnetization augmentation part 69.9691061 magnetization free energy = -0.134542181995E+04 energy without entropy= -0.134538841677E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1080 2 -39.9504 3 -39.8784 4 -39.8784 5 -44.3227 6 -44.3227 7 -42.9924 8 -42.9924 9 -42.9014 10 -42.9197 11 -41.4659 12 -41.4659 13 -39.9454 14 -39.9454 15 -42.8023 16 -42.8023 17 -94.8960 18 -94.8960 19 -94.9195 20 -94.9195 21 -99.5694 22 -99.5694 23 -99.0623 24 -99.0623 25 -96.5176 26 -96.5176 27 -98.3766 28 -98.3766 29 -96.1738 30 -96.1738 31 -98.2171 32 -98.2171 33 -74.7490 34 -74.7490 35 -74.7075 36 -74.7075 37 -74.6566 38 -74.6566 39 -74.7688 40 -74.7688 41 -74.8699 42 -74.8699 43 -74.6278 44 -74.6278 45 -74.0690 46 -74.0690 47 -74.0580 48 -74.0580 49 -76.1764 50 -75.8271 51 -75.8271 52 -76.0970 53 -76.0970 54 -78.6424 55 -78.6424 56 -79.0516 57 -79.0516 58 -78.9851 59 -78.9851 60 -79.1895 61 -79.1895 62 -78.6633 63 -78.6633 64 -78.6864 65 -78.6864 66 -79.4071 67 -79.4071 68 -78.5333 69 -78.5333 70 -79.3507 71 -80.3256 72 -80.3256 73 -79.3214 74 -79.3214 75 -79.3538 76 -79.3538 77 -80.0095 78 -80.0095 79 -79.2784 80 -75.7192 81 -75.7192 82 -77.8458 83 -77.8458 84 -75.9674 85 -75.9674 86 -77.9236 87 -77.9236 88 -75.9551 89 -75.9551 90 -77.9672 91 -77.9672 92 -76.1702 93 -76.1702 94 -78.1177 95 -78.1177 96 -75.7226 97 -75.7226 98 -78.0516 99 -78.0516 100 -75.8527 101 -75.8527 102 -77.9146 103 -77.9146 104 -76.3077 105 -76.3077 106 -77.7360 107 -77.7360 108 -75.6581 109 -75.6581 110 -77.4263 111 -77.4263 112 -76.6847 113 -78.5016 114 -79.0020 115 -78.2327 116 -76.2304 117 -76.4590 118 -77.5540 119 -77.5540 120 -80.2287 121 -80.2287 122 -77.7178 123 -77.7178 124 -76.3343 125 -76.3343 126 -78.1861 127 -78.1861 128 -76.5235 129 -76.5235 130 -78.8283 131 -78.8283 132 -77.1681 133 -77.1681 134 -80.6328 135 -80.6328 136 -77.8156 137 -77.8156 138 -79.6613 139 -77.7864 140 -77.2248 141 -40.0297 142 -40.1481 143 -39.3285 144 -39.3285 145 -39.2612 146 -39.2612 147 -39.7990 148 -39.7990 149 -39.0216 150 -39.0216 151 -43.2757 152 -43.1460 153 -43.2666 154 -43.2666 155 -43.5405 156 -43.5405 157 -43.1162 158 -43.1162 159 -42.9138 160 -42.9138 161 -42.9917 162 -42.9917 163 -43.1191 164 -43.1191 165 -43.5800 166 -43.5800 167 -42.7908 168 -42.7908 169 -43.0843 170 -43.1614 171 -40.5450 172 -41.6112 173 -40.5731 174 -42.5132 175 -42.5975 176 -40.7688 177 -39.8528 178 -40.2702 179 -42.9047 180 -42.5512 181 -40.1829 182 -40.3594 183 -40.8878 184 -40.8878 185 -43.2003 186 -43.2003 187 -40.6241 188 -40.6241 189 -40.9448 190 -40.9448 191 -43.3661 192 -43.3661 193 -41.4858 194 -41.4858 195 -40.0341 196 -40.0341 197 -41.2013 198 -41.2013 199 -39.9081 200 -39.9081 201 -41.8323 202 -41.8323 203 -40.0544 204 -40.0544 205 -42.3035 206 -42.3035 207 -40.3318 208 -40.3318 209 -42.0778 210 -42.0778 211 -40.7845 212 -40.7845 213 -43.8725 214 -43.8725 215 -41.2296 216 -41.2296 217 -39.9694 218 -39.9694 219 -44.1033 220 -44.1033 221 -41.4947 222 -41.4947 223 -42.9367 224 -40.9640 225 -40.9735 226 -43.5111 227 -41.4316 228 -40.9279 229 -41.1426 230 -39.9903 231 -39.8371 232 -39.8371 233 -40.1041 234 -38.1414 235 -37.5209 236 -37.0468 237 -40.5439 238 -37.9746 239 -37.0404 240 -37.0404 241 -40.6109 242 -40.6109 243 -37.6391 244 -37.6391 245 -98.6232 246 -98.2754 247 -98.1437 248 -98.1437 249 -96.0576 250 -98.1354 251 -96.4514 252 -95.6945 253 -97.4479 254 -96.3997 255 -95.5236 256 -95.5236 257 -98.1844 258 -98.1844 259 -95.9168 260 -95.9168 E-fermi : -0.6563 XC(G=0): -5.2812 alpha+bet : -4.4302 Fermi energy: -0.6562641696 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8411 2.00000 2 -33.3248 2.00000 3 -33.3247 2.00000 4 -33.2543 2.00000 5 -32.8190 2.00000 6 -32.7163 2.00000 7 -32.5767 2.00000 8 -32.5764 2.00000 9 -30.8590 2.00000 10 -30.7057 2.00000 11 -30.3658 2.00000 12 -30.3658 2.00000 13 -30.2465 2.00000 14 -29.7857 2.00000 15 -29.7747 2.00000 16 -29.7746 2.00000 17 -28.0125 2.00000 18 -28.0052 2.00000 19 -27.4102 2.00000 20 -27.4048 2.00000 21 -26.7549 2.00000 22 -26.7492 2.00000 23 -26.6287 2.00000 24 -26.6231 2.00000 25 -25.1920 2.00000 26 -25.1910 2.00000 27 -24.9025 2.00000 28 -24.8958 2.00000 29 -24.8521 2.00000 30 -24.8485 2.00000 31 -24.7741 2.00000 32 -24.7721 2.00000 33 -24.5646 2.00000 34 -24.5616 2.00000 35 -24.5348 2.00000 36 -24.5288 2.00000 37 -24.3338 2.00000 38 -24.1439 2.00000 39 -24.1170 2.00000 40 -24.0947 2.00000 41 -24.0406 2.00000 42 -24.0356 2.00000 43 -23.9320 2.00000 44 -23.8372 2.00000 45 -23.8167 2.00000 46 -23.8071 2.00000 47 -23.7971 2.00000 48 -23.7602 2.00000 49 -23.6764 2.00000 50 -23.6540 2.00000 51 -23.4950 2.00000 52 -23.4755 2.00000 53 -23.3215 2.00000 54 -23.3008 2.00000 55 -23.2947 2.00000 56 -23.2834 2.00000 57 -23.2774 2.00000 58 -23.2723 2.00000 59 -23.1993 2.00000 60 -23.1955 2.00000 61 -23.1400 2.00000 62 -23.0937 2.00000 63 -23.0897 2.00000 64 -23.0064 2.00000 65 -22.9275 2.00000 66 -22.9116 2.00000 67 -22.6394 2.00000 68 -22.6361 2.00000 69 -22.6038 2.00000 70 -22.5951 2.00000 71 -22.5235 2.00000 72 -22.5206 2.00000 73 -22.4786 2.00000 74 -22.4474 2.00000 75 -22.4414 2.00000 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5.60293 7.31009 -0.001557 0.000340 -0.003970 6.82448 9.67786 6.63386 0.001694 -0.002680 -0.005243 6.82448 6.37774 6.63386 0.001694 0.002680 -0.005243 0.71513 10.06806 3.90139 0.008960 0.002156 0.014774 0.71513 5.98754 3.90139 0.008960 -0.002156 0.014774 1.26936 11.20718 4.83660 -0.004026 -0.010070 0.003717 1.26936 4.84842 4.83660 -0.004026 0.010070 0.003717 2.44919 8.02780 1.63948 -0.000906 0.000000 0.007962 3.73803 8.02780 0.71583 -0.010062 0.000000 -0.000854 0.22370 0.00000 16.05107 -0.012577 0.000000 -0.017478 5.50249 8.02780 9.80916 0.002244 0.000000 -0.000727 9.09511 0.00000 17.44453 -0.001046 0.000000 0.000489 6.41474 8.02780 8.55030 -0.001579 0.000000 -0.007140 6.22050 0.00000 6.28937 0.003461 0.000000 0.000643 1.07915 0.00000 9.62708 0.000329 0.000000 0.015190 4.95496 8.02780 16.31529 0.001436 0.000000 -0.007828 9.05572 8.02780 19.85696 -0.007117 0.000000 0.006123 5.74366 0.00000 7.76418 -0.008417 0.000000 0.015331 1.59486 0.00000 8.13996 -0.013825 0.000000 -0.001097 4.43544 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0.002881 9.55381 9.63356 17.01416 -0.006689 0.006403 0.002881 6.09450 14.26214 8.84080 -0.009233 -0.002905 0.002875 6.09450 1.79346 8.84080 -0.009233 0.002905 0.002875 6.98590 2.31252 17.45383 0.003908 -0.016623 0.018639 6.98590 13.74308 17.45383 0.003908 0.016623 0.018639 9.44823 9.95478 9.16426 0.006767 0.003831 -0.002228 9.44823 6.10082 9.16426 0.006767 -0.003831 -0.002228 5.90327 1.59474 16.56269 0.029590 -0.009224 -0.019969 5.90327 14.46086 16.56269 0.029590 0.009224 -0.019969 1.30783 9.77415 8.66522 0.003660 0.005018 0.005857 1.30783 6.28145 8.66522 0.003660 -0.005018 0.005857 9.29042 2.04811 13.90161 -0.002519 -0.006667 -0.004815 9.29042 14.00749 13.90161 -0.002519 0.006667 -0.004815 7.10717 2.21142 1.70386 0.002386 0.010812 0.013129 7.10717 13.84418 1.70386 0.002386 -0.010812 0.013129 6.19711 10.05065 11.98186 0.004174 0.011190 -0.018750 6.19711 6.00495 11.98186 0.004174 -0.011190 -0.018750 0.09136 3.21899 14.87464 -0.003163 0.007805 0.008361 0.09136 12.83661 14.87464 -0.003163 -0.007805 0.008361 6.70771 3.74886 1.40350 0.017991 -0.008424 0.009997 6.70771 12.30674 1.40350 0.017991 0.008424 0.009997 5.98727 11.28028 11.04974 -0.004471 -0.008513 -0.012879 5.98727 4.77532 11.04974 -0.004471 0.008513 -0.012879 5.70487 0.00000 3.81687 -0.012935 0.000000 0.018975 1.20112 0.00000 11.87452 0.005141 0.000000 0.009129 4.67284 8.02780 13.77768 0.000388 0.000000 0.001159 4.37543 0.00000 4.66868 0.003446 0.000000 0.005488 2.64692 0.00000 11.12956 0.000272 0.000000 -0.014345 3.31849 8.02780 14.60723 0.005895 0.000000 -0.006838 8.02775 8.02780 1.52291 -0.011590 0.000000 0.007741 4.50310 8.02780 4.03670 -0.006719 0.000000 0.000510 5.53320 13.16123 4.36120 0.000784 -0.004707 0.001236 5.53320 2.89437 4.36120 0.000784 0.004707 0.001236 9.58288 0.00000 4.07045 0.009041 0.000000 -0.005681 7.06901 0.00000 11.85922 0.012594 0.000000 0.010712 8.43945 8.02780 14.25777 0.008995 0.000000 -0.014419 3.37575 0.00000 14.13504 -0.002304 0.000000 -0.008087 3.41055 0.00000 1.27370 -0.015285 0.000000 -0.008305 2.39794 8.02780 11.67802 -0.009237 0.000000 -0.004539 4.42515 4.98816 14.23693 0.004520 -0.000628 0.008570 4.42515 11.06744 14.23693 0.004520 0.000628 0.008570 2.75059 5.04768 2.01209 0.003667 0.002629 -0.001551 2.75059 11.00792 2.01209 0.003667 -0.002629 -0.001551 1.63531 12.85361 12.02493 -0.009793 0.001668 0.003987 1.63531 3.20199 12.02493 -0.009793 -0.001668 0.003987 1.23795 8.02780 3.36749 -0.004079 0.000000 0.003980 7.46947 8.02780 4.96654 0.011574 0.000000 -0.017535 2.70779 14.12807 3.68020 -0.000788 0.003229 0.004329 2.70779 1.92753 3.68020 -0.000788 -0.003229 0.004329 0.17641 0.00000 13.53827 -0.010447 0.000000 -0.000991 6.47261 0.00000 1.96125 -0.001796 0.000000 0.012297 5.65389 8.02780 11.90997 -0.016629 0.000000 0.008601 6.39036 0.00000 14.96544 -0.002384 0.000000 -0.000433 0.40009 0.00000 0.96140 0.006659 0.000000 -0.006480 8.97041 8.02780 10.36375 0.012920 0.000000 -0.012634 1.54890 6.22764 14.06134 -0.000918 -0.000458 -0.004248 1.54890 9.82796 14.06134 -0.000918 0.000458 -0.004248 5.60934 5.91935 1.29515 -0.005978 0.006885 -0.013277 5.60934 10.13625 1.29515 -0.005978 -0.006885 -0.013277 4.40421 14.24700 11.42071 -0.001771 0.007955 0.014473 4.40421 1.80860 11.42071 -0.001771 -0.007955 0.014473 ----------------------------------------------------------------------------------- total drift: -0.057323 0.000000 -0.040377 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1480017545 eV energy without entropy= -1367.1145985691 energy(sigma->0) = -1367.13130016 d Force = 0.1550503E-02[ 0.115E-02, 0.196E-02] d Energy = 0.1552429E-02-0.193E-05 d Force = 0.1612990E+01[ 0.162E+01, 0.161E+01] d Ewald = 0.1612992E+01-0.146E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001552 1 .order -0.001551 -0.001956 -0.001145 (g-gl).g = 0.680E-02 g.g = 0.687E-02 gl.gl = 0.896E-02 g(Force) = 0.687E-02 g(Stress)= 0.000E+00 ortho = 0.482E-04 gamma = 0.75880 trial = 0.28329 opt step = 0.68376 (harmonic = 0.68376) maximal distance =0.01394396 next E = -1367.148809 (d E = -0.00236) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1001042E-02 (-0.1013235E+00) number of electron 1119.9999995 magnetization augmentation part 69.9662386 magnetization free energy = -0.134542082178E+04 energy without entropy= -0.134538685426E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2205351E-02 (-0.2303843E-02) number of electron 1119.9999995 magnetization augmentation part 69.9789066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8851 0.8851 free energy = -0.134542302714E+04 energy without entropy= -0.134539169720E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1775777E-02 (-0.1006779E-03) number of electron 1119.9999995 magnetization augmentation part 69.9120070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5745 1.0093 0.1396 free energy = -0.134542480291E+04 energy without entropy= -0.134538136742E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1973147E-02 (-0.1139639E-03) number of electron 1119.9999995 magnetization augmentation part 69.9748094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9658 1.8224 0.9504 0.1244 free energy = -0.134542282977E+04 energy without entropy= -0.134539068253E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5750412E-04 (-0.1343062E-03) number of electron 1119.9999995 magnetization augmentation part 69.9714828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9320 2.1929 0.9625 0.1247 0.4478 free energy = -0.134542288727E+04 energy without entropy= -0.134538978854E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.5683579E-04 (-0.7595832E-04) number of electron 1119.9999995 magnetization augmentation part 69.9697742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9430 2.2497 0.9699 0.9699 0.1246 0.4007 free energy = -0.134542283043E+04 energy without entropy= -0.134538951262E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.3931214E-05 (-0.6821105E-05) number of electron 1119.9999995 magnetization augmentation part 69.9697742 magnetization free energy = -0.134542282650E+04 energy without entropy= -0.134538942277E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1109 2 -39.9514 3 -39.8849 4 -39.8849 5 -44.3243 6 -44.3243 7 -42.9942 8 -42.9942 9 -42.9033 10 -42.9220 11 -41.4668 12 -41.4668 13 -39.9498 14 -39.9498 15 -42.8052 16 -42.8052 17 -94.8972 18 -94.8972 19 -94.9208 20 -94.9208 21 -99.5709 22 -99.5709 23 -99.0641 24 -99.0641 25 -96.5203 26 -96.5203 27 -98.3778 28 -98.3778 29 -96.1787 30 -96.1787 31 -98.2182 32 -98.2182 33 -74.7560 34 -74.7560 35 -74.7191 36 -74.7191 37 -74.6556 38 -74.6556 39 -74.7752 40 -74.7752 41 -74.8742 42 -74.8742 43 -74.6311 44 -74.6311 45 -74.0613 46 -74.0613 47 -74.0505 48 -74.0505 49 -76.1784 50 -75.8295 51 -75.8295 52 -76.0983 53 -76.0983 54 -78.6473 55 -78.6473 56 -79.0487 57 -79.0487 58 -78.9880 59 -78.9880 60 -79.1893 61 -79.1893 62 -78.6657 63 -78.6657 64 -78.6866 65 -78.6866 66 -79.4142 67 -79.4142 68 -78.5307 69 -78.5307 70 -79.3502 71 -80.3257 72 -80.3257 73 -79.3230 74 -79.3230 75 -79.3546 76 -79.3546 77 -80.0076 78 -80.0076 79 -79.2762 80 -75.7233 81 -75.7233 82 -77.8485 83 -77.8485 84 -75.9744 85 -75.9744 86 -77.9280 87 -77.9280 88 -75.9563 89 -75.9563 90 -77.9661 91 -77.9661 92 -76.1707 93 -76.1707 94 -78.1183 95 -78.1183 96 -75.7284 97 -75.7284 98 -78.0522 99 -78.0522 100 -75.8554 101 -75.8554 102 -77.9155 103 -77.9155 104 -76.3077 105 -76.3077 106 -77.7376 107 -77.7376 108 -75.6622 109 -75.6622 110 -77.4289 111 -77.4289 112 -76.6883 113 -78.5024 114 -79.0042 115 -78.2352 116 -76.2323 117 -76.4602 118 -77.5566 119 -77.5566 120 -80.2276 121 -80.2276 122 -77.7184 123 -77.7184 124 -76.3391 125 -76.3391 126 -78.1876 127 -78.1876 128 -76.5255 129 -76.5255 130 -78.8297 131 -78.8297 132 -77.1679 133 -77.1679 134 -80.6340 135 -80.6340 136 -77.8179 137 -77.8179 138 -79.6605 139 -77.7882 140 -77.2255 141 -40.0277 142 -40.1589 143 -39.3343 144 -39.3343 145 -39.2617 146 -39.2617 147 -39.7994 148 -39.7994 149 -39.0121 150 -39.0121 151 -43.2744 152 -43.1436 153 -43.2717 154 -43.2717 155 -43.5403 156 -43.5403 157 -43.1230 158 -43.1230 159 -42.9167 160 -42.9167 161 -42.9895 162 -42.9895 163 -43.1216 164 -43.1216 165 -43.5819 166 -43.5819 167 -42.7867 168 -42.7867 169 -43.0823 170 -43.1593 171 -40.5400 172 -41.6125 173 -40.5858 174 -42.5137 175 -42.5990 176 -40.7726 177 -39.8595 178 -40.2700 179 -42.9066 180 -42.5541 181 -40.1852 182 -40.3624 183 -40.8898 184 -40.8898 185 -43.1988 186 -43.1988 187 -40.6235 188 -40.6235 189 -40.9496 190 -40.9496 191 -43.3648 192 -43.3648 193 -41.4869 194 -41.4869 195 -40.0397 196 -40.0397 197 -41.2057 198 -41.2057 199 -39.9109 200 -39.9109 201 -41.8354 202 -41.8354 203 -40.0487 204 -40.0487 205 -42.3037 206 -42.3037 207 -40.3392 208 -40.3392 209 -42.0796 210 -42.0796 211 -40.7825 212 -40.7825 213 -43.8721 214 -43.8721 215 -41.2352 216 -41.2352 217 -39.9681 218 -39.9681 219 -44.1077 220 -44.1077 221 -41.4900 222 -41.4900 223 -42.9276 224 -40.9689 225 -40.9747 226 -43.5040 227 -41.4312 228 -40.9277 229 -41.1395 230 -39.9866 231 -39.8385 232 -39.8385 233 -40.1055 234 -38.1436 235 -37.5210 236 -37.0486 237 -40.5439 238 -37.9753 239 -37.0424 240 -37.0424 241 -40.6079 242 -40.6079 243 -37.6406 244 -37.6406 245 -98.6197 246 -98.2750 247 -98.1435 248 -98.1435 249 -96.0587 250 -98.1389 251 -96.4504 252 -95.6995 253 -97.4475 254 -96.3995 255 -95.5249 256 -95.5249 257 -98.1799 258 -98.1799 259 -95.9193 260 -95.9193 E-fermi : -0.6547 XC(G=0): -5.2824 alpha+bet : -4.4302 Fermi energy: -0.6547147594 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8380 2.00000 2 -33.3218 2.00000 3 -33.3217 2.00000 4 -33.2542 2.00000 5 -32.8204 2.00000 6 -32.7128 2.00000 7 -32.5781 2.00000 8 -32.5778 2.00000 9 -30.8611 2.00000 10 -30.7064 2.00000 11 -30.3674 2.00000 12 -30.3673 2.00000 13 -30.2467 2.00000 14 -29.7875 2.00000 15 -29.7767 2.00000 16 -29.7765 2.00000 17 -28.0154 2.00000 18 -28.0081 2.00000 19 -27.4089 2.00000 20 -27.4034 2.00000 21 -26.7577 2.00000 22 -26.7520 2.00000 23 -26.6334 2.00000 24 -26.6278 2.00000 25 -25.1941 2.00000 26 -25.1931 2.00000 27 -24.9018 2.00000 28 -24.8951 2.00000 29 -24.8540 2.00000 30 -24.8504 2.00000 31 -24.7730 2.00000 32 -24.7710 2.00000 33 -24.5631 2.00000 34 -24.5601 2.00000 35 -24.5357 2.00000 36 -24.5296 2.00000 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6.98788 13.74431 17.46200 -0.012313 0.023695 0.012807 9.44853 9.95546 9.16440 0.005771 0.004148 -0.006116 9.44853 6.10014 9.16440 0.005771 -0.004148 -0.006116 5.91070 1.59361 16.56353 0.028020 -0.019861 -0.036558 5.91070 14.46199 16.56353 0.028020 0.019861 -0.036558 1.30749 9.77491 8.66489 0.005753 0.001031 0.002820 1.30749 6.28069 8.66489 0.005753 -0.001031 0.002820 9.29041 2.04796 13.90197 -0.002781 0.000788 -0.004572 9.29041 14.00764 13.90197 -0.002781 -0.000788 -0.004572 7.10644 2.21107 1.70456 0.003566 0.015519 0.014416 7.10644 13.84453 1.70456 0.003566 -0.015519 0.014416 6.19747 10.05098 11.98198 0.001529 -0.003843 -0.018159 6.19747 6.00462 11.98198 0.001529 0.003843 -0.018159 0.09108 3.21911 14.87509 -0.005715 0.007675 0.001778 0.09108 12.83649 14.87509 -0.005715 -0.007675 0.001778 6.70705 3.74824 1.40403 0.009984 0.002171 0.001331 6.70705 12.30736 1.40403 0.009984 -0.002171 0.001331 5.98679 11.28057 11.04966 0.004402 -0.016723 0.012106 5.98679 4.77503 11.04966 0.004402 0.016723 0.012106 5.70407 0.00000 3.81721 -0.021848 0.000000 0.047441 1.20112 0.00000 11.87536 0.002281 0.000000 0.018175 4.67367 8.02780 13.77733 0.002722 0.000000 -0.002134 4.37406 0.00000 4.66938 0.026649 0.000000 0.009141 2.64706 0.00000 11.13015 -0.011720 0.000000 -0.014042 3.31886 8.02780 14.60578 0.010784 0.000000 -0.005135 8.02851 8.02780 1.52295 -0.011204 0.000000 0.006238 4.50396 8.02780 4.03690 -0.008009 0.000000 -0.003408 5.53283 13.16185 4.36186 -0.000316 -0.005469 -0.000151 5.53283 2.89375 4.36186 -0.000316 0.005469 -0.000151 9.58244 0.00000 4.07045 0.009712 0.000000 -0.005353 7.06893 0.00000 11.85987 0.013009 0.000000 0.010516 8.43979 8.02780 14.25829 0.009124 0.000000 -0.014614 3.37567 0.00000 14.13517 -0.002100 0.000000 -0.012181 3.41093 0.00000 1.27439 -0.018097 0.000000 -0.009534 2.39801 8.02780 11.67714 -0.008118 0.000000 -0.004953 4.42504 4.98792 14.23677 0.005402 0.000217 0.009255 4.42504 11.06768 14.23677 0.005402 -0.000217 0.009255 2.75020 5.04841 2.01196 0.004833 0.002577 -0.002203 2.75020 11.00719 2.01196 0.004833 -0.002577 -0.002203 1.63537 12.85332 12.02444 -0.011425 0.002570 0.004545 1.63537 3.20228 12.02444 -0.011425 -0.002570 0.004545 1.23829 8.02780 3.36795 -0.003329 0.000000 0.003415 7.47004 8.02780 4.96507 0.011096 0.000000 -0.015329 2.70716 14.12803 3.68046 -0.000523 0.003264 0.004715 2.70716 1.92757 3.68046 -0.000523 -0.003264 0.004715 0.17621 0.00000 13.53917 -0.011978 0.000000 0.000687 6.47232 0.00000 1.96232 -0.001740 0.000000 0.012752 5.65460 8.02780 11.90909 -0.017106 0.000000 0.008151 6.39031 0.00000 14.96621 -0.001847 0.000000 -0.000035 0.39984 0.00000 0.96148 0.005980 0.000000 -0.005970 8.97172 8.02780 10.36289 0.010759 0.000000 -0.012023 1.54909 6.22746 14.06040 -0.000552 0.000024 -0.003525 1.54909 9.82814 14.06040 -0.000552 -0.000024 -0.003525 5.60949 5.91983 1.29513 -0.007044 0.006534 -0.014274 5.60949 10.13577 1.29513 -0.007044 -0.006534 -0.014274 4.40480 14.24657 11.42071 -0.002886 0.008388 0.016259 4.40480 1.80903 11.42071 -0.002886 -0.008388 0.016259 ----------------------------------------------------------------------------------- total drift: -0.065419 0.000000 -0.040998 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1488085105 eV energy without entropy= -1367.1154047747 energy(sigma->0) = -1367.13210664 d Force = 0.8199473E-03[ 0.207E-04, 0.162E-02] d Energy = 0.8067560E-03 0.132E-04 d Force = 0.2307260E+01[ 0.232E+01, 0.229E+01] d Ewald = 0.2307260E+01 0.679E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8636167E-03 (-0.5092896E-01) number of electron 1119.9999994 magnetization augmentation part 69.9728652 magnetization free energy = -0.134542369405E+04 energy without entropy= -0.134539102927E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1428508E-02 (-0.1148581E-02) number of electron 1119.9999994 magnetization augmentation part 69.9454496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4387 0.4387 free energy = -0.134542512256E+04 energy without entropy= -0.134538715684E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.8037071E-03 (-0.1211598E-03) number of electron 1119.9999994 magnetization augmentation part 70.0067969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5770 1.0073 0.1468 free energy = -0.134542592627E+04 energy without entropy= -0.134540129458E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1230260E-02 (-0.4254705E-04) number of electron 1119.9999994 magnetization augmentation part 69.9716929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0689 2.0678 0.9897 0.1493 free energy = -0.134542469601E+04 energy without entropy= -0.134539176133E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3416439E-04 (-0.2949418E-04) number of electron 1119.9999994 magnetization augmentation part 69.9653746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0040 2.1139 0.1496 0.7806 0.9718 free energy = -0.134542473017E+04 energy without entropy= -0.134539058846E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.6528659E-05 (-0.3822000E-05) number of electron 1119.9999994 magnetization augmentation part 69.9653746 magnetization free energy = -0.134542472364E+04 energy without entropy= -0.134539109770E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1075 2 -39.9480 3 -39.8824 4 -39.8824 5 -44.3266 6 -44.3266 7 -42.9978 8 -42.9978 9 -42.9037 10 -42.9238 11 -41.4676 12 -41.4676 13 -39.9476 14 -39.9476 15 -42.8062 16 -42.8062 17 -94.8969 18 -94.8969 19 -94.9196 20 -94.9196 21 -99.5731 22 -99.5731 23 -99.0655 24 -99.0655 25 -96.5168 26 -96.5168 27 -98.3797 28 -98.3797 29 -96.1761 30 -96.1761 31 -98.2209 32 -98.2209 33 -74.7549 34 -74.7549 35 -74.7140 36 -74.7140 37 -74.6530 38 -74.6530 39 -74.7724 40 -74.7724 41 -74.8696 42 -74.8696 43 -74.6275 44 -74.6275 45 -74.0634 46 -74.0634 47 -74.0542 48 -74.0542 49 -76.1755 50 -75.8261 51 -75.8261 52 -76.0944 53 -76.0944 54 -78.6489 55 -78.6489 56 -79.0514 57 -79.0514 58 -78.9880 59 -78.9880 60 -79.1932 61 -79.1932 62 -78.6660 63 -78.6660 64 -78.6895 65 -78.6895 66 -79.4164 67 -79.4164 68 -78.5324 69 -78.5324 70 -79.3511 71 -80.3291 72 -80.3291 73 -79.3256 74 -79.3256 75 -79.3560 76 -79.3560 77 -80.0096 78 -80.0096 79 -79.2770 80 -75.7213 81 -75.7213 82 -77.8530 83 -77.8530 84 -75.9686 85 -75.9686 86 -77.9317 87 -77.9317 88 -75.9538 89 -75.9538 90 -77.9692 91 -77.9692 92 -76.1667 93 -76.1667 94 -78.1155 95 -78.1155 96 -75.7289 97 -75.7289 98 -78.0540 99 -78.0540 100 -75.8517 101 -75.8517 102 -77.9162 103 -77.9162 104 -76.3079 105 -76.3079 106 -77.7396 107 -77.7396 108 -75.6596 109 -75.6596 110 -77.4313 111 -77.4313 112 -76.6879 113 -78.5032 114 -79.0058 115 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-43.3630 193 -41.4868 194 -41.4868 195 -40.0414 196 -40.0414 197 -41.2021 198 -41.2021 199 -39.9110 200 -39.9110 201 -41.8361 202 -41.8361 203 -40.0450 204 -40.0450 205 -42.3070 206 -42.3070 207 -40.3303 208 -40.3303 209 -42.0810 210 -42.0810 211 -40.7804 212 -40.7804 213 -43.8787 214 -43.8787 215 -41.2369 216 -41.2369 217 -39.9655 218 -39.9655 219 -44.1136 220 -44.1136 221 -41.4926 222 -41.4926 223 -42.9355 224 -40.9676 225 -40.9743 226 -43.5080 227 -41.4321 228 -40.9296 229 -41.1395 230 -39.9865 231 -39.8407 232 -39.8407 233 -40.1077 234 -38.1438 235 -37.5204 236 -37.0481 237 -40.5456 238 -37.9749 239 -37.0423 240 -37.0423 241 -40.6084 242 -40.6084 243 -37.6410 244 -37.6410 245 -98.6211 246 -98.2776 247 -98.1449 248 -98.1449 249 -96.0579 250 -98.1403 251 -96.4504 252 -95.7026 253 -97.4494 254 -96.3995 255 -95.5243 256 -95.5243 257 -98.1787 258 -98.1787 259 -95.9212 260 -95.9212 E-fermi : -0.6550 XC(G=0): -5.2769 alpha+bet : -4.4302 Fermi energy: -0.6550476300 k-point 1 : 0.0000 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16.05358 -0.004328 0.000000 0.007912 5.50168 8.02780 9.80719 0.001286 0.000000 -0.000220 9.09113 0.00000 17.44712 -0.027391 0.000000 0.021742 6.41507 8.02780 8.54959 -0.005424 0.000000 -0.008247 6.21997 0.00000 6.29098 0.005116 0.000000 0.000074 1.07844 0.00000 9.62836 0.001297 0.000000 0.017016 4.95372 8.02780 16.31516 0.004537 0.000000 -0.013448 9.05427 8.02780 19.85693 -0.004750 0.000000 -0.002766 5.74385 0.00000 7.76586 0.002534 0.000000 0.009311 1.59456 0.00000 8.14160 -0.000751 0.000000 -0.009743 4.43504 8.02780 17.79792 -0.003442 0.000000 0.000117 0.32885 8.02780 18.56080 0.007715 0.000000 0.001728 5.62989 2.49156 12.89437 -0.002074 -0.000710 0.008603 5.62989 13.56404 12.89437 -0.002074 0.000710 0.008603 1.32430 2.60420 2.51881 -0.007802 -0.002063 0.002865 1.32430 13.45140 2.51881 -0.007802 0.002063 0.002865 0.26842 10.38636 12.77527 -0.005314 -0.005977 0.006444 0.26842 5.66924 12.77527 -0.005314 0.005977 0.006444 6.40432 1.96934 14.17835 -0.004250 -0.002487 0.008458 6.40432 14.08626 14.17835 -0.004250 0.002487 0.008458 0.31779 2.14119 1.41375 -0.004944 -0.004430 -0.006293 0.31779 13.91441 1.41375 -0.004944 0.004430 -0.006293 8.90453 9.96932 11.57227 0.000086 -0.002899 0.006594 8.90453 6.08628 11.57227 0.000086 0.002899 0.006594 1.26920 5.95051 16.31864 -0.005541 0.011555 -0.001096 1.26920 10.10509 16.31864 -0.005541 -0.011555 -0.001096 4.72960 13.85434 9.45283 0.004436 0.010155 0.015781 4.72960 2.20126 9.45283 0.004436 -0.010155 0.015781 9.55364 6.42426 17.01360 -0.000755 -0.012156 -0.000951 9.55364 9.63134 17.01360 -0.000755 0.012156 -0.000951 6.09413 14.26258 8.84020 -0.003537 0.001179 0.011393 6.09413 1.79302 8.84020 -0.003537 -0.001179 0.011393 6.98912 2.31016 17.46784 -0.001213 -0.022504 0.012355 6.98912 13.74544 17.46784 -0.001213 0.022504 0.012355 9.44881 9.95599 9.16443 -0.000455 0.001604 -0.002537 9.44881 6.09961 9.16443 -0.000455 -0.001604 -0.002537 5.91620 1.59260 16.56371 0.030473 -0.005156 -0.016356 5.91620 14.46300 16.56371 0.030473 0.005156 -0.016356 1.30731 9.77545 8.66469 0.004138 -0.001012 0.000111 1.30731 6.28015 8.66469 0.004138 0.001012 0.000111 9.29036 2.04787 13.90216 -0.001678 0.000651 -0.003048 9.29036 14.00773 13.90216 -0.001678 -0.000651 -0.003048 7.10597 2.21099 1.70521 0.000522 0.000841 0.009045 7.10597 13.84461 1.70521 0.000522 -0.000841 0.009045 6.19773 10.05116 11.98187 0.000708 -0.004883 -0.017481 6.19773 6.00444 11.98187 0.000708 0.004883 -0.017481 0.09082 3.21928 14.87543 -0.004790 0.006880 0.002428 0.09082 12.83632 14.87543 -0.004790 -0.006880 0.002428 6.70671 3.74783 1.40441 0.002801 0.008599 -0.006676 6.70671 12.30777 1.40441 0.002801 -0.008599 -0.006676 5.98651 11.28058 11.04974 0.002339 -0.014901 0.007853 5.98651 4.77502 11.04974 0.002339 0.014901 0.007853 5.70328 0.00000 3.81797 -0.017290 0.000000 0.030801 1.20115 0.00000 11.87614 0.004296 0.000000 0.013907 4.67428 8.02780 13.77706 0.002880 0.000000 -0.001511 4.37339 0.00000 4.66997 0.020538 0.000000 0.007277 2.64704 0.00000 11.13040 -0.014160 0.000000 -0.014019 3.31925 8.02780 14.60471 0.002071 0.000000 -0.004684 8.02891 8.02780 1.52304 -0.012155 0.000000 0.004837 4.50447 8.02780 4.03700 -0.010048 0.000000 -0.005631 5.53257 13.16222 4.36232 0.000199 -0.005454 0.000083 5.53257 2.89338 4.36232 0.000199 0.005454 0.000083 9.58223 0.00000 4.07039 0.009467 0.000000 -0.005485 7.06902 0.00000 11.86043 0.013776 0.000000 0.009249 8.44012 8.02780 14.25849 0.008625 0.000000 -0.013364 3.37559 0.00000 14.13513 -0.001779 0.000000 -0.012483 3.41100 0.00000 1.27476 -0.018726 0.000000 -0.009804 2.39798 8.02780 11.67647 -0.008531 0.000000 -0.004390 4.42502 4.98776 14.23677 0.004971 -0.000166 0.010679 4.42502 11.06784 14.23677 0.004971 0.000166 0.010679 2.74999 5.04895 2.01184 0.004851 0.002874 -0.003009 2.74999 11.00665 2.01184 0.004851 -0.002874 -0.003009 1.63528 12.85315 12.02415 -0.011505 0.002873 0.006099 1.63528 3.20245 12.02415 -0.011505 -0.002873 0.006099 1.23849 8.02780 3.36831 -0.003353 0.000000 0.002592 7.47056 8.02780 4.96386 0.010705 0.000000 -0.011980 2.70671 14.12804 3.68069 -0.000267 0.003002 0.004931 2.70671 1.92756 3.68069 -0.000267 -0.003002 0.004931 0.17594 0.00000 13.53981 -0.010629 0.000000 -0.000820 6.47210 0.00000 1.96321 -0.000774 0.000000 0.010516 5.65490 8.02780 11.90856 -0.017096 0.000000 0.007461 6.39025 0.00000 14.96676 -0.001773 0.000000 0.000053 0.39973 0.00000 0.96147 0.005400 0.000000 -0.006183 8.97276 8.02780 10.36216 0.009179 0.000000 -0.010568 1.54921 6.22735 14.05970 -0.000623 -0.000238 -0.003833 1.54921 9.82825 14.05970 -0.000623 0.000238 -0.003833 5.60952 5.92024 1.29496 -0.007521 0.007550 -0.015028 5.60952 10.13536 1.29496 -0.007521 -0.007550 -0.015028 4.40517 14.24637 11.42090 -0.003544 0.008592 0.015211 4.40517 1.80923 11.42090 -0.003544 -0.008592 0.015211 ----------------------------------------------------------------------------------- total drift: -0.057532 0.000000 -0.033517 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1503861947 eV energy without entropy= -1367.1167602535 energy(sigma->0) = -1367.13357322 d Force = 0.1562862E-02[ 0.121E-02, 0.192E-02] d Energy = 0.1577684E-02-0.148E-04 d Force = 0.6452073E+01[ 0.646E+01, 0.644E+01] d Ewald = 0.6452074E+01-0.308E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001578 1 .order -0.001563 -0.001918 -0.001207 (g-gl).g = 0.835E-02 g.g = 0.829E-02 gl.gl = 0.687E-02 g(Force) = 0.829E-02 g(Stress)= 0.000E+00 ortho = 0.517E-04 gamma = 1.21628 trial = 0.22978 opt step = 0.61982 (harmonic = 0.61982) maximal distance =0.01575660 next E = -1367.151396 (d E = -0.00259) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1291006E-02 (-0.1466940E+00) number of electron 1119.9999993 magnetization augmentation part 69.9759000 magnetization free energy = -0.134542343916E+04 energy without entropy= -0.134539142574E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.4123527E-02 (-0.3316633E-02) number of electron 1119.9999993 magnetization augmentation part 69.9282986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4264 0.4264 free energy = -0.134542756269E+04 energy without entropy= -0.134538671848E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2084139E-02 (-0.3881917E-03) number of electron 1119.9999993 magnetization augmentation part 70.0273538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5814 1.0090 0.1538 free energy = -0.134542964683E+04 energy without entropy= -0.134541068602E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3289393E-02 (-0.9643794E-04) number of electron 1119.9999993 magnetization augmentation part 69.9777309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0453 1.9818 0.9946 0.1593 free energy = -0.134542635744E+04 energy without entropy= -0.134539476663E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1598855E-03 (-0.1883044E-03) number of electron 1119.9999993 magnetization augmentation part 69.9575245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8956 2.0855 0.9875 0.1607 0.3489 free energy = -0.134542651732E+04 energy without entropy= -0.134539082456E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1251543E-03 (-0.7173803E-04) number of electron 1119.9999993 magnetization augmentation part 69.9620257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9221 2.2110 0.9269 0.9269 0.1602 0.3854 free energy = -0.134542639217E+04 energy without entropy= -0.134539157719E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.4091894E-04 (-0.9341169E-05) number of electron 1119.9999993 magnetization augmentation part 69.9704834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9724 2.3918 1.0332 1.0332 0.8352 0.1602 0.3807 free energy = -0.134542635125E+04 energy without entropy= -0.134539321314E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.2740751E-05 (-0.1212491E-05) number of electron 1119.9999993 magnetization augmentation part 69.9704834 magnetization free energy = -0.134542635399E+04 energy without entropy= -0.134539299423E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1005 2 -39.9413 3 -39.8767 4 -39.8767 5 -44.3299 6 -44.3299 7 -43.0038 8 -43.0038 9 -42.9034 10 -42.9261 11 -41.4683 12 -41.4683 13 -39.9429 14 -39.9429 15 -42.8072 16 -42.8072 17 -94.8954 18 -94.8954 19 -94.9180 20 -94.9180 21 -99.5758 22 -99.5758 23 -99.0675 24 -99.0675 25 -96.5106 26 -96.5106 27 -98.3820 28 -98.3820 29 -96.1719 30 -96.1719 31 -98.2244 32 -98.2244 33 -74.7525 34 -74.7525 35 -74.7065 36 -74.7065 37 -74.6500 38 -74.6500 39 -74.7685 40 -74.7685 41 -74.8634 42 -74.8634 43 -74.6230 44 -74.6230 45 -74.0706 46 -74.0706 47 -74.0611 48 -74.0611 49 -76.1712 50 -75.8200 51 -75.8200 52 -76.0852 53 -76.0852 54 -78.6514 55 -78.6514 56 -79.0544 57 -79.0544 58 -78.9872 59 -78.9872 60 -79.1991 61 -79.1991 62 -78.6661 63 -78.6661 64 -78.6929 65 -78.6929 66 -79.4192 67 -79.4192 68 -78.5353 69 -78.5353 70 -79.3518 71 -80.3347 72 -80.3347 73 -79.3290 74 -79.3290 75 -79.3578 76 -79.3578 77 -80.0126 78 -80.0126 79 -79.2780 80 -75.7147 81 -75.7147 82 -77.8608 83 -77.8608 84 -75.9580 85 -75.9580 86 -77.9375 87 -77.9375 88 -75.9496 89 -75.9496 90 -77.9728 91 -77.9728 92 -76.1586 93 -76.1586 94 -78.1099 95 -78.1099 96 -75.7309 97 -75.7309 98 -78.0560 99 -78.0560 100 -75.8440 101 -75.8440 102 -77.9169 103 -77.9169 104 -76.3064 105 -76.3064 106 -77.7435 107 -77.7435 108 -75.6561 109 -75.6561 110 -77.4340 111 -77.4340 112 -76.6852 113 -78.5046 114 -79.0078 115 -78.2362 116 -76.2224 117 -76.4561 118 -77.5573 119 -77.5573 120 -80.2279 121 -80.2279 122 -77.7184 123 -77.7184 124 -76.3388 125 -76.3388 126 -78.1858 127 -78.1858 128 -76.5138 129 -76.5138 130 -78.8360 131 -78.8360 132 -77.1595 133 -77.1595 134 -80.6408 135 -80.6408 136 -77.8233 137 -77.8233 138 -79.6661 139 -77.7900 140 -77.2247 141 -40.0270 142 -40.1433 143 -39.3247 144 -39.3247 145 -39.2661 146 -39.2661 147 -39.7870 148 -39.7870 149 -38.9785 150 -38.9785 151 -43.2771 152 -43.1373 153 -43.2934 154 -43.2934 155 -43.5462 156 -43.5462 157 -43.1225 158 -43.1225 159 -42.9297 160 -42.9297 161 -42.9983 162 -42.9983 163 -43.1228 164 -43.1228 165 -43.5829 166 -43.5829 167 -42.7908 168 -42.7908 169 -43.0768 170 -43.1687 171 -40.5379 172 -41.6133 173 -40.5811 174 -42.5148 175 -42.6054 176 -40.7742 177 -39.8416 178 -40.2626 179 -42.8997 180 -42.5614 181 -40.1879 182 -40.3585 183 -40.8877 184 -40.8877 185 -43.2010 186 -43.2010 187 -40.6180 188 -40.6180 189 -40.9500 190 -40.9500 191 -43.3594 192 -43.3594 193 -41.4862 194 -41.4862 195 -40.0430 196 -40.0430 197 -41.1946 198 -41.1946 199 -39.9100 200 -39.9100 201 -41.8364 202 -41.8364 203 -40.0364 204 -40.0364 205 -42.3127 206 -42.3127 207 -40.3127 208 -40.3127 209 -42.0830 210 -42.0830 211 -40.7759 212 -40.7759 213 -43.8893 214 -43.8893 215 -41.2394 216 -41.2394 217 -39.9601 218 -39.9601 219 -44.1226 220 -44.1226 221 -41.4972 222 -41.4972 223 -42.9481 224 -40.9646 225 -40.9732 226 -43.5138 227 -41.4330 228 -40.9323 229 -41.1392 230 -39.9859 231 -39.8434 232 -39.8434 233 -40.1104 234 -38.1436 235 -37.5186 236 -37.0463 237 -40.5478 238 -37.9741 239 -37.0413 240 -37.0413 241 -40.6091 242 -40.6091 243 -37.6412 244 -37.6412 245 -98.6229 246 -98.2814 247 -98.1465 248 -98.1465 249 -96.0560 250 -98.1416 251 -96.4499 252 -95.7065 253 -97.4521 254 -96.3990 255 -95.5224 256 -95.5224 257 -98.1764 258 -98.1764 259 -95.9235 260 -95.9235 E-fermi : -0.6561 XC(G=0): -5.2749 alpha+bet : -4.4302 Fermi energy: -0.6560528391 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8379 2.00000 2 -33.3231 2.00000 3 -33.3230 2.00000 4 -33.2582 2.00000 5 -32.8253 2.00000 6 -32.7122 2.00000 7 -32.5831 2.00000 8 -32.5827 2.00000 9 -30.8611 2.00000 10 -30.7053 2.00000 11 -30.3679 2.00000 12 -30.3679 2.00000 13 -30.2442 2.00000 14 -29.7855 2.00000 15 -29.7756 2.00000 16 -29.7755 2.00000 17 -28.0210 2.00000 18 -28.0136 2.00000 19 -27.4160 2.00000 20 -27.4105 2.00000 21 -26.7581 2.00000 22 -26.7525 2.00000 23 -26.6361 2.00000 24 -26.6305 2.00000 25 -25.2073 2.00000 26 -25.2063 2.00000 27 -24.8949 2.00000 28 -24.8881 2.00000 29 -24.8672 2.00000 30 -24.8636 2.00000 31 -24.7722 2.00000 32 -24.7702 2.00000 33 -24.5663 2.00000 34 -24.5633 2.00000 35 -24.5357 2.00000 36 -24.5296 2.00000 37 -24.3394 2.00000 38 -24.1547 2.00000 39 -24.1278 2.00000 40 -24.0947 2.00000 41 -24.0438 2.00000 42 -24.0389 2.00000 43 -23.9325 2.00000 44 -23.8437 2.00000 45 -23.8224 2.00000 46 -23.8129 2.00000 47 -23.8023 2.00000 48 -23.7686 2.00000 49 -23.6903 2.00000 50 -23.6614 2.00000 51 -23.5042 2.00000 52 -23.4845 2.00000 53 -23.3266 2.00000 54 -23.3007 2.00000 55 -23.2947 2.00000 56 -23.2834 2.00000 57 -23.2778 2.00000 58 -23.2774 2.00000 59 -23.2086 2.00000 60 -23.2054 2.00000 61 -23.1430 2.00000 62 -23.0964 2.00000 63 -23.0918 2.00000 64 -23.0121 2.00000 65 -22.9255 2.00000 66 -22.9095 2.00000 67 -22.6456 2.00000 68 -22.6426 2.00000 69 -22.6092 2.00000 70 -22.6023 2.00000 71 -22.5341 2.00000 72 -22.5308 2.00000 73 -22.4753 2.00000 74 -22.4487 2.00000 75 -22.4481 2.00000 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9.55350 9.62990 17.01323 -0.000199 0.014834 -0.004556 6.09378 14.26289 8.83987 0.003702 0.004630 0.015820 6.09378 1.79271 8.83987 0.003702 -0.004630 0.015820 6.99123 2.30826 17.47776 0.016425 -0.020946 0.012115 6.99123 13.74734 17.47776 0.016425 0.020946 0.012115 9.44928 9.95687 9.16448 -0.010759 -0.002441 0.003143 9.44928 6.09873 9.16448 -0.010759 0.002441 0.003143 5.92553 1.59088 16.56401 0.034520 0.019727 0.017984 5.92553 14.46472 16.56401 0.034520 -0.019727 0.017984 1.30702 9.77637 8.66434 0.001231 -0.004152 -0.004636 1.30702 6.27923 8.66434 0.001231 0.004152 -0.004636 9.29029 2.04770 13.90250 0.000264 0.000203 -0.000325 9.29029 14.00790 13.90250 0.000264 -0.000203 -0.000325 7.10517 2.21087 1.70632 -0.004259 -0.023328 0.000533 7.10517 13.84473 1.70632 -0.004259 0.023328 0.000533 6.19818 10.05147 11.98167 -0.000582 -0.006456 -0.016049 6.19818 6.00413 11.98167 -0.000582 0.006456 -0.016049 0.09037 3.21956 14.87600 -0.003056 0.005623 0.003938 0.09037 12.83604 14.87600 -0.003056 -0.005623 0.003938 6.70612 3.74714 1.40506 -0.009018 0.019580 -0.019592 6.70612 12.30846 1.40506 -0.009018 -0.019580 -0.019592 5.98602 11.28060 11.04987 -0.001042 -0.011932 0.001094 5.98602 4.77500 11.04987 -0.001042 0.011932 0.001094 5.70192 0.00000 3.81926 -0.008950 0.000000 0.002383 1.20119 0.00000 11.87747 0.007694 0.000000 0.006183 4.67532 8.02780 13.77660 0.003541 0.000000 -0.001241 4.37227 0.00000 4.67096 0.011282 0.000000 0.004333 2.64699 0.00000 11.13083 -0.017975 0.000000 -0.013853 3.31990 8.02780 14.60290 -0.012347 0.000000 -0.004090 8.02960 8.02780 1.52320 -0.012511 0.000000 0.003190 4.50534 8.02780 4.03717 -0.012003 0.000000 -0.009212 5.53212 13.16285 4.36310 0.001059 -0.004615 0.000477 5.53212 2.89275 4.36310 0.001059 0.004615 0.000477 9.58189 0.00000 4.07028 0.009235 0.000000 -0.005513 7.06917 0.00000 11.86140 0.014896 0.000000 0.007188 8.44069 8.02780 14.25883 0.008630 0.000000 -0.010953 3.37546 0.00000 14.13505 -0.001913 0.000000 -0.014640 3.41111 0.00000 1.27540 -0.019503 0.000000 -0.009570 2.39791 8.02780 11.67533 -0.006919 0.000000 -0.001759 4.42499 4.98749 14.23675 0.004147 -0.000327 0.013132 4.42499 11.06811 14.23675 0.004147 0.000327 0.013132 2.74962 5.04986 2.01164 0.005915 0.002001 -0.003569 2.74962 11.00574 2.01164 0.005915 -0.002001 -0.003569 1.63513 12.85285 12.02366 -0.010957 0.003793 0.009039 1.63513 3.20275 12.02366 -0.010957 -0.003793 0.009039 1.23884 8.02780 3.36891 -0.002734 0.000000 0.001513 7.47143 8.02780 4.96182 0.011074 0.000000 -0.007210 2.70596 14.12805 3.68108 -0.000679 0.002443 0.004737 2.70596 1.92755 3.68108 -0.000679 -0.002443 0.004737 0.17548 0.00000 13.54090 -0.009279 0.000000 -0.004602 6.47171 0.00000 1.96472 0.000403 0.000000 0.008336 5.65541 8.02780 11.90766 -0.016633 0.000000 0.006146 6.39015 0.00000 14.96768 -0.001678 0.000000 0.000175 0.39954 0.00000 0.96145 0.005538 0.000000 -0.005828 8.97451 8.02780 10.36092 0.007148 0.000000 -0.007693 1.54942 6.22714 14.05851 -0.000804 -0.000613 -0.003354 1.54942 9.82846 14.05851 -0.000804 0.000613 -0.003354 5.60957 5.92093 1.29466 -0.008000 0.008127 -0.013527 5.60957 10.13467 1.29466 -0.008000 -0.008127 -0.013527 4.40581 14.24602 11.42122 -0.005351 0.009135 0.014447 4.40581 1.80958 11.42122 -0.005351 -0.009135 0.014447 ----------------------------------------------------------------------------------- total drift: -0.059823 0.000000 -0.029338 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1514740563 eV energy without entropy= -1367.1181142915 energy(sigma->0) = -1367.13479417 d Force = 0.1059959E-02[ 0.707E-04, 0.205E-02] d Energy = 0.1087862E-02-0.279E-04 d Force = 0.1098876E+02[ 0.110E+02, 0.110E+02] d Ewald = 0.1098876E+02-0.141E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4764256E-03 (-0.6796139E-01) number of electron 1119.9999992 magnetization augmentation part 69.9624081 magnetization free energy = -0.134542682767E+04 energy without entropy= -0.134539227251E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2430321E-02 (-0.1620350E-02) number of electron 1119.9999992 magnetization augmentation part 70.0043434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3605 0.3605 free energy = -0.134542925800E+04 energy without entropy= -0.134540412266E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1998969E-03 (-0.1681770E-03) number of electron 1119.9999992 magnetization augmentation part 69.9238777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5700 0.9977 0.1422 free energy = -0.134542945789E+04 energy without entropy= -0.134538794528E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1292286E-02 (-0.6837485E-04) number of electron 1119.9999992 magnetization augmentation part 69.9761492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0772 2.1075 0.9874 0.1367 free energy = -0.134542816561E+04 energy without entropy= -0.134539657556E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.3166919E-05 (-0.4770328E-04) number of electron 1119.9999992 magnetization augmentation part 69.9635129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0037 2.1621 0.9329 0.7835 0.1364 free energy = -0.134542816877E+04 energy without entropy= -0.134539376945E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2071365E-04 (-0.1230789E-04) number of electron 1119.9999992 magnetization augmentation part 69.9671865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9840 2.2965 0.1364 0.8642 0.8642 0.7589 free energy = -0.134542814806E+04 energy without entropy= -0.134539457625E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.1598964E-06 (-0.5782267E-05) number of electron 1119.9999992 magnetization augmentation part 69.9671865 magnetization free energy = -0.134542814822E+04 energy without entropy= -0.134539477024E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.0987 2 -39.9402 3 -39.8771 4 -39.8771 5 -44.3299 6 -44.3299 7 -43.0028 8 -43.0028 9 -42.9052 10 -42.9260 11 -41.4695 12 -41.4695 13 -39.9458 14 -39.9458 15 -42.8084 16 -42.8084 17 -94.8983 18 -94.8983 19 -94.9205 20 -94.9205 21 -99.5764 22 -99.5764 23 -99.0659 24 -99.0659 25 -96.5082 26 -96.5082 27 -98.3847 28 -98.3847 29 -96.1696 30 -96.1696 31 -98.2258 32 -98.2258 33 -74.7536 34 -74.7536 35 -74.7041 36 -74.7041 37 -74.6581 38 -74.6581 39 -74.7697 40 -74.7697 41 -74.8665 42 -74.8665 43 -74.6281 44 -74.6281 45 -74.0670 46 -74.0670 47 -74.0601 48 -74.0601 49 -76.1700 50 -75.8174 51 -75.8174 52 -76.0883 53 -76.0883 54 -78.6525 55 -78.6525 56 -79.0546 57 -79.0546 58 -78.9921 59 -78.9921 60 -79.1982 61 -79.1982 62 -78.6662 63 -78.6662 64 -78.6868 65 -78.6868 66 -79.4177 67 -79.4177 68 -78.5366 69 -78.5366 70 -79.3498 71 -80.3354 72 -80.3354 73 -79.3263 74 -79.3263 75 -79.3584 76 -79.3584 77 -80.0135 78 -80.0135 79 -79.2791 80 -75.7154 81 -75.7154 82 -77.8599 83 -77.8599 84 -75.9559 85 -75.9559 86 -77.9349 87 -77.9349 88 -75.9489 89 -75.9489 90 -77.9736 91 -77.9736 92 -76.1568 93 -76.1568 94 -78.1177 95 -78.1177 96 -75.7269 97 -75.7269 98 -78.0551 99 -78.0551 100 -75.8446 101 -75.8446 102 -77.9213 103 -77.9213 104 -76.3046 105 -76.3046 106 -77.7464 107 -77.7464 108 -75.6532 109 -75.6532 110 -77.4347 111 -77.4347 112 -76.6872 113 -78.5056 114 -79.0109 115 -78.2351 116 -76.2209 117 -76.4573 118 -77.5579 119 -77.5579 120 -80.2267 121 -80.2267 122 -77.7187 123 -77.7187 124 -76.3420 125 -76.3420 126 -78.1865 127 -78.1865 128 -76.5115 129 -76.5115 130 -78.8349 131 -78.8349 132 -77.1580 133 -77.1580 134 -80.6406 135 -80.6406 136 -77.8252 137 -77.8252 138 -79.6674 139 -77.7919 140 -77.2241 141 -40.0252 142 -40.1409 143 -39.3236 144 -39.3236 145 -39.2621 146 -39.2621 147 -39.7935 148 -39.7935 149 -38.9832 150 -38.9832 151 -43.2726 152 -43.1404 153 -43.2886 154 -43.2886 155 -43.5472 156 -43.5472 157 -43.1200 158 -43.1200 159 -42.9213 160 -42.9213 161 -42.9978 162 -42.9978 163 -43.1256 164 -43.1256 165 -43.5811 166 -43.5811 167 -42.7945 168 -42.7945 169 -43.0825 170 -43.1629 171 -40.5450 172 -41.6150 173 -40.5766 174 -42.5165 175 -42.6092 176 -40.7728 177 -39.8430 178 -40.2666 179 -42.9068 180 -42.5547 181 -40.1779 182 -40.3574 183 -40.8892 184 -40.8892 185 -43.2006 186 -43.2006 187 -40.6172 188 -40.6172 189 -40.9504 190 -40.9504 191 -43.3585 192 -43.3585 193 -41.4883 194 -41.4883 195 -40.0435 196 -40.0435 197 -41.1935 198 -41.1935 199 -39.9140 200 -39.9140 201 -41.8337 202 -41.8337 203 -40.0300 204 -40.0300 205 -42.3099 206 -42.3099 207 -40.3148 208 -40.3148 209 -42.0825 210 -42.0825 211 -40.7755 212 -40.7755 213 -43.8876 214 -43.8876 215 -41.2380 216 -41.2380 217 -39.9593 218 -39.9593 219 -44.1178 220 -44.1178 221 -41.5040 222 -41.5040 223 -42.9557 224 -40.9629 225 -40.9730 226 -43.5203 227 -41.4374 228 -40.9310 229 -41.1377 230 -39.9857 231 -39.8443 232 -39.8443 233 -40.1091 234 -38.1453 235 -37.5189 236 -37.0442 237 -40.5478 238 -37.9732 239 -37.0417 240 -37.0417 241 -40.6093 242 -40.6093 243 -37.6409 244 -37.6409 245 -98.6224 246 -98.2820 247 -98.1455 248 -98.1455 249 -96.0558 250 -98.1419 251 -96.4505 252 -95.7084 253 -97.4518 254 -96.3979 255 -95.5230 256 -95.5230 257 -98.1771 258 -98.1771 259 -95.9244 260 -95.9244 E-fermi : -0.6560 XC(G=0): -5.2764 alpha+bet : -4.4302 Fermi energy: -0.6560386670 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8364 2.00000 2 -33.3232 2.00000 3 -33.3231 2.00000 4 -33.2581 2.00000 5 -32.8240 2.00000 6 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9.78183 3.92601 -0.001974 -0.009344 0.002682 7.75303 6.27377 3.92601 -0.001974 0.009344 0.002682 2.55106 13.63146 6.35432 0.003046 -0.000957 0.004130 2.55106 2.42414 6.35432 0.003046 0.000957 0.004130 1.21471 14.33312 6.80759 -0.009128 -0.003775 0.006835 1.21471 1.72248 6.80759 -0.009128 0.003775 0.006835 8.01709 10.44798 7.30445 0.002504 -0.002380 -0.005334 8.01709 5.60762 7.30445 0.002504 0.002380 -0.005334 6.81708 9.67557 6.63342 0.008155 0.003509 -0.000392 6.81708 6.38003 6.63342 0.008155 -0.003509 -0.000392 0.71311 10.06883 3.90282 0.011804 0.012568 0.012287 0.71311 5.98677 3.90282 0.011804 -0.012568 0.012287 1.26926 11.20884 4.83560 -0.005451 -0.012058 -0.006603 1.26926 4.84676 4.83560 -0.005451 0.012058 -0.006603 2.44937 8.02780 1.64018 -0.000191 0.000000 -0.002416 3.73742 8.02780 0.71619 0.001898 0.000000 -0.004083 0.21133 0.00000 16.05669 -0.007992 0.000000 -0.022409 5.50079 8.02780 9.80490 -0.000227 0.000000 -0.001619 9.08569 0.00000 17.45081 0.007611 0.000000 0.008168 6.41525 8.02780 8.54849 -0.006522 0.000000 -0.009997 6.21952 0.00000 6.29281 0.002622 0.000000 -0.004169 1.07768 0.00000 9.63039 0.003689 0.000000 0.012016 4.95250 8.02780 16.31468 0.013577 0.000000 -0.000793 9.05244 8.02780 19.85676 -0.001072 0.000000 -0.000119 5.74424 0.00000 7.76802 0.004089 0.000000 0.004920 1.59424 0.00000 8.14315 -0.004035 0.000000 -0.005187 4.43436 8.02780 17.79738 0.000783 0.000000 0.000731 0.32915 8.02780 18.56162 -0.000583 0.000000 0.006385 5.62942 2.49164 12.89532 -0.000628 0.000046 0.010445 5.62942 13.56396 12.89532 -0.000628 -0.000046 0.010445 1.32360 2.60452 2.51782 -0.006790 -0.001376 0.001884 1.32360 13.45108 2.51782 -0.006790 0.001376 0.001884 0.26862 10.38690 12.77441 -0.010524 -0.004743 0.001970 0.26862 5.66870 12.77441 -0.010524 0.004743 0.001970 6.40294 1.96938 14.17989 -0.002335 0.005203 0.004335 6.40294 14.08622 14.17989 -0.002335 -0.005203 0.004335 0.31750 2.14074 1.41273 -0.001477 0.004879 -0.001663 0.31750 13.91486 1.41273 -0.001477 -0.004879 -0.001663 8.90383 9.97044 11.57137 0.003381 -0.003549 0.008273 8.90383 6.08516 11.57137 0.003381 0.003549 0.008273 1.26950 5.94993 16.31924 -0.010649 0.014832 -0.000650 1.26950 10.10567 16.31924 -0.010649 -0.014832 -0.000650 4.72938 13.85450 9.45411 0.017041 0.011244 -0.006023 4.72938 2.20110 9.45411 0.017041 -0.011244 -0.006023 9.55342 6.42640 17.01291 -0.004655 -0.013378 -0.006369 9.55342 9.62920 17.01291 -0.004655 0.013378 -0.006369 6.09361 14.26315 8.83990 -0.012943 -0.004697 0.009510 6.09361 1.79245 8.83990 -0.012943 0.004697 0.009510 6.99284 2.30672 17.48432 0.009254 -0.022371 0.009872 6.99284 13.74888 17.48432 0.009254 0.022371 0.009872 9.44942 9.95741 9.16456 -0.007941 -0.001309 -0.003750 9.44942 6.09819 9.16456 -0.007941 0.001309 -0.003750 5.93204 1.59007 16.56448 0.030872 0.009564 0.003002 5.93204 14.46553 16.56448 0.030872 -0.009564 0.003002 1.30684 9.77690 8.66406 0.003908 -0.008314 -0.006162 1.30684 6.27870 8.66406 0.003908 0.008314 -0.006162 9.29025 2.04760 13.90271 0.001951 -0.002964 0.001527 9.29025 14.00800 13.90271 0.001951 0.002964 0.001527 7.10459 2.21044 1.70703 -0.003196 -0.019265 0.002049 7.10459 13.84516 1.70703 -0.003196 0.019265 0.002049 6.19846 10.05157 11.98131 0.000083 0.003782 -0.014532 6.19846 6.00403 11.98131 0.000083 -0.003782 -0.014532 0.09004 3.21982 14.87643 -0.003556 0.003374 0.001117 0.09004 12.83578 14.87643 -0.003556 -0.003374 0.001117 6.70560 3.74698 1.40519 0.001914 0.007959 -0.008485 6.70560 12.30862 1.40519 0.001914 -0.007959 -0.008485 5.98570 11.28043 11.04998 -0.007537 -0.003891 -0.017553 5.98570 4.77517 11.04998 -0.007537 0.003891 -0.017553 5.70092 0.00000 3.82012 -0.003243 0.000000 -0.017343 1.20133 0.00000 11.87842 0.010507 0.000000 -0.001503 4.67604 8.02780 13.77628 0.004048 0.000000 -0.003117 4.37171 0.00000 4.67167 -0.011361 0.000000 0.000986 2.64669 0.00000 11.13090 -0.007804 0.000000 -0.012489 3.32013 8.02780 14.60167 -0.007898 0.000000 -0.002948 8.02986 8.02780 1.52335 -0.012807 0.000000 0.003124 4.50572 8.02780 4.03714 -0.012200 0.000000 -0.010679 5.53185 13.16319 4.36361 0.000820 -0.003416 0.000004 5.53185 2.89241 4.36361 0.000820 0.003416 0.000004 9.58181 0.00000 4.07013 0.008917 0.000000 -0.004948 7.06948 0.00000 11.86212 0.013847 0.000000 0.008157 8.44118 8.02780 14.25888 0.007831 0.000000 -0.010037 3.37535 0.00000 14.13479 -0.001610 0.000000 -0.013672 3.41089 0.00000 1.27566 -0.019503 0.000000 -0.009413 2.39777 8.02780 11.67457 -0.005455 0.000000 -0.000909 4.42503 4.98730 14.23694 0.004023 -0.000410 0.013538 4.42503 11.06830 14.23694 0.004023 0.000410 0.013538 2.74948 5.05048 2.01146 0.005345 0.000657 -0.003640 2.74948 11.00512 2.01146 0.005345 -0.000657 -0.003640 1.63487 12.85272 12.02348 -0.010025 0.003728 0.009944 1.63487 3.20288 12.02348 -0.010025 -0.003728 0.009944 1.23902 8.02780 3.36932 -0.002835 0.000000 0.001608 7.47216 8.02780 4.96040 0.011763 0.000000 -0.004734 2.70546 14.12810 3.68141 -0.002211 0.002500 0.004234 2.70546 1.92750 3.68141 -0.002211 -0.002500 0.004234 0.17505 0.00000 13.54153 -0.007845 0.000000 -0.006307 6.47148 0.00000 1.96581 0.000436 0.000000 0.006032 5.65549 8.02780 11.90718 -0.015155 0.000000 0.005014 6.39007 0.00000 14.96828 -0.000693 0.000000 0.000066 0.39950 0.00000 0.96135 0.004993 0.000000 -0.005924 8.97575 8.02780 10.36000 0.004435 0.000000 -0.005596 1.54954 6.22700 14.05770 -0.000518 0.000218 -0.001886 1.54954 9.82860 14.05770 -0.000518 -0.000218 -0.001886 5.60948 5.92149 1.29427 -0.005890 0.005981 -0.009947 5.60948 10.13411 1.29427 -0.005890 -0.005981 -0.009947 4.40615 14.24593 11.42163 -0.006062 0.009052 0.013043 4.40615 1.80967 11.42163 -0.006062 -0.009052 0.013043 ----------------------------------------------------------------------------------- total drift: -0.039268 0.000000 -0.026579 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1530789476 eV energy without entropy= -1367.1197009694 energy(sigma->0) = -1367.13638996 d Force = 0.1593526E-02[ 0.100E-02, 0.218E-02] d Energy = 0.1604891E-02-0.114E-04 d Force = 0.8188098E+01[ 0.820E+01, 0.818E+01] d Ewald = 0.8188098E+01 0.756E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001605 1 .order -0.001594 -0.002185 -0.001002 (g-gl).g = 0.675E-02 g.g = 0.695E-02 gl.gl = 0.829E-02 g(Force) = 0.695E-02 g(Stress)= 0.000E+00 ortho = 0.181E-03 gamma = 0.81514 trial = 0.30779 opt step = 0.56874 (harmonic = 0.56874) maximal distance =0.01211787 next E = -1367.153493 (d E = -0.00202) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3568264E-03 (-0.4884290E-01) number of electron 1119.9999992 magnetization augmentation part 69.9615446 magnetization free energy = -0.134542779123E+04 energy without entropy= -0.134539327089E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1983131E-02 (-0.1183070E-02) number of electron 1119.9999992 magnetization augmentation part 70.0024861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3177 0.3177 free energy = -0.134542977436E+04 energy without entropy= -0.134540445869E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2826185E-03 (-0.1285812E-03) number of electron 1119.9999992 magnetization augmentation part 69.9342538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5704 0.9958 0.1450 free energy = -0.134542949175E+04 energy without entropy= -0.134538983187E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.7400029E-03 (-0.3635188E-04) number of electron 1119.9999992 magnetization augmentation part 69.9737840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0648 2.0671 0.9870 0.1402 free energy = -0.134542875174E+04 energy without entropy= -0.134539684365E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.1384673E-05 (-0.2798405E-04) number of electron 1119.9999992 magnetization augmentation part 69.9630683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0157 2.2173 0.9383 0.7673 0.1400 free energy = -0.134542875313E+04 energy without entropy= -0.134539451458E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1272355E-04 (-0.7075092E-05) number of electron 1119.9999992 magnetization augmentation part 69.9666559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9901 2.3725 0.1400 0.9234 0.9234 0.5913 free energy = -0.134542874040E+04 energy without entropy= -0.134539524782E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1130902E-05 (-0.4682426E-05) number of electron 1119.9999992 magnetization augmentation part 69.9666559 magnetization free energy = -0.134542873927E+04 energy without entropy= -0.134539540046E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.0978 2 -39.9395 3 -39.8778 4 -39.8778 5 -44.3301 6 -44.3301 7 -43.0018 8 -43.0018 9 -42.9073 10 -42.9259 11 -41.4709 12 -41.4709 13 -39.9487 14 -39.9487 15 -42.8097 16 -42.8097 17 -94.9009 18 -94.9009 19 -94.9214 20 -94.9214 21 -99.5770 22 -99.5770 23 -99.0649 24 -99.0649 25 -96.5071 26 -96.5071 27 -98.3872 28 -98.3872 29 -96.1683 30 -96.1683 31 -98.2269 32 -98.2269 33 -74.7525 34 -74.7525 35 -74.7035 36 -74.7035 37 -74.6662 38 -74.6662 39 -74.7716 40 -74.7716 41 -74.8684 42 -74.8684 43 -74.6306 44 -74.6306 45 -74.0670 46 -74.0670 47 -74.0553 48 -74.0553 49 -76.1693 50 -75.8156 51 -75.8156 52 -76.0914 53 -76.0914 54 -78.6537 55 -78.6537 56 -79.0547 57 -79.0547 58 -78.9963 59 -78.9963 60 -79.1974 61 -79.1974 62 -78.6665 63 -78.6665 64 -78.6817 65 -78.6817 66 -79.4164 67 -79.4164 68 -78.5379 69 -78.5379 70 -79.3479 71 -80.3362 72 -80.3362 73 -79.3238 74 -79.3238 75 -79.3591 76 -79.3591 77 -80.0144 78 -80.0144 79 -79.2804 80 -75.7163 81 -75.7163 82 -77.8592 83 -77.8592 84 -75.9548 85 -75.9548 86 -77.9330 87 -77.9330 88 -75.9492 89 -75.9492 90 -77.9744 91 -77.9744 92 -76.1560 93 -76.1560 94 -78.1246 95 -78.1246 96 -75.7239 97 -75.7239 98 -78.0543 99 -78.0543 100 -75.8455 101 -75.8455 102 -77.9249 103 -77.9249 104 -76.3035 105 -76.3035 106 -77.7492 107 -77.7492 108 -75.6510 109 -75.6510 110 -77.4352 111 -77.4352 112 -76.6892 113 -78.5068 114 -79.0142 115 -78.2342 116 -76.2201 117 -76.4591 118 -77.5586 119 -77.5586 120 -80.2256 121 -80.2256 122 -77.7193 123 -77.7193 124 -76.3452 125 -76.3452 126 -78.1874 127 -78.1874 128 -76.5097 129 -76.5097 130 -78.8340 131 -78.8340 132 -77.1570 133 -77.1570 134 -80.6405 135 -80.6405 136 -77.8271 137 -77.8271 138 -79.6687 139 -77.7937 140 -77.2239 141 -40.0238 142 -40.1393 143 -39.3229 144 -39.3229 145 -39.2590 146 -39.2590 147 -39.8000 148 -39.8000 149 -38.9877 150 -38.9877 151 -43.2686 152 -43.1430 153 -43.2845 154 -43.2845 155 -43.5483 156 -43.5483 157 -43.1176 158 -43.1176 159 -42.9139 160 -42.9139 161 -42.9974 162 -42.9974 163 -43.1282 164 -43.1282 165 -43.5794 166 -43.5794 167 -42.7978 168 -42.7978 169 -43.0880 170 -43.1583 171 -40.5516 172 -41.6167 173 -40.5735 174 -42.5183 175 -42.6131 176 -40.7718 177 -39.8449 178 -40.2708 179 -42.9136 180 -42.5491 181 -40.1697 182 -40.3572 183 -40.8907 184 -40.8907 185 -43.2002 186 -43.2002 187 -40.6167 188 -40.6167 189 -40.9508 190 -40.9508 191 -43.3578 192 -43.3578 193 -41.4903 194 -41.4903 195 -40.0445 196 -40.0445 197 -41.1930 198 -41.1930 199 -39.9181 200 -39.9181 201 -41.8316 202 -41.8316 203 -40.0248 204 -40.0248 205 -42.3072 206 -42.3072 207 -40.3170 208 -40.3170 209 -42.0819 210 -42.0819 211 -40.7755 212 -40.7755 213 -43.8862 214 -43.8862 215 -41.2369 216 -41.2369 217 -39.9590 218 -39.9590 219 -44.1138 220 -44.1138 221 -41.5102 222 -41.5102 223 -42.9624 224 -40.9617 225 -40.9731 226 -43.5262 227 -41.4413 228 -40.9301 229 -41.1367 230 -39.9859 231 -39.8453 232 -39.8453 233 -40.1077 234 -38.1471 235 -37.5197 236 -37.0423 237 -40.5477 238 -37.9726 239 -37.0422 240 -37.0422 241 -40.6097 242 -40.6097 243 -37.6409 244 -37.6409 245 -98.6220 246 -98.2828 247 -98.1445 248 -98.1445 249 -96.0559 250 -98.1421 251 -96.4510 252 -95.7103 253 -97.4514 254 -96.3971 255 -95.5238 256 -95.5238 257 -98.1780 258 -98.1780 259 -95.9253 260 -95.9253 E-fermi : -0.6562 XC(G=0): -5.2769 alpha+bet : -4.4302 Fermi energy: -0.6562198735 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8355 2.00000 2 -33.3236 2.00000 3 -33.3235 2.00000 4 -33.2581 2.00000 5 -32.8227 2.00000 6 -32.7123 2.00000 7 -32.5850 2.00000 8 -32.5847 2.00000 9 -30.8647 2.00000 10 -30.7038 2.00000 11 -30.3676 2.00000 12 -30.3676 2.00000 13 -30.2451 2.00000 14 -29.7816 2.00000 15 -29.7764 2.00000 16 -29.7763 2.00000 17 -28.0207 2.00000 18 -28.0134 2.00000 19 -27.4212 2.00000 20 -27.4157 2.00000 21 -26.7585 2.00000 22 -26.7528 2.00000 23 -26.6324 2.00000 24 -26.6268 2.00000 25 -25.2029 2.00000 26 -25.2019 2.00000 27 -24.8981 2.00000 28 -24.8913 2.00000 29 -24.8667 2.00000 30 -24.8630 2.00000 31 -24.7703 2.00000 32 -24.7683 2.00000 33 -24.5685 2.00000 34 -24.5655 2.00000 35 -24.5418 2.00000 36 -24.5357 2.00000 37 -24.3498 2.00000 38 -24.1490 2.00000 39 -24.1219 2.00000 40 -24.0926 2.00000 41 -24.0446 2.00000 42 -24.0399 2.00000 43 -23.9339 2.00000 44 -23.8454 2.00000 45 -23.8277 2.00000 46 -23.8121 2.00000 47 -23.8081 2.00000 48 -23.7665 2.00000 49 -23.6841 2.00000 50 -23.6654 2.00000 51 -23.5022 2.00000 52 -23.4824 2.00000 53 -23.3302 2.00000 54 -23.2943 2.00000 55 -23.2882 2.00000 56 -23.2829 2.00000 57 -23.2762 2.00000 58 -23.2701 2.00000 59 -23.2071 2.00000 60 -23.2011 2.00000 61 -23.1454 2.00000 62 -23.1011 2.00000 63 -23.0972 2.00000 64 -23.0074 2.00000 65 -22.9247 2.00000 66 -22.9092 2.00000 67 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16.31937 -0.014481 0.016161 0.005475 1.26955 10.10576 16.31937 -0.014481 -0.016161 0.005475 4.72944 13.85465 9.45452 0.016459 0.010388 -0.008891 4.72944 2.20095 9.45452 0.016459 -0.010388 -0.008891 9.55334 6.42700 17.01265 -0.008534 -0.012150 -0.008006 9.55334 9.62860 17.01265 -0.008534 0.012150 -0.008006 6.09347 14.26338 8.83992 -0.026827 -0.012598 0.004139 6.09347 1.79222 8.83992 -0.026827 0.012598 0.004139 6.99419 2.30541 17.48988 0.001528 -0.023900 0.007375 6.99419 13.75019 17.48988 0.001528 0.023900 0.007375 9.44954 9.95786 9.16463 -0.005384 -0.000373 -0.009700 9.44954 6.09774 9.16463 -0.005384 0.000373 -0.009700 5.93756 1.58939 16.56487 0.027963 0.001278 -0.008967 5.93756 14.46621 16.56487 0.027963 -0.001278 -0.008967 1.30670 9.77735 8.66381 0.006075 -0.011699 -0.007642 1.30670 6.27825 8.66381 0.006075 0.011699 -0.007642 9.29022 2.04751 13.90289 0.003447 -0.005662 0.003042 9.29022 14.00809 13.90289 0.003447 0.005662 0.003042 7.10410 2.21008 1.70764 -0.002214 -0.015946 0.003423 7.10410 13.84552 1.70764 -0.002214 0.015946 0.003423 6.19870 10.05166 11.98100 0.000604 0.012360 -0.013199 6.19870 6.00394 11.98100 0.000604 -0.012360 -0.013199 0.08976 3.22005 14.87679 -0.003878 0.001451 -0.001575 0.08976 12.83555 14.87679 -0.003878 -0.001451 -0.001575 6.70517 3.74685 1.40529 0.011068 -0.001728 0.000907 6.70517 12.30875 1.40529 0.011068 0.001728 0.000907 5.98542 11.28029 11.05007 -0.013025 0.002895 -0.033383 5.98542 4.77531 11.05007 -0.013025 -0.002895 -0.033383 5.70007 0.00000 3.82085 0.001605 0.000000 -0.034116 1.20145 0.00000 11.87922 0.012826 0.000000 -0.008009 4.67664 8.02780 13.77601 0.004758 0.000000 -0.004941 4.37123 0.00000 4.67226 -0.030581 0.000000 -0.001857 2.64644 0.00000 11.13096 0.000821 0.000000 -0.011339 3.32033 8.02780 14.60063 -0.003813 0.000000 -0.002076 8.03008 8.02780 1.52348 -0.012255 0.000000 0.002286 4.50604 8.02780 4.03712 -0.012064 0.000000 -0.011701 5.53162 13.16347 4.36404 0.000420 -0.002958 -0.000966 5.53162 2.89213 4.36404 0.000420 0.002958 -0.000966 9.58174 0.00000 4.07000 0.008733 0.000000 -0.004506 7.06975 0.00000 11.86274 0.012797 0.000000 0.009337 8.44160 8.02780 14.25893 0.007341 0.000000 -0.009030 3.37525 0.00000 14.13456 -0.001779 0.000000 -0.013506 3.41071 0.00000 1.27589 -0.019501 0.000000 -0.009215 2.39765 8.02780 11.67393 -0.004313 0.000000 -0.000640 4.42507 4.98715 14.23709 0.004317 0.000166 0.013337 4.42507 11.06845 14.23709 0.004317 -0.000166 0.013337 2.74935 5.05100 2.01130 0.005354 -0.000251 -0.003119 2.74935 11.00460 2.01130 0.005354 0.000251 -0.003119 1.63465 12.85260 12.02333 -0.008956 0.003885 0.011427 1.63465 3.20300 12.02333 -0.008956 -0.003885 0.011427 1.23917 8.02780 3.36967 -0.002714 0.000000 0.002353 7.47278 8.02780 4.95920 0.010190 0.000000 -0.003098 2.70504 14.12814 3.68168 -0.001880 0.001633 0.003305 2.70504 1.92746 3.68168 -0.001880 -0.001633 0.003305 0.17468 0.00000 13.54207 -0.006767 0.000000 -0.007797 6.47127 0.00000 1.96673 0.001222 0.000000 0.003955 5.65556 8.02780 11.90677 -0.013298 0.000000 0.003951 6.39000 0.00000 14.96878 0.000276 0.000000 -0.000993 0.39947 0.00000 0.96127 0.004609 0.000000 -0.006049 8.97680 8.02780 10.35923 0.002684 0.000000 -0.002381 1.54964 6.22688 14.05701 -0.000560 0.000173 -0.000677 1.54964 9.82872 14.05701 -0.000560 -0.000173 -0.000677 5.60941 5.92197 1.29394 -0.004594 0.004803 -0.006843 5.60941 10.13363 1.29394 -0.004594 -0.004803 -0.006843 4.40643 14.24586 11.42199 -0.006847 0.009306 0.012174 4.40643 1.80974 11.42199 -0.006847 -0.009306 0.012174 ----------------------------------------------------------------------------------- total drift: -0.035975 0.000000 -0.021160 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1535093055 eV energy without entropy= -1367.1201704886 energy(sigma->0) = -1367.13683990 d Force = 0.4209898E-03[-0.790E-05, 0.850E-03] d Energy = 0.4303579E-03-0.937E-05 d Force = 0.6956875E+01[ 0.696E+01, 0.695E+01] d Ewald = 0.6956874E+01 0.110E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1233257E-02 (-0.8850382E-01) number of electron 1119.9999991 magnetization augmentation part 69.9666864 magnetization free energy = -0.134542997366E+04 energy without entropy= -0.134539670727E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1829233E-02 (-0.1961163E-02) number of electron 1119.9999991 magnetization augmentation part 69.9679015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9218 0.9218 free energy = -0.134543180289E+04 energy without entropy= -0.134539876763E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4988479E-04 (-0.5915208E-04) number of electron 1119.9999991 magnetization augmentation part 69.9612672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8585 0.8585 0.8585 free energy = -0.134543175301E+04 energy without entropy= -0.134539731301E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.3831213E-03 (-0.7752124E-04) number of electron 1119.9999991 magnetization augmentation part 69.9898026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9678 1.7648 0.9886 0.1501 free energy = -0.134543213613E+04 energy without entropy= -0.134540404389E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.3919030E-03 (-0.2151030E-04) number of electron 1119.9999991 magnetization augmentation part 69.9642336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9177 2.1466 0.9721 0.4037 0.1483 free energy = -0.134543174423E+04 energy without entropy= -0.134539802133E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2904455E-04 (-0.5599550E-04) number of electron 1119.9999991 magnetization augmentation part 69.9683668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9131 2.2551 0.9031 0.9031 0.3570 0.1469 free energy = -0.134543171518E+04 energy without entropy= -0.134539878516E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1570093E-05 (-0.3310935E-05) number of electron 1119.9999991 magnetization augmentation part 69.9683668 magnetization free energy = -0.134543171361E+04 energy without entropy= -0.134539843623E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.0963 2 -39.9397 3 -39.8777 4 -39.8777 5 -44.3332 6 -44.3332 7 -43.0032 8 -43.0032 9 -42.9074 10 -42.9254 11 -41.4708 12 -41.4708 13 -39.9492 14 -39.9492 15 -42.8101 16 -42.8101 17 -94.9001 18 -94.9001 19 -94.9221 20 -94.9221 21 -99.5778 22 -99.5778 23 -99.0650 24 -99.0650 25 -96.5062 26 -96.5062 27 -98.3876 28 -98.3876 29 -96.1678 30 -96.1678 31 -98.2270 32 -98.2270 33 -74.7527 34 -74.7527 35 -74.7051 36 -74.7051 37 -74.6617 38 -74.6617 39 -74.7685 40 -74.7685 41 -74.8699 42 -74.8699 43 -74.6288 44 -74.6288 45 -74.0680 46 -74.0680 47 -74.0594 48 -74.0594 49 -76.1664 50 -75.8113 51 -75.8113 52 -76.0963 53 -76.0963 54 -78.6522 55 -78.6522 56 -79.0571 57 -79.0571 58 -78.9931 59 -78.9931 60 -79.1976 61 -79.1976 62 -78.6682 63 -78.6682 64 -78.6845 65 -78.6845 66 -79.4191 67 -79.4191 68 -78.5349 69 -78.5349 70 -79.3475 71 -80.3366 72 -80.3366 73 -79.3222 74 -79.3222 75 -79.3597 76 -79.3597 77 -80.0189 78 -80.0189 79 -79.2811 80 -75.7154 81 -75.7154 82 -77.8597 83 -77.8597 84 -75.9549 85 -75.9549 86 -77.9340 87 -77.9340 88 -75.9464 89 -75.9464 90 -77.9744 91 -77.9744 92 -76.1565 93 -76.1565 94 -78.1272 95 -78.1272 96 -75.7222 97 -75.7222 98 -78.0545 99 -78.0545 100 -75.8454 101 -75.8454 102 -77.9248 103 -77.9248 104 -76.3011 105 -76.3011 106 -77.7479 107 -77.7479 108 -75.6511 109 -75.6511 110 -77.4361 111 -77.4361 112 -76.6920 113 -78.5073 114 -79.0141 115 -78.2320 116 -76.2185 117 -76.4565 118 -77.5583 119 -77.5583 120 -80.2264 121 -80.2264 122 -77.7196 123 -77.7196 124 -76.3460 125 -76.3460 126 -78.1895 127 -78.1895 128 -76.5062 129 -76.5062 130 -78.8346 131 -78.8346 132 -77.1552 133 -77.1552 134 -80.6403 135 -80.6403 136 -77.8271 137 -77.8271 138 -79.6666 139 -77.7969 140 -77.2217 141 -40.0209 142 -40.1402 143 -39.3177 144 -39.3177 145 -39.2505 146 -39.2505 147 -39.8074 148 -39.8074 149 -38.9971 150 -38.9971 151 -43.2725 152 -43.1383 153 -43.2800 154 -43.2800 155 -43.5461 156 -43.5461 157 -43.1167 158 -43.1167 159 -42.9112 160 -42.9112 161 -42.9973 162 -42.9973 163 -43.1295 164 -43.1295 165 -43.5873 166 -43.5873 167 -42.8039 168 -42.8039 169 -43.0877 170 -43.1614 171 -40.5433 172 -41.6190 173 -40.5870 174 -42.5188 175 -42.6141 176 -40.7681 177 -39.8432 178 -40.2665 179 -42.9142 180 -42.5478 181 -40.1720 182 -40.3577 183 -40.8912 184 -40.8912 185 -43.2016 186 -43.2016 187 -40.6175 188 -40.6175 189 -40.9528 190 -40.9528 191 -43.3597 192 -43.3597 193 -41.4917 194 -41.4917 195 -40.0457 196 -40.0457 197 -41.1975 198 -41.1975 199 -39.9173 200 -39.9173 201 -41.8358 202 -41.8358 203 -40.0209 204 -40.0209 205 -42.3066 206 -42.3066 207 -40.3171 208 -40.3171 209 -42.0824 210 -42.0824 211 -40.7717 212 -40.7717 213 -43.8782 214 -43.8782 215 -41.2402 216 -41.2402 217 -39.9575 218 -39.9575 219 -44.1126 220 -44.1126 221 -41.5039 222 -41.5039 223 -42.9564 224 -40.9677 225 -40.9697 226 -43.5200 227 -41.4421 228 -40.9274 229 -41.1347 230 -39.9855 231 -39.8442 232 -39.8442 233 -40.1075 234 -38.1469 235 -37.5200 236 -37.0403 237 -40.5484 238 -37.9714 239 -37.0407 240 -37.0407 241 -40.6100 242 -40.6100 243 -37.6402 244 -37.6402 245 -98.6211 246 -98.2848 247 -98.1440 248 -98.1440 249 -96.0563 250 -98.1457 251 -96.4488 252 -95.7112 253 -97.4521 254 -96.3962 255 -95.5231 256 -95.5231 257 -98.1777 258 -98.1777 259 -95.9250 260 -95.9250 E-fermi : -0.6567 XC(G=0): -5.2744 alpha+bet : -4.4302 Fermi energy: -0.6567064712 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8336 2.00000 2 -33.3239 2.00000 3 -33.3238 2.00000 4 -33.2588 2.00000 5 -32.8224 2.00000 6 -32.7119 2.00000 7 -32.5839 2.00000 8 -32.5836 2.00000 9 -30.8645 2.00000 10 -30.7027 2.00000 11 -30.3670 2.00000 12 -30.3670 2.00000 13 -30.2454 2.00000 14 -29.7798 2.00000 15 -29.7749 2.00000 16 -29.7748 2.00000 17 -28.0197 2.00000 18 -28.0123 2.00000 19 -27.4217 2.00000 20 -27.4161 2.00000 21 -26.7600 2.00000 22 -26.7543 2.00000 23 -26.6330 2.00000 24 -26.6274 2.00000 25 -25.1995 2.00000 26 -25.1985 2.00000 27 -24.8970 2.00000 28 -24.8902 2.00000 29 -24.8659 2.00000 30 -24.8623 2.00000 31 -24.7716 2.00000 32 -24.7696 2.00000 33 -24.5745 2.00000 34 -24.5716 2.00000 35 -24.5416 2.00000 36 -24.5355 2.00000 37 -24.3450 2.00000 38 -24.1473 2.00000 39 -24.1202 2.00000 40 -24.0919 2.00000 41 -24.0449 2.00000 42 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0.05438 1.88576 18.91095 -0.001653 -0.011135 0.022231 0.05438 14.16984 18.91095 -0.001653 0.011135 0.022231 1.53990 8.02780 6.00443 0.005620 0.000000 -0.005040 0.83680 8.02780 7.40272 -0.009680 0.000000 0.010981 6.92363 10.38587 2.67108 0.008006 0.008646 0.013370 6.92363 5.66973 2.67108 0.008006 -0.008646 0.013370 7.75350 9.78107 3.92507 0.004860 -0.007981 0.002158 7.75350 6.27453 3.92507 0.004860 0.007981 0.002158 2.54972 13.63132 6.35402 0.005741 -0.001839 0.003637 2.54972 2.42428 6.35402 0.005741 0.001839 0.003637 1.21360 14.33308 6.80747 0.006085 -0.011281 0.015635 1.21360 1.72252 6.80747 0.006085 0.011281 0.015635 8.01633 10.44597 7.30192 -0.003743 -0.001948 -0.002994 8.01633 5.60963 7.30192 -0.003743 0.001948 -0.002994 6.81443 9.67478 6.63321 0.005474 0.001184 -0.003615 6.81443 6.38082 6.63321 0.005474 -0.001184 -0.003615 0.71283 10.06950 3.90402 0.007801 0.001147 0.003950 0.71283 5.98610 3.90402 0.007801 -0.001147 0.003950 1.26888 11.20888 4.83480 0.003803 -0.000490 0.006708 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0.26841 10.38714 12.77382 -0.008395 -0.005174 0.002668 0.26841 5.66846 12.77382 -0.008395 0.005174 0.002668 6.40180 1.96958 14.18123 -0.000093 0.003719 0.005929 6.40180 14.08602 14.18123 -0.000093 -0.003719 0.005929 0.31723 2.14057 1.41190 -0.002661 -0.000671 -0.005644 0.31723 13.91503 1.41190 -0.002661 0.000671 -0.005644 8.90342 9.97119 11.57097 0.003255 -0.008587 0.004331 8.90342 6.08441 11.57097 0.003255 0.008587 0.004331 1.26937 5.95001 16.31964 -0.012200 0.015766 0.004388 1.26937 10.10559 16.31964 -0.012200 -0.015766 0.004388 4.72980 13.85502 9.45488 0.006957 0.008045 -0.000745 4.72980 2.20058 9.45488 0.006957 -0.008045 -0.000745 9.55310 6.42755 17.01217 -0.003629 -0.014084 -0.004473 9.55310 9.62805 17.01217 -0.003629 0.014084 -0.004473 6.09282 14.26345 8.84002 -0.020545 -0.010301 0.002404 6.09282 1.79215 8.84002 -0.020545 0.010301 0.002404 6.99597 2.30331 17.49718 0.006267 -0.022494 0.006187 6.99597 13.75229 17.49718 0.006267 0.022494 0.006187 9.44960 9.95844 9.16454 -0.004088 -0.001427 -0.012578 9.44960 6.09716 9.16454 -0.004088 0.001427 -0.012578 5.94517 1.58852 16.56522 0.024060 -0.006258 -0.020176 5.94517 14.46708 16.56522 0.024060 0.006258 -0.020176 1.30661 9.77773 8.66336 0.007090 -0.015367 -0.007991 1.30661 6.27787 8.66336 0.007090 0.015367 -0.007991 9.29023 2.04730 13.90317 0.003686 0.003329 0.004811 9.29023 14.00830 13.90317 0.003686 -0.003329 0.004811 7.10343 2.20934 1.70849 0.002205 0.011413 0.011424 7.10343 13.84626 1.70849 0.002205 -0.011413 0.011424 6.19902 10.05198 11.98037 -0.001263 -0.001424 -0.009037 6.19902 6.00362 11.98037 -0.001263 0.001424 -0.009037 0.08933 3.22036 14.87723 -0.004199 0.000448 -0.004682 0.08933 12.83524 14.87723 -0.004199 -0.000448 -0.004682 6.70480 3.74665 1.40545 0.014241 -0.005013 0.004267 6.70480 12.30895 1.40545 0.014241 0.005013 0.004267 5.98484 11.28016 11.04960 -0.005043 -0.000263 -0.012787 5.98484 4.77544 11.04960 -0.005043 0.000263 -0.012787 5.69900 0.00000 3.82121 -0.002625 0.000000 -0.016470 1.20183 0.00000 11.88012 0.005324 0.000000 0.001605 4.67751 8.02780 13.77558 0.003344 0.000000 -0.002883 4.37009 0.00000 4.67300 -0.014584 0.000000 0.001428 2.64613 0.00000 11.13084 -0.005729 0.000000 -0.011678 3.32052 8.02780 14.59925 0.000861 0.000000 -0.001084 8.03015 8.02780 1.52369 -0.011443 0.000000 0.001357 4.50625 8.02780 4.03689 -0.011525 0.000000 -0.012762 5.53133 13.16379 4.36458 -0.000496 -0.002818 -0.001071 5.53133 2.89181 4.36458 -0.000496 0.002818 -0.001071 9.58180 0.00000 4.06976 0.008849 0.000000 -0.003408 7.07032 0.00000 11.86369 0.011606 0.000000 0.008880 8.44226 8.02780 14.25884 0.006562 0.000000 -0.008378 3.37510 0.00000 14.13404 -0.000936 0.000000 -0.012812 3.41013 0.00000 1.27602 -0.018249 0.000000 -0.008317 2.39742 8.02780 11.67309 -0.003116 0.000000 -0.000348 4.42519 4.98695 14.23753 0.004255 0.001122 0.013187 4.42519 11.06865 14.23753 0.004255 -0.001122 0.013187 2.74928 5.05168 2.01105 0.005515 -0.000183 -0.003166 2.74928 11.00392 2.01105 0.005515 0.000183 -0.003166 1.63421 12.85252 12.02332 -0.008145 0.003689 0.011099 1.63421 3.20308 12.02332 -0.008145 -0.003689 0.011099 1.23932 8.02780 3.37017 -0.001482 0.000000 0.002447 7.47376 8.02780 4.95760 0.006595 0.000000 0.001605 2.70446 14.12821 3.68210 -0.002393 0.001168 0.001606 2.70446 1.92739 3.68210 -0.002393 -0.001168 0.001606 0.17409 0.00000 13.54262 -0.006254 0.000000 -0.006825 6.47103 0.00000 1.96800 0.002495 0.000000 0.003074 5.65542 8.02780 11.90630 -0.011562 0.000000 0.002323 6.38991 0.00000 14.96942 0.000819 0.000000 -0.000920 0.39951 0.00000 0.96106 0.003336 0.000000 -0.006161 8.97820 8.02780 10.35819 0.003143 0.000000 -0.000614 1.54976 6.22674 14.05611 -0.000494 0.000372 0.000910 1.54976 9.82886 14.05611 -0.000494 -0.000372 0.000910 5.60923 5.92267 1.29339 -0.002479 0.004450 -0.004529 5.60923 10.13293 1.29339 -0.002479 -0.004450 -0.004529 4.40667 14.24592 11.42266 -0.007394 0.009953 0.009857 4.40667 1.80968 11.42266 -0.007394 -0.009953 0.009857 ----------------------------------------------------------------------------------- total drift: -0.035704 0.000000 -0.009904 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1553155403 eV energy without entropy= -1367.1220381545 energy(sigma->0) = -1367.13867685 d Force = 0.1790963E-02[ 0.132E-02, 0.227E-02] d Energy = 0.1806235E-02-0.153E-04 d Force = 0.1137381E+02[ 0.114E+02, 0.114E+02] d Ewald = 0.1137381E+02-0.235E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001806 1 .order -0.001791 -0.002266 -0.001316 (g-gl).g = 0.650E-02 g.g = 0.632E-02 gl.gl = 0.695E-02 g(Force) = 0.632E-02 g(Stress)= 0.000E+00 ortho =-0.303E-04 gamma = 0.93515 trial = 0.35998 opt step = 0.85828 (harmonic = 0.85828) maximal distance =0.01814182 next E = -1367.156211 (d E = -0.00270) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7906521E-03 (-0.1695037E+00) number of electron 1119.9999990 magnetization augmentation part 69.9660250 magnetization free energy = -0.134543092453E+04 energy without entropy= -0.134539777763E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3507646E-02 (-0.3754328E-02) number of electron 1119.9999990 magnetization augmentation part 69.9656607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9254 0.9254 free energy = -0.134543443218E+04 energy without entropy= -0.134540117176E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1445393E-03 (-0.9987565E-04) number of electron 1119.9999990 magnetization augmentation part 69.9684146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 1.0118 1.4351 free energy = -0.134543428764E+04 energy without entropy= -0.134540155107E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2791981E-03 (-0.1369817E-03) number of electron 1119.9999990 magnetization augmentation part 69.9455712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0246 1.8618 0.9897 0.2224 free energy = -0.134543456684E+04 energy without entropy= -0.134539748687E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1463010E-03 (-0.2716707E-04) number of electron 1119.9999990 magnetization augmentation part 69.9792979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9254 2.1480 0.9681 0.4460 0.1396 free energy = -0.134543442053E+04 energy without entropy= -0.134540419666E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1635952E-03 (-0.6920353E-04) number of electron 1119.9999990 magnetization augmentation part 69.9663529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9291 2.2990 0.9214 0.9214 0.3641 0.1398 free energy = -0.134543425694E+04 energy without entropy= -0.134540112046E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.2845059E-05 (-0.8585187E-05) number of electron 1119.9999990 magnetization augmentation part 69.9663529 magnetization free energy = -0.134543425409E+04 energy without entropy= -0.134540113654E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.0936 2 -39.9398 3 -39.8773 4 -39.8773 5 -44.3378 6 -44.3378 7 -43.0052 8 -43.0052 9 -42.9070 10 -42.9246 11 -41.4702 12 -41.4702 13 -39.9495 14 -39.9495 15 -42.8104 16 -42.8104 17 -94.9001 18 -94.9001 19 -94.9231 20 -94.9231 21 -99.5788 22 -99.5788 23 -99.0648 24 -99.0648 25 -96.5039 26 -96.5039 27 -98.3880 28 -98.3880 29 -96.1665 30 -96.1665 31 -98.2273 32 -98.2273 33 -74.7517 34 -74.7517 35 -74.7082 36 -74.7082 37 -74.6562 38 -74.6562 39 -74.7651 40 -74.7651 41 -74.8721 42 -74.8721 43 -74.6253 44 -74.6253 45 -74.0719 46 -74.0719 47 -74.0630 48 -74.0630 49 -76.1622 50 -75.8049 51 -75.8049 52 -76.1026 53 -76.1026 54 -78.6499 55 -78.6499 56 -79.0604 57 -79.0604 58 -78.9886 59 -78.9886 60 -79.1977 61 -79.1977 62 -78.6704 63 -78.6704 64 -78.6880 65 -78.6880 66 -79.4229 67 -79.4229 68 -78.5307 69 -78.5307 70 -79.3469 71 -80.3373 72 -80.3373 73 -79.3199 74 -79.3199 75 -79.3604 76 -79.3604 77 -80.0255 78 -80.0255 79 -79.2819 80 -75.7134 81 -75.7134 82 -77.8604 83 -77.8604 84 -75.9542 85 -75.9542 86 -77.9351 87 -77.9351 88 -75.9418 89 -75.9418 90 -77.9738 91 -77.9738 92 -76.1568 93 -76.1568 94 -78.1308 95 -78.1308 96 -75.7191 97 -75.7191 98 -78.0548 99 -78.0548 100 -75.8448 101 -75.8448 102 -77.9247 103 -77.9247 104 -76.2972 105 -76.2972 106 -77.7460 107 -77.7460 108 -75.6513 109 -75.6513 110 -77.4372 111 -77.4372 112 -76.6954 113 -78.5080 114 -79.0136 115 -78.2289 116 -76.2157 117 -76.4520 118 -77.5573 119 -77.5573 120 -80.2278 121 -80.2278 122 -77.7199 123 -77.7199 124 -76.3466 125 -76.3466 126 -78.1921 127 -78.1921 128 -76.5003 129 -76.5003 130 -78.8355 131 -78.8355 132 -77.1522 133 -77.1522 134 -80.6402 135 -80.6402 136 -77.8267 137 -77.8267 138 -79.6635 139 -77.8012 140 -77.2182 141 -40.0164 142 -40.1409 143 -39.3100 144 -39.3100 145 -39.2382 146 -39.2382 147 -39.8173 148 -39.8173 149 -39.0098 150 -39.0098 151 -43.2783 152 -43.1320 153 -43.2736 154 -43.2736 155 -43.5430 156 -43.5430 157 -43.1154 158 -43.1154 159 -42.9077 160 -42.9077 161 -42.9969 162 -42.9969 163 -43.1309 164 -43.1309 165 -43.5987 166 -43.5987 167 -42.8124 168 -42.8124 169 -43.0870 170 -43.1657 171 -40.5315 172 -41.6219 173 -40.6059 174 -42.5191 175 -42.6150 176 -40.7628 177 -39.8402 178 -40.2592 179 -42.9142 180 -42.5460 181 -40.1749 182 -40.3575 183 -40.8914 184 -40.8914 185 -43.2038 186 -43.2038 187 -40.6183 188 -40.6183 189 -40.9551 190 -40.9551 191 -43.3627 192 -43.3627 193 -41.4934 194 -41.4934 195 -40.0467 196 -40.0467 197 -41.2031 198 -41.2031 199 -39.9155 200 -39.9155 201 -41.8412 202 -41.8412 203 -40.0142 204 -40.0142 205 -42.3061 206 -42.3061 207 -40.3161 208 -40.3161 209 -42.0832 210 -42.0832 211 -40.7661 212 -40.7661 213 -43.8672 214 -43.8672 215 -41.2444 216 -41.2444 217 -39.9551 218 -39.9551 219 -44.1110 220 -44.1110 221 -41.4945 222 -41.4945 223 -42.9477 224 -40.9758 225 -40.9644 226 -43.5111 227 -41.4426 228 -40.9230 229 -41.1317 230 -39.9847 231 -39.8423 232 -39.8423 233 -40.1073 234 -38.1460 235 -37.5201 236 -37.0374 237 -40.5497 238 -37.9696 239 -37.0380 240 -37.0380 241 -40.6103 242 -40.6103 243 -37.6392 244 -37.6392 245 -98.6199 246 -98.2873 247 -98.1433 248 -98.1433 249 -96.0565 250 -98.1507 251 -96.4456 252 -95.7121 253 -97.4534 254 -96.3949 255 -95.5219 256 -95.5219 257 -98.1772 258 -98.1772 259 -95.9242 260 -95.9242 E-fermi : -0.6575 XC(G=0): -5.2753 alpha+bet : -4.4302 Fermi energy: -0.6574977923 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8306 2.00000 2 -33.3242 2.00000 3 -33.3241 2.00000 4 -33.2600 2.00000 5 -32.8223 2.00000 6 -32.7112 2.00000 7 -32.5821 2.00000 8 -32.5818 2.00000 9 -30.8636 2.00000 10 -30.7009 2.00000 11 -30.3660 2.00000 12 -30.3659 2.00000 13 -30.2455 2.00000 14 -29.7770 2.00000 15 -29.7723 2.00000 16 -29.7722 2.00000 17 -28.0182 2.00000 18 -28.0109 2.00000 19 -27.4220 2.00000 20 -27.4165 2.00000 21 -26.7618 2.00000 22 -26.7561 2.00000 23 -26.6339 2.00000 24 -26.6283 2.00000 25 -25.1950 2.00000 26 -25.1939 2.00000 27 -24.8947 2.00000 28 -24.8880 2.00000 29 -24.8650 2.00000 30 -24.8614 2.00000 31 -24.7737 2.00000 32 -24.7717 2.00000 33 -24.5830 2.00000 34 -24.5801 2.00000 35 -24.5407 2.00000 36 -24.5346 2.00000 37 -24.3379 2.00000 38 -24.1450 2.00000 39 -24.1179 2.00000 40 -24.0912 2.00000 41 -24.0452 2.00000 42 -24.0407 2.00000 43 -23.9368 2.00000 44 -23.8462 2.00000 45 -23.8205 2.00000 46 -23.8158 2.00000 47 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6.00352 -0.003912 0.000000 -0.027858 0.83591 8.02780 7.40203 0.008250 0.000000 -0.002432 6.92370 10.38589 2.67106 0.030346 0.011382 0.020115 6.92370 5.66971 2.67106 0.030346 -0.011382 0.020115 7.75388 9.78036 3.92441 0.010133 -0.002641 -0.003364 7.75388 6.27524 3.92441 0.010133 0.002641 -0.003364 2.54872 13.63118 6.35383 0.007499 -0.001865 0.001997 2.54872 2.42442 6.35383 0.007499 0.001865 0.001997 1.21277 14.33293 6.80752 0.008966 -0.010661 0.017214 1.21277 1.72267 6.80752 0.008966 0.010661 0.017214 8.01573 10.44437 7.29989 -0.008753 -0.000724 -0.000751 8.01573 5.61123 7.29989 -0.008753 0.000724 -0.000751 6.81243 9.67416 6.63300 0.003192 0.002515 -0.002928 6.81243 6.38144 6.63300 0.003192 -0.002515 -0.002928 0.71274 10.07024 3.90506 0.003140 -0.025064 -0.004807 0.71274 5.98536 3.90506 0.003140 0.025064 -0.004807 1.26860 11.20883 4.83421 0.007734 0.008594 0.011669 1.26860 4.84677 4.83421 0.007734 -0.008594 0.011669 2.44950 8.02780 1.64047 -0.001214 0.000000 0.002132 3.73720 8.02780 0.71609 0.006832 0.000000 -0.003624 0.20171 0.00000 16.05917 -0.005734 0.000000 0.056322 5.49957 8.02780 9.80168 0.002124 0.000000 0.012588 9.07895 0.00000 17.45636 -0.058994 0.000000 0.031580 6.41504 8.02780 8.54629 -0.008247 0.000000 -0.009075 6.21910 0.00000 6.29498 -0.009788 0.000000 -0.011600 1.07694 0.00000 9.63399 0.001151 0.000000 -0.013086 4.95183 8.02780 16.31391 0.009762 0.000000 -0.006525 9.04991 8.02780 19.85657 0.002028 0.000000 -0.012807 5.74500 0.00000 7.77135 -0.013234 0.000000 0.001912 1.59347 0.00000 8.14489 -0.011580 0.000000 0.003076 4.43360 8.02780 17.79665 -0.009112 0.000000 0.004498 0.32948 8.02780 18.56321 0.019183 0.000000 -0.000351 5.62872 2.49174 12.89734 -0.007479 -0.004088 0.002128 5.62872 13.56386 12.89734 -0.007479 0.004088 0.002128 1.32217 2.60486 2.51663 -0.001322 -0.004721 0.000856 1.32217 13.45074 2.51663 -0.001322 0.004721 0.000856 0.26813 10.38729 12.77337 -0.003645 -0.006253 0.005628 0.26813 5.66831 12.77337 -0.003645 0.006253 0.005628 6.40089 1.96981 14.18230 0.002389 -0.001712 0.010243 6.40089 14.08579 14.18230 0.002389 0.001712 0.010243 0.31700 2.14047 1.41123 -0.004066 -0.006581 -0.009555 0.31700 13.91513 1.41123 -0.004066 0.006581 -0.009555 8.90314 9.97170 11.57073 0.003305 -0.010532 0.002198 8.90314 6.08390 11.57073 0.003305 0.010532 0.002198 1.26911 5.95024 16.32002 -0.009106 0.015249 0.003115 1.26911 10.10536 16.32002 -0.009106 -0.015249 0.003115 4.73030 13.85553 9.45540 -0.006165 0.004804 0.010498 4.73030 2.20007 9.45540 -0.006165 -0.004804 0.010498 9.55276 6.42833 17.01151 0.003357 -0.016861 0.000453 9.55276 9.62727 17.01151 0.003357 0.016861 0.000453 6.09192 14.26355 8.84015 -0.011472 -0.007027 -0.000080 6.09192 1.79205 8.84015 -0.011472 0.007027 -0.000080 6.99843 2.30041 17.50728 0.010487 -0.021021 0.004231 6.99843 13.75519 17.50728 0.010487 0.021021 0.004231 9.44969 9.95924 9.16443 -0.002200 -0.002981 -0.016541 9.44969 6.09636 9.16443 -0.002200 0.002981 -0.016541 5.95571 1.58733 16.56571 0.018874 -0.015261 -0.034994 5.95571 14.46827 16.56571 0.018874 0.015261 -0.034994 1.30650 9.77825 8.66274 0.008295 -0.020091 -0.008368 1.30650 6.27735 8.66274 0.008295 0.020091 -0.008368 9.29025 2.04701 13.90357 0.004082 0.015648 0.007308 9.29025 14.00859 13.90357 0.004082 -0.015648 0.007308 7.10250 2.20831 1.70966 0.008263 0.048877 0.022400 7.10250 13.84729 1.70966 0.008263 -0.048877 0.022400 6.19946 10.05243 11.97950 -0.003841 -0.020828 -0.003068 6.19946 6.00317 11.97950 -0.003841 0.020828 -0.003068 0.08874 3.22080 14.87784 -0.004660 -0.001014 -0.008863 0.08874 12.83480 14.87784 -0.004660 0.001014 -0.008863 6.70429 3.74638 1.40566 0.018813 -0.009496 0.009085 6.70429 12.30922 1.40566 0.018813 0.009496 0.009085 5.98403 11.27998 11.04895 0.005627 -0.004544 0.015285 5.98403 4.77562 11.04895 0.005627 0.004544 0.015285 5.69752 0.00000 3.82170 -0.008403 0.000000 0.007973 1.20235 0.00000 11.88136 -0.005122 0.000000 0.014704 4.67872 8.02780 13.77499 0.001381 0.000000 -0.000190 4.36851 0.00000 4.67403 0.007707 0.000000 0.006095 2.64570 0.00000 11.13068 -0.014703 0.000000 -0.012105 3.32079 8.02780 14.59734 0.007706 0.000000 0.000420 8.03024 8.02780 1.52397 -0.010717 0.000000 0.000183 4.50654 8.02780 4.03657 -0.011324 0.000000 -0.013907 5.53093 13.16423 4.36533 -0.001766 -0.002078 -0.000666 5.53093 2.89137 4.36533 -0.001766 0.002078 -0.000666 9.58189 0.00000 4.06942 0.008921 0.000000 -0.002545 7.07111 0.00000 11.86501 0.010408 0.000000 0.007084 8.44318 8.02780 14.25871 0.003815 0.000000 -0.006852 3.37489 0.00000 14.13331 -0.000447 0.000000 -0.011096 3.40933 0.00000 1.27620 -0.017544 0.000000 -0.006962 2.39710 8.02780 11.67193 -0.001370 0.000000 -0.000003 4.42536 4.98668 14.23813 0.004443 0.002118 0.013469 4.42536 11.06892 14.23813 0.004443 -0.002118 0.013469 2.74919 5.05261 2.01070 0.007223 -0.001849 -0.002222 2.74919 11.00299 2.01070 0.007223 0.001849 -0.002222 1.63360 12.85241 12.02332 -0.006366 0.004217 0.011577 1.63360 3.20319 12.02332 -0.006366 -0.004217 0.011577 1.23953 8.02780 3.37085 0.000729 0.000000 0.000715 7.47511 8.02780 4.95537 0.004652 0.000000 0.005210 2.70367 14.12832 3.68267 -0.003544 0.000406 -0.000699 2.70367 1.92728 3.68267 -0.003544 -0.000406 -0.000699 0.17328 0.00000 13.54339 -0.004195 0.000000 -0.002872 6.47070 0.00000 1.96975 0.003460 0.000000 0.000551 5.65522 8.02780 11.90567 -0.009695 0.000000 -0.000256 6.38978 0.00000 14.97029 0.002776 0.000000 0.000635 0.39956 0.00000 0.96076 0.001611 0.000000 -0.006216 8.98013 8.02780 10.35675 0.000505 0.000000 0.001117 1.54994 6.22653 14.05487 -0.000800 0.001360 0.002980 1.54994 9.82907 14.05487 -0.000800 -0.001360 0.002980 5.60899 5.92364 1.29264 -0.000004 0.002922 -0.000217 5.60899 10.13196 1.29264 -0.000004 -0.002922 -0.000217 4.40701 14.24602 11.42358 -0.009545 0.010258 0.006256 4.40701 1.80958 11.42358 -0.009545 -0.010258 0.006256 ----------------------------------------------------------------------------------- total drift: -0.042165 0.000000 0.001213 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1562384330 eV energy without entropy= -1367.1231208741 energy(sigma->0) = -1367.13967965 d Force = 0.9183385E-03[ 0.154E-04, 0.182E-02] d Energy = 0.9228927E-03-0.455E-05 d Force = 0.1578877E+02[ 0.158E+02, 0.158E+02] d Ewald = 0.1578876E+02 0.768E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1314127E-02 (-0.7865330E-01) number of electron 1119.9999990 magnetization augmentation part 69.9664847 magnetization free energy = -0.134543557107E+04 energy without entropy= -0.134540245849E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1686509E-02 (-0.1810853E-02) number of electron 1119.9999990 magnetization augmentation part 69.9635018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8997 0.8997 free energy = -0.134543725758E+04 energy without entropy= -0.134540361292E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.8535571E-05 (-0.8892093E-04) number of electron 1119.9999990 magnetization augmentation part 69.9769816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7052 0.9354 0.4749 free energy = -0.134543726611E+04 energy without entropy= -0.134540636201E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2194164E-03 (-0.2323084E-04) number of electron 1119.9999990 magnetization augmentation part 69.9440284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8174 1.3811 0.9293 0.1418 free energy = -0.134543748553E+04 energy without entropy= -0.134539993620E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2498350E-03 (-0.1567477E-03) number of electron 1119.9999990 magnetization augmentation part 69.9695868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9208 2.1863 0.9643 0.3989 0.1338 free energy = -0.134543723569E+04 energy without entropy= -0.134540483513E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.7340462E-04 (-0.8719595E-04) number of electron 1119.9999990 magnetization augmentation part 69.9679586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9475 2.3128 0.9511 0.9511 0.3878 0.1345 free energy = -0.134543716229E+04 energy without entropy= -0.134540433568E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2743909E-06 (-0.4074084E-05) number of electron 1119.9999990 magnetization augmentation part 69.9679586 magnetization free energy = -0.134543716201E+04 energy without entropy= -0.134540400160E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.0963 2 -39.9398 3 -39.8800 4 -39.8800 5 -44.3396 6 -44.3396 7 -43.0065 8 -43.0065 9 -42.9049 10 -42.9236 11 -41.4723 12 -41.4723 13 -39.9521 14 -39.9521 15 -42.8110 16 -42.8110 17 -94.8985 18 -94.8985 19 -94.9225 20 -94.9225 21 -99.5783 22 -99.5783 23 -99.0663 24 -99.0663 25 -96.5065 26 -96.5065 27 -98.3876 28 -98.3876 29 -96.1688 30 -96.1688 31 -98.2265 32 -98.2265 33 -74.7541 34 -74.7541 35 -74.7078 36 -74.7078 37 -74.6563 38 -74.6563 39 -74.7668 40 -74.7668 41 -74.8722 42 -74.8722 43 -74.6250 44 -74.6250 45 -74.0698 46 -74.0698 47 -74.0609 48 -74.0609 49 -76.1590 50 -75.8051 51 -75.8051 52 -76.1058 53 -76.1058 54 -78.6478 55 -78.6478 56 -79.0597 57 -79.0597 58 -78.9905 59 -78.9905 60 -79.1997 61 -79.1997 62 -78.6704 63 -78.6704 64 -78.6911 65 -78.6911 66 -79.4182 67 -79.4182 68 -78.5333 69 -78.5333 70 -79.3468 71 -80.3394 72 -80.3394 73 -79.3191 74 -79.3191 75 -79.3614 76 -79.3614 77 -80.0285 78 -80.0285 79 -79.2814 80 -75.7171 81 -75.7171 82 -77.8597 83 -77.8597 84 -75.9515 85 -75.9515 86 -77.9368 87 -77.9368 88 -75.9467 89 -75.9467 90 -77.9750 91 -77.9750 92 -76.1588 93 -76.1588 94 -78.1253 95 -78.1253 96 -75.7205 97 -75.7205 98 -78.0572 99 -78.0572 100 -75.8445 101 -75.8445 102 -77.9235 103 -77.9235 104 -76.3004 105 -76.3004 106 -77.7485 107 -77.7485 108 -75.6525 109 -75.6525 110 -77.4358 111 -77.4358 112 -76.6995 113 -78.5089 114 -79.0122 115 -78.2274 116 -76.2184 117 -76.4515 118 -77.5579 119 -77.5579 120 -80.2278 121 -80.2278 122 -77.7220 123 -77.7220 124 -76.3491 125 -76.3491 126 -78.1933 127 -78.1933 128 -76.4960 129 -76.4960 130 -78.8365 131 -78.8365 132 -77.1527 133 -77.1527 134 -80.6405 135 -80.6405 136 -77.8268 137 -77.8268 138 -79.6614 139 -77.8029 140 -77.2188 141 -40.0185 142 -40.1312 143 -39.3074 144 -39.3074 145 -39.2432 146 -39.2432 147 -39.8213 148 -39.8213 149 -39.0040 150 -39.0040 151 -43.2721 152 -43.1329 153 -43.2828 154 -43.2828 155 -43.5417 156 -43.5417 157 -43.1139 158 -43.1139 159 -42.9116 160 -42.9116 161 -43.0002 162 -43.0002 163 -43.1309 164 -43.1309 165 -43.6003 166 -43.6003 167 -42.8158 168 -42.8158 169 -43.0856 170 -43.1657 171 -40.5462 172 -41.6222 173 -40.5972 174 -42.5204 175 -42.6109 176 -40.7625 177 -39.8418 178 -40.2603 179 -42.9101 180 -42.5462 181 -40.1781 182 -40.3526 183 -40.8907 184 -40.8907 185 -43.2042 186 -43.2042 187 -40.6197 188 -40.6197 189 -40.9567 190 -40.9567 191 -43.3602 192 -43.3602 193 -41.4951 194 -41.4951 195 -40.0507 196 -40.0507 197 -41.2039 198 -41.2039 199 -39.9184 200 -39.9184 201 -41.8465 202 -41.8465 203 -40.0110 204 -40.0110 205 -42.3089 206 -42.3089 207 -40.3037 208 -40.3037 209 -42.0828 210 -42.0828 211 -40.7668 212 -40.7668 213 -43.8735 214 -43.8735 215 -41.2431 216 -41.2431 217 -39.9549 218 -39.9549 219 -44.1135 220 -44.1135 221 -41.4976 222 -41.4976 223 -42.9423 224 -40.9770 225 -40.9635 226 -43.5076 227 -41.4463 228 -40.9258 229 -41.1282 230 -39.9845 231 -39.8409 232 -39.8409 233 -40.1060 234 -38.1452 235 -37.5227 236 -37.0371 237 -40.5496 238 -37.9696 239 -37.0384 240 -37.0384 241 -40.6100 242 -40.6100 243 -37.6392 244 -37.6392 245 -98.6206 246 -98.2892 247 -98.1422 248 -98.1422 249 -96.0571 250 -98.1500 251 -96.4466 252 -95.7159 253 -97.4544 254 -96.3952 255 -95.5228 256 -95.5228 257 -98.1734 258 -98.1734 259 -95.9240 260 -95.9240 E-fermi : -0.6566 XC(G=0): -5.2791 alpha+bet : -4.4302 Fermi energy: -0.6566096795 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8272 2.00000 2 -33.3239 2.00000 3 -33.3238 2.00000 4 -33.2599 2.00000 5 -32.8210 2.00000 6 -32.7110 2.00000 7 -32.5808 2.00000 8 -32.5804 2.00000 9 -30.8629 2.00000 10 -30.7010 2.00000 11 -30.3660 2.00000 12 -30.3660 2.00000 13 -30.2481 2.00000 14 -29.7767 2.00000 15 -29.7727 2.00000 16 -29.7726 2.00000 17 -28.0180 2.00000 18 -28.0106 2.00000 19 -27.4200 2.00000 20 -27.4145 2.00000 21 -26.7641 2.00000 22 -26.7584 2.00000 23 -26.6356 2.00000 24 -26.6300 2.00000 25 -25.1978 2.00000 26 -25.1968 2.00000 27 -24.8939 2.00000 28 -24.8871 2.00000 29 -24.8688 2.00000 30 -24.8652 2.00000 31 -24.7734 2.00000 32 -24.7714 2.00000 33 -24.5860 2.00000 34 -24.5831 2.00000 35 -24.5393 2.00000 36 -24.5331 2.00000 37 -24.3342 2.00000 38 -24.1464 2.00000 39 -24.1191 2.00000 40 -24.0893 2.00000 41 -24.0461 2.00000 42 -24.0418 2.00000 43 -23.9361 2.00000 44 -23.8448 2.00000 45 -23.8218 2.00000 46 -23.8131 2.00000 47 -23.8017 2.00000 48 -23.7661 2.00000 49 -23.6849 2.00000 50 -23.6633 2.00000 51 -23.5048 2.00000 52 -23.4848 2.00000 53 -23.3321 2.00000 54 -23.2953 2.00000 55 -23.2891 2.00000 56 -23.2824 2.00000 57 -23.2766 2.00000 58 -23.2706 2.00000 59 -23.2087 2.00000 60 -23.2056 2.00000 61 -23.1482 2.00000 62 -23.0967 2.00000 63 -23.0919 2.00000 64 -23.0037 2.00000 65 -22.9362 2.00000 66 -22.9199 2.00000 67 -22.6504 2.00000 68 -22.6469 2.00000 69 -22.6140 2.00000 70 -22.6062 2.00000 71 -22.5346 2.00000 72 -22.5314 2.00000 73 -22.4871 2.00000 74 -22.4560 2.00000 75 -22.4482 2.00000 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0.000672 -0.001556 0.000397 6.81111 9.67377 6.63282 0.002896 0.007500 0.001824 6.81111 6.38183 6.63282 0.002896 -0.007500 0.001824 0.71271 10.07042 3.90571 0.001501 -0.023148 -0.008801 0.71271 5.98518 3.90571 0.001501 0.023148 -0.008801 1.26851 11.20891 4.83395 0.007988 0.013916 0.013073 1.26851 4.84669 4.83395 0.007988 -0.013916 0.013073 2.44950 8.02780 1.64064 0.001191 0.000000 -0.003312 3.73714 8.02780 0.71600 0.011604 0.000000 -0.003030 0.19871 0.00000 16.06047 -0.014594 0.000000 0.010509 5.49923 8.02780 9.80087 0.002955 0.000000 0.009189 9.07628 0.00000 17.45842 -0.006216 0.000000 0.001867 6.41485 8.02780 8.54546 -0.008500 0.000000 -0.008784 6.21885 0.00000 6.29546 -0.007779 0.000000 -0.001176 1.07675 0.00000 9.63494 0.001973 0.000000 -0.013042 4.95181 8.02780 16.31356 0.008159 0.000000 -0.004150 9.04918 8.02780 19.85639 0.002195 0.000000 -0.003246 5.74501 0.00000 7.77241 -0.002385 0.000000 -0.007367 1.59301 0.00000 8.14548 -0.005653 0.000000 0.001299 4.43336 8.02780 17.79643 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9.62696 17.01106 -0.000300 0.014689 0.002142 6.09116 14.26352 8.84025 0.007454 0.001399 0.002066 6.09116 1.79208 8.84025 0.007454 -0.001399 0.002066 7.00025 2.29815 17.51425 0.023384 -0.016366 0.006986 7.00025 13.75745 17.51425 0.023384 0.016366 0.006986 9.44972 9.95975 9.16414 -0.005845 -0.006441 -0.011876 9.44972 6.09585 9.16414 -0.005845 0.006441 -0.011876 5.96316 1.58631 16.56559 0.018103 0.004512 -0.006929 5.96316 14.46929 16.56559 0.018103 -0.004512 -0.006929 1.30653 9.77835 8.66221 0.002815 -0.019346 -0.009127 1.30653 6.27725 8.66221 0.002815 0.019346 -0.009127 9.29032 2.04702 13.90393 0.004078 0.014902 0.007020 9.29032 14.00858 13.90393 0.004078 -0.014902 0.007020 7.10197 2.20824 1.71075 0.003416 0.027864 0.014383 7.10197 13.84736 1.71075 0.003416 -0.027864 0.014383 6.19971 10.05247 11.97887 -0.004033 -0.013750 -0.002115 6.19971 6.00313 11.97887 -0.004033 0.013750 -0.002115 0.08827 3.22108 14.87814 -0.004570 -0.000570 -0.010627 0.08827 12.83452 14.87814 -0.004570 0.000570 -0.010627 6.70418 3.74607 1.40593 0.013547 -0.007495 0.003673 6.70418 12.30953 1.40593 0.013547 0.007495 0.003673 5.98355 11.27980 11.04871 -0.000218 0.001035 0.001164 5.98355 4.77580 11.04871 -0.000218 -0.001035 0.001164 5.69640 0.00000 3.82213 -0.009831 0.000000 0.018504 1.20264 0.00000 11.88240 -0.005896 0.000000 0.012335 4.67956 8.02780 13.77458 -0.001619 0.000000 0.002963 4.36753 0.00000 4.67480 0.012853 0.000000 0.008177 2.64522 0.00000 11.13041 -0.005930 0.000000 -0.009865 3.32107 8.02780 14.59603 -0.000155 0.000000 -0.000368 8.03017 8.02780 1.52417 -0.010418 0.000000 -0.001335 4.50659 8.02780 4.03617 -0.009843 0.000000 -0.014899 5.53064 13.16450 4.36583 -0.001337 -0.001228 -0.001635 5.53064 2.89110 4.36583 -0.001337 0.001228 -0.001635 9.58206 0.00000 4.06916 0.007518 0.000000 -0.000931 7.07178 0.00000 11.86601 0.009364 0.000000 0.004436 8.44387 8.02780 14.25853 0.001692 0.000000 -0.006803 3.37473 0.00000 14.13267 -0.000191 0.000000 -0.009959 3.40855 0.00000 1.27624 -0.015233 0.000000 -0.006063 2.39686 8.02780 11.67113 -0.000840 0.000000 -0.000005 4.42553 4.98652 14.23872 0.002957 0.002486 0.010311 4.42553 11.06908 14.23872 0.002957 -0.002486 0.010311 2.74922 5.05322 2.01043 0.007129 -0.002211 -0.002754 2.74922 11.00238 2.01043 0.007129 0.002211 -0.002754 1.63311 12.85239 12.02347 -0.004072 0.003942 0.009906 1.63311 3.20321 12.02347 -0.004072 -0.003942 0.009906 1.23968 8.02780 3.37132 0.000938 0.000000 0.001759 7.47609 8.02780 4.95392 0.003326 0.000000 0.009327 2.70307 14.12840 3.68305 -0.003334 -0.000199 -0.002118 2.70307 1.92720 3.68305 -0.003334 0.000199 -0.002118 0.17266 0.00000 13.54388 -0.002286 0.000000 -0.002584 6.47052 0.00000 1.97095 0.003448 0.000000 -0.000609 5.65497 8.02780 11.90522 -0.006888 0.000000 -0.001744 6.38973 0.00000 14.97090 0.003494 0.000000 0.001684 0.39962 0.00000 0.96048 0.000139 0.000000 -0.006080 8.98147 8.02780 10.35578 -0.003749 0.000000 0.005283 1.55004 6.22640 14.05405 -0.000695 0.001356 0.004661 1.55004 9.82920 14.05405 -0.000695 -0.001356 0.004661 5.60883 5.92434 1.29212 -0.000636 0.001027 0.000530 5.60883 10.13126 1.29212 -0.000636 -0.001027 0.000530 4.40712 14.24621 11.42429 -0.009949 0.009928 0.004584 4.40712 1.80939 11.42429 -0.009949 -0.009928 0.004584 ----------------------------------------------------------------------------------- total drift: -0.036278 0.000000 -0.000870 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1579322718 eV energy without entropy= -1367.1247718574 energy(sigma->0) = -1367.14135206 d Force = 0.1687952E-02[ 0.115E-02, 0.223E-02] d Energy = 0.1693839E-02-0.589E-05 d Force = 0.1170187E+02[ 0.117E+02, 0.117E+02] d Ewald = 0.1170187E+02 0.267E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001694 1 .order -0.001688 -0.002230 -0.001146 (g-gl).g = 0.805E-02 g.g = 0.828E-02 gl.gl = 0.632E-02 g(Force) = 0.828E-02 g(Stress)= 0.000E+00 ortho = 0.308E-04 gamma = 1.27322 trial = 0.26789 opt step = 0.55131 (harmonic = 0.55131) maximal distance =0.01533913 next E = -1367.158533 (d E = -0.00229) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1261719E-03 (-0.8795642E-01) number of electron 1119.9999991 magnetization augmentation part 69.9667902 magnetization free energy = -0.134543728846E+04 energy without entropy= -0.134540419472E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1880400E-02 (-0.2019980E-02) number of electron 1119.9999991 magnetization augmentation part 69.9637164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8999 0.8999 free energy = -0.134543916886E+04 energy without entropy= -0.134540553924E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2766610E-05 (-0.9879732E-04) number of electron 1119.9999991 magnetization augmentation part 69.9772011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7202 0.9336 0.5068 free energy = -0.134543916609E+04 energy without entropy= -0.134540827042E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2804632E-03 (-0.2659858E-04) number of electron 1119.9999991 magnetization augmentation part 69.9421240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8202 1.3849 0.9343 0.1414 free energy = -0.134543944656E+04 energy without entropy= -0.134540151869E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.3059643E-03 (-0.1720482E-03) number of electron 1119.9999991 magnetization augmentation part 69.9701794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9194 2.1768 0.9655 0.4025 0.1328 free energy = -0.134543914059E+04 energy without entropy= -0.134540682847E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.8149895E-04 (-0.9616665E-04) number of electron 1119.9999991 magnetization augmentation part 69.9683804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9468 2.3070 0.9514 0.9514 0.3905 0.1336 free energy = -0.134543905909E+04 energy without entropy= -0.134540628277E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.4247995E-06 (-0.4560617E-05) number of electron 1119.9999991 magnetization augmentation part 69.9683804 magnetization free energy = -0.134543905867E+04 energy without entropy= -0.134540591670E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1000 2 -39.9401 3 -39.8833 4 -39.8833 5 -44.3412 6 -44.3412 7 -43.0078 8 -43.0078 9 -42.9025 10 -42.9227 11 -41.4750 12 -41.4750 13 -39.9549 14 -39.9549 15 -42.8117 16 -42.8117 17 -94.8975 18 -94.8975 19 -94.9222 20 -94.9222 21 -99.5778 22 -99.5778 23 -99.0678 24 -99.0678 25 -96.5095 26 -96.5095 27 -98.3872 28 -98.3872 29 -96.1714 30 -96.1714 31 -98.2259 32 -98.2259 33 -74.7567 34 -74.7567 35 -74.7076 36 -74.7076 37 -74.6566 38 -74.6566 39 -74.7689 40 -74.7689 41 -74.8725 42 -74.8725 43 -74.6248 44 -74.6248 45 -74.0674 46 -74.0674 47 -74.0588 48 -74.0588 49 -76.1555 50 -75.8060 51 -75.8060 52 -76.1090 53 -76.1090 54 -78.6456 55 -78.6456 56 -79.0589 57 -79.0589 58 -78.9925 59 -78.9925 60 -79.2017 61 -79.2017 62 -78.6705 63 -78.6705 64 -78.6943 65 -78.6943 66 -79.4133 67 -79.4133 68 -78.5361 69 -78.5361 70 -79.3469 71 -80.3414 72 -80.3414 73 -79.3182 74 -79.3182 75 -79.3626 76 -79.3626 77 -80.0314 78 -80.0314 79 -79.2807 80 -75.7215 81 -75.7215 82 -77.8590 83 -77.8590 84 -75.9493 85 -75.9493 86 -77.9386 87 -77.9386 88 -75.9525 89 -75.9525 90 -77.9762 91 -77.9762 92 -76.1617 93 -76.1617 94 -78.1196 95 -78.1196 96 -75.7224 97 -75.7224 98 -78.0598 99 -78.0598 100 -75.8446 101 -75.8446 102 -77.9222 103 -77.9222 104 -76.3042 105 -76.3042 106 -77.7511 107 -77.7511 108 -75.6541 109 -75.6541 110 -77.4346 111 -77.4346 112 -76.7039 113 -78.5099 114 -79.0108 115 -78.2260 116 -76.2222 117 -76.4514 118 -77.5590 119 -77.5590 120 -80.2279 121 -80.2279 122 -77.7246 123 -77.7246 124 -76.3524 125 -76.3524 126 -78.1945 127 -78.1945 128 -76.4916 129 -76.4916 130 -78.8376 131 -78.8376 132 -77.1537 133 -77.1537 134 -80.6407 135 -80.6407 136 -77.8273 137 -77.8273 138 -79.6593 139 -77.8048 140 -77.2203 141 -40.0212 142 -40.1208 143 -39.3054 144 -39.3054 145 -39.2495 146 -39.2495 147 -39.8249 148 -39.8249 149 -38.9972 150 -38.9972 151 -43.2656 152 -43.1342 153 -43.2928 154 -43.2928 155 -43.5403 156 -43.5403 157 -43.1125 158 -43.1125 159 -42.9159 160 -42.9159 161 -43.0038 162 -43.0038 163 -43.1307 164 -43.1307 165 -43.6019 166 -43.6019 167 -42.8194 168 -42.8194 169 -43.0841 170 -43.1655 171 -40.5625 172 -41.6227 173 -40.5874 174 -42.5218 175 -42.6066 176 -40.7621 177 -39.8447 178 -40.2624 179 -42.9056 180 -42.5463 181 -40.1829 182 -40.3479 183 -40.8903 184 -40.8903 185 -43.2046 186 -43.2046 187 -40.6215 188 -40.6215 189 -40.9587 190 -40.9587 191 -43.3574 192 -43.3574 193 -41.4972 194 -41.4972 195 -40.0555 196 -40.0555 197 -41.2045 198 -41.2045 199 -39.9221 200 -39.9221 201 -41.8522 202 -41.8522 203 -40.0073 204 -40.0073 205 -42.3121 206 -42.3121 207 -40.2904 208 -40.2904 209 -42.0825 210 -42.0825 211 -40.7679 212 -40.7679 213 -43.8801 214 -43.8801 215 -41.2418 216 -41.2418 217 -39.9551 218 -39.9551 219 -44.1159 220 -44.1159 221 -41.5013 222 -41.5013 223 -42.9368 224 -40.9782 225 -40.9633 226 -43.5038 227 -41.4502 228 -40.9298 229 -41.1244 230 -39.9846 231 -39.8395 232 -39.8395 233 -40.1044 234 -38.1445 235 -37.5262 236 -37.0373 237 -40.5493 238 -37.9699 239 -37.0395 240 -37.0395 241 -40.6098 242 -40.6098 243 -37.6394 244 -37.6394 245 -98.6212 246 -98.2911 247 -98.1412 248 -98.1412 249 -96.0580 250 -98.1492 251 -96.4480 252 -95.7202 253 -97.4553 254 -96.3957 255 -95.5243 256 -95.5243 257 -98.1696 258 -98.1696 259 -95.9239 260 -95.9239 E-fermi : -0.6557 XC(G=0): -5.2814 alpha+bet : -4.4302 Fermi energy: -0.6556795026 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8235 2.00000 2 -33.3236 2.00000 3 -33.3235 2.00000 4 -33.2596 2.00000 5 -32.8194 2.00000 6 -32.7111 2.00000 7 -32.5794 2.00000 8 -32.5791 2.00000 9 -30.8622 2.00000 10 -30.7013 2.00000 11 -30.3663 2.00000 12 -30.3662 2.00000 13 -30.2515 2.00000 14 -29.7770 2.00000 15 -29.7738 2.00000 16 -29.7738 2.00000 17 -28.0177 2.00000 18 -28.0103 2.00000 19 -27.4180 2.00000 20 -27.4124 2.00000 21 -26.7666 2.00000 22 -26.7609 2.00000 23 -26.6375 2.00000 24 -26.6319 2.00000 25 -25.2008 2.00000 26 -25.1997 2.00000 27 -24.8935 2.00000 28 -24.8867 2.00000 29 -24.8728 2.00000 30 -24.8692 2.00000 31 -24.7730 2.00000 32 -24.7710 2.00000 33 -24.5891 2.00000 34 -24.5862 2.00000 35 -24.5381 2.00000 36 -24.5319 2.00000 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4.83368 0.008268 0.019514 0.014392 1.26841 4.84661 4.83368 0.008268 -0.019514 0.014392 2.44950 8.02780 1.64081 0.003808 0.000000 -0.009169 3.73708 8.02780 0.71590 0.016593 0.000000 -0.002477 0.19552 0.00000 16.06184 -0.024194 0.000000 -0.038085 5.49888 8.02780 9.80002 0.004073 0.000000 0.004779 9.07347 0.00000 17.46060 0.049536 0.000000 -0.029941 6.41466 8.02780 8.54459 -0.008813 0.000000 -0.008172 6.21858 0.00000 6.29596 -0.005592 0.000000 0.010304 1.07655 0.00000 9.63594 0.002809 0.000000 -0.013046 4.95178 8.02780 16.31318 0.006489 0.000000 -0.001700 9.04841 8.02780 19.85620 0.002452 0.000000 0.007178 5.74503 0.00000 7.77354 0.009054 0.000000 -0.017213 1.59252 0.00000 8.14609 0.000669 0.000000 -0.000419 4.43311 8.02780 17.79620 -0.019572 0.000000 0.007769 0.33014 8.02780 18.56426 -0.015802 0.000000 0.008617 5.62807 2.49169 12.89872 -0.003359 -0.002615 0.003508 5.62807 13.56391 12.89872 -0.003359 0.002615 0.003508 1.32119 2.60493 2.51593 0.001777 -0.004684 0.001769 1.32119 13.45067 2.51593 0.001777 0.004684 0.001769 0.26762 10.38733 12.77289 0.000007 -0.003951 0.006164 0.26762 5.66827 12.77289 0.000007 0.003951 0.006164 6.39968 1.97010 14.18408 0.005249 0.001507 0.008397 6.39968 14.08550 14.18408 0.005249 -0.001507 0.008397 0.31657 2.14017 1.41002 -0.000110 0.008527 0.000380 0.31657 13.91543 1.41002 -0.000110 -0.008527 0.000380 8.90283 9.97213 11.57045 0.004197 -0.006805 0.001800 8.90283 6.08347 11.57045 0.004197 0.006805 0.001800 1.26851 5.95096 16.32063 -0.000236 0.012471 -0.007020 1.26851 10.10464 16.32063 -0.000236 -0.012471 -0.007020 4.73085 13.85638 9.45639 -0.013810 -0.001187 0.009066 4.73085 2.19922 9.45639 -0.013810 0.001187 0.009066 9.55237 6.42896 17.01059 -0.004166 -0.012501 0.003972 9.55237 9.62664 17.01059 -0.004166 0.012501 0.003972 6.09035 14.26350 8.84035 0.027805 0.010228 0.004279 6.09035 1.79210 8.84035 0.027805 -0.010228 0.004279 7.00218 2.29576 17.52163 0.035542 -0.011457 0.009219 7.00218 13.75984 17.52163 0.035542 0.011457 0.009219 9.44975 9.96029 9.16383 -0.009562 -0.010263 -0.006826 9.44975 6.09531 9.16383 -0.009562 0.010263 -0.006826 5.97104 1.58523 16.56547 0.016955 0.025720 0.023076 5.97104 14.47037 16.56547 0.016955 -0.025720 0.023076 1.30656 9.77845 8.66164 -0.002984 -0.018502 -0.009947 1.30656 6.27715 8.66164 -0.002984 0.018502 -0.009947 9.29039 2.04702 13.90432 0.004128 0.014166 0.006595 9.29039 14.00858 13.90432 0.004128 -0.014166 0.006595 7.10141 2.20816 1.71190 -0.001716 0.005712 0.005963 7.10141 13.84744 1.71190 -0.001716 -0.005712 0.005963 6.19997 10.05252 11.97820 -0.004186 -0.006291 -0.001123 6.19997 6.00308 11.97820 -0.004186 0.006291 -0.001123 0.08778 3.22138 14.87846 -0.004407 -0.000221 -0.012606 0.08778 12.83422 14.87846 -0.004407 0.000221 -0.012606 6.70406 3.74574 1.40621 0.008132 -0.005470 -0.002007 6.70406 12.30986 1.40621 0.008132 0.005470 -0.002007 5.98304 11.27961 11.04845 -0.006335 0.006934 -0.013804 5.98304 4.77599 11.04845 -0.006335 -0.006934 -0.013804 5.69522 0.00000 3.82260 -0.011439 0.000000 0.029484 1.20295 0.00000 11.88350 -0.006864 0.000000 0.009946 4.68045 8.02780 13.77415 -0.004261 0.000000 0.005474 4.36649 0.00000 4.67563 0.018849 0.000000 0.010224 2.64471 0.00000 11.13012 0.003620 0.000000 -0.007239 3.32137 8.02780 14.59466 -0.008368 0.000000 -0.001102 8.03009 8.02780 1.52438 -0.010579 0.000000 -0.002738 4.50664 8.02780 4.03575 -0.008446 0.000000 -0.015108 5.53032 13.16479 4.36637 -0.001103 0.000302 -0.002731 5.53032 2.89081 4.36637 -0.001103 -0.000302 -0.002731 9.58224 0.00000 4.06888 0.006834 0.000000 -0.000557 7.07249 0.00000 11.86707 0.007497 0.000000 0.002047 8.44458 8.02780 14.25834 0.000648 0.000000 -0.006872 3.37457 0.00000 14.13199 0.000106 0.000000 -0.009135 3.40774 0.00000 1.27627 -0.012943 0.000000 -0.006732 2.39661 8.02780 11.67029 -0.000049 0.000000 0.000466 4.42571 4.98635 14.23934 0.002018 0.002618 0.007924 4.42571 11.06925 14.23934 0.002018 -0.002618 0.007924 2.74925 5.05387 2.01015 0.007527 -0.002834 -0.003440 2.74925 11.00173 2.01015 0.007527 0.002834 -0.003440 1.63258 12.85237 12.02363 -0.002295 0.003505 0.008851 1.63258 3.20323 12.02363 -0.002295 -0.003505 0.008851 1.23984 8.02780 3.37182 0.002734 0.000000 0.002906 7.47713 8.02780 4.95238 0.000705 0.000000 0.014092 2.70245 14.12848 3.68345 -0.002786 -0.000772 -0.003478 2.70245 1.92712 3.68345 -0.002786 0.000772 -0.003478 0.17201 0.00000 13.54439 -0.000141 0.000000 -0.003752 6.47032 0.00000 1.97223 0.002046 0.000000 -0.001125 5.65469 8.02780 11.90476 -0.004785 0.000000 -0.003262 6.38968 0.00000 14.97155 0.004444 0.000000 0.003468 0.39968 0.00000 0.96018 -0.000692 0.000000 -0.006431 8.98287 8.02780 10.35475 -0.006183 0.000000 0.008895 1.55015 6.22627 14.05319 -0.001470 0.001593 0.006623 1.55015 9.82933 14.05319 -0.001470 -0.001593 0.006623 5.60865 5.92508 1.29157 -0.002048 -0.000197 -0.000141 5.60865 10.13052 1.29157 -0.002048 0.000197 -0.000141 4.40724 14.24642 11.42505 -0.010931 0.009175 0.003136 4.40724 1.80918 11.42505 -0.010931 -0.009175 0.003136 ----------------------------------------------------------------------------------- total drift: -0.042903 0.000000 0.004423 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1585433037 eV energy without entropy= -1367.1254013340 energy(sigma->0) = -1367.14197232 d Force = 0.5988814E-03[-0.150E-04, 0.121E-02] d Energy = 0.6110319E-03-0.122E-04 d Force = 0.1240388E+02[ 0.124E+02, 0.124E+02] d Ewald = 0.1240388E+02-0.261E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1023809E-02 (-0.5139301E-01) number of electron 1119.9999993 magnetization augmentation part 69.9666979 magnetization free energy = -0.134544008290E+04 energy without entropy= -0.134540700087E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1112651E-02 (-0.1194806E-02) number of electron 1119.9999993 magnetization augmentation part 69.9653646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9571 0.9571 free energy = -0.134544119555E+04 energy without entropy= -0.134540793763E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.4777445E-04 (-0.6166855E-04) number of electron 1119.9999993 magnetization augmentation part 69.9692938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9733 1.1000 0.8467 free energy = -0.134544114778E+04 energy without entropy= -0.134540860026E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1067644E-03 (-0.5468279E-04) number of electron 1119.9999993 magnetization augmentation part 69.9528063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8909 1.5024 0.9623 0.2079 free energy = -0.134544125454E+04 energy without entropy= -0.134540544500E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3283707E-04 (-0.1841185E-04) number of electron 1119.9999993 magnetization augmentation part 69.9759672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9012 2.0801 0.9809 0.4065 0.1373 free energy = -0.134544122171E+04 energy without entropy= -0.134541020198E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1010239E-03 (-0.4315094E-04) number of electron 1119.9999993 magnetization augmentation part 69.9671527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9397 2.2453 0.9651 0.9651 0.3843 0.1387 free energy = -0.134544112068E+04 energy without entropy= -0.134540814505E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.3795620E-05 (-0.2389092E-05) number of electron 1119.9999993 magnetization augmentation part 69.9671527 magnetization free energy = -0.134544112448E+04 energy without entropy= -0.134540802785E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1029 2 -39.9390 3 -39.8837 4 -39.8837 5 -44.3421 6 -44.3421 7 -43.0061 8 -43.0061 9 -42.9059 10 -42.9212 11 -41.4753 12 -41.4753 13 -39.9591 14 -39.9591 15 -42.8118 16 -42.8118 17 -94.8971 18 -94.8971 19 -94.9226 20 -94.9226 21 -99.5790 22 -99.5790 23 -99.0684 24 -99.0684 25 -96.5107 26 -96.5107 27 -98.3883 28 -98.3883 29 -96.1715 30 -96.1715 31 -98.2249 32 -98.2249 33 -74.7571 34 -74.7571 35 -74.7024 36 -74.7024 37 -74.6607 38 -74.6607 39 -74.7705 40 -74.7705 41 -74.8727 42 -74.8727 43 -74.6276 44 -74.6276 45 -74.0664 46 -74.0664 47 -74.0570 48 -74.0570 49 -76.1521 50 -75.8062 51 -75.8062 52 -76.1114 53 -76.1114 54 -78.6477 55 -78.6477 56 -79.0615 57 -79.0615 58 -78.9939 59 -78.9939 60 -79.2040 61 -79.2040 62 -78.6713 63 -78.6713 64 -78.6910 65 -78.6910 66 -79.4124 67 -79.4124 68 -78.5377 69 -78.5377 70 -79.3464 71 -80.3425 72 -80.3425 73 -79.3171 74 -79.3171 75 -79.3637 76 -79.3637 77 -80.0305 78 -80.0305 79 -79.2811 80 -75.7208 81 -75.7208 82 -77.8548 83 -77.8548 84 -75.9549 85 -75.9549 86 -77.9367 87 -77.9367 88 -75.9511 89 -75.9511 90 -77.9770 91 -77.9770 92 -76.1622 93 -76.1622 94 -78.1245 95 -78.1245 96 -75.7214 97 -75.7214 98 -78.0592 99 -78.0592 100 -75.8466 101 -75.8466 102 -77.9243 103 -77.9243 104 -76.3045 105 -76.3045 106 -77.7504 107 -77.7504 108 -75.6538 109 -75.6538 110 -77.4329 111 -77.4329 112 -76.7072 113 -78.5103 114 -79.0134 115 -78.2280 116 -76.2245 117 -76.4523 118 -77.5584 119 -77.5584 120 -80.2289 121 -80.2289 122 -77.7245 123 -77.7245 124 -76.3545 125 -76.3545 126 -78.1946 127 -78.1946 128 -76.4866 129 -76.4866 130 -78.8370 131 -78.8370 132 -77.1573 133 -77.1573 134 -80.6421 135 -80.6421 136 -77.8246 137 -77.8246 138 -79.6611 139 -77.8048 140 -77.2201 141 -40.0103 142 -40.1231 143 -39.3102 144 -39.3102 145 -39.2494 146 -39.2494 147 -39.8248 148 -39.8248 149 -38.9889 150 -38.9889 151 -43.2673 152 -43.1328 153 -43.2992 154 -43.2992 155 -43.5437 156 -43.5437 157 -43.1140 158 -43.1140 159 -42.9116 160 -42.9116 161 -43.0037 162 -43.0037 163 -43.1349 164 -43.1349 165 -43.5975 166 -43.5975 167 -42.8175 168 -42.8175 169 -43.0880 170 -43.1596 171 -40.5555 172 -41.6226 173 -40.6023 174 -42.5223 175 -42.6085 176 -40.7659 177 -39.8471 178 -40.2615 179 -42.9101 180 -42.5453 181 -40.1785 182 -40.3504 183 -40.8888 184 -40.8888 185 -43.2044 186 -43.2044 187 -40.6197 188 -40.6197 189 -40.9574 190 -40.9574 191 -43.3577 192 -43.3577 193 -41.4977 194 -41.4977 195 -40.0562 196 -40.0562 197 -41.2027 198 -41.2027 199 -39.9260 200 -39.9260 201 -41.8486 202 -41.8486 203 -39.9938 204 -39.9938 205 -42.3104 206 -42.3104 207 -40.2918 208 -40.2918 209 -42.0823 210 -42.0823 211 -40.7728 212 -40.7728 213 -43.8856 214 -43.8856 215 -41.2387 216 -41.2387 217 -39.9595 218 -39.9595 219 -44.1199 220 -44.1199 221 -41.4998 222 -41.4998 223 -42.9445 224 -40.9762 225 -40.9646 226 -43.5104 227 -41.4510 228 -40.9287 229 -41.1217 230 -39.9850 231 -39.8400 232 -39.8400 233 -40.1047 234 -38.1443 235 -37.5272 236 -37.0375 237 -40.5498 238 -37.9689 239 -37.0378 240 -37.0378 241 -40.6099 242 -40.6099 243 -37.6387 244 -37.6387 245 -98.6210 246 -98.2901 247 -98.1416 248 -98.1416 249 -96.0600 250 -98.1482 251 -96.4472 252 -95.7209 253 -97.4564 254 -96.3956 255 -95.5252 256 -95.5252 257 -98.1675 258 -98.1675 259 -95.9236 260 -95.9236 E-fermi : -0.6554 XC(G=0): -5.2808 alpha+bet : -4.4302 Fermi energy: -0.6553542381 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8209 2.00000 2 -33.3238 2.00000 3 -33.3236 2.00000 4 -33.2601 2.00000 5 -32.8196 2.00000 6 -32.7115 2.00000 7 -32.5799 2.00000 8 -32.5795 2.00000 9 -30.8620 2.00000 10 -30.7004 2.00000 11 -30.3657 2.00000 12 -30.3656 2.00000 13 -30.2525 2.00000 14 -29.7770 2.00000 15 -29.7722 2.00000 16 -29.7721 2.00000 17 -28.0197 2.00000 18 -28.0123 2.00000 19 -27.4170 2.00000 20 -27.4114 2.00000 21 -26.7665 2.00000 22 -26.7608 2.00000 23 -26.6363 2.00000 24 -26.6307 2.00000 25 -25.2045 2.00000 26 -25.2034 2.00000 27 -24.8943 2.00000 28 -24.8875 2.00000 29 -24.8760 2.00000 30 -24.8724 2.00000 31 -24.7734 2.00000 32 -24.7714 2.00000 33 -24.5874 2.00000 34 -24.5845 2.00000 35 -24.5370 2.00000 36 -24.5308 2.00000 37 -24.3359 2.00000 38 -24.1476 2.00000 39 -24.1200 2.00000 40 -24.0874 2.00000 41 -24.0483 2.00000 42 -24.0445 2.00000 43 -23.9346 2.00000 44 -23.8472 2.00000 45 -23.8245 2.00000 46 -23.8133 2.00000 47 -23.8047 2.00000 48 -23.7635 2.00000 49 -23.6844 2.00000 50 -23.6627 2.00000 51 -23.5053 2.00000 52 -23.4850 2.00000 53 -23.3298 2.00000 54 -23.3010 2.00000 55 -23.2949 2.00000 56 -23.2830 2.00000 57 -23.2799 2.00000 58 -23.2770 2.00000 59 -23.2059 2.00000 60 -23.2024 2.00000 61 -23.1489 2.00000 62 -23.0990 2.00000 63 -23.0943 2.00000 64 -23.0056 2.00000 65 -22.9374 2.00000 66 -22.9209 2.00000 67 -22.6507 2.00000 68 -22.6472 2.00000 69 -22.6173 2.00000 70 -22.6096 2.00000 71 -22.5356 2.00000 72 -22.5325 2.00000 73 -22.4879 2.00000 74 -22.4555 2.00000 75 -22.4480 2.00000 76 -22.4377 2.00000 77 -22.4151 2.00000 78 -22.4041 2.00000 79 -22.3529 2.00000 80 -22.3171 2.00000 81 -22.3041 2.00000 82 -22.2997 2.00000 83 -22.2369 2.00000 84 -22.1680 2.00000 85 -22.1643 2.00000 86 -21.9081 2.00000 87 -21.7588 2.00000 88 -21.7551 2.00000 89 -21.4140 2.00000 90 -21.2654 2.00000 91 -21.1763 2.00000 92 -21.1600 2.00000 93 -21.1280 2.00000 94 -21.0440 2.00000 95 -20.9402 2.00000 96 -20.8771 2.00000 97 -20.7551 2.00000 98 -20.7474 2.00000 99 -20.7387 2.00000 100 -20.7069 2.00000 101 -20.6789 2.00000 102 -20.6760 2.00000 103 -20.5996 2.00000 104 -20.5730 2.00000 105 -20.4510 2.00000 106 -20.4425 2.00000 107 -20.4103 2.00000 108 -20.3709 2.00000 109 -20.3369 2.00000 110 -20.3360 2.00000 111 -20.2064 2.00000 112 -20.1956 2.00000 113 -19.2042 2.00000 114 -19.1939 2.00000 115 -19.1826 2.00000 116 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1.26829 5.95143 16.32075 -0.000674 0.012134 -0.002590 1.26829 10.10417 16.32075 -0.000674 -0.012134 -0.002590 4.73084 13.85668 9.45691 -0.013793 -0.003674 0.004806 4.73084 2.19892 9.45691 -0.013793 0.003674 0.004806 9.55216 6.42901 17.01031 -0.011789 -0.007232 0.004007 9.55216 9.62659 17.01031 -0.011789 0.007232 0.004007 6.09020 14.26364 8.84048 0.011609 0.000687 -0.002163 6.09020 1.79196 8.84048 0.011609 -0.000687 -0.002163 7.00413 2.29386 17.52709 0.006464 -0.014264 0.005824 7.00413 13.76174 17.52709 0.006464 0.014264 0.005824 9.44963 9.96051 9.16351 -0.004969 -0.009704 -0.010555 9.44963 6.09509 9.16351 -0.004969 0.009704 -0.010555 5.97700 1.58486 16.56574 0.011360 0.012921 0.004482 5.97700 14.47074 16.56574 0.011360 -0.012921 0.004482 1.30653 9.77823 8.66108 -0.001569 -0.018487 -0.008408 1.30653 6.27737 8.66108 -0.001569 0.018487 -0.008408 9.29051 2.04724 13.90470 0.003611 0.006856 0.004196 9.29051 14.00836 13.90470 0.003611 -0.006856 0.004196 7.10098 2.20820 1.71283 -0.004732 -0.009953 0.000674 7.10098 13.84740 1.71283 -0.004732 0.009953 0.000674 6.20010 10.05245 11.97769 -0.004625 -0.001915 -0.001530 6.20010 6.00315 11.97769 -0.004625 0.001915 -0.001530 0.08736 3.22160 14.87849 -0.002646 0.001813 -0.012570 0.08736 12.83400 14.87849 -0.002646 -0.001813 -0.012570 6.70411 3.74542 1.40638 0.002212 -0.000772 -0.008112 6.70411 12.31018 1.40638 0.002212 0.000772 -0.008112 5.98257 11.27958 11.04805 -0.006620 0.007593 -0.015575 5.98257 4.77602 11.04805 -0.006620 -0.007593 -0.015575 5.69418 0.00000 3.82339 -0.004471 0.000000 0.009213 1.20306 0.00000 11.88445 -0.003392 0.000000 0.001573 4.68102 8.02780 13.77392 -0.002229 0.000000 -0.001536 4.36604 0.00000 4.67638 -0.000647 0.000000 0.007578 2.64440 0.00000 11.12980 0.006682 0.000000 -0.005269 3.32145 8.02780 14.59364 -0.002131 0.000000 -0.000607 8.02987 8.02780 1.52448 -0.010577 0.000000 -0.003294 4.50654 8.02780 4.03521 -0.006912 0.000000 -0.014854 5.53008 13.16500 4.36671 -0.000999 0.001076 -0.003756 5.53008 2.89060 4.36671 -0.000999 -0.001076 -0.003756 9.58248 0.00000 4.06867 0.005971 0.000000 -0.000231 7.07312 0.00000 11.86786 0.004602 0.000000 0.001305 8.44511 8.02780 14.25810 -0.000531 0.000000 -0.006424 3.37446 0.00000 14.13136 0.000943 0.000000 -0.005829 3.40694 0.00000 1.27619 -0.011123 0.000000 -0.005619 2.39643 8.02780 11.66969 0.001261 0.000000 0.000828 4.42588 4.98627 14.23991 0.001583 0.002980 0.006525 4.42588 11.06933 14.23991 0.001583 -0.002980 0.006525 2.74939 5.05429 2.00989 0.007156 -0.002947 -0.003415 2.74939 11.00131 2.00989 0.007156 0.002947 -0.003415 1.63216 12.85241 12.02388 -0.001354 0.002845 0.007409 1.63216 3.20319 12.02388 -0.001354 -0.002845 0.007409 1.24000 8.02780 3.37223 0.003232 0.000000 0.003352 7.47789 8.02780 4.95149 -0.000671 0.000000 0.017323 2.70195 14.12853 3.68369 -0.004101 -0.001107 -0.003924 2.70195 1.92707 3.68369 -0.004101 0.001107 -0.003924 0.17154 0.00000 13.54471 -0.000985 0.000000 -0.001635 6.47022 0.00000 1.97313 0.002118 0.000000 -0.002734 5.65442 8.02780 11.90437 -0.003075 0.000000 -0.004093 6.38971 0.00000 14.97207 0.005015 0.000000 0.002224 0.39971 0.00000 0.95987 -0.001594 0.000000 -0.007658 8.98379 8.02780 10.35415 -0.008050 0.000000 0.008781 1.55021 6.22620 14.05267 -0.002018 0.001238 0.007356 1.55021 9.82940 14.05267 -0.002018 -0.001238 0.007356 5.60849 5.92562 1.29117 -0.003741 -0.000955 -0.000250 5.60849 10.12998 1.29117 -0.003741 0.000955 -0.000250 4.40715 14.24671 11.42564 -0.010390 0.008679 0.001278 4.40715 1.80889 11.42564 -0.010390 -0.008679 0.001278 ----------------------------------------------------------------------------------- total drift: -0.053945 0.000000 0.001942 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1597509710 eV energy without entropy= -1367.1266543449 energy(sigma->0) = -1367.14320266 d Force = 0.1196218E-02[ 0.747E-03, 0.165E-02] d Energy = 0.1207667E-02-0.114E-04 d Force = 0.9942869E+01[ 0.995E+01, 0.994E+01] d Ewald = 0.9942872E+01-0.257E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001208 1 .order -0.001196 -0.001645 -0.000747 (g-gl).g = 0.522E-02 g.g = 0.510E-02 gl.gl = 0.828E-02 g(Force) = 0.510E-02 g(Stress)= 0.000E+00 ortho =-0.528E-04 gamma = 0.62979 trial = 0.32457 opt step = 0.59463 (harmonic = 0.59463) maximal distance =0.01090596 next E = -1367.160050 (d E = -0.00151) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3099977E-03 (-0.3557888E-01) number of electron 1119.9999994 magnetization augmentation part 69.9664472 magnetization free energy = -0.134544143068E+04 energy without entropy= -0.134540836494E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7698455E-03 (-0.8270657E-03) number of electron 1119.9999994 magnetization augmentation part 69.9657201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9584 0.9584 free energy = -0.134544220053E+04 energy without entropy= -0.134540906107E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3580697E-04 (-0.4440107E-04) number of electron 1119.9999994 magnetization augmentation part 69.9668818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0319 0.8952 1.1687 free energy = -0.134544216472E+04 energy without entropy= -0.134540917216E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.1255450E-04 (-0.6941620E-04) number of electron 1119.9999994 magnetization augmentation part 69.9650111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1309 2.0077 0.9954 0.3898 free energy = -0.134544217727E+04 energy without entropy= -0.134540888417E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.2703234E-04 (-0.3075579E-04) number of electron 1119.9999994 magnetization augmentation part 69.9675521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0745 2.1802 0.8682 0.8682 0.3815 free energy = -0.134544215024E+04 energy without entropy= -0.134540932837E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.1900784E-04 (-0.2222801E-05) number of electron 1119.9999994 magnetization augmentation part 69.9613730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9752 2.3163 1.0200 1.0200 0.3823 0.1376 free energy = -0.134544216925E+04 energy without entropy= -0.134540805731E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1840352E-04 (-0.1129298E-05) number of electron 1119.9999994 magnetization augmentation part 69.9664861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 2.3849 1.0741 1.0741 0.6041 0.3876 0.1365 free energy = -0.134544215085E+04 energy without entropy= -0.134540910155E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1514520E-05 (-0.2056912E-07) number of electron 1119.9999994 magnetization augmentation part 69.9664861 magnetization free energy = -0.134544215236E+04 energy without entropy= -0.134540904555E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1054 2 -39.9379 3 -39.8836 4 -39.8836 5 -44.3430 6 -44.3430 7 -43.0047 8 -43.0047 9 -42.9095 10 -42.9197 11 -41.4754 12 -41.4754 13 -39.9628 14 -39.9628 15 -42.8120 16 -42.8120 17 -94.8966 18 -94.8966 19 -94.9227 20 -94.9227 21 -99.5803 22 -99.5803 23 -99.0688 24 -99.0688 25 -96.5117 26 -96.5117 27 -98.3891 28 -98.3891 29 -96.1715 30 -96.1715 31 -98.2236 32 -98.2236 33 -74.7573 34 -74.7573 35 -74.6980 36 -74.6980 37 -74.6644 38 -74.6644 39 -74.7719 40 -74.7719 41 -74.8729 42 -74.8729 43 -74.6298 44 -74.6298 45 -74.0661 46 -74.0661 47 -74.0554 48 -74.0554 49 -76.1490 50 -75.8062 51 -75.8062 52 -76.1133 53 -76.1133 54 -78.6494 55 -78.6494 56 -79.0639 57 -79.0639 58 -78.9954 59 -78.9954 60 -79.2063 61 -79.2063 62 -78.6721 63 -78.6721 64 -78.6882 65 -78.6882 66 -79.4119 67 -79.4119 68 -78.5391 69 -78.5391 70 -79.3456 71 -80.3434 72 -80.3434 73 -79.3163 74 -79.3163 75 -79.3646 76 -79.3646 77 -80.0296 78 -80.0296 79 -79.2813 80 -75.7200 81 -75.7200 82 -77.8511 83 -77.8511 84 -75.9595 85 -75.9595 86 -77.9351 87 -77.9351 88 -75.9498 89 -75.9498 90 -77.9776 91 -77.9776 92 -76.1626 93 -76.1626 94 -78.1287 95 -78.1287 96 -75.7204 97 -75.7204 98 -78.0584 99 -78.0584 100 -75.8481 101 -75.8481 102 -77.9258 103 -77.9258 104 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-0.001077 0.26728 10.38724 12.77274 -0.005326 0.001827 -0.001139 0.26728 5.66836 12.77274 -0.005326 -0.001827 -0.001139 6.39901 1.97033 14.18553 0.005367 0.009780 0.001387 6.39901 14.08527 14.18553 0.005367 -0.009780 0.001387 0.31627 2.14020 1.40921 -0.000555 0.012617 0.003041 0.31627 13.91540 1.40921 -0.000555 -0.012617 0.003041 8.90273 9.97223 11.57031 0.001710 -0.007475 -0.001725 8.90273 6.08337 11.57031 0.001710 0.007475 -0.001725 1.26810 5.95181 16.32084 -0.001044 0.011869 0.001051 1.26810 10.10379 16.32084 -0.001044 -0.011869 0.001051 4.73082 13.85693 9.45733 -0.013968 -0.005807 0.001602 4.73082 2.19867 9.45733 -0.013968 0.005807 0.001602 9.55198 6.42904 17.01007 -0.018235 -0.002937 0.003966 9.55198 9.62656 17.01007 -0.018235 0.002937 0.003966 6.09008 14.26376 8.84060 -0.001849 -0.007204 -0.007483 6.09008 1.79184 8.84060 -0.001849 0.007204 -0.007483 7.00575 2.29227 17.53164 -0.017218 -0.016653 0.003139 7.00575 13.76333 17.53164 -0.017218 0.016653 0.003139 9.44952 9.96070 9.16323 -0.001270 -0.009289 -0.013644 9.44952 6.09490 9.16323 -0.001270 0.009289 -0.013644 5.98195 1.58455 16.56596 0.006836 0.002389 -0.010732 5.98195 14.47105 16.56596 0.006836 -0.002389 -0.010732 1.30651 9.77805 8.66061 -0.000398 -0.018554 -0.007218 1.30651 6.27755 8.66061 -0.000398 0.018554 -0.007218 9.29060 2.04743 13.90501 0.003147 0.000889 0.002192 9.29060 14.00817 13.90501 0.003147 -0.000889 0.002192 7.10062 2.20823 1.71360 -0.007230 -0.023087 -0.003987 7.10062 13.84737 1.71360 -0.007230 0.023087 -0.003987 6.20020 10.05239 11.97728 -0.005095 0.001606 -0.001900 6.20020 6.00321 11.97728 -0.005095 -0.001606 -0.001900 0.08700 3.22177 14.87852 -0.001233 0.003523 -0.012461 0.08700 12.83383 14.87852 -0.001233 -0.003523 -0.012461 6.70415 3.74515 1.40652 -0.002827 0.003221 -0.013332 6.70415 12.31045 1.40652 -0.002827 -0.003221 -0.013332 5.98219 11.27955 11.04771 -0.007064 0.008173 -0.017331 5.98219 4.77605 11.04771 -0.007064 -0.008173 -0.017331 5.69332 0.00000 3.82405 0.001232 0.000000 -0.007888 1.20316 0.00000 11.88524 -0.000621 0.000000 -0.005184 4.68150 8.02780 13.77373 -0.000523 0.000000 -0.007475 4.36566 0.00000 4.67701 -0.017129 0.000000 0.005333 2.64414 0.00000 11.12954 0.009237 0.000000 -0.003646 3.32152 8.02780 14.59280 0.002694 0.000000 -0.000099 8.02969 8.02780 1.52457 -0.009596 0.000000 -0.003992 4.50647 8.02780 4.03476 -0.004789 0.000000 -0.014612 5.52988 13.16518 4.36699 -0.001437 0.001747 -0.004759 5.52988 2.89042 4.36699 -0.001437 -0.001747 -0.004759 9.58268 0.00000 4.06850 0.005272 0.000000 0.000621 7.07365 0.00000 11.86852 0.003349 0.000000 0.001350 8.44555 8.02780 14.25790 -0.001632 0.000000 -0.006339 3.37436 0.00000 14.13083 0.001867 0.000000 -0.004207 3.40628 0.00000 1.27613 -0.009920 0.000000 -0.004930 2.39628 8.02780 11.66919 0.001831 0.000000 0.000146 4.42601 4.98621 14.24038 0.001513 0.003452 0.005161 4.42601 11.06939 14.24038 0.001513 -0.003452 0.005161 2.74950 5.05464 2.00967 0.006723 -0.003406 -0.003302 2.74950 11.00096 2.00967 0.006723 0.003406 -0.003302 1.63182 12.85244 12.02409 -0.000078 0.002460 0.005277 1.63182 3.20316 12.02409 -0.000078 -0.002460 0.005277 1.24013 8.02780 3.37257 0.002996 0.000000 0.002725 7.47852 8.02780 4.95075 -0.002238 0.000000 0.020012 2.70154 14.12857 3.68388 -0.004152 -0.001535 -0.004995 2.70154 1.92703 3.68388 -0.004152 0.001535 -0.004995 0.17115 0.00000 13.54497 0.000885 0.000000 -0.001100 6.47013 0.00000 1.97388 0.001167 0.000000 -0.003416 5.65419 8.02780 11.90405 -0.001808 0.000000 -0.005475 6.38974 0.00000 14.97250 0.004991 0.000000 0.001330 0.39974 0.00000 0.95960 -0.002411 0.000000 -0.007333 8.98456 8.02780 10.35365 -0.009344 0.000000 0.010367 1.55026 6.22614 14.05224 -0.002852 0.001223 0.008132 1.55026 9.82946 14.05224 -0.002852 -0.001223 0.008132 5.60836 5.92606 1.29084 -0.004283 -0.001788 -0.000026 5.60836 10.12954 1.29084 -0.004283 0.001788 -0.000026 4.40708 14.24695 11.42614 -0.010100 0.008231 -0.000475 4.40708 1.80865 11.42614 -0.010100 -0.008231 -0.000475 ----------------------------------------------------------------------------------- total drift: -0.049748 0.000000 0.006557 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1600634419 eV energy without entropy= -1367.1269566298 energy(sigma->0) = -1367.14351004 d Force = 0.3030167E-03[-0.157E-04, 0.622E-03] d Energy = 0.3124709E-03-0.945E-05 d Force = 0.8281916E+01[ 0.829E+01, 0.828E+01] d Ewald = 0.8281916E+01-0.237E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1232256E-02 (-0.5398796E-01) number of electron 1119.9999995 magnetization augmentation part 69.9659716 magnetization free energy = -0.134544338310E+04 energy without entropy= -0.134541028682E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1149524E-02 (-0.1233990E-02) number of electron 1119.9999995 magnetization augmentation part 69.9701036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8363 0.8363 free energy = -0.134544453262E+04 energy without entropy= -0.134541236712E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.2748798E-03 (-0.8673233E-04) number of electron 1119.9999996 magnetization augmentation part 69.9441589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5417 0.9021 0.1814 free energy = -0.134544480750E+04 energy without entropy= -0.134540741742E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.3165078E-03 (-0.3524532E-04) number of electron 1119.9999995 magnetization augmentation part 69.9735029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8507 1.4496 0.9693 0.1332 free energy = -0.134544449100E+04 energy without entropy= -0.134541309384E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.3279987E-05 (-0.4985238E-04) number of electron 1119.9999995 magnetization augmentation part 69.9643197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9044 2.1109 0.9722 0.4018 0.1328 free energy = -0.134544449428E+04 energy without entropy= -0.134541115600E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3603879E-04 (-0.4865405E-04) number of electron 1119.9999995 magnetization augmentation part 69.9670273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9324 2.2871 0.9329 0.9329 0.1327 0.3762 free energy = -0.134544445824E+04 energy without entropy= -0.134541159050E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1000881E-06 (-0.2513175E-05) number of electron 1119.9999995 magnetization augmentation part 69.9670273 magnetization free energy = -0.134544445834E+04 energy without entropy= -0.134541141410E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1056 2 -39.9370 3 -39.8832 4 -39.8832 5 -44.3439 6 -44.3439 7 -43.0029 8 -43.0029 9 -42.9095 10 -42.9173 11 -41.4741 12 -41.4741 13 -39.9623 14 -39.9623 15 -42.8104 16 -42.8104 17 -94.8969 18 -94.8969 19 -94.9237 20 -94.9237 21 -99.5813 22 -99.5813 23 -99.0682 24 -99.0682 25 -96.5105 26 -96.5105 27 -98.3883 28 -98.3883 29 -96.1683 30 -96.1683 31 -98.2227 32 -98.2227 33 -74.7566 34 -74.7566 35 -74.6979 36 -74.6979 37 -74.6622 38 -74.6622 39 -74.7700 40 -74.7700 41 -74.8738 42 -74.8738 43 -74.6290 44 -74.6290 45 -74.0690 46 -74.0690 47 -74.0577 48 -74.0577 49 -76.1452 50 -75.8036 51 -75.8036 52 -76.1164 53 -76.1164 54 -78.6500 55 -78.6500 56 -79.0638 57 -79.0638 58 -78.9952 59 -78.9952 60 -79.2050 61 -79.2050 62 -78.6713 63 -78.6713 64 -78.6890 65 -78.6890 66 -79.4176 67 -79.4176 68 -78.5368 69 -78.5368 70 -79.3458 71 -80.3420 72 -80.3420 73 -79.3154 74 -79.3154 75 -79.3647 76 -79.3647 77 -80.0283 78 -80.0283 79 -79.2823 80 -75.7164 81 -75.7164 82 -77.8514 83 -77.8514 84 -75.9568 85 -75.9568 86 -77.9347 87 -77.9347 88 -75.9512 89 -75.9512 90 -77.9760 91 -77.9760 92 -76.1624 93 -76.1624 94 -78.1276 95 -78.1276 96 -75.7188 97 -75.7188 98 -78.0564 99 -78.0564 100 -75.8446 101 -75.8446 102 -77.9235 103 -77.9235 104 -76.3030 105 -76.3030 106 -77.7482 107 -77.7482 108 -75.6514 109 -75.6514 110 -77.4301 111 -77.4301 112 -76.7126 113 -78.5092 114 -79.0171 115 -78.2302 116 -76.2270 117 -76.4511 118 -77.5567 119 -77.5567 120 -80.2324 121 -80.2324 122 -77.7229 123 -77.7229 124 -76.3541 125 -76.3541 126 -78.1936 127 -78.1936 128 -76.4778 129 -76.4778 130 -78.8356 131 -78.8356 132 -77.1622 133 -77.1622 134 -80.6449 135 -80.6449 136 -77.8171 137 -77.8171 138 -79.6646 139 -77.8046 140 -77.2181 141 -40.0027 142 -40.1172 143 -39.3101 144 -39.3101 145 -39.2457 146 -39.2457 147 -39.8275 148 -39.8275 149 -38.9838 150 -38.9838 151 -43.2702 152 -43.1320 153 -43.3011 154 -43.3011 155 -43.5457 156 -43.5457 157 -43.1133 158 -43.1133 159 -42.9053 160 -42.9053 161 -43.0046 162 -43.0046 163 -43.1376 164 -43.1376 165 -43.5934 166 -43.5934 167 -42.8132 168 -42.8132 169 -43.0907 170 -43.1585 171 -40.5545 172 -41.6215 173 -40.6158 174 -42.5220 175 -42.6149 176 -40.7690 177 -39.8469 178 -40.2595 179 -42.9156 180 -42.5469 181 -40.1783 182 -40.3504 183 -40.8864 184 -40.8864 185 -43.2062 186 -43.2062 187 -40.6163 188 -40.6163 189 -40.9560 190 -40.9560 191 -43.3625 192 -43.3625 193 -41.4965 194 -41.4965 195 -40.0550 196 -40.0550 197 -41.1987 198 -41.1987 199 -39.9259 200 -39.9259 201 -41.8439 202 -41.8439 203 -39.9790 204 -39.9790 205 -42.3074 206 -42.3074 207 -40.2885 208 -40.2885 209 -42.0813 210 -42.0813 211 -40.7782 212 -40.7782 213 -43.8868 214 -43.8868 215 -41.2329 216 -41.2329 217 -39.9664 218 -39.9664 219 -44.1249 220 -44.1249 221 -41.4893 222 -41.4893 223 -42.9572 224 -40.9747 225 -40.9624 226 -43.5182 227 -41.4488 228 -40.9255 229 -41.1181 230 -39.9855 231 -39.8416 232 -39.8416 233 -40.1070 234 -38.1423 235 -37.5270 236 -37.0376 237 -40.5520 238 -37.9653 239 -37.0328 240 -37.0328 241 -40.6108 242 -40.6108 243 -37.6368 244 -37.6368 245 -98.6202 246 -98.2889 247 -98.1435 248 -98.1435 249 -96.0615 250 -98.1496 251 -96.4434 252 -95.7213 253 -97.4591 254 -96.3941 255 -95.5239 256 -95.5239 257 -98.1661 258 -98.1661 259 -95.9219 260 -95.9219 E-fermi : -0.6560 XC(G=0): -5.2763 alpha+bet : -4.4302 Fermi energy: -0.6559773257 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8175 2.00000 2 -33.3246 2.00000 3 -33.3245 2.00000 4 -33.2623 2.00000 5 -32.8219 2.00000 6 -32.7120 2.00000 7 -32.5816 2.00000 8 -32.5812 2.00000 9 -30.8600 2.00000 10 -30.6968 2.00000 11 -30.3637 2.00000 12 -30.3637 2.00000 13 -30.2523 2.00000 14 -29.7770 2.00000 15 -29.7674 2.00000 16 -29.7673 2.00000 17 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5.95243 16.32097 0.000313 0.010771 0.001061 1.26786 10.10317 16.32097 0.000313 -0.010771 0.001061 4.73062 13.85714 9.45786 -0.011104 -0.006968 -0.002160 4.73062 2.19846 9.45786 -0.011104 0.006968 -0.002160 9.55153 6.42904 17.00986 -0.013231 -0.004110 0.006369 9.55153 9.62656 17.00986 -0.013231 0.004110 0.006369 6.08991 14.26380 8.84063 -0.005886 -0.009437 -0.007721 6.08991 1.79180 8.84063 -0.005886 0.009437 -0.007721 7.00741 2.29019 17.53701 -0.004419 -0.012874 0.005229 7.00741 13.76541 17.53701 -0.004419 0.012874 0.005229 9.44938 9.96080 9.16273 0.001206 -0.009238 -0.014433 9.44938 6.09480 9.16273 0.001206 0.009238 -0.014433 5.98785 1.58422 16.56608 0.004470 0.002891 -0.009669 5.98785 14.47138 16.56608 0.004470 -0.002891 -0.009669 1.30648 9.77759 8.65996 -0.000001 -0.017207 -0.005509 1.30648 6.27801 8.65996 -0.000001 0.017207 -0.005509 9.29076 2.04766 13.90542 0.001825 0.001364 0.000040 9.29076 14.00794 13.90542 0.001825 -0.001364 0.000040 7.10011 2.20794 1.71444 -0.003690 -0.007375 0.001787 7.10011 13.84766 1.71444 -0.003690 0.007375 0.001787 6.20026 10.05235 11.97676 -0.006459 -0.002686 -0.002311 6.20026 6.00325 11.97676 -0.006459 0.002686 -0.002311 0.08657 3.22203 14.87838 0.003493 0.007908 -0.005517 0.08657 12.83357 14.87838 0.003493 -0.007908 -0.005517 6.70415 3.74488 1.40650 -0.001610 0.004035 -0.011420 6.70415 12.31072 1.40650 -0.001610 -0.004035 -0.011420 5.98164 11.27963 11.04708 -0.001717 0.002871 -0.002819 5.98164 4.77597 11.04708 -0.001717 -0.002871 -0.002819 5.69233 0.00000 3.82472 0.005723 0.000000 -0.019232 1.20326 0.00000 11.88609 -0.001728 0.000000 -0.004624 4.68205 8.02780 13.77341 -0.001891 0.000000 -0.004948 4.36499 0.00000 4.67782 -0.018229 0.000000 0.004349 2.64396 0.00000 11.12917 0.000767 0.000000 -0.002365 3.32164 8.02780 14.59182 0.002928 0.000000 0.000771 8.02934 8.02780 1.52462 -0.008624 0.000000 -0.004445 4.50631 8.02780 4.03403 -0.004103 0.000000 -0.013593 5.52962 13.16541 4.36726 -0.002476 0.001340 -0.004689 5.52962 2.89019 4.36726 -0.002476 -0.001340 -0.004689 9.58299 0.00000 4.06830 0.004594 0.000000 0.002073 7.07431 0.00000 11.86931 0.002674 0.000000 0.000942 8.44605 8.02780 14.25757 -0.002413 0.000000 -0.005989 3.37428 0.00000 14.13016 0.002401 0.000000 -0.000897 3.40537 0.00000 1.27598 -0.007744 0.000000 -0.003910 2.39613 8.02780 11.66861 0.002908 0.000000 0.001443 4.42619 4.98618 14.24101 0.000416 0.004357 0.003710 4.42619 11.06942 14.24101 0.000416 -0.004357 0.003710 2.74973 5.05501 2.00938 0.005140 -0.003384 -0.002094 2.74973 11.00059 2.00938 0.005140 0.003384 -0.002094 1.63141 12.85251 12.02441 0.000888 0.001921 0.004366 1.63141 3.20309 12.02441 0.000888 -0.001921 0.004366 1.24033 8.02780 3.37301 0.003840 0.000000 0.000701 7.47924 8.02780 4.95016 -0.003439 0.000000 0.019102 2.70100 14.12859 3.68405 -0.004248 -0.001788 -0.005464 2.70100 1.92701 3.68405 -0.004248 0.001788 -0.005464 0.17070 0.00000 13.54526 -0.000031 0.000000 0.000338 6.47004 0.00000 1.97471 0.000436 0.000000 -0.003667 5.65390 8.02780 11.90360 -0.001220 0.000000 -0.007272 6.38984 0.00000 14.97302 0.005321 0.000000 0.000943 0.39974 0.00000 0.95920 -0.003892 0.000000 -0.007215 8.98533 8.02780 10.35321 -0.011154 0.000000 0.010906 1.55028 6.22609 14.05185 -0.003172 0.001415 0.008681 1.55028 9.82951 14.05185 -0.003172 -0.001415 0.008681 5.60815 5.92656 1.29045 -0.003559 -0.002912 0.000679 5.60815 10.12904 1.29045 -0.003559 0.002912 0.000679 4.40685 14.24735 11.42671 -0.009628 0.008141 -0.001520 4.40685 1.80825 11.42671 -0.009628 -0.008141 -0.001520 ----------------------------------------------------------------------------------- total drift: -0.036848 0.000000 0.013411 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1614210574 eV energy without entropy= -1367.1283768179 energy(sigma->0) = -1367.14489894 d Force = 0.1353342E-02[ 0.110E-02, 0.160E-02] d Energy = 0.1357615E-02-0.427E-05 d Force = 0.1116520E+02[ 0.112E+02, 0.112E+02] d Ewald = 0.1116519E+02 0.397E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001358 1 .order -0.001353 -0.001603 -0.001104 (g-gl).g = 0.571E-02 g.g = 0.573E-02 gl.gl = 0.510E-02 g(Force) = 0.573E-02 g(Stress)= 0.000E+00 ortho =-0.580E-04 gamma = 1.11948 trial = 0.28268 opt step = 0.90852 (harmonic = 0.90852) maximal distance =0.01895324 next E = -1367.162639 (d E = -0.00258) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1989020E-02 (-0.2644637E+00) number of electron 1119.9999999 magnetization augmentation part 69.9652196 magnetization free energy = -0.134544246922E+04 energy without entropy= -0.134540939631E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5646490E-02 (-0.6040063E-02) number of electron 1119.9999999 magnetization augmentation part 69.9745228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8372 0.8372 free energy = -0.134544811571E+04 energy without entropy= -0.134541713297E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1360703E-02 (-0.3758187E-03) number of electron 1119.9999999 magnetization augmentation part 69.9148144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5374 0.9020 0.1728 free energy = -0.134544947641E+04 energy without entropy= -0.134540726859E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1558000E-02 (-0.1922575E-03) number of electron 1119.9999999 magnetization augmentation part 69.9815583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8872 1.5644 0.9692 0.1280 free energy = -0.134544791841E+04 energy without entropy= -0.134541867455E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1762970E-04 (-0.2030663E-03) number of electron 1119.9999999 magnetization augmentation part 69.9622799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9023 2.1014 0.9712 0.4088 0.1279 free energy = -0.134544790078E+04 energy without entropy= -0.134541445777E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1591349E-03 (-0.2314236E-03) number of electron 1119.9999999 magnetization augmentation part 69.9686544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9307 2.2787 0.9374 0.9374 0.1277 0.3723 free energy = -0.134544774165E+04 energy without entropy= -0.134541544066E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.8268238E-05 (-0.1341111E-04) number of electron 1119.9999999 magnetization augmentation part 69.9655310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9877 2.4356 1.1178 1.1178 0.7506 0.1277 0.3764 free energy = -0.134544773338E+04 energy without entropy= -0.134541482508E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2335844E-05 (-0.3059521E-05) number of electron 1119.9999999 magnetization augmentation part 69.9655310 magnetization free energy = -0.134544773572E+04 energy without entropy= -0.134541477799E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1056 2 -39.9350 3 -39.8823 4 -39.8823 5 -44.3459 6 -44.3459 7 -42.9986 8 -42.9986 9 -42.9087 10 -42.9116 11 -41.4707 12 -41.4707 13 -39.9607 14 -39.9607 15 -42.8064 16 -42.8064 17 -94.8969 18 -94.8969 19 -94.9255 20 -94.9255 21 -99.5832 22 -99.5832 23 -99.0668 24 -99.0668 25 -96.5080 26 -96.5080 27 -98.3856 28 -98.3856 29 -96.1613 30 -96.1613 31 -98.2200 32 -98.2200 33 -74.7548 34 -74.7548 35 -74.6969 36 -74.6969 37 -74.6564 38 -74.6564 39 -74.7652 40 -74.7652 41 -74.8759 42 -74.8759 43 -74.6277 44 -74.6277 45 -74.0758 46 -74.0758 47 -74.0623 48 -74.0623 49 -76.1379 50 -75.7985 51 -75.7985 52 -76.1226 53 -76.1226 54 -78.6509 55 -78.6509 56 -79.0632 57 -79.0632 58 -78.9942 59 -78.9942 60 -79.2017 61 -79.2017 62 -78.6696 63 -78.6696 64 -78.6903 65 -78.6903 66 -79.4302 67 -79.4302 68 -78.5317 69 -78.5317 70 -79.3460 71 -80.3388 72 -80.3388 73 -79.3128 74 -79.3128 75 -79.3643 76 -79.3643 77 -80.0249 78 -80.0249 79 -79.2843 80 -75.7075 81 -75.7075 82 -77.8524 83 -77.8524 84 -75.9507 85 -75.9507 86 -77.9336 87 -77.9336 88 -75.9535 89 -75.9535 90 -77.9712 91 -77.9712 92 -76.1604 93 -76.1604 94 -78.1246 95 -78.1246 96 -75.7151 97 -75.7151 98 -78.0520 99 -78.0520 100 -75.8354 101 -75.8354 102 -77.9182 103 -77.9182 104 -76.2998 105 -76.2998 106 -77.7439 107 -77.7439 108 -75.6471 109 -75.6471 110 -77.4269 111 -77.4269 112 -76.7177 113 -78.5061 114 -79.0187 115 -78.2301 116 -76.2279 117 -76.4452 118 -77.5544 119 -77.5544 120 -80.2382 121 -80.2382 122 -77.7196 123 -77.7196 124 -76.3483 125 -76.3483 126 -78.1903 127 -78.1903 128 -76.4674 129 -76.4674 130 -78.8340 131 -78.8340 132 -77.1661 133 -77.1661 134 -80.6486 135 -80.6486 136 -77.8053 137 -77.8053 138 -79.6683 139 -77.8030 140 -77.2137 141 -40.0072 142 -40.1003 143 -39.3007 144 -39.3007 145 -39.2382 146 -39.2382 147 -39.8338 148 -39.8338 149 -38.9880 150 -38.9880 151 -43.2740 152 -43.1336 153 -43.2928 154 -43.2928 155 -43.5430 156 -43.5430 157 -43.1079 158 -43.1079 159 -42.8990 160 -42.8990 161 -43.0064 162 -43.0064 163 -43.1349 164 -43.1349 165 -43.5927 166 -43.5927 167 -42.8068 168 -42.8068 169 -43.0885 170 -43.1671 171 -40.5655 172 -41.6191 173 -40.6171 174 -42.5202 175 -42.6231 176 -40.7672 177 -39.8417 178 -40.2554 179 -42.9173 180 -42.5506 181 -40.1863 182 -40.3434 183 -40.8841 184 -40.8841 185 -43.2103 186 -43.2103 187 -40.6123 188 -40.6123 189 -40.9561 190 -40.9561 191 -43.3724 192 -43.3724 193 -41.4928 194 -41.4928 195 -40.0497 196 -40.0497 197 -41.1924 198 -41.1924 199 -39.9171 200 -39.9171 201 -41.8394 202 -41.8394 203 -39.9724 204 -39.9724 205 -42.3046 206 -42.3046 207 -40.2787 208 -40.2787 209 -42.0798 210 -42.0798 211 -40.7801 212 -40.7801 213 -43.8789 214 -43.8789 215 -41.2265 216 -41.2265 217 -39.9732 218 -39.9732 219 -44.1282 220 -44.1282 221 -41.4693 222 -41.4693 223 -42.9697 224 -40.9745 225 -40.9551 226 -43.5226 227 -41.4418 228 -40.9211 229 -41.1149 230 -39.9854 231 -39.8435 232 -39.8435 233 -40.1109 234 -38.1376 235 -37.5245 236 -37.0379 237 -40.5557 238 -37.9594 239 -37.0255 240 -37.0255 241 -40.6121 242 -40.6121 243 -37.6334 244 -37.6334 245 -98.6190 246 -98.2876 247 -98.1467 248 -98.1467 249 -96.0612 250 -98.1543 251 -96.4368 252 -95.7217 253 -97.4628 254 -96.3914 255 -95.5191 256 -95.5191 257 -98.1666 258 -98.1666 259 -95.9187 260 -95.9187 E-fermi : -0.6577 XC(G=0): -5.2753 alpha+bet : -4.4302 Fermi energy: -0.6577112767 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8144 2.00000 2 -33.3259 2.00000 3 -33.3258 2.00000 4 -33.2661 2.00000 5 -32.8258 2.00000 6 -32.7118 2.00000 7 -32.5835 2.00000 8 -32.5832 2.00000 9 -30.8554 2.00000 10 -30.6910 2.00000 11 -30.3604 2.00000 12 -30.3604 2.00000 13 -30.2498 2.00000 14 -29.7770 2.00000 15 -29.7603 2.00000 16 -29.7602 2.00000 17 -28.0257 2.00000 18 -28.0184 2.00000 19 -27.4182 2.00000 20 -27.4126 2.00000 21 -26.7579 2.00000 22 -26.7521 2.00000 23 -26.6260 2.00000 24 -26.6205 2.00000 25 -25.2072 2.00000 26 -25.2062 2.00000 27 -24.8968 2.00000 28 -24.8899 2.00000 29 -24.8716 2.00000 30 -24.8679 2.00000 31 -24.7824 2.00000 32 -24.7804 2.00000 33 -24.5796 2.00000 34 -24.5767 2.00000 35 -24.5331 2.00000 36 -24.5268 2.00000 37 -24.3510 2.00000 38 -24.1419 2.00000 39 -24.1143 2.00000 40 -24.0897 2.00000 41 -24.0494 2.00000 42 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-0.004322 -0.011366 1.26911 4.84404 4.83442 -0.002197 0.004322 -0.011366 2.44970 8.02780 1.64130 0.005489 0.000000 -0.007933 3.73705 8.02780 0.71527 0.013351 0.000000 0.000474 0.18168 0.00000 16.06529 -0.011744 0.000000 -0.009360 5.49815 8.02780 9.79747 0.007910 0.000000 0.012303 9.06609 0.00000 17.46637 0.000915 0.000000 -0.003120 6.41279 8.02780 8.54055 -0.010498 0.000000 -0.002920 6.21699 0.00000 6.29907 -0.009867 0.000000 -0.020516 1.07627 0.00000 9.63868 -0.004110 0.000000 0.009900 4.95235 8.02780 16.31142 0.004673 0.000000 0.021308 9.04587 8.02780 19.85581 -0.003767 0.000000 0.002049 5.74550 0.00000 7.77590 -0.009721 0.000000 -0.001535 1.59020 0.00000 8.14867 0.004950 0.000000 -0.005520 4.43163 8.02780 17.79498 -0.016374 0.000000 -0.000008 0.33014 8.02780 18.56683 -0.000560 0.000000 -0.008114 5.62668 2.49136 12.90176 0.003106 -0.001499 0.003535 5.62668 13.56424 12.90176 0.003106 0.001499 0.003535 1.31945 2.60463 2.51472 -0.003643 0.000236 -0.002595 1.31945 13.45097 2.51472 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9.44907 9.96101 9.16160 0.006972 -0.009199 -0.016278 9.44907 6.09459 9.16160 0.006972 0.009199 -0.016278 6.00090 1.58349 16.56634 -0.000139 0.004736 -0.006373 6.00090 14.47211 16.56634 -0.000139 -0.004736 -0.006373 1.30641 9.77656 8.65853 0.000903 -0.014433 -0.001797 1.30641 6.27904 8.65853 0.000903 0.014433 -0.001797 9.29110 2.04817 13.90630 -0.001021 0.002747 -0.004624 9.29110 14.00743 13.90630 -0.001021 -0.002747 -0.004624 7.09896 2.20732 1.71632 0.004407 0.027576 0.014414 7.09896 13.84828 1.71632 0.004407 -0.027576 0.014414 6.20037 10.05225 11.97562 -0.009457 -0.012654 -0.003225 6.20037 6.00335 11.97562 -0.009457 0.012654 -0.003225 0.08562 3.22260 14.87807 0.013559 0.017830 0.009803 0.08562 12.83300 14.87807 0.013559 -0.017830 0.009803 6.70417 3.74427 1.40647 0.001577 0.005536 -0.006935 6.70417 12.31133 1.40647 0.001577 -0.005536 -0.006935 5.98042 11.27982 11.04569 0.010238 -0.008988 0.028744 5.98042 4.77578 11.04569 0.010238 0.008988 0.028744 5.69013 0.00000 3.82620 0.014120 0.000000 -0.042860 1.20349 0.00000 11.88799 -0.004073 0.000000 -0.003320 4.68328 8.02780 13.77269 -0.004612 0.000000 -0.000893 4.36349 0.00000 4.67961 -0.021019 0.000000 0.002524 2.64356 0.00000 11.12838 -0.017710 0.000000 0.000760 3.32190 8.02780 14.58963 0.003637 0.000000 0.002593 8.02857 8.02780 1.52474 -0.007697 0.000000 -0.005058 4.50596 8.02780 4.03242 -0.001793 0.000000 -0.010306 5.52905 13.16593 4.36785 -0.003962 0.000927 -0.005006 5.52905 2.88967 4.36785 -0.003962 -0.000927 -0.005006 9.58366 0.00000 4.06787 0.003204 0.000000 0.005329 7.07577 0.00000 11.87106 -0.001227 0.000000 -0.000914 8.44714 8.02780 14.25685 -0.005193 0.000000 -0.005407 3.37409 0.00000 14.12867 0.002039 0.000000 0.005453 3.40336 0.00000 1.27566 -0.003107 0.000000 -0.003082 2.39579 8.02780 11.66732 0.001865 0.000000 0.004957 4.42659 4.98611 14.24240 -0.000999 0.005113 -0.000437 4.42659 11.06949 14.24240 -0.000999 -0.005113 -0.000437 2.75024 5.05582 2.00872 0.003539 -0.003819 0.000012 2.75024 10.99978 2.00872 0.003539 0.003819 0.000012 1.63051 12.85267 12.02511 0.003247 0.000637 0.002274 1.63051 3.20293 12.02511 0.003247 -0.000637 0.002274 1.24076 8.02780 3.37397 0.004780 0.000000 -0.004607 7.48081 8.02780 4.94884 -0.007569 0.000000 0.022994 2.69981 14.12865 3.68441 -0.005657 -0.001999 -0.006358 2.69981 1.92695 3.68441 -0.005657 0.001999 -0.006358 0.16971 0.00000 13.54591 0.002672 0.000000 0.003021 6.46984 0.00000 1.97655 -0.000723 0.000000 -0.006253 5.65326 8.02780 11.90259 -0.000178 0.000000 -0.008983 6.39006 0.00000 14.97418 0.006041 0.000000 0.000814 0.39973 0.00000 0.95829 -0.005434 0.000000 -0.008100 8.98703 8.02780 10.35222 -0.010935 0.000000 0.010620 1.55032 6.22598 14.05098 -0.003498 0.001964 0.010458 1.55032 9.82962 14.05098 -0.003498 -0.001964 0.010458 5.60767 5.92765 1.28959 -0.002357 -0.004392 0.002715 5.60767 10.12795 1.28959 -0.002357 0.004392 0.002715 4.40636 14.24823 11.42798 -0.009502 0.007240 -0.003955 4.40636 1.80737 11.42798 -0.009502 -0.007240 -0.003955 ----------------------------------------------------------------------------------- total drift: -0.040504 0.000000 0.014185 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1625936932 eV energy without entropy= -1367.1296359699 energy(sigma->0) = -1367.14611483 d Force = 0.1189668E-02[-0.649E-04, 0.244E-02] d Energy = 0.1172636E-02 0.170E-04 d Force = 0.2476875E+02[ 0.248E+02, 0.247E+02] d Ewald = 0.2476874E+02 0.115E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1923853E-03 (-0.1200384E+00) number of electron 1120.0000002 magnetization augmentation part 69.9570181 magnetization free energy = -0.134544754099E+04 energy without entropy= -0.134541254329E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5095862E-02 (-0.3003197E-02) number of electron 1120.0000002 magnetization augmentation part 70.0197243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3314 0.3314 free energy = -0.134545263686E+04 energy without entropy= -0.134543262875E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.9828262E-03 (-0.3239314E-03) number of electron 1120.0000002 magnetization augmentation part 69.9140341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5751 1.0009 0.1492 free energy = -0.134545165403E+04 energy without entropy= -0.134540914481E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1732380E-02 (-0.9880800E-04) number of electron 1120.0000002 magnetization augmentation part 69.9778562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9851 1.8431 0.9687 0.1435 free energy = -0.134544992165E+04 energy without entropy= -0.134541954957E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2869777E-04 (-0.5795174E-04) number of electron 1120.0000002 magnetization augmentation part 69.9578634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0235 2.1060 0.9224 0.9224 0.1431 free energy = -0.134544989295E+04 energy without entropy= -0.134541499267E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.5679538E-04 (-0.1703960E-04) number of electron 1120.0000002 magnetization augmentation part 69.9666436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 2.2908 0.1431 0.8875 0.8875 0.8151 free energy = -0.134544983616E+04 energy without entropy= -0.134541684821E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.3985057E-05 (-0.8086278E-05) number of electron 1120.0000002 magnetization augmentation part 69.9666436 magnetization free energy = -0.134544984014E+04 energy without entropy= -0.134541670479E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1097 2 -39.9384 3 -39.8869 4 -39.8869 5 -44.3417 6 -44.3417 7 -42.9953 8 -42.9953 9 -42.9029 10 -42.9077 11 -41.4734 12 -41.4734 13 -39.9681 14 -39.9681 15 -42.8066 16 -42.8066 17 -94.8994 18 -94.8994 19 -94.9292 20 -94.9292 21 -99.5812 22 -99.5812 23 -99.0646 24 -99.0646 25 -96.5116 26 -96.5116 27 -98.3820 28 -98.3820 29 -96.1618 30 -96.1618 31 -98.2184 32 -98.2184 33 -74.7635 34 -74.7635 35 -74.7050 36 -74.7050 37 -74.6590 38 -74.6590 39 -74.7690 40 -74.7690 41 -74.8819 42 -74.8819 43 -74.6337 44 -74.6337 45 -74.0682 46 -74.0682 47 -74.0567 48 -74.0567 49 -76.1376 50 -75.7989 51 -75.7989 52 -76.1332 53 -76.1332 54 -78.6489 55 -78.6489 56 -79.0564 57 -79.0564 58 -78.9984 59 -78.9984 60 -79.2036 61 -79.2036 62 -78.6640 63 -78.6640 64 -78.6880 65 -78.6880 66 -79.4234 67 -79.4234 68 -78.5337 69 -78.5337 70 -79.3460 71 -80.3359 72 -80.3359 73 -79.3127 74 -79.3127 75 -79.3645 76 -79.3645 77 -80.0213 78 -80.0213 79 -79.2847 80 -75.7111 81 -75.7111 82 -77.8505 83 -77.8505 84 -75.9575 85 -75.9575 86 -77.9341 87 -77.9341 88 -75.9534 89 -75.9534 90 -77.9710 91 -77.9710 92 -76.1620 93 -76.1620 94 -78.1100 95 -78.1100 96 -75.7165 97 -75.7165 98 -78.0511 99 -78.0511 100 -75.8362 101 -75.8362 102 -77.9161 103 -77.9161 104 -76.3063 105 -76.3063 106 -77.7453 107 -77.7453 108 -75.6448 109 -75.6448 110 -77.4252 111 -77.4252 112 -76.7249 113 -78.5049 114 -79.0151 115 -78.2290 116 -76.2321 117 -76.4451 118 -77.5570 119 -77.5570 120 -80.2380 121 -80.2380 122 -77.7212 123 -77.7212 124 -76.3499 125 -76.3499 126 -78.1888 127 -78.1888 128 -76.4668 129 -76.4668 130 -78.8337 131 -78.8337 132 -77.1696 133 -77.1696 134 -80.6481 135 -80.6481 136 -77.8042 137 -77.8042 138 -79.6650 139 -77.8043 140 -77.2138 141 -40.0000 142 -40.1071 143 -39.2951 144 -39.2951 145 -39.2414 146 -39.2414 147 -39.8527 148 -39.8527 149 -39.0043 150 -39.0043 151 -43.2634 152 -43.1368 153 -43.2883 154 -43.2883 155 -43.5301 156 -43.5301 157 -43.1116 158 -43.1116 159 -42.9037 160 -42.9037 161 -43.0056 162 -43.0056 163 -43.1358 164 -43.1358 165 -43.5876 166 -43.5876 167 -42.8073 168 -42.8073 169 -43.0914 170 -43.1638 171 -40.5714 172 -41.6168 173 -40.6202 174 -42.5210 175 -42.6143 176 -40.7626 177 -39.8528 178 -40.2559 179 -42.9119 180 -42.5504 181 -40.1850 182 -40.3403 183 -40.8868 184 -40.8868 185 -43.2136 186 -43.2136 187 -40.6164 188 -40.6164 189 -40.9615 190 -40.9615 191 -43.3708 192 -43.3708 193 -41.4943 194 -41.4943 195 -40.0519 196 -40.0519 197 -41.1936 198 -41.1936 199 -39.9199 200 -39.9199 201 -41.8453 202 -41.8453 203 -39.9721 204 -39.9721 205 -42.3082 206 -42.3082 207 -40.2725 208 -40.2725 209 -42.0772 210 -42.0772 211 -40.7847 212 -40.7847 213 -43.8838 214 -43.8838 215 -41.2199 216 -41.2199 217 -39.9746 218 -39.9746 219 -44.1232 220 -44.1232 221 -41.4761 222 -41.4761 223 -42.9519 224 -40.9758 225 -40.9534 226 -43.5144 227 -41.4476 228 -40.9223 229 -41.1125 230 -39.9856 231 -39.8427 232 -39.8427 233 -40.1097 234 -38.1351 235 -37.5270 236 -37.0398 237 -40.5555 238 -37.9585 239 -37.0249 240 -37.0249 241 -40.6119 242 -40.6119 243 -37.6330 244 -37.6330 245 -98.6182 246 -98.2893 247 -98.1456 248 -98.1456 249 -96.0629 250 -98.1547 251 -96.4388 252 -95.7252 253 -97.4628 254 -96.3919 255 -95.5189 256 -95.5189 257 -98.1664 258 -98.1664 259 -95.9159 260 -95.9159 E-fermi : -0.6570 XC(G=0): -5.2791 alpha+bet : -4.4302 Fermi energy: -0.6569717621 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8121 2.00000 2 -33.3257 2.00000 3 -33.3256 2.00000 4 -33.2659 2.00000 5 -32.8246 2.00000 6 -32.7120 2.00000 7 -32.5828 2.00000 8 -32.5824 2.00000 9 -30.8529 2.00000 10 -30.6901 2.00000 11 -30.3601 2.00000 12 -30.3600 2.00000 13 -30.2522 2.00000 14 -29.7788 2.00000 15 -29.7598 2.00000 16 -29.7597 2.00000 17 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2.54529 13.63061 6.35356 -0.003334 0.004098 0.003196 2.54529 2.42499 6.35356 -0.003334 -0.004098 0.003196 1.20869 14.33171 6.81016 0.003219 -0.002003 0.000992 1.20869 1.72389 6.81016 0.003219 0.002003 0.000992 8.01345 10.43761 7.29081 0.005953 0.007042 0.005100 8.01345 5.61799 7.29081 0.005953 -0.007042 0.005100 6.80335 9.67278 6.63195 -0.000987 0.006486 -0.000100 6.80335 6.38282 6.63195 -0.000987 -0.006486 -0.000100 0.71283 10.06946 3.90744 0.011147 0.003176 0.002166 0.71283 5.98614 3.90744 0.011147 -0.003176 0.002166 1.26931 11.21229 4.83449 0.002108 -0.009199 -0.003100 1.26931 4.84331 4.83449 0.002108 0.009199 -0.003100 2.44984 8.02780 1.64137 0.002600 0.000000 0.001065 3.73713 8.02780 0.71510 -0.000388 0.000000 0.000798 0.17763 0.00000 16.06627 -0.006171 0.000000 -0.013100 5.49815 8.02780 9.79705 0.007834 0.000000 0.007126 9.06394 0.00000 17.46791 0.017713 0.000000 -0.007900 6.41201 8.02780 8.53936 -0.006847 0.000000 -0.003194 6.21633 0.00000 6.29959 -0.000244 0.000000 -0.003484 1.07616 0.00000 9.63964 -0.010312 0.000000 0.001276 4.95262 8.02780 16.31131 -0.005566 0.000000 -0.008330 9.04511 8.02780 19.85571 -0.005136 0.000000 0.008236 5.74539 0.00000 7.77645 0.000268 0.000000 -0.002218 1.58958 0.00000 8.14932 0.006182 0.000000 -0.006867 4.43105 8.02780 17.79450 0.001284 0.000000 -0.012852 0.33013 8.02780 18.56736 -0.012056 0.000000 -0.006862 5.62638 2.49124 12.90269 -0.000190 -0.003901 -0.000672 5.62638 13.56436 12.90269 -0.000190 0.003901 -0.000672 1.31890 2.60454 2.51434 0.004371 -0.003649 0.004293 1.31890 13.45106 2.51434 0.004371 0.003649 0.004293 0.26607 10.38722 12.77226 0.003993 0.000355 0.002885 0.26607 5.66838 12.77226 0.003993 -0.000355 0.002885 6.39782 1.97166 14.18915 0.006885 0.001565 0.002409 6.39782 14.08394 14.18915 0.006885 -0.001565 0.002409 0.31535 2.14101 1.40730 -0.006424 0.002012 -0.001141 0.31535 13.91459 1.40730 -0.006424 -0.002012 -0.001141 8.90261 9.97194 11.56981 -0.000724 -0.003980 -0.002856 8.90261 6.08366 11.56981 -0.000724 0.003980 -0.002856 1.26709 5.95480 16.32146 0.004179 0.007578 -0.000888 1.26709 10.10080 16.32146 0.004179 -0.007578 -0.000888 4.72980 13.85771 9.45952 -0.004286 -0.007919 -0.002757 4.72980 2.19789 9.45952 -0.004286 0.007919 -0.002757 9.54987 6.42890 17.00931 -0.006311 -0.001878 0.010627 9.54987 9.62670 17.00931 -0.006311 0.001878 0.010627 6.08902 14.26366 8.84059 0.016545 0.003460 0.006558 6.08902 1.79194 8.84059 0.016545 -0.003460 0.006558 7.01376 2.28262 17.55645 0.026798 -0.001771 0.009489 7.01376 13.77298 17.55645 0.026798 0.001771 0.009489 9.44901 9.96096 9.16059 0.000334 -0.012007 -0.006019 9.44901 6.09464 9.16059 0.000334 0.012007 -0.006019 6.00899 1.58313 16.56637 -0.002015 0.015667 0.011472 6.00899 14.47247 16.56637 -0.002015 -0.015667 0.011472 1.30639 9.77564 8.65761 -0.006787 -0.006062 -0.002266 1.30639 6.27996 8.65761 -0.006787 0.006062 -0.002266 9.29129 2.04854 13.90676 -0.002046 -0.002236 -0.006774 9.29129 14.00706 13.90676 -0.002046 0.002236 -0.006774 7.09833 2.20748 1.71777 0.002624 0.008042 0.009290 7.09833 13.84812 1.71777 0.002624 -0.008042 0.009290 6.20026 10.05194 11.97485 -0.007822 0.009847 -0.005507 6.20026 6.00366 11.97485 -0.007822 -0.009847 -0.005507 0.08529 3.22330 14.87808 0.013137 0.017619 0.003811 0.08529 12.83230 14.87808 0.013137 -0.017619 0.003811 6.70421 3.74401 1.40631 0.013152 -0.006210 0.006276 6.70421 12.31159 1.40631 0.013152 0.006210 0.006276 5.97986 11.27975 11.04539 -0.001967 -0.000234 -0.003650 5.97986 4.77585 11.04539 -0.001967 0.000234 -0.003650 5.68905 0.00000 3.82627 0.001037 0.000000 0.003905 1.20355 0.00000 11.88909 -0.002654 0.000000 -0.004411 4.68394 8.02780 13.77223 -0.008233 0.000000 0.005472 4.36215 0.00000 4.68076 -0.001868 0.000000 0.006837 2.64297 0.00000 11.12790 0.004367 0.000000 0.007831 3.32213 8.02780 14.58833 -0.000847 0.000000 0.003067 8.02794 8.02780 1.52470 -0.006484 0.000000 -0.006059 4.50571 8.02780 4.03122 -0.001019 0.000000 -0.006389 5.52862 13.16626 4.36812 -0.003979 0.002276 -0.005833 5.52862 2.88934 4.36812 -0.003979 -0.002276 -0.005833 9.58415 0.00000 4.06771 0.001742 0.000000 0.005256 7.07665 0.00000 11.87213 -0.003779 0.000000 -0.005958 8.44772 8.02780 14.25630 -0.007103 0.000000 -0.005062 3.37401 0.00000 14.12785 0.001728 0.000000 0.007377 3.40205 0.00000 1.27540 0.000485 0.000000 -0.003052 2.39562 8.02780 11.66661 0.002140 0.000000 0.005291 4.42681 4.98616 14.24325 -0.001197 0.006543 -0.003056 4.42681 11.06944 14.24325 -0.001197 -0.006543 -0.003056 2.75062 5.05625 2.00831 0.001471 -0.004989 0.000330 2.75062 10.99935 2.00831 0.001471 0.004989 0.000330 1.63001 12.85278 12.02559 0.004396 0.000235 0.000368 1.63001 3.20282 12.02559 0.004396 -0.000235 0.000368 1.24112 8.02780 3.37448 0.004036 0.000000 -0.005696 7.48164 8.02780 4.94848 -0.009088 0.000000 0.020778 2.69896 14.12864 3.68450 -0.003470 -0.001557 -0.006227 2.69896 1.92696 3.68450 -0.003470 0.001557 -0.006227 0.16915 0.00000 13.54636 0.004945 0.000000 0.003930 6.46971 0.00000 1.97757 -0.003968 0.000000 -0.003517 5.65286 8.02780 11.90180 0.001349 0.000000 -0.008493 6.39032 0.00000 14.97492 0.005611 0.000000 0.001732 0.39963 0.00000 0.95758 -0.008070 0.000000 -0.007787 8.98787 8.02780 10.35182 -0.013337 0.000000 0.011139 1.55027 6.22595 14.05064 -0.003089 0.002296 0.011139 1.55027 9.82965 14.05064 -0.003089 -0.002296 0.011139 5.60733 5.92824 1.28911 -0.002197 -0.005504 0.003550 5.60733 10.12736 1.28911 -0.002197 0.005504 0.003550 4.40587 14.24892 11.42868 -0.008678 0.004990 -0.003073 4.40587 1.80668 11.42868 -0.008678 -0.004990 -0.003073 ----------------------------------------------------------------------------------- total drift: -0.034513 0.000000 0.012083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1636813264 eV energy without entropy= -1367.1305459691 energy(sigma->0) = -1367.14711365 d Force = 0.1102479E-02[ 0.182E-04, 0.219E-02] d Energy = 0.1087633E-02 0.148E-04 d Force = 0.1410810E+02[ 0.141E+02, 0.141E+02] d Ewald = 0.1410809E+02 0.799E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001088 1 .order -0.001102 -0.002187 -0.000018 (g-gl).g = 0.545E-02 g.g = 0.546E-02 gl.gl = 0.573E-02 g(Force) = 0.546E-02 g(Stress)= 0.000E+00 ortho =-0.104E-03 gamma = 0.95094 trial = 0.40784 opt step = 0.41127 (harmonic = 0.41127) maximal distance =0.00815616 next E = -1367.163696 (d E = -0.00110) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1095708E-04 (-0.1126172E-04) number of electron 1120.0000002 magnetization augmentation part 69.9660657 magnetization free energy = -0.134544984711E+04 energy without entropy= -0.134541674114E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1509381E-04 (-0.1110451E-05) number of electron 1120.0000002 magnetization augmentation part 69.9710267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1563 0.1563 free energy = -0.134544986221E+04 energy without entropy= -0.134541782278E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1371348E-04 (-0.5554994E-06) number of electron 1120.0000002 magnetization augmentation part 69.9663786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7321 1.3244 0.1398 free energy = -0.134544984850E+04 energy without entropy= -0.134541680697E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2920744E-05 (-0.9239770E-08) number of electron 1120.0000002 magnetization augmentation part 69.9663786 magnetization free energy = -0.134544985142E+04 energy without entropy= -0.134541689677E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1102 2 -39.9388 3 -39.8873 4 -39.8873 5 -44.3416 6 -44.3416 7 -42.9951 8 -42.9951 9 -42.9026 10 -42.9076 11 -41.4736 12 -41.4736 13 -39.9687 14 -39.9687 15 -42.8064 16 -42.8064 17 -94.8999 18 -94.8999 19 -94.9290 20 -94.9290 21 -99.5811 22 -99.5811 23 -99.0646 24 -99.0646 25 -96.5121 26 -96.5121 27 -98.3820 28 -98.3820 29 -96.1622 30 -96.1622 31 -98.2183 32 -98.2183 33 -74.7628 34 -74.7628 35 -74.7059 36 -74.7059 37 -74.6597 38 -74.6597 39 -74.7697 40 -74.7697 41 -74.8819 42 -74.8819 43 -74.6329 44 -74.6329 45 -74.0695 46 -74.0695 47 -74.0553 48 -74.0553 49 -76.1379 50 -75.7993 51 -75.7993 52 -76.1340 53 -76.1340 54 -78.6488 55 -78.6488 56 -79.0563 57 -79.0563 58 -78.9982 59 -78.9982 60 -79.2034 61 -79.2034 62 -78.6640 63 -78.6640 64 -78.6879 65 -78.6879 66 -79.4233 67 -79.4233 68 -78.5337 69 -78.5337 70 -79.3459 71 -80.3359 72 -80.3359 73 -79.3126 74 -79.3126 75 -79.3644 76 -79.3644 77 -80.0212 78 -80.0212 79 -79.2847 80 -75.7114 81 -75.7114 82 -77.8504 83 -77.8504 84 -75.9579 85 -75.9579 86 -77.9340 87 -77.9340 88 -75.9539 89 -75.9539 90 -77.9709 91 -77.9709 92 -76.1625 93 -76.1625 94 -78.1100 95 -78.1100 96 -75.7168 97 -75.7168 98 -78.0510 99 -78.0510 100 -75.8365 101 -75.8365 102 -77.9160 103 -77.9160 104 -76.3067 105 -76.3067 106 -77.7453 107 -77.7453 108 -75.6452 109 -75.6452 110 -77.4251 111 -77.4251 112 -76.7255 113 -78.5050 114 -79.0149 115 -78.2288 116 -76.2324 117 -76.4455 118 -77.5570 119 -77.5570 120 -80.2380 121 -80.2380 122 -77.7213 123 -77.7213 124 -76.3501 125 -76.3501 126 -78.1886 127 -78.1886 128 -76.4673 129 -76.4673 130 -78.8337 131 -78.8337 132 -77.1699 133 -77.1699 134 -80.6481 135 -80.6481 136 -77.8041 137 -77.8041 138 -79.6649 139 -77.8043 140 -77.2139 141 -39.9994 142 -40.1077 143 -39.2953 144 -39.2953 145 -39.2416 146 -39.2416 147 -39.8542 148 -39.8542 149 -39.0054 150 -39.0054 151 -43.2632 152 -43.1369 153 -43.2883 154 -43.2883 155 -43.5298 156 -43.5298 157 -43.1115 158 -43.1115 159 -42.9038 160 -42.9038 161 -43.0054 162 -43.0054 163 -43.1360 164 -43.1360 165 -43.5873 166 -43.5873 167 -42.8073 168 -42.8073 169 -43.0915 170 -43.1637 171 -40.5721 172 -41.6167 173 -40.6215 174 -42.5209 175 -42.6138 176 -40.7625 177 -39.8536 178 -40.2562 179 -42.9117 180 -42.5500 181 -40.1853 182 -40.3403 183 -40.8868 184 -40.8868 185 -43.2137 186 -43.2137 187 -40.6166 188 -40.6166 189 -40.9618 190 -40.9618 191 -43.3707 192 -43.3707 193 -41.4945 194 -41.4945 195 -40.0520 196 -40.0520 197 -41.1936 198 -41.1936 199 -39.9205 200 -39.9205 201 -41.8453 202 -41.8453 203 -39.9732 204 -39.9732 205 -42.3081 206 -42.3081 207 -40.2726 208 -40.2726 209 -42.0771 210 -42.0771 211 -40.7849 212 -40.7849 213 -43.8840 214 -43.8840 215 -41.2197 216 -41.2197 217 -39.9749 218 -39.9749 219 -44.1229 220 -44.1229 221 -41.4766 222 -41.4766 223 -42.9513 224 -40.9760 225 -40.9536 226 -43.5145 227 -41.4477 228 -40.9225 229 -41.1125 230 -39.9856 231 -39.8427 232 -39.8427 233 -40.1096 234 -38.1348 235 -37.5274 236 -37.0399 237 -40.5556 238 -37.9585 239 -37.0251 240 -37.0251 241 -40.6119 242 -40.6119 243 -37.6330 244 -37.6330 245 -98.6180 246 -98.2892 247 -98.1456 248 -98.1456 249 -96.0631 250 -98.1546 251 -96.4386 252 -95.7254 253 -97.4629 254 -96.3919 255 -95.5191 256 -95.5191 257 -98.1663 258 -98.1663 259 -95.9158 260 -95.9158 E-fermi : -0.6572 XC(G=0): -5.2783 alpha+bet : -4.4302 Fermi energy: -0.6571809406 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8120 2.00000 2 -33.3257 2.00000 3 -33.3256 2.00000 4 -33.2660 2.00000 5 -32.8245 2.00000 6 -32.7119 2.00000 7 -32.5827 2.00000 8 -32.5824 2.00000 9 -30.8526 2.00000 10 -30.6901 2.00000 11 -30.3600 2.00000 12 -30.3600 2.00000 13 -30.2526 2.00000 14 -29.7788 2.00000 15 -29.7600 2.00000 16 -29.7598 2.00000 17 -28.0244 2.00000 18 -28.0171 2.00000 19 -27.4182 2.00000 20 -27.4126 2.00000 21 -26.7573 2.00000 22 -26.7516 2.00000 23 -26.6250 2.00000 24 -26.6194 2.00000 25 -25.2066 2.00000 26 -25.2056 2.00000 27 -24.9018 2.00000 28 -24.8950 2.00000 29 -24.8652 2.00000 30 -24.8615 2.00000 31 -24.7823 2.00000 32 -24.7803 2.00000 33 -24.5756 2.00000 34 -24.5727 2.00000 35 -24.5349 2.00000 36 -24.5286 2.00000 37 -24.3406 2.00000 38 -24.1456 2.00000 39 -24.1179 2.00000 40 -24.0878 2.00000 41 -24.0487 2.00000 42 -24.0448 2.00000 43 -23.9383 2.00000 44 -23.8454 2.00000 45 -23.8273 2.00000 46 -23.8118 2.00000 47 -23.8092 2.00000 48 -23.7683 2.00000 49 -23.6905 2.00000 50 -23.6688 2.00000 51 -23.5010 2.00000 52 -23.4808 2.00000 53 -23.3266 2.00000 54 -23.2969 2.00000 55 -23.2907 2.00000 56 -23.2768 2.00000 57 -23.2756 2.00000 58 -23.2697 2.00000 59 -23.2090 2.00000 60 -23.2054 2.00000 61 -23.1443 2.00000 62 -23.0965 2.00000 63 -23.0920 2.00000 64 -23.0075 2.00000 65 -22.9290 2.00000 66 -22.9127 2.00000 67 -22.6369 2.00000 68 -22.6336 2.00000 69 -22.6130 2.00000 70 -22.6058 2.00000 71 -22.5275 2.00000 72 -22.5238 2.00000 73 -22.4761 2.00000 74 -22.4449 2.00000 75 -22.4395 2.00000 76 -22.4283 2.00000 77 -22.4026 2.00000 78 -22.3907 2.00000 79 -22.3420 2.00000 80 -22.3073 2.00000 81 -22.2986 2.00000 82 -22.2929 2.00000 83 -22.2353 2.00000 84 -22.1665 2.00000 85 -22.1628 2.00000 86 -21.9008 2.00000 87 -21.7747 2.00000 88 -21.7711 2.00000 89 -21.4328 2.00000 90 -21.2612 2.00000 91 -21.1602 2.00000 92 -21.1446 2.00000 93 -21.1246 2.00000 94 -21.0400 2.00000 95 -20.9459 2.00000 96 -20.8644 2.00000 97 -20.7664 2.00000 98 -20.7571 2.00000 99 -20.7445 2.00000 100 -20.7150 2.00000 101 -20.6967 2.00000 102 -20.6967 2.00000 103 -20.6027 2.00000 104 -20.5755 2.00000 105 -20.4454 2.00000 106 -20.4340 2.00000 107 -20.4031 2.00000 108 -20.3641 2.00000 109 -20.3324 2.00000 110 -20.3312 2.00000 111 -20.2009 2.00000 112 -20.1921 2.00000 113 -19.2094 2.00000 114 -19.1979 2.00000 115 -19.1758 2.00000 116 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0.003971 -0.002892 1.26708 5.95480 16.32146 0.004255 0.007527 -0.001035 1.26708 10.10080 16.32146 0.004255 -0.007527 -0.001035 4.72979 13.85771 9.45952 -0.004264 -0.007917 -0.002752 4.72979 2.19789 9.45952 -0.004264 0.007917 -0.002752 9.54987 6.42890 17.00931 -0.006234 -0.001872 0.010645 9.54987 9.62670 17.00931 -0.006234 0.001872 0.010645 6.08902 14.26366 8.84059 0.016781 0.003609 0.006684 6.08902 1.79194 8.84059 0.016781 -0.003609 0.006684 7.01379 2.28260 17.55651 0.026747 -0.001755 0.009497 7.01379 13.77300 17.55651 0.026747 0.001755 0.009497 9.44901 9.96096 9.16058 0.000267 -0.011992 -0.005976 9.44901 6.09464 9.16058 0.000267 0.011992 -0.005976 6.00906 1.58313 16.56638 -0.001960 0.015574 0.011341 6.00906 14.47247 16.56638 -0.001960 -0.015574 0.011341 1.30639 9.77564 8.65760 -0.006858 -0.005981 -0.002287 1.30639 6.27996 8.65760 -0.006858 0.005981 -0.002287 9.29130 2.04854 13.90677 -0.002066 -0.002240 -0.006848 9.29130 14.00706 13.90677 -0.002066 0.002240 -0.006848 7.09833 2.20748 1.71778 0.002693 0.008106 0.009395 7.09833 13.84812 1.71778 0.002693 -0.008106 0.009395 6.20026 10.05194 11.97484 -0.007884 0.009817 -0.005586 6.20026 6.00366 11.97484 -0.007884 -0.009817 -0.005586 0.08529 3.22331 14.87808 0.013139 0.017625 0.003676 0.08529 12.83229 14.87808 0.013139 -0.017625 0.003676 6.70421 3.74401 1.40631 0.013402 -0.006333 0.006557 6.70421 12.31159 1.40631 0.013402 0.006333 0.006557 5.97986 11.27975 11.04539 -0.002112 -0.000152 -0.003971 5.97986 4.77585 11.04539 -0.002112 0.000152 -0.003971 5.68904 0.00000 3.82628 0.000963 0.000000 0.004174 1.20355 0.00000 11.88910 -0.002537 0.000000 -0.004612 4.68395 8.02780 13.77223 -0.008241 0.000000 0.005433 4.36214 0.00000 4.68077 -0.001550 0.000000 0.006914 2.64296 0.00000 11.12789 0.004538 0.000000 0.007888 3.32213 8.02780 14.58832 -0.000973 0.000000 0.003022 8.02794 8.02780 1.52470 -0.006773 0.000000 -0.005850 4.50571 8.02780 4.03121 -0.001074 0.000000 -0.006417 5.52861 13.16626 4.36812 -0.003972 0.002313 -0.005657 5.52861 2.88934 4.36812 -0.003972 -0.002313 -0.005657 9.58415 0.00000 4.06770 0.001771 0.000000 0.005340 7.07666 0.00000 11.87214 -0.003819 0.000000 -0.005944 8.44772 8.02780 14.25630 -0.007085 0.000000 -0.005133 3.37401 0.00000 14.12784 0.001729 0.000000 0.007424 3.40204 0.00000 1.27540 0.000321 0.000000 -0.002952 2.39562 8.02780 11.66661 0.002132 0.000000 0.005322 4.42682 4.98616 14.24326 -0.001249 0.006536 -0.003147 4.42682 11.06944 14.24326 -0.001249 -0.006536 -0.003147 2.75062 5.05625 2.00831 0.001522 -0.004908 0.000529 2.75062 10.99935 2.00831 0.001522 0.004908 0.000529 1.63001 12.85278 12.02560 0.004424 0.000231 0.000301 1.63001 3.20282 12.02560 0.004424 -0.000231 0.000301 1.24112 8.02780 3.37448 0.003910 0.000000 -0.005408 7.48165 8.02780 4.94848 -0.009237 0.000000 0.020824 2.69895 14.12864 3.68450 -0.003439 -0.001583 -0.006281 2.69895 1.92696 3.68450 -0.003439 0.001583 -0.006281 0.16915 0.00000 13.54637 0.005108 0.000000 0.004083 6.46970 0.00000 1.97758 -0.003999 0.000000 -0.003601 5.65285 8.02780 11.90179 0.001487 0.000000 -0.008118 6.39032 0.00000 14.97493 0.005546 0.000000 0.001764 0.39962 0.00000 0.95757 -0.008063 0.000000 -0.007881 8.98788 8.02780 10.35182 -0.013552 0.000000 0.011373 1.55027 6.22595 14.05064 -0.003132 0.002328 0.011490 1.55027 9.82965 14.05064 -0.003132 -0.002328 0.011490 5.60733 5.92825 1.28910 -0.002159 -0.005615 0.003611 5.60733 10.12735 1.28910 -0.002159 0.005615 0.003611 4.40586 14.24892 11.42869 -0.008581 0.004730 -0.003039 4.40586 1.80668 11.42869 -0.008581 -0.004730 -0.003039 ----------------------------------------------------------------------------------- total drift: -0.030651 0.000000 0.014876 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1636840358 eV energy without entropy= -1367.1307293878 energy(sigma->0) = -1367.14720671 d Force = 0.1278354E-06[ 0.103E-06, 0.153E-06] d Energy = 0.2709390E-05-0.258E-05 d Force = 0.1186596E+00[ 0.119E+00, 0.119E+00] d Ewald = 0.1186596E+00 0.314E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1139466E-02 (-0.4203466E-01) number of electron 1120.0000004 magnetization augmentation part 69.9740176 magnetization free energy = -0.134545098796E+04 energy without entropy= -0.134541917646E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1581633E-02 (-0.9549593E-03) number of electron 1120.0000004 magnetization augmentation part 69.9340476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2901 0.2901 free energy = -0.134545256959E+04 energy without entropy= -0.134541315526E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1175700E-03 (-0.1188980E-03) number of electron 1120.0000004 magnetization augmentation part 69.9959200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5724 1.0050 0.1398 free energy = -0.134545245202E+04 energy without entropy= -0.134542596068E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.6721888E-03 (-0.5478362E-04) number of electron 1120.0000004 magnetization augmentation part 69.9703104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9189 1.6729 0.9435 0.1404 free energy = -0.134545177984E+04 energy without entropy= -0.134541917644E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3148289E-04 (-0.5396460E-04) number of electron 1120.0000004 magnetization augmentation part 69.9661460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9363 2.1773 0.9855 0.1406 0.4418 free energy = -0.134545181132E+04 energy without entropy= -0.134541838527E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2159046E-04 (-0.3647710E-04) number of electron 1120.0000004 magnetization augmentation part 69.9671590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9406 2.1998 0.9825 0.9825 0.1406 0.3974 free energy = -0.134545178973E+04 energy without entropy= -0.134541848122E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.4168920E-05 (-0.3181068E-05) number of electron 1120.0000004 magnetization augmentation part 69.9671590 magnetization free energy = -0.134545178556E+04 energy without entropy= -0.134541886056E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1099 2 -39.9357 3 -39.8851 4 -39.8851 5 -44.3418 6 -44.3418 7 -42.9939 8 -42.9939 9 -42.9035 10 -42.9073 11 -41.4716 12 -41.4716 13 -39.9692 14 -39.9692 15 -42.8070 16 -42.8070 17 -94.8985 18 -94.8985 19 -94.9269 20 -94.9269 21 -99.5805 22 -99.5805 23 -99.0651 24 -99.0651 25 -96.5119 26 -96.5119 27 -98.3801 28 -98.3801 29 -96.1606 30 -96.1606 31 -98.2168 32 -98.2168 33 -74.7600 34 -74.7600 35 -74.7019 36 -74.7019 37 -74.6595 38 -74.6595 39 -74.7676 40 -74.7676 41 -74.8779 42 -74.8779 43 -74.6296 44 -74.6296 45 -74.0732 46 -74.0732 47 -74.0603 48 -74.0603 49 -76.1356 50 -75.7958 51 -75.7958 52 -76.1331 53 -76.1331 54 -78.6500 55 -78.6500 56 -79.0595 57 -79.0595 58 -78.9961 59 -78.9961 60 -79.2050 61 -79.2050 62 -78.6651 63 -78.6651 64 -78.6857 65 -78.6857 66 -79.4184 67 -79.4184 68 -78.5355 69 -78.5355 70 -79.3475 71 -80.3394 72 -80.3394 73 -79.3142 74 -79.3142 75 -79.3654 76 -79.3654 77 -80.0218 78 -80.0218 79 -79.2863 80 -75.7101 81 -75.7101 82 -77.8477 83 -77.8477 84 -75.9576 85 -75.9576 86 -77.9313 87 -77.9313 88 -75.9529 89 -75.9529 90 -77.9696 91 -77.9696 92 -76.1605 93 -76.1605 94 -78.1121 95 -78.1121 96 -75.7130 97 -75.7130 98 -78.0502 99 -78.0502 100 -75.8345 101 -75.8345 102 -77.9169 103 -77.9169 104 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-40.1842 182 -40.3407 183 -40.8860 184 -40.8860 185 -43.2152 186 -43.2152 187 -40.6164 188 -40.6164 189 -40.9612 190 -40.9612 191 -43.3699 192 -43.3699 193 -41.4937 194 -41.4937 195 -40.0505 196 -40.0505 197 -41.1959 198 -41.1959 199 -39.9209 200 -39.9209 201 -41.8446 202 -41.8446 203 -39.9634 204 -39.9634 205 -42.3091 206 -42.3091 207 -40.2714 208 -40.2714 209 -42.0781 210 -42.0781 211 -40.7822 212 -40.7822 213 -43.8912 214 -43.8912 215 -41.2197 216 -41.2197 217 -39.9689 218 -39.9689 219 -44.1293 220 -44.1293 221 -41.4767 222 -41.4767 223 -42.9428 224 -40.9753 225 -40.9554 226 -43.5117 227 -41.4475 228 -40.9215 229 -41.1141 230 -39.9877 231 -39.8425 232 -39.8425 233 -40.1088 234 -38.1336 235 -37.5267 236 -37.0381 237 -40.5567 238 -37.9577 239 -37.0242 240 -37.0242 241 -40.6133 242 -40.6133 243 -37.6308 244 -37.6308 245 -98.6194 246 -98.2905 247 -98.1461 248 -98.1461 249 -96.0612 250 -98.1555 251 -96.4387 252 -95.7241 253 -97.4635 254 -96.3923 255 -95.5175 256 -95.5175 257 -98.1674 258 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9.15989 -0.000876 -0.011182 -0.003965 9.44899 6.09490 9.15989 -0.000876 0.011182 -0.003965 6.01358 1.58323 16.56662 -0.002689 0.011320 0.006750 6.01358 14.47237 16.56662 -0.002689 -0.011320 0.006750 1.30624 9.77500 8.65703 -0.005647 -0.002398 -0.001941 1.30624 6.28060 8.65703 -0.005647 0.002398 -0.001941 9.29136 2.04871 13.90689 -0.001909 -0.001742 -0.005434 9.29136 14.00689 13.90689 -0.001909 0.001742 -0.005434 7.09803 2.20773 1.71878 -0.000734 -0.010187 0.002966 7.09803 13.84787 1.71878 -0.000734 0.010187 0.002966 6.20004 10.05196 11.97430 -0.007167 0.009266 -0.004378 6.20004 6.00364 11.97430 -0.007167 -0.009266 -0.004378 0.08536 3.22405 14.87815 0.009708 0.013416 -0.003950 0.08536 12.83155 14.87815 0.009708 -0.013416 -0.003950 6.70449 3.74374 1.40635 0.004571 0.000760 -0.002176 6.70449 12.31186 1.40635 0.004571 -0.000760 -0.002176 5.97951 11.27971 11.04515 -0.002009 0.001973 -0.005746 5.97951 4.77589 11.04515 -0.002009 -0.001973 -0.005746 5.68845 0.00000 3.82640 -0.006694 0.000000 0.028500 1.20354 0.00000 11.88964 -0.002929 0.000000 -0.003097 4.68416 8.02780 13.77208 -0.005373 0.000000 -0.000383 4.36135 0.00000 4.68156 0.006587 0.000000 0.007905 2.64272 0.00000 11.12778 0.008810 0.000000 0.009991 3.32225 8.02780 14.58764 0.001091 0.000000 0.004218 8.02745 8.02780 1.52457 -0.005706 0.000000 -0.006311 4.50554 8.02780 4.03041 -0.000725 0.000000 -0.005815 5.52829 13.16650 4.36816 -0.002793 0.002772 -0.005320 5.52829 2.88910 4.36816 -0.002793 -0.002772 -0.005320 9.58446 0.00000 4.06772 -0.000414 0.000000 0.004933 7.07708 0.00000 11.87262 -0.005080 0.000000 -0.005394 8.44791 8.02780 14.25589 -0.007500 0.000000 -0.005206 3.37400 0.00000 14.12753 0.001511 0.000000 0.009501 3.40131 0.00000 1.27520 0.001646 0.000000 -0.002226 2.39556 8.02780 11.66632 0.002260 0.000000 0.005934 4.42692 4.98633 14.24368 -0.002191 0.006228 -0.003900 4.42692 11.06927 14.24368 -0.002191 -0.006228 -0.003900 2.75087 5.05639 2.00809 0.000391 -0.005231 0.000870 2.75087 10.99921 2.00809 0.000391 0.005231 0.000870 1.62982 12.85285 12.02587 0.003938 0.000079 -0.000253 1.62982 3.20275 12.02587 0.003938 -0.000079 -0.000253 1.24141 8.02780 3.37466 0.002803 0.000000 -0.004972 7.48193 8.02780 4.94868 -0.008809 0.000000 0.017181 2.69840 14.12861 3.68444 -0.002618 -0.001084 -0.005535 2.69840 1.92699 3.68444 -0.002618 0.001084 -0.005535 0.16893 0.00000 13.54671 0.005797 0.000000 0.003920 6.46955 0.00000 1.97808 -0.006601 0.000000 -0.001484 5.65266 8.02780 11.90118 0.001072 0.000000 -0.009416 6.39057 0.00000 14.97538 0.005569 0.000000 0.001476 0.39940 0.00000 0.95701 -0.008609 0.000000 -0.008938 8.98808 8.02780 10.35182 -0.013412 0.000000 0.009177 1.55019 6.22598 14.05068 -0.002476 0.002521 0.011480 1.55019 9.82962 14.05068 -0.002476 -0.002521 0.011480 5.60710 5.92847 1.28890 -0.001647 -0.005148 0.003598 5.60710 10.12713 1.28890 -0.001647 0.005148 0.003598 4.40541 14.24940 11.42903 -0.007579 0.003276 -0.002128 4.40541 1.80620 11.42903 -0.007579 -0.003276 -0.002128 ----------------------------------------------------------------------------------- total drift: -0.024404 0.000000 0.000038 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1647231562 eV energy without entropy= -1367.1317981562 energy(sigma->0) = -1367.14826066 d Force = 0.1032727E-02[ 0.707E-03, 0.136E-02] d Energy = 0.1039120E-02-0.639E-05 d Force = 0.9693670E+01[ 0.970E+01, 0.969E+01] d Ewald = 0.9693670E+01 0.998E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001039 1 .order -0.001033 -0.001358 -0.000707 (g-gl).g = 0.307E-02 g.g = 0.331E-02 gl.gl = 0.546E-02 g(Force) = 0.331E-02 g(Stress)= 0.000E+00 ortho = 0.299E-04 gamma = 0.56277 trial = 0.40853 opt step = 0.85232 (harmonic = 0.85232) maximal distance =0.00943192 next E = -1367.165101 (d E = -0.00142) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3887713E-03 (-0.4959426E-01) number of electron 1120.0000007 magnetization augmentation part 69.9769141 magnetization free energy = -0.134545217850E+04 energy without entropy= -0.134542054139E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1939628E-02 (-0.1133090E-02) number of electron 1120.0000007 magnetization augmentation part 69.9315359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2801 0.2801 free energy = -0.134545411813E+04 energy without entropy= -0.134541395360E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2343539E-03 (-0.1446343E-03) number of electron 1120.0000007 magnetization augmentation part 69.9997357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5725 1.0057 0.1393 free energy = -0.134545388377E+04 energy without entropy= -0.134542785074E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.7682380E-03 (-0.6413922E-04) number of electron 1120.0000007 magnetization augmentation part 69.9729857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9235 1.6923 0.9380 0.1401 free energy = -0.134545311554E+04 energy without entropy= -0.134542064296E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3046250E-04 (-0.6059979E-04) number of electron 1120.0000007 magnetization augmentation part 69.9680005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9420 2.1922 0.9811 0.1403 0.4543 free energy = -0.134545314600E+04 energy without entropy= -0.134541968137E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2334354E-04 (-0.4160446E-04) number of electron 1120.0000007 magnetization augmentation part 69.9690394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9382 2.2056 0.9713 0.9713 0.1403 0.4025 free energy = -0.134545312265E+04 energy without entropy= -0.134541977723E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.6492162E-05 (-0.4201450E-05) number of electron 1120.0000007 magnetization augmentation part 69.9690394 magnetization free energy = -0.134545311616E+04 energy without entropy= -0.134542020899E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1093 2 -39.9319 3 -39.8823 4 -39.8823 5 -44.3418 6 -44.3418 7 -42.9924 8 -42.9924 9 -42.9045 10 -42.9069 11 -41.4690 12 -41.4690 13 -39.9695 14 -39.9695 15 -42.8076 16 -42.8076 17 -94.8972 18 -94.8972 19 -94.9249 20 -94.9249 21 -99.5797 22 -99.5797 23 -99.0656 24 -99.0656 25 -96.5112 26 -96.5112 27 -98.3780 28 -98.3780 29 -96.1582 30 -96.1582 31 -98.2151 32 -98.2151 33 -74.7566 34 -74.7566 35 -74.6976 36 -74.6976 37 -74.6588 38 -74.6588 39 -74.7655 40 -74.7655 41 -74.8735 42 -74.8735 43 -74.6257 44 -74.6257 45 -74.0769 46 -74.0769 47 -74.0660 48 -74.0660 49 -76.1327 50 -75.7917 51 -75.7917 52 -76.1317 53 -76.1317 54 -78.6512 55 -78.6512 56 -79.0627 57 -79.0627 58 -78.9936 59 -78.9936 60 -79.2066 61 -79.2066 62 -78.6662 63 -78.6662 64 -78.6832 65 -78.6832 66 -79.4129 67 -79.4129 68 -78.5374 69 -78.5374 70 -79.3491 71 -80.3433 72 -80.3433 73 -79.3159 74 -79.3159 75 -79.3664 76 -79.3664 77 -80.0225 78 -80.0225 79 -79.2881 80 -75.7079 81 -75.7079 82 -77.8447 83 -77.8447 84 -75.9566 85 -75.9566 86 -77.9284 87 -77.9284 88 -75.9514 89 -75.9514 90 -77.9683 91 -77.9683 92 -76.1579 93 -76.1579 94 -78.1143 95 -78.1143 96 -75.7084 97 -75.7084 98 -78.0493 99 -78.0493 100 -75.8316 101 -75.8316 102 -77.9178 103 -77.9178 104 -76.3092 105 -76.3092 106 -77.7376 107 -77.7376 108 -75.6421 109 -75.6421 110 -77.4207 111 -77.4207 112 -76.7212 113 -78.5059 114 -79.0132 115 -78.2297 116 -76.2307 117 -76.4453 118 -77.5554 119 -77.5554 120 -80.2381 121 -80.2381 122 -77.7175 123 -77.7175 124 -76.3469 125 -76.3469 126 -78.1872 127 -78.1872 128 -76.4593 129 -76.4593 130 -78.8351 131 -78.8351 132 -77.1618 133 -77.1618 134 -80.6522 135 -80.6522 136 -77.8036 137 -77.8036 138 -79.6624 139 -77.8026 140 -77.2139 141 -39.9953 142 -40.0994 143 -39.2940 144 -39.2940 145 -39.2350 146 -39.2350 147 -39.8549 148 -39.8549 149 -39.0023 150 -39.0023 151 -43.2691 152 -43.1344 153 -43.2987 154 -43.2987 155 -43.5333 156 -43.5333 157 -43.1217 158 -43.1217 159 -42.9116 160 -42.9116 161 -43.0064 162 -43.0064 163 -43.1403 164 -43.1403 165 -43.5859 166 -43.5859 167 -42.8133 168 -42.8133 169 -43.0980 170 -43.1613 171 -40.5534 172 -41.6150 173 -40.6305 174 -42.5220 175 -42.6052 176 -40.7588 177 -39.8515 178 -40.2524 179 -42.9087 180 -42.5487 181 -40.1825 182 -40.3412 183 -40.8847 184 -40.8847 185 -43.2165 186 -43.2165 187 -40.6157 188 -40.6157 189 -40.9602 190 -40.9602 191 -43.3686 192 -43.3686 193 -41.4926 194 -41.4926 195 -40.0485 196 -40.0485 197 -41.1983 198 -41.1983 199 -39.9211 200 -39.9211 201 -41.8438 202 -41.8438 203 -39.9521 204 -39.9521 205 -42.3099 206 -42.3099 207 -40.2691 208 -40.2691 209 -42.0790 210 -42.0790 211 -40.7786 212 -40.7786 213 -43.8989 214 -43.8989 215 -41.2194 216 -41.2194 217 -39.9618 218 -39.9618 219 -44.1361 220 -44.1361 221 -41.4767 222 -41.4767 223 -42.9330 224 -40.9743 225 -40.9573 226 -43.5085 227 -41.4470 228 -40.9202 229 -41.1159 230 -39.9898 231 -39.8420 232 -39.8420 233 -40.1076 234 -38.1320 235 -37.5255 236 -37.0358 237 -40.5576 238 -37.9565 239 -37.0230 240 -37.0230 241 -40.6146 242 -40.6146 243 -37.6281 244 -37.6281 245 -98.6208 246 -98.2920 247 -98.1464 248 -98.1464 249 -96.0587 250 -98.1560 251 -96.4385 252 -95.7221 253 -97.4639 254 -96.3925 255 -95.5154 256 -95.5154 257 -98.1686 258 -98.1686 259 -95.9106 260 -95.9106 E-fermi : -0.6590 XC(G=0): -5.2750 alpha+bet : -4.4302 Fermi energy: 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2.00000 145 -16.3453 2.00000 146 -16.3343 2.00000 147 -16.2325 2.00000 148 -16.2289 2.00000 149 -16.2229 2.00000 150 -16.1921 2.00000 151 -16.1319 2.00000 152 -16.1164 2.00000 153 -16.1100 2.00000 154 -16.0997 2.00000 155 -16.0785 2.00000 156 -16.0768 2.00000 157 -16.0760 2.00000 158 -15.9022 2.00000 159 -15.7350 2.00000 160 -15.6042 2.00000 161 -15.4972 2.00000 162 -15.3595 2.00000 163 -15.2954 2.00000 164 -15.1621 2.00000 165 -14.3588 2.00000 166 -14.3504 2.00000 167 -14.2852 2.00000 168 -14.2218 2.00000 169 -14.1636 2.00000 170 -14.1557 2.00000 171 -13.9335 2.00000 172 -13.9246 2.00000 173 -13.9190 2.00000 174 -13.8725 2.00000 175 -13.8705 2.00000 176 -13.8406 2.00000 177 -13.8403 2.00000 178 -13.7935 2.00000 179 -13.7727 2.00000 180 -13.7392 2.00000 181 -13.7284 2.00000 182 -13.3372 2.00000 183 -13.3339 2.00000 184 -13.3269 2.00000 185 -13.3045 2.00000 186 -13.2942 2.00000 187 -13.2881 2.00000 188 -13.2820 2.00000 189 -13.2746 2.00000 190 -13.2706 2.00000 191 -13.2656 2.00000 192 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16.56688 -0.003583 -0.007070 0.001602 1.30608 9.77431 8.65642 -0.004471 0.001779 -0.001600 1.30608 6.28129 8.65642 -0.004471 -0.001779 -0.001600 9.29144 2.04889 13.90703 -0.001723 -0.001195 -0.003895 9.29144 14.00671 13.90703 -0.001723 0.001195 -0.003895 7.09771 2.20800 1.71987 -0.004513 -0.030054 -0.003975 7.09771 13.84760 1.71987 -0.004513 0.030054 -0.003975 6.19980 10.05198 11.97371 -0.006285 0.008583 -0.003007 6.19980 6.00362 11.97371 -0.006285 -0.008583 -0.003007 0.08545 3.22486 14.87823 0.006002 0.008789 -0.012320 0.08545 12.83074 14.87823 0.006002 -0.008789 -0.012320 6.70480 3.74344 1.40639 -0.004966 0.008408 -0.011701 6.70480 12.31216 1.40639 -0.004966 -0.008408 -0.011701 5.97912 11.27967 11.04488 -0.001980 0.004239 -0.007675 5.97912 4.77593 11.04488 -0.001980 -0.004239 -0.007675 5.68781 0.00000 3.82653 -0.015324 0.000000 0.054841 1.20352 0.00000 11.89022 -0.003428 0.000000 -0.001922 4.68440 8.02780 13.77191 -0.002372 0.000000 -0.006678 4.36050 0.00000 4.68242 0.015446 0.000000 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0.000000 -0.005355 7.48224 8.02780 4.94891 -0.009297 0.000000 0.013105 2.69781 14.12857 3.68436 -0.001932 -0.000342 -0.004040 2.69781 1.92703 3.68436 -0.001932 0.000342 -0.004040 0.16870 0.00000 13.54708 0.006733 0.000000 0.003479 6.46938 0.00000 1.97863 -0.010400 0.000000 0.001416 5.65244 8.02780 11.90052 0.001031 0.000000 -0.010188 6.39085 0.00000 14.97586 0.005713 0.000000 0.001031 0.39917 0.00000 0.95640 -0.009051 0.000000 -0.010373 8.98831 8.02780 10.35181 -0.013479 0.000000 0.006840 1.55009 6.22601 14.05072 -0.001351 0.002679 0.011379 1.55009 9.82959 14.05072 -0.001351 -0.002679 0.011379 5.60684 5.92871 1.28868 -0.001744 -0.004015 0.003097 5.60684 10.12689 1.28868 -0.001744 0.004015 0.003097 4.40493 14.24993 11.42940 -0.007354 0.002085 -0.000592 4.40493 1.80567 11.42940 -0.007354 -0.002085 -0.000592 ----------------------------------------------------------------------------------- total drift: -0.010809 0.000000 -0.009786 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1650797974 eV energy without entropy= -1367.1321726258 energy(sigma->0) = -1367.14862621 d Force = 0.3667463E-03[-0.348E-04, 0.768E-03] d Energy = 0.3566412E-03 0.101E-04 d Force = 0.1054080E+02[ 0.105E+02, 0.105E+02] d Ewald = 0.1054080E+02 0.143E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.6912197E-03 (-0.1579056E-01) number of electron 1120.0000009 magnetization augmentation part 69.9703305 magnetization free energy = -0.134545381387E+04 energy without entropy= -0.134542072674E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3465751E-03 (-0.3511960E-03) number of electron 1120.0000009 magnetization augmentation part 69.9760150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7602 0.7602 free energy = -0.134545416045E+04 energy without entropy= -0.134542231824E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2702289E-03 (-0.2009505E-04) number of electron 1120.0000009 magnetization augmentation part 69.9498606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5528 0.9638 0.1418 free energy = -0.134545443068E+04 energy without entropy= -0.134541729230E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.3108161E-03 (-0.1628159E-04) number of electron 1120.0000009 magnetization augmentation part 69.9727881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0088 1.9385 0.9560 0.1319 free energy = -0.134545411986E+04 energy without entropy= -0.134542160564E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.8242947E-05 (-0.1023257E-04) number of electron 1120.0000009 magnetization augmentation part 69.9716163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 2.1256 0.1319 0.6070 0.9412 free energy = -0.134545412811E+04 energy without entropy= -0.134542125891E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.8624047E-06 (-0.4116451E-05) number of electron 1120.0000009 magnetization augmentation part 69.9716163 magnetization free energy = -0.134545412724E+04 energy without entropy= -0.134542121237E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1107 2 -39.9331 3 -39.8831 4 -39.8831 5 -44.3419 6 -44.3419 7 -42.9909 8 -42.9909 9 -42.9042 10 -42.9064 11 -41.4681 12 -41.4681 13 -39.9708 14 -39.9708 15 -42.8072 16 -42.8072 17 -94.8975 18 -94.8975 19 -94.9261 20 -94.9261 21 -99.5788 22 -99.5788 23 -99.0657 24 -99.0657 25 -96.5115 26 -96.5115 27 -98.3779 28 -98.3779 29 -96.1579 30 -96.1579 31 -98.2149 32 -98.2149 33 -74.7572 34 -74.7572 35 -74.6992 36 -74.6992 37 -74.6602 38 -74.6602 39 -74.7675 40 -74.7675 41 -74.8764 42 -74.8764 43 -74.6270 44 -74.6270 45 -74.0761 46 -74.0761 47 -74.0632 48 -74.0632 49 -76.1334 50 -75.7904 51 -75.7904 52 -76.1317 53 -76.1317 54 -78.6517 55 -78.6517 56 -79.0623 57 -79.0623 58 -78.9927 59 -78.9927 60 -79.2045 61 -79.2045 62 -78.6669 63 -78.6669 64 -78.6834 65 -78.6834 66 -79.4128 67 -79.4128 68 -78.5363 69 -78.5363 70 -79.3500 71 -80.3450 72 -80.3450 73 -79.3155 74 -79.3155 75 -79.3662 76 -79.3662 77 -80.0226 78 -80.0226 79 -79.2881 80 -75.7077 81 -75.7077 82 -77.8445 83 -77.8445 84 -75.9557 85 -75.9557 86 -77.9272 87 -77.9272 88 -75.9532 89 -75.9532 90 -77.9668 91 -77.9668 92 -76.1590 93 -76.1590 94 -78.1159 95 -78.1159 96 -75.7081 97 -75.7081 98 -78.0486 99 -78.0486 100 -75.8312 101 -75.8312 102 -77.9173 103 -77.9173 104 -76.3082 105 -76.3082 106 -77.7380 107 -77.7380 108 -75.6413 109 -75.6413 110 -77.4216 111 -77.4216 112 -76.7215 113 -78.5058 114 -79.0129 115 -78.2290 116 -76.2313 117 -76.4464 118 -77.5559 119 -77.5559 120 -80.2371 121 -80.2371 122 -77.7167 123 -77.7167 124 -76.3470 125 -76.3470 126 -78.1864 127 -78.1864 128 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-42.3097 206 -42.3097 207 -40.2682 208 -40.2682 209 -42.0799 210 -42.0799 211 -40.7765 212 -40.7765 213 -43.8976 214 -43.8976 215 -41.2213 216 -41.2213 217 -39.9601 218 -39.9601 219 -44.1377 220 -44.1377 221 -41.4755 222 -41.4755 223 -42.9355 224 -40.9738 225 -40.9587 226 -43.5091 227 -41.4447 228 -40.9212 229 -41.1164 230 -39.9900 231 -39.8415 232 -39.8415 233 -40.1064 234 -38.1324 235 -37.5257 236 -37.0354 237 -40.5574 238 -37.9568 239 -37.0236 240 -37.0236 241 -40.6144 242 -40.6144 243 -37.6273 244 -37.6273 245 -98.6208 246 -98.2910 247 -98.1465 248 -98.1465 249 -96.0580 250 -98.1554 251 -96.4389 252 -95.7223 253 -97.4628 254 -96.3930 255 -95.5153 256 -95.5153 257 -98.1686 258 -98.1686 259 -95.9104 260 -95.9104 E-fermi : -0.6588 XC(G=0): -5.2775 alpha+bet : -4.4302 Fermi energy: -0.6588445543 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8160 2.00000 2 -33.3282 2.00000 3 -33.3281 2.00000 4 -33.2677 2.00000 5 -32.8213 2.00000 6 -32.7163 2.00000 7 -32.5816 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-0.002695 5.52774 13.16692 4.36820 -0.001840 0.003432 -0.005519 5.52774 2.88868 4.36820 -0.001840 -0.003432 -0.005519 9.58497 0.00000 4.06777 -0.002032 0.000000 0.004596 7.07776 0.00000 11.87341 -0.006148 0.000000 -0.004262 8.44817 8.02780 14.25516 -0.007493 0.000000 -0.005521 3.37399 0.00000 14.12707 0.000610 0.000000 0.012722 3.40010 0.00000 1.27484 0.003854 0.000000 -0.002120 2.39548 8.02780 11.66587 0.002228 0.000000 0.006958 4.42708 4.98664 14.24436 -0.003096 0.006748 -0.003517 4.42708 11.06896 14.24436 -0.003096 -0.006748 -0.003517 2.75128 5.05660 2.00772 -0.001528 -0.006377 0.000915 2.75128 10.99900 2.00772 -0.001528 0.006377 0.000915 1.62951 12.85296 12.02634 0.001930 0.000127 -0.000578 1.62951 3.20264 12.02634 0.001930 -0.000127 -0.000578 1.24189 8.02780 3.37493 0.000687 0.000000 -0.005640 7.48236 8.02780 4.94911 -0.009612 0.000000 0.011230 2.69747 14.12855 3.68429 -0.001112 -0.000461 -0.003634 2.69747 1.92705 3.68429 -0.001112 0.000461 -0.003634 0.16861 0.00000 13.54730 0.006959 0.000000 0.002955 6.46922 0.00000 1.97894 -0.011028 0.000000 0.000624 5.65233 8.02780 11.90009 0.001219 0.000000 -0.009443 6.39103 0.00000 14.97614 0.005607 0.000000 0.001089 0.39898 0.00000 0.95600 -0.008681 0.000000 -0.010464 8.98835 8.02780 10.35186 -0.013241 0.000000 0.005672 1.55003 6.22604 14.05081 -0.000775 0.002613 0.010994 1.55003 9.82956 14.05081 -0.000775 -0.002613 0.010994 5.60669 5.92882 1.28858 -0.001203 -0.003567 0.002984 5.60669 10.12678 1.28858 -0.001203 0.003567 0.002984 4.40461 14.25023 11.42960 -0.006664 0.001021 -0.000517 4.40461 1.80537 11.42960 -0.006664 -0.001021 -0.000517 ----------------------------------------------------------------------------------- total drift: -0.002849 0.000000 -0.015836 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1657521473 eV energy without entropy= -1367.1328372713 energy(sigma->0) = -1367.14929471 d Force = 0.6683516E-03[ 0.572E-03, 0.765E-03] d Energy = 0.6723498E-03-0.400E-05 d Force = 0.7208536E+01[ 0.721E+01, 0.721E+01] d Ewald = 0.7208536E+01 0.126E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000672 1 .order -0.000668 -0.000765 -0.000572 (g-gl).g = 0.634E-02 g.g = 0.609E-02 gl.gl = 0.331E-02 g(Force) = 0.609E-02 g(Stress)= 0.000E+00 ortho =-0.783E-04 gamma = 1.91582 trial = 0.12871 opt step = 0.50935 (harmonic = 0.50935) maximal distance =0.01071058 next E = -1367.166593 (d E = -0.00151) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7257540E-03 (-0.1380345E+00) number of electron 1120.0000015 magnetization augmentation part 69.9685400 magnetization free energy = -0.134545340235E+04 energy without entropy= -0.134541980654E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3079093E-02 (-0.3058302E-02) number of electron 1120.0000015 magnetization augmentation part 69.9894856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6883 0.6883 free energy = -0.134545648144E+04 energy without entropy= -0.134542757319E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2786371E-02 (-0.1972029E-03) number of electron 1120.0000015 magnetization augmentation part 69.8994869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5458 0.9615 0.1302 free energy = -0.134545926782E+04 energy without entropy= -0.134541403158E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.3217222E-02 (-0.2329126E-03) number of electron 1120.0000015 magnetization augmentation part 69.9771977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9562 1.7926 0.9538 0.1222 free energy = -0.134545605059E+04 energy without entropy= -0.134542449516E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6075655E-04 (-0.1422921E-03) number of electron 1120.0000015 magnetization augmentation part 69.9732416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9162 2.1132 0.9491 0.1222 0.4802 free energy = -0.134545611135E+04 energy without entropy= -0.134542333212E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3936287E-04 (-0.6084491E-04) number of electron 1120.0000015 magnetization augmentation part 69.9710558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9203 2.2110 0.9172 0.9172 0.1222 0.4340 free energy = -0.134545607199E+04 energy without entropy= -0.134542297808E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.4138928E-05 (-0.6388684E-05) number of electron 1120.0000015 magnetization augmentation part 69.9710558 magnetization free energy = -0.134545606785E+04 energy without entropy= -0.134542319248E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1164 2 -39.9383 3 -39.8871 4 -39.8871 5 -44.3422 6 -44.3422 7 -42.9871 8 -42.9871 9 -42.9036 10 -42.9052 11 -41.4666 12 -41.4666 13 -39.9760 14 -39.9760 15 -42.8064 16 -42.8064 17 -94.8983 18 -94.8983 19 -94.9297 20 -94.9297 21 -99.5765 22 -99.5765 23 -99.0659 24 -99.0659 25 -96.5140 26 -96.5140 27 -98.3778 28 -98.3778 29 -96.1591 30 -96.1591 31 -98.2151 32 -98.2151 33 -74.7625 34 -74.7625 35 -74.7008 36 -74.7008 37 -74.6632 38 -74.6632 39 -74.7717 40 -74.7717 41 -74.8864 42 -74.8864 43 -74.6344 44 -74.6344 45 -74.0709 46 -74.0709 47 -74.0568 48 -74.0568 49 -76.1385 50 -75.7894 51 -75.7894 52 -76.1315 53 -76.1315 54 -78.6529 55 -78.6529 56 -79.0620 57 -79.0620 58 -78.9899 59 -78.9899 60 -79.1981 61 -79.1981 62 -78.6694 63 -78.6694 64 -78.6833 65 -78.6833 66 -79.4127 67 -79.4127 68 -78.5333 69 -78.5333 70 -79.3524 71 -80.3502 72 -80.3502 73 -79.3146 74 -79.3146 75 -79.3656 76 -79.3656 77 -80.0224 78 -80.0224 79 -79.2873 80 -75.7108 81 -75.7108 82 -77.8461 83 -77.8461 84 -75.9566 85 -75.9566 86 -77.9243 87 -77.9243 88 -75.9575 89 -75.9575 90 -77.9619 91 -77.9619 92 -76.1633 93 -76.1633 94 -78.1223 95 -78.1223 96 -75.7067 97 -75.7067 98 -78.0470 99 -78.0470 100 -75.8327 101 -75.8327 102 -77.9152 103 -77.9152 104 -76.3086 105 -76.3086 106 -77.7393 107 -77.7393 108 -75.6418 109 -75.6418 110 -77.4247 111 -77.4247 112 -76.7236 113 -78.5059 114 -79.0129 115 -78.2272 116 -76.2345 117 -76.4509 118 -77.5590 119 -77.5590 120 -80.2338 121 -80.2338 122 -77.7153 123 -77.7153 124 -76.3485 125 -76.3485 126 -78.1840 127 -78.1840 128 -76.4588 129 -76.4588 130 -78.8361 131 -78.8361 132 -77.1562 133 -77.1562 134 -80.6516 135 -80.6516 136 -77.8067 137 -77.8067 138 -79.6634 139 -77.8010 140 -77.2196 141 -40.0062 142 -40.1002 143 -39.2918 144 -39.2918 145 -39.2373 146 -39.2373 147 -39.8498 148 -39.8498 149 -38.9901 150 -38.9901 151 -43.2734 152 -43.1435 153 -43.3056 154 -43.3056 155 -43.5491 156 -43.5491 157 -43.1165 158 -43.1165 159 -42.9068 160 -42.9068 161 -43.0076 162 -43.0076 163 -43.1369 164 -43.1369 165 -43.5894 166 -43.5894 167 -42.8084 168 -42.8084 169 -43.0927 170 -43.1671 171 -40.5673 172 -41.6134 173 -40.6226 174 -42.5234 175 -42.6103 176 -40.7555 177 -39.8504 178 -40.2600 179 -42.9094 180 -42.5488 181 -40.1898 182 -40.3440 183 -40.8882 184 -40.8882 185 -43.2086 186 -43.2086 187 -40.6145 188 -40.6145 189 -40.9627 190 -40.9627 191 -43.3680 192 -43.3680 193 -41.4903 194 -41.4903 195 -40.0504 196 -40.0504 197 -41.1924 198 -41.1924 199 -39.9202 200 -39.9202 201 -41.8363 202 -41.8363 203 -39.9482 204 -39.9482 205 -42.3099 206 -42.3099 207 -40.2676 208 -40.2676 209 -42.0833 210 -42.0833 211 -40.7720 212 -40.7720 213 -43.8933 214 -43.8933 215 -41.2278 216 -41.2278 217 -39.9570 218 -39.9570 219 -44.1419 220 -44.1419 221 -41.4725 222 -41.4725 223 -42.9439 224 -40.9731 225 -40.9634 226 -43.5112 227 -41.4388 228 -40.9252 229 -41.1170 230 -39.9901 231 -39.8403 232 -39.8403 233 -40.1033 234 -38.1349 235 -37.5274 236 -37.0362 237 -40.5564 238 -37.9586 239 -37.0266 240 -37.0266 241 -40.6134 242 -40.6134 243 -37.6268 244 -37.6268 245 -98.6204 246 -98.2878 247 -98.1467 248 -98.1467 249 -96.0574 250 -98.1538 251 -96.4407 252 -95.7249 253 -97.4593 254 -96.3951 255 -95.5164 256 -95.5164 257 -98.1680 258 -98.1680 259 -95.9110 260 -95.9110 E-fermi : -0.6581 XC(G=0): -5.2819 alpha+bet : -4.4302 Fermi energy: -0.6581161064 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8167 2.00000 2 -33.3272 2.00000 3 -33.3271 2.00000 4 -33.2667 2.00000 5 -32.8182 2.00000 6 -32.7163 2.00000 7 -32.5804 2.00000 8 -32.5800 2.00000 9 -30.8526 2.00000 10 -30.6901 2.00000 11 -30.3539 2.00000 12 -30.3539 2.00000 13 -30.2525 2.00000 14 -29.7749 2.00000 15 -29.7614 2.00000 16 -29.7613 2.00000 17 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-0.005363 9.58549 0.00000 4.06787 -0.002782 0.000000 0.003641 7.07840 0.00000 11.87419 -0.007593 0.000000 -0.004159 8.44837 8.02780 14.25434 -0.008151 0.000000 -0.005845 3.37399 0.00000 14.12672 -0.000173 0.000000 0.015791 3.39885 0.00000 1.27443 0.005979 0.000000 -0.001047 2.39543 8.02780 11.66548 0.001819 0.000000 0.006752 4.42721 4.98705 14.24503 -0.003272 0.006991 -0.003828 4.42721 11.06855 14.24503 -0.003272 -0.006991 -0.003828 2.75170 5.05674 2.00735 -0.003055 -0.007179 0.001002 2.75170 10.99886 2.00735 -0.003055 0.007179 0.001002 1.62923 12.85308 12.02682 -0.000208 0.000058 -0.001317 1.62923 3.20252 12.02682 -0.000208 -0.000058 -0.001317 1.24241 8.02780 3.37515 -0.000788 0.000000 -0.005602 7.48269 8.02780 4.94972 -0.010547 0.000000 0.005377 2.69645 14.12849 3.68410 0.001402 0.000035 -0.002251 2.69645 1.92711 3.68410 0.001402 -0.000035 -0.002251 0.16835 0.00000 13.54797 0.008007 0.000000 0.003781 6.46875 0.00000 1.97987 -0.011470 0.000000 0.000064 5.65200 8.02780 11.89881 0.000577 0.000000 -0.005636 6.39159 0.00000 14.97696 0.006177 0.000000 0.001436 0.39842 0.00000 0.95481 -0.008093 0.000000 -0.007945 8.98847 8.02780 10.35198 -0.012289 0.000000 0.002305 1.54985 6.22614 14.05109 0.001118 0.002467 0.010180 1.54985 9.82946 14.05109 0.001118 -0.002467 0.010180 5.60624 5.92915 1.28828 -0.000116 -0.002564 0.003438 5.60624 10.12645 1.28828 -0.000116 0.002564 0.003438 4.40368 14.25113 11.43019 -0.003734 -0.001183 -0.000836 4.40368 1.80447 11.43019 -0.003734 0.001183 -0.000836 ----------------------------------------------------------------------------------- total drift: 0.001235 0.000000 -0.011673 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1666889194 eV energy without entropy= -1367.1338135546 energy(sigma->0) = -1367.15025124 d Force = 0.9308735E-03[ 0.171E-03, 0.169E-02] d Energy = 0.9367721E-03-0.590E-05 d Force = 0.2133989E+02[ 0.214E+02, 0.213E+02] d Ewald = 0.2133989E+02 0.103E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.5032922E-03 (-0.7670418E-02) number of electron 1120.0000016 magnetization augmentation part 69.9697136 magnetization free energy = -0.134545657528E+04 energy without entropy= -0.134542347526E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1982441E-03 (-0.1954921E-03) number of electron 1120.0000016 magnetization augmentation part 69.9771141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6845 0.6845 free energy = -0.134545677352E+04 energy without entropy= -0.134542526935E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.3518779E-03 (-0.3311030E-04) number of electron 1120.0000016 magnetization augmentation part 69.9465157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5892 1.0401 0.1382 free energy = -0.134545712540E+04 energy without entropy= -0.134541943691E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.4047650E-03 (-0.1872554E-04) number of electron 1120.0000016 magnetization augmentation part 69.9725201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0326 1.9677 0.9993 0.1310 free energy = -0.134545672064E+04 energy without entropy= -0.134542427249E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.1469583E-04 (-0.8723566E-05) number of electron 1120.0000016 magnetization augmentation part 69.9697299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9495 2.1679 1.0070 0.1308 0.4922 free energy = -0.134545673533E+04 energy without entropy= -0.134542366542E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.2636662E-05 (-0.5430840E-05) number of electron 1120.0000016 magnetization augmentation part 69.9697299 magnetization free energy = -0.134545673270E+04 energy without entropy= -0.134542380627E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1156 2 -39.9378 3 -39.8863 4 -39.8863 5 -44.3418 6 -44.3418 7 -42.9868 8 -42.9868 9 -42.9018 10 -42.9048 11 -41.4664 12 -41.4664 13 -39.9755 14 -39.9755 15 -42.8062 16 -42.8062 17 -94.8995 18 -94.8995 19 -94.9305 20 -94.9305 21 -99.5765 22 -99.5765 23 -99.0662 24 -99.0662 25 -96.5122 26 -96.5122 27 -98.3788 28 -98.3788 29 -96.1562 30 -96.1562 31 -98.2166 32 -98.2166 33 -74.7624 34 -74.7624 35 -74.7034 36 -74.7034 37 -74.6622 38 -74.6622 39 -74.7713 40 -74.7713 41 -74.8866 42 -74.8866 43 -74.6328 44 -74.6328 45 -74.0716 46 -74.0716 47 -74.0606 48 -74.0606 49 -76.1381 50 -75.7873 51 -75.7873 52 -76.1306 53 -76.1306 54 -78.6523 55 -78.6523 56 -79.0592 57 -79.0592 58 -78.9910 59 -78.9910 60 -79.1982 61 -79.1982 62 -78.6688 63 -78.6688 64 -78.6846 65 -78.6846 66 -79.4141 67 -79.4141 68 -78.5346 69 -78.5346 70 -79.3529 71 -80.3504 72 -80.3504 73 -79.3142 74 -79.3142 75 -79.3653 76 -79.3653 77 -80.0227 78 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-0.002378 0.009462 5.60616 5.92919 1.28826 -0.000107 -0.002748 0.003106 5.60616 10.12641 1.28826 -0.000107 0.002748 0.003106 4.40346 14.25129 11.43030 -0.003272 -0.002038 -0.001858 4.40346 1.80431 11.43030 -0.003272 0.002038 -0.001858 ----------------------------------------------------------------------------------- total drift: 0.003470 0.000000 -0.019303 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1672648494 eV energy without entropy= -1367.1343384193 energy(sigma->0) = -1367.15080163 d Force = 0.5657745E-03[ 0.428E-03, 0.703E-03] d Energy = 0.5759300E-03-0.102E-04 d Force = 0.5524628E+01[ 0.552E+01, 0.552E+01] d Ewald = 0.5524629E+01-0.955E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000576 1 .order -0.000566 -0.000703 -0.000428 (g-gl).g = 0.219E-02 g.g = 0.327E-02 gl.gl = 0.609E-02 g(Force) = 0.327E-02 g(Stress)= 0.000E+00 ortho = 0.450E-03 gamma = 0.35918 trial = 0.20484 opt step = 0.52393 (harmonic = 0.52393) maximal distance =0.00394443 next E = -1367.167588 (d E = -0.00090) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1275087E-03 (-0.1860832E-01) number of electron 1120.0000018 magnetization augmentation part 69.9674619 magnetization free energy = -0.134545686284E+04 energy without entropy= -0.134542364559E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4852206E-03 (-0.4742392E-03) number of electron 1120.0000018 magnetization augmentation part 69.9796050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6612 0.6612 free energy = -0.134545734806E+04 energy without entropy= -0.134542677683E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.8533007E-03 (-0.8189817E-04) number of electron 1120.0000018 magnetization augmentation part 69.9304785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5889 1.0423 0.1354 free energy = -0.134545820136E+04 energy without entropy= -0.134541798356E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.9900005E-03 (-0.4961069E-04) number of electron 1120.0000018 magnetization augmentation part 69.9724309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0350 1.9750 1.0022 0.1278 free energy = -0.134545721136E+04 energy without entropy= -0.134542515243E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2033488E-04 (-0.1897141E-04) number of electron 1120.0000018 magnetization augmentation part 69.9673616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 2.1745 1.0082 0.1276 0.5187 free energy = -0.134545723170E+04 energy without entropy= -0.134542404528E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.5861220E-05 (-0.1228161E-04) number of electron 1120.0000018 magnetization augmentation part 69.9686421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9457 2.3317 0.9213 0.9213 0.1276 0.4265 free energy = -0.134545722584E+04 energy without entropy= -0.134542427843E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1302935E-05 (-0.1742552E-05) number of electron 1120.0000018 magnetization augmentation part 69.9686421 magnetization free energy = -0.134545722453E+04 energy without entropy= -0.134542431425E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1138 2 -39.9363 3 -39.8848 4 -39.8848 5 -44.3408 6 -44.3408 7 -42.9862 8 -42.9862 9 -42.8986 10 -42.9039 11 -41.4661 12 -41.4661 13 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-75.7001 97 -75.7001 98 -78.0492 99 -78.0492 100 -75.8297 101 -75.8297 102 -77.9154 103 -77.9154 104 -76.3055 105 -76.3055 106 -77.7417 107 -77.7417 108 -75.6363 109 -75.6363 110 -77.4240 111 -77.4240 112 -76.7207 113 -78.5059 114 -79.0122 115 -78.2250 116 -76.2315 117 -76.4497 118 -77.5591 119 -77.5591 120 -80.2328 121 -80.2328 122 -77.7148 123 -77.7148 124 -76.3461 125 -76.3461 126 -78.1808 127 -78.1808 128 -76.4569 129 -76.4569 130 -78.8369 131 -78.8369 132 -77.1551 133 -77.1551 134 -80.6495 135 -80.6495 136 -77.8076 137 -77.8076 138 -79.6682 139 -77.7976 140 -77.2179 141 -40.0002 142 -40.1059 143 -39.2791 144 -39.2791 145 -39.2337 146 -39.2337 147 -39.8482 148 -39.8482 149 -38.9781 150 -38.9781 151 -43.2696 152 -43.1495 153 -43.3031 154 -43.3031 155 -43.5511 156 -43.5511 157 -43.1129 158 -43.1129 159 -42.8992 160 -42.8992 161 -43.0049 162 -43.0049 163 -43.1358 164 -43.1358 165 -43.5907 166 -43.5907 167 -42.8043 168 -42.8043 169 -43.0971 170 -43.1680 171 -40.5614 172 -41.6132 173 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0.450E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.08496 8.02780 18.11602 -0.005329 0.000000 0.001463 2.25473 0.00000 17.91374 0.006168 0.000000 -0.028658 4.92144 3.81120 18.01400 0.001678 -0.009331 0.001788 4.92144 12.24440 18.01400 0.001678 0.009331 0.001788 8.84363 12.16781 3.16623 0.004088 0.011110 0.006731 8.84363 3.88779 3.16623 0.004088 -0.011110 0.006731 1.18017 12.12527 8.00374 -0.006612 -0.000266 -0.002710 1.18017 3.93033 8.00374 -0.006612 0.000266 -0.002710 8.45135 0.00000 8.06926 -0.001370 0.000000 -0.016049 3.64925 8.02780 7.88639 0.004394 0.000000 -0.001405 7.77518 4.08732 13.07754 0.007057 -0.007179 -0.009696 7.77518 11.96828 13.07754 0.007057 0.007179 -0.009696 0.16935 4.15953 17.93233 0.006757 -0.005835 0.002406 0.16935 11.89607 17.93233 0.006757 0.005835 0.002406 5.94182 11.97299 8.04640 0.000542 0.004800 0.005880 5.94182 4.08261 8.04640 0.000542 -0.004800 0.005880 7.25099 5.23585 19.80989 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----------------------------------------------------------------------------------- total drift: -0.005481 0.000000 -0.025317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1676175188 eV energy without entropy= -1367.1347072397 energy(sigma->0) = -1367.15116238 d Force = 0.3425126E-03[ 0.178E-04, 0.667E-03] d Energy = 0.3526694E-03-0.102E-04 d Force = 0.8606399E+01[ 0.861E+01, 0.861E+01] d Ewald = 0.8606399E+01-0.288E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.4508062E-03 (-0.1110796E-01) number of electron 1120.0000020 magnetization augmentation part 69.9683482 magnetization free energy = -0.134545767664E+04 energy without entropy= -0.134542480333E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2312171E-03 (-0.2583837E-03) number of electron 1120.0000020 magnetization augmentation part 69.9681429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9780 0.9780 free energy = -0.134545790786E+04 energy without entropy= -0.134542496502E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1078252E-04 (-0.1180482E-04) number of electron 1120.0000020 magnetization augmentation part 69.9704300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9425 0.9691 0.9159 free energy = -0.134545789708E+04 energy without entropy= -0.134542548169E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.9297102E-04 (-0.1835555E-04) number of electron 1120.0000020 magnetization augmentation part 69.9564583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9808 1.8089 0.9914 0.1421 free energy = -0.134545799005E+04 energy without entropy= -0.134542265382E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.9651195E-04 (-0.4383874E-05) number of electron 1120.0000020 magnetization augmentation part 69.9704346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9393 2.2073 0.9809 0.4351 0.1339 free energy = -0.134545789354E+04 energy without entropy= -0.134542543800E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.4855872E-05 (-0.7142067E-05) number of electron 1120.0000020 magnetization augmentation part 69.9704346 magnetization free energy = -0.134545788868E+04 energy without entropy= -0.134542498246E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1114 2 -39.9352 3 -39.8841 4 -39.8841 5 -44.3395 6 -44.3395 7 -42.9868 8 -42.9868 9 -42.9009 10 -42.9042 11 -41.4665 12 -41.4665 13 -39.9731 14 -39.9731 15 -42.8058 16 -42.8058 17 -94.9009 18 -94.9009 19 -94.9317 20 -94.9317 21 -99.5770 22 -99.5770 23 -99.0664 24 -99.0664 25 -96.5074 26 -96.5074 27 -98.3816 28 -98.3816 29 -96.1514 30 -96.1514 31 -98.2192 32 -98.2192 33 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-43.3685 193 -41.4888 194 -41.4888 195 -40.0452 196 -40.0452 197 -41.1836 198 -41.1836 199 -39.9150 200 -39.9150 201 -41.8346 202 -41.8346 203 -39.9463 204 -39.9463 205 -42.3134 206 -42.3134 207 -40.2661 208 -40.2661 209 -42.0827 210 -42.0827 211 -40.7724 212 -40.7724 213 -43.8822 214 -43.8822 215 -41.2258 216 -41.2258 217 -39.9596 218 -39.9596 219 -44.1267 220 -44.1267 221 -41.4796 222 -41.4796 223 -42.9636 224 -40.9673 225 -40.9608 226 -43.5234 227 -41.4377 228 -40.9240 229 -41.1206 230 -39.9913 231 -39.8420 232 -39.8420 233 -40.1049 234 -38.1335 235 -37.5257 236 -37.0320 237 -40.5578 238 -37.9600 239 -37.0260 240 -37.0260 241 -40.6157 242 -40.6157 243 -37.6262 244 -37.6262 245 -98.6222 246 -98.2870 247 -98.1492 248 -98.1492 249 -96.0544 250 -98.1546 251 -96.4438 252 -95.7220 253 -97.4581 254 -96.3964 255 -95.5153 256 -95.5153 257 -98.1723 258 -98.1723 259 -95.9098 260 -95.9098 E-fermi : -0.6598 XC(G=0): -5.2733 alpha+bet : -4.4302 Fermi energy: -0.6598290892 k-point 1 : 0.0000 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0.007474 6.92491 10.38510 2.66751 0.002984 -0.001102 -0.009202 6.92491 5.67050 2.66751 0.002984 0.001102 -0.009202 7.76223 9.77415 3.91253 0.002468 -0.006253 0.002204 7.76223 6.28145 3.91253 0.002468 0.006253 0.002204 2.54355 13.63100 6.35376 -0.001512 0.000228 0.004900 2.54355 2.42460 6.35376 -0.001512 -0.000228 0.004900 1.20732 14.33084 6.81213 0.007329 -0.003223 0.005116 1.20732 1.72476 6.81213 0.007329 0.003223 0.005116 8.01369 10.43610 7.28763 -0.004614 0.005061 0.001333 8.01369 5.61950 7.28763 -0.004614 -0.005061 0.001333 6.79927 9.67389 6.63121 0.008589 0.006993 -0.000282 6.79927 6.38171 6.63121 0.008589 -0.006993 -0.000282 0.71574 10.06936 3.90847 0.008306 0.001127 -0.000980 0.71574 5.98624 3.90847 0.008306 -0.001127 -0.000980 1.27077 11.21270 4.83484 -0.002667 -0.005966 -0.005499 1.27077 4.84290 4.83484 -0.002667 0.005966 -0.005499 2.45055 8.02780 1.64201 -0.001775 0.000000 0.003811 3.73665 8.02780 0.71456 -0.002403 0.000000 -0.001236 0.16454 0.00000 16.06889 0.008853 0.000000 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-0.000824 -0.002456 0.31308 2.14241 1.40564 -0.004938 0.002068 0.004904 0.31308 13.91319 1.40564 -0.004938 -0.002068 0.004904 8.90239 9.97051 11.56881 0.001904 -0.002766 0.003547 8.90239 6.08509 11.56881 0.001904 0.002766 0.003547 1.26644 5.95957 16.32207 -0.007537 0.006321 0.005710 1.26644 10.09603 16.32207 -0.007537 -0.006321 0.005710 4.72807 13.85687 9.46150 0.011924 -0.003098 -0.015038 4.72807 2.19873 9.46150 0.011924 0.003098 -0.015038 9.54644 6.42869 17.01050 0.003888 0.002612 0.002194 9.54644 9.62691 17.01050 0.003888 -0.002612 0.002194 6.08905 14.26323 8.84201 -0.001562 -0.001423 0.010219 6.08905 1.79237 8.84201 -0.001562 0.001423 0.010219 7.02576 2.27238 17.58212 0.019293 -0.003216 0.001408 7.02576 13.78322 17.58212 0.019293 0.003216 0.001408 9.44870 9.95875 9.15649 -0.005258 -0.008057 0.004024 9.44870 6.09685 9.15649 -0.005258 0.008057 0.004024 6.03481 1.58449 16.56835 -0.000160 0.007308 0.008258 6.03481 14.47111 16.56835 -0.000160 -0.007308 0.008258 1.30563 9.77233 8.65431 0.002393 0.007797 0.000296 1.30563 6.28327 8.65431 0.002393 -0.007797 0.000296 9.29162 2.04997 13.90749 0.000613 0.004850 0.003991 9.29162 14.00563 13.90749 0.000613 -0.004850 0.003991 7.09645 2.20735 1.72346 0.004992 0.014528 0.008663 7.09645 13.84825 1.72346 0.004992 -0.014528 0.008663 6.19854 10.05199 11.97168 -0.002690 0.001678 0.000232 6.19854 6.00361 11.97168 -0.002690 -0.001678 0.000232 0.08618 3.22798 14.87748 0.005582 0.003007 -0.003380 0.08618 12.82762 14.87748 0.005582 -0.003007 -0.003380 6.70526 3.74330 1.40545 0.013801 -0.011170 0.011342 6.70526 12.31230 1.40545 0.013801 0.011170 0.011342 5.97796 11.27986 11.04390 -0.001435 0.006427 -0.008956 5.97796 4.77574 11.04390 -0.001435 -0.006427 -0.008956 5.68483 0.00000 3.82958 0.003793 0.000000 -0.021548 1.20316 0.00000 11.89187 -0.002282 0.000000 -0.009038 4.68505 8.02780 13.77080 -0.004443 0.000000 0.001564 4.35847 0.00000 4.68570 -0.013007 0.000000 -0.002957 2.64166 0.00000 11.12818 -0.000715 0.000000 0.009236 3.32281 8.02780 14.58505 -0.000004 0.000000 0.008167 8.02489 8.02780 1.52316 -0.000669 0.000000 -0.010942 4.50493 8.02780 4.02650 0.004002 0.000000 0.002947 5.52666 13.16789 4.36791 -0.000155 0.001529 -0.004004 5.52666 2.88771 4.36791 -0.000155 -0.001529 -0.004004 9.58573 0.00000 4.06810 -0.002653 0.000000 0.001470 7.07848 0.00000 11.87451 -0.007899 0.000000 -0.005422 8.44810 8.02780 14.25348 -0.009205 0.000000 -0.004354 3.37399 0.00000 14.12728 0.000545 0.000000 0.017269 3.39826 0.00000 1.27409 0.004797 0.000000 -0.001408 2.39548 8.02780 11.66555 0.001024 0.000000 0.007661 4.42715 4.98767 14.24537 -0.001801 0.005560 0.000735 4.42715 11.06793 14.24537 -0.001801 -0.005560 0.000735 2.75182 5.05649 2.00714 -0.004467 -0.007140 0.001598 2.75182 10.99911 2.00714 -0.004467 0.007140 0.001598 1.62902 12.85318 12.02712 0.000029 0.001226 0.000681 1.62902 3.20242 12.02712 0.000029 -0.001226 0.000681 1.24275 8.02780 3.37503 -0.000656 0.000000 -0.005050 7.48243 8.02780 4.95038 -0.008552 0.000000 0.001441 2.69579 14.12844 3.68386 0.000939 0.000578 -0.001294 2.69579 1.92716 3.68386 0.000939 -0.000578 -0.001294 0.16855 0.00000 13.54861 0.007307 0.000000 0.002388 6.46788 0.00000 1.98049 -0.009497 0.000000 -0.002347 5.65180 8.02780 11.89766 0.000473 0.000000 -0.004116 6.39228 0.00000 14.97761 0.005433 0.000000 0.001386 0.39762 0.00000 0.95358 -0.007916 0.000000 -0.006396 8.98796 8.02780 10.35216 -0.010669 0.000000 0.001076 1.54978 6.22632 14.05176 0.000760 0.002009 0.007262 1.54978 9.82928 14.05176 0.000760 -0.002009 0.007262 5.60593 5.92925 1.28823 0.000095 -0.002196 0.001895 5.60593 10.12635 1.28823 0.000095 0.002196 0.001895 4.40285 14.25169 11.43054 -0.002047 -0.002293 -0.003155 4.40285 1.80391 11.43054 -0.002047 0.002293 -0.003155 ----------------------------------------------------------------------------------- total drift: -0.013945 0.000000 -0.019543 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1682059961 eV energy without entropy= -1367.1352997781 energy(sigma->0) = -1367.15175289 d Force = 0.5886388E-03[ 0.476E-03, 0.701E-03] d Energy = 0.5884774E-03 0.161E-06 d Force = 0.7856297E+01[ 0.786E+01, 0.786E+01] d Ewald = 0.7856297E+01 0.180E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000588 1 .order -0.000589 -0.000701 -0.000476 (g-gl).g = 0.275E-02 g.g = 0.256E-02 gl.gl = 0.327E-02 g(Force) = 0.256E-02 g(Stress)= 0.000E+00 ortho = 0.559E-04 gamma = 0.84104 trial = 0.26866 opt step = 0.83728 (harmonic = 0.83728) maximal distance =0.00543971 next E = -1367.168710 (d E = -0.00109) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2885735E-03 (-0.4968257E-01) number of electron 1120.0000024 magnetization augmentation part 69.9676099 magnetization free energy = -0.134545760496E+04 energy without entropy= -0.134542477976E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1027818E-02 (-0.1156059E-02) number of electron 1120.0000024 magnetization augmentation part 69.9670066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9810 0.9810 free energy = -0.134545863278E+04 energy without entropy= -0.134542561412E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3969228E-04 (-0.5669358E-04) number of electron 1120.0000024 magnetization augmentation part 69.9730184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8800 1.0001 0.7600 free energy = -0.134545859309E+04 energy without entropy= -0.134542696287E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.3866740E-03 (-0.7092996E-04) number of electron 1120.0000024 magnetization augmentation part 69.9422568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 1.8137 0.9870 0.1373 free energy = -0.134545897976E+04 energy without entropy= -0.134542110882E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.4126325E-03 (-0.1981285E-04) number of electron 1120.0000024 magnetization augmentation part 69.9718853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9420 2.2106 0.9761 0.4508 0.1307 free energy = -0.134545856713E+04 energy without entropy= -0.134542660938E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2281927E-04 (-0.3105868E-04) number of electron 1120.0000024 magnetization augmentation part 69.9675299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9365 2.3311 0.9049 0.9049 0.4108 0.1308 free energy = -0.134545854431E+04 energy without entropy= -0.134542571851E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1499880E-05 (-0.2598436E-05) number of electron 1120.0000024 magnetization augmentation part 69.9675299 magnetization free energy = -0.134545854281E+04 energy without entropy= -0.134542565743E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1062 2 -39.9332 3 -39.8830 4 -39.8830 5 -44.3367 6 -44.3367 7 -42.9882 8 -42.9882 9 -42.9067 10 -42.9051 11 -41.4675 12 -41.4675 13 -39.9705 14 -39.9705 15 -42.8063 16 -42.8063 17 -94.9002 18 -94.9002 19 -94.9327 20 -94.9327 21 -99.5786 22 -99.5786 23 -99.0663 24 -99.0663 25 -96.5028 26 -96.5028 27 -98.3862 28 -98.3862 29 -96.1492 30 -96.1492 31 -98.2223 32 -98.2223 33 -74.7613 34 -74.7613 35 -74.7034 36 -74.7034 37 -74.6590 38 -74.6590 39 -74.7661 40 -74.7661 41 -74.8840 42 -74.8840 43 -74.6360 44 -74.6360 45 -74.0766 46 -74.0766 47 -74.0616 48 -74.0616 49 -76.1358 50 -75.7774 51 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209 -42.0826 210 -42.0826 211 -40.7751 212 -40.7751 213 -43.8801 214 -43.8801 215 -41.2288 216 -41.2288 217 -39.9603 218 -39.9603 219 -44.1276 220 -44.1276 221 -41.4790 222 -41.4790 223 -42.9632 224 -40.9688 225 -40.9661 226 -43.5253 227 -41.4381 228 -40.9231 229 -41.1216 230 -39.9911 231 -39.8421 232 -39.8421 233 -40.1066 234 -38.1355 235 -37.5246 236 -37.0309 237 -40.5584 238 -37.9630 239 -37.0275 240 -37.0275 241 -40.6160 242 -40.6160 243 -37.6277 244 -37.6277 245 -98.6228 246 -98.2871 247 -98.1500 248 -98.1500 249 -96.0536 250 -98.1559 251 -96.4463 252 -95.7207 253 -97.4577 254 -96.3983 255 -95.5156 256 -95.5156 257 -98.1730 258 -98.1730 259 -95.9101 260 -95.9101 E-fermi : -0.6598 XC(G=0): -5.2728 alpha+bet : -4.4302 Fermi energy: -0.6598289198 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8213 2.00000 2 -33.3298 2.00000 3 -33.3297 2.00000 4 -33.2687 2.00000 5 -32.8215 2.00000 6 -32.7172 2.00000 7 -32.5822 2.00000 8 -32.5818 2.00000 9 -30.8531 2.00000 10 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13.30376 13.58729 -0.002416 -0.007869 -0.002776 0.55951 2.95262 1.93604 0.001326 -0.003027 -0.003376 0.55951 13.10298 1.93604 0.001326 0.003027 -0.003376 9.17588 10.73888 12.11625 0.006177 -0.007765 0.002825 9.17588 5.31672 12.11625 0.006177 0.007765 0.002825 0.83392 6.04023 17.19935 0.001967 0.002774 0.001268 0.83392 10.01537 17.19935 0.001967 -0.002774 0.001268 5.23129 13.83475 8.59258 0.005272 0.005595 0.005917 5.23129 2.22085 8.59258 0.005272 -0.005595 0.005917 6.07750 2.13052 17.37951 0.019661 0.009139 0.027431 6.07750 13.92508 17.37951 0.019661 -0.009139 0.027431 0.44713 10.23291 8.42438 -0.005546 -0.011027 -0.006731 0.44713 5.82269 8.42438 -0.005546 0.011027 -0.006731 9.23533 3.03160 13.99987 -0.003885 0.009269 -0.008706 9.23533 13.02400 13.99987 -0.003885 -0.009269 -0.008706 7.24359 3.15357 1.98156 -0.013474 -0.013182 -0.020298 7.24359 12.90203 1.98156 -0.013474 0.013182 -0.020298 6.32105 11.03377 11.92607 -0.007320 -0.000277 -0.002273 6.32105 5.02183 11.92607 -0.007320 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3.91176 -0.001240 -0.004599 -0.008743 2.54330 13.63105 6.35387 0.001098 -0.000912 0.000356 2.54330 2.42455 6.35387 0.001098 0.000912 0.000356 1.20721 14.33071 6.81253 0.003058 0.000946 0.001785 1.20721 1.72489 6.81253 0.003058 -0.000946 0.001785 8.01362 10.43609 7.28722 -0.003864 0.006434 0.002844 8.01362 5.61951 7.28722 -0.003864 -0.006434 0.002844 6.79912 9.67437 6.63111 0.006696 0.006275 -0.001254 6.79912 6.38123 6.63111 0.006696 -0.006275 -0.001254 0.71668 10.06938 3.90874 0.004742 0.006053 -0.004878 0.71668 5.98622 3.90874 0.004742 -0.006053 -0.004878 1.27098 11.21228 4.83473 0.000895 0.001017 0.002155 1.27098 4.84332 4.83473 0.000895 -0.001017 0.002155 2.45063 8.02780 1.64213 -0.002196 0.000000 0.004531 3.73656 8.02780 0.71444 -0.004261 0.000000 -0.001316 0.16312 0.00000 16.06909 0.007080 0.000000 0.014317 5.49976 8.02780 9.79714 0.003075 0.000000 0.008711 9.05759 0.00000 17.47433 -0.003084 0.000000 0.007478 6.40750 8.02780 8.53426 -0.002646 0.000000 -0.000006 6.21464 0.00000 6.30081 -0.005598 0.000000 -0.008306 1.07343 0.00000 9.64229 0.000711 0.000000 -0.001089 4.95326 8.02780 16.30951 0.006682 0.000000 0.002302 9.04148 8.02780 19.85645 0.003493 0.000000 -0.004162 5.74516 0.00000 7.77851 0.001740 0.000000 -0.005818 1.58845 0.00000 8.15112 0.004760 0.000000 0.004018 4.42940 8.02780 17.79041 -0.013523 0.000000 0.009524 0.32764 8.02780 18.56739 -0.005656 0.000000 -0.002289 5.62507 2.48943 12.90594 -0.006157 -0.007808 -0.003330 5.62507 13.56617 12.90594 -0.006157 0.007808 -0.003330 1.31739 2.60306 2.51407 -0.005680 0.000135 -0.000059 1.31739 13.45254 2.51407 -0.005680 -0.000135 -0.000059 0.26542 10.38676 12.77260 -0.004654 -0.004307 0.002363 0.26542 5.66884 12.77260 -0.004654 0.004307 0.002363 6.39878 1.97417 14.19305 0.006175 -0.000797 -0.001725 6.39878 14.08143 14.19305 0.006175 0.000797 -0.001725 0.31254 2.14269 1.40565 -0.003390 0.007375 0.007471 0.31254 13.91291 1.40565 -0.003390 -0.007375 0.007471 8.90242 9.97012 11.56874 0.001355 -0.003979 0.003523 8.90242 6.08548 11.56874 0.001355 0.003979 0.003523 1.26606 5.96058 16.32228 -0.007066 0.004632 0.006132 1.26606 10.09502 16.32228 -0.007066 -0.004632 0.006132 4.72828 13.85663 9.46147 0.002106 -0.004435 -0.007790 4.72828 2.19897 9.46147 0.002106 0.004435 -0.007790 9.54604 6.42880 17.01076 -0.002093 0.004646 0.001556 9.54604 9.62680 17.01076 -0.002093 -0.004646 0.001556 6.08885 14.26309 8.84279 -0.008265 -0.006479 0.003296 6.08885 1.79251 8.84279 -0.008265 0.006479 0.003296 7.02824 2.27077 17.58582 0.000317 -0.004799 -0.002392 7.02824 13.78483 17.58582 0.000317 0.004799 -0.002392 9.44849 9.95810 9.15597 -0.003293 -0.007767 0.002497 9.44849 6.09750 9.15597 -0.003293 0.007767 0.002497 6.03838 1.58517 16.56916 -0.000634 -0.001512 -0.003534 6.03838 14.47043 16.56916 -0.000634 0.001512 -0.003534 1.30570 9.77215 8.65387 0.001217 0.008433 0.000405 1.30570 6.28345 8.65387 0.001217 -0.008433 0.000405 9.29168 2.05058 13.90775 0.000266 -0.001779 0.002944 9.29168 14.00502 13.90775 0.000266 0.001779 0.002944 7.09627 2.20724 1.72446 0.004807 0.021589 0.008292 7.09627 13.84836 1.72446 0.004807 -0.021589 0.008292 6.19811 10.05190 11.97127 -0.002192 -0.001634 -0.000433 6.19811 6.00370 11.97127 -0.002192 0.001634 -0.000433 0.08657 3.22874 14.87699 0.002536 0.004978 -0.001303 0.08657 12.82686 14.87699 0.002536 -0.004978 -0.001303 6.70548 3.74327 1.40522 0.010988 -0.009986 0.008601 6.70548 12.31233 1.40522 0.010988 0.009986 0.008601 5.97773 11.28013 11.04351 0.001864 0.002254 0.000157 5.97773 4.77547 11.04351 0.001864 -0.002254 0.000157 5.68416 0.00000 3.83002 0.001645 0.000000 -0.015822 1.20299 0.00000 11.89194 -0.005609 0.000000 -0.004708 4.68506 8.02780 13.77054 -0.001462 0.000000 -0.007414 4.35789 0.00000 4.68639 -0.014852 0.000000 -0.002735 2.64127 0.00000 11.12870 0.001745 0.000000 0.007536 3.32279 8.02780 14.58496 0.009487 0.000000 0.008182 8.02440 8.02780 1.52245 0.000080 0.000000 -0.010921 4.50497 8.02780 4.02590 0.004689 0.000000 0.003294 5.52635 13.16824 4.36765 0.000589 0.000651 -0.002987 5.52635 2.88736 4.36765 0.000589 -0.000651 -0.002987 9.58584 0.00000 4.06830 -0.002789 0.000000 -0.001235 7.07838 0.00000 11.87459 -0.007022 0.000000 -0.004425 8.44776 8.02780 14.25284 -0.009006 0.000000 -0.001318 3.37398 0.00000 14.12797 0.001772 0.000000 0.016973 3.39798 0.00000 1.27385 0.004133 0.000000 -0.001439 2.39553 8.02780 11.66573 0.000070 0.000000 0.008223 4.42707 4.98820 14.24557 -0.000774 0.003727 0.003357 4.42707 11.06740 14.24557 -0.000774 -0.003727 0.003357 2.75182 5.05619 2.00703 -0.004997 -0.006927 0.002122 2.75182 10.99941 2.00703 -0.004997 0.006927 0.002122 1.62889 12.85325 12.02731 -0.000110 0.001434 0.001468 1.62889 3.20235 12.02731 -0.000110 -0.001434 0.001468 1.24296 8.02780 3.37485 -0.001932 0.000000 -0.003664 7.48207 8.02780 4.95084 -0.006036 0.000000 -0.001767 2.69539 14.12841 3.68367 0.001775 0.001262 -0.000698 2.69539 1.92719 3.68367 0.001775 -0.001262 -0.000698 0.16883 0.00000 13.54907 0.006313 0.000000 0.001524 6.46712 0.00000 1.98083 -0.011103 0.000000 -0.000566 5.65169 8.02780 11.89686 -0.001193 0.000000 -0.002093 6.39282 0.00000 14.97805 0.004563 0.000000 -0.000078 0.39695 0.00000 0.95265 -0.007121 0.000000 -0.003028 8.98743 8.02780 10.35231 -0.008441 0.000000 0.000158 1.54975 6.22648 14.05235 0.000387 0.001982 0.004105 1.54975 9.82912 14.05235 0.000387 -0.001982 0.004105 5.60573 5.92927 1.28824 -0.000618 -0.001189 0.000347 5.60573 10.12633 1.28824 -0.000618 0.001189 0.000347 4.40229 14.25201 11.43070 -0.000029 -0.002904 -0.002656 4.40229 1.80359 11.43070 -0.000029 0.002904 -0.002656 ----------------------------------------------------------------------------------- total drift: -0.018407 0.000000 -0.018438 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1686993487 eV energy without entropy= -1367.1358139700 energy(sigma->0) = -1367.15225666 d Force = 0.5009994E-03[-0.581E-05, 0.101E-02] d Energy = 0.4933526E-03 0.765E-05 d Force = 0.1663271E+02[ 0.166E+02, 0.166E+02] d Ewald = 0.1663271E+02 0.437E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5805512E-03 (-0.1297111E-01) number of electron 1120.0000025 magnetization augmentation part 69.9686363 magnetization free energy = -0.134545912486E+04 energy without entropy= -0.134542628153E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2767813E-03 (-0.3077231E-03) number of electron 1120.0000025 magnetization augmentation part 69.9663732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 0.9080 free energy = -0.134545940164E+04 energy without entropy= -0.134542615468E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2177169E-04 (-0.1512804E-04) number of electron 1120.0000025 magnetization augmentation part 69.9757029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6300 0.9533 0.3066 free energy = -0.134545942341E+04 energy without entropy= -0.134542809850E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3990295E-05 (-0.4282056E-05) number of electron 1120.0000025 magnetization augmentation part 69.9757029 magnetization free energy = -0.134545941942E+04 energy without entropy= -0.134542493748E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1051 2 -39.9328 3 -39.8812 4 -39.8812 5 -44.3381 6 -44.3381 7 -42.9895 8 -42.9895 9 -42.9087 10 -42.9064 11 -41.4672 12 -41.4672 13 -39.9699 14 -39.9699 15 -42.8076 16 -42.8076 17 -94.8980 18 -94.8980 19 -94.9308 20 -94.9308 21 -99.5800 22 -99.5800 23 -99.0673 24 -99.0673 25 -96.5016 26 -96.5016 27 -98.3863 28 -98.3863 29 -96.1496 30 -96.1496 31 -98.2221 32 -98.2221 33 -74.7604 34 -74.7604 35 -74.6990 36 -74.6990 37 -74.6578 38 -74.6578 39 -74.7653 40 -74.7653 41 -74.8829 42 -74.8829 43 -74.6344 44 -74.6344 45 -74.0701 46 -74.0701 47 -74.0602 48 -74.0602 49 -76.1345 50 -75.7754 51 -75.7754 52 -76.1255 53 -76.1255 54 -78.6512 55 -78.6512 56 -79.0602 57 -79.0602 58 -78.9927 59 -78.9927 60 -79.2053 61 -79.2053 62 -78.6691 63 -78.6691 64 -78.6891 65 -78.6891 66 -79.4193 67 -79.4193 68 -78.5363 69 -78.5363 70 -79.3526 71 -80.3463 72 -80.3463 73 -79.3164 74 -79.3164 75 -79.3655 76 -79.3655 77 -80.0246 78 -80.0246 79 -79.2905 80 -75.6983 81 -75.6983 82 -77.8506 83 -77.8506 84 -75.9464 85 -75.9464 86 -77.9338 87 -77.9338 88 -75.9441 89 -75.9441 90 -77.9748 91 -77.9748 92 -76.1521 93 -76.1521 94 -78.1189 95 -78.1189 96 -75.7008 97 -75.7008 98 -78.0538 99 -78.0538 100 -75.8275 101 -75.8275 102 -77.9206 103 -77.9206 104 -76.2977 105 -76.2977 106 -77.7466 107 -77.7466 108 -75.6355 109 -75.6355 110 -77.4301 111 -77.4301 112 -76.7171 113 -78.5083 114 -79.0153 115 -78.2294 116 -76.2271 117 -76.4461 118 -77.5599 119 -77.5599 120 -80.2346 121 -80.2346 122 -77.7168 123 -77.7168 124 -76.3407 125 -76.3407 126 -78.1862 127 -78.1862 128 -76.4542 129 -76.4542 130 -78.8385 131 -78.8385 132 -77.1565 133 -77.1565 134 -80.6497 135 -80.6497 136 -77.8097 137 -77.8097 138 -79.6715 139 -77.7979 140 -77.2206 141 -40.0001 142 -40.0970 143 -39.2763 144 -39.2763 145 -39.2235 146 -39.2235 147 -39.8478 148 -39.8478 149 -38.9722 150 -38.9722 151 -43.2734 152 -43.1423 153 -43.2977 154 -43.2977 155 -43.5433 156 -43.5433 157 -43.1184 158 -43.1184 159 -42.9079 160 -42.9079 161 -43.0076 162 -43.0076 163 -43.1366 164 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Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1298.63018 1298.63018 1298.63018 Ewald 355359.63846353561.99320************ 0.00000 -0.00000 632.75484 Hartree374645.47414374102.81241************ 0.00000 -0.00000 312.27356 E(xc) -5014.72904 -5021.48763 -5014.29487 0.00000 0.00000 2.87359 Local ************************715012.36806 -0.00000 -0.00000 -873.34850 n-local -1365.55103 -1385.43751 -1363.37674 0.00000 -0.00000 -4.27053 augment 309.96784 339.13521 312.14002 -0.00000 -0.00000 -3.75667 Kinetic 20348.58101 20759.67332 20350.71008 -0.00000 0.00000 -66.76234 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -23.55827 -26.33300 -22.58986 0.00000 -0.00000 0.83764 ------------------------------------------------------------------------------------- Total -3.35140 -6.39930 -8.56703 0.00000 0.00000 0.60160 in kB -1.00957 -1.92772 -2.58072 0.00000 0.00000 0.18123 external pressure = -1.84 kB Pullay stress = 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9.67465 6.63105 0.005485 0.005318 -0.002271 6.79912 6.38095 6.63105 0.005485 -0.005318 -0.002271 0.71717 10.06944 3.90882 0.002798 0.000019 -0.007207 0.71717 5.98616 3.90882 0.002798 -0.000019 -0.007207 1.27108 11.21210 4.83470 0.002203 0.003679 0.005533 1.27108 4.84350 4.83470 0.002203 -0.003679 0.005533 2.45064 8.02780 1.64223 -0.000894 0.000000 0.000342 3.73648 8.02780 0.71437 0.001643 0.000000 -0.000983 0.16253 0.00000 16.06933 0.003725 0.000000 0.005062 5.49995 8.02780 9.79733 0.002850 0.000000 0.005277 9.05723 0.00000 17.47496 0.004523 0.000000 0.001446 6.40718 8.02780 8.53392 -0.000951 0.000000 -0.000066 6.21453 0.00000 6.30062 -0.005035 0.000000 -0.001404 1.07320 0.00000 9.64230 -0.000666 0.000000 -0.003803 4.95342 8.02780 16.30934 0.006060 0.000000 -0.000212 9.04131 8.02780 19.85652 0.004348 0.000000 -0.000122 5.74511 0.00000 7.77865 0.001704 0.000000 -0.007376 1.58852 0.00000 8.15131 0.003449 0.000000 0.003406 4.42925 8.02780 17.79019 -0.006620 0.000000 0.004762 0.32729 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-0.005123 0.001861 6.08868 14.26295 8.84318 -0.005509 -0.005288 0.002019 6.08868 1.79265 8.84318 -0.005509 0.005288 0.002019 7.02940 2.26997 17.58752 0.002247 -0.003568 -0.002275 7.02940 13.78563 17.58752 0.002247 0.003568 -0.002275 9.44836 9.95771 9.15575 -0.001035 -0.007081 0.000418 9.44836 6.09789 9.15575 -0.001035 0.007081 0.000418 6.04005 1.58547 16.56950 -0.000689 0.002163 0.002536 6.04005 14.47013 16.56950 -0.000689 -0.002163 0.002536 1.30574 9.77215 8.65366 0.000419 0.007966 0.000670 1.30574 6.28345 8.65366 0.000419 -0.007966 0.000670 9.29170 2.05085 13.90790 -0.000373 -0.001016 0.002144 9.29170 14.00475 13.90790 -0.000373 0.001016 0.002144 7.09624 2.20741 1.72501 0.000678 0.007354 0.001240 7.09624 13.84819 1.72501 0.000678 -0.007354 0.001240 6.19789 10.05184 11.97108 -0.002245 -0.002676 -0.001208 6.19789 6.00376 11.97108 -0.002245 0.002676 -0.001208 0.08678 3.22915 14.87675 0.000193 0.005596 -0.003085 0.08678 12.82645 14.87675 0.000193 -0.005596 -0.003085 6.70570 3.74315 1.40520 0.000833 -0.002704 -0.002748 6.70570 12.31245 1.40520 0.000833 0.002704 -0.002748 5.97764 11.28029 11.04333 0.002121 0.000292 0.002395 5.97764 4.77531 11.04333 0.002121 -0.000292 0.002395 5.68387 0.00000 3.83006 -0.001689 0.000000 -0.003100 1.20286 0.00000 11.89192 -0.007701 0.000000 -0.002170 4.68505 8.02780 13.77035 -0.002317 0.000000 -0.007194 4.35747 0.00000 4.68668 -0.004820 0.000000 -0.000852 2.64111 0.00000 11.12901 -0.000623 0.000000 0.005893 3.32287 8.02780 14.58500 0.004665 0.000000 0.006851 8.02418 8.02780 1.52202 0.002585 0.000000 -0.012940 4.50504 8.02780 4.02565 0.004871 0.000000 0.003131 5.52621 13.16840 4.36750 0.000469 0.000193 -0.003681 5.52621 2.88720 4.36750 0.000469 -0.000193 -0.003681 9.58586 0.00000 4.06838 -0.002416 0.000000 -0.001691 7.07827 0.00000 11.87459 -0.006744 0.000000 -0.003563 8.44751 8.02780 14.25253 -0.009279 0.000000 -0.001161 3.37399 0.00000 14.12846 0.002003 0.000000 0.016080 3.39789 0.00000 1.27373 0.004755 0.000000 -0.002939 2.39556 8.02780 11.66590 0.000103 0.000000 0.008767 4.42703 4.98848 14.24570 -0.000021 0.003750 0.004642 4.42703 11.06712 14.24570 -0.000021 -0.003750 0.004642 2.75177 5.05598 2.00700 -0.005454 -0.007261 0.000109 2.75177 10.99962 2.00700 -0.005454 0.007261 0.000109 1.62882 12.85330 12.02742 0.000051 0.001454 0.001843 1.62882 3.20230 12.02742 0.000051 -0.001454 0.001843 1.24304 8.02780 3.37473 -0.001843 0.000000 -0.002546 7.48184 8.02780 4.95104 -0.005804 0.000000 -0.001541 2.69522 14.12841 3.68358 0.001501 0.002050 -0.000290 2.69522 1.92719 3.68358 0.001501 -0.002050 -0.000290 0.16903 0.00000 13.54931 0.005604 0.000000 0.001729 6.46666 0.00000 1.98098 -0.011707 0.000000 -0.000362 5.65163 8.02780 11.89647 -0.001480 0.000000 -0.000991 6.39311 0.00000 14.97826 0.004680 0.000000 -0.000031 0.39656 0.00000 0.95219 -0.006907 0.000000 -0.002823 8.98709 8.02780 10.35238 -0.007982 0.000000 0.000868 1.54975 6.22658 14.05267 0.000247 0.001932 0.004108 1.54975 9.82902 14.05267 0.000247 -0.001932 0.004108 5.60564 5.92926 1.28825 -0.001687 -0.000116 -0.001041 5.60564 10.12634 1.28825 -0.001687 0.000116 -0.001041 4.40202 14.25212 11.43075 0.000184 -0.003064 -0.001973 4.40202 1.80348 11.43075 0.000184 0.003064 -0.001973 ----------------------------------------------------------------------------------- total drift: -0.029016 0.000000 0.024633 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1693041661 eV energy without entropy= -1367.1348222276 energy(sigma->0) = -1367.15206320 d Force = 0.5738754E-03[ 0.462E-03, 0.685E-03] d Energy = 0.6048173E-03-0.309E-04 d Force = 0.7189589E+01[ 0.719E+01, 0.719E+01] d Ewald = 0.7189591E+01-0.155E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000605 1 .order -0.000574 -0.000685 -0.000462 (g-gl).g = 0.327E-02 g.g = 0.330E-02 gl.gl = 0.256E-02 g(Force) = 0.330E-02 g(Stress)= 0.000E+00 ortho =-0.102E-04 gamma = 1.27425 trial = 0.20884 opt step = 0.64160 (harmonic = 0.64160) maximal distance =0.00523751 next E = -1367.169752 (d E = -0.00105) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1495041E-03 (-0.5533269E-01) number of electron 1120.0000028 magnetization augmentation part 69.9713589 magnetization free energy = -0.134545927391E+04 energy without entropy= -0.134542654605E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1156941E-02 (-0.1253862E-02) number of electron 1120.0000028 magnetization augmentation part 69.9617713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8327 0.8327 free energy = -0.134546043085E+04 energy without entropy= -0.134542574123E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.9507330E-03 (-0.1125352E-03) number of electron 1120.0000028 magnetization augmentation part 70.0054185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5887 1.0038 0.1737 free energy = -0.134546138158E+04 energy without entropy= -0.134543668505E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1083937E-02 (-0.5132035E-04) number of electron 1120.0000028 magnetization augmentation part 69.9653827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0504 1.9961 1.0026 0.1526 free energy = -0.134546029765E+04 energy without entropy= -0.134542623708E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1180178E-04 (-0.4511709E-04) number of electron 1120.0000028 magnetization augmentation part 69.9709577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9645 2.1861 0.9891 0.1527 0.5301 free energy = -0.134546030945E+04 energy without entropy= -0.134542740910E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1366025E-04 (-0.2480589E-04) number of electron 1120.0000028 magnetization augmentation part 69.9700045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9700 2.3327 0.9622 0.9622 0.1526 0.4402 free energy = -0.134546029579E+04 energy without entropy= -0.134542723348E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.2879417E-05 (-0.3599357E-05) number of electron 1120.0000028 magnetization augmentation part 69.9700045 magnetization free energy = -0.134546029291E+04 energy without entropy= -0.134542727311E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1081 2 -39.9354 3 -39.8800 4 -39.8800 5 -44.3383 6 -44.3383 7 -42.9911 8 -42.9911 9 -42.9125 10 -42.9084 11 -41.4669 12 -41.4669 13 -39.9737 14 -39.9737 15 -42.8100 16 -42.8100 17 -94.8998 18 -94.8998 19 -94.9304 20 -94.9304 21 -99.5806 22 -99.5806 23 -99.0678 24 -99.0678 25 -96.5019 26 -96.5019 27 -98.3861 28 -98.3861 29 -96.1539 30 -96.1539 31 -98.2206 32 -98.2206 33 -74.7614 34 -74.7614 35 -74.6992 36 -74.6992 37 -74.6658 38 -74.6658 39 -74.7703 40 -74.7703 41 -74.8835 42 -74.8835 43 -74.6340 44 -74.6340 45 -74.0714 46 -74.0714 47 -74.0601 48 -74.0601 49 -76.1346 50 -75.7745 51 -75.7745 52 -76.1287 53 -76.1287 54 -78.6517 55 -78.6517 56 -79.0560 57 -79.0560 58 -78.9991 59 -78.9991 60 -79.2037 61 -79.2037 62 -78.6684 63 -78.6684 64 -78.6922 65 -78.6922 66 -79.4223 67 -79.4223 68 -78.5344 69 -78.5344 70 -79.3513 71 -80.3429 72 -80.3429 73 -79.3162 74 -79.3162 75 -79.3645 76 -79.3645 77 -80.0243 78 -80.0243 79 -79.2873 80 -75.6997 81 -75.6997 82 -77.8534 83 -77.8534 84 -75.9505 85 -75.9505 86 -77.9346 87 -77.9346 88 -75.9410 89 -75.9410 90 -77.9732 91 -77.9732 92 -76.1542 93 -76.1542 94 -78.1221 95 -78.1221 96 -75.7066 97 -75.7066 98 -78.0552 99 -78.0552 100 -75.8309 101 -75.8309 102 -77.9194 103 -77.9194 104 -76.2935 105 -76.2935 106 -77.7479 107 -77.7479 108 -75.6386 109 -75.6386 110 -77.4251 111 -77.4251 112 -76.7195 113 -78.5072 114 -79.0170 115 -78.2292 116 -76.2289 117 -76.4504 118 -77.5610 119 -77.5610 120 -80.2352 121 -80.2352 122 -77.7174 123 -77.7174 124 -76.3422 125 -76.3422 126 -78.1909 127 -78.1909 128 -76.4551 129 -76.4551 130 -78.8375 131 -78.8375 132 -77.1589 133 -77.1589 134 -80.6501 135 -80.6501 136 -77.8090 137 -77.8090 138 -79.6710 139 -77.7984 140 -77.2223 141 -39.9957 142 -40.1020 143 -39.2758 144 -39.2758 145 -39.2291 146 -39.2291 147 -39.8501 148 -39.8501 149 -38.9760 150 -38.9760 151 -43.2663 152 -43.1471 153 -43.2934 154 -43.2934 155 -43.5416 156 -43.5416 157 -43.1193 158 -43.1193 159 -42.9104 160 -42.9104 161 -43.0076 162 -43.0076 163 -43.1355 164 -43.1355 165 -43.5936 166 -43.5936 167 -42.8110 168 -42.8110 169 -43.0915 170 -43.1686 171 -40.5644 172 -41.6093 173 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17.59105 0.006699 0.001225 0.000293 9.44809 9.95692 9.15529 0.003321 -0.006151 -0.003958 9.44809 6.09868 9.15529 0.003321 0.006151 -0.003958 6.04350 1.58610 16.57020 0.000840 0.010840 0.018292 6.04350 14.46950 16.57020 0.000840 -0.010840 0.018292 1.30583 9.77215 8.65323 -0.001368 0.006624 0.001384 1.30583 6.28345 8.65323 -0.001368 -0.006624 0.001384 9.29176 2.05141 13.90821 -0.001596 0.000679 0.000662 9.29176 14.00419 13.90821 -0.001596 -0.000679 0.000662 7.09616 2.20776 1.72615 -0.005685 -0.016953 -0.009604 7.09616 13.84784 1.72615 -0.005685 0.016953 -0.009604 6.19743 10.05171 11.97067 -0.002341 -0.004847 -0.002726 6.19743 6.00389 11.97067 -0.002341 0.004847 -0.002726 0.08721 3.22999 14.87625 -0.004806 0.007277 -0.006813 0.08721 12.82561 14.87625 -0.004806 -0.007277 -0.006813 6.70614 3.74291 1.40515 -0.015074 0.010584 -0.019458 6.70614 12.31269 1.40515 -0.015074 -0.010584 -0.019458 5.97746 11.28060 11.04296 0.002667 -0.003845 0.007435 5.97746 4.77500 11.04296 0.002667 0.003845 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-0.005848 0.001969 2.75166 11.00006 2.00694 -0.004317 0.005848 0.001969 1.62869 12.85340 12.02764 -0.000285 0.001093 0.000240 1.62869 3.20220 12.02764 -0.000285 -0.001093 0.000240 1.24320 8.02780 3.37448 -0.002543 0.000000 -0.002189 7.48137 8.02780 4.95145 -0.002983 0.000000 -0.004675 2.69486 14.12840 3.68338 0.001741 0.002720 -0.000161 2.69486 1.92720 3.68338 0.001741 -0.002720 -0.000161 0.16943 0.00000 13.54978 0.003191 0.000000 0.000590 6.46570 0.00000 1.98130 -0.012687 0.000000 0.002482 5.65150 8.02780 11.89565 -0.002435 0.000000 0.001098 6.39373 0.00000 14.97869 0.004189 0.000000 -0.000939 0.39576 0.00000 0.95123 -0.005305 0.000000 -0.000379 8.98640 8.02780 10.35252 -0.007578 0.000000 0.000911 1.54973 6.22677 14.05332 0.000167 0.002341 0.002747 1.54973 9.82883 14.05332 0.000167 -0.002341 0.002747 5.60544 5.92925 1.28827 -0.001186 -0.000041 -0.001811 5.60544 10.12635 1.28827 -0.001186 0.000041 -0.001811 4.40147 14.25237 11.43085 0.002456 -0.003484 -0.001621 4.40147 1.80323 11.43085 0.002456 0.003484 -0.001621 ----------------------------------------------------------------------------------- total drift: -0.032126 0.000000 -0.004631 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1696126227 eV energy without entropy= -1367.1365928271 energy(sigma->0) = -1367.15310272 d Force = 0.3826870E-03[-0.193E-03, 0.958E-03] d Energy = 0.3084566E-03 0.742E-04 d Force = 0.1490351E+02[ 0.149E+02, 0.149E+02] d Ewald = 0.1490351E+02-0.370E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6608380E-03 (-0.2374787E-01) number of electron 1120.0000030 magnetization augmentation part 69.9736395 magnetization free energy = -0.134546095663E+04 energy without entropy= -0.134542849147E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.7001969E-03 (-0.5580936E-03) number of electron 1120.0000030 magnetization augmentation part 69.9536626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3925 0.3925 free energy = -0.134546165682E+04 energy without entropy= -0.134542519693E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2625714E-03 (-0.5928350E-04) number of electron 1120.0000030 magnetization augmentation part 69.9950584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5472 0.9503 0.1442 free energy = -0.134546191939E+04 energy without entropy= -0.134543442960E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.4989783E-03 (-0.2517664E-04) number of electron 1120.0000030 magnetization augmentation part 69.9709214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1153 2.2085 0.9948 0.1427 free energy = -0.134546142042E+04 energy without entropy= -0.134542832359E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1541755E-04 (-0.2061633E-04) number of electron 1120.0000030 magnetization augmentation part 69.9690312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9910 2.2777 0.1430 0.5615 0.9818 free energy = -0.134546143583E+04 energy without entropy= -0.134542799269E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.4659043E-05 (-0.6451591E-05) number of electron 1120.0000030 magnetization augmentation part 69.9690312 magnetization free energy = -0.134546143117E+04 energy without entropy= -0.134542826319E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1075 2 -39.9371 3 -39.8806 4 -39.8806 5 -44.3389 6 -44.3389 7 -42.9926 8 -42.9926 9 -42.9122 10 -42.9099 11 -41.4672 12 -41.4672 13 -39.9728 14 -39.9728 15 -42.8098 16 -42.8098 17 -94.8986 18 -94.8986 19 -94.9294 20 -94.9294 21 -99.5811 22 -99.5811 23 -99.0682 24 -99.0682 25 -96.5024 26 -96.5024 27 -98.3846 28 -98.3846 29 -96.1569 30 -96.1569 31 -98.2193 32 -98.2193 33 -74.7608 34 -74.7608 35 -74.6994 36 -74.6994 37 -74.6624 38 -74.6624 39 -74.7705 40 -74.7705 41 -74.8859 42 -74.8859 43 -74.6324 44 -74.6324 45 -74.0705 46 -74.0705 47 -74.0606 48 -74.0606 49 -76.1342 50 -75.7732 51 -75.7732 52 -76.1303 53 -76.1303 54 -78.6508 55 -78.6508 56 -79.0571 57 -79.0571 58 -78.9967 59 -78.9967 60 -79.2051 61 -79.2051 62 -78.6683 63 -78.6683 64 -78.6929 65 -78.6929 66 -79.4240 67 -79.4240 68 -78.5356 69 -78.5356 70 -79.3509 71 -80.3420 72 -80.3420 73 -79.3157 74 -79.3157 75 -79.3638 76 -79.3638 77 -80.0238 78 -80.0238 79 -79.2864 80 -75.7031 81 -75.7031 82 -77.8519 83 -77.8519 84 -75.9481 85 -75.9481 86 -77.9348 87 -77.9348 88 -75.9439 89 -75.9439 90 -77.9744 91 -77.9744 92 -76.1531 93 -76.1531 94 -78.1188 95 -78.1188 96 -75.7081 97 -75.7081 98 -78.0553 99 -78.0553 100 -75.8318 101 -75.8318 102 -77.9180 103 -77.9180 104 -76.2935 105 -76.2935 106 -77.7472 107 -77.7472 108 -75.6406 109 -75.6406 110 -77.4261 111 -77.4261 112 -76.7211 113 -78.5065 114 -79.0162 115 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-43.3727 193 -41.4911 194 -41.4911 195 -40.0439 196 -40.0439 197 -41.2002 198 -41.2002 199 -39.9127 200 -39.9127 201 -41.8432 202 -41.8432 203 -39.9352 204 -39.9352 205 -42.3109 206 -42.3109 207 -40.2656 208 -40.2656 209 -42.0820 210 -42.0820 211 -40.7776 212 -40.7776 213 -43.8949 214 -43.8949 215 -41.2281 216 -41.2281 217 -39.9624 218 -39.9624 219 -44.1389 220 -44.1389 221 -41.4781 222 -41.4781 223 -42.9515 224 -40.9700 225 -40.9694 226 -43.5182 227 -41.4355 228 -40.9288 229 -41.1219 230 -39.9876 231 -39.8447 232 -39.8447 233 -40.1091 234 -38.1403 235 -37.5232 236 -37.0296 237 -40.5583 238 -37.9651 239 -37.0289 240 -37.0289 241 -40.6149 242 -40.6149 243 -37.6284 244 -37.6284 245 -98.6214 246 -98.2818 247 -98.1514 248 -98.1514 249 -96.0533 250 -98.1574 251 -96.4492 252 -95.7216 253 -97.4548 254 -96.3994 255 -95.5144 256 -95.5144 257 -98.1725 258 -98.1725 259 -95.9104 260 -95.9104 E-fermi : -0.6581 XC(G=0): -5.2802 alpha+bet : -4.4302 Fermi energy: -0.6580577240 k-point 1 : 0.0000 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0.000000 -0.001425 6.92524 10.38406 2.66397 0.003990 -0.003647 0.004326 6.92524 5.67154 2.66397 0.003990 0.003647 0.004326 7.76457 9.77233 3.90972 -0.010175 -0.003249 -0.000604 7.76457 6.28327 3.90972 -0.010175 0.003249 -0.000604 2.54288 13.63111 6.35406 0.002182 -0.000105 -0.003394 2.54288 2.42449 6.35406 0.002182 0.000105 -0.003394 1.20696 14.33062 6.81332 -0.003775 0.006171 -0.003300 1.20696 1.72498 6.81332 -0.003775 -0.006171 -0.003300 8.01337 10.43647 7.28658 0.002029 0.010389 0.005972 8.01337 5.61913 7.28658 0.002029 -0.010389 0.005972 6.79915 9.67567 6.63079 0.001724 0.003077 -0.003973 6.79915 6.37993 6.63079 0.001724 -0.003077 -0.003973 0.71880 10.06953 3.90895 -0.001815 -0.013909 -0.011288 0.71880 5.98607 3.90895 -0.001815 0.013909 -0.011288 1.27149 11.21159 4.83476 0.003879 0.009211 0.011237 1.27149 4.84401 4.83476 0.003879 -0.009211 0.011237 2.45071 8.02780 1.64248 0.000563 0.000000 -0.003878 3.73629 8.02780 0.71412 0.002045 0.000000 -0.000867 0.16050 0.00000 16.06996 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14.19356 0.003907 -0.004522 -0.006314 0.31123 2.14363 1.40602 -0.005681 -0.001531 -0.001463 0.31123 13.91197 1.40602 -0.005681 0.001531 -0.001463 8.90254 9.96904 11.56878 0.000655 -0.006769 0.003057 8.90254 6.08656 11.56878 0.000655 0.006769 0.003057 1.26499 5.96286 16.32293 -0.000910 0.000845 -0.000542 1.26499 10.09274 16.32293 -0.000910 -0.000845 -0.000542 4.72858 13.85588 9.46122 -0.015956 -0.005452 0.007409 4.72858 2.19972 9.46122 -0.015956 0.005452 0.007409 9.54510 6.42930 17.01138 -0.004544 0.005471 0.003773 9.54510 9.62630 17.01138 -0.004544 -0.005471 0.003773 6.08810 14.26247 8.84452 0.010878 0.001962 0.000145 6.08810 1.79313 8.84452 0.010878 -0.001962 0.000145 7.03340 2.26726 17.59325 0.008763 -0.000050 0.000911 7.03340 13.78834 17.59325 0.008763 0.000050 0.000911 9.44797 9.95635 9.15496 0.002187 -0.006986 -0.002381 9.44797 6.09925 9.15496 0.002187 0.006986 -0.002381 6.04566 1.58663 16.57087 0.001368 0.007210 0.013813 6.04566 14.46897 16.57087 0.001368 -0.007210 0.013813 1.30587 9.77224 8.65298 -0.001870 0.005894 0.001943 1.30587 6.28336 8.65298 -0.001870 -0.005894 0.001943 9.29178 2.05176 13.90841 -0.001814 0.000278 0.000134 9.29178 14.00384 13.90841 -0.001814 -0.000278 0.000134 7.09605 2.20776 1.72674 -0.005948 -0.018419 -0.010638 7.09605 13.84784 1.72674 -0.005948 0.018419 -0.010638 6.19711 10.05158 11.97039 -0.001536 0.001203 -0.004045 6.19711 6.00402 11.97039 -0.001536 -0.001203 -0.004045 0.08742 3.23061 14.87586 -0.005419 0.008324 -0.004607 0.08742 12.82499 14.87586 -0.005419 -0.008324 -0.004607 6.70623 3.74289 1.40487 -0.009805 0.004680 -0.013217 6.70623 12.31271 1.40487 -0.009805 -0.004680 -0.013217 5.97737 11.28075 11.04282 -0.000791 -0.002871 -0.000291 5.97737 4.77485 11.04282 -0.000791 0.002871 -0.000291 5.68276 0.00000 3.83051 -0.008315 0.000000 0.021210 1.20226 0.00000 11.89189 -0.009982 0.000000 -0.001252 4.68498 8.02780 13.76960 -0.005301 0.000000 -0.004981 4.35629 0.00000 4.68772 0.014258 0.000000 0.003692 2.64050 0.00000 11.13011 -0.002744 0.000000 0.001271 3.32309 8.02780 14.58519 -0.004272 0.000000 0.003755 8.02345 8.02780 1.52041 0.003382 0.000000 -0.011166 4.50533 8.02780 4.02486 0.004771 0.000000 0.004530 5.52574 13.16895 4.36696 0.000676 -0.002234 -0.001321 5.52574 2.88665 4.36696 0.000676 0.002234 -0.001321 9.58591 0.00000 4.06861 -0.001129 0.000000 -0.003845 7.07780 0.00000 11.87452 -0.004931 0.000000 -0.004344 8.44655 8.02780 14.25146 -0.008193 0.000000 -0.000736 3.37409 0.00000 14.13028 0.004533 0.000000 0.009648 3.39763 0.00000 1.27328 0.000975 0.000000 -0.001700 2.39565 8.02780 11.66656 -0.001052 0.000000 0.006866 4.42689 4.98949 14.24620 0.002038 0.003022 0.006132 4.42689 11.06611 14.24620 0.002038 -0.003022 0.006132 2.75154 5.05520 2.00692 -0.003991 -0.005717 0.001304 2.75154 11.00040 2.00692 -0.003991 0.005717 0.001304 1.62861 12.85347 12.02778 -0.000636 0.001158 -0.000101 1.62861 3.20213 12.02778 -0.000636 -0.001158 -0.000101 1.24327 8.02780 3.37430 -0.003001 0.000000 -0.001325 7.48104 8.02780 4.95165 -0.003035 0.000000 -0.004209 2.69466 14.12844 3.68326 0.001496 0.002903 -0.000051 2.69466 1.92716 3.68326 0.001496 -0.002903 -0.000051 0.16972 0.00000 13.55009 0.002505 0.000000 0.000430 6.46494 0.00000 1.98153 -0.010514 0.000000 0.002923 5.65139 8.02780 11.89516 -0.002652 0.000000 0.002689 6.39417 0.00000 14.97894 0.004888 0.000000 -0.000757 0.39519 0.00000 0.95063 -0.004435 0.000000 0.001423 8.98587 8.02780 10.35263 -0.007812 0.000000 -0.000029 1.54972 6.22693 14.05377 0.000372 0.002167 0.002045 1.54972 9.82867 14.05377 0.000372 -0.002167 0.002045 5.60530 5.92924 1.28826 -0.001412 0.000122 -0.002626 5.60530 10.12636 1.28826 -0.001412 -0.000122 -0.002626 4.40116 14.25248 11.43090 0.002915 -0.003752 -0.002036 4.40116 1.80312 11.43090 0.002915 0.003752 -0.002036 ----------------------------------------------------------------------------------- total drift: -0.031495 0.000000 -0.010390 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1701450475 eV energy without entropy= -1367.1369770636 energy(sigma->0) = -1367.15356106 d Force = 0.5140883E-03[ 0.346E-03, 0.683E-03] d Energy = 0.5324249E-03-0.183E-04 d Force = 0.9822755E+01[ 0.982E+01, 0.982E+01] d Ewald = 0.9822755E+01 0.318E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000532 1 .order -0.000514 -0.000683 -0.000346 (g-gl).g = 0.338E-02 g.g = 0.306E-02 gl.gl = 0.330E-02 g(Force) = 0.306E-02 g(Stress)= 0.000E+00 ortho =-0.445E-03 gamma = 1.02570 trial = 0.26225 opt step = 0.53126 (harmonic = 0.53126) maximal distance =0.00445571 next E = -1367.170304 (d E = -0.00069) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3199631E-03 (-0.2500528E-01) number of electron 1120.0000032 magnetization augmentation part 69.9743006 magnetization free energy = -0.134546175580E+04 energy without entropy= -0.134542923170E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7028732E-03 (-0.5939689E-03) number of electron 1120.0000032 magnetization augmentation part 69.9558113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4368 0.4368 free energy = -0.134546245867E+04 energy without entropy= -0.134542623482E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3834802E-03 (-0.6228128E-04) number of electron 1120.0000032 magnetization augmentation part 69.9980684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5510 0.9557 0.1463 free energy = -0.134546284215E+04 energy without entropy= -0.134543584832E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.5943968E-03 (-0.2845654E-04) number of electron 1120.0000032 magnetization augmentation part 69.9715849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1147 2.2077 0.9922 0.1443 free energy = -0.134546224775E+04 energy without entropy= -0.134542909127E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1749804E-04 (-0.2254689E-04) number of electron 1120.0000032 magnetization augmentation part 69.9698067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9909 2.2786 0.1446 0.5666 0.9739 free energy = -0.134546226525E+04 energy without entropy= -0.134542879383E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.5090216E-05 (-0.6539502E-05) number of electron 1120.0000032 magnetization augmentation part 69.9698067 magnetization free energy = -0.134546226016E+04 energy without entropy= -0.134542906974E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1067 2 -39.9389 3 -39.8812 4 -39.8812 5 -44.3394 6 -44.3394 7 -42.9939 8 -42.9939 9 -42.9114 10 -42.9114 11 -41.4674 12 -41.4674 13 -39.9717 14 -39.9717 15 -42.8092 16 -42.8092 17 -94.8976 18 -94.8976 19 -94.9290 20 -94.9290 21 -99.5812 22 -99.5812 23 -99.0684 24 -99.0684 25 -96.5026 26 -96.5026 27 -98.3830 28 -98.3830 29 -96.1595 30 -96.1595 31 -98.2182 32 -98.2182 33 -74.7607 34 -74.7607 35 -74.6998 36 -74.6998 37 -74.6594 38 -74.6594 39 -74.7701 40 -74.7701 41 -74.8882 42 -74.8882 43 -74.6310 44 -74.6310 45 -74.0712 46 -74.0712 47 -74.0606 48 -74.0606 49 -76.1339 50 -75.7724 51 -75.7724 52 -76.1316 53 -76.1316 54 -78.6495 55 -78.6495 56 -79.0579 57 -79.0579 58 -78.9939 59 -78.9939 60 -79.2062 61 -79.2062 62 -78.6681 63 -78.6681 64 -78.6935 65 -78.6935 66 -79.4257 67 -79.4257 68 -78.5369 69 -78.5369 70 -79.3504 71 -80.3410 72 -80.3410 73 -79.3150 74 -79.3150 75 -79.3631 76 -79.3631 77 -80.0232 78 -80.0232 79 -79.2856 80 -75.7066 81 -75.7066 82 -77.8506 83 -77.8506 84 -75.9467 85 -75.9467 86 -77.9348 87 -77.9348 88 -75.9458 89 -75.9458 90 -77.9754 91 -77.9754 92 -76.1522 93 -76.1522 94 -78.1150 95 -78.1150 96 -75.7104 97 -75.7104 98 -78.0550 99 -78.0550 100 -75.8328 101 -75.8328 102 -77.9161 103 -77.9161 104 -76.2933 105 -76.2933 106 -77.7461 107 -77.7461 108 -75.6422 109 -75.6422 110 -77.4273 111 -77.4273 112 -76.7223 113 -78.5058 114 -79.0149 115 -78.2281 116 -76.2311 117 -76.4483 118 -77.5620 119 -77.5620 120 -80.2361 121 -80.2361 122 -77.7185 123 -77.7185 124 -76.3390 125 -76.3390 126 -78.1902 127 -78.1902 128 -76.4566 129 -76.4566 130 -78.8375 131 -78.8375 132 -77.1609 133 -77.1609 134 -80.6497 135 -80.6497 136 -77.8089 137 -77.8089 138 -79.6714 139 -77.7967 140 -77.2256 141 -40.0001 142 -40.0962 143 -39.2720 144 -39.2720 145 -39.2304 146 -39.2304 147 -39.8526 148 -39.8526 149 -38.9767 150 -38.9767 151 -43.2713 152 -43.1407 153 -43.2904 154 -43.2904 155 -43.5433 156 -43.5433 157 -43.1176 158 -43.1176 159 -42.9042 160 -42.9042 161 -43.0051 162 -43.0051 163 -43.1337 164 -43.1337 165 -43.5938 166 -43.5938 167 -42.8085 168 -42.8085 169 -43.0916 170 -43.1646 171 -40.5592 172 -41.6060 173 -40.6272 174 -42.5264 175 -42.6108 176 -40.7566 177 -39.8545 178 -40.2573 179 -42.9114 180 -42.5469 181 -40.1835 182 -40.3408 183 -40.8891 184 -40.8891 185 -43.2095 186 -43.2095 187 -40.6193 188 -40.6193 189 -40.9666 190 -40.9666 191 -43.3745 192 -43.3745 193 -41.4909 194 -41.4909 195 -40.0415 196 -40.0415 197 -41.1982 198 -41.1982 199 -39.9107 200 -39.9107 201 -41.8444 202 -41.8444 203 -39.9347 204 -39.9347 205 -42.3112 206 -42.3112 207 -40.2678 208 -40.2678 209 -42.0817 210 -42.0817 211 -40.7786 212 -40.7786 213 -43.8952 214 -43.8952 215 -41.2268 216 -41.2268 217 -39.9639 218 -39.9639 219 -44.1360 220 -44.1360 221 -41.4801 222 -41.4801 223 -42.9526 224 -40.9677 225 -40.9708 226 -43.5193 227 -41.4352 228 -40.9299 229 -41.1222 230 -39.9871 231 -39.8444 232 -39.8444 233 -40.1097 234 -38.1406 235 -37.5234 236 -37.0289 237 -40.5580 238 -37.9665 239 -37.0305 240 -37.0305 241 -40.6147 242 -40.6147 243 -37.6288 244 -37.6288 245 -98.6207 246 -98.2802 247 -98.1518 248 -98.1518 249 -96.0531 250 -98.1573 251 -96.4509 252 -95.7211 253 -97.4536 254 -96.3999 255 -95.5147 256 -95.5147 257 -98.1728 258 -98.1728 259 -95.9103 260 -95.9103 E-fermi : -0.6579 XC(G=0): -5.2815 alpha+bet : -4.4302 Fermi energy: -0.6578518990 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8218 2.00000 2 -33.3285 2.00000 3 -33.3284 2.00000 4 -33.2683 2.00000 5 -32.8246 2.00000 6 -32.7133 2.00000 7 -32.5844 2.00000 8 -32.5840 2.00000 9 -30.8580 2.00000 10 -30.6977 2.00000 11 -30.3560 2.00000 12 -30.3559 2.00000 13 -30.2484 2.00000 14 -29.7681 2.00000 15 -29.7648 2.00000 16 -29.7647 2.00000 17 -28.0252 2.00000 18 -28.0179 2.00000 19 -27.4191 2.00000 20 -27.4135 2.00000 21 -26.7675 2.00000 22 -26.7618 2.00000 23 -26.6334 2.00000 24 -26.6279 2.00000 25 -25.2144 2.00000 26 -25.2134 2.00000 27 -24.8879 2.00000 28 -24.8810 2.00000 29 -24.8714 2.00000 30 -24.8679 2.00000 31 -24.7818 2.00000 32 -24.7798 2.00000 33 -24.5823 2.00000 34 -24.5794 2.00000 35 -24.5240 2.00000 36 -24.5178 2.00000 37 -24.3440 2.00000 38 -24.1478 2.00000 39 -24.1204 2.00000 40 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13.43105 19.35525 0.001977 -0.004567 0.001326 0.07006 1.88730 18.90726 -0.001225 -0.007296 0.009755 0.07006 14.16830 18.90726 -0.001225 0.007296 0.009755 1.54041 8.02780 5.99960 -0.006526 0.000000 0.000125 0.82863 8.02780 7.39550 0.004014 0.000000 -0.007374 6.92537 10.38381 2.66325 0.004188 -0.004015 0.006887 6.92537 5.67179 2.66325 0.004188 0.004015 0.006887 7.76496 9.77198 3.90906 -0.012230 -0.006966 0.003530 7.76496 6.28362 3.90906 -0.012230 0.006966 0.003530 2.54278 13.63112 6.35408 0.001822 0.000290 -0.002371 2.54278 2.42448 6.35408 0.001822 -0.000290 -0.002371 1.20677 14.33069 6.81350 0.005252 0.001541 0.000372 1.20677 1.72491 6.81350 0.005252 -0.001541 0.000372 8.01333 10.43668 7.28643 -0.000780 0.010933 0.007150 8.01333 5.61892 7.28643 -0.000780 -0.010933 0.007150 6.79919 9.67609 6.63066 0.000430 0.002567 -0.004044 6.79919 6.37951 6.63066 0.000430 -0.002567 -0.004044 0.71944 10.06948 3.90892 -0.003210 -0.017024 -0.012139 0.71944 5.98612 3.90892 -0.003210 0.017024 -0.012139 1.27169 11.21146 4.83487 0.003050 0.009627 0.010267 1.27169 4.84414 4.83487 0.003050 -0.009627 0.010267 2.45075 8.02780 1.64251 -0.000620 0.000000 0.000046 3.73628 8.02780 0.71401 -0.003656 0.000000 -0.000679 0.15968 0.00000 16.07010 -0.001388 0.000000 0.016828 5.50090 8.02780 9.79819 0.001494 0.000000 -0.006603 9.05607 0.00000 17.47763 -0.009270 0.000000 0.002328 6.40573 8.02780 8.53232 0.002511 0.000000 0.001271 6.21391 0.00000 6.30008 -0.007457 0.000000 0.010737 1.07203 0.00000 9.64209 -0.006104 0.000000 -0.012412 4.95431 8.02780 16.30839 0.003477 0.000000 -0.003544 9.04066 8.02780 19.85708 0.005665 0.000000 -0.000997 5.74493 0.00000 7.77903 0.000028 0.000000 -0.010335 1.58886 0.00000 8.15228 -0.001798 0.000000 0.000450 4.42877 8.02780 17.78902 0.005269 0.000000 -0.005246 0.32546 8.02780 18.56669 -0.001627 0.000000 0.000404 5.62400 2.48758 12.90670 -0.001219 -0.001874 0.001751 5.62400 13.56802 12.90670 -0.001219 0.001874 0.001751 1.31608 2.60225 2.51416 0.001783 0.001232 0.002662 1.31608 13.45335 2.51416 0.001783 -0.001232 0.002662 0.26487 10.38569 12.77334 -0.000262 -0.008671 0.009293 0.26487 5.66991 12.77334 -0.000262 0.008671 0.009293 6.40035 1.97546 14.19365 0.003426 0.003184 -0.005299 6.40035 14.08014 14.19365 0.003426 -0.003184 -0.005299 0.31079 2.14393 1.40615 -0.006882 -0.005337 -0.004906 0.31079 13.91167 1.40615 -0.006882 0.005337 -0.004906 8.90258 9.96864 11.56881 0.000965 -0.006104 0.003822 8.90258 6.08696 11.56881 0.000965 0.006104 0.003822 1.26466 5.96356 16.32308 -0.002280 0.000326 0.004151 1.26466 10.09204 16.32308 -0.002280 -0.000326 0.004151 4.72852 13.85561 9.46126 -0.014695 -0.005467 0.001811 4.72852 2.19999 9.46126 -0.014695 0.005467 0.001811 9.54477 6.42951 17.01160 -0.004662 0.004722 0.005266 9.54477 9.62609 17.01160 -0.004662 -0.004722 0.005266 6.08787 14.26226 8.84504 0.021585 0.007078 0.000698 6.08787 1.79334 8.84504 0.021585 -0.007078 0.000698 7.03502 2.26618 17.59551 0.011118 0.001117 0.001453 7.03502 13.78942 17.59551 0.011118 -0.001117 0.001453 9.44784 9.95576 9.15462 0.001106 -0.007817 -0.000786 9.44784 6.09984 9.15462 0.001106 0.007817 -0.000786 6.04788 1.58717 16.57156 0.001791 0.003480 0.009271 6.04788 14.46843 16.57156 0.001791 -0.003480 0.009271 1.30591 9.77232 8.65273 -0.002395 0.005145 0.002510 1.30591 6.28328 8.65273 -0.002395 -0.005145 0.002510 9.29179 2.05213 13.90862 -0.002081 0.000057 -0.000407 9.29179 14.00347 13.90862 -0.002081 -0.000057 -0.000407 7.09593 2.20776 1.72735 -0.006151 -0.019861 -0.011584 7.09593 13.84784 1.72735 -0.006151 0.019861 -0.011584 6.19679 10.05143 11.97010 -0.000737 0.007352 -0.005416 6.19679 6.00417 11.97010 -0.000737 -0.007352 -0.005416 0.08763 3.23124 14.87545 -0.006173 0.009402 -0.002184 0.08763 12.82436 14.87545 -0.006173 -0.009402 -0.002184 6.70632 3.74288 1.40459 -0.004267 -0.001389 -0.006563 6.70632 12.31272 1.40459 -0.004267 0.001389 -0.006563 5.97729 11.28090 11.04268 -0.004354 -0.001824 -0.008293 5.97729 4.77470 11.04268 -0.004354 0.001824 -0.008293 5.68225 0.00000 3.83088 -0.007448 0.000000 0.018437 1.20193 0.00000 11.89190 -0.008556 0.000000 -0.005162 4.68491 8.02780 13.76925 -0.006687 0.000000 -0.002838 4.35596 0.00000 4.68816 0.010717 0.000000 0.003596 2.64021 0.00000 11.13056 0.000568 0.000000 -0.000031 3.32313 8.02780 14.58529 -0.003264 0.000000 0.003287 8.02318 8.02780 1.51970 0.004915 0.000000 -0.011449 4.50549 8.02780 4.02458 0.004647 0.000000 0.004449 5.52556 13.16915 4.36674 0.000996 -0.002419 -0.000574 5.52556 2.88645 4.36674 0.000996 0.002419 -0.000574 9.58591 0.00000 4.06869 -0.000920 0.000000 -0.005065 7.07757 0.00000 11.87447 -0.004063 0.000000 -0.004423 8.44610 8.02780 14.25104 -0.007939 0.000000 0.000034 3.37416 0.00000 14.13109 0.004578 0.000000 0.006532 3.39753 0.00000 1.27309 0.000067 0.000000 -0.002135 2.39568 8.02780 11.66688 -0.001848 0.000000 0.005549 4.42685 4.98991 14.24645 0.002772 0.002487 0.006466 4.42685 11.06569 14.24645 0.002772 -0.002487 0.006466 2.75141 5.05484 2.00691 -0.003930 -0.005430 0.001094 2.75141 11.00076 2.00691 -0.003930 0.005430 0.001094 1.62852 12.85355 12.02792 -0.000918 0.001439 -0.000531 1.62852 3.20205 12.02792 -0.000918 -0.001439 -0.000531 1.24334 8.02780 3.37411 -0.003862 0.000000 -0.000858 7.48071 8.02780 4.95185 -0.002376 0.000000 -0.005396 2.69445 14.12847 3.68314 0.001198 0.003178 0.000034 2.69445 1.92713 3.68314 0.001198 -0.003178 0.000034 0.17002 0.00000 13.55040 0.001223 0.000000 0.000051 6.46417 0.00000 1.98177 -0.008532 0.000000 0.002777 5.65128 8.02780 11.89465 -0.003569 0.000000 0.004660 6.39462 0.00000 14.97920 0.005015 0.000000 -0.000849 0.39461 0.00000 0.95001 -0.003579 0.000000 0.003571 8.98532 8.02780 10.35273 -0.006531 0.000000 0.000501 1.54971 6.22708 14.05422 0.000580 0.002093 0.001189 1.54971 9.82852 14.05422 0.000580 -0.002093 0.001189 5.60516 5.92924 1.28825 -0.001469 0.000118 -0.002995 5.60516 10.12636 1.28825 -0.001469 -0.000118 -0.002995 4.40084 14.25259 11.43094 0.003530 -0.004077 -0.001947 4.40084 1.80301 11.43094 0.003530 0.004077 -0.001947 ----------------------------------------------------------------------------------- total drift: -0.026410 0.000000 -0.019005 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1703521325 eV energy without entropy= -1367.1371617133 energy(sigma->0) = -1367.15375692 d Force = 0.1866571E-03[ 0.188E-04, 0.355E-03] d Energy = 0.2070850E-03-0.204E-04 d Force = 0.1007844E+02[ 0.101E+02, 0.101E+02] d Ewald = 0.1007843E+02 0.210E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5879437E-03 (-0.1548965E-01) number of electron 1120.0000033 magnetization augmentation part 69.9682177 magnetization free energy = -0.134546285319E+04 energy without entropy= -0.134542936387E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4404759E-03 (-0.3696976E-03) number of electron 1120.0000033 magnetization augmentation part 69.9840291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4442 0.4442 free energy = -0.134546329367E+04 energy without entropy= -0.134543319148E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.2884071E-03 (-0.4187585E-04) number of electron 1120.0000033 magnetization augmentation part 69.9451013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5399 0.9441 0.1357 free energy = -0.134546358208E+04 energy without entropy= -0.134542552351E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4493463E-03 (-0.3253478E-04) number of electron 1120.0000033 magnetization augmentation part 69.9724671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9469 1.7238 0.9855 0.1315 free energy = -0.134546313273E+04 energy without entropy= -0.134543056203E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1562687E-04 (-0.2668202E-04) number of electron 1120.0000033 magnetization augmentation part 69.9704877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9220 2.1352 0.9817 0.1314 0.4398 free energy = -0.134546314836E+04 energy without entropy= -0.134543004583E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.1038212E-04 (-0.1151912E-04) number of electron 1120.0000033 magnetization augmentation part 69.9698023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9258 2.2898 0.8876 0.8876 0.1314 0.4328 free energy = -0.134546313798E+04 energy without entropy= -0.134542996098E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1906592E-06 (-0.6300399E-06) number of electron 1120.0000033 magnetization augmentation part 69.9698023 magnetization free energy = -0.134546313779E+04 energy without entropy= -0.134543010707E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -40.1051 2 -39.9388 3 -39.8816 4 -39.8816 5 -44.3374 6 -44.3374 7 -42.9938 8 -42.9938 9 -42.9115 10 -42.9130 11 -41.4690 12 -41.4690 13 -39.9712 14 -39.9712 15 -42.8107 16 -42.8107 17 -94.8986 18 -94.8986 19 -94.9307 20 -94.9307 21 -99.5811 22 -99.5811 23 -99.0687 24 -99.0687 25 -96.5021 26 -96.5021 27 -98.3858 28 -98.3858 29 -96.1584 30 -96.1584 31 -98.2204 32 -98.2204 33 -74.7621 34 -74.7621 35 -74.7025 36 -74.7025 37 -74.6599 38 -74.6599 39 -74.7691 40 -74.7691 41 -74.8889 42 -74.8889 43 -74.6337 44 -74.6337 45 -74.0728 46 -74.0728 47 -74.0583 48 -74.0583 49 -76.1338 50 -75.7723 51 -75.7723 52 -76.1322 53 -76.1322 54 -78.6522 55 -78.6522 56 -79.0607 57 -79.0607 58 -78.9949 59 -78.9949 60 -79.2055 61 -79.2055 62 -78.6698 63 -78.6698 64 -78.6910 65 -78.6910 66 -79.4215 67 -79.4215 68 -78.5372 69 -78.5372 70 -79.3502 71 -80.3403 72 -80.3403 73 -79.3144 74 -79.3144 75 -79.3644 76 -79.3644 77 -80.0206 78 -80.0206 79 -79.2849 80 -75.7067 81 -75.7067 82 -77.8507 83 -77.8507 84 -75.9468 85 -75.9468 86 -77.9354 87 -77.9354 88 -75.9447 89 -75.9447 90 -77.9758 91 -77.9758 92 -76.1518 93 -76.1518 94 -78.1190 95 -78.1190 96 -75.7106 97 -75.7106 98 -78.0544 99 -78.0544 100 -75.8333 101 -75.8333 102 -77.9204 103 -77.9204 104 -76.2955 105 -76.2955 106 -77.7482 107 -77.7482 108 -75.6412 109 -75.6412 110 -77.4281 111 -77.4281 112 -76.7226 113 -78.5068 114 -79.0156 115 -78.2287 116 -76.2321 117 -76.4470 118 -77.5630 119 -77.5630 120 -80.2350 121 -80.2350 122 -77.7185 123 -77.7185 124 -76.3383 125 -76.3383 126 -78.1902 127 -78.1902 128 -76.4557 129 -76.4557 130 -78.8371 131 -78.8371 132 -77.1629 133 -77.1629 134 -80.6480 135 -80.6480 136 -77.8098 137 -77.8098 138 -79.6726 139 -77.7952 140 -77.2272 141 -39.9995 142 -40.0953 143 -39.2723 144 -39.2723 145 -39.2255 146 -39.2255 147 -39.8535 148 -39.8535 149 -38.9752 150 -38.9752 151 -43.2712 152 -43.1389 153 -43.2897 154 -43.2897 155 -43.5408 156 -43.5408 157 -43.1153 158 -43.1153 159 -42.9030 160 -42.9030 161 -43.0061 162 -43.0061 163 -43.1342 164 -43.1342 165 -43.5889 166 -43.5889 167 -42.8043 168 -42.8043 169 -43.0912 170 -43.1642 171 -40.5615 172 -41.6079 173 -40.6248 174 -42.5265 175 -42.6139 176 -40.7590 177 -39.8551 178 -40.2561 179 -42.9117 180 -42.5473 181 -40.1872 182 -40.3383 183 -40.8907 184 -40.8907 185 -43.2075 186 -43.2075 187 -40.6188 188 -40.6188 189 -40.9684 190 -40.9684 191 -43.3723 192 -43.3723 193 -41.4907 194 -41.4907 195 -40.0408 196 -40.0408 197 -41.1966 198 -41.1966 199 -39.9087 200 -39.9087 201 -41.8411 202 -41.8411 203 -39.9320 204 -39.9320 205 -42.3110 206 -42.3110 207 -40.2699 208 -40.2699 209 -42.0811 210 -42.0811 211 -40.7812 212 -40.7812 213 -43.8863 214 -43.8863 215 -41.2286 216 -41.2286 217 -39.9668 218 -39.9668 219 -44.1309 220 -44.1309 221 -41.4796 222 -41.4796 223 -42.9605 224 -40.9662 225 -40.9728 226 -43.5241 227 -41.4343 228 -40.9291 229 -41.1226 230 -39.9873 231 -39.8442 232 -39.8442 233 -40.1085 234 -38.1420 235 -37.5247 236 -37.0284 237 -40.5575 238 -37.9672 239 -37.0319 240 -37.0319 241 -40.6141 242 -40.6141 243 -37.6292 244 -37.6292 245 -98.6209 246 -98.2810 247 -98.1514 248 -98.1514 249 -96.0525 250 -98.1570 251 -96.4520 252 -95.7203 253 -97.4526 254 -96.4005 255 -95.5157 256 -95.5157 257 -98.1725 258 -98.1725 259 -95.9109 260 -95.9109 E-fermi : -0.6580 XC(G=0): -5.2798 alpha+bet : -4.4302 Fermi energy: -0.6580292663 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8222 2.00000 2 -33.3279 2.00000 3 -33.3278 2.00000 4 -33.2677 2.00000 5 -32.8234 2.00000 6 -32.7135 2.00000 7 -32.5842 2.00000 8 -32.5838 2.00000 9 -30.8594 2.00000 10 -30.6985 2.00000 11 -30.3564 2.00000 12 -30.3563 2.00000 13 -30.2497 2.00000 14 -29.7679 2.00000 15 -29.7661 2.00000 16 -29.7660 2.00000 17 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0.000000 0.001901 1.66719 0.00000 11.00356 -0.003767 0.000000 0.002764 4.29965 8.02780 14.67632 -0.000233 0.000000 -0.000410 4.27764 0.00000 19.60951 0.008250 0.000000 -0.001761 5.02879 0.00000 18.24004 -0.000919 0.000000 0.006468 3.21224 5.32979 19.13616 -0.005337 -0.004570 -0.010156 3.21224 10.72581 19.13616 -0.005337 0.004570 -0.010156 4.68503 6.01968 19.19753 0.000527 -0.002455 -0.006986 4.68503 10.03592 19.19753 0.000527 0.002455 -0.006986 8.30524 2.62496 19.35632 0.001875 0.004875 -0.000485 8.30524 13.43064 19.35632 0.001875 -0.004875 -0.000485 0.07033 1.88763 18.90763 -0.003693 -0.007015 0.006894 0.07033 14.16797 18.90763 -0.003693 0.007015 0.006894 1.54038 8.02780 5.99967 -0.005366 0.000000 -0.000409 0.82847 8.02780 7.39542 0.010444 0.000000 -0.008962 6.92553 10.38358 2.66287 0.004249 -0.002519 0.006645 6.92553 5.67202 2.66287 0.004249 0.002519 0.006645 7.76503 9.77164 3.90866 -0.011353 -0.001586 -0.000997 7.76503 6.28396 3.90866 -0.011353 0.001586 -0.000997 2.54274 13.63114 6.35405 -0.001863 0.001935 0.003103 2.54274 2.42446 6.35405 -0.001863 -0.001935 0.003103 1.20672 14.33077 6.81362 0.006875 0.001003 0.001065 1.20672 1.72483 6.81362 0.006875 -0.001003 0.001065 8.01330 10.43699 7.28643 -0.000336 0.010798 0.007461 8.01330 5.61861 7.28643 -0.000336 -0.010798 0.007461 6.79922 9.67642 6.63051 0.001029 0.003466 -0.002775 6.79922 6.37918 6.63051 0.001029 -0.003466 -0.002775 0.71982 10.06918 3.90871 -0.002313 -0.005468 -0.010157 0.71982 5.98642 3.90871 -0.002313 0.005468 -0.010157 1.27187 11.21151 4.83511 0.001490 0.007084 0.005966 1.27187 4.84409 4.83511 0.001490 -0.007084 0.005966 2.45077 8.02780 1.64254 -0.000513 0.000000 0.000296 3.73621 8.02780 0.71393 -0.002513 0.000000 -0.000563 0.15910 0.00000 16.07045 -0.002098 0.000000 0.008053 5.50111 8.02780 9.79825 0.001151 0.000000 -0.002188 9.05578 0.00000 17.47814 0.003956 0.000000 -0.003830 6.40550 8.02780 8.53204 0.000542 0.000000 0.002261 6.21366 0.00000 6.30019 -0.009240 0.000000 0.000367 1.07170 0.00000 9.64182 -0.004506 0.000000 -0.007406 4.95455 8.02780 16.30814 0.003360 0.000000 0.000071 9.04065 8.02780 19.85720 0.004337 0.000000 0.000137 5.74491 0.00000 7.77891 0.000489 0.000000 -0.009408 1.58890 0.00000 8.15248 -0.000719 0.000000 -0.001243 4.42879 8.02780 17.78870 -0.004069 0.000000 0.000183 0.32506 8.02780 18.56659 -0.005856 0.000000 0.001617 5.62379 2.48724 12.90684 -0.003187 -0.001991 -0.000478 5.62379 13.56836 12.90684 -0.003187 0.001991 -0.000478 1.31591 2.60213 2.51424 -0.000454 0.002738 0.000893 1.31591 13.45347 2.51424 -0.000454 -0.002738 0.000893 0.26477 10.38535 12.77363 -0.002279 -0.007155 0.006994 0.26477 5.67025 12.77363 -0.002279 0.007155 0.006994 6.40067 1.97574 14.19363 0.003029 0.000344 -0.003294 6.40067 14.07986 14.19363 0.003029 -0.000344 -0.003294 0.31039 2.14406 1.40616 -0.005346 -0.001315 -0.002408 0.31039 13.91154 1.40616 -0.005346 0.001315 -0.002408 8.90262 9.96828 11.56889 0.001122 -0.005119 0.004116 8.90262 6.08732 11.56889 0.001122 0.005119 0.004116 1.26441 5.96404 16.32324 -0.002082 0.000250 0.004658 1.26441 10.09156 16.32324 -0.002082 -0.000250 0.004658 4.72825 13.85534 9.46131 -0.011839 -0.004661 -0.002510 4.72825 2.20026 9.46131 -0.011839 0.004661 -0.002510 9.54448 6.42973 17.01182 -0.001858 0.002785 0.006460 9.54448 9.62587 17.01182 -0.001858 -0.002785 0.006460 6.08805 14.26222 8.84540 0.009692 0.001538 -0.002971 6.08805 1.79338 8.84540 0.009692 -0.001538 -0.002971 7.03629 2.26547 17.59706 0.004394 0.000853 0.000345 7.03629 13.79013 17.59706 0.004394 -0.000853 0.000345 9.44777 9.95524 9.15438 0.000393 -0.007655 -0.000440 9.44777 6.10036 9.15438 0.000393 0.007655 -0.000440 6.04940 1.58759 16.57217 0.001508 -0.002594 0.000776 6.04940 14.46801 16.57217 0.001508 0.002594 0.000776 1.30590 9.77246 8.65259 -0.001941 0.004559 0.002413 1.30590 6.28314 8.65259 -0.001941 -0.004559 0.002413 9.29177 2.05238 13.90875 -0.001169 -0.005355 -0.000178 9.29177 14.00322 13.90875 -0.001169 0.005355 -0.000178 7.09575 2.20746 1.72758 -0.000394 0.004960 -0.002742 7.09575 13.84814 1.72758 -0.000394 -0.004960 -0.002742 6.19656 10.05145 11.96981 -0.000757 0.004184 -0.004844 6.19656 6.00415 11.96981 -0.000757 -0.004184 -0.004844 0.08768 3.23181 14.87514 -0.005053 0.008490 0.000555 0.08768 12.82379 14.87514 -0.005053 -0.008490 0.000555 6.70631 3.74285 1.40430 0.004418 -0.007608 0.003330 6.70631 12.31275 1.40430 0.004418 0.007608 0.003330 5.97717 11.28097 11.04246 -0.001134 -0.003517 -0.000585 5.97717 4.77463 11.04246 -0.001134 0.003517 -0.000585 5.68179 0.00000 3.83141 -0.000966 0.000000 -0.003505 1.20158 0.00000 11.89183 -0.007220 0.000000 -0.006105 4.68477 8.02780 13.76897 -0.005857 0.000000 -0.004039 4.35591 0.00000 4.68851 -0.003506 0.000000 0.000804 2.64002 0.00000 11.13087 -0.000106 0.000000 -0.000593 3.32311 8.02780 14.58542 0.005541 0.000000 0.004175 8.02308 8.02780 1.51905 0.004964 0.000000 -0.011807 4.50567 8.02780 4.02446 0.003924 0.000000 0.003775 5.52545 13.16925 4.36657 0.001494 -0.002128 -0.001128 5.52545 2.88635 4.36657 0.001494 0.002128 -0.001128 9.58590 0.00000 4.06866 -0.001402 0.000000 -0.004954 7.07735 0.00000 11.87436 -0.003910 0.000000 -0.003433 8.44567 8.02780 14.25075 -0.007574 0.000000 0.000944 3.37427 0.00000 14.13174 0.004801 0.000000 0.004746 3.39747 0.00000 1.27293 -0.001211 0.000000 -0.002270 2.39567 8.02780 11.66718 -0.002343 0.000000 0.004878 4.42687 4.99024 14.24671 0.002306 0.001836 0.007016 4.42687 11.06536 14.24671 0.002306 -0.001836 0.007016 2.75127 5.05452 2.00691 -0.003664 -0.005438 0.001125 2.75127 11.00108 2.00691 -0.003664 0.005438 0.001125 1.62845 12.85363 12.02801 -0.000825 0.001710 -0.000349 1.62845 3.20197 12.02801 -0.000825 -0.001710 -0.000349 1.24333 8.02780 3.37397 -0.004237 0.000000 -0.000401 7.48044 8.02780 4.95190 -0.001574 0.000000 -0.006077 2.69433 14.12854 3.68305 0.000863 0.002903 0.000000 2.69433 1.92706 3.68305 0.000863 -0.002903 0.000000 0.17024 0.00000 13.55061 0.000454 0.000000 0.000018 6.46351 0.00000 1.98197 -0.005861 0.000000 0.000608 5.65115 8.02780 11.89438 -0.004060 0.000000 0.005758 6.39500 0.00000 14.97936 0.005288 0.000000 -0.001263 0.39417 0.00000 0.94965 -0.002551 0.000000 0.005019 8.98486 8.02780 10.35281 -0.005675 0.000000 0.000648 1.54972 6.22722 14.05455 0.000140 0.001758 0.000598 1.54972 9.82838 14.05455 0.000140 -0.001758 0.000598 5.60504 5.92923 1.28820 -0.001599 0.000386 -0.003303 5.60504 10.12637 1.28820 -0.001599 -0.000386 -0.003303 4.40068 14.25261 11.43094 0.003211 -0.003832 -0.002038 4.40068 1.80299 11.43094 0.003211 0.003832 -0.002038 ----------------------------------------------------------------------------------- total drift: -0.027096 0.000000 -0.016773 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1710095401 eV energy without entropy= -1367.1379788215 energy(sigma->0) = -1367.15449418 d Force = 0.6551031E-03[ 0.465E-03, 0.846E-03] d Energy = 0.6574076E-03-0.230E-05 d Force = 0.8406985E+01[ 0.841E+01, 0.841E+01] d Ewald = 0.8406985E+01-0.410E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000657 1 .order -0.000655 -0.000846 -0.000465 (g-gl).g = 0.176E-02 g.g = 0.264E-02 gl.gl = 0.306E-02 g(Force) = 0.264E-02 g(Stress)= 0.000E+00 ortho = 0.699E-04 gamma = 0.57639 trial = 0.31605 opt step = 0.70123 (harmonic = 0.70123) maximal distance =0.00343906 next E = -1367.171290 (d E = -0.00094) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 3.2 % volume of typ 2: 1.3 % volume of typ 3: 3.3 % volume of typ 4: 0.2 % volume of typ 5: 10.5 % volume of typ 6: 1.2 % total charge # of ion s p d tot ------------------------------------------ 1 0.249 0.376 0.249 0.873 2 0.249 0.383 0.257 0.889 3 0.249 0.374 0.245 0.868 4 0.249 0.374 0.245 0.868 5 0.284 0.423 0.275 0.981 6 0.284 0.423 0.275 0.981 7 0.257 0.385 0.252 0.895 8 0.257 0.385 0.252 0.895 9 0.257 0.395 0.265 0.917 10 0.248 0.380 0.255 0.883 11 0.263 0.400 0.262 0.925 12 0.263 0.400 0.262 0.925 13 0.256 0.381 0.249 0.886 14 0.256 0.381 0.249 0.886 15 0.255 0.385 0.254 0.893 16 0.255 0.385 0.254 0.893 17 1.050 1.902 0.820 3.772 18 1.050 1.902 0.820 3.772 19 1.051 1.900 0.812 3.762 20 1.051 1.900 0.812 3.762 21 1.050 1.907 0.827 3.784 22 1.050 1.907 0.827 3.784 23 1.050 1.898 0.814 3.762 24 1.050 1.898 0.814 3.762 25 1.050 1.902 0.818 3.770 26 1.050 1.902 0.818 3.770 27 1.048 1.902 0.824 3.773 28 1.048 1.902 0.824 3.773 29 1.049 1.900 0.819 3.768 30 1.049 1.900 0.819 3.768 31 1.050 1.904 0.823 3.777 32 1.050 1.904 0.823 3.777 33 1.258 2.918 0.013 4.190 34 1.258 2.918 0.013 4.190 35 1.258 2.920 0.014 4.192 36 1.258 2.920 0.014 4.192 37 1.258 2.929 0.014 4.201 38 1.258 2.929 0.014 4.201 39 1.256 2.918 0.013 4.187 40 1.256 2.918 0.013 4.187 41 1.254 2.918 0.012 4.185 42 1.254 2.918 0.012 4.185 43 1.260 2.927 0.015 4.202 44 1.260 2.927 0.015 4.202 45 1.283 2.871 0.020 4.174 46 1.283 2.871 0.020 4.174 47 1.283 2.875 0.021 4.178 48 1.283 2.875 0.021 4.178 49 1.231 2.999 0.013 4.243 50 1.239 2.970 0.013 4.221 51 1.239 2.970 0.013 4.221 52 1.239 2.964 0.012 4.216 53 1.239 2.964 0.012 4.216 54 1.261 2.926 0.015 4.202 55 1.261 2.926 0.015 4.202 56 1.266 2.921 0.017 4.203 57 1.266 2.921 0.017 4.203 58 1.267 2.922 0.017 4.207 59 1.267 2.922 0.017 4.207 60 1.263 2.920 0.015 4.198 61 1.263 2.920 0.015 4.198 62 1.260 2.925 0.015 4.200 63 1.260 2.925 0.015 4.200 64 1.264 2.902 0.015 4.180 65 1.264 2.902 0.015 4.180 66 1.255 2.933 0.012 4.200 67 1.255 2.933 0.012 4.200 68 1.266 2.899 0.016 4.180 69 1.266 2.899 0.016 4.180 70 1.235 2.983 0.013 4.231 71 1.235 2.982 0.010 4.227 72 1.235 2.982 0.010 4.227 73 1.244 2.964 0.014 4.221 74 1.244 2.964 0.014 4.221 75 1.236 2.980 0.013 4.228 76 1.236 2.980 0.013 4.228 77 1.233 2.986 0.011 4.229 78 1.233 2.986 0.011 4.229 79 1.250 2.929 0.014 4.193 80 1.261 2.927 0.015 4.204 81 1.261 2.927 0.015 4.204 82 1.259 2.936 0.015 4.210 83 1.259 2.936 0.015 4.210 84 1.266 2.922 0.017 4.205 85 1.266 2.922 0.017 4.205 86 1.260 2.929 0.015 4.204 87 1.260 2.929 0.015 4.204 88 1.267 2.918 0.017 4.202 89 1.267 2.918 0.017 4.202 90 1.259 2.930 0.015 4.204 91 1.259 2.930 0.015 4.204 92 1.261 2.916 0.015 4.192 93 1.261 2.916 0.015 4.192 94 1.256 2.927 0.013 4.196 95 1.256 2.927 0.013 4.196 96 1.261 2.929 0.015 4.205 97 1.261 2.929 0.015 4.205 98 1.255 2.924 0.012 4.192 99 1.255 2.924 0.012 4.192 100 1.261 2.912 0.014 4.187 101 1.261 2.912 0.014 4.187 102 1.259 2.931 0.015 4.205 103 1.259 2.931 0.015 4.205 104 1.255 2.921 0.012 4.189 105 1.255 2.921 0.012 4.189 106 1.267 2.914 0.017 4.198 107 1.267 2.914 0.017 4.198 108 1.264 2.901 0.015 4.181 109 1.264 2.901 0.015 4.181 110 1.276 2.896 0.019 4.190 111 1.276 2.896 0.019 4.190 112 1.234 2.984 0.013 4.231 113 1.230 2.991 0.012 4.234 114 1.232 2.996 0.012 4.240 115 1.230 2.995 0.011 4.236 116 1.230 2.999 0.012 4.242 117 1.231 2.995 0.013 4.239 118 1.236 2.981 0.012 4.229 119 1.236 2.981 0.012 4.229 120 1.239 2.967 0.011 4.217 121 1.239 2.967 0.011 4.217 122 1.239 2.971 0.012 4.222 123 1.239 2.971 0.012 4.222 124 1.244 2.962 0.014 4.219 125 1.244 2.962 0.014 4.219 126 1.242 2.967 0.013 4.221 127 1.242 2.967 0.013 4.221 128 1.237 2.973 0.013 4.224 129 1.237 2.973 0.013 4.224 130 1.237 2.975 0.012 4.225 131 1.237 2.975 0.012 4.225 132 1.231 2.992 0.011 4.234 133 1.231 2.992 0.011 4.234 134 1.234 2.978 0.011 4.223 135 1.234 2.978 0.011 4.223 136 1.234 2.988 0.012 4.234 137 1.234 2.988 0.012 4.234 138 1.242 2.955 0.013 4.210 139 1.235 2.974 0.012 4.221 140 1.242 2.956 0.013 4.211 141 0.155 0.006 0.000 0.161 142 0.156 0.006 0.000 0.162 143 0.149 0.006 0.000 0.156 144 0.149 0.006 0.000 0.156 145 0.148 0.006 0.000 0.154 146 0.148 0.006 0.000 0.154 147 0.152 0.006 0.000 0.159 148 0.152 0.006 0.000 0.159 149 0.138 0.006 0.000 0.144 150 0.138 0.006 0.000 0.144 151 0.155 0.006 0.000 0.162 152 0.154 0.006 0.000 0.160 153 0.140 0.006 0.000 0.146 154 0.140 0.006 0.000 0.146 155 0.143 0.006 0.000 0.149 156 0.143 0.006 0.000 0.149 157 0.154 0.006 0.000 0.161 158 0.154 0.006 0.000 0.161 159 0.150 0.006 0.000 0.157 160 0.150 0.006 0.000 0.157 161 0.152 0.006 0.000 0.159 162 0.152 0.006 0.000 0.159 163 0.154 0.006 0.000 0.160 164 0.154 0.006 0.000 0.160 165 0.149 0.006 0.000 0.155 166 0.149 0.006 0.000 0.155 167 0.137 0.006 0.000 0.143 168 0.137 0.006 0.000 0.143 169 0.153 0.006 0.000 0.159 170 0.154 0.006 0.000 0.161 171 0.154 0.006 0.000 0.161 172 0.144 0.006 0.000 0.150 173 0.155 0.006 0.000 0.162 174 0.156 0.006 0.000 0.162 175 0.149 0.006 0.000 0.155 176 0.132 0.006 0.000 0.138 177 0.149 0.006 0.000 0.156 178 0.154 0.006 0.000 0.161 179 0.154 0.006 0.000 0.161 180 0.158 0.006 0.000 0.164 181 0.155 0.006 0.000 0.162 182 0.154 0.006 0.000 0.161 183 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 0.140 0.006 0.000 0.146 188 0.140 0.006 0.000 0.146 189 0.147 0.006 0.000 0.153 190 0.147 0.006 0.000 0.153 191 0.143 0.006 0.000 0.149 192 0.143 0.006 0.000 0.149 193 0.151 0.006 0.000 0.158 194 0.151 0.006 0.000 0.158 195 0.153 0.006 0.000 0.159 196 0.153 0.006 0.000 0.159 197 0.142 0.006 0.000 0.149 198 0.142 0.006 0.000 0.149 199 0.150 0.006 0.000 0.156 200 0.150 0.006 0.000 0.156 201 0.150 0.006 0.000 0.156 202 0.150 0.006 0.000 0.156 203 0.150 0.006 0.000 0.156 204 0.150 0.006 0.000 0.156 205 0.149 0.006 0.000 0.155 206 0.149 0.006 0.000 0.155 207 0.154 0.006 0.000 0.160 208 0.154 0.006 0.000 0.160 209 0.144 0.006 0.000 0.150 210 0.144 0.006 0.000 0.150 211 0.149 0.006 0.000 0.156 212 0.149 0.006 0.000 0.156 213 0.145 0.006 0.000 0.152 214 0.145 0.006 0.000 0.152 215 0.148 0.006 0.000 0.154 216 0.148 0.006 0.000 0.154 217 0.138 0.006 0.000 0.144 218 0.138 0.006 0.000 0.144 219 0.149 0.006 0.000 0.155 220 0.149 0.006 0.000 0.155 221 0.151 0.006 0.000 0.158 222 0.151 0.006 0.000 0.158 223 0.145 0.006 0.000 0.151 224 0.142 0.006 0.000 0.149 225 0.151 0.006 0.000 0.158 226 0.153 0.006 0.000 0.160 227 0.150 0.006 0.000 0.156 228 0.152 0.006 0.000 0.158 229 2.024 5.965 0.148 8.137 230 2.048 6.035 0.248 8.330 231 2.059 6.067 0.297 8.423 232 2.059 6.067 0.297 8.423 233 2.032 6.008 0.204 8.243 234 2.035 6.014 0.210 8.259 235 2.041 6.033 0.253 8.327 236 2.059 6.068 0.300 8.427 237 2.041 5.992 0.180 8.213 238 2.052 6.048 0.257 8.357 239 2.049 6.055 0.282 8.386 240 2.049 6.055 0.282 8.386 241 2.038 6.003 0.204 8.245 242 2.038 6.003 0.204 8.245 243 2.041 6.039 0.254 8.334 244 2.041 6.039 0.254 8.334 245 1.319 2.844 0.003 4.166 246 1.319 2.847 0.003 4.169 247 1.318 2.850 0.002 4.171 248 1.318 2.850 0.002 4.171 249 1.318 2.855 0.003 4.177 250 1.320 2.836 0.002 4.159 251 1.318 2.854 0.003 4.175 252 1.318 2.852 0.003 4.172 253 1.319 2.840 0.002 4.160 254 1.318 2.839 0.002 4.159 255 1.317 2.858 0.003 4.178 256 1.317 2.858 0.003 4.178 257 1.319 2.842 0.002 4.164 258 1.319 2.842 0.002 4.164 259 1.317 2.855 0.003 4.175 260 1.317 2.855 0.003 4.175 -------------------------------------------------- tot 222.99 496.91 22.67 742.58 total amount of memory used by VASP MPI-rank0 561400. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 93160. kBytes fftplans : 47010. kBytes grid : 230254. kBytes one-center: 2109. kBytes wavefun : 158867. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 77568.031 User time (sec): 73113.863 System time (sec): 4454.164 Elapsed time (sec): 77784.793 Maximum memory used (kb): 859780. Average memory used (kb): N/A Minor page faults: 35126920 Major page faults: 0 Voluntary context switches: 120444