vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.05.22 21:15:06 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_two_S_0.05_D2_normal_700_real_211_e4 PREC = Normal ENCUT = 700 IBRION = 2 NSW = 800 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.050000000000000003 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 1.14 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.417 28.265 0.11E-03 0.54E-04 0.14E-06 0 9 13.417 10.429 0.91E-04 0.37E-04 0.11E-06 1 9 13.417 13.073 0.20E-03 0.32E-03 0.97E-07 1 9 13.417 9.625 0.16E-03 0.26E-03 0.80E-07 2 8 13.417 4.652 0.41E-03 0.26E-03 0.86E-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 1.07 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 187.594 0.30E-03 0.16E-03 0.81E-07 0 9 13.493 164.243 0.29E-03 0.16E-03 0.81E-07 1 8 13.493 67.533 0.16E-03 0.18E-03 0.16E-06 1 8 13.493 50.729 0.16E-03 0.18E-03 0.15E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 13.37, 26.98] = [ 50.04,203.89] Ry Optimized for a Real-space Cutoff 0.98 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 13.368 20.381 0.45E-03 0.56E-03 0.97E-07 0 8 13.368 15.268 0.48E-03 0.61E-03 0.10E-06 1 7 13.368 5.964 0.33E-03 0.59E-03 0.95E-07 1 7 13.368 5.382 0.27E-03 0.50E-03 0.84E-07 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 0.93 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 13.340 19.460 0.47E-03 0.72E-04 0.17E-06 0 7 13.340 12.209 0.45E-03 0.63E-04 0.16E-06 1 7 13.340 4.655 0.21E-03 0.61E-03 0.12E-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 1.28 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 13.489 11.234 0.33E-04 0.25E-04 0.63E-07 0 10 13.489 12.505 0.56E-04 0.48E-04 0.13E-06 1 10 13.489 167.359 0.44E-03 0.13E-02 0.17E-05 1 10 13.489 168.875 0.44E-03 0.13E-02 0.18E-05 2 9 13.489 3.435 0.16E-03 0.58E-04 0.54E-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 1.07 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 168.010 0.26E-03 0.15E-03 0.76E-07 0 9 13.493 164.674 0.26E-03 0.15E-03 0.74E-07 1 8 13.493 69.222 0.16E-03 0.18E-03 0.16E-06 1 8 13.493 56.786 0.16E-03 0.18E-03 0.16E-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_two_S_0.05_D2_normal_700_rea positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.750 0.500 0.516- 117 2.02 116 2.02 39 2.09 40 2.09 92 2.09 93 2.09 235 4.04 2 0.250 0.000 0.516- 49 2.07 112 2.07 41 2.08 42 2.08 97 2.08 96 2.08 236 3.93 3 0.496 0.250 0.517- 80 2.02 50 2.07 35 2.07 128 2.09 43 2.12 88 2.14 239 4.02 4 0.496 0.750 0.517- 81 2.02 51 2.07 36 2.07 129 2.09 44 2.12 89 2.14 240 4.02 5 0.938 0.750 0.086- 77 2.04 135 2.04 121 2.08 71 2.08 66 2.10 231 3.70 242 3.70 6 0.938 0.250 0.086- 78 2.04 134 2.04 120 2.08 72 2.08 67 2.10 232 3.70 241 3.70 7 0.129 0.750 0.229- 82 2.02 73 2.07 56 2.07 130 2.09 64 2.12 90 2.14 243 4.02 8 0.129 0.250 0.229- 83 2.02 74 2.07 57 2.07 131 2.09 65 2.12 91 2.14 244 4.02 9 0.875 0.000 0.230- 114 2.02 115 2.02 60 2.09 61 2.09 94 2.09 95 2.09 233 4.04 234 4.04 10 0.375 0.500 0.230- 70 2.07 113 2.07 62 2.08 63 2.08 99 2.08 98 2.08 230 3.93 238 3.93 11 0.812 0.250 0.373- 132 2.04 137 2.04 118 2.08 123 2.08 104 2.10 107 2.10 239 3.70 244 3.70 12 0.812 0.750 0.373- 133 2.04 136 2.04 119 2.08 122 2.08 105 2.10 106 2.10 240 3.70 243 3.70 13 0.004 0.250 0.515- 33 2.02 124 2.07 84 2.07 52 2.09 100 2.12 37 2.14 14 0.004 0.750 0.515- 34 2.02 125 2.07 85 2.07 53 2.09 101 2.12 38 2.14 15 0.621 0.750 0.231- 54 2.02 126 2.07 86 2.07 75 2.09 102 2.12 58 2.14 231 4.02 16 0.621 0.250 0.231- 55 2.02 127 2.07 87 2.07 76 2.09 103 2.12 59 2.14 232 4.02 17 0.744 0.329 0.571- 35 1.48 37 1.48 45 1.49 39 1.50 18 0.744 0.671 0.571- 36 1.48 38 1.48 46 1.49 40 1.50 19 0.238 0.171 0.572- 47 1.47 33 1.48 43 1.50 41 1.51 20 0.238 0.829 0.572- 48 1.47 34 1.48 44 1.50 42 1.51 21 0.881 0.829 0.175- 56 1.48 58 1.48 66 1.49 60 1.50 231 3.49 233 3.57 22 0.881 0.171 0.175- 57 1.48 59 1.48 67 1.49 61 1.50 232 3.49 233 3.57 23 0.387 0.671 0.174- 68 1.47 54 1.48 64 1.50 62 1.51 230 3.45 231 3.47 24 0.387 0.329 0.174- 69 1.47 55 1.48 65 1.50 63 1.51 230 3.45 232 3.47 25 0.756 0.329 0.461- 84 1.48 88 1.48 104 1.49 92 1.50 239 3.49 235 3.57 26 0.756 0.671 0.461- 85 1.48 89 1.48 105 1.49 93 1.50 240 3.49 235 3.57 27 0.869 0.829 0.285- 86 1.48 90 1.48 106 1.49 94 1.50 243 3.49 234 3.57 28 0.869 0.171 0.285- 87 1.48 91 1.48 107 1.49 95 1.50 244 3.49 234 3.57 29 0.262 0.171 0.460- 108 1.47 80 1.48 100 1.50 96 1.51 236 3.45 239 3.47 30 0.262 0.829 0.460- 109 1.47 81 1.48 101 1.50 97 1.51 236 3.45 240 3.47 31 0.363 0.671 0.286- 110 1.47 82 1.48 102 1.50 98 1.51 238 3.45 243 3.47 32 0.363 0.329 0.286- 111 1.47 83 1.48 103 1.50 99 1.51 238 3.45 244 3.47 33 0.153 0.240 0.556- 19 1.48 13 2.02 34 0.153 0.760 0.556- 20 1.48 14 2.02 35 0.657 0.260 0.557- 17 1.48 3 2.07 36 0.657 0.740 0.557- 18 1.48 4 2.07 37 0.890 0.317 0.558- 17 1.48 13 2.14 38 0.890 0.683 0.558- 18 1.48 14 2.14 39 0.688 0.411 0.557- 17 1.50 1 2.09 40 0.688 0.589 0.557- 18 1.50 1 2.09 41 0.184 0.090 0.556- 19 1.51 2 2.08 42 0.184 0.910 0.556- 20 1.51 2 2.08 43 0.387 0.184 0.560- 19 1.50 3 2.12 44 0.387 0.816 0.560- 20 1.50 4 2.12 45 0.737 0.333 0.614- 17 1.49 46 0.737 0.667 0.614- 18 1.49 47 0.223 0.168 0.615- 19 1.47 48 0.223 0.832 0.615- 20 1.47 49 0.444 0.000 0.542- 142 0.98 141 0.98 2 2.07 50 0.420 0.364 0.536- 145 0.99 143 1.00 3 2.07 51 0.420 0.636 0.536- 146 0.99 144 1.00 4 2.07 52 0.914 0.138 0.532- 149 0.98 147 0.98 13 2.09 53 0.914 0.862 0.532- 150 0.98 148 0.98 14 2.09 54 0.472 0.740 0.190- 23 1.48 15 2.02 231 2.90 55 0.472 0.260 0.190- 24 1.48 16 2.02 232 2.90 56 0.968 0.760 0.189- 21 1.48 7 2.07 57 0.968 0.240 0.189- 22 1.48 8 2.07 58 0.735 0.817 0.187- 21 1.48 15 2.14 231 2.82 59 0.735 0.183 0.187- 22 1.48 16 2.14 232 2.82 60 0.937 0.911 0.189- 21 1.50 9 2.09 233 2.91 61 0.937 0.089 0.189- 22 1.50 9 2.09 233 2.91 62 0.441 0.590 0.190- 23 1.51 10 2.08 230 2.86 63 0.441 0.410 0.190- 24 1.51 10 2.08 230 2.86 64 0.238 0.684 0.185- 23 1.50 7 2.12 65 0.238 0.316 0.185- 24 1.50 8 2.12 66 0.888 0.833 0.131- 21 1.49 5 2.10 233 2.94 231 3.00 67 0.888 0.167 0.131- 22 1.49 6 2.10 233 2.94 232 3.00 68 0.402 0.668 0.131- 23 1.47 230 2.85 242 2.86 231 2.87 69 0.402 0.332 0.131- 24 1.47 230 2.85 241 2.86 232 2.87 70 0.181 0.500 0.203- 152 0.98 151 0.98 10 2.07 71 0.783 0.671 0.107- 155 0.99 153 1.00 5 2.08 231 2.94 72 0.783 0.329 0.107- 156 0.99 154 1.00 6 2.08 232 2.94 73 0.205 0.864 0.210- 159 0.99 157 1.00 7 2.07 74 0.205 0.136 0.210- 160 0.99 158 1.00 8 2.07 75 0.711 0.638 0.213- 163 0.98 161 0.98 15 2.09 76 0.711 0.362 0.213- 164 0.98 162 0.98 16 2.09 77 0.085 0.686 0.117- 167 0.98 165 0.99 5 2.04 242 2.92 78 0.085 0.314 0.117- 168 0.98 166 0.99 6 2.04 241 2.92 79 0.301 0.500 0.033- 170 0.98 169 1.00 241 3.18 242 3.18 80 0.347 0.240 0.476- 29 1.48 3 2.02 239 2.90 81 0.347 0.760 0.476- 30 1.48 4 2.02 240 2.90 82 0.278 0.740 0.270- 31 1.48 7 2.02 243 2.90 83 0.278 0.260 0.270- 32 1.48 8 2.02 244 2.90 84 0.843 0.260 0.475- 25 1.48 13 2.07 85 0.843 0.740 0.475- 26 1.48 14 2.07 86 0.782 0.760 0.270- 27 1.48 15 2.07 87 0.782 0.240 0.270- 28 1.48 16 2.07 88 0.610 0.317 0.474- 25 1.48 3 2.14 239 2.82 89 0.610 0.683 0.474- 26 1.48 4 2.14 240 2.82 90 0.015 0.817 0.272- 27 1.48 7 2.14 243 2.82 91 0.015 0.183 0.272- 28 1.48 8 2.14 244 2.82 92 0.812 0.411 0.476- 25 1.50 1 2.09 235 2.91 93 0.812 0.589 0.476- 26 1.50 1 2.09 235 2.91 94 0.813 0.911 0.270- 27 1.50 9 2.09 234 2.91 95 0.813 0.089 0.270- 28 1.50 9 2.09 234 2.91 96 0.316 0.090 0.477- 29 1.51 2 2.08 236 2.86 97 0.316 0.910 0.477- 30 1.51 2 2.08 236 2.86 98 0.309 0.590 0.269- 31 1.51 10 2.08 238 2.86 99 0.309 0.410 0.269- 32 1.51 10 2.08 238 2.86 100 0.113 0.184 0.472- 29 1.50 13 2.12 101 0.113 0.816 0.472- 30 1.50 14 2.12 102 0.512 0.684 0.274- 31 1.50 15 2.12 103 0.512 0.316 0.274- 32 1.50 16 2.12 104 0.763 0.333 0.418- 25 1.49 11 2.10 235 2.94 239 3.00 105 0.763 0.667 0.418- 26 1.49 12 2.10 235 2.94 240 3.00 106 0.862 0.833 0.328- 27 1.49 12 2.10 234 2.94 243 3.00 107 0.862 0.167 0.328- 28 1.49 11 2.10 234 2.94 244 3.00 108 0.277 0.168 0.418- 29 1.47 236 2.85 244 2.86 239 2.87 109 0.277 0.832 0.418- 30 1.47 236 2.85 243 2.86 240 2.87 110 0.348 0.668 0.328- 31 1.47 238 2.85 240 2.86 243 2.87 111 0.348 0.332 0.328- 32 1.47 238 2.85 239 2.86 244 2.87 112 0.056 0.000 0.490- 173 0.98 171 0.98 2 2.07 113 0.569 0.500 0.256- 174 0.98 172 0.98 10 2.07 114 0.678 0.000 0.209- 179 0.98 175 1.00 9 2.02 115 0.072 0.000 0.250- 180 0.98 176 1.00 9 2.02 116 0.553 0.500 0.496- 181 0.98 177 1.00 1 2.02 117 0.947 0.500 0.537- 182 0.98 178 1.00 1 2.02 118 0.658 0.171 0.394- 189 0.99 183 1.00 11 2.08 239 2.94 119 0.658 0.829 0.394- 190 0.99 184 1.00 12 2.08 240 2.94 120 0.092 0.171 0.066- 191 0.99 185 1.00 6 2.08 241 2.94 121 0.092 0.829 0.066- 192 0.99 186 1.00 5 2.08 242 2.94 122 0.967 0.671 0.352- 193 0.99 187 1.00 12 2.08 243 2.94 123 0.967 0.329 0.352- 194 0.99 188 1.00 11 2.08 244 2.94 124 0.080 0.364 0.496- 199 0.99 195 1.00 13 2.07 125 0.080 0.636 0.496- 200 0.99 196 1.00 14 2.07 126 0.545 0.864 0.250- 201 0.99 197 1.00 15 2.07 127 0.545 0.136 0.250- 202 0.99 198 1.00 16 2.07 128 0.586 0.138 0.500- 207 0.98 203 0.98 3 2.09 129 0.586 0.862 0.500- 208 0.98 204 0.98 4 2.09 130 0.039 0.638 0.246- 209 0.98 205 0.98 7 2.09 131 0.039 0.362 0.246- 210 0.98 206 0.98 8 2.09 132 0.960 0.186 0.403- 217 0.98 211 0.99 11 2.04 244 2.92 133 0.960 0.814 0.403- 218 0.98 212 0.99 12 2.04 243 2.92 134 0.790 0.186 0.056- 219 0.98 213 0.99 6 2.04 232 2.92 135 0.790 0.814 0.056- 220 0.98 214 0.99 5 2.04 231 2.92 136 0.665 0.686 0.342- 221 0.98 215 0.99 12 2.04 240 2.92 137 0.665 0.314 0.342- 222 0.98 216 0.99 11 2.04 239 2.92 138 0.574 0.000 0.140- 226 0.98 223 1.00 231 3.18 232 3.18 139 0.176 0.000 0.320- 227 0.98 224 1.00 243 3.18 244 3.18 140 0.449 0.500 0.426- 228 0.98 225 1.00 239 3.18 240 3.18 141 0.452 0.000 0.571- 49 0.98 142 0.538 0.000 0.532- 49 0.98 143 0.367 0.362 0.561- 50 1.00 144 0.367 0.638 0.561- 51 1.00 145 0.508 0.391 0.543- 50 0.99 146 0.508 0.609 0.543- 51 0.99 147 0.832 0.136 0.549- 52 0.98 148 0.832 0.864 0.549- 53 0.98 149 0.987 0.106 0.545- 52 0.98 150 0.987 0.894 0.545- 53 0.98 151 0.173 0.500 0.175- 70 0.98 152 0.087 0.500 0.214- 70 0.98 153 0.714 0.653 0.087- 71 1.00 154 0.714 0.347 0.087- 72 1.00 155 0.800 0.621 0.123- 71 0.99 156 0.800 0.379 0.123- 72 0.99 157 0.258 0.862 0.185- 73 1.00 158 0.258 0.138 0.185- 74 1.00 159 0.117 0.891 0.202- 73 0.99 160 0.117 0.109 0.202- 74 0.99 161 0.793 0.636 0.196- 75 0.98 162 0.793 0.364 0.196- 76 0.98 163 0.638 0.606 0.201- 75 0.98 164 0.638 0.394 0.201- 76 0.98 165 0.095 0.625 0.114- 77 0.99 166 0.095 0.375 0.114- 78 0.99 167 0.125 0.699 0.142- 77 0.98 168 0.125 0.301 0.142- 78 0.98 169 0.259 0.500 0.060- 79 1.00 170 0.403 0.500 0.035- 79 0.98 171 0.048 0.000 0.462- 112 0.98 172 0.577 0.500 0.284- 113 0.98 173 0.962 0.000 0.500- 112 0.98 174 0.663 0.500 0.245- 113 0.98 175 0.648 0.000 0.181- 114 1.00 176 0.102 0.000 0.278- 115 1.00 177 0.523 0.500 0.468- 116 1.00 178 0.977 0.500 0.564- 117 1.00 179 0.591 0.000 0.224- 114 0.98 180 0.159 0.000 0.235- 115 0.98 181 0.466 0.500 0.510- 116 0.98 182 0.034 0.500 0.522- 117 0.98 183 0.589 0.153 0.374- 118 1.00 184 0.589 0.847 0.374- 119 1.00 185 0.161 0.153 0.085- 120 1.00 186 0.161 0.847 0.085- 121 1.00 187 0.036 0.653 0.372- 122 1.00 188 0.036 0.347 0.372- 123 1.00 189 0.675 0.121 0.410- 118 0.99 190 0.675 0.879 0.410- 119 0.99 191 0.075 0.121 0.050- 120 0.99 192 0.075 0.879 0.050- 121 0.99 193 0.950 0.621 0.336- 122 0.99 194 0.950 0.379 0.336- 123 0.99 195 0.133 0.362 0.472- 124 1.00 196 0.133 0.638 0.472- 125 1.00 197 0.492 0.862 0.274- 126 1.00 198 0.492 0.138 0.274- 127 1.00 199 0.992 0.391 0.489- 124 0.99 200 0.992 0.609 0.489- 125 0.99 201 0.633 0.891 0.257- 126 0.99 202 0.633 0.109 0.257- 127 0.99 203 0.668 0.136 0.483- 128 0.98 204 0.668 0.864 0.483- 129 0.98 205 0.957 0.636 0.263- 130 0.98 206 0.957 0.364 0.263- 131 0.98 207 0.513 0.106 0.487- 128 0.98 208 0.513 0.894 0.487- 129 0.98 209 0.112 0.606 0.259- 130 0.98 210 0.112 0.394 0.259- 131 0.98 211 0.970 0.125 0.401- 132 0.99 212 0.970 0.875 0.401- 133 0.99 213 0.780 0.125 0.058- 134 0.99 214 0.780 0.875 0.058- 135 0.99 215 0.655 0.625 0.345- 136 0.99 216 0.655 0.375 0.345- 137 0.99 217 0.000 0.199 0.429- 132 0.98 218 0.000 0.801 0.429- 133 0.98 219 0.750 0.199 0.030- 134 0.98 220 0.750 0.801 0.030- 135 0.98 221 0.625 0.699 0.317- 136 0.98 222 0.625 0.301 0.317- 137 0.98 223 0.616 0.000 0.113- 138 1.00 224 0.134 0.000 0.346- 139 1.00 225 0.491 0.500 0.400- 140 1.00 226 0.472 0.000 0.138- 138 0.98 227 0.278 0.000 0.322- 139 0.98 228 0.347 0.500 0.424- 140 0.98 229 0.871 0.500 0.055- 257 3.27 258 3.27 246 3.30 245 3.33 230 4.30 230 0.490 0.500 0.120- 68 2.85 69 2.85 62 2.86 63 2.86 246 3.14 257 3.21 258 3.21 245 3.24 23 3.45 24 3.45 10 3.93 241 4.26 242 4.26 229 4.30 231 0.582 0.807 0.118- 58 2.82 68 2.87 54 2.90 135 2.92 71 2.94 66 3.00 247 3.12 138 3.18 23 3.47 21 3.49 5 3.70 242 3.97 15 4.02 237 4.26 232 0.582 0.193 0.118- 59 2.82 69 2.87 55 2.90 134 2.92 72 2.94 67 3.00 248 3.12 138 3.18 24 3.47 22 3.49 6 3.70 241 3.97 16 4.02 237 4.26 233 0.004 0.000 0.118- 60 2.91 61 2.91 66 2.94 67 2.94 247 3.27 248 3.27 253 3.30 250 3.33 21 3.57 22 3.57 9 4.04 237 4.30 234 0.746 0.000 0.341- 94 2.91 95 2.91 106 2.94 107 2.94 259 3.27 260 3.27 252 3.30 249 3.33 27 3.57 28 3.57 9 4.04 236 4.30 235 0.879 0.500 0.405- 92 2.91 93 2.91 104 2.94 105 2.94 255 3.27 256 3.27 254 3.30 251 3.33 25 3.57 26 3.57 1 4.04 238 4.30 236 0.365 0.000 0.407- 108 2.85 109 2.85 96 2.86 97 2.86 252 3.14 259 3.21 260 3.21 249 3.24 29 3.45 30 3.45 2 3.93 243 4.26 244 4.26 234 4.30 237 0.385 0.000 0.053- 253 3.14 248 3.21 247 3.21 250 3.24 231 4.26 232 4.26 233 4.30 238 0.260 0.500 0.339- 110 2.85 111 2.85 98 2.86 99 2.86 254 3.14 255 3.21 256 3.21 251 3.24 31 3.45 32 3.45 10 3.93 239 4.26 240 4.26 235 4.30 239 0.457 0.307 0.404- 88 2.82 111 2.86 108 2.87 80 2.90 137 2.92 118 2.94 104 3.00 255 3.12 140 3.18 29 3.47 25 3.49 11 3.70 244 3.97 3 4.02 238 4.26 240 0.457 0.693 0.404- 89 2.82 110 2.86 109 2.87 81 2.90 136 2.92 119 2.94 105 3.00 256 3.12 140 3.18 30 3.47 26 3.49 12 3.70 243 3.97 4 4.02 238 4.26 241 0.293 0.307 0.055- 69 2.86 78 2.92 120 2.94 257 3.12 79 3.18 6 3.70 232 3.97 230 4.26 242 0.293 0.693 0.055- 68 2.86 77 2.92 121 2.94 258 3.12 79 3.18 5 3.70 231 3.97 230 4.26 243 0.168 0.807 0.342- 90 2.82 109 2.86 110 2.87 82 2.90 133 2.92 122 2.94 106 3.00 259 3.12 139 3.18 31 3.47 27 3.49 12 3.70 240 3.97 7 4.02 236 4.26 244 0.168 0.193 0.342- 91 2.82 108 2.86 111 2.87 83 2.90 132 2.92 123 2.94 107 3.00 260 3.12 139 3.18 32 3.47 28 3.49 11 3.70 239 3.97 8 4.02 236 4.26 245 0.154 0.500 0.110- 230 3.24 229 3.33 246 0.801 0.500 0.148- 230 3.14 229 3.30 247 0.288 0.889 0.125- 231 3.12 237 3.21 233 3.27 248 0.288 0.111 0.125- 232 3.12 237 3.21 233 3.27 249 0.029 0.000 0.397- 236 3.24 234 3.33 250 0.721 0.000 0.062- 237 3.24 233 3.33 251 0.596 0.500 0.349- 238 3.24 235 3.33 252 0.676 0.000 0.435- 236 3.14 234 3.30 253 0.074 0.000 0.025- 237 3.14 233 3.30 254 0.949 0.500 0.311- 238 3.14 235 3.30 255 0.163 0.389 0.411- 239 3.12 238 3.21 235 3.27 256 0.163 0.611 0.411- 240 3.12 238 3.21 235 3.27 257 0.587 0.389 0.048- 241 3.12 230 3.21 229 3.27 258 0.587 0.611 0.048- 242 3.12 230 3.21 229 3.27 259 0.462 0.889 0.334- 243 3.12 236 3.21 234 3.27 260 0.462 0.111 0.334- 244 3.12 236 3.21 234 3.27 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) 0.750000000 0.500000000 0.516149280 0.250000000 0.000000000 0.516149280 0.496049980 0.250200560 0.517090940 0.496049980 0.749799440 0.517090940 0.937500000 0.750000000 0.086387320 0.937500000 0.250000000 0.086387320 0.128950020 0.750200560 0.228699640 0.128950020 0.249799440 0.228699640 0.875000000 0.000000000 0.229641300 0.375000000 0.500000000 0.229641300 0.812500000 0.250000000 0.372895290 0.812500000 0.750000000 0.372895290 0.003950020 0.250200560 0.515207610 0.003950020 0.749799440 0.515207610 0.621049980 0.750200560 0.230582970 0.621049980 0.249799440 0.230582970 0.743969120 0.328855140 0.571255300 0.743969120 0.671144860 0.571255300 0.237849020 0.171077060 0.572069890 0.237849020 0.828922940 0.572069890 0.881030880 0.828855140 0.174535280 0.881030880 0.171144860 0.174535280 0.387150980 0.671077060 0.173720690 0.387150980 0.328922940 0.173720690 0.756030880 0.328855140 0.461043260 0.756030880 0.671144860 0.461043260 0.868969120 0.828855140 0.284747320 0.868969120 0.171144860 0.284747320 0.262150980 0.171077060 0.460228660 0.262150980 0.828922940 0.460228660 0.362849020 0.671077060 0.285561920 0.362849020 0.328922940 0.285561920 0.153221790 0.240357170 0.556242170 0.153221790 0.759642830 0.556242170 0.656749400 0.259698550 0.556935490 0.656749400 0.740301450 0.556935490 0.889977560 0.317473710 0.558344390 0.889977560 0.682526290 0.558344390 0.687889150 0.410532350 0.556731580 0.687889150 0.589467650 0.556731580 0.184329460 0.090125890 0.555584160 0.184329460 0.909874110 0.555584160 0.386753370 0.183611640 0.560447870 0.386753370 0.816388360 0.560447870 0.737097070 0.333272600 0.614447550 0.737097070 0.666727400 0.614447550 0.222963520 0.167740110 0.614551890 0.222963520 0.832259890 0.614551890 0.443767120 0.000000000 0.542400460 0.420092430 0.363829300 0.536018910 0.420092430 0.636170700 0.536018910 0.913701400 0.137808180 0.532300730 0.913701400 0.862191820 0.532300730 0.471778210 0.740357170 0.189548410 0.471778210 0.259642830 0.189548410 0.968250600 0.759698550 0.188855090 0.968250600 0.240301450 0.188855090 0.735022440 0.817473710 0.187446190 0.735022440 0.182526290 0.187446190 0.937110850 0.910532350 0.189059000 0.937110850 0.089467650 0.189059000 0.440670540 0.590125890 0.190206420 0.440670540 0.409874110 0.190206420 0.238246630 0.683611640 0.185342710 0.238246630 0.316388360 0.185342710 0.887902930 0.833272600 0.131343030 0.887902930 0.166727400 0.131343030 0.402036480 0.667740110 0.131238690 0.402036480 0.332259890 0.131238690 0.181232880 0.500000000 0.203390120 0.783005950 0.671202390 0.107254100 0.783005950 0.328797610 0.107254100 0.204907570 0.863829300 0.209771670 0.204907570 0.136170700 0.209771670 0.711298600 0.637808180 0.213489850 0.711298600 0.362191820 0.213489850 0.085480540 0.686458910 0.116813880 0.085480540 0.313541090 0.116813880 0.301354510 0.500000000 0.033144930 0.346778210 0.240357170 0.476056380 0.346778210 0.759642830 0.476056380 0.278221790 0.740357170 0.269734200 0.278221790 0.259642830 0.269734200 0.843250600 0.259698550 0.475363070 0.843250600 0.740301450 0.475363070 0.781749400 0.759698550 0.270427510 0.781749400 0.240301450 0.270427510 0.610022440 0.317473710 0.473954170 0.610022440 0.682526290 0.473954170 0.014977560 0.817473710 0.271836410 0.014977560 0.182526290 0.271836410 0.812110850 0.410532350 0.475566970 0.812110850 0.589467650 0.475566970 0.812889150 0.910532350 0.270223610 0.812889150 0.089467650 0.270223610 0.315670540 0.090125890 0.476714390 0.315670540 0.909874110 0.476714390 0.309329460 0.590125890 0.269076190 0.309329460 0.409874110 0.269076190 0.113246630 0.183611640 0.471850680 0.113246630 0.816388360 0.471850680 0.511753370 0.683611640 0.273939900 0.511753370 0.316388360 0.273939900 0.762902930 0.333272600 0.417851000 0.762902930 0.666727400 0.417851000 0.862097070 0.833272600 0.327939580 0.862097070 0.166727400 0.327939580 0.277036480 0.167740110 0.417746660 0.277036480 0.832259890 0.417746660 0.347963520 0.667740110 0.328043920 0.347963520 0.332259890 0.328043920 0.056232880 0.000000000 0.489898090 0.568767120 0.500000000 0.255892490 0.677914880 0.000000000 0.209038110 0.072085120 0.000000000 0.250244500 0.552914880 0.500000000 0.495546080 0.947085120 0.500000000 0.536752470 0.658005950 0.171202390 0.393762070 0.658005950 0.828797610 0.393762070 0.091994050 0.171202390 0.065520540 0.091994050 0.828797610 0.065520540 0.966994050 0.671202390 0.352028510 0.966994050 0.328797610 0.352028510 0.079907570 0.363829300 0.496279640 0.079907570 0.636170700 0.496279640 0.545092430 0.863829300 0.249510940 0.545092430 0.136170700 0.249510940 0.586298600 0.137808180 0.499997820 0.586298600 0.862191820 0.499997820 0.038701400 0.637808180 0.245792760 0.038701400 0.362191820 0.245792760 0.960480540 0.186458910 0.403321850 0.960480540 0.813541090 0.403321850 0.789519460 0.186458910 0.055960760 0.789519460 0.813541090 0.055960760 0.664519460 0.686458910 0.342468730 0.664519460 0.313541090 0.342468730 0.573645490 0.000000000 0.139629710 0.176354510 0.000000000 0.319652900 0.448645490 0.500000000 0.426137680 0.452130120 0.000000000 0.570783300 0.538349340 0.000000000 0.531988750 0.366545440 0.361709210 0.560727060 0.366545440 0.638290790 0.560727060 0.508093350 0.391175810 0.543373620 0.508093350 0.608824190 0.543373620 0.831932600 0.136171400 0.549378020 0.831932600 0.863828600 0.549378020 0.987416080 0.105716950 0.545111550 0.987416080 0.894283050 0.545111550 0.172869880 0.500000000 0.175007280 0.086650660 0.500000000 0.213801830 0.714137460 0.652908630 0.087283970 0.714137460 0.347091370 0.087283970 0.800203200 0.620872400 0.123159420 0.800203200 0.379127600 0.123159420 0.258454560 0.861709210 0.185063520 0.258454560 0.138290790 0.185063520 0.116906650 0.891175810 0.202416960 0.116906650 0.108824190 0.202416960 0.793067400 0.636171400 0.196412560 0.793067400 0.363828600 0.196412560 0.637583920 0.605716950 0.200679030 0.637583920 0.394283050 0.200679030 0.095168000 0.625306060 0.114340110 0.095168000 0.374693940 0.114340110 0.125139530 0.699067250 0.142395830 0.125139530 0.300932750 0.142395830 0.259443420 0.500000000 0.059625750 0.403156100 0.500000000 0.035191220 0.047869880 0.000000000 0.461515250 0.577130120 0.500000000 0.284275330 0.961650660 0.000000000 0.500309800 0.663349340 0.500000000 0.245480780 0.647903150 0.000000000 0.181412210 0.102096850 0.000000000 0.277870400 0.522903150 0.500000000 0.467920180 0.977096850 0.500000000 0.564378370 0.591208630 0.000000000 0.223916150 0.158791370 0.000000000 0.235366460 0.466208630 0.500000000 0.510424120 0.033791370 0.500000000 0.521874430 0.589137460 0.152908630 0.373791940 0.589137460 0.847091370 0.373791940 0.160862540 0.152908630 0.085490670 0.160862540 0.847091370 0.085490670 0.035862540 0.652908630 0.371998640 0.035862540 0.347091370 0.371998640 0.675203200 0.120872400 0.409667390 0.675203200 0.879127600 0.409667390 0.074796800 0.120872400 0.049615220 0.074796800 0.879127600 0.049615220 0.949796800 0.620872400 0.336123190 0.949796800 0.379127600 0.336123190 0.133454560 0.361709210 0.471571490 0.133454560 0.638290790 0.471571490 0.491545440 0.861709210 0.274219090 0.491545440 0.138290790 0.274219090 0.991906650 0.391175810 0.488924930 0.991906650 0.608824190 0.488924930 0.633093350 0.891175810 0.256865650 0.633093350 0.108824190 0.256865650 0.668067400 0.136171400 0.482920530 0.668067400 0.863828600 0.482920530 0.956932600 0.636171400 0.262870050 0.956932600 0.363828600 0.262870050 0.512583920 0.105716950 0.487187000 0.512583920 0.894283050 0.487187000 0.112416080 0.605716950 0.258603580 0.112416080 0.394283050 0.258603580 0.970168000 0.125306060 0.400848080 0.970168000 0.874693940 0.400848080 0.779832000 0.125306060 0.058434530 0.779832000 0.874693940 0.058434530 0.654832000 0.625306060 0.344942500 0.654832000 0.374693940 0.344942500 0.000139530 0.199067250 0.428903800 0.000139530 0.800932750 0.428903800 0.749860470 0.199067250 0.030378810 0.749860470 0.800932750 0.030378810 0.624860470 0.699067250 0.316886780 0.624860470 0.300932750 0.316886780 0.615556580 0.000000000 0.113148880 0.134443420 0.000000000 0.346133720 0.490556580 0.500000000 0.399656860 0.471843900 0.000000000 0.137583420 0.278156100 0.000000000 0.321699190 0.346843900 0.500000000 0.424091390 0.870975690 0.500000000 0.054583760 0.489779100 0.500000000 0.120189930 0.582097000 0.807465180 0.117690080 0.582097000 0.192534820 0.117690080 0.004024310 0.000000000 0.118190880 0.745975690 0.000000000 0.341091730 0.879024310 0.500000000 0.404698850 0.364779100 0.000000000 0.406697900 0.385220900 0.000000000 0.052584710 0.260220900 0.500000000 0.339092680 0.457097000 0.307465180 0.404198060 0.457097000 0.692534820 0.404198060 0.292903000 0.307465180 0.055084550 0.292903000 0.692534820 0.055084550 0.167903000 0.807465180 0.341592520 0.167903000 0.192534820 0.341592520 0.153838280 0.500000000 0.110302500 0.800552110 0.500000000 0.148219420 0.287615730 0.888710210 0.124889850 0.287615730 0.111289790 0.124889850 0.028838280 0.000000000 0.396810470 0.721161720 0.000000000 0.062472140 0.596161720 0.500000000 0.348980110 0.675552110 0.000000000 0.434727390 0.074447890 0.000000000 0.024555220 0.949447890 0.500000000 0.311063190 0.162615730 0.388710210 0.411397820 0.162615730 0.611289790 0.411397820 0.587384270 0.388710210 0.047884790 0.587384270 0.611289790 0.047884790 0.462384270 0.888710210 0.334392760 0.462384270 0.111289790 0.334392760 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 = 2628 max aug-charges IRDMAX= 13748 dimension x,y,z NGX = 64 NGY = 108 NGZ = 224 dimension x,y,z NGXF= 128 NGYF= 216 NGZF= 448 support grid NGXF= 128 NGYF= 216 NGZF= 448 ions per type = 16 16 108 88 16 16 NGX,Y,Z is equivalent to a cutoff of 11.08, 11.18, 10.79 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.16, 22.37, 21.59 a.u. SYSTEM = kainite_100_two_S_0.05_D2_normal_700_rea POSCAR = kainite_100_two_S_0.05_D2_normal_700_rea Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal 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-03 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 = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 -0.00050 Ionic relaxation EDIFFG = -.5E-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-07 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) 0.75000000 0.50000000 0.51614928 0.25000000 0.00000000 0.51614928 0.49604998 0.25020056 0.51709094 0.49604998 0.74979944 0.51709094 0.93750000 0.75000000 0.08638732 0.93750000 0.25000000 0.08638732 0.12895002 0.75020056 0.22869964 0.12895002 0.24979944 0.22869964 0.87500000 0.00000000 0.22964130 0.37500000 0.50000000 0.22964130 0.81250000 0.25000000 0.37289529 0.81250000 0.75000000 0.37289529 0.00395002 0.25020056 0.51520761 0.00395002 0.74979944 0.51520761 0.62104998 0.75020056 0.23058297 0.62104998 0.24979944 0.23058297 0.74396912 0.32885514 0.57125530 0.74396912 0.67114486 0.57125530 0.23784902 0.17107706 0.57206989 0.23784902 0.82892294 0.57206989 0.88103088 0.82885514 0.17453528 0.88103088 0.17114486 0.17453528 0.38715098 0.67107706 0.17372069 0.38715098 0.32892294 0.17372069 0.75603088 0.32885514 0.46104326 0.75603088 0.67114486 0.46104326 0.86896912 0.82885514 0.28474732 0.86896912 0.17114486 0.28474732 0.26215098 0.17107706 0.46022866 0.26215098 0.82892294 0.46022866 0.36284902 0.67107706 0.28556192 0.36284902 0.32892294 0.28556192 0.15322179 0.24035717 0.55624217 0.15322179 0.75964283 0.55624217 0.65674940 0.25969855 0.55693549 0.65674940 0.74030145 0.55693549 0.88997756 0.31747371 0.55834439 0.88997756 0.68252629 0.55834439 0.68788915 0.41053235 0.55673158 0.68788915 0.58946765 0.55673158 0.18432946 0.09012589 0.55558416 0.18432946 0.90987411 0.55558416 0.38675337 0.18361164 0.56044787 0.38675337 0.81638836 0.56044787 0.73709707 0.33327260 0.61444755 0.73709707 0.66672740 0.61444755 0.22296352 0.16774011 0.61455189 0.22296352 0.83225989 0.61455189 0.44376712 0.00000000 0.54240046 0.42009243 0.36382930 0.53601891 0.42009243 0.63617070 0.53601891 0.91370140 0.13780818 0.53230073 0.91370140 0.86219182 0.53230073 0.47177821 0.74035717 0.18954841 0.47177821 0.25964283 0.18954841 0.96825060 0.75969855 0.18885509 0.96825060 0.24030145 0.18885509 0.73502244 0.81747371 0.18744619 0.73502244 0.18252629 0.18744619 0.93711085 0.91053235 0.18905900 0.93711085 0.08946765 0.18905900 0.44067054 0.59012589 0.19020642 0.44067054 0.40987411 0.19020642 0.23824663 0.68361164 0.18534271 0.23824663 0.31638836 0.18534271 0.88790293 0.83327260 0.13134303 0.88790293 0.16672740 0.13134303 0.40203648 0.66774011 0.13123869 0.40203648 0.33225989 0.13123869 0.18123288 0.50000000 0.20339012 0.78300595 0.67120239 0.10725410 0.78300595 0.32879761 0.10725410 0.20490757 0.86382930 0.20977167 0.20490757 0.13617070 0.20977167 0.71129860 0.63780818 0.21348985 0.71129860 0.36219182 0.21348985 0.08548054 0.68645891 0.11681388 0.08548054 0.31354109 0.11681388 0.30135451 0.50000000 0.03314493 0.34677821 0.24035717 0.47605638 0.34677821 0.75964283 0.47605638 0.27822179 0.74035717 0.26973420 0.27822179 0.25964283 0.26973420 0.84325060 0.25969855 0.47536307 0.84325060 0.74030145 0.47536307 0.78174940 0.75969855 0.27042751 0.78174940 0.24030145 0.27042751 0.61002244 0.31747371 0.47395417 0.61002244 0.68252629 0.47395417 0.01497756 0.81747371 0.27183641 0.01497756 0.18252629 0.27183641 0.81211085 0.41053235 0.47556697 0.81211085 0.58946765 0.47556697 0.81288915 0.91053235 0.27022361 0.81288915 0.08946765 0.27022361 0.31567054 0.09012589 0.47671439 0.31567054 0.90987411 0.47671439 0.30932946 0.59012589 0.26907619 0.30932946 0.40987411 0.26907619 0.11324663 0.18361164 0.47185068 0.11324663 0.81638836 0.47185068 0.51175337 0.68361164 0.27393990 0.51175337 0.31638836 0.27393990 0.76290293 0.33327260 0.41785100 0.76290293 0.66672740 0.41785100 0.86209707 0.83327260 0.32793958 0.86209707 0.16672740 0.32793958 0.27703648 0.16774011 0.41774666 0.27703648 0.83225989 0.41774666 0.34796352 0.66774011 0.32804392 0.34796352 0.33225989 0.32804392 0.05623288 0.00000000 0.48989809 0.56876712 0.50000000 0.25589249 0.67791488 0.00000000 0.20903811 0.07208512 0.00000000 0.25024450 0.55291488 0.50000000 0.49554608 0.94708512 0.50000000 0.53675247 0.65800595 0.17120239 0.39376207 0.65800595 0.82879761 0.39376207 0.09199405 0.17120239 0.06552054 0.09199405 0.82879761 0.06552054 0.96699405 0.67120239 0.35202851 0.96699405 0.32879761 0.35202851 0.07990757 0.36382930 0.49627964 0.07990757 0.63617070 0.49627964 0.54509243 0.86382930 0.24951094 0.54509243 0.13617070 0.24951094 0.58629860 0.13780818 0.49999782 0.58629860 0.86219182 0.49999782 0.03870140 0.63780818 0.24579276 0.03870140 0.36219182 0.24579276 0.96048054 0.18645891 0.40332185 0.96048054 0.81354109 0.40332185 0.78951946 0.18645891 0.05596076 0.78951946 0.81354109 0.05596076 0.66451946 0.68645891 0.34246873 0.66451946 0.31354109 0.34246873 0.57364549 0.00000000 0.13962971 0.17635451 0.00000000 0.31965290 0.44864549 0.50000000 0.42613768 0.45213012 0.00000000 0.57078330 0.53834934 0.00000000 0.53198875 0.36654544 0.36170921 0.56072706 0.36654544 0.63829079 0.56072706 0.50809335 0.39117581 0.54337362 0.50809335 0.60882419 0.54337362 0.83193260 0.13617140 0.54937802 0.83193260 0.86382860 0.54937802 0.98741608 0.10571695 0.54511155 0.98741608 0.89428305 0.54511155 0.17286988 0.50000000 0.17500728 0.08665066 0.50000000 0.21380183 0.71413746 0.65290863 0.08728397 0.71413746 0.34709137 0.08728397 0.80020320 0.62087240 0.12315942 0.80020320 0.37912760 0.12315942 0.25845456 0.86170921 0.18506352 0.25845456 0.13829079 0.18506352 0.11690665 0.89117581 0.20241696 0.11690665 0.10882419 0.20241696 0.79306740 0.63617140 0.19641256 0.79306740 0.36382860 0.19641256 0.63758392 0.60571695 0.20067903 0.63758392 0.39428305 0.20067903 0.09516800 0.62530606 0.11434011 0.09516800 0.37469394 0.11434011 0.12513953 0.69906725 0.14239583 0.12513953 0.30093275 0.14239583 0.25944342 0.50000000 0.05962575 0.40315610 0.50000000 0.03519122 0.04786988 0.00000000 0.46151525 0.57713012 0.50000000 0.28427533 0.96165066 0.00000000 0.50030980 0.66334934 0.50000000 0.24548078 0.64790315 0.00000000 0.18141221 0.10209685 0.00000000 0.27787040 0.52290315 0.50000000 0.46792018 0.97709685 0.50000000 0.56437837 0.59120863 0.00000000 0.22391615 0.15879137 0.00000000 0.23536646 0.46620863 0.50000000 0.51042412 0.03379137 0.50000000 0.52187443 0.58913746 0.15290863 0.37379194 0.58913746 0.84709137 0.37379194 0.16086254 0.15290863 0.08549067 0.16086254 0.84709137 0.08549067 0.03586254 0.65290863 0.37199864 0.03586254 0.34709137 0.37199864 0.67520320 0.12087240 0.40966739 0.67520320 0.87912760 0.40966739 0.07479680 0.12087240 0.04961522 0.07479680 0.87912760 0.04961522 0.94979680 0.62087240 0.33612319 0.94979680 0.37912760 0.33612319 0.13345456 0.36170921 0.47157149 0.13345456 0.63829079 0.47157149 0.49154544 0.86170921 0.27421909 0.49154544 0.13829079 0.27421909 0.99190665 0.39117581 0.48892493 0.99190665 0.60882419 0.48892493 0.63309335 0.89117581 0.25686565 0.63309335 0.10882419 0.25686565 0.66806740 0.13617140 0.48292053 0.66806740 0.86382860 0.48292053 0.95693260 0.63617140 0.26287005 0.95693260 0.36382860 0.26287005 0.51258392 0.10571695 0.48718700 0.51258392 0.89428305 0.48718700 0.11241608 0.60571695 0.25860358 0.11241608 0.39428305 0.25860358 0.97016800 0.12530606 0.40084808 0.97016800 0.87469394 0.40084808 0.77983200 0.12530606 0.05843453 0.77983200 0.87469394 0.05843453 0.65483200 0.62530606 0.34494250 0.65483200 0.37469394 0.34494250 0.00013953 0.19906725 0.42890380 0.00013953 0.80093275 0.42890380 0.74986047 0.19906725 0.03037881 0.74986047 0.80093275 0.03037881 0.62486047 0.69906725 0.31688678 0.62486047 0.30093275 0.31688678 0.61555658 0.00000000 0.11314888 0.13444342 0.00000000 0.34613372 0.49055658 0.50000000 0.39965686 0.47184390 0.00000000 0.13758342 0.27815610 0.00000000 0.32169919 0.34684390 0.50000000 0.42409139 0.87097569 0.50000000 0.05458376 0.48977910 0.50000000 0.12018993 0.58209700 0.80746518 0.11769008 0.58209700 0.19253482 0.11769008 0.00402431 0.00000000 0.11819088 0.74597569 0.00000000 0.34109173 0.87902431 0.50000000 0.40469885 0.36477910 0.00000000 0.40669790 0.38522090 0.00000000 0.05258471 0.26022090 0.50000000 0.33909268 0.45709700 0.30746518 0.40419806 0.45709700 0.69253482 0.40419806 0.29290300 0.30746518 0.05508455 0.29290300 0.69253482 0.05508455 0.16790300 0.80746518 0.34159252 0.16790300 0.19253482 0.34159252 0.15383828 0.50000000 0.11030250 0.80055211 0.50000000 0.14821942 0.28761573 0.88871021 0.12488985 0.28761573 0.11128979 0.12488985 0.02883828 0.00000000 0.39681047 0.72116172 0.00000000 0.06247214 0.59616172 0.50000000 0.34898011 0.67555211 0.00000000 0.43472739 0.07444789 0.00000000 0.02455522 0.94944789 0.50000000 0.31106319 0.16261573 0.38871021 0.41139782 0.16261573 0.61128979 0.41139782 0.58738427 0.38871021 0.04788479 0.58738427 0.61128979 0.04788479 0.46238427 0.88871021 0.33439276 0.46238427 0.11128979 0.33439276 position of ions in cartesian coordinates (Angst): 7.20137250 8.02780000 17.80715016 2.40045750 0.00000000 17.80715016 4.76298758 4.01712011 17.83963743 4.76298758 12.03847989 17.83963743 9.00171562 12.04170000 2.98036254 9.00171562 4.01390000 2.98036254 1.23815617 12.04492011 7.89013758 1.23815617 4.01067989 7.89013758 8.40160125 0.00000000 7.92262485 3.60068625 8.02780000 7.92262485 7.80148688 4.01390000 12.86488751 7.80148688 12.04170000 12.86488751 0.03792742 4.01712011 17.77466254 0.03792742 12.03847989 17.77466254 5.96321633 12.04492011 7.95511247 5.96321633 4.01067989 7.95511247 7.14346502 5.27996659 19.70830785 7.14346502 10.77563341 19.70830785 2.28378586 2.74674484 19.73641121 2.28378586 13.30885516 19.73641121 8.45950873 13.30776659 6.02146716 8.45950873 2.74783341 6.02146716 3.71735789 10.77454484 5.99336381 3.71735789 5.28105516 5.99336381 7.25927998 5.27996659 15.90599247 7.25927998 10.77563341 15.90599247 8.34369377 13.30776659 9.82378254 8.34369377 2.74783341 9.82378254 2.51712914 2.74674484 15.87788877 2.51712914 13.30885516 15.87788877 3.48401461 10.77454484 9.85188624 3.48401461 5.28105516 9.85188624 1.47120958 3.85907858 19.19035486 1.47120958 12.19652142 19.19035486 6.30599609 4.16961604 19.21427441 6.30599609 11.88598396 19.21427441 8.54541323 5.09723090 19.26288146 8.54541323 10.95836910 19.26288146 6.60499468 6.59134320 19.20723951 6.60499468 9.46425680 19.20723951 1.76990014 1.44702524 19.16765352 1.76990014 14.60857476 19.16765352 3.71354011 2.94799505 19.33545151 3.71354011 13.10760495 19.33545151 7.07748076 5.35089156 21.19844048 7.07748076 10.70470844 21.19844048 2.14085782 2.69316811 21.20204021 2.14085782 13.36243189 21.20204021 4.26097645 0.00000000 18.71281587 4.03365610 5.84149771 18.49265240 4.03365610 10.21410229 18.49265240 8.77320551 2.21259301 18.36437519 8.77320551 13.84300699 18.36437519 4.52993417 11.88687858 6.53942015 4.52993417 4.16872142 6.53942015 9.29697766 12.19741604 6.51550060 9.29697766 3.85818396 6.51550060 7.05756052 13.12503090 6.46689356 7.05756052 2.93056910 6.46689356 8.99797907 14.61914320 6.52253550 8.99797907 1.43645680 6.52253550 4.23124361 9.47482524 6.56212149 4.23124361 6.58077476 6.56212149 2.28760364 10.97579505 6.39432350 2.28760364 5.07980495 6.39432350 8.52549299 13.37869156 4.53133453 8.52549299 2.67690844 4.53133453 3.86028593 10.72096811 4.52773481 3.86028593 5.33463189 4.52773481 1.74016730 8.02780000 7.01695914 7.51829002 10.77655709 3.70026645 7.51829002 5.27904291 3.70026645 1.96748765 13.86929771 7.23712262 1.96748765 2.18630229 7.23712262 6.82976824 10.24039301 7.36539983 6.82976824 5.81520699 7.36539983 0.82076961 11.02150968 4.03007886 0.82076961 5.03409032 4.03007886 2.89355477 8.02780000 1.14350008 3.32970542 3.85907858 16.42394511 3.32970542 12.19652142 16.42394511 2.67143833 11.88687858 9.30582990 2.67143833 4.16872142 9.30582990 8.09674891 4.16961604 16.40002592 8.09674891 11.88598396 16.40002592 7.50622484 12.19741604 9.32974909 7.50622484 3.85818396 9.32974909 5.85733177 5.09723090 16.35141886 5.85733177 10.95836910 16.35141886 0.14381198 13.12503090 9.37835614 0.14381198 2.93056910 9.37835614 7.79775032 6.59134320 16.40706047 7.79775032 9.46425680 16.40706047 7.80522343 14.61914320 9.32271455 7.80522343 1.43645680 9.32271455 3.03101486 1.44702524 16.44664645 3.03101486 14.60857476 16.44664645 2.97012889 9.47482524 9.28312855 2.97012889 6.58077476 9.28312855 1.08737489 2.94799505 16.27884846 1.08737489 13.10760495 16.27884846 4.91376886 10.97579505 9.45092655 4.91376886 5.07980495 9.45092655 7.32526424 5.35089156 14.41585950 7.32526424 10.70470844 14.41585950 8.27770951 13.37869156 11.31391551 8.27770951 2.67690844 11.31391551 2.66005718 2.69316811 14.41225977 2.66005718 13.36243189 14.41225977 3.34108657 10.72096811 11.31751524 3.34108657 5.33463189 11.31751524 0.53993855 0.00000000 16.90148410 5.46120520 8.02780000 8.82829091 6.50922343 0.00000000 7.21181480 0.69214907 0.00000000 8.63343525 5.30899468 8.02780000 17.09633976 9.09375032 8.02780000 18.51796022 6.31806127 2.74875709 13.58479142 6.31806127 13.30684291 13.58479142 0.88331123 2.74875709 2.26045863 0.88331123 13.30684291 2.26045863 9.28491248 10.77655709 12.14498359 9.28491248 5.27904291 12.14498359 0.76725890 5.84149771 17.12164758 0.76725890 10.21410229 17.12164758 5.23388485 13.86929771 8.60812743 5.23388485 2.18630229 8.60812743 5.62953949 2.21259301 17.24992479 5.62953949 13.84300699 17.24992479 0.37160426 10.24039301 8.47985022 0.37160426 5.81520699 8.47985022 9.22237086 2.99370968 13.91460382 9.22237086 13.06189032 13.91460382 7.58083164 2.99370968 1.93064622 7.58083164 13.06189032 1.93064622 6.38060289 11.02150968 11.81517119 6.38060289 5.03409032 11.81517119 5.50804648 0.00000000 4.81722500 1.69332602 0.00000000 11.02802505 4.30781773 8.02780000 14.70174996 4.34127655 0.00000000 19.69202385 5.16913884 0.00000000 18.35361187 3.51950700 5.80745839 19.34508357 3.51950700 10.24814161 19.34508357 4.87862597 6.28056234 18.74638989 4.87862597 9.77503766 18.74638989 7.98807540 2.18631353 18.95354169 7.98807540 13.86928647 18.95354169 9.48100134 1.69734906 18.80634848 9.48100134 14.35825094 18.80634848 1.65986720 8.02780000 6.03775116 0.83200491 8.02780000 7.37616314 6.85702649 10.48283980 3.01129697 6.85702649 5.57276020 3.01129697 7.68341509 9.96847891 4.24899999 7.68341509 6.08712109 4.24899999 2.48163675 13.83525839 6.38469144 2.48163675 2.22034161 6.38469144 1.12251778 14.30836234 6.98338512 1.12251778 1.74723766 6.98338512 7.61489835 10.21411353 6.77623332 7.61489835 5.84148647 6.77623332 6.12197241 9.72514906 6.92342654 6.12197241 6.33045094 6.92342654 0.91378696 10.03966398 3.94473380 0.91378696 6.01593602 3.94473380 1.20156849 11.22394414 4.91265613 1.20156849 4.83165586 4.91265613 2.49113161 8.02780000 2.05708838 3.87103634 8.02780000 1.21409709 0.45963845 0.00000000 15.92227612 5.54150530 8.02780000 9.80749888 9.23360616 0.00000000 17.26068810 6.36936759 8.02780000 8.46908691 6.22105590 0.00000000 6.25872124 0.98031660 0.00000000 9.58652880 5.02082715 8.02780000 16.14324621 9.38191785 8.02780000 19.47105377 5.67668476 0.00000000 7.72510718 1.52468774 0.00000000 8.12014287 4.47645601 8.02780000 17.60963214 0.32445899 8.02780000 18.00466783 5.65679774 2.45503980 12.89582193 5.65679774 13.60056020 12.89582193 1.54457476 2.45503980 2.94942811 1.54457476 13.60056020 2.94942811 0.34434601 10.48283980 12.83395308 0.34434601 5.57276020 12.83395308 6.48318634 1.94067891 14.13352496 6.48318634 14.11492109 14.13352496 0.71818616 1.94067891 1.71172509 0.71818616 14.11492109 1.71172509 9.11978741 9.96847891 11.59625006 9.11978741 6.08712109 11.59625006 1.28140800 5.80745839 16.26921641 1.28140800 10.24814161 16.26921641 4.71973575 13.83525839 9.46055861 4.71973575 2.22034161 9.46055861 9.52411903 6.28056234 16.86791009 9.52411903 9.77503766 16.86791009 6.07885472 14.30836234 8.86186493 6.07885472 1.74723766 8.86186493 6.41466960 2.18631353 16.66075829 6.41466960 13.86928647 16.66075829 9.18830415 10.21411353 9.06901672 9.18830415 5.84148647 9.06901672 4.92174366 1.69734906 16.80795150 4.92174366 14.35825094 16.80795150 1.07940009 9.72514906 8.92182351 1.07940009 6.33045094 8.92182351 9.31538821 2.01186398 13.82925876 9.31538821 14.04373602 13.82925876 7.48781429 2.01186398 2.01599128 7.48781429 14.04373602 2.01599128 6.28758554 10.03966398 11.90051625 6.28758554 6.01593602 11.90051625 0.00133974 3.19614414 14.79718110 0.00133974 12.85945586 14.79718110 7.20003276 3.19614414 1.04806895 7.20003276 12.85945586 1.04806895 5.99980401 11.22394414 10.93259391 5.99980401 4.83165586 10.93259391 5.91046964 0.00000000 3.90363636 1.29090286 0.00000000 11.94161334 4.71024089 8.02780000 13.78816167 4.53056491 0.00000000 4.74662799 2.67080759 0.00000000 11.09862205 3.33033616 8.02780000 14.63115296 8.36296051 8.02780000 1.88313972 4.70277566 8.02780000 4.14655259 5.58919644 12.96433794 4.06030776 5.58919644 3.09126206 4.06030776 0.03864074 0.00000000 4.07758536 7.16273176 0.00000000 11.76766469 8.44024199 8.02780000 13.96211033 3.50254691 0.00000000 14.03107755 3.69882559 0.00000000 1.81417249 2.49859684 8.02780000 11.69869746 4.38896769 4.93653794 13.94483307 4.38896769 11.11906206 13.94483307 2.81240481 4.93653794 1.90041697 2.81240481 11.11906206 1.90041697 1.61217606 12.96433794 11.78494194 1.61217606 3.09126206 11.78494194 1.47712901 8.02780000 3.80543625 7.68676527 8.02780000 5.11356999 2.76163734 14.26877565 4.30869983 2.76163734 1.78682435 4.30869983 0.27690026 0.00000000 13.68996121 6.92447224 0.00000000 2.15528883 5.72424349 8.02780000 12.03981379 6.48653652 0.00000000 14.99809495 0.71483598 0.00000000 0.84715509 9.11643723 8.02780000 10.73168005 1.56140859 6.24097565 14.19322479 1.56140859 9.81462435 14.19322479 5.63996391 6.24097565 1.65202525 5.63996391 9.81462435 1.65202525 4.43973516 14.26877565 11.53655022 4.43973516 1.78682435 11.53655022 -------------------------------------------------------------------------------------------------------- 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 WARNING: aliasing errors must be expected set NGX to 84 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 300 to avoid them 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 341389. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 34909. kBytes fftplans : 19271. kBytes grid : 96233. kBytes one-center: 2109. kBytes wavefun : 158867. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 41 NGY = 69 NGZ =149 (NGX =128 NGY =216 NGZ =448) 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 2528 Maximum index for augmentation-charges 667 (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) : 0.1143877E+05 (-0.5880390E+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 = 344794.16922051 -Hartree energ DENC = -407968.80112063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3560.68849672 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.03714925 eigenvalues EBANDS = -2558.92168252 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 11438.76741172 eV energy without entropy = 11438.80456097 energy(sigma->0) = 11438.78598635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.1133207E+05 (-0.1099583E+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 = 344794.16922051 -Hartree energ DENC = -407968.80112063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3560.68849672 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13891.02963535 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.69660814 eV energy without entropy = 106.69660814 energy(sigma->0) = 106.69660814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1566640E+04 (-0.1560482E+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 = 344794.16922051 -Hartree energ DENC = -407968.80112063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3560.68849672 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -15457.66976325 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1459.94351976 eV energy without entropy = -1459.94351976 energy(sigma->0) = -1459.94351976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.4340112E+02 (-0.4322740E+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 = 344794.16922051 -Hartree energ DENC = -407968.80112063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3560.68849672 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -15501.07088543 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1503.34464195 eV energy without entropy = -1503.34464195 energy(sigma->0) = -1503.34464195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2810389E+01 (-0.2808949E+01) number of electron 1120.0000024 magnetization augmentation part 85.2168255 magnetization Broyden mixing: rms(total) = 0.17881E+02 rms(broyden)= 0.17880E+02 rms(prec ) = 0.17985E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -407968.80112063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3560.68849672 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -15503.88127470 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1506.15503121 eV energy without entropy = -1506.15503121 energy(sigma->0) = -1506.15503121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1617877E+03 (-0.6987403E+02) number of electron 1120.0000016 magnetization augmentation part 70.3602736 magnetization Broyden mixing: rms(total) = 0.10520E+02 rms(broyden)= 0.10519E+02 rms(prec ) = 0.10533E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6695 1.6695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -409770.19256187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3681.05579666 PAW double counting = 82379.03519826 -81659.78583844 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13615.60923478 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1344.36736441 eV energy without entropy = -1344.36736441 energy(sigma->0) = -1344.36736441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.2971544E+01 (-0.5738192E+01) number of electron 1120.0000023 magnetization augmentation part 69.1966557 magnetization Broyden mixing: rms(total) = 0.18627E+01 rms(broyden)= 0.18627E+01 rms(prec ) = 0.19040E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 1.1278 1.6878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410226.59161191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3706.71066113 PAW double counting = 120722.51521395 -120007.14466198 entropy T*S EENTRO = -0.09631757 eigenvalues EBANDS = -13177.91837994 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.39582055 eV energy without entropy = -1341.29950298 energy(sigma->0) = -1341.34766176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.3121664E+01 (-0.8807860E+01) number of electron 1120.0000018 magnetization augmentation part 70.4366678 magnetization Broyden mixing: rms(total) = 0.10575E+01 rms(broyden)= 0.10574E+01 rms(prec ) = 0.11160E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1587 1.7282 1.1366 0.6113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410260.66163059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3705.55444400 PAW double counting = 125453.89028222 -124738.65820031 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13145.77165580 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1344.51748471 eV energy without entropy = -1344.51748471 energy(sigma->0) = -1344.51748471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.2767219E+01 (-0.6583579E+00) number of electron 1120.0000016 magnetization augmentation part 70.0209063 magnetization Broyden mixing: rms(total) = 0.68998E+00 rms(broyden)= 0.68994E+00 rms(prec ) = 0.71887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1019 1.7120 1.2049 0.7453 0.7453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410322.01217720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3708.79088776 PAW double counting = 126547.71795962 -125833.82912357 entropy T*S EENTRO = -0.04434221 eigenvalues EBANDS = -13083.50274556 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.75026539 eV energy without entropy = -1341.70592318 energy(sigma->0) = -1341.72809429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4581335E+00 (-0.6770310E+00) number of electron 1120.0000018 magnetization augmentation part 70.2754031 magnetization Broyden mixing: rms(total) = 0.45233E+00 rms(broyden)= 0.45227E+00 rms(prec ) = 0.51876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0530 1.7447 1.3273 0.8560 0.8560 0.4809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410357.77246621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3710.11839656 PAW double counting = 127112.53233369 -126398.75441766 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13048.54525410 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.29213194 eV energy without entropy = -1341.29213194 energy(sigma->0) = -1341.29213194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.4746728E+00 (-0.1640873E+01) number of electron 1120.0000024 magnetization augmentation part 69.0912656 magnetization Broyden mixing: rms(total) = 0.14561E+01 rms(broyden)= 0.14560E+01 rms(prec ) = 0.16447E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9931 1.8383 1.7731 1.0398 0.4900 0.4900 0.3276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410418.31973839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.60874472 PAW double counting = 127751.33367902 -127038.23787398 entropy T*S EENTRO = -0.11393690 eigenvalues EBANDS = -12990.16695504 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.76680479 eV energy without entropy = -1341.65286788 energy(sigma->0) = -1341.70983633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.4401603E+00 (-0.4546303E+01) number of electron 1120.0000018 magnetization augmentation part 70.2393873 magnetization Broyden mixing: rms(total) = 0.33013E+00 rms(broyden)= 0.32962E+00 rms(prec ) = 0.41101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0001 1.9242 1.9242 1.0495 0.7913 0.5345 0.5345 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410422.77554738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.61480519 PAW double counting = 128071.32192001 -127358.14134655 entropy T*S EENTRO = -0.00121297 eigenvalues EBANDS = -12985.47453857 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.32664449 eV energy without entropy = -1341.32543152 energy(sigma->0) = -1341.32603801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1391391E+00 (-0.1989559E+00) number of electron 1120.0000014 magnetization augmentation part 69.9014947 magnetization Broyden mixing: rms(total) = 0.34124E+00 rms(broyden)= 0.34117E+00 rms(prec ) = 0.36638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9100 1.9487 1.9487 1.0389 0.7232 0.5083 0.5083 0.3742 0.2292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410457.32084421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.67575190 PAW double counting = 128152.78229254 -127439.82813840 entropy T*S EENTRO = -0.05706540 eigenvalues EBANDS = -12951.56877765 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.18750544 eV energy without entropy = -1341.13044004 energy(sigma->0) = -1341.15897274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.9351028E-01 (-0.1478785E-01) number of electron 1120.0000016 magnetization augmentation part 69.9291164 magnetization Broyden mixing: rms(total) = 0.28130E+00 rms(broyden)= 0.28126E+00 rms(prec ) = 0.30896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9418 2.0581 2.0581 1.0010 1.0010 0.8547 0.4804 0.4804 0.3050 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410460.87241593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.70391800 PAW double counting = 128162.43410061 -127449.40502889 entropy T*S EENTRO = -0.05054994 eigenvalues EBANDS = -12948.03329479 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.09399516 eV energy without entropy = -1341.04344522 energy(sigma->0) = -1341.06872019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.6692997E-01 (-0.5125871E-01) number of electron 1120.0000018 magnetization augmentation part 70.2051104 magnetization Broyden mixing: rms(total) = 0.30424E+00 rms(broyden)= 0.30420E+00 rms(prec ) = 0.38099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9483 2.2938 2.0210 1.1635 1.1635 0.7567 0.6326 0.4581 0.4581 0.2680 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410474.32686112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.91779538 PAW double counting = 128154.72257746 -127441.53779228 entropy T*S EENTRO = -0.00943788 eigenvalues EBANDS = -12934.92262252 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.02706519 eV energy without entropy = -1341.01762731 energy(sigma->0) = -1341.02234625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1608150E+00 (-0.1053154E+00) number of electron 1120.0000015 magnetization augmentation part 69.9105971 magnetization Broyden mixing: rms(total) = 0.24264E+00 rms(broyden)= 0.24261E+00 rms(prec ) = 0.26540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9034 2.3173 2.0377 1.1911 1.1911 0.7213 0.7213 0.4774 0.4774 0.2494 0.2766 0.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410493.84899764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.36016969 PAW double counting = 128203.78928200 -127490.63886178 entropy T*S EENTRO = -0.05215707 eigenvalues EBANDS = -12915.60496119 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.86625023 eV energy without entropy = -1340.81409315 energy(sigma->0) = -1340.84017169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.5719454E-01 (-0.3120378E-02) number of electron 1120.0000015 magnetization augmentation part 69.9123042 magnetization Broyden mixing: rms(total) = 0.21530E+00 rms(broyden)= 0.21530E+00 rms(prec ) = 0.23682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9116 2.2884 2.1790 1.4040 1.1471 0.8056 0.8056 0.5121 0.5121 0.3688 0.3688 0.2738 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410497.08483270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.38986905 PAW double counting = 128207.23014620 -127494.04071928 entropy T*S EENTRO = -0.05260946 eigenvalues EBANDS = -12912.38018528 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.80905569 eV energy without entropy = -1340.75644623 energy(sigma->0) = -1340.78275096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.6362685E-01 (-0.3006846E-01) number of electron 1120.0000018 magnetization augmentation part 69.9098331 magnetization Broyden mixing: rms(total) = 0.11027E+00 rms(broyden)= 0.11018E+00 rms(prec ) = 0.12024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8466 2.2462 2.2462 1.4399 1.1267 0.7972 0.7972 0.5117 0.5117 0.3668 0.3668 0.2737 0.2737 0.0484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410503.98103011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.46624061 PAW double counting = 128204.14456013 -127490.91053316 entropy T*S EENTRO = -0.05259285 eigenvalues EBANDS = -12905.54134923 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.74542884 eV energy without entropy = -1340.69283599 energy(sigma->0) = -1340.71913241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.8629546E-03 (-0.7480728E-03) number of electron 1120.0000018 magnetization augmentation part 69.9095650 magnetization Broyden mixing: rms(total) = 0.10527E+00 rms(broyden)= 0.10527E+00 rms(prec ) = 0.11497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8022 2.3015 2.1775 1.4234 1.1246 0.8144 0.8144 0.5099 0.5099 0.3637 0.3637 0.2722 0.2722 0.2028 0.0809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410503.98793679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.46394626 PAW double counting = 128205.35284936 -127492.11669117 entropy T*S EENTRO = -0.05295211 eigenvalues EBANDS = -12905.53478312 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.74629179 eV energy without entropy = -1340.69333968 energy(sigma->0) = -1340.71981574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1417628E-02 (-0.6831226E-03) number of electron 1120.0000018 magnetization augmentation part 69.9103463 magnetization Broyden mixing: rms(total) = 0.87696E-01 rms(broyden)= 0.87694E-01 rms(prec ) = 0.97672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7524 2.3061 2.1716 1.4221 1.1249 0.8160 0.8160 0.5082 0.5082 0.3620 0.3620 0.2720 0.2720 0.1219 0.1219 0.1002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410503.59138797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.45952449 PAW double counting = 128208.55219414 -127495.32149326 entropy T*S EENTRO = -0.05325234 eigenvalues EBANDS = -12905.92257025 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.74770942 eV energy without entropy = -1340.69445708 energy(sigma->0) = -1340.72108325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.2871542E-03 (-0.1661418E-03) number of electron 1120.0000018 magnetization augmentation part 69.9103345 magnetization Broyden mixing: rms(total) = 0.96110E-01 rms(broyden)= 0.96109E-01 rms(prec ) = 0.10576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7992 2.3554 2.0731 1.3846 0.7374 0.7374 1.1343 0.8459 0.8459 0.4965 0.4965 0.3756 0.3756 0.2693 0.2693 0.2290 0.1620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410503.69078145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.46008185 PAW double counting = 128208.51573883 -127495.28478300 entropy T*S EENTRO = -0.05295492 eigenvalues EBANDS = -12905.82457366 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.74799657 eV energy without entropy = -1340.69504166 energy(sigma->0) = -1340.72151912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.3726295E-02 (-0.1196117E-01) number of electron 1120.0000016 magnetization augmentation part 69.9064672 magnetization Broyden mixing: rms(total) = 0.14627E+00 rms(broyden)= 0.14625E+00 rms(prec ) = 0.16214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8703 2.3444 2.3444 1.7398 1.3886 0.7846 0.7846 1.0334 0.8098 0.8098 0.4610 0.4610 0.3914 0.3914 0.2634 0.3142 0.3142 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410504.10707883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.46898741 PAW double counting = 128204.85853151 -127491.62423411 entropy T*S EENTRO = -0.05437001 eigenvalues EBANDS = -12905.42283462 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.75172287 eV energy without entropy = -1340.69735286 energy(sigma->0) = -1340.72453786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.7901342E-01 (-0.1286700E+00) number of electron 1120.0000020 magnetization augmentation part 69.6668182 magnetization Broyden mixing: rms(total) = 0.37294E+00 rms(broyden)= 0.37287E+00 rms(prec ) = 0.42589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8233 2.3444 2.3444 1.7554 1.3837 0.7851 0.7851 1.0339 0.8059 0.8059 0.4609 0.4609 0.3926 0.3926 0.3133 0.3133 0.2635 0.1590 0.0196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410517.34014831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.54643136 PAW double counting = 128169.70613746 -127456.36323520 entropy T*S EENTRO = -0.08055880 eigenvalues EBANDS = -12892.42863857 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.83073629 eV energy without entropy = -1340.75017749 energy(sigma->0) = -1340.79045689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2994736E-02 (-0.6239331E-03) number of electron 1120.0000020 magnetization augmentation part 69.6683438 magnetization Broyden mixing: rms(total) = 0.37361E+00 rms(broyden)= 0.37361E+00 rms(prec ) = 0.42663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7818 2.4298 1.9240 1.9240 1.4924 0.7791 0.7791 1.0304 0.7901 0.7901 0.4607 0.4607 0.3913 0.3913 0.3322 0.3041 0.2638 0.1588 0.0918 0.0609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410517.30665455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.54618866 PAW double counting = 128169.59007044 -127456.24681121 entropy T*S EENTRO = -0.08063373 eigenvalues EBANDS = -12892.45917694 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.82774155 eV energy without entropy = -1340.74710783 energy(sigma->0) = -1340.78742469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.7454103E-02 (-0.4819307E-04) number of electron 1120.0000020 magnetization augmentation part 69.6697249 magnetization Broyden mixing: rms(total) = 0.36755E+00 rms(broyden)= 0.36755E+00 rms(prec ) = 0.42019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7709 2.4578 2.1712 1.7674 1.4339 1.0262 0.8038 0.8038 0.7975 0.7975 0.4616 0.4616 0.3867 0.3867 0.3452 0.2960 0.2646 0.2176 0.2176 0.1606 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410516.92992198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.54207298 PAW double counting = 128174.92393375 -127461.58310779 entropy T*S EENTRO = -0.08106058 eigenvalues EBANDS = -12892.82147960 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.82028745 eV energy without entropy = -1340.73922687 energy(sigma->0) = -1340.77975716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9703713E-02 (-0.2044562E-04) number of electron 1120.0000020 magnetization augmentation part 69.6683801 magnetization Broyden mixing: rms(total) = 0.37097E+00 rms(broyden)= 0.37097E+00 rms(prec ) = 0.42406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7946 2.6195 1.8522 1.6214 1.6214 1.0474 1.0474 1.0249 0.7342 0.7342 0.4711 0.4711 0.4637 0.4637 0.4451 0.4451 0.3044 0.3044 0.2614 0.2962 0.2962 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410517.40850429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.55056454 PAW double counting = 128167.91404455 -127454.57091237 entropy T*S EENTRO = -0.08075633 eigenvalues EBANDS = -12892.36370303 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.82999116 eV energy without entropy = -1340.74923483 energy(sigma->0) = -1340.78961300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.7925510E-02 (-0.4096236E-01) number of electron 1120.0000016 magnetization augmentation part 69.6648684 magnetization Broyden mixing: rms(total) = 0.25789E+00 rms(broyden)= 0.25778E+00 rms(prec ) = 0.31016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7677 2.6294 1.8614 1.6134 1.6134 1.1056 1.1056 1.0258 0.7059 0.7059 0.4901 0.4901 0.4633 0.4633 0.4426 0.4426 0.3096 0.3096 0.2615 0.2954 0.2954 0.1606 0.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410517.86223203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.56061154 PAW double counting = 128132.87570443 -127419.52970514 entropy T*S EENTRO = -0.08326226 eigenvalues EBANDS = -12891.91245796 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.82206565 eV energy without entropy = -1340.73880339 energy(sigma->0) = -1340.78043452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.2255771E-01 (-0.1495636E-02) number of electron 1120.0000016 magnetization augmentation part 69.6622347 magnetization Broyden mixing: rms(total) = 0.31749E+00 rms(broyden)= 0.31747E+00 rms(prec ) = 0.36813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7344 2.6290 1.8626 1.6127 1.6127 1.1060 1.1060 1.0257 0.7057 0.7057 0.4905 0.4905 0.4633 0.4633 0.4428 0.4428 0.3094 0.3094 0.2615 0.2953 0.2953 0.1606 0.0113 0.0901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410518.10255579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.56653789 PAW double counting = 128115.53716919 -127402.19183897 entropy T*S EENTRO = -0.08021519 eigenvalues EBANDS = -12891.70299626 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.84462336 eV energy without entropy = -1340.76440817 energy(sigma->0) = -1340.80451577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.6216487E-02 (-0.4185122E-04) number of electron 1120.0000016 magnetization augmentation part 69.6623686 magnetization Broyden mixing: rms(total) = 0.31600E+00 rms(broyden)= 0.31600E+00 rms(prec ) = 0.36653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7670 2.6991 2.1372 1.5384 1.5384 1.1196 1.1196 1.0220 0.6180 0.6180 0.7279 0.7279 0.3739 0.3739 0.4667 0.4667 0.4306 0.4059 0.4059 0.3158 0.3158 0.2596 0.2829 0.2829 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410517.79784493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.56093132 PAW double counting = 128111.11782810 -127397.77460435 entropy T*S EENTRO = -0.08046258 eigenvalues EBANDS = -12891.99353020 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.83840688 eV energy without entropy = -1340.75794429 energy(sigma->0) = -1340.79817559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5840414E-02 (-0.2197806E-02) number of electron 1120.0000016 magnetization augmentation part 69.6621047 magnetization Broyden mixing: rms(total) = 0.26959E+00 rms(broyden)= 0.26959E+00 rms(prec ) = 0.31898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8042 2.7855 2.1431 1.4819 1.4819 1.3881 1.3881 0.7954 0.7954 0.9796 0.7757 0.7757 0.4263 0.4263 0.4815 0.4815 0.5383 0.5383 0.3775 0.3775 0.3353 0.3353 0.2604 0.2883 0.2883 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410518.86352574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.56250529 PAW double counting = 128054.78566085 -127341.43083124 entropy T*S EENTRO = -0.08386327 eigenvalues EBANDS = -12890.94346897 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.84424729 eV energy without entropy = -1340.76038402 energy(sigma->0) = -1340.80231566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.3828559E-01 (-0.2468040E-01) number of electron 1120.0000015 magnetization augmentation part 69.6595824 magnetization Broyden mixing: rms(total) = 0.47420E+00 rms(broyden)= 0.47419E+00 rms(prec ) = 0.52353E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8140 2.9353 2.2429 1.6342 1.6342 1.5564 1.1585 0.8400 0.8400 0.9824 0.8312 0.8312 0.4333 0.4333 0.5630 0.5630 0.4728 0.4728 0.3962 0.3962 0.3297 0.3297 0.2915 0.2915 0.2605 0.2844 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410517.22403457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.54577772 PAW double counting = 127960.54362759 -127247.19722867 entropy T*S EENTRO = -0.07329815 eigenvalues EBANDS = -12892.60665258 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.88253288 eV energy without entropy = -1340.80923473 energy(sigma->0) = -1340.84588381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.6499310E-01 (-0.1806015E-02) number of electron 1120.0000015 magnetization augmentation part 69.6789503 magnetization Broyden mixing: rms(total) = 0.45952E+00 rms(broyden)= 0.45952E+00 rms(prec ) = 0.50037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8212 3.0278 2.2345 1.7317 1.7317 1.7414 1.0919 0.9929 0.8249 0.8249 0.7083 0.7083 0.6489 0.6489 0.4341 0.4341 0.5843 0.4647 0.4647 0.4189 0.3914 0.3914 0.3363 0.3363 0.2888 0.2888 0.2605 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410515.94498776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.51199485 PAW double counting = 127894.91861384 -127181.57460302 entropy T*S EENTRO = -0.07909718 eigenvalues EBANDS = -12893.77873628 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.81753978 eV energy without entropy = -1340.73844260 energy(sigma->0) = -1340.77799119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.5965538E-01 (-0.3208405E-01) number of electron 1120.0000017 magnetization augmentation part 69.8536243 magnetization Broyden mixing: rms(total) = 0.26162E+00 rms(broyden)= 0.26158E+00 rms(prec ) = 0.26623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8446 2.9487 1.8808 1.8808 2.2255 2.0626 1.2941 0.7637 0.7637 1.0521 0.9223 0.9223 0.4327 0.4327 0.5818 0.5818 0.4704 0.4704 0.5223 0.5223 0.5290 0.3361 0.3361 0.3596 0.3596 0.2605 0.2887 0.2887 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410514.90225297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.49498101 PAW double counting = 127918.74281980 -127205.39573802 entropy T*S EENTRO = -0.07103299 eigenvalues EBANDS = -12894.75593700 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.75788440 eV energy without entropy = -1340.68685141 energy(sigma->0) = -1340.72236791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.5623038E-02 (-0.9670029E-02) number of electron 1120.0000018 magnetization augmentation part 69.8565299 magnetization Broyden mixing: rms(total) = 0.16097E+00 rms(broyden)= 0.16093E+00 rms(prec ) = 0.16365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8390 2.9231 1.8912 1.8912 2.1557 2.1557 1.3014 1.0511 0.9746 0.9746 0.7829 0.7829 0.4326 0.4326 0.5442 0.5442 0.5958 0.5958 0.4659 0.4659 0.5478 0.3353 0.3353 0.3781 0.3781 0.3950 0.2605 0.2888 0.2888 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410517.17219024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.48827110 PAW double counting = 128020.57910497 -127307.19429914 entropy T*S EENTRO = -0.07287036 eigenvalues EBANDS = -12892.50955346 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.75226136 eV energy without entropy = -1340.67939100 energy(sigma->0) = -1340.71582618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.1284907E-02 (-0.6216989E-03) number of electron 1120.0000019 magnetization augmentation part 69.8714505 magnetization Broyden mixing: rms(total) = 0.14290E+00 rms(broyden)= 0.14289E+00 rms(prec ) = 0.14821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8600 2.7608 2.4994 1.9077 1.9077 1.7461 1.4004 1.4004 0.8241 0.8241 0.9764 0.8494 0.8494 0.8018 0.4326 0.4326 0.5751 0.5751 0.5934 0.5934 0.4674 0.4674 0.5068 0.3356 0.3356 0.3696 0.3696 0.2605 0.2888 0.2888 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410518.09753205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.48205276 PAW double counting = 128060.01713701 -127346.61113908 entropy T*S EENTRO = -0.06883287 eigenvalues EBANDS = -12891.60450782 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.75354627 eV energy without entropy = -1340.68471340 energy(sigma->0) = -1340.71912983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1939333E-02 (-0.6043569E-03) number of electron 1120.0000018 magnetization augmentation part 69.8697348 magnetization Broyden mixing: rms(total) = 0.11172E+00 rms(broyden)= 0.11172E+00 rms(prec ) = 0.11412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9077 3.1488 2.1212 2.1212 2.5031 1.7437 1.7437 1.3685 1.3685 0.8108 0.8108 0.9673 0.9009 0.9009 0.4326 0.4326 0.5704 0.5704 0.5996 0.5996 0.4676 0.4676 0.5389 0.5389 0.3356 0.3356 0.3703 0.3703 0.2605 0.2888 0.2888 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410520.04885467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.49404725 PAW double counting = 128078.12449017 -127364.70036103 entropy T*S EENTRO = -0.06953591 eigenvalues EBANDS = -12889.68066853 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.75160694 eV energy without entropy = -1340.68207103 energy(sigma->0) = -1340.71683898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.9655245E-03 (-0.4368308E-03) number of electron 1120.0000018 magnetization augmentation part 69.8765366 magnetization Broyden mixing: rms(total) = 0.78399E-01 rms(broyden)= 0.78397E-01 rms(prec ) = 0.82125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9417 3.3224 2.1179 2.1179 2.4950 2.2449 2.2449 1.6119 0.8118 0.8118 1.0642 0.9519 0.9519 0.8705 0.8705 0.4326 0.4326 0.5714 0.5714 0.5927 0.5927 0.6004 0.4675 0.4675 0.5063 0.3356 0.3356 0.3704 0.3704 0.2888 0.2888 0.2605 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410523.67358557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.50249121 PAW double counting = 128134.12081438 -127420.66264496 entropy T*S EENTRO = -0.06746070 eigenvalues EBANDS = -12886.10146260 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.75257246 eV energy without entropy = -1340.68511176 energy(sigma->0) = -1340.71884211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1079364E-02 (-0.2741838E-02) number of electron 1120.0000017 magnetization augmentation part 69.8875127 magnetization Broyden mixing: rms(total) = 0.84453E-01 rms(broyden)= 0.84439E-01 rms(prec ) = 0.88126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9380 3.3628 2.1396 2.1396 2.4272 2.3110 2.3110 1.7177 0.8114 0.8114 0.9891 0.9891 1.0321 0.9324 0.9324 0.4326 0.4326 0.5718 0.5718 0.5967 0.5967 0.4675 0.4675 0.5856 0.4952 0.3356 0.3356 0.4195 0.3704 0.3704 0.2605 0.2888 0.2888 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410524.95150277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.50630703 PAW double counting = 128126.22840067 -127412.77438787 entropy T*S EENTRO = -0.06440292 eigenvalues EBANDS = -12884.82734174 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.75365182 eV energy without entropy = -1340.68924890 energy(sigma->0) = -1340.72145036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1655448E-03 (-0.1259392E-03) number of electron 1120.0000018 magnetization augmentation part 69.8922858 magnetization Broyden mixing: rms(total) = 0.67085E-01 rms(broyden)= 0.67085E-01 rms(prec ) = 0.71267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9415 3.4333 2.1479 2.1479 2.4527 2.2544 2.2544 1.7296 1.1289 1.1289 0.8106 0.8106 1.0296 0.9175 0.9175 0.4326 0.4326 0.5714 0.5714 0.6505 0.6505 0.4676 0.4676 0.5668 0.5668 0.5287 0.5287 0.3356 0.3356 0.3704 0.3704 0.2605 0.2888 0.2888 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410525.91589003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.51124211 PAW double counting = 128142.45539623 -127429.00630391 entropy T*S EENTRO = -0.06299399 eigenvalues EBANDS = -12883.86454356 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.75381737 eV energy without entropy = -1340.69082338 energy(sigma->0) = -1340.72232038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.3073090E-03 (-0.7494539E-04) number of electron 1120.0000018 magnetization augmentation part 69.8955739 magnetization Broyden mixing: rms(total) = 0.55918E-01 rms(broyden)= 0.55917E-01 rms(prec ) = 0.61057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9788 3.7608 2.1514 2.1514 2.4136 2.4136 2.4232 1.8136 1.4403 1.4403 0.8109 0.8109 1.0338 0.9077 0.9077 0.7899 0.7899 0.4326 0.4326 0.5713 0.5713 0.5984 0.5984 0.4675 0.4675 0.6243 0.5121 0.5121 0.3356 0.3356 0.3704 0.3704 0.2605 0.2888 0.2888 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410526.53771023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.51235466 PAW double counting = 128150.39167410 -127436.94939693 entropy T*S EENTRO = -0.06198458 eigenvalues EBANDS = -12883.23833747 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.75412468 eV energy without entropy = -1340.69214010 energy(sigma->0) = -1340.72313239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2857236E-03 (-0.8298730E-03) number of electron 1120.0000018 magnetization augmentation part 69.8918952 magnetization Broyden mixing: rms(total) = 0.54069E-01 rms(broyden)= 0.54061E-01 rms(prec ) = 0.60128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0023 4.0505 2.5732 2.5732 2.1505 2.1505 2.2688 2.0633 1.3970 1.3970 0.8109 0.8109 1.0201 1.0201 0.9773 0.9438 0.9438 0.4326 0.4326 0.5713 0.5713 0.6753 0.6753 0.6008 0.6008 0.4675 0.4675 0.5122 0.5122 0.3356 0.3356 0.3704 0.3704 0.2605 0.2888 0.2888 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410527.79204048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.51437962 PAW double counting = 128169.74677135 -127456.31096598 entropy T*S EENTRO = -0.06321461 eigenvalues EBANDS = -12881.97861608 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.75441040 eV energy without entropy = -1340.69119579 energy(sigma->0) = -1340.72280310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.5169117E-03 (-0.1059454E-03) number of electron 1120.0000018 magnetization augmentation part 69.8861232 magnetization Broyden mixing: rms(total) = 0.36641E-01 rms(broyden)= 0.36640E-01 rms(prec ) = 0.41262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0034 4.1663 2.1503 2.1503 2.5169 2.5169 2.3248 2.3248 1.6825 1.1641 1.1641 0.8109 0.8109 1.1224 0.9851 0.8998 0.8998 0.4326 0.4326 0.5713 0.5713 0.6619 0.6619 0.5977 0.5977 0.4675 0.4675 0.5618 0.5004 0.5004 0.3356 0.3356 0.3704 0.3704 0.2605 0.2888 0.2888 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410529.11273193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.51699332 PAW double counting = 128181.02484174 -127467.59423817 entropy T*S EENTRO = -0.06547482 eigenvalues EBANDS = -12880.65255941 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.75389349 eV energy without entropy = -1340.68841867 energy(sigma->0) = -1340.72115608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9822186E-04 (-0.3653989E-04) number of electron 1120.0000018 magnetization augmentation part 69.8861232 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63017882 Ewald energy TEWEN = 344794.16922051 -Hartree energ DENC = -410529.60183640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.51560472 PAW double counting = 128186.30205403 -127472.87303200 entropy T*S EENTRO = -0.06688156 eigenvalues EBANDS = -12880.15917627 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1340.75399171 eV energy without entropy = -1340.68711015 energy(sigma->0) = -1340.72055093 -------------------------------------------------------------------------------------------------------- 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 -40.4191 2 -40.4145 3 -40.2855 4 -40.2855 5 -44.3455 6 -44.3455 7 -42.7640 8 -42.7640 9 -42.8404 10 -42.8137 11 -41.5790 12 -41.5790 13 -40.2704 14 -40.2704 15 -42.7224 16 -42.7224 17 -95.1952 18 -95.1952 19 -95.1213 20 -95.1213 21 -99.3243 22 -99.3243 23 -98.9866 24 -98.9866 25 -96.9577 26 -96.9577 27 -98.4053 28 -98.4053 29 -96.6714 30 -96.6714 31 -98.0817 32 -98.0817 33 -75.0566 34 -75.0566 35 -75.1783 36 -75.1783 37 -75.0020 38 -75.0020 39 -75.2758 40 -75.2758 41 -75.1323 42 -75.1323 43 -74.8694 44 -74.8694 45 -74.2904 46 -74.2904 47 -74.3148 48 -74.3148 49 -76.7697 50 -76.4939 51 -76.4939 52 -76.7308 53 -76.7308 54 -78.5291 55 -78.5291 56 -78.7774 57 -78.7774 58 -78.7217 59 -78.7217 60 -78.9344 61 -78.9344 62 -78.6101 63 -78.6101 64 -78.5912 65 -78.5912 66 -79.1060 67 -79.1060 68 -78.4780 69 -78.4780 70 -79.0760 71 -79.7796 72 -79.7796 73 -78.8679 74 -78.8679 75 -79.2087 76 -79.2087 77 -79.8828 78 -79.8828 79 -78.5913 80 -76.1823 81 -76.1823 82 -77.7556 83 -77.7556 84 -76.3966 85 -76.3966 86 -77.9956 87 -77.9956 88 -76.3475 89 -76.3475 90 -77.9257 91 -77.9257 92 -76.5835 93 -76.5835 94 -78.1722 95 -78.1722 96 -76.3183 97 -76.3183 98 -77.8960 99 -77.8960 100 -76.2485 101 -76.2485 102 -77.7612 103 -77.7612 104 -76.7334 105 -76.7334 106 -77.7666 107 -77.7666 108 -76.1841 109 -76.1841 110 -77.2342 111 -77.2342 112 -76.8842 113 -78.6299 114 -78.7805 115 -78.4383 116 -76.4686 117 -76.9303 118 -77.5163 119 -77.5163 120 -80.0256 121 -80.0256 122 -77.7595 123 -77.7595 124 -76.5106 125 -76.5106 126 -78.2902 127 -78.2902 128 -76.9536 129 -76.9536 130 -78.8456 131 -78.8456 132 -77.4048 133 -77.4048 134 -80.7737 135 -80.7737 136 -77.9117 137 -77.9117 138 -79.6223 139 -77.9726 140 -77.3031 141 -40.4191 142 -40.6655 143 -40.0722 144 -40.0722 145 -39.8371 146 -39.8371 147 -40.4133 148 -40.4133 149 -40.1269 150 -40.1269 151 -42.7126 152 -42.8833 153 -42.8261 154 -42.8261 155 -43.1237 156 -43.1237 157 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------------------------------------------------------------------- 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: 3409513 Edisp (eV): -22.30745 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 369609.46894367939.97495************ 0.00000 -0.00000 175.53061 Hartree388795.22788388385.18777************ -0.00000 -0.00000 24.85832 E(xc) -5014.13250 -5020.82144 -5012.88283 0.00000 -0.00000 1.52969 Local ************************743843.07930 0.00000 -0.00000 -170.37820 n-local -1364.41111 -1384.52244 -1363.69859 0.00000 0.00000 -6.07670 augment 309.73266 339.62206 309.93068 0.00000 -0.00000 0.02162 Kinetic 20356.71182 20780.15574 20334.19076 0.00000 -0.00000 -5.98512 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -24.73525 -27.83320 -23.45636 0.00000 0.00000 1.11134 ------------------------------------------------------------------------------------- Total -1.44020 7.42590 -9.63821 0.00000 0.00000 20.61156 in kB -0.43384 2.23697 -2.90340 0.00000 0.00000 6.20900 external pressure = -0.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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14.11492 1.71173 -0.093686 0.363354 -0.370102 9.11979 9.96848 11.59625 -0.033754 0.044371 0.067742 9.11979 6.08712 11.59625 -0.033754 -0.044371 0.067742 1.28141 5.80746 16.26922 -0.209590 0.000989 0.418798 1.28141 10.24814 16.26922 -0.209590 -0.000989 0.418798 4.71974 13.83526 9.46056 0.082841 0.042458 0.031686 4.71974 2.22034 9.46056 0.082841 -0.042458 0.031686 9.52412 6.28056 16.86791 -0.098792 0.033289 -0.001554 9.52412 9.77504 16.86791 -0.098792 -0.033289 -0.001554 6.07885 14.30836 8.86186 0.104539 0.070175 0.144550 6.07885 1.74724 8.86186 0.104539 -0.070175 0.144550 6.41467 2.18631 16.66076 -0.258021 0.055417 0.269470 6.41467 13.86929 16.66076 -0.258021 -0.055417 0.269470 9.18830 10.21411 9.06902 0.255715 -0.000325 -0.112910 9.18830 5.84149 9.06902 0.255715 0.000325 -0.112910 4.92174 1.69735 16.80795 -0.142136 -0.082671 -0.041425 4.92174 14.35825 16.80795 -0.142136 0.082671 -0.041425 1.07940 9.72515 8.92182 0.159957 -0.117020 0.193784 1.07940 6.33045 8.92182 0.159957 0.117020 0.193784 9.31539 2.01186 13.82926 0.005532 0.048938 0.067299 9.31539 14.04374 13.82926 0.005532 -0.048938 0.067299 7.48781 2.01186 2.01599 0.121230 -0.519500 0.053017 7.48781 14.04374 2.01599 0.121230 0.519500 0.053017 6.28759 10.03966 11.90052 0.006099 0.005554 0.059916 6.28759 6.01594 11.90052 0.006099 -0.005554 0.059916 0.00134 3.19614 14.79718 0.168248 0.065412 0.397451 0.00134 12.85946 14.79718 0.168248 -0.065412 0.397451 7.20003 3.19614 1.04807 0.217302 0.217741 0.209455 7.20003 12.85946 1.04807 0.217302 -0.217741 0.209455 5.99980 11.22394 10.93259 -0.050709 0.016923 -0.041614 5.99980 4.83166 10.93259 -0.050709 -0.016923 -0.041614 5.91047 0.00000 3.90364 -0.058404 0.000000 0.201589 1.29090 0.00000 11.94161 -0.009894 0.000000 0.036240 4.71024 8.02780 13.78816 -0.240361 0.000000 0.394078 4.53056 0.00000 4.74663 0.002427 0.000000 0.025538 2.67081 0.00000 11.09862 0.044820 0.000000 0.080031 3.33034 8.02780 14.63115 -0.028482 0.000000 -0.030168 8.36296 8.02780 1.88314 -0.216240 0.000000 -0.008921 4.70278 8.02780 4.14655 -0.007937 0.000000 0.017385 5.58920 12.96434 4.06031 0.098886 -0.120786 0.486355 5.58920 3.09126 4.06031 0.098886 0.120786 0.486355 0.03864 0.00000 4.07759 -0.056771 0.000000 0.104923 7.16273 0.00000 11.76766 -0.010190 0.000000 0.253556 8.44024 8.02780 13.96211 -0.009090 0.000000 0.256478 3.50255 0.00000 14.03108 -0.033546 0.000000 0.260263 3.69883 0.00000 1.81417 -0.195223 0.000000 -0.067473 2.49860 8.02780 11.69870 -0.013582 0.000000 0.257662 4.38897 4.93654 13.94483 0.010364 -0.034920 0.267391 4.38897 11.11906 13.94483 0.010364 0.034920 0.267391 2.81240 4.93654 1.90042 0.109043 0.324589 0.080352 2.81240 11.11906 1.90042 0.109043 -0.324589 0.080352 1.61218 12.96434 11.78494 0.006930 0.011968 0.294688 1.61218 3.09126 11.78494 0.006930 -0.011968 0.294688 1.47713 8.02780 3.80544 -0.163348 0.000000 -0.010279 7.68677 8.02780 5.11357 0.053156 0.000000 -0.155660 2.76164 14.26878 4.30870 0.214518 -0.007796 -0.373694 2.76164 1.78682 4.30870 0.214518 0.007796 -0.373694 0.27690 0.00000 13.68996 0.026784 0.000000 -0.312797 6.92447 0.00000 2.15529 -0.260158 0.000000 0.007485 5.72424 8.02780 12.03981 0.007320 0.000000 -0.242745 6.48654 0.00000 14.99809 0.033038 0.000000 -0.200765 0.71484 0.00000 0.84716 0.232811 0.000000 0.322926 9.11644 8.02780 10.73168 -0.012067 0.000000 -0.256108 1.56141 6.24098 14.19322 0.022674 0.022365 -0.236948 1.56141 9.81462 14.19322 0.022674 -0.022365 -0.236948 5.63996 6.24098 1.65203 0.106887 -0.337625 -0.076162 5.63996 9.81462 1.65203 0.106887 0.337625 -0.076162 4.43974 14.26878 11.53655 -0.070936 0.003873 -0.331878 4.43974 1.78682 11.53655 -0.070936 -0.003873 -0.331878 ----------------------------------------------------------------------------------- total drift: -0.141541 0.000000 -0.017698 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1363.0614429200 eV energy without entropy= -1362.9945613554 energy(sigma->0) = -1363.02800214 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.5335752E+01 (-0.6995168E+02) number of electron 1120.0000074 magnetization augmentation part 70.4479503 magnetization free energy = -0.133541814109E+04 energy without entropy= -0.133540868495E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3224630E+01 (-0.4610108E+01) number of electron 1120.0000062 magnetization augmentation part 68.9926927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9283 0.9283 free energy = -0.133864277117E+04 energy without entropy= -0.133858147185E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.3657323E+01 (-0.2077074E+02) number of electron 1120.0000075 magnetization augmentation part 70.6748633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7439 0.9313 0.5565 free energy = -0.134230009428E+04 energy without entropy= -0.134230009428E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2707071E+01 (-0.4927696E+00) number of electron 1120.0000074 magnetization augmentation part 70.3822687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8390 0.7862 0.8654 0.8654 free energy = -0.133959302321E+04 energy without entropy= -0.133959302321E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1645380E+01 (-0.2933883E+00) number of electron 1120.0000073 magnetization augmentation part 70.2488305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1179 1.4002 1.4002 0.8356 0.8356 free energy = -0.133794764305E+04 energy without entropy= -0.133794764305E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.9635080E+00 (-0.3650573E+00) number of electron 1120.0000071 magnetization augmentation part 69.8040044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0215 1.5194 1.5194 0.8404 0.8404 0.3878 free energy = -0.133698413510E+04 energy without entropy= -0.133691916345E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.4810894E+00 (-0.7649633E+00) number of electron 1120.0000070 magnetization augmentation part 69.5880101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9548 1.6340 1.6340 0.8559 0.8559 0.5161 0.2326 free energy = -0.133746522449E+04 energy without entropy= -0.133740029870E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3192549E+00 (-0.3735221E+00) number of electron 1120.0000069 magnetization augmentation part 69.6940379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9019 2.2222 1.3173 0.8688 0.8688 0.5144 0.3616 0.1602 free energy = -0.133714596955E+04 energy without entropy= -0.133709843496E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.2102816E+00 (-0.2418539E+00) number of electron 1120.0000070 magnetization augmentation part 69.9451814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8653 2.3722 1.2837 0.8884 0.8884 0.5979 0.3728 0.3728 0.1464 free energy = -0.133693568799E+04 energy without entropy= -0.133689531364E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2152397E-01 (-0.3306595E-01) number of electron 1120.0000072 magnetization augmentation part 69.9366857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8512 2.3594 1.3014 0.9474 0.9474 0.7536 0.4416 0.4416 0.3194 0.1491 free energy = -0.133691416402E+04 energy without entropy= -0.133687485488E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1487934E-01 (-0.9370839E-02) number of electron 1120.0000071 magnetization augmentation part 69.9330490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9168 2.5433 1.2100 1.1712 1.1712 0.8716 0.8716 0.5214 0.3289 0.3289 0.1498 free energy = -0.133689928467E+04 energy without entropy= -0.133685664314E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1772506E-01 (-0.1882833E-01) number of electron 1120.0000072 magnetization augmentation part 70.0491040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9089 2.5638 1.3307 1.1401 1.1401 0.9114 0.9114 0.7232 0.4629 0.3323 0.3323 0.1498 free energy = -0.133688155961E+04 energy without entropy= -0.133683326520E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2102504E-02 (-0.1914824E-01) number of electron 1120.0000072 magnetization augmentation part 69.9409503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9424 2.7303 1.6510 1.1744 1.1744 0.8842 0.8842 0.7818 0.7818 0.4255 0.3359 0.3359 0.1498 free energy = -0.133688366212E+04 energy without entropy= -0.133683652132E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.3356420E-02 (-0.1677179E-01) number of electron 1120.0000072 magnetization augmentation part 70.0892832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9287 2.6008 2.0073 1.1142 1.1142 0.9078 0.9078 0.9045 0.9045 0.4837 0.1498 0.3261 0.3261 0.3257 free energy = -0.133688701854E+04 energy without entropy= -0.133684256477E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.8538326E-02 (-0.5038073E-02) number of electron 1120.0000072 magnetization augmentation part 69.9917921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9553 2.6530 1.9678 1.2143 1.2143 0.9290 0.9290 0.9826 0.9826 0.8272 0.5371 0.3261 0.3261 0.3349 0.1498 free energy = -0.133687848021E+04 energy without entropy= -0.133682762558E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1520962E-02 (-0.6607322E-03) number of electron 1120.0000072 magnetization augmentation part 70.0276432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9746 2.5163 2.5163 1.3860 1.3860 0.9157 0.9157 1.0677 0.7966 0.7966 0.6865 0.5154 0.1498 0.3257 0.3257 0.3190 free energy = -0.133688000117E+04 energy without entropy= -0.133683011752E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.4368660E-03 (-0.1686602E-02) number of electron 1120.0000072 magnetization augmentation part 69.9779010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9876 2.9346 2.2645 1.4233 1.3320 1.3320 0.9055 0.9055 0.8229 0.8229 0.7108 0.7108 0.5172 0.1498 0.3258 0.3258 0.3184 free energy = -0.133687956431E+04 energy without entropy= -0.133682939235E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.3289712E-03 (-0.4204030E-03) number of electron 1120.0000072 magnetization augmentation part 70.0072284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0198 2.6457 2.6457 1.6679 1.3014 1.3014 0.9171 0.9171 0.9842 0.9842 0.9451 0.7026 0.7026 0.5038 0.1498 0.3259 0.3259 0.3165 free energy = -0.133687989328E+04 energy without entropy= -0.133682923499E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1650166E-03 (-0.2444802E-04) number of electron 1120.0000072 magnetization augmentation part 69.9939497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0502 2.9023 2.9023 1.9074 1.3537 1.3537 0.9203 0.9203 1.0201 1.0201 0.8330 0.8330 0.6575 0.6575 0.5046 0.1498 0.3259 0.3259 0.3166 free energy = -0.133688005829E+04 energy without entropy= -0.133682946168E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.4212083E-03 (-0.9138599E-05) number of electron 1120.0000072 magnetization augmentation part 69.9901102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0701 3.4193 2.5743 1.9315 1.3686 1.3686 1.4125 0.9141 0.9141 0.9723 0.8340 0.8340 0.8459 0.6598 0.6598 0.5058 0.1498 0.3259 0.3259 0.3166 free energy = -0.133688047950E+04 energy without entropy= -0.133682989757E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3383587E-03 (-0.3907524E-05) number of electron 1120.0000072 magnetization augmentation part 69.9853020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1452 4.4779 2.4027 2.4027 1.6376 1.3054 1.3054 0.9171 0.9171 1.1255 0.9470 0.9470 0.7755 0.7755 0.6722 0.6722 0.5049 0.1498 0.3259 0.3259 0.3166 free energy = -0.133688081786E+04 energy without entropy= -0.133683028181E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2668192E-03 (-0.4483865E-05) number of electron 1120.0000072 magnetization augmentation part 69.9908073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 4.8994 2.4453 1.9672 1.9672 1.3911 1.3911 0.9199 0.9199 1.1342 0.9702 0.9702 0.7868 0.7775 0.7775 0.6798 0.6798 0.5051 0.1498 0.3259 0.3259 0.3166 free energy = -0.133688108468E+04 energy without entropy= -0.133683042826E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9641600E-04 (-0.1607161E-05) number of electron 1120.0000072 magnetization augmentation part 69.9908073 magnetization free energy = -0.133688118110E+04 energy without entropy= -0.133683057756E+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 -39.9730 2 -40.0828 3 -39.9831 4 -39.9831 5 -44.0499 6 -44.0499 7 -42.5937 8 -42.5937 9 -42.6068 10 -42.6644 11 -41.2154 12 -41.2154 13 -39.9476 14 -39.9476 15 -42.5588 16 -42.5588 17 -95.2162 18 -95.2162 19 -95.1247 20 -95.1247 21 -99.1591 22 -99.1591 23 -98.8521 24 -98.8521 25 -96.5356 26 -96.5356 27 -98.2672 28 -98.2672 29 -96.3072 30 -96.3072 31 -98.0092 32 -98.0092 33 -74.5804 34 -74.5804 35 -74.4833 36 -74.4833 37 -74.7703 38 -74.7703 39 -74.7069 40 -74.7069 41 -74.7354 42 -74.7354 43 -74.8635 44 -74.8635 45 -75.5402 46 -75.5402 47 -75.1045 48 -75.1045 49 -76.6844 50 -76.0434 51 -76.0434 52 -76.3182 53 -76.3182 54 -78.3560 55 -78.3560 56 -78.6581 57 -78.6581 58 -78.8972 59 -78.8972 60 -78.8934 61 -78.8934 62 -78.7111 63 -78.7111 64 -78.7018 65 -78.7018 66 -78.4616 67 -78.4616 68 -77.9209 69 -77.9209 70 -78.9822 71 -79.5844 72 -79.5844 73 -78.7424 74 -78.7424 75 -79.0734 76 -79.0734 77 -79.7109 78 -79.7109 79 -78.8090 80 -75.8806 81 -75.8806 82 -77.3233 83 -77.3233 84 -76.0608 85 -76.0608 86 -77.5434 87 -77.5434 88 -76.2859 89 -76.2859 90 -77.7937 91 -77.7937 92 -76.2597 93 -76.2597 94 -77.7974 95 -77.7974 96 -76.1209 97 -76.1209 98 -77.5882 99 -77.5882 100 -76.1720 101 -76.1720 102 -77.7025 103 -77.7025 104 -75.8086 105 -75.8086 106 -78.1693 107 -78.1693 108 -75.3367 109 -75.3367 110 -77.7157 111 -77.7157 112 -76.6053 113 -78.4696 114 -78.6740 115 -78.2049 116 -76.2162 117 -76.7327 118 -77.2214 119 -77.2214 120 -79.7631 121 -79.7631 122 -77.3581 123 -77.3581 124 -76.2436 125 -76.2436 126 -78.0329 127 -78.0329 128 -76.6622 129 -76.6622 130 -78.5974 131 -78.5974 132 -77.0850 133 -77.0850 134 -80.6090 135 -80.6090 136 -77.6253 137 -77.6253 138 -79.5161 139 -77.8605 140 -77.1024 141 -40.9076 142 -40.9439 143 -41.2346 144 -41.2346 145 -38.8124 146 -38.8124 147 -40.6186 148 -40.6186 149 -39.3059 150 -39.3059 151 -42.7571 152 -42.9620 153 -42.2521 154 -42.2521 155 -42.6994 156 -42.6994 157 -42.9204 158 -42.9204 159 -42.2342 160 -42.2342 161 -43.3285 162 -43.3285 163 -42.4668 164 -42.4668 165 -43.1213 166 -43.1213 167 -42.3665 168 -42.3665 169 -42.8722 170 -42.3072 171 -40.4984 172 -41.4500 173 -40.7209 174 -42.7839 175 -42.1576 176 -40.7101 177 -39.7338 178 -41.9304 179 -42.8484 180 -42.9153 181 -40.5418 182 -40.8486 183 -40.5618 184 -40.5618 185 -42.5688 186 -42.5688 187 -40.0289 188 -40.0289 189 -40.4475 190 -40.4475 191 -42.6134 192 -42.6134 193 -41.1140 194 -41.1140 195 -40.3301 196 -40.3301 197 -41.2208 198 -41.2208 199 -39.7605 200 -39.7605 201 -41.4869 202 -41.4869 203 -40.9602 204 -40.9602 205 -42.5188 206 -42.5188 207 -40.0587 208 -40.0587 209 -41.7252 210 -41.7252 211 -40.7214 212 -40.7214 213 -43.3335 214 -43.3335 215 -41.1048 216 -41.1048 217 -39.9330 218 -39.9330 219 -44.9958 220 -44.9958 221 -41.1619 222 -41.1619 223 -43.3644 224 -41.0718 225 -41.3137 226 -43.2288 227 -41.3686 228 -40.6814 229 -40.7311 230 -39.2421 231 -39.8053 232 -39.8053 233 -39.7849 234 -38.1413 235 -37.3607 236 -37.0218 237 -40.9236 238 -37.8043 239 -37.0274 240 -37.0274 241 -40.5324 242 -40.5324 243 -37.6217 244 -37.6217 245 -98.2210 246 -97.5793 247 -97.9671 248 -97.9671 249 -95.9719 250 -98.5720 251 -96.3519 252 -95.2215 253 -97.5524 254 -95.9771 255 -95.2916 256 -95.2916 257 -97.5873 258 -97.5873 259 -95.8447 260 -95.8447 E-fermi : -0.9310 XC(G=0): -5.2973 alpha+bet : -4.4302 Fermi energy: -0.9310328169 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6297 2.00000 2 -33.4280 2.00000 3 -33.2364 2.00000 4 -33.2363 2.00000 5 -32.5299 2.00000 6 -32.5298 2.00000 7 -32.5027 2.00000 8 -31.9774 2.00000 9 -30.8583 2.00000 10 -30.5396 2.00000 11 -30.3495 2.00000 12 -30.3494 2.00000 13 -30.0778 2.00000 14 -29.7573 2.00000 15 -29.7552 2.00000 16 -29.7552 2.00000 17 -27.6301 2.00000 18 -27.6238 2.00000 19 -27.2691 2.00000 20 -27.2627 2.00000 21 -26.7559 2.00000 22 -26.7517 2.00000 23 -26.4690 2.00000 24 -26.4658 2.00000 25 -25.2770 2.00000 26 -25.2745 2.00000 27 -25.0006 2.00000 28 -24.9944 2.00000 29 -24.7393 2.00000 30 -24.7333 2.00000 31 -24.3043 2.00000 32 -24.2003 2.00000 33 -24.1960 2.00000 34 -24.1878 2.00000 35 -24.1849 2.00000 36 -24.0366 2.00000 37 -24.0330 2.00000 38 -23.9432 2.00000 39 -23.9334 2.00000 40 -23.8969 2.00000 41 -23.8775 2.00000 42 -23.8541 2.00000 43 -23.8375 2.00000 44 -23.8335 2.00000 45 -23.8273 2.00000 46 -23.7782 2.00000 47 -23.5963 2.00000 48 -23.5693 2.00000 49 -23.5261 2.00000 50 -23.4744 2.00000 51 -23.4499 2.00000 52 -23.4418 2.00000 53 -23.3896 2.00000 54 -23.3638 2.00000 55 -23.2495 2.00000 56 -23.2381 2.00000 57 -23.1519 2.00000 58 -23.1106 2.00000 59 -23.1047 2.00000 60 -23.0189 2.00000 61 -22.9748 2.00000 62 -22.9516 2.00000 63 -22.7516 2.00000 64 -22.7480 2.00000 65 -22.7356 2.00000 66 -22.7229 2.00000 67 -22.6713 2.00000 68 -22.6625 2.00000 69 -22.4430 2.00000 70 -22.4426 2.00000 71 -22.3743 2.00000 72 -22.3674 2.00000 73 -22.3028 2.00000 74 -22.2490 2.00000 75 -22.2219 2.00000 76 -22.0280 2.00000 77 -22.0122 2.00000 78 -21.9951 2.00000 79 -21.9785 2.00000 80 -21.9455 2.00000 81 -21.9216 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130 -17.2812 2.00000 131 -17.2315 2.00000 132 -17.2121 2.00000 133 -17.1333 2.00000 134 -17.0411 2.00000 135 -16.9276 2.00000 136 -16.8454 2.00000 137 -16.8356 2.00000 138 -16.8141 2.00000 139 -16.7960 2.00000 140 -16.7766 2.00000 141 -16.7015 2.00000 142 -16.7012 2.00000 143 -16.5972 2.00000 144 -16.5931 2.00000 145 -16.0802 2.00000 146 -16.0801 2.00000 147 -16.0435 2.00000 148 -16.0376 2.00000 149 -16.0224 2.00000 150 -16.0110 2.00000 151 -16.0027 2.00000 152 -15.9880 2.00000 153 -15.9762 2.00000 154 -15.9677 2.00000 155 -15.6440 2.00000 156 -15.5668 2.00000 157 -15.5489 2.00000 158 -15.5176 2.00000 159 -15.4793 2.00000 160 -15.4536 2.00000 161 -15.4499 2.00000 162 -15.0599 2.00000 163 -14.9220 2.00000 164 -14.8406 2.00000 165 -14.3835 2.00000 166 -14.3318 2.00000 167 -14.3027 2.00000 168 -14.0554 2.00000 169 -14.0508 2.00000 170 -14.0066 2.00000 171 -13.9356 2.00000 172 -13.9276 2.00000 173 -13.8581 2.00000 174 -13.8559 2.00000 175 -13.8254 2.00000 176 -13.8248 2.00000 177 -13.5946 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-9.0196 2.00000 275 -8.9945 2.00000 276 -8.9645 2.00000 277 -8.8722 2.00000 278 -8.8687 2.00000 279 -8.8125 2.00000 280 -8.7033 2.00000 281 -8.6963 2.00000 282 -8.6295 2.00000 283 -8.6287 2.00000 284 -8.4795 2.00000 285 -8.4151 2.00000 286 -8.4141 2.00000 287 -8.3618 2.00000 288 -8.3504 2.00000 289 -8.3276 2.00000 290 -8.3225 2.00000 291 -8.2863 2.00000 292 -8.2859 2.00000 293 -8.2610 2.00000 294 -8.1408 2.00000 295 -8.0544 2.00000 296 -8.0491 2.00000 297 -8.0442 2.00000 298 -7.9333 2.00000 299 -7.8537 2.00000 300 -7.7897 2.00000 301 -7.7887 2.00000 302 -7.7625 2.00000 303 -7.7495 2.00000 304 -7.7282 2.00000 305 -7.7270 2.00000 306 -7.7069 2.00000 307 -7.6822 2.00000 308 -7.6805 2.00000 309 -7.6710 2.00000 310 -7.6661 2.00000 311 -7.6187 2.00000 312 -7.6139 2.00000 313 -7.6081 2.00000 314 -7.5333 2.00000 315 -7.4494 2.00000 316 -7.4338 2.00000 317 -7.4270 2.00000 318 -7.3914 2.00000 319 -7.3674 2.00000 320 -7.3553 2.00000 321 -7.3494 2.00000 322 -7.3428 2.00000 323 -7.3269 2.00000 324 -7.3226 2.00000 325 -7.2910 2.00000 326 -7.2486 2.00000 327 -7.2202 2.00000 328 -7.2155 2.00000 329 -7.1723 2.00000 330 -7.1469 2.00000 331 -7.1280 2.00000 332 -7.1073 2.00000 333 -7.0475 2.00000 334 -7.0370 2.00000 335 -7.0328 2.00000 336 -6.9820 2.00000 337 -6.9759 2.00000 338 -6.9552 2.00000 339 -6.9306 2.00000 340 -6.9227 2.00000 341 -6.9062 2.00000 342 -6.8666 2.00000 343 -6.8426 2.00000 344 -6.8307 2.00000 345 -6.8081 2.00000 346 -6.7789 2.00000 347 -6.7511 2.00000 348 -6.7494 2.00000 349 -6.7062 2.00000 350 -6.7053 2.00000 351 -6.6813 2.00000 352 -6.6774 2.00000 353 -6.6723 2.00000 354 -6.5944 2.00000 355 -6.5719 2.00000 356 -6.5200 2.00000 357 -6.4648 2.00000 358 -6.4620 2.00000 359 -6.4573 2.00000 360 -6.4130 2.00000 361 -6.3853 2.00000 362 -6.3573 2.00000 363 -6.3514 2.00000 364 -6.3081 2.00000 365 -6.2863 2.00000 366 -6.2647 2.00000 367 -6.2411 2.00000 368 -6.2333 2.00000 369 -6.2222 2.00000 370 -6.1976 2.00000 371 -6.1745 2.00000 372 -6.1412 2.00000 373 -6.1393 2.00000 374 -6.1173 2.00000 375 -6.0729 2.00000 376 -6.0677 2.00000 377 -6.0445 2.00000 378 -6.0393 2.00000 379 -6.0113 2.00000 380 -6.0101 2.00000 381 -5.9686 2.00000 382 -5.9662 2.00000 383 -5.9531 2.00000 384 -5.9204 2.00000 385 -5.9073 2.00000 386 -5.8869 2.00000 387 -5.8831 2.00000 388 -5.8702 2.00000 389 -5.8659 2.00000 390 -5.8570 2.00000 391 -5.8397 2.00000 392 -5.8378 2.00000 393 -5.8367 2.00000 394 -5.8254 2.00000 395 -5.8164 2.00000 396 -5.7790 2.00000 397 -5.7435 2.00000 398 -5.7350 2.00000 399 -5.7274 2.00000 400 -5.7111 2.00000 401 -5.7030 2.00000 402 -5.6569 2.00000 403 -5.5751 2.00000 404 -5.5446 2.00000 405 -5.5256 2.00000 406 -5.5211 2.00000 407 -5.5163 2.00000 408 -5.4912 2.00000 409 -5.4532 2.00000 410 -5.4134 2.00000 411 -5.3592 2.00000 412 -5.3437 2.00000 413 -5.2995 2.00000 414 -5.2694 2.00000 415 -5.2577 2.00000 416 -5.2508 2.00000 417 -5.2408 2.00000 418 -5.2317 2.00000 419 -5.2162 2.00000 420 -5.2028 2.00000 421 -5.1934 2.00000 422 -5.1755 2.00000 423 -5.1660 2.00000 424 -5.1587 2.00000 425 -5.1504 2.00000 426 -5.1305 2.00000 427 -5.1216 2.00000 428 -5.0901 2.00000 429 -5.0884 2.00000 430 -5.0754 2.00000 431 -5.0678 2.00000 432 -5.0373 2.00000 433 -5.0217 2.00000 434 -5.0135 2.00000 435 -4.9983 2.00000 436 -4.9815 2.00000 437 -4.9565 2.00000 438 -4.9447 2.00000 439 -4.9403 2.00000 440 -4.8541 2.00000 441 -4.8263 2.00000 442 -4.8165 2.00000 443 -4.8099 2.00000 444 -4.7816 2.00000 445 -4.7481 2.00000 446 -4.7324 2.00000 447 -4.7183 2.00000 448 -4.7149 2.00000 449 -4.6922 2.00000 450 -4.6766 2.00000 451 -4.6555 2.00000 452 -4.6489 2.00000 453 -4.6429 2.00000 454 -4.6020 2.00000 455 -4.5523 2.00000 456 -4.5265 2.00000 457 -4.4945 2.00000 458 -4.4463 2.00000 459 -4.4205 2.00000 460 -4.4051 2.00000 461 -4.3845 2.00000 462 -4.3796 2.00000 463 -4.3733 2.00000 464 -4.3389 2.00000 465 -4.2726 2.00000 466 -4.2496 2.00000 467 -4.2384 2.00000 468 -4.2192 2.00000 469 -4.2110 2.00000 470 -4.1915 2.00000 471 -4.1789 2.00000 472 -4.1612 2.00000 473 -4.1610 2.00000 474 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6.40222 2.18899 16.67376 1.538441 -0.031541 -1.113842 6.40222 13.86661 16.67376 1.538441 0.031541 -1.113842 9.20064 10.21410 9.06357 -0.865933 -0.010895 0.692643 9.20064 5.84150 9.06357 -0.865933 0.010895 0.692643 4.91489 1.69336 16.80595 0.481751 0.322676 0.207008 4.91489 14.36224 16.80595 0.481751 -0.322676 0.207008 1.08712 9.71950 8.93117 -0.647276 0.530932 -0.383017 1.08712 6.33610 8.93117 -0.647276 -0.530932 -0.383017 9.31566 2.01422 13.83251 0.028852 -0.314676 -0.011757 9.31566 14.04138 13.83251 0.028852 0.314676 -0.011757 7.49366 1.98680 2.01855 0.096963 0.966199 -0.265331 7.49366 14.06880 2.01855 0.096963 -0.966199 -0.265331 6.28788 10.03993 11.90341 0.042512 -0.031938 0.074160 6.28788 6.01567 11.90341 0.042512 0.031938 0.074160 0.00946 3.19930 14.81636 -0.408077 -0.216091 -1.050638 0.00946 12.85630 14.81636 -0.408077 0.216091 -1.050638 7.21052 3.20665 1.05817 -0.817754 0.589491 -2.180865 7.21052 12.84895 1.05817 -0.817754 -0.589491 -2.180865 5.99736 11.22476 10.93059 0.093831 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0.086036 0.294461 2.81767 4.95220 1.90429 0.085171 0.255792 0.190124 2.81767 11.10340 1.90429 0.085171 -0.255792 0.190124 1.61251 12.96492 11.79916 0.043054 0.025338 0.353046 1.61251 3.09068 11.79916 0.043054 -0.025338 0.353046 1.46925 8.02780 3.80494 -0.168285 0.000000 -0.049246 7.68933 8.02780 5.10606 0.026896 0.000000 -0.220465 2.77199 14.26840 4.29067 0.118462 -0.014883 -0.488471 2.77199 1.78720 4.29067 0.118462 0.014883 -0.488471 0.27819 0.00000 13.67487 0.011898 0.000000 -0.348583 6.91192 0.00000 2.15565 -0.136507 0.000000 -0.108727 5.72460 8.02780 12.02810 -0.030048 0.000000 -0.409464 6.48813 0.00000 14.98841 0.038519 0.000000 -0.222694 0.72607 0.00000 0.86273 0.185375 0.000000 0.282357 9.11586 8.02780 10.71932 0.027604 0.000000 -0.256640 1.56250 6.24205 14.18179 -0.022083 -0.000778 -0.383224 1.56250 9.81355 14.18179 -0.022083 0.000778 -0.383224 5.64512 6.22469 1.64835 0.167490 -0.271156 -0.079439 5.64512 9.83091 1.64835 0.167490 0.271156 -0.079439 4.43631 14.26896 11.52054 -0.045784 -0.000072 -0.305801 4.43631 1.78664 11.52054 -0.045784 0.000072 -0.305801 ----------------------------------------------------------------------------------- total drift: -0.033685 0.000000 -0.150326 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.1534448655 eV energy without entropy= -1359.1028413307 energy(sigma->0) = -1359.12814310 d Force =-0.4652155E+01[-0.138E+02, 0.451E+01] d Energy =-0.3907998E+01-0.744E+00 d Force = 0.1786020E+03[ 0.147E+03, 0.210E+03] d Ewald = 0.1802494E+03-0.165E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 3.907998 1 .order 4.652155 -4.511750 13.816060 (g-gl).g = 0.451E+01 g.g = 0.451E+01 gl.gl = 0.000E+00 g(Force) = 0.451E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.29704 (harmonic = 0.24617) maximal distance =0.03789290 next E = -1363.751027 (d E = -0.68958) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3691610E+01 (-0.3448462E+02) number of electron 1120.0000092 magnetization augmentation part 69.9600041 magnetization free energy = -0.134057269492E+04 energy without entropy= -0.134052166483E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1263386E+01 (-0.1647501E+01) number of electron 1120.0000095 magnetization augmentation part 69.8183692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7802 0.7802 free energy = -0.134183608129E+04 energy without entropy= -0.134176074925E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.9696466E-01 (-0.9307907E+00) number of electron 1120.0000091 magnetization augmentation part 69.9647907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7926 0.7926 0.7926 free energy = -0.134193304596E+04 energy without entropy= -0.134189024857E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2900899E+00 (-0.3669708E+00) number of electron 1120.0000094 magnetization augmentation part 69.9185371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1847 1.8561 1.2495 0.4484 free energy = -0.134164295607E+04 energy without entropy= -0.134159460608E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.5594102E+00 (-0.7579850E+00) number of electron 1120.0000093 magnetization augmentation part 69.2171472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0529 2.4296 1.1262 0.3280 0.3280 free energy = -0.134220236625E+04 energy without entropy= -0.134217079526E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.6059421E+00 (-0.2286902E+01) number of electron 1120.0000093 magnetization augmentation part 70.1913628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9480 2.4339 1.1149 0.4791 0.4791 0.2327 free energy = -0.134159642410E+04 energy without entropy= -0.134158779393E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.7063482E-01 (-0.1870585E+00) number of electron 1120.0000089 magnetization augmentation part 69.8656816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8562 2.5247 1.0777 0.6534 0.3441 0.3441 0.1932 free energy = -0.134152578928E+04 energy without entropy= -0.134146340536E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.7150293E-01 (-0.2847451E-01) number of electron 1120.0000092 magnetization augmentation part 69.9029320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8338 2.5606 0.9894 0.9024 0.4882 0.3463 0.3463 0.2029 free energy = -0.134145428635E+04 energy without entropy= -0.134140619560E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.5775078E-02 (-0.1396155E-01) number of electron 1120.0000090 magnetization augmentation part 69.9102954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8027 2.5652 0.9618 0.9618 0.5598 0.4423 0.4423 0.2911 0.1972 free energy = -0.134146006143E+04 energy without entropy= -0.134141007958E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1766532E-01 (-0.3616448E-02) number of electron 1120.0000091 magnetization augmentation part 69.9112849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7972 2.6027 0.9805 0.9805 0.9059 0.4257 0.4257 0.3270 0.3270 0.1992 free energy = -0.134144239611E+04 energy without entropy= -0.134139083108E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.6298299E-02 (-0.5912877E-02) number of electron 1120.0000092 magnetization augmentation part 69.9131771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8237 2.5854 1.1545 1.1545 1.0384 0.5766 0.5766 0.3416 0.3416 0.1996 0.2679 free energy = -0.134143609781E+04 energy without entropy= -0.134138538214E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.2024877E-01 (-0.2120290E-01) number of electron 1120.0000091 magnetization augmentation part 69.9138502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8339 2.6701 1.4084 1.4084 1.0143 0.6919 0.4110 0.4110 0.3613 0.3613 0.2012 0.2338 free energy = -0.134145634658E+04 energy without entropy= -0.134140617330E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1845070E-01 (-0.5715348E-02) number of electron 1120.0000091 magnetization augmentation part 69.9134458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8574 2.6812 1.6405 1.6405 0.9790 0.8186 0.5770 0.4344 0.4344 0.3226 0.3226 0.2007 0.2370 free energy = -0.134143789587E+04 energy without entropy= -0.134138680268E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2352829E-02 (-0.1053876E-02) number of electron 1120.0000092 magnetization augmentation part 69.9125479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 2.7300 1.8571 1.8571 1.0313 0.7581 0.7581 0.5236 0.4423 0.4423 0.3294 0.3294 0.2007 0.2375 free energy = -0.134143554305E+04 energy without entropy= -0.134138410487E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.6204627E-03 (-0.1506627E-03) number of electron 1120.0000092 magnetization augmentation part 69.9112133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9138 2.6729 2.0520 2.0520 1.0667 0.8993 0.8993 0.6240 0.5267 0.4526 0.4526 0.3287 0.3287 0.2007 0.2369 free energy = -0.134143492258E+04 energy without entropy= -0.134138308994E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.5580511E-03 (-0.1114175E-03) number of electron 1120.0000092 magnetization augmentation part 69.9071150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 2.7344 2.1960 2.1960 1.1640 1.1640 1.1497 0.7431 0.7431 0.5373 0.4439 0.4439 0.3284 0.3284 0.2007 0.2371 free energy = -0.134143436453E+04 energy without entropy= -0.134138071216E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.3541285E-03 (-0.1524260E-03) number of electron 1120.0000092 magnetization augmentation part 69.8924253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9208 2.6953 2.1970 2.1970 1.1580 1.1580 1.1441 0.7353 0.7353 0.5403 0.4443 0.4443 0.3284 0.3284 0.2371 0.2007 0.1894 free energy = -0.134143471866E+04 energy without entropy= -0.134137571907E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.1644687E-05 (-0.2712813E-04) number of electron 1120.0000092 magnetization augmentation part 69.8924253 magnetization free energy = -0.134143471702E+04 energy without entropy= -0.134137647423E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 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14.18983 0.009267 -0.015775 -0.290653 5.64150 6.23614 1.65093 0.128861 -0.316914 -0.079694 5.64150 9.81946 1.65093 0.128861 0.316914 -0.079694 4.43872 14.26883 11.53179 -0.064816 0.002604 -0.331381 4.43872 1.78677 11.53179 -0.064816 -0.002604 -0.331381 ----------------------------------------------------------------------------------- total drift: 0.015877 0.000000 -0.077942 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1363.7318897645 eV energy without entropy= -1363.6736469753 energy(sigma->0) = -1363.70276837 d Force = 0.4879082E+01[ 0.460E-01, 0.971E+01] d Energy = 0.4578445E+01 0.301E+00 d Force =-0.1196806E+03[-0.136E+03,-0.103E+03] d Ewald =-0.1202712E+03 0.591E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4850115E+00 (-0.1314082E+02) number of electron 1120.0000027 magnetization augmentation part 69.8504568 magnetization free energy = -0.134191973018E+04 energy without entropy= -0.134187109653E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5304505E+00 (-0.7991469E+00) number of electron 1120.0000026 magnetization augmentation part 69.8850890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6797 0.6797 free energy = -0.134245018064E+04 energy without entropy= -0.134240209683E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2068317E+00 (-0.2755781E+00) number of electron 1120.0000025 magnetization augmentation part 69.9214562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6866 0.9414 0.4317 free energy = -0.134224334896E+04 energy without entropy= -0.134219243352E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.7095781E-01 (-0.6035983E-01) number of electron 1120.0000026 magnetization augmentation part 69.8527508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7846 1.1637 0.8101 0.3799 free energy = -0.134217239115E+04 energy without entropy= -0.134211922613E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1357271E-01 (-0.5622590E-01) number of electron 1120.0000026 magnetization augmentation part 69.8198119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7698 1.3809 0.6954 0.6954 0.3076 free energy = -0.134218596386E+04 energy without entropy= -0.134213696502E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.1107009E-01 (-0.5731352E-01) number of electron 1120.0000026 magnetization augmentation part 69.9311955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8498 2.0288 0.9514 0.4914 0.4914 0.2860 free energy = -0.134217489376E+04 energy without entropy= -0.134212480308E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5503453E-02 (-0.5363953E-01) number of electron 1120.0000026 magnetization augmentation part 69.8113445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8228 2.3345 0.9477 0.5112 0.5112 0.3846 0.2476 free energy = -0.134216939031E+04 energy without entropy= -0.134211933673E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.5328484E-02 (-0.3560245E-02) number of electron 1120.0000026 magnetization augmentation part 69.8201566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8650 2.6669 0.8649 0.7550 0.7550 0.3650 0.3650 0.2831 free energy = -0.134216406182E+04 energy without entropy= -0.134211348359E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2109543E-02 (-0.6937167E-03) number of electron 1120.0000026 magnetization augmentation part 69.8230450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8928 2.6989 0.9427 0.9427 0.9316 0.5310 0.4102 0.4102 0.2751 free energy = -0.134216195228E+04 energy without entropy= -0.134211103876E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.3047706E-02 (-0.7350104E-03) number of electron 1120.0000026 magnetization augmentation part 69.8266928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9584 2.8569 1.1532 1.1532 1.1588 0.6190 0.6190 0.3948 0.3948 0.2755 free energy = -0.134215890457E+04 energy without entropy= -0.134210763373E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1067870E-02 (-0.1868091E-02) number of electron 1120.0000026 magnetization augmentation part 69.8605762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9141 2.6898 1.6683 0.9941 0.9941 0.8100 0.2745 0.3916 0.3916 0.4638 0.4638 free energy = -0.134215783670E+04 energy without entropy= -0.134210434600E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.7162007E-03 (-0.1405748E-02) number of electron 1120.0000026 magnetization augmentation part 69.8614957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8856 2.6792 1.4428 1.2036 0.9105 0.9105 0.6151 0.4755 0.4755 0.2745 0.3769 0.3769 free energy = -0.134215712050E+04 energy without entropy= -0.134210313203E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1411941E-03 (-0.3630121E-03) number of electron 1120.0000026 magnetization augmentation part 69.8532003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 2.5075 1.4242 1.4242 1.0783 1.0783 0.7026 0.5144 0.5144 0.2740 0.3778 0.3778 0.4106 free energy = -0.134215697931E+04 energy without entropy= -0.134210341450E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.2748676E-04 (-0.1018197E-03) number of electron 1120.0000026 magnetization augmentation part 69.8441097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9108 2.3319 1.6696 1.6696 1.0790 1.0790 0.8935 0.6087 0.6087 0.2741 0.3774 0.3774 0.4356 0.4356 free energy = -0.134215695182E+04 energy without entropy= -0.134210377408E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.9644573E-06 (-0.2150337E-04) number of electron 1120.0000026 magnetization augmentation part 69.8441097 magnetization free energy = -0.134215695086E+04 energy without entropy= -0.134210339637E+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 -40.0883 2 -40.2377 3 -40.1143 4 -40.1143 5 -44.2390 6 -44.2390 7 -42.7350 8 -42.7350 9 -42.7542 10 -42.7445 11 -41.3522 12 -41.3522 13 -40.1011 14 -40.1011 15 -42.6907 16 -42.6907 17 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0.123625 1.61306 12.96524 11.80645 0.008265 -0.003805 0.307992 1.61306 3.09036 11.80645 0.008265 0.003805 0.307992 1.46563 8.02780 3.80405 -0.136856 0.000000 -0.077152 7.69016 8.02780 5.10170 0.033284 0.000000 -0.176364 2.77522 14.26815 4.28129 0.106625 -0.035815 -0.377939 2.77522 1.78745 4.28129 0.106625 0.035815 -0.377939 0.27857 0.00000 13.66763 0.018206 0.000000 -0.300410 6.90808 0.00000 2.15425 -0.166848 0.000000 -0.045157 5.72434 8.02780 12.02058 0.002274 0.000000 -0.282045 6.48888 0.00000 14.98367 0.037849 0.000000 -0.193194 0.73028 0.00000 0.86895 0.167501 0.000000 0.281662 9.11607 8.02780 10.71369 0.002460 0.000000 -0.256469 1.56242 6.24225 14.17463 -0.017153 -0.001996 -0.258842 1.56242 9.81335 14.17463 -0.017153 0.001996 -0.258842 5.64826 6.21851 1.64662 0.122675 -0.262799 -0.068626 5.64826 9.83709 1.64662 0.122675 0.262799 -0.068626 4.43509 14.26899 11.51365 -0.042777 -0.000731 -0.284226 4.43509 1.78661 11.51365 -0.042777 0.000731 -0.284226 ----------------------------------------------------------------------------------- total drift: 0.041709 0.000000 0.002008 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1364.4501308022 eV energy without entropy= -1364.3965763100 energy(sigma->0) = -1364.42335356 d Force = 0.7156735E+00[ 0.263E+00, 0.117E+01] d Energy = 0.7182410E+00-0.257E-02 d Force =-0.6372687E+02[-0.636E+02,-0.639E+02] d Ewald =-0.6371590E+02-0.110E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.718241 1 .order -0.715674 -1.168033 -0.263314 (g-gl).g = 0.145E+01 g.g = 0.138E+01 gl.gl = 0.451E+01 g(Force) = 0.138E+01 g(Stress)= 0.000E+00 ortho =-0.654E-01 gamma = 0.32039 trial = 0.85941 opt step = 1.10418 (harmonic = 1.10953) maximal distance =0.07549387 next E = -1364.487688 (d E = -0.75580) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.2146604E-01 (-0.1068206E+01) number of electron 1119.9999965 magnetization augmentation part 69.8559256 magnetization free energy = -0.134217841786E+04 energy without entropy= -0.134212490667E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.7450527E-01 (-0.9432789E-01) number of electron 1119.9999965 magnetization augmentation part 69.8045575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3768 0.3768 free energy = -0.134225292313E+04 energy without entropy= -0.134220471387E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.2838193E-01 (-0.1131157E+00) number of electron 1119.9999965 magnetization augmentation part 69.8194549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5934 0.9857 0.2011 free energy = -0.134222454120E+04 energy without entropy= -0.134217396381E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1104185E-01 (-0.3905644E-01) number of electron 1119.9999966 magnetization augmentation part 70.0531652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4689 1.0507 0.2057 0.1501 free energy = -0.134223558305E+04 energy without entropy= -0.134221132233E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3663337E-01 (-0.2235691E-01) number of electron 1119.9999965 magnetization augmentation part 69.8197228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5483 1.1874 0.6542 0.2229 0.1287 free energy = -0.134219894968E+04 energy without entropy= -0.134214614105E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1442094E-02 (-0.1880124E-02) number of electron 1119.9999965 magnetization augmentation part 69.8416051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7000 1.7041 0.9370 0.5085 0.2226 0.1276 free energy = -0.134219750759E+04 energy without entropy= -0.134214369035E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4394318E-04 (-0.6374322E-03) number of electron 1119.9999965 magnetization augmentation part 69.8341897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7169 2.0549 0.9002 0.1275 0.2228 0.5647 0.4310 free energy = -0.134219746365E+04 energy without entropy= -0.134214364330E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2290504E-03 (-0.2804186E-03) number of electron 1119.9999965 magnetization augmentation part 69.8332840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8006 2.4339 0.8580 0.8580 0.7293 0.1275 0.2234 0.3744 free energy = -0.134219723460E+04 energy without entropy= -0.134214344159E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.1853677E-04 (-0.1244553E-03) number of electron 1119.9999965 magnetization augmentation part 69.8350341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8323 2.5488 1.0614 1.0614 0.6385 0.6385 0.1275 0.2235 0.3590 free energy = -0.134219721606E+04 energy without entropy= -0.134214338567E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.1965882E-04 (-0.5087103E-04) number of electron 1119.9999965 magnetization augmentation part 69.8350341 magnetization free energy = -0.134219719640E+04 energy without entropy= -0.134214336240E+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 -40.0314 2 -40.2112 3 -40.0891 4 -40.0891 5 -44.2215 6 -44.2215 7 -42.7394 8 -42.7394 9 -42.7472 10 -42.7352 11 -41.3142 12 -41.3142 13 -40.0765 14 -40.0765 15 -42.6938 16 -42.6938 17 -95.1585 18 -95.1585 19 -95.2389 20 -95.2389 21 -99.3165 22 -99.3165 23 -98.9205 24 -98.9205 25 -96.5960 26 -96.5960 27 -98.3755 28 -98.3755 29 -96.3403 30 -96.3403 31 -98.0983 32 -98.0983 33 -75.0353 34 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-41.0774 194 -41.0774 195 -39.9528 196 -39.9528 197 -41.3206 198 -41.3206 199 -39.9769 200 -39.9769 201 -41.7850 202 -41.7850 203 -40.5424 204 -40.5424 205 -42.4033 206 -42.4033 207 -40.3691 208 -40.3691 209 -42.1887 210 -42.1887 211 -40.6962 212 -40.6962 213 -43.6580 214 -43.6580 215 -41.1599 216 -41.1599 217 -40.1996 218 -40.1996 219 -44.3818 220 -44.3818 221 -41.3297 222 -41.3297 223 -43.2305 224 -41.0315 225 -41.0018 226 -43.3965 227 -41.4568 228 -40.9103 229 -40.7906 230 -39.4050 231 -39.9136 232 -39.9136 233 -39.9703 234 -38.1777 235 -37.5090 236 -37.1745 237 -40.9267 238 -37.7967 239 -37.0776 240 -37.0776 241 -40.6314 242 -40.6314 243 -37.6815 244 -37.6815 245 -98.3960 246 -97.7084 247 -98.1039 248 -98.1039 249 -96.0868 250 -98.5846 251 -96.4200 252 -95.3235 253 -97.5691 254 -96.1432 255 -95.3486 256 -95.3486 257 -97.6640 258 -97.6640 259 -95.9512 260 -95.9512 E-fermi : -0.9620 XC(G=0): -5.2778 alpha+bet : -4.4302 Fermi energy: -0.9620339404 k-point 1 : 0.0000 0.0000 0.0000 band 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9.72651 8.92842 -0.033557 0.025022 -0.010031 1.07892 6.32909 8.92842 -0.033557 -0.025022 -0.010031 9.31617 2.01026 13.83372 -0.015745 0.111008 0.021178 9.31617 14.04534 13.83372 -0.015745 -0.111008 0.021178 7.49826 1.99362 2.01567 0.013522 0.133640 -0.224312 7.49826 14.06198 2.01567 0.013522 -0.133640 -0.224312 6.28864 10.03947 11.90592 -0.004214 0.055301 0.016292 6.28864 6.01613 11.90592 -0.004214 -0.055301 0.016292 0.00526 3.19667 14.80544 -0.027966 -0.040107 -0.148292 0.00526 12.85893 14.80544 -0.027966 0.040107 -0.148292 7.20380 3.21915 1.03334 0.138031 -0.000136 0.161648 7.20380 12.83645 1.03334 0.138031 0.000136 0.161648 5.99784 11.22464 10.93120 -0.038369 -0.008530 -0.046781 5.99784 4.83096 10.93120 -0.038369 0.008530 -0.046781 5.91042 0.00000 3.90562 0.057112 0.000000 -0.330711 1.28828 0.00000 11.94479 -0.035877 0.000000 -0.196172 4.70070 8.02780 13.79461 0.087667 0.000000 -0.453204 4.53282 0.00000 4.74735 -0.211189 0.000000 -0.093758 2.66780 0.00000 11.10343 -0.158967 0.000000 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-0.176070 2.77822 14.26801 4.27501 0.083894 -0.043632 -0.371506 2.77822 1.78759 4.27501 0.083894 0.043632 -0.371506 0.27894 0.00000 13.66255 0.016807 0.000000 -0.293695 6.90448 0.00000 2.15393 -0.151127 0.000000 -0.050212 5.72434 8.02780 12.01610 0.003654 0.000000 -0.278722 6.48941 0.00000 14.98039 0.038747 0.000000 -0.187847 0.73373 0.00000 0.87384 0.154075 0.000000 0.272249 9.11601 8.02780 10.70961 0.003373 0.000000 -0.256850 1.56261 6.24252 14.17030 -0.025167 -0.007919 -0.251044 1.56261 9.81308 14.17030 -0.025167 0.007919 -0.251044 5.65018 6.21349 1.64539 0.120723 -0.247268 -0.066651 5.65018 9.84211 1.64539 0.120723 0.247268 -0.066651 4.43406 14.26904 11.50848 -0.037129 -0.001370 -0.274677 4.43406 1.78656 11.50848 -0.037129 0.001370 -0.274677 ----------------------------------------------------------------------------------- total drift: 0.047741 0.000000 0.030867 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1364.4882408678 eV energy without entropy= -1364.4344068633 energy(sigma->0) = -1364.46132387 d Force = 0.3832336E-01[ 0.165E-02, 0.750E-01] d Energy = 0.3811007E-01 0.213E-03 d Force =-0.1809739E+02[-0.181E+02,-0.181E+02] d Ewald =-0.1809713E+02-0.259E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3316353E+00 (-0.4634083E+01) number of electron 1119.9999875 magnetization augmentation part 69.9825365 magnetization free energy = -0.134252885140E+04 energy without entropy= -0.134248614327E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.4309433E+00 (-0.6364796E+00) number of electron 1119.9999875 magnetization augmentation part 69.5070384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4107 0.4107 free energy = -0.134295979471E+04 energy without entropy= -0.134289090986E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2155456E+00 (-0.8567613E+00) number of electron 1119.9999875 magnetization augmentation part 70.0559146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7082 1.1528 0.2635 free energy = -0.134274424914E+04 energy without entropy= -0.134271674613E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1474005E-01 (-0.1541590E+00) number of electron 1119.9999874 magnetization augmentation part 69.7876121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5681 1.2024 0.2509 0.2509 free energy = -0.134275898919E+04 energy without entropy= -0.134270654328E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1083822E+00 (-0.1278154E-01) number of electron 1119.9999875 magnetization augmentation part 69.8721015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6263 1.2840 0.2644 0.4785 0.4785 free energy = -0.134265060694E+04 energy without entropy= -0.134259694914E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.1869826E-01 (-0.2463037E-01) number of electron 1119.9999876 magnetization augmentation part 70.0269623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7096 1.6305 0.9321 0.2876 0.3489 0.3489 free energy = -0.134263190868E+04 energy without entropy= -0.134260218629E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8813506E-02 (-0.4974930E-01) number of electron 1119.9999875 magnetization augmentation part 69.7967000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6463 1.6442 0.9108 0.3723 0.3723 0.2892 0.2892 free energy = -0.134262309518E+04 energy without entropy= -0.134257246170E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1473440E-01 (-0.6495142E-02) number of electron 1119.9999875 magnetization augmentation part 69.8264539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6614 1.8256 0.9004 0.4018 0.4018 0.3120 0.3942 0.3942 free energy = -0.134260836078E+04 energy without entropy= -0.134255560963E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2148625E-02 (-0.1613635E-02) number of electron 1119.9999875 magnetization augmentation part 69.8263541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6981 1.9263 0.8931 0.7293 0.7293 0.3804 0.3804 0.2730 0.2730 free energy = -0.134261050940E+04 energy without entropy= -0.134255742503E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.3320376E-03 (-0.2428930E-03) number of electron 1119.9999875 magnetization augmentation part 69.8378202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8149 2.1768 1.2264 1.2264 0.9483 0.3797 0.3797 0.4110 0.2929 0.2929 free energy = -0.134261017736E+04 energy without entropy= -0.134255685702E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.3632366E-02 (-0.2398992E-02) number of electron 1119.9999875 magnetization augmentation part 69.8725021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8178 2.1690 1.2825 1.2825 0.8261 0.8261 0.3837 0.3837 0.4395 0.2923 0.2923 free energy = -0.134260654500E+04 energy without entropy= -0.134255379905E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1191492E-03 (-0.1399500E-03) number of electron 1119.9999875 magnetization augmentation part 69.8642929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8306 2.2712 1.0848 1.0848 1.1311 1.1311 0.6536 0.3830 0.3830 0.4289 0.2926 0.2926 free energy = -0.134260642585E+04 energy without entropy= -0.134255321330E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1663755E-04 (-0.2939305E-04) number of electron 1119.9999875 magnetization augmentation part 69.8642929 magnetization free energy = -0.134260640921E+04 energy without entropy= -0.134255309829E+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 -40.0354 2 -40.1314 3 -40.0515 4 -40.0515 5 -44.2498 6 -44.2498 7 -42.7121 8 -42.7121 9 -42.7538 10 -42.7467 11 -41.3126 12 -41.3126 13 -40.0546 14 -40.0546 15 -42.6642 16 -42.6642 17 -95.1938 18 -95.1938 19 -95.1849 20 -95.1849 21 -99.3382 22 -99.3382 23 -98.8995 24 -98.8995 25 -96.5635 26 -96.5635 27 -98.3728 28 -98.3728 29 -96.2579 30 -96.2579 31 -98.1182 32 -98.1182 33 -74.9905 34 -74.9905 35 -74.9530 36 -74.9530 37 -74.9442 38 -74.9442 39 -75.0633 40 -75.0633 41 -75.0769 42 -75.0769 43 -74.9284 44 -74.9284 45 -74.4662 46 -74.4662 47 -74.4583 48 -74.4583 49 -76.6918 50 -76.1500 51 -76.1500 52 -76.4384 53 -76.4384 54 -78.4451 55 -78.4451 56 -78.7980 57 -78.7980 58 -78.7490 59 -78.7490 60 -78.9678 61 -78.9678 62 -78.6003 63 -78.6003 64 -78.5149 65 -78.5149 66 -79.1224 67 -79.1224 68 -78.3262 69 -78.3262 70 -79.0150 71 -79.8450 72 -79.8450 73 -78.8467 74 -78.8467 75 -79.1737 76 -79.1737 77 -79.9357 78 -79.9357 79 -78.9823 80 -75.7902 81 -75.7902 82 -77.7403 83 -77.7403 84 -76.0397 85 -76.0397 86 -77.9469 87 -77.9469 88 -75.9839 89 -75.9839 90 -77.8869 91 -77.8869 92 -76.2210 93 -76.2210 94 -78.1063 95 -78.1063 96 -75.9510 97 -75.9510 98 -77.8853 99 -77.8853 100 -75.8662 101 -75.8662 102 -77.7904 103 -77.7904 104 -76.2751 105 -76.2751 106 -77.7875 107 -77.7875 108 -75.7101 109 -75.7101 110 -77.3631 111 -77.3631 112 -76.5510 113 -78.6066 114 -78.7210 115 -78.3428 116 -76.1427 117 -76.6964 118 -77.3655 119 -77.3655 120 -79.9242 121 -79.9242 122 -77.4458 123 -77.4458 124 -76.2349 125 -76.2349 126 -78.2091 127 -78.2091 128 -76.6697 129 -76.6697 130 -78.8312 131 -78.8312 132 -77.1513 133 -77.1513 134 -80.6704 135 -80.6704 136 -77.7001 137 -77.7001 138 -79.5547 139 -77.8180 140 -77.1278 141 -40.5104 142 -40.6312 143 -39.9822 144 -39.9822 145 -39.2869 146 -39.2869 147 -40.1620 148 -40.1620 149 -39.6979 150 -39.6979 151 -42.7365 152 -42.8727 153 -42.6378 154 -42.6378 155 -43.0742 156 -43.0742 157 -42.5069 158 -42.5069 159 -42.5307 160 -42.5307 161 -43.0120 162 -43.0120 163 -42.7260 164 -42.7260 165 -43.2928 166 -43.2928 167 -42.8827 168 -42.8827 169 -42.7460 170 -42.7431 171 -40.3364 172 -41.8063 173 -40.4509 174 -42.5977 175 -42.1542 176 -41.0831 177 -39.6285 178 -40.5360 179 -42.7083 180 -42.5387 181 -40.2062 182 -40.5620 183 -40.7353 184 -40.7353 185 -42.8224 186 -42.8224 187 -40.2835 188 -40.2835 189 -40.6768 190 -40.6768 191 -42.9348 192 -42.9348 193 -41.0666 194 -41.0666 195 -39.8466 196 -39.8466 197 -41.3082 198 -41.3082 199 -39.9025 200 -39.9025 201 -41.8258 202 -41.8258 203 -40.5025 204 -40.5025 205 -42.4478 206 -42.4478 207 -40.2103 208 -40.2103 209 -42.2215 210 -42.2215 211 -40.6962 212 -40.6962 213 -43.6798 214 -43.6798 215 -41.1573 216 -41.1573 217 -40.2006 218 -40.2006 219 -44.4017 220 -44.4017 221 -41.3054 222 -41.3054 223 -43.1569 224 -40.9956 225 -40.9299 226 -43.3537 227 -41.4419 228 -40.8687 229 -40.8311 230 -39.4317 231 -39.9022 232 -39.9022 233 -39.9945 234 -38.1652 235 -37.4971 236 -37.1170 237 -40.9065 238 -37.8300 239 -37.0642 240 -37.0642 241 -40.6513 242 -40.6513 243 -37.6626 244 -37.6626 245 -98.4255 246 -97.7151 247 -98.1041 248 -98.1041 249 -96.0555 250 -98.5990 251 -96.4355 252 -95.2848 253 -97.5859 254 -96.1389 255 -95.3436 256 -95.3436 257 -97.7009 258 -97.7009 259 -95.9270 260 -95.9270 E-fermi : -0.9484 XC(G=0): -5.2768 alpha+bet : -4.4302 Fermi energy: -0.9484117448 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6156 2.00000 2 -33.5282 2.00000 3 -33.3556 2.00000 4 -33.3555 2.00000 5 -32.7125 2.00000 6 -32.6302 2.00000 7 -32.6302 2.00000 8 -32.1661 2.00000 9 -30.8821 2.00000 10 -30.5651 2.00000 11 -30.3895 2.00000 12 -30.3894 2.00000 13 -30.2145 2.00000 14 -29.8525 2.00000 15 -29.7934 2.00000 16 -29.7933 2.00000 17 -27.7323 2.00000 18 -27.7266 2.00000 19 -27.2602 2.00000 20 -27.2550 2.00000 21 -26.7762 2.00000 22 -26.7700 2.00000 23 -26.5023 2.00000 24 -26.4970 2.00000 25 -25.1967 2.00000 26 -25.1937 2.00000 27 -24.9051 2.00000 28 -24.8990 2.00000 29 -24.5998 2.00000 30 -24.5947 2.00000 31 -24.5377 2.00000 32 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-0.006768 0.019619 0.242963 7.98417 2.23091 18.96017 0.290532 0.128388 -0.001555 7.98417 13.82469 18.96017 0.290532 -0.128388 -0.001555 9.51735 1.71323 18.82050 -0.049645 0.075475 0.128838 9.51735 14.34237 18.82050 -0.049645 -0.075475 0.128838 1.64977 8.02780 6.03968 -0.022359 0.000000 0.009968 0.83927 8.02780 7.37834 -0.004091 0.000000 0.061523 6.83428 10.47337 2.99966 0.171344 0.090452 0.135888 6.83428 5.58223 2.99966 0.171344 -0.090452 0.135888 7.68854 9.96898 4.25646 0.019205 0.162930 -0.100777 7.68854 6.08662 4.25646 0.019205 -0.162930 -0.100777 2.48508 13.83009 6.39806 0.011365 -0.056116 0.051813 2.48508 2.22551 6.39806 0.011365 0.056116 0.051813 1.12384 14.31465 6.98934 -0.079681 0.076133 -0.024287 1.12384 1.74095 6.98934 -0.079681 -0.076133 -0.024287 7.61847 10.21416 6.78485 0.005986 -0.002371 0.054640 7.61847 5.84144 6.78485 0.005986 0.002371 0.054640 6.12069 9.71977 6.92573 -0.017629 -0.030104 -0.019703 6.12069 6.33583 6.92573 -0.017629 0.030104 -0.019703 0.91495 10.02480 3.95502 -0.039341 0.050043 0.044005 0.91495 6.03080 3.95502 -0.039341 -0.050043 0.044005 1.20500 11.22651 4.91126 0.034027 -0.047760 -0.190310 1.20500 4.82909 4.91126 0.034027 0.047760 -0.190310 2.52611 8.02780 2.04597 -0.101320 0.000000 -0.010534 3.84821 8.02780 1.22170 0.095042 0.000000 -0.214918 0.44936 0.00000 15.92353 0.023870 0.000000 -0.034381 5.54604 8.02780 9.81111 -0.023991 0.000000 0.053636 9.24164 0.00000 17.25490 -0.013556 0.000000 0.042177 6.37071 8.02780 8.48585 -0.004514 0.000000 0.041487 6.21852 0.00000 6.26604 -0.016811 0.000000 -0.054035 0.99033 0.00000 9.60093 0.011219 0.000000 -0.054764 5.01597 8.02780 16.14619 -0.037239 0.000000 -0.094813 9.35108 8.02780 19.46848 -0.032750 0.000000 0.053040 5.68465 0.00000 7.72833 0.014942 0.000000 0.047174 1.52997 0.00000 8.13150 -0.027796 0.000000 0.075458 4.48611 8.02780 17.61208 -0.059828 0.000000 0.046640 0.34738 8.02780 18.01810 0.052126 0.000000 0.236196 5.65367 2.45595 12.90053 0.002108 0.000409 0.015084 5.65367 13.59965 12.90053 0.002108 -0.000409 0.015084 1.53569 2.46263 2.96318 -0.347407 0.207085 -0.369241 1.53569 13.59297 2.96318 -0.347407 -0.207085 -0.369241 0.34955 10.48213 12.84940 -0.193394 0.084763 -0.205158 0.34955 5.57347 12.84940 -0.193394 -0.084763 -0.205158 6.48551 1.94063 14.14243 -0.000783 0.015515 0.019167 6.48551 14.11497 14.14243 -0.000783 -0.015515 0.019167 0.71292 1.93639 1.69251 0.031737 0.318212 0.104897 0.71292 14.11921 1.69251 0.031737 -0.318212 0.104897 9.11229 9.96629 11.59846 -0.027110 0.111556 0.104265 9.11229 6.08931 11.59846 -0.027110 -0.111556 0.104265 1.28202 5.80519 16.27682 0.002047 -0.056899 0.034190 1.28202 10.25041 16.27682 0.002047 0.056899 0.034190 4.72660 13.83999 9.46469 -0.010133 0.042068 -0.012015 4.72660 2.21561 9.46469 -0.010133 -0.042068 -0.012015 9.52252 6.27905 16.86841 -0.099136 0.033717 -0.054595 9.52252 9.77655 16.86841 -0.099136 -0.033717 -0.054595 6.07676 14.30769 8.87243 -0.051464 -0.009947 -0.034877 6.07676 1.74791 8.87243 -0.051464 0.009947 -0.034877 6.41935 2.19116 16.66534 -0.021138 0.023452 0.022995 6.41935 13.86444 16.66534 -0.021138 -0.023452 0.022995 9.19602 10.21412 9.07125 0.041650 0.001859 -0.022952 9.19602 5.84148 9.07125 0.041650 -0.001859 -0.022952 4.91634 1.69485 16.80629 -0.042939 -0.011175 -0.079486 4.91634 14.36075 16.80629 -0.042939 0.011175 -0.079486 1.07742 9.72800 8.92969 -0.012297 -0.009612 -0.005554 1.07742 6.32760 8.92969 -0.012297 0.009612 -0.005554 9.31621 2.01097 13.83531 -0.006557 0.046578 0.018200 9.31621 14.04463 13.83531 -0.006557 -0.046578 0.018200 7.50169 1.99149 2.01209 -0.039128 0.123353 -0.285898 7.50169 14.06411 2.01209 -0.039128 -0.123353 -0.285898 6.28895 10.04014 11.90784 -0.008111 0.054027 0.000149 6.28895 6.01546 11.90784 -0.008111 -0.054027 0.000149 0.00543 3.19595 14.80430 0.057454 -0.015353 0.025671 0.00543 12.85965 14.80430 0.057454 0.015353 0.025671 7.20599 3.22654 1.02903 0.120263 -0.052276 0.149403 7.20599 12.82906 1.02903 0.120263 0.052276 0.149403 5.99684 11.22468 10.93024 -0.017499 -0.020953 -0.018653 5.99684 4.83092 10.93024 -0.017499 0.020953 -0.018653 5.91152 0.00000 3.90061 -0.028146 0.000000 -0.131423 1.28685 0.00000 11.94301 -0.060348 0.000000 -0.154357 4.69968 8.02780 13.78851 -0.002158 0.000000 -0.170889 4.53066 0.00000 4.74615 -0.081061 0.000000 -0.082237 2.66420 0.00000 11.10421 -0.067500 0.000000 -0.044642 3.33188 8.02780 14.62550 -0.192979 0.000000 -0.059965 8.33633 8.02780 1.88432 -0.225205 0.000000 0.051738 4.70065 8.02780 4.15027 -0.029693 0.000000 0.062595 5.60097 12.94967 4.11879 0.048259 -0.070306 0.353568 5.60097 3.10593 4.11879 0.048259 0.070306 0.353568 0.03098 0.00000 4.09158 -0.037727 0.000000 0.102402 7.16013 0.00000 11.79917 -0.023109 0.000000 0.215041 8.43734 8.02780 13.99430 -0.028989 0.000000 0.214911 3.49712 0.00000 14.06292 -0.048690 0.000000 0.189015 3.67593 0.00000 1.80711 -0.093823 0.000000 -0.067340 2.49548 8.02780 11.73030 -0.029051 0.000000 0.172457 4.39120 4.93108 13.97983 0.016476 -0.045399 0.255680 4.39120 11.12452 13.97983 0.016476 0.045399 0.255680 2.82445 4.97405 1.91359 0.060468 0.204358 0.135904 2.82445 11.08155 1.91359 0.060468 -0.204358 0.135904 1.61378 12.96569 11.82395 0.003761 0.002798 0.284139 1.61378 3.08991 11.82395 0.003761 -0.002798 0.284139 1.45684 8.02780 3.80178 -0.106848 0.000000 -0.112317 7.69259 8.02780 5.09187 0.021989 0.000000 -0.152376 2.78442 14.26715 4.25923 0.069831 -0.049948 -0.316304 2.78442 1.78845 4.25923 0.069831 0.049948 -0.316304 0.27979 0.00000 13.64987 0.000641 0.000000 -0.257881 6.89629 0.00000 2.15267 -0.128811 0.000000 -0.048249 5.72438 8.02780 12.00463 -0.016040 0.000000 -0.234685 6.49085 0.00000 14.97221 0.039608 0.000000 -0.170933 0.74169 0.00000 0.88589 0.120178 0.000000 0.238879 9.11596 8.02780 10.69914 0.007426 0.000000 -0.232225 1.56259 6.24286 14.15949 -0.003184 -0.001419 -0.190903 1.56259 9.81274 14.15949 -0.003184 0.001419 -0.190903 5.65512 6.20158 1.64238 0.085459 -0.207861 -0.090243 5.65512 9.85402 1.64238 0.085459 0.207861 -0.090243 4.43180 14.26909 11.49592 -0.021177 -0.007850 -0.230226 4.43180 1.78651 11.49592 -0.021177 0.007850 -0.230226 ----------------------------------------------------------------------------------- total drift: 0.074828 0.000000 -0.107059 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1364.8865256521 eV energy without entropy= -1364.8332147296 energy(sigma->0) = -1364.85987019 d Force = 0.3989917E+00[ 0.201E+00, 0.597E+00] d Energy = 0.3982848E+00 0.707E-03 d Force =-0.6528030E+02[-0.657E+02,-0.649E+02] d Ewald =-0.6528098E+02 0.678E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.398285 1 .order -0.398992 -0.597105 -0.200879 (g-gl).g = 0.193E+01 g.g = 0.203E+01 gl.gl = 0.138E+01 g(Force) = 0.203E+01 g(Stress)= 0.000E+00 ortho = 0.674E-02 gamma = 1.40118 trial = 0.29305 opt step = 0.44161 (harmonic = 0.44161) maximal distance =0.05436331 next E = -1364.938153 (d E = -0.44991) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3611775E-01 (-0.1191177E+01) number of electron 1119.9999859 magnetization augmentation part 69.9296651 magnetization free energy = -0.134264254360E+04 energy without entropy= -0.134259401939E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1338873E+00 (-0.2023411E+00) number of electron 1119.9999860 magnetization augmentation part 69.7482916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4235 0.4235 free energy = -0.134277643085E+04 energy without entropy= -0.134271672349E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.8412535E-01 (-0.1437227E+00) number of electron 1119.9999858 magnetization augmentation part 69.8312668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5887 0.9324 0.2451 free energy = -0.134269230551E+04 energy without entropy= -0.134263914397E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.5715537E-01 (-0.7941048E-01) number of electron 1119.9999860 magnetization augmentation part 70.1131936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5487 1.1880 0.2290 0.2290 free energy = -0.134274946088E+04 energy without entropy= -0.134274561255E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.8402433E-01 (-0.1887685E-01) number of electron 1119.9999860 magnetization augmentation part 69.8369234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5935 1.2986 0.6442 0.2157 0.2157 free energy = -0.134266543655E+04 energy without entropy= -0.134261205678E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1119255E-02 (-0.7112040E-02) number of electron 1119.9999859 magnetization augmentation part 69.9204352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7062 1.7174 0.7671 0.6280 0.2092 0.2092 free energy = -0.134266431729E+04 energy without entropy= -0.134261573660E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1312628E-02 (-0.3153104E-02) number of electron 1119.9999859 magnetization augmentation part 69.8455550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7902 2.0971 0.9917 0.6165 0.6165 0.2096 0.2096 free energy = -0.134266300466E+04 energy without entropy= -0.134260982667E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.7410970E-03 (-0.7585646E-03) number of electron 1119.9999859 magnetization augmentation part 69.8682642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8003 2.1718 0.9532 0.9532 0.5523 0.5523 0.2098 0.2098 free energy = -0.134266226357E+04 energy without entropy= -0.134260962011E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.2735396E-05 (-0.1058673E-03) number of electron 1119.9999859 magnetization augmentation part 69.8806877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8511 2.2763 1.1181 1.1181 0.6371 0.6371 0.6028 0.2098 0.2098 free energy = -0.134266226630E+04 energy without entropy= -0.134261014745E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2756418E-04 (-0.1451638E-03) number of electron 1119.9999859 magnetization augmentation part 69.8647363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 2.3768 1.3705 1.3705 0.2098 0.2098 0.7957 0.6096 0.6096 0.5910 free energy = -0.134266223874E+04 energy without entropy= -0.134260941612E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7687675E-05 (-0.2383264E-04) number of electron 1119.9999859 magnetization augmentation part 69.8647363 magnetization free energy = -0.134266223105E+04 energy without entropy= -0.134260957579E+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 -40.0460 2 -40.0883 3 -40.0326 4 -40.0326 5 -44.2676 6 -44.2676 7 -42.6963 8 -42.6963 9 -42.7561 10 -42.7519 11 -41.3137 12 -41.3137 13 -40.0440 14 -40.0440 15 -42.6467 16 -42.6467 17 -95.2164 18 -95.2164 19 -95.1560 20 -95.1560 21 -99.3483 22 -99.3483 23 -98.8869 24 -98.8869 25 -96.5502 26 -96.5502 27 -98.3707 28 -98.3707 29 -96.2143 30 -96.2143 31 -98.1286 32 -98.1286 33 -74.9611 34 -74.9611 35 -75.0006 36 -75.0006 37 -74.9742 38 -74.9742 39 -75.1263 40 -75.1263 41 -75.0506 42 -75.0506 43 -74.8432 44 -74.8432 45 -74.4180 46 -74.4180 47 -74.4688 48 -74.4688 49 -76.6540 50 -76.1346 51 -76.1346 52 -76.4104 53 -76.4104 54 -78.4318 55 -78.4318 56 -78.7963 57 -78.7963 58 -78.7572 59 -78.7572 60 -78.9540 61 -78.9540 62 -78.5852 63 -78.5852 64 -78.5010 65 -78.5010 66 -79.1803 67 -79.1803 68 -78.3161 69 -78.3161 70 -79.0090 71 -79.8783 72 -79.8783 73 -78.8295 74 -78.8295 75 -79.1611 76 -79.1611 77 -79.9607 78 -79.9607 79 -79.0233 80 -75.7541 81 -75.7541 82 -77.7217 83 -77.7217 84 -76.0114 85 -76.0114 86 -77.9305 87 -77.9305 88 -75.9711 89 -75.9711 90 -77.8752 91 -77.8752 92 -76.1964 93 -76.1964 94 -78.1338 95 -78.1338 96 -75.8956 97 -75.8956 98 -77.9138 99 -77.9138 100 -75.8187 101 -75.8187 102 -77.7659 103 -77.7659 104 -76.2943 105 -76.2943 106 -77.7802 107 -77.7802 108 -75.6741 109 -75.6741 110 -77.4232 111 -77.4232 112 -76.5050 113 -78.6130 114 -78.7079 115 -78.3405 116 -76.1262 117 -76.6901 118 -77.3699 119 -77.3699 120 -79.9416 121 -79.9416 122 -77.4465 123 -77.4465 124 -76.2153 125 -76.2153 126 -78.2040 127 -78.2040 128 -76.6312 129 -76.6312 130 -78.8381 131 -78.8381 132 -77.1427 133 -77.1427 134 -80.6698 135 -80.6698 136 -77.6959 137 -77.6959 138 -79.5438 139 -77.7953 140 -77.1367 141 -40.4466 142 -40.5541 143 -39.9640 144 -39.9640 145 -39.2698 146 -39.2698 147 -40.1626 148 -40.1626 149 -39.6436 150 -39.6436 151 -42.7079 152 -42.8699 153 -42.6942 154 -42.6942 155 -43.1342 156 -43.1342 157 -42.4539 158 -42.4539 159 -42.5056 160 -42.5056 161 -43.0208 162 -43.0208 163 -42.6777 164 -42.6777 165 -43.3317 166 -43.3317 167 -42.9395 168 -42.9395 169 -42.7803 170 -42.7753 171 -40.2613 172 -41.8190 173 -40.3967 174 -42.6287 175 -42.1100 176 -41.0903 177 -39.5717 178 -40.5096 179 -42.6967 180 -42.5736 181 -40.1968 182 -40.4342 183 -40.7461 184 -40.7461 185 -42.8647 186 -42.8647 187 -40.3132 188 -40.3132 189 -40.6921 190 -40.6921 191 -42.9793 192 -42.9793 193 -41.0638 194 -41.0638 195 -39.7963 196 -39.7963 197 -41.2998 198 -41.2998 199 -39.8675 200 -39.8675 201 -41.8447 202 -41.8447 203 -40.4806 204 -40.4806 205 -42.4701 206 -42.4701 207 -40.1288 208 -40.1288 209 -42.2376 210 -42.2376 211 -40.6960 212 -40.6960 213 -43.6887 214 -43.6887 215 -41.1584 216 -41.1584 217 -40.2009 218 -40.2009 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-0.054307 0.183501 2.48693 2.22649 6.39775 -0.075185 0.054307 0.183501 1.12358 14.31595 6.98989 -0.057514 0.053260 -0.017910 1.12358 1.73965 6.98989 -0.057514 -0.053260 -0.017910 7.61898 10.21415 6.78613 0.055900 -0.003922 0.017940 7.61898 5.84145 6.78613 0.055900 0.003922 0.017940 6.11966 9.71825 6.92539 0.075893 0.050282 0.037896 6.11966 6.33735 6.92539 0.075893 -0.050282 0.037896 0.91480 10.02391 3.95647 -0.035052 -0.003996 0.042069 0.91480 6.03169 3.95647 -0.035052 0.003996 0.042069 1.20448 11.22615 4.90762 0.106286 -0.025087 -0.044692 1.20448 4.82945 4.90762 0.106286 0.025087 -0.044692 2.52996 8.02780 2.04519 -0.148944 0.000000 -0.022764 3.84562 8.02780 1.22182 0.090611 0.000000 -0.260285 0.44787 0.00000 15.92161 0.058104 0.000000 0.109312 5.54634 8.02780 9.81090 -0.018929 0.000000 0.094848 9.24202 0.00000 17.25447 -0.005944 0.000000 0.053766 6.37036 8.02780 8.48832 0.091436 0.000000 -0.002602 6.21760 0.00000 6.26528 0.025311 0.000000 0.052031 0.99109 0.00000 9.60110 0.040370 0.000000 0.001351 5.01447 8.02780 16.14402 0.021105 0.000000 0.067766 9.34807 8.02780 19.47130 -0.049459 0.000000 -0.040377 5.68534 0.00000 7.72912 0.013988 0.000000 0.052073 1.52974 0.00000 8.13360 0.105012 0.000000 -0.000276 4.48687 8.02780 17.61266 -0.097878 0.000000 0.067995 0.35589 8.02780 18.01797 -0.368719 0.000000 0.467496 5.65345 2.45621 12.90139 -0.007678 -0.011949 -0.000531 5.65345 13.59939 12.90139 -0.007678 0.011949 -0.000531 1.53162 2.46535 2.96210 -0.272452 0.160199 -0.331869 1.53162 13.59025 2.96210 -0.272452 -0.160199 -0.331869 0.34807 10.48306 12.84923 -0.131694 0.049579 -0.156612 0.34807 5.57254 12.84923 -0.131694 -0.049579 -0.156612 6.48567 1.94156 14.14311 0.004994 -0.047812 0.054170 6.48567 14.11404 14.14311 0.004994 0.047812 0.054170 0.71258 1.93902 1.69154 0.027389 0.232717 0.063868 0.71258 14.11658 1.69154 0.027389 -0.232717 0.063868 9.11106 9.96635 11.59903 -0.015241 0.125787 0.117748 9.11106 6.08925 11.59903 -0.015241 -0.125787 0.117748 1.28327 5.80461 16.27599 -0.067353 -0.059806 0.151118 1.28327 10.25099 16.27599 -0.067353 0.059806 0.151118 4.72759 13.84078 9.46489 -0.035207 0.041645 0.009774 4.72759 2.21482 9.46489 -0.035207 -0.041645 0.009774 9.52167 6.27916 16.86810 -0.068703 0.013278 -0.044839 9.52167 9.77644 16.86810 -0.068703 -0.013278 -0.044839 6.07557 14.30711 8.87339 -0.009381 0.019019 -0.032392 6.07557 1.74849 8.87339 -0.009381 -0.019019 -0.032392 6.42002 2.19188 16.66588 0.015396 0.019122 -0.009291 6.42002 13.86372 16.66588 0.015396 -0.019122 -0.009291 9.19751 10.21416 9.07119 -0.029510 -0.000276 0.022237 9.19751 5.84144 9.07119 -0.029510 0.000276 0.022237 4.91460 1.69375 16.80504 0.053714 0.068436 -0.015553 4.91460 14.36185 16.80504 0.053714 -0.068436 -0.015553 1.07665 9.72875 8.93034 -0.001714 -0.026892 -0.004367 1.07665 6.32685 8.93034 -0.001714 0.026892 -0.004367 9.31623 2.01133 13.83612 -0.002000 0.013337 0.016263 9.31623 14.04427 13.83612 -0.002000 -0.013337 0.016263 7.50343 1.99041 2.01028 -0.065867 0.116673 -0.317517 7.50343 14.06519 2.01028 -0.065867 -0.116673 -0.317517 6.28910 10.04049 11.90881 -0.010015 0.054221 -0.008849 6.28910 6.01511 11.90881 -0.010015 -0.054221 -0.008849 0.00552 3.19559 14.80372 0.101836 -0.002913 0.115284 0.00552 12.86001 14.80372 0.101836 0.002913 0.115284 7.20710 3.23029 1.02685 0.111579 -0.078567 0.143966 7.20710 12.82531 1.02685 0.111579 0.078567 0.143966 5.99633 11.22471 10.92976 -0.007120 -0.027008 -0.005546 5.99633 4.83089 10.92976 -0.007120 0.027008 -0.005546 5.91208 0.00000 3.89806 -0.069542 0.000000 -0.035399 1.28612 0.00000 11.94210 -0.072470 0.000000 -0.134073 4.69916 8.02780 13.78541 -0.044640 0.000000 -0.031928 4.52956 0.00000 4.74555 -0.015945 0.000000 -0.076835 2.66237 0.00000 11.10461 -0.020965 0.000000 -0.047124 3.33031 8.02780 14.62427 -0.115801 0.000000 -0.040842 8.33193 8.02780 1.88469 -0.228895 0.000000 0.056548 4.70024 8.02780 4.15105 -0.030485 0.000000 0.066876 5.60280 12.94746 4.12791 0.033226 -0.059170 0.323721 5.60280 3.10814 4.12791 0.033226 0.059170 0.323721 0.02975 0.00000 4.09382 -0.026194 0.000000 0.097957 7.15969 0.00000 11.80416 -0.031352 0.000000 0.207512 8.43676 8.02780 13.99940 -0.029243 0.000000 0.201103 3.49617 0.00000 14.06789 -0.048151 0.000000 0.179587 3.67253 0.00000 1.80595 -0.075647 0.000000 -0.066034 2.49499 8.02780 11.73515 -0.033645 0.000000 0.151727 4.39162 4.93021 13.98548 0.009819 -0.045151 0.246674 4.39162 11.12539 13.98548 0.009819 0.045151 0.246674 2.82624 4.97977 1.91589 0.053374 0.188407 0.141398 2.82624 11.07583 1.91589 0.053374 -0.188407 0.141398 1.61403 12.96582 11.83032 0.000563 0.006654 0.271804 1.61403 3.08978 11.83032 0.000563 -0.006654 0.271804 1.45370 8.02780 3.80081 -0.095993 0.000000 -0.122237 7.69344 8.02780 5.08827 0.018549 0.000000 -0.140959 2.78757 14.26671 4.25122 0.060565 -0.053554 -0.286540 2.78757 1.78889 4.25122 0.060565 0.053554 -0.286540 0.28022 0.00000 13.64344 -0.007339 0.000000 -0.239335 6.89214 0.00000 2.15204 -0.114917 0.000000 -0.047244 5.72441 8.02780 11.99882 -0.026275 0.000000 -0.211694 6.49158 0.00000 14.96807 0.039240 0.000000 -0.161278 0.74573 0.00000 0.89200 0.100532 0.000000 0.221142 9.11594 8.02780 10.69383 0.009524 0.000000 -0.217882 1.56257 6.24303 14.15401 0.008191 0.001806 -0.159908 1.56257 9.81257 14.15401 0.008191 -0.001806 -0.159908 5.65762 6.19554 1.64086 0.068940 -0.185724 -0.102782 5.65762 9.86006 1.64086 0.068940 0.185724 -0.102782 4.43065 14.26912 11.48956 -0.013099 -0.011173 -0.205541 4.43065 1.78648 11.48956 -0.013099 0.011173 -0.205541 ----------------------------------------------------------------------------------- total drift: 0.116035 0.000000 -0.028837 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1364.9354672763 eV energy without entropy= -1364.8828120159 energy(sigma->0) = -1364.90913965 d Force = 0.4907275E-01[-0.370E-02, 0.102E+00] d Energy = 0.4894162E-01 0.131E-03 d Force =-0.3340175E+02[-0.335E+02,-0.333E+02] d Ewald =-0.3340182E+02 0.674E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1672304E+00 (-0.2202461E+01) number of electron 1119.9999856 magnetization augmentation part 70.0891209 magnetization free energy = -0.134282946917E+04 energy without entropy= -0.134280057143E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.3921493E+00 (-0.6320833E+00) number of electron 1119.9999854 magnetization augmentation part 69.5216767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4096 0.4096 free energy = -0.134322161851E+04 energy without entropy= -0.134315232641E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.3190214E+00 (-0.3917440E+00) number of electron 1119.9999856 magnetization augmentation part 70.0013897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6825 1.0773 0.2876 free energy = -0.134290259712E+04 energy without entropy= -0.134285881223E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.2813594E-01 (-0.3632203E-01) number of electron 1119.9999855 magnetization augmentation part 70.0583217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6930 1.3229 0.3407 0.4156 free energy = -0.134287446118E+04 energy without entropy= -0.134283998818E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.9720800E-02 (-0.6869582E-01) number of electron 1119.9999856 magnetization augmentation part 69.8421933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7337 1.5839 0.8327 0.2678 0.2503 free energy = -0.134288418198E+04 energy without entropy= -0.134283581892E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1476240E-01 (-0.3523261E-01) number of electron 1119.9999855 magnetization augmentation part 69.8547496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7144 1.6954 0.8917 0.4324 0.3586 0.1936 free energy = -0.134286941957E+04 energy without entropy= -0.134281871451E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1260730E-01 (-0.1504206E-01) number of electron 1119.9999855 magnetization augmentation part 69.9792276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7649 1.9746 0.8403 0.8403 0.3677 0.3677 0.1987 free energy = -0.134285681227E+04 energy without entropy= -0.134280967041E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.2402849E-03 (-0.3544574E-02) number of electron 1119.9999855 magnetization augmentation part 69.8952541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8370 2.1798 0.9730 0.9730 0.8459 0.3437 0.3437 0.1996 free energy = -0.134285657199E+04 energy without entropy= -0.134280413224E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.8467606E-03 (-0.1489540E-02) number of electron 1119.9999855 magnetization augmentation part 69.9491152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8891 2.2880 1.2793 1.2793 0.6978 0.6978 0.3353 0.3353 0.1999 free energy = -0.134285572523E+04 energy without entropy= -0.134280593951E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.2201481E-03 (-0.1830394E-03) number of electron 1119.9999855 magnetization augmentation part 69.9396404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9210 2.4609 1.3980 1.3980 0.8956 0.6317 0.6317 0.3365 0.3365 0.1999 free energy = -0.134285550508E+04 energy without entropy= -0.134280489230E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.6748822E-04 (-0.5115842E-04) number of electron 1119.9999855 magnetization augmentation part 69.9396404 magnetization free energy = -0.134285543759E+04 energy without entropy= -0.134280434373E+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 -40.0520 2 -40.1121 3 -40.0205 4 -40.0205 5 -44.2875 6 -44.2875 7 -42.7237 8 -42.7237 9 -42.7716 10 -42.7656 11 -41.3027 12 -41.3027 13 -40.0310 14 -40.0310 15 -42.6595 16 -42.6595 17 -95.1574 18 -95.1574 19 -95.1366 20 -95.1366 21 -99.3731 22 -99.3731 23 -98.8994 24 -98.8994 25 -96.5275 26 -96.5275 27 -98.3702 28 -98.3702 29 -96.2015 30 -96.2015 31 -98.1183 32 -98.1183 33 -74.9303 34 -74.9303 35 -74.9200 36 -74.9200 37 -74.8928 38 -74.8928 39 -75.0885 40 -75.0885 41 -75.0510 42 -75.0510 43 -74.8559 44 -74.8559 45 -74.4358 46 -74.4358 47 -74.4522 48 -74.4522 49 -76.6563 50 -76.1133 51 -76.1133 52 -76.3906 53 -76.3906 54 -78.4444 55 -78.4444 56 -78.8456 57 -78.8456 58 -78.7915 59 -78.7915 60 -78.9862 61 -78.9862 62 -78.5848 63 -78.5848 64 -78.5382 65 -78.5382 66 -79.1874 67 -79.1874 68 -78.3080 69 -78.3080 70 -79.0188 71 -79.9229 72 -79.9229 73 -78.8494 74 -78.8494 75 -79.1747 76 -79.1747 77 -79.9917 78 -79.9917 79 -79.0532 80 -75.7374 81 -75.7374 82 -77.7397 83 -77.7397 84 -76.0084 85 -76.0084 86 -77.9244 87 -77.9244 88 -75.9527 89 -75.9527 90 -77.9008 91 -77.9008 92 -76.1647 93 -76.1647 94 -78.1291 95 -78.1291 96 -75.8967 97 -75.8967 98 -77.9178 99 -77.9178 100 -75.8225 101 -75.8225 102 -77.8112 103 -77.8112 104 -76.2700 105 -76.2700 106 -77.7724 107 -77.7724 108 -75.6256 109 -75.6256 110 -77.3367 111 -77.3367 112 -76.4992 113 -78.6160 114 -78.7066 115 -78.3597 116 -76.0960 117 -76.6732 118 -77.3676 119 -77.3676 120 -79.9896 121 -79.9896 122 -77.4475 123 -77.4475 124 -76.1815 125 -76.1815 126 -78.2009 127 -78.2009 128 -76.6115 129 -76.6115 130 -78.8507 131 -78.8507 132 -77.1346 133 -77.1346 134 -80.6820 135 -80.6820 136 -77.6804 137 -77.6804 138 -79.5297 139 -77.7698 140 -77.1143 141 -40.4605 142 -40.5712 143 -39.9953 144 -39.9953 145 -39.2414 146 -39.2414 147 -40.1676 148 -40.1676 149 -39.6235 150 -39.6235 151 -42.7328 152 -42.8584 153 -42.8071 154 -42.8071 155 -43.2194 156 -43.2194 157 -42.4988 158 -42.4988 159 -42.4765 160 -42.4765 161 -43.0213 162 -43.0213 163 -42.6945 164 -42.6945 165 -43.3894 166 -43.3894 167 -42.9987 168 -42.9987 169 -42.8180 170 -42.7917 171 -40.2786 172 -41.8205 173 -40.3654 174 -42.6408 175 -42.0932 176 -41.1309 177 -39.5264 178 -40.4660 179 -42.6840 180 -42.5956 181 -40.1323 182 -40.4924 183 -40.7565 184 -40.7565 185 -43.0192 186 -43.0192 187 -40.3833 188 -40.3833 189 -40.6911 190 -40.6911 191 -43.0750 192 -43.0750 193 -41.0911 194 -41.0911 195 -39.7822 196 -39.7822 197 -41.2996 198 -41.2996 199 -39.7901 200 -39.7901 201 -41.8661 202 -41.8661 203 -40.4515 204 -40.4515 205 -42.4924 206 -42.4924 207 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4.25497 0.028550 0.077351 0.023404 2.48741 13.82740 6.40033 -0.018702 -0.059498 0.094147 2.48741 2.22820 6.40033 -0.018702 0.059498 0.094147 1.12245 14.31793 6.99010 0.107751 -0.041884 0.028270 1.12245 1.73767 6.99010 0.107751 0.041884 0.028270 7.62030 10.21407 6.78755 -0.001863 -0.004362 0.060392 7.62030 5.84153 6.78755 -0.001863 0.004362 0.060392 6.11992 9.71769 6.92567 0.061394 0.045517 0.026422 6.11992 6.33791 6.92567 0.061394 -0.045517 0.026422 0.91412 10.02305 3.95841 -0.027737 -0.121598 0.033950 0.91412 6.03255 3.95841 -0.027737 0.121598 0.033950 1.20567 11.22544 4.90370 0.153910 -0.011795 0.049491 1.20567 4.83016 4.90370 0.153910 0.011795 0.049491 2.53107 8.02780 2.04413 -0.168081 0.000000 0.013767 3.84473 8.02780 1.21788 0.043016 0.000000 -0.267326 0.44745 0.00000 15.92161 0.051890 0.000000 0.033314 5.54631 8.02780 9.81219 -0.004239 0.000000 0.163595 9.24227 0.00000 17.25492 0.042991 0.000000 0.035312 6.37148 8.02780 8.49047 0.118161 0.000000 -0.003022 6.21717 0.00000 6.26541 0.045777 0.000000 0.095885 0.99239 0.00000 9.60127 0.086172 0.000000 0.138689 5.01346 8.02780 16.14315 0.054326 0.000000 0.133088 9.34462 8.02780 19.47316 -0.065499 0.000000 -0.157590 5.68617 0.00000 7.73063 0.053226 0.000000 0.033349 1.53118 0.00000 8.13546 0.119850 0.000000 0.003222 4.48602 8.02780 17.61424 0.010515 0.000000 0.003657 0.35770 8.02780 18.02512 -0.104344 0.000000 0.292589 5.65312 2.45627 12.90214 -0.031921 -0.029707 -0.029413 5.65312 13.59933 12.90214 -0.031921 0.029707 -0.029413 1.52376 2.47026 2.95597 -0.026718 0.030554 -0.098742 1.52376 13.58534 2.95597 -0.026718 -0.030554 -0.098742 0.34471 10.48465 12.84664 0.032309 -0.035872 -0.002179 0.34471 5.57095 12.84664 0.032309 0.035872 -0.002179 6.48590 1.94165 14.14455 0.000285 -0.067240 0.051578 6.48590 14.11395 14.14455 0.000285 0.067240 0.051578 0.71271 1.94498 1.69167 0.008806 0.065917 -0.022964 0.71271 14.11062 1.69167 0.008806 -0.065917 -0.022964 9.10973 9.96836 11.60138 -0.020970 0.037144 0.067526 9.10973 6.08724 11.60138 -0.020970 -0.037144 0.067526 1.28333 5.80316 16.27759 -0.036879 -0.063224 0.106941 1.28333 10.25244 16.27759 -0.036879 0.063224 0.106941 4.72792 13.84213 9.46522 -0.064997 0.049750 0.068045 4.72792 2.21347 9.46522 -0.064997 -0.049750 0.068045 9.51984 6.27947 16.86712 0.060192 -0.051292 -0.002191 9.51984 9.77613 16.86712 0.060192 0.051292 -0.002191 6.07436 14.30689 8.87373 0.067600 0.057512 -0.003556 6.07436 1.74871 8.87373 0.067600 -0.057512 -0.003556 6.42085 2.19281 16.66622 -0.025776 0.018911 0.022798 6.42085 13.86279 16.66622 -0.025776 -0.018911 0.022798 9.19838 10.21419 9.07149 -0.081694 -0.010372 0.064839 9.19838 5.84141 9.07149 -0.081694 0.010372 0.064839 4.91390 1.69384 16.80368 0.084337 0.090462 -0.000575 4.91390 14.36176 16.80368 0.084337 -0.090462 -0.000575 1.07595 9.72900 8.93085 0.024522 -0.051527 0.017218 1.07595 6.32660 8.93085 0.024522 0.051527 0.017218 9.31622 2.01186 13.83710 0.005586 -0.058065 0.010496 9.31622 14.04374 13.83710 0.005586 0.058065 0.010496 7.50394 1.99127 2.00372 -0.077194 0.097477 -0.303924 7.50394 14.06433 2.00372 -0.077194 -0.097477 -0.303924 6.28908 10.04164 11.90954 -0.013384 0.025335 0.000826 6.28908 6.01396 11.90954 -0.013384 -0.025335 0.000826 0.00718 3.19522 14.80501 0.102799 -0.011887 0.099899 0.00718 12.86038 14.80501 0.102799 0.011887 0.099899 7.20983 3.23239 1.02715 0.061376 -0.035083 0.022045 7.20983 12.82321 1.02715 0.061376 0.035083 0.022045 5.99577 11.22431 10.92924 0.041485 -0.037530 0.101753 5.99577 4.83129 10.92924 0.041485 0.037530 0.101753 5.91149 0.00000 3.89526 -0.092005 0.000000 0.057134 1.28435 0.00000 11.93921 -0.107679 0.000000 -0.024454 4.69800 8.02780 13.78216 -0.050780 0.000000 0.008755 4.52834 0.00000 4.74381 0.110298 0.000000 -0.055130 2.66042 0.00000 11.10423 0.006105 0.000000 -0.036105 3.32712 8.02780 14.62255 0.085444 0.000000 -0.020879 8.32445 8.02780 1.88590 -0.226332 0.000000 0.056986 4.69940 8.02780 4.15277 -0.027014 0.000000 0.061078 5.60495 12.94457 4.14105 0.021554 -0.049190 0.285499 5.60495 3.11103 4.14105 0.021554 0.049190 0.285499 0.02824 0.00000 4.09733 -0.015313 0.000000 0.088139 7.15881 0.00000 11.81182 -0.035465 0.000000 0.186334 8.43578 8.02780 14.00706 -0.033043 0.000000 0.191920 3.49457 0.00000 14.07510 -0.045778 0.000000 0.142454 3.66833 0.00000 1.80389 -0.063796 0.000000 -0.068449 2.49402 8.02780 11.74182 -0.020052 0.000000 0.129232 4.39216 4.92873 13.99434 0.000364 -0.034832 0.219717 4.39216 11.12687 13.99434 0.000364 0.034832 0.219717 2.82865 4.98779 1.92014 0.054857 0.174587 0.135271 2.82865 11.06781 1.92014 0.054857 -0.174587 0.135271 1.61427 12.96603 11.84021 0.010220 0.002545 0.249611 1.61427 3.08957 11.84021 0.010220 -0.002545 0.249611 1.44942 8.02780 3.79804 -0.086255 0.000000 -0.126512 7.69448 8.02780 5.08288 0.013626 0.000000 -0.112537 2.79131 14.26549 4.23965 0.067778 -0.050489 -0.239689 2.79131 1.79011 4.23965 0.067778 0.050489 -0.239689 0.28049 0.00000 13.63400 -0.019406 0.000000 -0.205029 6.88666 0.00000 2.15074 -0.103383 0.000000 -0.053932 5.72402 8.02780 11.99036 -0.026570 0.000000 -0.191899 6.49284 0.00000 14.96188 0.037418 0.000000 -0.137635 0.75088 0.00000 0.90087 0.078560 0.000000 0.196701 9.11607 8.02780 10.68572 0.006622 0.000000 -0.208100 1.56269 6.24322 14.14665 0.022461 0.007283 -0.112127 1.56269 9.81238 14.14665 0.022461 -0.007283 -0.112127 5.66092 6.18728 1.63791 0.039667 -0.158115 -0.124307 5.66092 9.86832 1.63791 0.039667 0.158115 -0.124307 4.42943 14.26897 11.48071 -0.008230 -0.009334 -0.176574 4.42943 1.78663 11.48071 -0.008230 0.009334 -0.176574 ----------------------------------------------------------------------------------- total drift: 0.112411 0.000000 -0.231623 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.1149110753 eV energy without entropy= -1365.0638172131 energy(sigma->0) = -1365.08936414 d Force = 0.1779880E+00[ 0.973E-01, 0.259E+00] d Energy = 0.1794438E+00-0.146E-02 d Force =-0.7234511E+02[-0.727E+02,-0.719E+02] d Ewald =-0.7234378E+02-0.134E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.179444 1 .order -0.177988 -0.258655 -0.097320 (g-gl).g = 0.829E+00 g.g = 0.812E+00 gl.gl = 0.203E+01 g(Force) = 0.812E+00 g(Stress)= 0.000E+00 ortho =-0.249E-01 gamma = 0.40892 trial = 0.32276 opt step = 0.50232 (harmonic = 0.51745) maximal distance =0.02799855 next E = -1365.142233 (d E = -0.20677) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2812215E-01 (-0.6823652E+00) number of electron 1119.9999862 magnetization augmentation part 70.0577075 magnetization free energy = -0.134288362723E+04 energy without entropy= -0.134284389006E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1205483E+00 (-0.1986316E+00) number of electron 1119.9999861 magnetization augmentation part 69.7203000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3785 0.3785 free energy = -0.134300417555E+04 energy without entropy= -0.134293227704E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.9421583E-01 (-0.9442351E-01) number of electron 1119.9999862 magnetization augmentation part 69.9485342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5180 0.7676 0.2683 free energy = -0.134290995972E+04 energy without entropy= -0.134285857492E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.2120949E-01 (-0.5270690E-01) number of electron 1119.9999862 magnetization augmentation part 70.1366232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5820 1.2129 0.2665 0.2665 free energy = -0.134293116921E+04 energy without entropy= -0.134290951024E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3444540E-01 (-0.2935522E-01) number of electron 1119.9999862 magnetization augmentation part 69.8975486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6962 1.4680 0.8225 0.2472 0.2472 free energy = -0.134289672381E+04 energy without entropy= -0.134284606453E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1506923E-02 (-0.1102600E-01) number of electron 1119.9999862 magnetization augmentation part 70.0351602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7646 1.8295 0.8595 0.6508 0.2416 0.2416 free energy = -0.134289521688E+04 energy without entropy= -0.134285246743E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2857999E-02 (-0.1157866E-02) number of electron 1119.9999862 magnetization augmentation part 69.9508538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8862 2.3443 0.9784 0.7549 0.7549 0.2423 0.2423 free energy = -0.134289235888E+04 energy without entropy= -0.134284125540E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.3468088E-03 (-0.2925331E-02) number of electron 1119.9999862 magnetization augmentation part 69.9614482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8524 2.4274 0.8984 0.8984 0.7567 0.2430 0.2430 0.5000 free energy = -0.134289270569E+04 energy without entropy= -0.134284230856E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.5374934E-03 (-0.4708381E-03) number of electron 1119.9999862 magnetization augmentation part 69.9889071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8400 2.5611 1.0433 1.0433 0.2427 0.2427 0.6073 0.4900 0.4900 free energy = -0.134289216820E+04 energy without entropy= -0.134284391554E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.4420031E-03 (-0.6317624E-04) number of electron 1119.9999862 magnetization augmentation part 69.9705120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8667 2.5542 1.1744 1.1744 0.2427 0.2427 0.5998 0.5998 0.6064 0.6064 free energy = -0.134289172620E+04 energy without entropy= -0.134284187449E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1008852E-04 (-0.6779042E-05) number of electron 1119.9999862 magnetization augmentation part 69.9705120 magnetization free energy = -0.134289173629E+04 energy without entropy= -0.134284165234E+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 -40.0548 2 -40.1254 3 -40.0135 4 -40.0135 5 -44.2989 6 -44.2989 7 -42.7382 8 -42.7382 9 -42.7798 10 -42.7721 11 -41.2945 12 -41.2945 13 -40.0223 14 -40.0223 15 -42.6661 16 -42.6661 17 -95.1245 18 -95.1245 19 -95.1249 20 -95.1249 21 -99.3864 22 -99.3864 23 -98.9062 24 -98.9062 25 -96.5128 26 -96.5128 27 -98.3690 28 -98.3690 29 -96.1940 30 -96.1940 31 -98.1104 32 -98.1104 33 -74.9078 34 -74.9078 35 -74.8757 36 -74.8757 37 -74.8475 38 -74.8475 39 -75.0704 40 -75.0704 41 -75.0507 42 -75.0507 43 -74.8640 44 -74.8640 45 -74.4522 46 -74.4522 47 -74.4406 48 -74.4406 49 -76.6580 50 -76.1011 51 -76.1011 52 -76.3787 53 -76.3787 54 -78.4509 55 -78.4509 56 -78.8726 57 -78.8726 58 -78.8101 59 -78.8101 60 -79.0035 61 -79.0035 62 -78.5841 63 -78.5841 64 -78.5585 65 -78.5585 66 -79.1902 67 -79.1902 68 -78.3029 69 -78.3029 70 -79.0242 71 -79.9473 72 -79.9473 73 -78.8597 74 -78.8597 75 -79.1824 76 -79.1824 77 -80.0085 78 -80.0085 79 -79.0696 80 -75.7279 81 -75.7279 82 -77.7476 83 -77.7476 84 -76.0051 85 -76.0051 86 -77.9201 87 -77.9201 88 -75.9410 89 -75.9410 90 -77.9139 91 -77.9139 92 -76.1456 93 -76.1456 94 -78.1254 95 -78.1254 96 -75.8969 97 -75.8969 98 -77.9177 99 -77.9177 100 -75.8241 101 -75.8241 102 -77.8345 103 -77.8345 104 -76.2544 105 -76.2544 106 -77.7674 107 -77.7674 108 -75.5985 109 -75.5985 110 -77.2866 111 -77.2866 112 -76.4957 113 -78.6161 114 -78.7045 115 -78.3698 116 -76.0780 117 -76.6631 118 -77.3649 119 -77.3649 120 -80.0139 121 -80.0139 122 -77.4456 123 -77.4456 124 -76.1608 125 -76.1608 126 -78.1982 127 -78.1982 128 -76.6006 129 -76.6006 130 -78.8568 131 -78.8568 132 -77.1290 133 -77.1290 134 -80.6862 135 -80.6862 136 -77.6694 137 -77.6694 138 -79.5187 139 -77.7551 140 -77.0994 141 -40.4697 142 -40.5822 143 -40.0123 144 -40.0123 145 -39.2252 146 -39.2252 147 -40.1688 148 -40.1688 149 -39.6105 150 -39.6105 151 -42.7472 152 -42.8521 153 -42.8711 154 -42.8711 155 -43.2671 156 -43.2671 157 -42.5232 158 -42.5232 159 -42.4604 160 -42.4604 161 -43.0222 162 -43.0222 163 -42.7042 164 -42.7042 165 -43.4222 166 -43.4222 167 -43.0325 168 -43.0325 169 -42.8391 170 -42.8007 171 -40.2889 172 -41.8193 173 -40.3484 174 -42.6462 175 -42.0822 176 -41.1535 177 -39.4996 178 -40.4402 179 -42.6756 180 -42.6077 181 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0.083863 -0.016488 0.36382 10.23279 8.46998 0.028678 0.012064 -0.073474 0.36382 5.82281 8.46998 0.028678 -0.012064 -0.073474 9.23257 2.99192 13.90832 0.002365 0.090170 0.009213 9.23257 13.06368 13.90832 0.002365 -0.090170 0.009213 7.54343 2.98935 1.90930 0.121589 0.078276 0.248050 7.54343 13.06625 1.90930 0.121589 -0.078276 0.248050 6.38845 11.02167 11.80834 0.018253 0.093275 -0.077347 6.38845 5.03393 11.80834 0.018253 -0.093275 -0.077347 5.50865 0.00000 4.80435 -0.081581 0.000000 -0.112144 1.68152 0.00000 11.01955 -0.007200 0.000000 -0.130453 4.30812 8.02780 14.68659 -0.210924 0.000000 -0.217838 4.32098 0.00000 19.67815 0.001000 0.000000 -0.027890 5.17701 0.00000 18.36305 -0.018814 0.000000 0.036241 3.50108 5.76393 19.32139 -0.075206 -0.025540 0.094147 3.50108 10.29167 19.32139 -0.075206 0.025540 0.094147 4.91712 6.28127 18.78329 -0.085838 -0.040112 0.246809 4.91712 9.77433 18.78329 -0.085838 0.040112 0.246809 7.99263 2.24846 18.96293 0.062297 0.093438 0.199385 7.99263 13.80714 18.96293 0.062297 -0.093438 0.199385 9.52483 1.72124 18.82866 -0.129147 0.065853 0.106924 9.52483 14.33436 18.82866 -0.129147 -0.065853 0.106924 1.64597 8.02780 6.04003 0.007260 0.000000 0.047044 0.84051 8.02780 7.38150 0.084065 0.000000 0.039319 6.83514 10.47465 3.00243 -0.132681 -0.077682 -0.164163 6.83514 5.58095 3.00243 -0.132681 0.077682 -0.164163 7.69059 9.97613 4.25435 0.031079 -0.157147 0.066570 7.69059 6.07947 4.25435 0.031079 0.157147 0.066570 2.48768 13.82645 6.40177 0.013944 -0.061962 0.042700 2.48768 2.22915 6.40177 0.013944 0.061962 0.042700 1.12182 14.31903 6.99022 0.197923 -0.094170 0.052522 1.12182 1.73657 6.99022 0.197923 0.094170 0.052522 7.62103 10.21403 6.78835 -0.033746 -0.004424 0.083549 7.62103 5.84157 6.78835 -0.033746 0.004424 0.083549 6.12007 9.71738 6.92583 0.053766 0.042946 0.019910 6.12007 6.33822 6.92583 0.053766 -0.042946 0.019910 0.91374 10.02258 3.95949 -0.023651 -0.187457 0.029302 0.91374 6.03302 3.95949 -0.023651 0.187457 0.029302 1.20633 11.22504 4.90152 0.180968 -0.004011 0.101397 1.20633 4.83056 4.90152 0.180968 0.004011 0.101397 2.53169 8.02780 2.04355 -0.177919 0.000000 0.033291 3.84424 8.02780 1.21568 0.017408 0.000000 -0.271437 0.44722 0.00000 15.92161 0.048620 0.000000 -0.010014 5.54630 8.02780 9.81291 0.004211 0.000000 0.202375 9.24241 0.00000 17.25518 0.069823 0.000000 0.024736 6.37210 8.02780 8.49167 0.133458 0.000000 -0.003516 6.21694 0.00000 6.26548 0.057041 0.000000 0.118663 0.99311 0.00000 9.60137 0.112540 0.000000 0.216482 5.01291 8.02780 16.14266 0.073039 0.000000 0.167748 9.34270 8.02780 19.47420 -0.073104 0.000000 -0.224499 5.68663 0.00000 7.73148 0.075294 0.000000 0.022444 1.53198 0.00000 8.13650 0.127681 0.000000 0.004928 4.48555 8.02780 17.61512 0.070045 0.000000 -0.032219 0.35871 8.02780 18.02911 0.048797 0.000000 0.192488 5.65294 2.45629 12.90256 -0.045228 -0.039386 -0.045892 5.65294 13.59931 12.90256 -0.045228 0.039386 -0.045892 1.51938 2.47299 2.95256 0.122948 -0.046549 0.044776 1.51938 13.58261 2.95256 0.122948 0.046549 0.044776 0.34284 10.48553 12.84521 0.127673 -0.084961 0.088375 0.34284 5.57007 12.84521 0.127673 0.084961 0.088375 6.48603 1.94170 14.14536 -0.002324 -0.076974 0.048887 6.48603 14.11390 14.14536 -0.002324 0.076974 0.048887 0.71278 1.94829 1.69175 -0.001683 -0.029677 -0.074010 0.71278 14.10731 1.69175 -0.001683 0.029677 -0.074010 9.10900 9.96948 11.60268 -0.024610 -0.012385 0.038910 9.10900 6.08612 11.60268 -0.024610 0.012385 0.038910 1.28336 5.80235 16.27849 -0.019539 -0.065143 0.081544 1.28336 10.25325 16.27849 -0.019539 0.065143 0.081544 4.72810 13.84288 9.46541 -0.081617 0.054232 0.100546 4.72810 2.21272 9.46541 -0.081617 -0.054232 0.100546 9.51882 6.27964 16.86657 0.130354 -0.086130 0.020528 9.51882 9.77596 16.86657 0.130354 0.086130 0.020528 6.07369 14.30677 8.87392 0.111013 0.079188 0.012006 6.07369 1.74883 8.87392 0.111013 -0.079188 0.012006 6.42131 2.19333 16.66641 -0.048262 0.018873 0.040081 6.42131 13.86227 16.66641 -0.048262 -0.018873 0.040081 9.19887 10.21421 9.07165 -0.110464 -0.016007 0.088422 9.19887 5.84139 9.07165 -0.110464 0.016007 0.088422 4.91351 1.69388 16.80293 0.101858 0.102846 0.007447 4.91351 14.36172 16.80293 0.101858 -0.102846 0.007447 1.07556 9.72914 8.93113 0.040007 -0.065316 0.028947 1.07556 6.32646 8.93113 0.040007 0.065316 0.028947 9.31621 2.01215 13.83764 0.009998 -0.097929 0.006848 9.31621 14.04345 13.83764 0.009998 0.097929 0.006848 7.50423 1.99175 2.00008 -0.083253 0.086289 -0.297110 7.50423 14.06385 2.00008 -0.083253 -0.086289 -0.297110 6.28907 10.04228 11.90995 -0.014884 0.009053 0.005777 6.28907 6.01332 11.90995 -0.014884 -0.009053 0.005777 0.00810 3.19502 14.80572 0.103547 -0.016706 0.090750 0.00810 12.86058 14.80572 0.103547 0.016706 0.090750 7.21135 3.23356 1.02732 0.033757 -0.010384 -0.047287 7.21135 12.82204 1.02732 0.033757 0.010384 -0.047287 5.99546 11.22409 10.92895 0.068716 -0.043277 0.160500 5.99546 4.83151 10.92895 0.068716 0.043277 0.160500 5.91116 0.00000 3.89369 -0.103387 0.000000 0.107058 1.28336 0.00000 11.93760 -0.127281 0.000000 0.036861 4.69736 8.02780 13.78035 -0.053958 0.000000 0.031422 4.52766 0.00000 4.74285 0.179701 0.000000 -0.043244 2.65933 0.00000 11.10402 0.022254 0.000000 -0.030230 3.32534 8.02780 14.62159 0.194310 0.000000 -0.010559 8.32029 8.02780 1.88658 -0.223246 0.000000 0.054218 4.69893 8.02780 4.15373 -0.025641 0.000000 0.057692 5.60614 12.94296 4.14836 0.016934 -0.036552 0.264943 5.60614 3.11264 4.14836 0.016934 0.036552 0.264943 0.02740 0.00000 4.09928 -0.010073 0.000000 0.081251 7.15833 0.00000 11.81609 -0.034576 0.000000 0.174622 8.43524 8.02780 14.01132 -0.029669 0.000000 0.185805 3.49368 0.00000 14.07911 -0.048243 0.000000 0.130603 3.66600 0.00000 1.80274 -0.053416 0.000000 -0.067518 2.49349 8.02780 11.74554 -0.017117 0.000000 0.119801 4.39245 4.92791 13.99926 0.002469 -0.026874 0.200132 4.39245 11.12769 13.99926 0.002469 0.026874 0.200132 2.82999 4.99225 1.92251 0.053801 0.168417 0.131769 2.82999 11.06335 1.92251 0.053801 -0.168417 0.131769 1.61440 12.96615 11.84571 0.016892 -0.002588 0.245392 1.61440 3.08945 11.84571 0.016892 0.002588 0.245392 1.44704 8.02780 3.79650 -0.080846 0.000000 -0.129757 7.69506 8.02780 5.07988 0.011741 0.000000 -0.097417 2.79339 14.26481 4.23321 0.071586 -0.049243 -0.212615 2.79339 1.79079 4.23321 0.071586 0.049243 -0.212615 0.28064 0.00000 13.62875 -0.025989 0.000000 -0.185087 6.88362 0.00000 2.15001 -0.094530 0.000000 -0.057580 5.72380 8.02780 11.98565 -0.026021 0.000000 -0.182245 6.49354 0.00000 14.95843 0.036710 0.000000 -0.123006 0.75375 0.00000 0.90581 0.065848 0.000000 0.183504 9.11614 8.02780 10.68121 0.005076 0.000000 -0.201307 1.56275 6.24332 14.14256 0.030771 0.009552 -0.084667 1.56275 9.81228 14.14256 0.030771 -0.009552 -0.084667 5.66276 6.18268 1.63626 0.025408 -0.142128 -0.136008 5.66276 9.87292 1.63626 0.025408 0.142128 -0.136008 4.42875 14.26889 11.47578 -0.004416 -0.007703 -0.158564 4.42875 1.78671 11.47578 -0.004416 0.007703 -0.158564 ----------------------------------------------------------------------------------- total drift: 0.014009 0.000000 -0.221567 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.1430506300 eV energy without entropy= -1365.0929666809 energy(sigma->0) = -1365.11800866 d Force = 0.2779411E-01[ 0.144E-02, 0.541E-01] d Energy = 0.2813955E-01-0.345E-03 d Force =-0.4059391E+02[-0.407E+02,-0.405E+02] d Ewald =-0.4059366E+02-0.243E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1259360E+00 (-0.1991923E+01) number of electron 1119.9999879 magnetization augmentation part 70.0094899 magnetization free energy = -0.134301766218E+04 energy without entropy= -0.134297010193E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.9500674E-01 (-0.1233072E+00) number of electron 1119.9999878 magnetization augmentation part 69.8623483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4719 0.4719 free energy = -0.134311266892E+04 energy without entropy= -0.134306258188E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1593082E-01 (-0.1451709E+00) number of electron 1119.9999879 magnetization augmentation part 70.0246736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6152 0.9595 0.2709 free energy = -0.134309673810E+04 energy without entropy= -0.134305120025E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2744066E-01 (-0.6951431E-02) number of electron 1119.9999879 magnetization augmentation part 70.0649509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5742 0.9886 0.3670 0.3670 free energy = -0.134306929744E+04 energy without entropy= -0.134303089651E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1033554E-01 (-0.3096205E-01) number of electron 1119.9999879 magnetization augmentation part 69.8736462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6612 1.1022 1.1022 0.3082 0.1320 free energy = -0.134307963299E+04 energy without entropy= -0.134302941852E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.1148044E-01 (-0.2500290E-01) number of electron 1119.9999878 magnetization augmentation part 69.9010893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7145 1.6327 0.9914 0.4079 0.4079 0.1327 free energy = -0.134306815254E+04 energy without entropy= -0.134301534587E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.7080249E-02 (-0.1711936E-01) number of electron 1119.9999878 magnetization augmentation part 70.0209476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7819 2.1076 0.8465 0.8465 0.3781 0.3781 0.1344 free energy = -0.134306107230E+04 energy without entropy= -0.134301570237E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1780060E-02 (-0.9286743E-03) number of electron 1119.9999879 magnetization augmentation part 69.9631063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7850 2.1251 0.8408 0.8408 0.8248 0.3646 0.3646 0.1344 free energy = -0.134305929224E+04 energy without entropy= -0.134300778600E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1498811E-03 (-0.1719733E-03) number of electron 1119.9999879 magnetization augmentation part 69.9811710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8591 2.2424 1.1852 1.1852 0.6967 0.6967 0.3661 0.3661 0.1344 free energy = -0.134305914235E+04 energy without entropy= -0.134300907220E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.3435405E-03 (-0.2086974E-03) number of electron 1119.9999879 magnetization augmentation part 69.9576942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9451 2.2489 2.0707 1.2605 0.7733 0.7733 0.1344 0.3631 0.3631 0.5190 free energy = -0.134305948589E+04 energy without entropy= -0.134300762378E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1825798E-03 (-0.3652180E-04) number of electron 1119.9999879 magnetization augmentation part 69.9608583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9641 2.5620 1.9645 1.1161 0.9582 0.8052 0.8052 0.1344 0.3626 0.3626 0.5706 free energy = -0.134305930331E+04 energy without entropy= -0.134300762459E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1594354E-03 (-0.4297194E-04) number of electron 1119.9999879 magnetization augmentation part 69.9745960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 2.5492 1.7781 1.2234 1.2234 0.7410 0.7410 0.7255 0.1344 0.3628 0.3628 0.5438 free energy = -0.134305914388E+04 energy without entropy= -0.134300849062E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3248620E-04 (-0.2638150E-05) number of electron 1119.9999879 magnetization augmentation part 69.9745960 magnetization free energy = -0.134305917637E+04 energy without entropy= -0.134300845024E+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 -40.1069 2 -40.1667 3 -40.0476 4 -40.0476 5 -44.2760 6 -44.2760 7 -42.7299 8 -42.7299 9 -42.7724 10 -42.7701 11 -41.3156 12 -41.3156 13 -40.0588 14 -40.0588 15 -42.6611 16 -42.6611 17 -95.1011 18 -95.1011 19 -95.1157 20 -95.1157 21 -99.3852 22 -99.3852 23 -98.9134 24 -98.9134 25 -96.5561 26 -96.5561 27 -98.3659 28 -98.3659 29 -96.2412 30 -96.2412 31 -98.1110 32 -98.1110 33 -74.9107 34 -74.9107 35 -74.8762 36 -74.8762 37 -74.8746 38 -74.8746 39 -75.0660 40 -75.0660 41 -75.0575 42 -75.0575 43 -74.9227 44 -74.9227 45 -74.3555 46 -74.3555 47 -74.3450 48 -74.3450 49 -76.6742 50 -76.1181 51 -76.1181 52 -76.3943 53 -76.3943 54 -78.4475 55 -78.4475 56 -78.8722 57 -78.8722 58 -78.8085 59 -78.8085 60 -79.0192 61 -79.0192 62 -78.5841 63 -78.5841 64 -78.5451 65 -78.5451 66 -79.1800 67 -79.1800 68 -78.3468 69 -78.3468 70 -79.0248 71 -79.9454 72 -79.9454 73 -78.8775 74 -78.8775 75 -79.1937 76 -79.1937 77 -79.9896 78 -79.9896 79 -79.0880 80 -75.7623 81 -75.7623 82 -77.7285 83 -77.7285 84 -76.0448 85 -76.0448 86 -77.9293 87 -77.9293 88 -75.9818 89 -75.9818 90 -77.9185 91 -77.9185 92 -76.2051 93 -76.2051 94 -78.1004 95 -78.1004 96 -75.9273 97 -75.9273 98 -77.8860 99 -77.8860 100 -75.8553 101 -75.8553 102 -77.8387 103 -77.8387 104 -76.2949 105 -76.2949 106 -77.7698 107 -77.7698 108 -75.6920 109 -75.6920 110 -77.3365 111 -77.3365 112 -76.5284 113 -78.6011 114 -78.7034 115 -78.3543 116 -76.1147 117 -76.6982 118 -77.3980 119 -77.3980 120 -80.0050 121 -80.0050 122 -77.4660 123 -77.4660 124 -76.2052 125 -76.2052 126 -78.1742 127 -78.1742 128 -76.6330 129 -76.6330 130 -78.8419 131 -78.8419 132 -77.1594 133 -77.1594 134 -80.6751 135 -80.6751 136 -77.6905 137 -77.6905 138 -79.5004 139 -77.7662 140 -77.1427 141 -40.5094 142 -40.6119 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0.019 0.002 -0.001 0.000 -0.013 0.003 0.000 0.002 -0.000 0.000 0.000 -0.008 0.019 0.035 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3409569 Edisp (eV): -22.24208 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 369951.32161368071.47636************ 0.00000 -0.00000 281.84234 Hartree389200.29740388719.57820************ -0.00000 -0.00000 114.01837 E(xc) -5016.03190 -5023.40429 -5014.95577 0.00000 -0.00000 1.94119 Local ************************744402.22716 -0.00000 -0.00000 -371.11641 n-local -1363.39389 -1386.09073 -1362.92493 0.00000 -0.00000 -5.26150 augment 310.25413 340.73361 310.26829 -0.00000 -0.00000 -0.39871 Kinetic 20356.87021 20796.83103 20334.65553 -0.00000 -0.00000 -16.30203 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -24.36629 -27.70702 -22.84779 -0.00000 -0.00000 1.02210 ------------------------------------------------------------------------------------- Total 3.54381 0.59399 2.75055 0.00000 0.00000 5.74536 in kB 1.06753 0.17893 0.82857 0.00000 0.00000 1.73072 external pressure = 0.69 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.48828 13.82411 6.40442 0.026249 -0.061982 0.012729 2.48828 2.23149 6.40442 0.026249 0.061982 0.012729 1.12441 14.31887 6.99128 0.081237 -0.024116 0.013408 1.12441 1.73673 6.99128 0.081237 0.024116 0.013408 7.62143 10.21390 6.79085 -0.030838 -0.002099 0.081046 7.62143 5.84170 6.79085 -0.030838 0.002099 0.081046 6.12119 9.71770 6.92638 -0.009354 -0.004866 -0.020799 6.12119 6.33790 6.92638 -0.009354 0.004866 -0.020799 0.91282 10.01870 3.96143 -0.048905 -0.062474 0.014806 0.91282 6.03690 3.96143 -0.048905 0.062474 0.014806 1.21035 11.22445 4.90036 0.140187 -0.023090 0.001875 1.21035 4.83115 4.90036 0.140187 0.023090 0.001875 2.52943 8.02780 2.04334 -0.132832 0.000000 0.020108 3.84389 8.02780 1.20806 0.064097 0.000000 -0.225517 0.44775 0.00000 15.92143 0.025594 0.000000 -0.062439 5.54635 8.02780 9.81737 -0.000538 0.000000 0.099582 9.24380 0.00000 17.25594 -0.000966 0.000000 0.044084 6.37524 8.02780 8.49320 0.019711 0.000000 0.046325 6.21761 0.00000 6.26764 0.025677 0.000000 0.027986 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-0.011483 1.28306 5.80015 16.28109 0.007042 -0.065160 0.034041 1.28306 10.25545 16.28109 0.007042 0.065160 0.034041 4.72693 13.84482 9.46740 -0.052946 0.055449 0.050747 4.72693 2.21078 9.46740 -0.052946 -0.055449 0.050747 9.51972 6.27838 16.86620 0.054332 -0.034891 -0.005866 9.51972 9.77722 16.86620 0.054332 0.034891 -0.005866 6.07472 14.30798 8.87439 0.045260 0.031078 -0.012164 6.07472 1.74762 8.87439 0.045260 -0.031078 -0.012164 6.42109 2.19435 16.66736 -0.073763 0.017294 0.062141 6.42109 13.86125 16.66736 -0.073763 -0.017294 0.062141 9.19760 10.21395 9.07340 -0.014168 -0.017341 0.010556 9.19760 5.84165 9.07340 -0.014168 0.017341 0.010556 4.91475 1.69573 16.80206 -0.001700 0.022604 -0.058263 4.91475 14.35987 16.80206 -0.001700 -0.022604 -0.058263 1.07573 9.72820 8.93201 0.026535 -0.042786 0.008005 1.07573 6.32740 8.93201 0.026535 0.042786 0.008005 9.31637 2.01085 13.83848 -0.002632 -0.015738 0.006859 9.31637 14.04475 13.83848 -0.002632 0.015738 0.006859 7.50318 1.99388 1.99008 -0.071234 0.035345 -0.232946 7.50318 14.06172 1.99008 -0.071234 -0.035345 -0.232946 6.28879 10.04329 11.91059 -0.005786 0.055388 0.004076 6.28879 6.01231 11.91059 -0.005786 -0.055388 0.004076 0.01113 3.19445 14.80824 0.080179 -0.030489 0.041237 0.01113 12.86115 14.80824 0.080179 0.030489 0.041237 7.21395 3.23495 1.02672 0.072565 0.010008 0.061718 7.21395 12.82065 1.02672 0.072565 -0.010008 0.061718 5.99623 11.22304 10.93135 0.027144 -0.000861 0.044228 5.99623 4.83256 10.93135 0.027144 0.000861 0.044228 5.90894 0.00000 3.89346 -0.069886 0.000000 0.049102 1.27985 0.00000 11.93609 -0.110109 0.000000 0.001908 4.69556 8.02780 13.77849 -0.036863 0.000000 -0.051316 4.52987 0.00000 4.74082 0.077759 0.000000 -0.043773 2.65827 0.00000 11.10321 0.015570 0.000000 -0.033262 3.32633 8.02780 14.62012 0.038602 0.000000 -0.036349 8.31088 8.02780 1.88842 -0.218326 0.000000 0.051698 4.69787 8.02780 4.15601 -0.020723 0.000000 0.041392 5.60803 12.94018 4.16268 0.015999 -0.013147 0.227947 5.60803 3.11542 4.16268 0.015999 0.013147 0.227947 0.02611 0.00000 4.10329 -0.008512 0.000000 0.070918 7.15707 0.00000 11.82479 -0.027245 0.000000 0.134814 8.43401 8.02780 14.02021 -0.024950 0.000000 0.150878 3.49167 0.00000 14.08671 -0.037192 0.000000 0.098686 3.66196 0.00000 1.80005 -0.024835 0.000000 -0.070531 2.49248 8.02780 11.75256 -0.016501 0.000000 0.068422 4.39289 4.92635 14.00929 0.011441 -0.015403 0.174977 4.39289 11.12925 14.00929 0.011441 0.015403 0.174977 2.83271 5.00111 1.92794 0.040866 0.153352 0.123774 2.83271 11.05449 1.92794 0.040866 -0.153352 0.123774 1.61487 12.96626 11.85729 0.007794 -0.005077 0.194350 1.61487 3.08934 11.85729 0.007794 0.005077 0.194350 1.44247 8.02780 3.79221 -0.072827 0.000000 -0.126183 7.69604 8.02780 5.07420 0.001357 0.000000 -0.078210 2.79740 14.26305 4.22095 0.057348 -0.055771 -0.187521 2.79740 1.79255 4.22095 0.057348 0.055771 -0.187521 0.28039 0.00000 13.61855 -0.028890 0.000000 -0.150419 6.87792 0.00000 2.14805 -0.082217 0.000000 -0.070594 5.72306 8.02780 11.97622 -0.025856 0.000000 -0.157775 6.49511 0.00000 14.95172 0.031781 0.000000 -0.098364 0.75871 0.00000 0.91556 0.047288 0.000000 0.168545 9.11632 8.02780 10.67172 0.003339 0.000000 -0.171969 1.56337 6.24362 14.13564 0.025138 -0.000795 -0.060969 1.56337 9.81198 14.13564 0.025138 0.000795 -0.060969 5.66564 6.17410 1.63172 0.016961 -0.119938 -0.130486 5.66564 9.88150 1.63172 0.016961 0.119938 -0.130486 4.42777 14.26865 11.46647 -0.005014 -0.006632 -0.112288 4.42777 1.78695 11.46647 -0.005014 0.006632 -0.112288 ----------------------------------------------------------------------------------- total drift: 0.084617 0.000000 -0.224618 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.3012593130 eV energy without entropy= -1365.2505331913 energy(sigma->0) = -1365.27589625 d Force = 0.1583732E+00[ 0.109E+00, 0.207E+00] d Energy = 0.1582087E+00 0.165E-03 d Force =-0.4778213E+02[-0.476E+02,-0.480E+02] d Ewald =-0.4778258E+02 0.446E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.158209 1 .order -0.158373 -0.207390 -0.109356 (g-gl).g = 0.542E+00 g.g = 0.573E+00 gl.gl = 0.812E+00 g(Force) = 0.573E+00 g(Stress)= 0.000E+00 ortho = 0.805E-02 gamma = 0.66727 trial = 0.35867 opt step = 0.75877 (harmonic = 0.75877) maximal distance =0.03030672 next E = -1365.362417 (d E = -0.21937) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2134413E-01 (-0.2478666E+01) number of electron 1119.9999896 magnetization augmentation part 70.0039423 magnetization free energy = -0.134308048801E+04 energy without entropy= -0.134303220857E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1160138E+00 (-0.1485365E+00) number of electron 1119.9999895 magnetization augmentation part 69.8686134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4427 0.4427 free energy = -0.134319650182E+04 energy without entropy= -0.134314533118E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1520700E-01 (-0.1925063E+00) number of electron 1119.9999895 magnetization augmentation part 70.1044096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5851 0.8962 0.2739 free energy = -0.134318129483E+04 energy without entropy= -0.134315020517E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2178586E-01 (-0.8192054E-01) number of electron 1119.9999897 magnetization augmentation part 69.8639406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4754 0.9786 0.2237 0.2237 free energy = -0.134320308069E+04 energy without entropy= -0.134315404074E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.6272830E-01 (-0.2244509E-01) number of electron 1119.9999896 magnetization augmentation part 70.0374343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6787 1.1213 1.1213 0.2892 0.1830 free energy = -0.134314035239E+04 energy without entropy= -0.134309747896E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.1176850E-02 (-0.1610626E-01) number of electron 1119.9999895 magnetization augmentation part 69.9300048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6971 1.4850 1.0026 0.4099 0.4099 0.1779 free energy = -0.134313917554E+04 energy without entropy= -0.134308510738E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6103979E-02 (-0.1535861E-01) number of electron 1119.9999896 magnetization augmentation part 70.0052088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7684 2.0751 0.8720 0.7399 0.3732 0.3732 0.1771 free energy = -0.134313307156E+04 energy without entropy= -0.134308538413E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1637370E-02 (-0.1497598E-02) number of electron 1119.9999896 magnetization augmentation part 69.9886828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7704 2.1637 0.9457 0.6995 0.6995 0.1772 0.3534 0.3534 free energy = -0.134313143419E+04 energy without entropy= -0.134308129909E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.3144995E-04 (-0.1128291E-03) number of electron 1119.9999896 magnetization augmentation part 69.9759445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7894 2.1060 1.0209 1.0209 0.8262 0.1773 0.4205 0.3718 0.3718 free energy = -0.134313140274E+04 energy without entropy= -0.134307997562E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.6698901E-05 (-0.1678270E-04) number of electron 1119.9999896 magnetization augmentation part 69.9759445 magnetization free energy = -0.134313139604E+04 energy without entropy= -0.134308017230E+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 -40.1699 2 -40.2145 3 -40.0912 4 -40.0912 5 -44.2459 6 -44.2459 7 -42.7204 8 -42.7204 9 -42.7641 10 -42.7679 11 -41.3405 12 -41.3405 13 -40.1038 14 -40.1038 15 -42.6552 16 -42.6552 17 -95.0755 18 -95.0755 19 -95.1153 20 -95.1153 21 -99.3821 22 -99.3821 23 -98.9195 24 -98.9195 25 -96.6064 26 -96.6064 27 -98.3634 28 -98.3634 29 -96.2950 30 -96.2950 31 -98.1131 32 -98.1131 33 -74.9244 34 -74.9244 35 -74.8753 36 -74.8753 37 -74.9074 38 -74.9074 39 -75.0634 40 -75.0634 41 -75.0700 42 -75.0700 43 -75.0071 44 -75.0071 45 -74.2393 46 -74.2393 47 -74.2510 48 -74.2510 49 -76.6955 50 -76.1410 51 -76.1410 52 -76.4158 53 -76.4158 54 -78.4417 55 -78.4417 56 -78.8701 57 -78.8701 58 -78.8056 59 -78.8056 60 -79.0354 61 -79.0354 62 -78.5819 63 -78.5819 64 -78.5289 65 -78.5289 66 -79.1661 67 -79.1661 68 -78.3934 69 -78.3934 70 -79.0237 71 -79.9365 72 -79.9365 73 -78.8959 74 -78.8959 75 -79.2041 76 -79.2041 77 -79.9634 78 -79.9634 79 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1.15705 0.00000 0.00000 1.75271 external pressure = 0.99 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.583E+01 -.241E-11 -.388E+03 0.483E+01 -.168E-12 0.390E+03 0.106E+01 0.000E+00 -.142E+01 0.115E-02 -.133E-12 0.226E-01 -.321E+00 0.531E-13 -.386E+03 -.290E+00 -.172E-12 0.387E+03 0.572E+00 0.000E+00 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0.105882 5.22918 13.86982 8.60371 0.036790 0.014633 0.044307 5.22918 2.18578 8.60371 0.036790 -0.014633 0.044307 5.63319 2.19776 17.24403 0.192493 0.087663 0.074896 5.63319 13.85784 17.24403 0.192493 -0.087663 0.074896 0.36346 10.22991 8.46739 -0.137258 -0.002573 0.118627 0.36346 5.82569 8.46739 -0.137258 0.002573 0.118627 9.23618 2.99356 13.90957 0.062124 -0.051552 0.132261 9.23618 13.06204 13.90957 0.062124 0.051552 0.132261 7.54278 2.99339 1.91649 -0.013664 0.113651 -0.087338 7.54278 13.06221 1.91649 -0.013664 -0.113651 -0.087338 6.39232 11.02563 11.80695 0.080849 -0.109862 0.183031 6.39232 5.02997 11.80695 0.080849 0.109862 0.183031 5.50817 0.00000 4.80184 0.060219 0.000000 0.024374 1.67913 0.00000 11.01611 -0.007095 0.000000 -0.094847 4.30266 8.02780 14.67696 0.100004 0.000000 -0.001167 4.31780 0.00000 19.67555 0.023289 0.000000 0.247933 5.17673 0.00000 18.36673 0.094972 0.000000 0.004726 3.49715 5.75624 19.31848 0.050207 0.033071 -0.137124 3.49715 10.29936 19.31848 0.050207 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-0.079376 -0.059522 -0.066838 6.12244 6.33753 6.92700 -0.079376 0.059522 -0.066838 0.91180 10.01437 3.96360 -0.075175 0.074378 -0.003219 0.91180 6.04123 3.96360 -0.075175 -0.074378 -0.003219 1.21482 11.22378 4.89908 0.095838 -0.044050 -0.106379 1.21482 4.83182 4.89908 0.095838 0.044050 -0.106379 2.52691 8.02780 2.04311 -0.081752 0.000000 0.004216 3.84349 8.02780 1.19956 0.116390 0.000000 -0.175600 0.44834 0.00000 15.92124 0.000635 0.000000 -0.122703 5.54640 8.02780 9.82234 -0.004599 0.000000 -0.012297 9.24535 0.00000 17.25680 -0.078510 0.000000 0.064917 6.37874 8.02780 8.49491 -0.104561 0.000000 0.100130 6.21836 0.00000 6.27003 -0.009985 0.000000 -0.075667 0.99927 0.00000 9.60956 0.048531 0.000000 0.074568 5.01401 8.02780 16.14743 -0.014979 0.000000 -0.060729 9.33462 8.02780 19.46892 0.072026 0.000000 0.502019 5.69069 0.00000 7.73467 0.050749 0.000000 0.019344 1.53891 0.00000 8.13960 -0.143381 0.000000 0.147161 4.48678 8.02780 17.61642 -0.011893 0.000000 0.016688 0.36334 8.02780 18.04738 0.391640 0.000000 -0.039879 5.65078 2.45493 12.90205 0.006763 -0.025817 -0.030563 5.65078 13.60067 12.90205 0.006763 0.025817 -0.030563 1.51155 2.47899 2.94458 0.150772 0.004500 0.052668 1.51155 13.57661 2.94458 0.150772 -0.004500 0.052668 0.34223 10.48492 12.84438 0.060553 -0.027142 -0.002527 0.34223 5.57068 12.84438 0.060553 0.027142 -0.002527 6.48630 1.93902 14.14941 -0.027469 0.035967 -0.064139 6.48630 14.11658 14.14941 -0.027469 -0.035967 -0.064139 0.71292 1.95655 1.68925 -0.033784 0.059569 -0.050752 0.71292 14.09905 1.68925 -0.033784 -0.059569 -0.050752 9.10602 9.97218 11.60778 -0.064884 -0.104397 -0.066692 9.10602 6.08342 11.60778 -0.064884 0.104397 -0.066692 1.28273 5.79770 16.28400 0.037416 -0.065570 -0.019215 1.28273 10.25790 16.28400 0.037416 0.065570 -0.019215 4.72563 13.84699 9.46961 -0.020181 0.056316 -0.005028 4.72563 2.20861 9.46961 -0.020181 -0.056316 -0.005028 9.52072 6.27697 16.86579 -0.033044 0.023474 -0.036794 9.52072 9.77863 16.86579 -0.033044 -0.023474 -0.036794 6.07586 14.30933 8.87490 -0.026231 -0.022034 -0.039098 6.07586 1.74627 8.87490 -0.026231 0.022034 -0.039098 6.42084 2.19549 16.66841 -0.102195 0.015279 0.086871 6.42084 13.86011 16.66841 -0.102195 -0.015279 0.086871 9.19619 10.21367 9.07535 0.091615 -0.019188 -0.075998 9.19619 5.84193 9.07535 0.091615 0.019188 -0.075998 4.91613 1.69779 16.80108 -0.120477 -0.068423 -0.135055 4.91613 14.35781 16.80108 -0.120477 0.068423 -0.135055 1.07592 9.72714 8.93298 0.011353 -0.017243 -0.016361 1.07592 6.32846 8.93298 0.011353 0.017243 -0.016361 9.31656 2.00939 13.83941 -0.015831 0.075116 0.006608 9.31656 14.04621 13.83941 -0.015831 -0.075116 0.006608 7.50200 1.99625 1.97892 -0.057027 -0.016107 -0.161682 7.50200 14.05935 1.97892 -0.057027 0.016107 -0.161682 6.28849 10.04441 11.91130 0.005302 0.107471 0.002126 6.28849 6.01119 11.91130 0.005302 -0.107471 0.002126 0.01450 3.19383 14.81105 0.055873 -0.045358 -0.011588 0.01450 12.86177 14.81105 0.055873 0.045358 -0.011588 7.21686 3.23649 1.02606 0.115147 0.035169 0.181312 7.21686 12.81911 1.02606 0.115147 -0.035169 0.181312 5.99709 11.22187 10.93402 -0.020468 0.046479 -0.088351 5.99709 4.83373 10.93402 -0.020468 -0.046479 -0.088351 5.90646 0.00000 3.89321 -0.031488 0.000000 -0.016768 1.27592 0.00000 11.93441 -0.090646 0.000000 -0.036775 4.69357 8.02780 13.77641 -0.015844 0.000000 -0.145642 4.53233 0.00000 4.73855 -0.037682 0.000000 -0.044614 2.65709 0.00000 11.10231 0.009540 0.000000 -0.037042 3.32744 8.02780 14.61849 -0.140019 0.000000 -0.064225 8.30038 8.02780 1.89047 -0.212590 0.000000 0.047562 4.69668 8.02780 4.15856 -0.016017 0.000000 0.025039 5.61013 12.93709 4.17866 0.018319 -0.000765 0.181699 5.61013 3.11851 4.17866 0.018319 0.000765 0.181699 0.02467 0.00000 4.10777 -0.002676 0.000000 0.053366 7.15568 0.00000 11.83451 -0.030066 0.000000 0.079871 8.43263 8.02780 14.03014 -0.010722 0.000000 0.121409 3.48941 0.00000 14.09520 -0.022743 0.000000 0.070056 3.65746 0.00000 1.79704 0.003391 0.000000 -0.079827 2.49135 8.02780 11.76039 -0.011983 0.000000 0.015957 4.39338 4.92461 14.02048 0.018382 -0.001335 0.139573 4.39338 11.13099 14.02048 0.018382 0.001335 0.139573 2.83575 5.01099 1.93400 0.021220 0.128989 0.111909 2.83575 11.04461 1.93400 0.021220 -0.128989 0.111909 1.61539 12.96639 11.87021 0.007663 -0.011877 0.148571 1.61539 3.08921 11.87021 0.007663 0.011877 0.148571 1.43737 8.02780 3.78741 -0.061475 0.000000 -0.120414 7.69713 8.02780 5.06786 -0.010176 0.000000 -0.055256 2.80187 14.26109 4.20728 0.043648 -0.061355 -0.159559 2.80187 1.79451 4.20728 0.043648 0.061355 -0.159559 0.28011 0.00000 13.60718 -0.031611 0.000000 -0.108464 6.87156 0.00000 2.14586 -0.068784 0.000000 -0.085336 5.72224 8.02780 11.96571 -0.023875 0.000000 -0.126736 6.49686 0.00000 14.94422 0.026147 0.000000 -0.067077 0.76424 0.00000 0.92644 0.026733 0.000000 0.151148 9.11653 8.02780 10.66112 0.002458 0.000000 -0.135966 1.56406 6.24395 14.12792 0.020161 -0.011986 -0.033336 1.56406 9.81165 14.12792 0.020161 0.011986 -0.033336 5.66886 6.16453 1.62665 0.007432 -0.095042 -0.123908 5.66886 9.89107 1.62665 0.007432 0.095042 -0.123908 4.42667 14.26838 11.45609 -0.004666 -0.005603 -0.057120 4.42667 1.78722 11.45609 -0.004666 0.005603 -0.057120 ----------------------------------------------------------------------------------- total drift: -0.012108 0.000000 -0.192587 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.3617009699 eV energy without entropy= -1365.3104772253 energy(sigma->0) = -1365.33608910 d Force = 0.5982724E-01[-0.233E-02, 0.122E+00] d Energy = 0.6044166E-01-0.614E-03 d Force =-0.5283370E+02[-0.526E+02,-0.531E+02] d Ewald =-0.5283427E+02 0.569E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9078023E-01 (-0.1364302E+01) number of electron 1119.9999904 magnetization augmentation part 69.9950631 magnetization free energy = -0.134322218297E+04 energy without entropy= -0.134317592051E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1211815E+00 (-0.1574810E+00) number of electron 1119.9999906 magnetization augmentation part 69.8408296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4104 0.4104 free energy = -0.134334336452E+04 energy without entropy= -0.134329732467E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.6294793E-01 (-0.1288892E+00) number of electron 1119.9999904 magnetization augmentation part 70.0899679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5719 0.8965 0.2473 free energy = -0.134328041658E+04 energy without entropy= -0.134325139102E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1447037E-01 (-0.6180927E-01) number of electron 1119.9999905 magnetization augmentation part 69.8387068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4670 0.9923 0.2044 0.2044 free energy = -0.134329488696E+04 energy without entropy= -0.134324360146E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4418399E-01 (-0.2859809E-01) number of electron 1119.9999905 magnetization augmentation part 69.9763594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5110 1.0564 0.5835 0.2327 0.1711 free energy = -0.134325070297E+04 energy without entropy= -0.134320262929E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3490629E-03 (-0.1248933E-02) number of electron 1119.9999905 magnetization augmentation part 69.9804198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7205 1.7677 0.9527 0.4855 0.2040 0.1927 free energy = -0.134325035391E+04 energy without entropy= -0.134320237923E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2601957E-03 (-0.8310649E-03) number of electron 1119.9999905 magnetization augmentation part 69.9531961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8177 2.2290 1.0761 0.6036 0.6036 0.1970 0.1970 free energy = -0.134325061410E+04 energy without entropy= -0.134319998204E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2169135E-03 (-0.9722375E-03) number of electron 1119.9999904 magnetization augmentation part 69.9822819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8154 2.2575 0.9344 0.9344 0.1966 0.1966 0.6370 0.5509 free energy = -0.134325039719E+04 energy without entropy= -0.134320267226E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.1484250E-03 (-0.2908473E-03) number of electron 1119.9999905 magnetization augmentation part 69.9501349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8023 2.3781 1.0342 1.0342 0.1964 0.1964 0.6312 0.5575 0.3899 free energy = -0.134325024876E+04 energy without entropy= -0.134319910429E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1637525E-03 (-0.5659918E-04) number of electron 1119.9999905 magnetization augmentation part 69.9606312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9011 2.4350 1.3646 1.3646 0.7618 0.7618 0.1964 0.1964 0.5147 0.5147 free energy = -0.134325008501E+04 energy without entropy= -0.134319988159E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8215013E-04 (-0.2327432E-04) number of electron 1119.9999905 magnetization augmentation part 69.9606312 magnetization free energy = -0.134325016716E+04 energy without entropy= -0.134319954673E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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energy: 3409544 Edisp (eV): -22.22203 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 370049.63171368120.53833************ 0.00000 -0.00000 292.24322 Hartree389261.71368388754.76586************ -0.00000 -0.00000 127.99411 E(xc) -5015.99318 -5023.52052 -5015.03230 0.00000 -0.00000 1.99374 Local ************************744532.93919 -0.00000 0.00000 -397.18357 n-local -1362.78755 -1384.83015 -1363.04276 -0.00000 -0.00000 -5.66077 augment 309.89403 340.48571 310.37639 -0.00000 -0.00000 -0.27772 Kinetic 20352.84536 20795.86675 20339.46325 0.00000 0.00000 -14.93656 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -24.24652 -27.67256 -22.81149 -0.00000 -0.00000 0.95423 ------------------------------------------------------------------------------------- Total 2.76366 0.06698 3.77788 0.00000 0.00000 5.12667 in kB 0.83252 0.02018 1.13805 0.00000 0.00000 1.54435 external pressure = 0.66 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.574E+01 0.122E-11 -.388E+03 0.474E+01 -.181E-12 0.390E+03 0.104E+01 0.000E+00 -.140E+01 0.248E-02 0.202E-12 -.360E-03 -.377E+00 -.159E-11 -.386E+03 -.231E+00 -.886E-12 0.388E+03 0.592E+00 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6.12255 9.71780 6.92682 -0.051825 -0.039029 -0.049487 6.12255 6.33780 6.92682 -0.051825 0.039029 -0.049487 0.91057 10.01238 3.96489 -0.086462 0.113859 -0.012821 0.91057 6.04322 3.96489 -0.086462 -0.113859 -0.012821 1.21831 11.22302 4.89742 0.078352 -0.048091 -0.139463 1.21831 4.83258 4.89742 0.078352 0.048091 -0.139463 2.52472 8.02780 2.04301 -0.043824 0.000000 0.000113 3.84421 8.02780 1.19299 0.084109 0.000000 -0.141012 0.44870 0.00000 15.92011 -0.008132 0.000000 -0.093687 5.54640 8.02780 9.82524 0.002278 0.000000 -0.039801 9.24564 0.00000 17.25785 -0.058912 0.000000 0.052330 6.37999 8.02780 8.49677 -0.072194 0.000000 0.099836 6.21873 0.00000 6.27086 -0.009563 0.000000 -0.072027 1.00163 0.00000 9.61278 0.032360 0.000000 0.011075 5.01423 8.02780 16.14844 -0.020692 0.000000 -0.071126 9.33264 8.02780 19.47137 0.022167 0.000000 0.396246 5.69240 0.00000 7.73585 0.023548 0.000000 0.032607 1.53993 0.00000 8.14180 -0.077539 0.000000 0.104743 4.48707 8.02780 17.61697 -0.035104 0.000000 0.035683 0.36804 8.02780 18.05286 0.237089 0.000000 0.012350 5.65015 2.45429 12.90164 0.027063 -0.019930 -0.018847 5.65015 13.60131 12.90164 0.027063 0.019930 -0.018847 1.51030 2.48094 2.94247 0.082209 0.065570 -0.024906 1.51030 13.57466 2.94247 0.082209 -0.065570 -0.024906 0.34254 10.48450 12.84410 0.020292 0.008460 -0.049986 0.34254 5.57110 12.84410 0.020292 -0.008460 -0.049986 6.48615 1.93846 14.15017 -0.028498 0.031210 -0.069698 6.48615 14.11714 14.15017 -0.028498 -0.031210 -0.069698 0.71269 1.95967 1.68803 -0.050485 0.108574 -0.037123 0.71269 14.09593 1.68803 -0.050485 -0.108574 -0.037123 9.10453 9.97218 11.60886 -0.062013 -0.044459 -0.048699 9.10453 6.08342 11.60886 -0.062013 0.044459 -0.048699 1.28284 5.79568 16.28559 0.031821 -0.062658 -0.008722 1.28284 10.25992 16.28559 0.031821 0.062658 -0.008722 4.72468 13.84876 9.47091 -0.002577 0.057608 -0.026063 4.72468 2.20684 9.47091 -0.002577 -0.057608 -0.026063 9.52105 6.27631 16.86524 -0.073481 0.048638 -0.046141 9.52105 9.77929 16.86524 -0.073481 -0.048638 -0.046141 6.07634 14.30996 8.87489 -0.052200 -0.043839 -0.044911 6.07634 1.74564 8.87489 -0.052200 0.043839 -0.044911 6.41985 2.19631 16.66977 -0.036765 0.014525 0.045132 6.41985 13.85929 16.66977 -0.036765 -0.014525 0.045132 9.19609 10.21334 9.07590 0.065697 -0.021002 -0.054120 9.19609 5.84226 9.07590 0.065697 0.021002 -0.054120 4.91598 1.69847 16.79938 -0.089807 -0.046457 -0.106275 4.91598 14.35713 16.79938 -0.089807 0.046457 -0.106275 1.07613 9.72636 8.93344 -0.024536 0.007969 -0.035905 1.07613 6.32924 8.93344 -0.024536 -0.007969 -0.035905 9.31653 2.00913 13.84003 -0.018667 0.090902 0.007306 9.31653 14.04647 13.84003 -0.018667 -0.090902 0.007306 7.50082 1.99755 1.97086 -0.045612 -0.005849 -0.116255 7.50082 14.05805 1.97086 -0.045612 0.005849 -0.116255 6.28835 10.04598 11.91175 0.003963 0.066297 0.011734 6.28835 6.00962 11.91175 0.003963 -0.066297 0.011734 0.01699 3.19307 14.81265 0.053281 -0.048410 -0.012395 0.01699 12.86253 14.81265 0.053281 0.048410 -0.012395 7.21956 3.23771 1.02715 0.101261 0.083774 0.148050 7.21956 12.81789 1.02715 0.101261 -0.083774 0.148050 5.99745 11.22155 10.93490 -0.005313 0.051658 -0.060360 5.99745 4.83405 10.93490 -0.005313 -0.051658 -0.060360 5.90470 0.00000 3.89291 -0.003811 0.000000 -0.055957 1.27281 0.00000 11.93310 -0.071207 0.000000 -0.077965 4.69223 8.02780 13.77395 -0.009365 0.000000 -0.177434 4.53350 0.00000 4.73681 -0.071946 0.000000 -0.038224 2.65646 0.00000 11.10147 -0.001379 0.000000 -0.040616 3.32695 8.02780 14.61698 -0.160162 0.000000 -0.071900 8.29230 8.02780 1.89209 -0.200881 0.000000 0.037783 4.69583 8.02780 4.16030 -0.016458 0.000000 0.016559 5.61155 12.93521 4.18980 0.011639 0.011725 0.148374 5.61155 3.12039 4.18980 0.011639 -0.011725 0.148374 0.02378 0.00000 4.11091 0.001953 0.000000 0.050699 7.15459 0.00000 11.84102 -0.030565 0.000000 0.054727 8.43171 8.02780 14.03712 -0.002719 0.000000 0.107145 3.48787 0.00000 14.10089 -0.017862 0.000000 0.052993 3.65477 0.00000 1.79457 0.011863 0.000000 -0.087813 2.49057 8.02780 11.76525 -0.004751 0.000000 -0.000359 4.39382 4.92355 14.02838 0.011680 0.005209 0.118168 4.39382 11.13205 14.02838 0.011680 -0.005209 0.118168 2.83776 5.01801 1.93858 0.013720 0.119346 0.106489 2.83776 11.03759 1.93858 0.013720 -0.119346 0.106489 1.61576 12.96636 11.87923 0.007389 -0.017048 0.123440 1.61576 3.08924 11.87923 0.007389 0.017048 0.123440 1.43379 8.02780 3.78353 -0.054929 0.000000 -0.115284 7.69770 8.02780 5.06358 -0.019429 0.000000 -0.041149 2.80493 14.25940 4.19771 0.026194 -0.067955 -0.149045 2.80493 1.79620 4.19771 0.026194 0.067955 -0.149045 0.27968 0.00000 13.59942 -0.031864 0.000000 -0.085423 6.86717 0.00000 2.14384 -0.058779 0.000000 -0.095263 5.72155 8.02780 11.95832 -0.023385 0.000000 -0.108571 6.49813 0.00000 14.93915 0.021583 0.000000 -0.045582 0.76780 0.00000 0.93425 0.012603 0.000000 0.139525 9.11667 8.02780 10.65361 0.002510 0.000000 -0.113582 1.56464 6.24406 14.12299 0.012908 -0.017630 -0.014969 1.56464 9.81154 14.12299 0.012908 0.017630 -0.014969 5.67086 6.15797 1.62258 0.007456 -0.080057 -0.113975 5.67086 9.89763 1.62258 0.007456 0.080057 -0.113975 4.42597 14.26817 11.44935 -0.004567 -0.003033 -0.028714 4.42597 1.78743 11.44935 -0.004567 0.003033 -0.028714 ----------------------------------------------------------------------------------- total drift: 0.049746 0.000000 -0.135417 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.4721984613 eV energy without entropy= -1365.4215780259 energy(sigma->0) = -1365.44688824 d Force = 0.1102318E+00[ 0.870E-01, 0.134E+00] d Energy = 0.1104975E+00-0.266E-03 d Force =-0.9867837E+01[-0.983E+01,-0.991E+01] d Ewald =-0.9867647E+01-0.190E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.110497 1 .order -0.110232 -0.133512 -0.086951 (g-gl).g = 0.809E+00 g.g = 0.790E+00 gl.gl = 0.573E+00 g(Force) = 0.790E+00 g(Stress)= 0.000E+00 ortho =-0.583E-02 gamma = 1.41296 trial = 0.17078 opt step = 0.48970 (harmonic = 0.48970) maximal distance =0.03192938 next E = -1365.553123 (d E = -0.19142) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6114545E-03 (-0.4752805E+01) number of electron 1119.9999901 magnetization augmentation part 69.9828161 magnetization free energy = -0.134325069647E+04 energy without entropy= -0.134321047532E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2321656E+00 (-0.3082789E+00) number of electron 1119.9999903 magnetization augmentation part 69.7898785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6162 0.6162 free energy = -0.134348286204E+04 energy without entropy= -0.134343813605E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.5091808E-01 (-0.2810139E+00) number of electron 1119.9999900 magnetization augmentation part 70.0388072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6767 0.9968 0.3566 free energy = -0.134343194396E+04 energy without entropy= -0.134339941842E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4751638E-01 (-0.1422656E-01) number of electron 1119.9999901 magnetization augmentation part 69.8410700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5225 1.0102 0.2786 0.2786 free energy = -0.134338442758E+04 energy without entropy= -0.134332991127E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1044401E-01 (-0.1621459E-01) number of electron 1119.9999900 magnetization augmentation part 70.0581318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6461 1.2201 0.7667 0.4795 0.1180 free energy = -0.134337398357E+04 energy without entropy= -0.134335296549E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3422981E-02 (-0.2799246E-01) number of electron 1119.9999902 magnetization augmentation part 69.8091540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6281 1.3620 0.8840 0.3894 0.3894 0.1156 free energy = -0.134337056059E+04 energy without entropy= -0.134331753448E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1572031E-01 (-0.2158090E-01) number of electron 1119.9999901 magnetization augmentation part 69.9724050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7412 1.9601 0.9916 0.6382 0.3714 0.3714 0.1141 free energy = -0.134335484028E+04 energy without entropy= -0.134331394539E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1583767E-02 (-0.3339538E-02) number of electron 1119.9999902 magnetization augmentation part 69.8843014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7459 2.1342 0.9955 0.6363 0.6363 0.3526 0.3526 0.1141 free energy = -0.134335642405E+04 energy without entropy= -0.134330503892E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2784302E-02 (-0.2437467E-02) number of electron 1119.9999901 magnetization augmentation part 69.9588123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7945 2.0917 1.2759 0.9753 0.6057 0.6057 0.3437 0.3437 0.1140 free energy = -0.134335363975E+04 energy without entropy= -0.134331040563E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.6074537E-03 (-0.4720545E-03) number of electron 1119.9999901 magnetization augmentation part 69.8866505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8502 2.2381 1.6994 1.0958 0.6757 0.6757 0.1140 0.3710 0.3710 0.4110 free energy = -0.134335424720E+04 energy without entropy= -0.134330221497E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7139043E-03 (-0.5608195E-04) number of electron 1119.9999902 magnetization augmentation part 69.8765627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9247 2.6697 1.7795 1.1988 0.8610 0.8610 0.5310 0.5310 0.3502 0.3502 0.1140 free energy = -0.134335496110E+04 energy without entropy= -0.134330239858E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.2081826E-02 (-0.4551809E-03) number of electron 1119.9999901 magnetization augmentation part 69.9068969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9448 2.8938 1.9585 1.0849 1.0849 0.8200 0.6429 0.5453 0.5453 0.1140 0.3519 0.3519 free energy = -0.134335287928E+04 energy without entropy= -0.134330242685E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1268789E-03 (-0.5419358E-04) number of electron 1119.9999901 magnetization augmentation part 69.9189254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 2.7986 1.8618 1.0902 1.0902 0.8208 0.7078 0.7078 0.5438 0.5438 0.1140 0.3516 0.3516 free energy = -0.134335275240E+04 energy without entropy= -0.134330358445E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2418211E-04 (-0.2176468E-05) number of electron 1119.9999901 magnetization augmentation part 69.9189254 magnetization free energy = -0.134335277658E+04 energy without entropy= -0.134330365775E+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 -40.1613 2 -40.1744 3 -40.0252 4 -40.0252 5 -44.2600 6 -44.2600 7 -42.7330 8 -42.7330 9 -42.7313 10 -42.8221 11 -41.3315 12 -41.3315 13 -40.0773 14 -40.0773 15 -42.6383 16 -42.6383 17 -95.0928 18 -95.0928 19 -95.0415 20 -95.0415 21 -99.4107 22 -99.4107 23 -98.9703 24 -98.9703 25 -96.6267 26 -96.6267 27 -98.3267 28 -98.3267 29 -96.2962 30 -96.2962 31 -98.1006 32 -98.1006 33 -74.8527 34 -74.8527 35 -74.9183 36 -74.9183 37 -74.9216 38 -74.9216 39 -75.0564 40 -75.0564 41 -74.9587 42 -74.9587 43 -74.8102 44 -74.8102 45 -74.2024 46 -74.2024 47 -74.2833 48 -74.2833 49 -76.5908 50 -76.0798 51 -76.0798 52 -76.3578 53 -76.3578 54 -78.4957 55 -78.4957 56 -78.8879 57 -78.8879 58 -78.8478 59 -78.8478 60 -79.0148 61 -79.0148 62 -78.6216 63 -78.6216 64 -78.5970 65 -78.5970 66 -79.2359 67 -79.2359 68 -78.4439 69 -78.4439 70 -79.0702 71 -79.9612 72 -79.9612 73 -78.9297 74 -78.9297 75 -79.2280 76 -79.2280 77 -79.9710 78 -79.9710 79 -79.1672 80 -75.8028 81 -75.8028 82 -77.7200 83 -77.7200 84 -76.0874 85 -76.0874 86 -77.8754 87 -77.8754 88 -76.0599 89 -76.0599 90 -77.9132 91 -77.9132 92 -76.2632 93 -76.2632 94 -78.0625 95 -78.0625 96 -75.9418 97 -75.9418 98 -77.8878 99 -77.8878 100 -75.9062 101 -75.9062 102 -77.8443 103 -77.8443 104 -76.4092 105 -76.4092 106 -77.7049 107 -77.7049 108 -75.8150 109 -75.8150 110 -77.2850 111 -77.2850 112 -76.5501 113 -78.5522 114 -78.7018 115 -78.2699 116 -76.1463 117 -76.7174 118 -77.4357 119 -77.4357 120 -79.9989 121 -79.9989 122 -77.4602 123 -77.4602 124 -76.2595 125 -76.2595 126 -78.0924 127 -78.0924 128 -76.6271 129 -76.6271 130 -78.8113 131 -78.8113 132 -77.1886 133 -77.1886 134 -80.6820 135 -80.6820 136 -77.6902 137 -77.6902 138 -79.5006 139 -77.7460 140 -77.2096 141 -40.3894 142 -40.5123 143 -39.9456 144 -39.9456 145 -39.1391 146 -39.1391 147 -40.0986 148 -40.0986 149 -39.5097 150 -39.5097 151 -42.8469 152 -42.9037 153 -42.7521 154 -42.7521 155 -43.2188 156 -43.2188 157 -42.6234 158 -42.6234 159 -42.6324 160 -42.6324 161 -43.1093 162 -43.1093 163 -42.7933 164 -42.7933 165 -43.3215 166 -43.3215 167 -42.8940 168 -42.8940 169 -42.9244 170 -42.9441 171 -40.4055 172 -41.6314 173 -40.3890 174 -42.5716 175 -42.1499 176 -40.9132 177 -39.6934 178 -40.5526 179 -42.6849 180 -42.5359 181 -40.1728 182 -40.5578 183 -40.8043 184 -40.8043 185 -42.9745 186 -42.9745 187 -40.3434 188 -40.3434 189 -40.7137 190 -40.7137 191 -43.0634 192 -43.0634 193 -41.1067 194 -41.1067 195 -39.9181 196 -39.9181 197 -41.1225 198 -41.1225 199 -39.9410 200 -39.9410 201 -41.7077 202 -41.7077 203 -40.5109 204 -40.5109 205 -42.4137 206 -42.4137 207 -40.1826 208 -40.1826 209 -42.1510 210 -42.1510 211 -40.7422 212 -40.7422 213 -43.7031 214 -43.7031 215 -41.1621 216 -41.1621 217 -40.1739 218 -40.1739 219 -44.4469 220 -44.4469 221 -41.3141 222 -41.3141 223 -43.0717 224 -40.9125 225 -41.0371 226 -43.3188 227 -41.3830 228 -40.9559 229 -40.9268 230 -39.5958 231 -39.8165 232 -39.8165 233 -39.9814 234 -38.1024 235 -37.5350 236 -37.1493 237 -40.7083 238 -37.7820 239 -37.0807 240 -37.0807 241 -40.6294 242 -40.6294 243 -37.6065 244 -37.6065 245 -98.5696 246 -97.8317 247 -98.0796 248 -98.0796 249 -96.1301 250 -98.5052 251 -96.4316 252 -95.3578 253 -97.6250 254 -96.0794 255 -95.4004 256 -95.4004 257 -97.8269 258 -97.8269 259 -95.8889 260 -95.8889 E-fermi : -0.8292 XC(G=0): -5.2850 alpha+bet : -4.4302 Fermi energy: -0.8292226846 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6258 2.00000 2 -33.4246 2.00000 3 -33.3375 2.00000 4 -33.3374 2.00000 5 -32.7015 2.00000 6 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-6.8162 2.00000 349 -6.7585 2.00000 350 -6.7514 2.00000 351 -6.7489 2.00000 352 -6.7286 2.00000 353 -6.7084 2.00000 354 -6.6938 2.00000 355 -6.6812 2.00000 356 -6.6782 2.00000 357 -6.6338 2.00000 358 -6.6262 2.00000 359 -6.5405 2.00000 360 -6.5266 2.00000 361 -6.4853 2.00000 362 -6.4779 2.00000 363 -6.4258 2.00000 364 -6.3766 2.00000 365 -6.3755 2.00000 366 -6.3608 2.00000 367 -6.3533 2.00000 368 -6.3451 2.00000 369 -6.3130 2.00000 370 -6.2842 2.00000 371 -6.2738 2.00000 372 -6.2549 2.00000 373 -6.2168 2.00000 374 -6.2164 2.00000 375 -6.2020 2.00000 376 -6.1956 2.00000 377 -6.1606 2.00000 378 -6.1514 2.00000 379 -6.1393 2.00000 380 -6.1337 2.00000 381 -6.0810 2.00000 382 -6.0377 2.00000 383 -6.0310 2.00000 384 -6.0166 2.00000 385 -6.0006 2.00000 386 -5.9605 2.00000 387 -5.9453 2.00000 388 -5.9386 2.00000 389 -5.9282 2.00000 390 -5.9119 2.00000 391 -5.9020 2.00000 392 -5.8825 2.00000 393 -5.8518 2.00000 394 -5.8416 2.00000 395 -5.8292 2.00000 396 -5.8059 2.00000 397 -5.7926 2.00000 398 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-3.6726 2.00000 499 -3.6589 2.00000 500 -3.5759 2.00000 501 -3.5387 2.00000 502 -3.5231 2.00000 503 -3.5118 2.00000 504 -3.4951 2.00000 505 -3.4746 2.00000 506 -3.4469 2.00000 507 -3.3698 2.00000 508 -3.3670 2.00000 509 -3.3173 2.00000 510 -3.3005 2.00000 511 -3.2947 2.00000 512 -3.2776 2.00000 513 -3.1782 2.00000 514 -3.1730 2.00000 515 -3.1473 2.00000 516 -3.1371 2.00000 517 -3.1352 2.00000 518 -3.1186 2.00000 519 -3.0845 2.00000 520 -3.0568 2.00000 521 -3.0450 2.00000 522 -3.0352 2.00000 523 -3.0164 2.00000 524 -2.9991 2.00000 525 -2.9947 2.00000 526 -2.9389 2.00000 527 -2.9107 2.00000 528 -2.8676 2.00000 529 -2.8665 2.00000 530 -2.8177 2.00000 531 -2.8053 2.00000 532 -2.7949 2.00000 533 -2.7148 2.00000 534 -2.7115 2.00000 535 -2.6944 2.00000 536 -2.6743 2.00000 537 -2.6639 2.00000 538 -2.6546 2.00000 539 -2.6169 2.00000 540 -2.5754 2.00000 541 -2.5467 2.00000 542 -2.4518 2.00000 543 -2.4282 2.00000 544 -2.3882 2.00000 545 -2.3555 2.00000 546 -2.2600 2.00000 547 -2.2559 2.00000 548 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-0.062968 2.95573 6.57006 9.25426 0.011600 0.056685 -0.062968 1.07959 2.96126 16.23306 0.037186 0.060173 -0.145051 1.07959 13.09434 16.23306 0.037186 -0.060173 -0.145051 4.91282 10.96300 9.41707 -0.123110 -0.132305 0.064261 4.91282 5.09260 9.41707 -0.123110 0.132305 0.064261 7.31610 5.37333 14.39419 -0.086524 0.103650 0.077971 7.31610 10.68227 14.39419 -0.086524 -0.103650 0.077971 8.29005 13.38008 11.28894 0.084823 -0.042217 -0.024085 8.29005 2.67552 11.28894 0.084823 0.042217 -0.024085 2.65443 2.69343 14.38076 0.026046 0.027198 0.023249 2.65443 13.36217 14.38076 0.026046 -0.027198 0.023249 3.36574 10.72023 11.29284 0.079397 0.015880 -0.071237 3.36574 5.33537 11.29284 0.079397 -0.015880 -0.071237 0.54147 0.00000 16.88732 0.030580 0.000000 -0.028742 5.47029 8.02780 8.83415 0.017786 0.000000 0.088597 6.51527 0.00000 7.21564 0.118531 0.000000 0.065234 0.70738 0.00000 8.63856 0.044186 0.000000 0.232786 5.30189 8.02780 17.09160 0.165100 0.000000 0.054497 9.12407 8.02780 18.52987 0.080329 0.000000 -0.052065 6.34433 2.72885 13.56093 -0.073525 -0.074200 -0.000546 6.34433 13.32675 13.56093 -0.073525 0.074200 -0.000546 0.85444 2.80563 2.22407 -0.001347 -0.083991 0.067004 0.85444 13.24997 2.22407 -0.001347 0.083991 0.067004 9.29344 10.79730 12.12156 0.038392 -0.116911 0.093642 9.29344 5.25830 12.12156 0.038392 0.116911 0.093642 0.76978 5.85267 17.12225 0.149777 -0.083473 0.068234 0.76978 10.20293 17.12225 0.149777 0.083473 0.068234 5.22844 13.87022 8.60493 0.057754 0.032775 0.071202 5.22844 2.18538 8.60493 0.057754 -0.032775 0.071202 5.63498 2.19530 17.24655 -0.084088 0.012969 0.091364 5.63498 13.86030 17.24655 -0.084088 -0.012969 0.091364 0.35989 10.22721 8.46783 0.062474 -0.019633 0.087734 0.35989 5.82839 8.46783 0.062474 0.019633 0.087734 9.24093 2.99383 13.91384 0.033111 -0.076255 0.137141 9.24093 13.06177 13.91384 0.033111 0.076255 0.137141 7.54187 2.99977 1.92098 -0.042166 -0.075659 -0.102590 7.54187 13.05583 1.92098 -0.042166 0.075659 -0.102590 6.39777 11.02665 11.81001 0.007488 -0.011543 0.072375 6.39777 5.02895 11.81001 0.007488 0.011543 0.072375 5.50915 0.00000 4.80013 0.071444 0.000000 0.129543 1.67678 0.00000 11.01073 -0.019571 0.000000 0.000095 4.30004 8.02780 14.66814 0.173320 0.000000 0.114708 4.31545 0.00000 19.67904 -0.015771 0.000000 -0.026374 5.17871 0.00000 18.37020 -0.060361 0.000000 0.043020 3.49475 5.75001 19.31258 -0.067204 0.001893 -0.047176 3.49475 10.30559 19.31258 -0.067204 -0.001893 -0.047176 4.92036 6.27727 18.82816 0.006783 -0.041579 0.133020 4.92036 9.77833 18.82816 0.006783 0.041579 0.133020 8.01815 2.27723 18.97943 0.002614 0.060460 0.052465 8.01815 13.77837 18.97943 0.002614 -0.060460 0.052465 9.52468 1.73529 18.85164 0.027536 0.029125 -0.021358 9.52468 14.32031 18.85164 0.027536 -0.029125 -0.021358 1.64202 8.02780 6.04557 -0.014384 0.000000 -0.017699 0.84596 8.02780 7.39142 -0.023317 0.000000 0.080028 6.82881 10.47146 2.99278 0.224942 0.100898 0.032653 6.82881 5.58414 2.99278 0.224942 -0.100898 0.032653 7.69616 9.97460 4.25381 0.052005 0.077872 -0.136008 7.69616 6.08100 4.25381 0.052005 -0.077872 -0.136008 2.49103 13.81551 6.41206 0.027932 -0.060542 -0.001962 2.49103 2.24009 6.41206 0.027932 0.060542 -0.001962 1.13103 14.31973 6.99377 -0.157822 0.117259 -0.054557 1.13103 1.73587 6.99377 -0.157822 -0.117259 -0.054557 7.62197 10.21348 6.80031 0.100519 0.001899 -0.002415 7.62197 5.84212 6.80031 0.100519 -0.001899 -0.002415 6.12274 9.71729 6.92649 0.000038 -0.000616 -0.016567 6.12274 6.33831 6.92649 0.000038 0.000616 -0.016567 0.90826 10.00865 3.96728 -0.106489 0.189441 -0.029998 0.90826 6.04695 3.96728 -0.106489 -0.189441 -0.029998 1.22483 11.22159 4.89434 0.045711 -0.055550 -0.200273 1.22483 4.83401 4.89434 0.045711 0.055550 -0.200273 2.52063 8.02780 2.04282 0.026320 0.000000 -0.005819 3.84555 8.02780 1.18072 0.016744 0.000000 -0.076553 0.44937 0.00000 15.91800 -0.024182 0.000000 -0.038848 5.54639 8.02780 9.83065 0.016188 0.000000 -0.089770 9.24618 0.00000 17.25981 -0.021215 0.000000 0.027023 6.38232 8.02780 8.50024 -0.011257 0.000000 0.099715 6.21942 0.00000 6.27240 -0.008282 0.000000 -0.064485 1.00603 0.00000 9.61879 0.007041 0.000000 -0.095711 5.01466 8.02780 16.15034 -0.031405 0.000000 -0.092838 9.32895 8.02780 19.47596 -0.068030 0.000000 0.203208 5.69559 0.00000 7.73805 -0.026978 0.000000 0.058774 1.54184 0.00000 8.14591 0.047584 0.000000 0.024908 4.48762 8.02780 17.61800 -0.079032 0.000000 0.071191 0.37682 8.02780 18.06310 -0.051666 0.000000 0.102387 5.64897 2.45308 12.90087 0.066280 -0.008238 0.005411 5.64897 13.60252 12.90087 0.066280 0.008238 0.005411 1.50797 2.48457 2.93854 -0.039052 0.176627 -0.159620 1.50797 13.57103 2.93854 -0.039052 -0.176627 -0.159620 0.34311 10.48372 12.84357 -0.050132 0.074012 -0.133335 0.34311 5.57188 12.84357 -0.050132 -0.074012 -0.133335 6.48589 1.93742 14.15160 -0.030245 0.022747 -0.079333 6.48589 14.11818 14.15160 -0.030245 -0.022747 -0.079333 0.71225 1.96549 1.68577 -0.081750 0.201447 -0.009690 0.71225 14.09011 1.68577 -0.081750 -0.201447 -0.009690 9.10177 9.97218 11.61086 -0.055861 0.068470 -0.014498 9.10177 6.08342 11.61086 -0.055861 -0.068470 -0.014498 1.28305 5.79190 16.28856 0.021585 -0.057213 0.011783 1.28305 10.26370 16.28856 0.021585 0.057213 0.011783 4.72290 13.85206 9.47333 0.029477 0.060006 -0.062390 4.72290 2.20354 9.47333 0.029477 -0.060006 -0.062390 9.52167 6.27509 16.86421 -0.148637 0.095492 -0.064156 9.52167 9.78051 16.86421 -0.148637 -0.095492 -0.064156 6.07723 14.31114 8.87487 -0.100116 -0.084589 -0.054822 6.07723 1.74446 8.87487 -0.100116 0.084589 -0.054822 6.41800 2.19782 16.67229 0.086371 0.013889 -0.033726 6.41800 13.85778 16.67229 0.086371 -0.013889 -0.033726 9.19591 10.21272 9.07693 0.017836 -0.024485 -0.012135 9.19591 5.84288 9.07693 0.017836 0.024485 -0.012135 4.91568 1.69973 16.79620 -0.033172 -0.005953 -0.051669 4.91568 14.35587 16.79620 -0.033172 0.005953 -0.051669 1.07651 9.72491 8.93429 -0.090303 0.053948 -0.070515 1.07651 6.33069 8.93429 -0.090303 -0.053948 -0.070515 9.31650 2.00865 13.84119 -0.023407 0.120888 0.009706 9.31650 14.04695 13.84119 -0.023407 -0.120888 0.009706 7.49862 1.99998 1.95581 -0.023281 0.020146 -0.028041 7.49862 14.05562 1.95581 -0.023281 -0.020146 -0.028041 6.28809 10.04890 11.91258 0.001435 -0.011790 0.030682 6.28809 6.00670 11.91258 0.001435 0.011790 0.030682 0.02165 3.19167 14.81564 0.048862 -0.054182 -0.013076 0.02165 12.86393 14.81564 0.048862 0.054182 -0.013076 7.22460 3.23998 1.02920 0.076512 0.174841 0.089292 7.22460 12.81562 1.02920 0.076512 -0.174841 0.089292 5.99810 11.22096 10.93655 0.023657 0.061398 -0.006558 5.99810 4.83464 10.93655 0.023657 -0.061398 -0.006558 5.90142 0.00000 3.89237 0.049936 0.000000 -0.129651 1.26700 0.00000 11.93064 -0.034651 0.000000 -0.151290 4.68974 8.02780 13.76937 0.002778 0.000000 -0.233789 4.53569 0.00000 4.73357 -0.135655 0.000000 -0.024922 2.65527 0.00000 11.09989 -0.022748 0.000000 -0.046291 3.32605 8.02780 14.61415 -0.197057 0.000000 -0.084481 8.27721 8.02780 1.89514 -0.189939 0.000000 0.037229 4.69425 8.02780 4.16355 -0.012852 0.000000 -0.003612 5.61420 12.93172 4.21059 0.011507 0.030376 0.086423 5.61420 3.12388 4.21059 0.011507 -0.030376 0.086423 0.02211 0.00000 4.11677 0.008221 0.000000 0.050617 7.15256 0.00000 11.85319 -0.032914 0.000000 0.014935 8.42999 8.02780 14.05017 0.006736 0.000000 0.080900 3.48499 0.00000 14.11152 -0.008791 0.000000 0.015897 3.64975 0.00000 1.78996 0.051495 0.000000 -0.096663 2.48912 8.02780 11.77432 0.008596 0.000000 -0.042965 4.39465 4.92157 14.04313 0.007069 0.008904 0.075475 4.39465 11.13403 14.04313 0.007069 -0.008904 0.075475 2.84150 5.03112 1.94712 -0.002796 0.097468 0.091147 2.84150 11.02448 1.94712 -0.002796 -0.097468 0.091147 1.61647 12.96632 11.89607 0.018775 -0.031101 0.076422 1.61647 3.08928 11.89607 0.018775 0.031101 0.076422 1.42710 8.02780 3.77628 -0.044651 0.000000 -0.108534 7.69877 8.02780 5.05560 -0.035413 0.000000 -0.017198 2.81064 14.25625 4.17986 -0.003942 -0.079146 -0.132560 2.81064 1.79935 4.17986 -0.003942 0.079146 -0.132560 0.27888 0.00000 13.58493 -0.033422 0.000000 -0.041972 6.85895 0.00000 2.14007 -0.041823 0.000000 -0.113353 5.72025 8.02780 11.94453 -0.022753 0.000000 -0.077450 6.50050 0.00000 14.92967 0.013354 0.000000 -0.007184 0.77444 0.00000 0.94883 -0.014422 0.000000 0.120417 9.11694 8.02780 10.63959 0.004662 0.000000 -0.073188 1.56572 6.24425 14.11378 -0.000655 -0.028012 0.014381 1.56572 9.81135 14.11378 -0.000655 0.028012 0.014381 5.67460 6.14572 1.61496 0.011232 -0.057133 -0.096791 5.67460 9.90988 1.61496 0.011232 0.057133 -0.096791 4.42467 14.26777 11.43678 -0.003724 0.002595 0.021997 4.42467 1.78783 11.43678 -0.003724 -0.002595 0.021997 ----------------------------------------------------------------------------------- total drift: 0.052349 0.000000 -0.198155 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.5577934144 eV energy without entropy= -1365.5086745826 energy(sigma->0) = -1365.53323400 d Force = 0.8449804E-01[ 0.662E-02, 0.162E+00] d Energy = 0.8559495E-01-0.110E-02 d Force =-0.1821919E+02[-0.181E+02,-0.184E+02] d Ewald =-0.1821795E+02-0.124E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5802623E-01 (-0.7673842E+00) number of electron 1119.9999898 magnetization augmentation part 69.8962729 magnetization free energy = -0.134341077863E+04 energy without entropy= -0.134336154929E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.4964616E-01 (-0.7255513E-01) number of electron 1119.9999897 magnetization augmentation part 69.9631132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5395 0.5395 free energy = -0.134346042479E+04 energy without entropy= -0.134341823793E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.2414719E-01 (-0.3425962E-01) number of electron 1119.9999899 magnetization augmentation part 69.8399058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6539 1.0337 0.2740 free energy = -0.134343627760E+04 energy without entropy= -0.134338334504E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1655185E-01 (-0.1451606E-01) number of electron 1119.9999897 magnetization augmentation part 70.0657595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5223 1.0857 0.3376 0.1436 free energy = -0.134345282945E+04 energy without entropy= -0.134344004110E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2194641E-01 (-0.7004594E-03) number of electron 1119.9999898 magnetization augmentation part 69.9367313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5850 1.1494 0.8022 0.2283 0.1600 free energy = -0.134343088304E+04 energy without entropy= -0.134338646387E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.4622855E-02 (-0.3793467E-02) number of electron 1119.9999898 magnetization augmentation part 69.9200098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7485 1.7091 0.9833 0.6697 0.2218 0.1589 free energy = -0.134342626018E+04 energy without entropy= -0.134337954310E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.4916901E-03 (-0.2787005E-03) number of electron 1119.9999898 magnetization augmentation part 69.8888437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8479 2.3961 1.0257 0.6404 0.6404 0.2278 0.1571 free energy = -0.134342675187E+04 energy without entropy= -0.134337630186E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.5115200E-03 (-0.1741221E-03) number of electron 1119.9999898 magnetization augmentation part 69.9036744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8629 2.5973 0.9753 0.7590 0.7590 0.5654 0.2271 0.1572 free energy = -0.134342624035E+04 energy without entropy= -0.134337720533E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.3870054E-04 (-0.1970801E-04) number of electron 1119.9999898 magnetization augmentation part 69.9036744 magnetization free energy = -0.134342620165E+04 energy without entropy= -0.134337779944E+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 -40.1303 2 -40.1920 3 -40.0197 4 -40.0197 5 -44.2777 6 -44.2777 7 -42.7370 8 -42.7370 9 -42.7226 10 -42.8188 11 -41.3389 12 -41.3389 13 -40.0634 14 -40.0634 15 -42.6363 16 -42.6363 17 -95.0752 18 -95.0752 19 -95.0522 20 -95.0522 21 -99.4250 22 -99.4250 23 -98.9759 24 -98.9759 25 -96.6203 26 -96.6203 27 -98.3213 28 -98.3213 29 -96.3053 30 -96.3053 31 -98.0920 32 -98.0920 33 -74.8595 34 -74.8595 35 -74.8839 36 -74.8839 37 -74.8642 38 -74.8642 39 -75.0205 40 -75.0205 41 -74.9806 42 -74.9806 43 -74.8308 44 -74.8308 45 -74.2314 46 -74.2314 47 -74.2679 48 -74.2679 49 -76.5926 50 -76.0603 51 -76.0603 52 -76.3492 53 -76.3492 54 -78.5037 55 -78.5037 56 -78.9084 57 -78.9084 58 -78.8626 59 -78.8626 60 -79.0289 61 -79.0289 62 -78.6256 63 -78.6256 64 -78.6174 65 -78.6174 66 -79.2369 67 -79.2369 68 -78.4347 69 -78.4347 70 -79.0741 71 -79.9831 72 -79.9831 73 -78.9316 74 -78.9316 75 -79.2310 76 -79.2310 77 -79.9896 78 -79.9896 79 -79.1727 80 -75.8188 81 -75.8188 82 -77.7037 83 -77.7037 84 -76.0922 85 -76.0922 86 -77.8619 87 -77.8619 88 -76.0500 89 -76.0500 90 -77.9000 91 -77.9000 92 -76.2465 93 -76.2465 94 -78.0601 95 -78.0601 96 -75.9688 97 -75.9688 98 -77.8763 99 -77.8763 100 -75.9274 101 -75.9274 102 -77.8309 103 -77.8309 104 -76.4032 105 -76.4032 106 -77.7088 107 -77.7088 108 -75.7883 109 -75.7883 110 -77.2910 111 -77.2910 112 -76.5604 113 -78.5401 114 -78.6963 115 -78.2610 116 -76.1204 117 -76.6889 118 -77.4401 119 -77.4401 120 -80.0148 121 -80.0148 122 -77.4651 123 -77.4651 124 -76.2435 125 -76.2435 126 -78.0897 127 -78.0897 128 -76.6274 129 -76.6274 130 -78.8125 131 -78.8125 132 -77.1933 133 -77.1933 134 -80.6906 135 -80.6906 136 -77.6867 137 -77.6867 138 -79.5002 139 -77.7320 140 -77.1976 141 -40.3847 142 -40.5058 143 -39.9468 144 -39.9468 145 -39.0933 146 -39.0933 147 -40.1008 148 -40.1008 149 -39.4967 150 -39.4967 151 -42.8477 152 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-40.9272 230 -39.6030 231 -39.8131 232 -39.8131 233 -39.9814 234 -38.0972 235 -37.5242 236 -37.1463 237 -40.6998 238 -37.7751 239 -37.0708 240 -37.0708 241 -40.6278 242 -40.6278 243 -37.5970 244 -37.5970 245 -98.5723 246 -97.8362 247 -98.0832 248 -98.0832 249 -96.1256 250 -98.5028 251 -96.4231 252 -95.3593 253 -97.6277 254 -96.0719 255 -95.3954 256 -95.3954 257 -97.8319 258 -97.8319 259 -95.8802 260 -95.8802 E-fermi : -0.8275 XC(G=0): -5.2839 alpha+bet : -4.4302 Fermi energy: -0.8274812860 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6266 2.00000 2 -33.4166 2.00000 3 -33.3363 2.00000 4 -33.3362 2.00000 5 -32.7017 2.00000 6 -32.5492 2.00000 7 -32.5491 2.00000 8 -32.3358 2.00000 9 -30.8153 2.00000 10 -30.5118 2.00000 11 -30.3254 2.00000 12 -30.3253 2.00000 13 -30.2437 2.00000 14 -29.8833 2.00000 15 -29.8032 2.00000 16 -29.8031 2.00000 17 -27.8729 2.00000 18 -27.8673 2.00000 19 -27.3250 2.00000 20 -27.3204 2.00000 21 -26.7382 2.00000 22 -26.7322 2.00000 23 -26.5024 2.00000 24 -26.4970 2.00000 25 -25.2730 2.00000 26 -25.2705 2.00000 27 -25.0090 2.00000 28 -25.0035 2.00000 29 -24.6403 2.00000 30 -24.6358 2.00000 31 -24.6340 2.00000 32 -24.6298 2.00000 33 -24.4960 2.00000 34 -24.4927 2.00000 35 -24.4389 2.00000 36 -24.4353 2.00000 37 -24.2270 2.00000 38 -23.9628 2.00000 39 -23.9439 2.00000 40 -23.8655 2.00000 41 -23.8265 2.00000 42 -23.8230 2.00000 43 -23.8119 2.00000 44 -23.7174 2.00000 45 -23.7108 2.00000 46 -23.6271 2.00000 47 -23.6065 2.00000 48 -23.5226 2.00000 49 -23.4815 2.00000 50 -23.4784 2.00000 51 -23.4718 2.00000 52 -23.4632 2.00000 53 -23.4563 2.00000 54 -23.4497 2.00000 55 -23.4453 2.00000 56 -23.3948 2.00000 57 -23.2007 2.00000 58 -23.1681 2.00000 59 -23.1637 2.00000 60 -23.1286 2.00000 61 -23.1279 2.00000 62 -23.0214 2.00000 63 -23.0074 2.00000 64 -22.9998 2.00000 65 -22.8505 2.00000 66 -22.8234 2.00000 67 -22.5870 2.00000 68 -22.5770 2.00000 69 -22.5568 2.00000 70 -22.5550 2.00000 71 -22.4652 2.00000 72 -22.4580 2.00000 73 -22.4136 2.00000 74 -22.3788 2.00000 75 -22.3190 2.00000 76 -22.2980 2.00000 77 -22.2631 2.00000 78 -22.2614 2.00000 79 -22.2035 2.00000 80 -22.2017 2.00000 81 -22.1766 2.00000 82 -22.0650 2.00000 83 -22.0614 2.00000 84 -22.0532 2.00000 85 -22.0494 2.00000 86 -21.9160 2.00000 87 -21.8160 2.00000 88 -21.8119 2.00000 89 -21.4531 2.00000 90 -21.4105 2.00000 91 -21.3288 2.00000 92 -21.3087 2.00000 93 -21.2067 2.00000 94 -21.0825 2.00000 95 -21.0428 2.00000 96 -20.9699 2.00000 97 -20.9657 2.00000 98 -20.9387 2.00000 99 -20.8538 2.00000 100 -20.8456 2.00000 101 -20.7983 2.00000 102 -20.7704 2.00000 103 -20.7106 2.00000 104 -20.7078 2.00000 105 -20.6688 2.00000 106 -20.6264 2.00000 107 -20.5088 2.00000 108 -20.4901 2.00000 109 -20.4545 2.00000 110 -20.4435 2.00000 111 -20.3433 2.00000 112 -20.3241 2.00000 113 -19.3885 2.00000 114 -19.3863 2.00000 115 -19.3563 2.00000 116 -19.3295 2.00000 117 -19.2980 2.00000 118 -19.2906 2.00000 119 -19.2882 2.00000 120 -19.2681 2.00000 121 -19.2221 2.00000 122 -19.2037 2.00000 123 -19.1988 2.00000 124 -19.1739 2.00000 125 -18.2302 2.00000 126 -18.1202 2.00000 127 -17.8374 2.00000 128 -17.7102 2.00000 129 -17.5889 2.00000 130 -17.5075 2.00000 131 -17.4943 2.00000 132 -17.3412 2.00000 133 -17.1154 2.00000 134 -17.0414 2.00000 135 -16.9990 2.00000 136 -16.9317 2.00000 137 -16.8971 2.00000 138 -16.8858 2.00000 139 -16.8493 2.00000 140 -16.8128 2.00000 141 -16.8118 2.00000 142 -16.7111 2.00000 143 -16.7084 2.00000 144 -16.6813 2.00000 145 -16.2269 2.00000 146 -16.2051 2.00000 147 -16.1677 2.00000 148 -16.0943 2.00000 149 -16.0943 2.00000 150 -16.0743 2.00000 151 -16.0703 2.00000 152 -16.0654 2.00000 153 -16.0418 2.00000 154 -16.0398 2.00000 155 -15.8708 2.00000 156 -15.8289 2.00000 157 -15.8226 2.00000 158 -15.8198 2.00000 159 -15.6123 2.00000 160 -15.5972 2.00000 161 -15.4764 2.00000 162 -15.1951 2.00000 163 -15.0524 2.00000 164 -15.0183 2.00000 165 -14.3287 2.00000 166 -14.2912 2.00000 167 -14.2573 2.00000 168 -14.0470 2.00000 169 -13.9922 2.00000 170 -13.9794 2.00000 171 -13.9000 2.00000 172 -13.8904 2.00000 173 -13.8445 2.00000 174 -13.8416 2.00000 175 -13.8106 2.00000 176 -13.8103 2.00000 177 -13.7907 2.00000 178 -13.7582 2.00000 179 -13.7323 2.00000 180 -13.7306 2.00000 181 -13.6512 2.00000 182 -13.4215 2.00000 183 -13.3915 2.00000 184 -13.3708 2.00000 185 -13.3582 2.00000 186 -13.3479 2.00000 187 -13.3221 2.00000 188 -13.3195 2.00000 189 -13.3033 2.00000 190 -13.3031 2.00000 191 -13.2162 2.00000 192 -13.1045 2.00000 193 -13.0126 2.00000 194 -12.9605 2.00000 195 -12.7300 2.00000 196 -12.5665 2.00000 197 -12.4244 2.00000 198 -12.3837 2.00000 199 -12.3205 2.00000 200 -12.2674 2.00000 201 -12.2306 2.00000 202 -12.2139 2.00000 203 -12.1658 2.00000 204 -12.1264 2.00000 205 -12.0199 2.00000 206 -11.9501 2.00000 207 -11.8788 2.00000 208 -11.8401 2.00000 209 -11.7380 2.00000 210 -11.7285 2.00000 211 -11.6440 2.00000 212 -11.6131 2.00000 213 -11.3479 2.00000 214 -11.3322 2.00000 215 -11.2946 2.00000 216 -11.2373 2.00000 217 -11.1665 2.00000 218 -11.0669 2.00000 219 -11.0575 2.00000 220 -11.0336 2.00000 221 -10.9921 2.00000 222 -10.8666 2.00000 223 -10.8531 2.00000 224 -10.8449 2.00000 225 -10.7943 2.00000 226 -10.6407 2.00000 227 -10.5989 2.00000 228 -10.5889 2.00000 229 -10.5469 2.00000 230 -10.5053 2.00000 231 -10.4719 2.00000 232 -10.4405 2.00000 233 -10.4135 2.00000 234 -10.3789 2.00000 235 -10.3590 2.00000 236 -10.3271 2.00000 237 -10.3261 2.00000 238 -10.2992 2.00000 239 -10.2908 2.00000 240 -10.2795 2.00000 241 -10.1782 2.00000 242 -10.1414 2.00000 243 -10.0947 2.00000 244 -10.0651 2.00000 245 -10.0472 2.00000 246 -10.0094 2.00000 247 -9.9719 2.00000 248 -9.9650 2.00000 249 -9.9264 2.00000 250 -9.8784 2.00000 251 -9.8427 2.00000 252 -9.8138 2.00000 253 -9.8044 2.00000 254 -9.7874 2.00000 255 -9.7690 2.00000 256 -9.7657 2.00000 257 -9.7053 2.00000 258 -9.6755 2.00000 259 -9.6675 2.00000 260 -9.6112 2.00000 261 -9.5793 2.00000 262 -9.5199 2.00000 263 -9.4900 2.00000 264 -9.4560 2.00000 265 -9.4260 2.00000 266 -9.4257 2.00000 267 -9.3719 2.00000 268 -9.3519 2.00000 269 -9.2430 2.00000 270 -9.2376 2.00000 271 -9.2146 2.00000 272 -9.0918 2.00000 273 -9.0838 2.00000 274 -9.0582 2.00000 275 -9.0084 2.00000 276 -8.8803 2.00000 277 -8.8067 2.00000 278 -8.7920 2.00000 279 -8.7800 2.00000 280 -8.7389 2.00000 281 -8.6775 2.00000 282 -8.5422 2.00000 283 -8.5398 2.00000 284 -8.5310 2.00000 285 -8.5236 2.00000 286 -8.5192 2.00000 287 -8.4774 2.00000 288 -8.4460 2.00000 289 -8.4052 2.00000 290 -8.3961 2.00000 291 -8.3905 2.00000 292 -8.2692 2.00000 293 -8.2485 2.00000 294 -8.2461 2.00000 295 -8.2433 2.00000 296 -8.1381 2.00000 297 -8.1087 2.00000 298 -8.1006 2.00000 299 -8.0574 2.00000 300 -8.0495 2.00000 301 -8.0389 2.00000 302 -7.9906 2.00000 303 -7.9851 2.00000 304 -7.8756 2.00000 305 -7.8410 2.00000 306 -7.8280 2.00000 307 -7.7844 2.00000 308 -7.7791 2.00000 309 -7.7581 2.00000 310 -7.7452 2.00000 311 -7.6751 2.00000 312 -7.6693 2.00000 313 -7.6443 2.00000 314 -7.6349 2.00000 315 -7.6335 2.00000 316 -7.6051 2.00000 317 -7.5824 2.00000 318 -7.5423 2.00000 319 -7.5377 2.00000 320 -7.4649 2.00000 321 -7.4068 2.00000 322 -7.3999 2.00000 323 -7.3860 2.00000 324 -7.3567 2.00000 325 -7.3544 2.00000 326 -7.3447 2.00000 327 -7.3307 2.00000 328 -7.2977 2.00000 329 -7.2928 2.00000 330 -7.2823 2.00000 331 -7.2582 2.00000 332 -7.2371 2.00000 333 -7.1976 2.00000 334 -7.1942 2.00000 335 -7.1717 2.00000 336 -7.1689 2.00000 337 -7.1582 2.00000 338 -7.1389 2.00000 339 -7.0760 2.00000 340 -7.0624 2.00000 341 -6.9935 2.00000 342 -6.9918 2.00000 343 -6.9698 2.00000 344 -6.9693 2.00000 345 -6.8964 2.00000 346 -6.8961 2.00000 347 -6.8457 2.00000 348 -6.8150 2.00000 349 -6.7566 2.00000 350 -6.7525 2.00000 351 -6.7348 2.00000 352 -6.7139 2.00000 353 -6.7112 2.00000 354 -6.7029 2.00000 355 -6.6744 2.00000 356 -6.6681 2.00000 357 -6.6384 2.00000 358 -6.6191 2.00000 359 -6.5325 2.00000 360 -6.5181 2.00000 361 -6.4898 2.00000 362 -6.4679 2.00000 363 -6.4035 2.00000 364 -6.3755 2.00000 365 -6.3683 2.00000 366 -6.3590 2.00000 367 -6.3523 2.00000 368 -6.3426 2.00000 369 -6.3082 2.00000 370 -6.2816 2.00000 371 -6.2769 2.00000 372 -6.2508 2.00000 373 -6.2243 2.00000 374 -6.2193 2.00000 375 -6.2052 2.00000 376 -6.1990 2.00000 377 -6.1618 2.00000 378 -6.1458 2.00000 379 -6.1355 2.00000 380 -6.1333 2.00000 381 -6.0801 2.00000 382 -6.0358 2.00000 383 -6.0282 2.00000 384 -6.0135 2.00000 385 -6.0019 2.00000 386 -5.9626 2.00000 387 -5.9289 2.00000 388 -5.9275 2.00000 389 -5.9205 2.00000 390 -5.9143 2.00000 391 -5.8944 2.00000 392 -5.8797 2.00000 393 -5.8471 2.00000 394 -5.8432 2.00000 395 -5.8322 2.00000 396 -5.7992 2.00000 397 -5.7975 2.00000 398 -5.7845 2.00000 399 -5.7840 2.00000 400 -5.7807 2.00000 401 -5.7793 2.00000 402 -5.7632 2.00000 403 -5.7494 2.00000 404 -5.7097 2.00000 405 -5.6812 2.00000 406 -5.6717 2.00000 407 -5.6495 2.00000 408 -5.6011 2.00000 409 -5.5908 2.00000 410 -5.5658 2.00000 411 -5.5430 2.00000 412 -5.5406 2.00000 413 -5.4944 2.00000 414 -5.4814 2.00000 415 -5.4788 2.00000 416 -5.4435 2.00000 417 -5.4082 2.00000 418 -5.3649 2.00000 419 -5.3626 2.00000 420 -5.3577 2.00000 421 -5.3368 2.00000 422 -5.3287 2.00000 423 -5.2961 2.00000 424 -5.2949 2.00000 425 -5.2754 2.00000 426 -5.2632 2.00000 427 -5.2487 2.00000 428 -5.2340 2.00000 429 -5.2139 2.00000 430 -5.2008 2.00000 431 -5.2004 2.00000 432 -5.1697 2.00000 433 -5.1231 2.00000 434 -5.0938 2.00000 435 -5.0905 2.00000 436 -5.0583 2.00000 437 -5.0541 2.00000 438 -5.0210 2.00000 439 -4.9703 2.00000 440 -4.9656 2.00000 441 -4.9611 2.00000 442 -4.9517 2.00000 443 -4.9156 2.00000 444 -4.9085 2.00000 445 -4.8935 2.00000 446 -4.8415 2.00000 447 -4.8042 2.00000 448 -4.7757 2.00000 449 -4.7568 2.00000 450 -4.7147 2.00000 451 -4.7123 2.00000 452 -4.6631 2.00000 453 -4.6381 2.00000 454 -4.6376 2.00000 455 -4.6102 2.00000 456 -4.5653 2.00000 457 -4.5563 2.00000 458 -4.5415 2.00000 459 -4.4892 2.00000 460 -4.4865 2.00000 461 -4.4470 2.00000 462 -4.4411 2.00000 463 -4.4302 2.00000 464 -4.4300 2.00000 465 -4.3823 2.00000 466 -4.3475 2.00000 467 -4.2972 2.00000 468 -4.2855 2.00000 469 -4.2800 2.00000 470 -4.2694 2.00000 471 -4.2497 2.00000 472 -4.2369 2.00000 473 -4.2356 2.00000 474 -4.2197 2.00000 475 -4.1946 2.00000 476 -4.1881 2.00000 477 -4.1762 2.00000 478 -4.1524 2.00000 479 -4.1085 2.00000 480 -4.0844 2.00000 481 -4.0311 2.00000 482 -4.0241 2.00000 483 -4.0155 2.00000 484 -3.9944 2.00000 485 -3.9665 2.00000 486 -3.9441 2.00000 487 -3.9436 2.00000 488 -3.9245 2.00000 489 -3.9217 2.00000 490 -3.8884 2.00000 491 -3.8627 2.00000 492 -3.8277 2.00000 493 -3.8123 2.00000 494 -3.7928 2.00000 495 -3.7668 2.00000 496 -3.6798 2.00000 497 -3.6611 2.00000 498 -3.6548 2.00000 499 -3.6501 2.00000 500 -3.5671 2.00000 501 -3.5278 2.00000 502 -3.5133 2.00000 503 -3.5047 2.00000 504 -3.4893 2.00000 505 -3.4687 2.00000 506 -3.4491 2.00000 507 -3.3586 2.00000 508 -3.3524 2.00000 509 -3.3106 2.00000 510 -3.2911 2.00000 511 -3.2899 2.00000 512 -3.2616 2.00000 513 -3.1677 2.00000 514 -3.1654 2.00000 515 -3.1386 2.00000 516 -3.1259 2.00000 517 -3.1255 2.00000 518 -3.1047 2.00000 519 -3.0715 2.00000 520 -3.0475 2.00000 521 -3.0304 2.00000 522 -3.0266 2.00000 523 -3.0076 2.00000 524 -2.9925 2.00000 525 -2.9872 2.00000 526 -2.9254 2.00000 527 -2.9025 2.00000 528 -2.8682 2.00000 529 -2.8611 2.00000 530 -2.8118 2.00000 531 -2.7940 2.00000 532 -2.7804 2.00000 533 -2.7032 2.00000 534 -2.7013 2.00000 535 -2.6897 2.00000 536 -2.6590 2.00000 537 -2.6533 2.00000 538 -2.6475 2.00000 539 -2.6040 2.00000 540 -2.5730 2.00000 541 -2.5386 2.00000 542 -2.4398 2.00000 543 -2.4388 2.00000 544 -2.3908 2.00000 545 -2.3587 2.00000 546 -2.2673 2.00000 547 -2.2627 2.00000 548 -2.2309 2.00000 549 -1.6901 2.00000 550 -1.5770 2.00000 551 -1.4931 2.00000 552 -1.3758 2.00000 553 -1.0026 2.00000 554 -0.9856 1.99999 555 -0.9794 1.99998 556 -0.9682 1.99993 557 -0.9157 1.98738 558 -0.8886 1.91626 559 -0.8758 1.82786 560 -0.8636 1.69313 561 -0.8338 1.14163 562 -0.2130 0.00000 563 -0.0363 0.00000 564 0.6136 0.00000 565 0.8285 0.00000 566 0.9172 0.00000 567 1.2273 0.00000 568 1.2295 0.00000 569 1.4981 0.00000 570 1.5591 0.00000 571 1.6414 0.00000 572 1.6505 0.00000 573 1.9226 0.00000 574 1.9403 0.00000 575 2.0187 0.00000 576 2.1095 0.00000 577 2.2795 0.00000 578 2.2822 0.00000 579 2.3742 0.00000 580 2.3820 0.00000 581 2.4240 0.00000 582 2.5582 0.00000 583 2.5844 0.00000 584 2.6243 0.00000 585 2.6510 0.00000 586 2.6610 0.00000 587 2.8017 0.00000 588 2.8052 0.00000 589 2.8245 0.00000 590 2.8383 0.00000 591 2.9397 0.00000 592 2.9943 0.00000 593 3.0291 0.00000 594 3.0792 0.00000 595 3.0936 0.00000 596 3.1287 0.00000 597 3.1304 0.00000 598 3.1325 0.00000 599 3.2132 0.00000 600 3.2983 0.00000 601 3.3360 0.00000 602 3.3484 0.00000 603 3.3897 0.00000 604 3.4159 0.00000 605 3.4481 0.00000 606 3.4583 0.00000 607 3.4934 0.00000 608 3.5420 0.00000 609 3.5697 0.00000 610 3.5803 0.00000 611 3.6362 0.00000 612 3.6384 0.00000 613 3.6695 0.00000 614 3.7110 0.00000 615 3.7300 0.00000 616 3.7480 0.00000 617 3.8077 0.00000 618 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Number of pair interactions contributing to vdW energy: 3409546 Edisp (eV): -22.20124 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 370087.93939368159.31161************ -0.00000 -0.00000 311.52040 Hartree389311.13503388798.61803************ -0.00000 -0.00000 145.19507 E(xc) -5015.25913 -5022.87530 -5014.36530 0.00000 -0.00000 2.06312 Local ************************744659.95780 0.00000 0.00000 -434.86316 n-local -1362.01770 -1383.77221 -1362.08833 -0.00000 -0.00000 -5.28461 augment 309.38273 340.00791 310.24771 0.00000 -0.00000 -0.21783 Kinetic 20347.58811 20791.06871 20338.64237 -0.00000 -0.00000 -15.43388 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -24.13252 -27.63266 -22.78458 -0.00000 -0.00000 0.91351 ------------------------------------------------------------------------------------- Total -1.43387 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0.004955 0.039835 7.62312 5.84214 6.80157 0.038358 -0.004955 0.039835 6.12280 9.71713 6.92621 0.000947 -0.002207 -0.015905 6.12280 6.33847 6.92621 0.000947 0.002207 -0.015905 0.90637 10.00969 3.96765 -0.095554 0.081138 -0.025988 0.90637 6.04591 3.96765 -0.095554 -0.081138 -0.025988 1.22729 11.22054 4.89115 0.090719 -0.032791 -0.086915 1.22729 4.83506 4.89115 0.090719 0.032791 -0.086915 2.51971 8.02780 2.04270 0.047256 0.000000 -0.018147 3.84614 8.02780 1.17620 -0.034961 0.000000 -0.061579 0.44930 0.00000 15.91694 -0.028291 0.000000 -0.020650 5.54657 8.02780 9.83124 0.020990 0.000000 -0.032433 9.24610 0.00000 17.26070 0.023586 0.000000 0.004681 6.38289 8.02780 8.50240 0.022393 0.000000 0.091023 6.21953 0.00000 6.27212 0.014533 0.000000 0.000973 1.00742 0.00000 9.61949 0.026468 0.000000 -0.028927 5.01443 8.02780 16.14986 0.000037 0.000000 -0.016132 9.32708 8.02780 19.47962 -0.113620 0.000000 0.019685 5.69623 0.00000 7.73936 0.016289 0.000000 0.034727 1.54294 0.00000 8.14741 0.035730 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6.27581 16.86317 -0.027738 0.034159 -0.015596 9.52018 9.77979 16.86317 -0.027738 -0.034159 -0.015596 6.07636 14.31054 8.87425 -0.034093 -0.047652 -0.029660 6.07636 1.74506 8.87425 -0.034093 0.047652 -0.029660 6.41843 2.19843 16.67266 0.031947 0.016711 0.012504 6.41843 13.85717 16.67266 0.031947 -0.016711 0.012504 9.19606 10.21226 9.07710 -0.004970 -0.026552 0.008890 9.19606 5.84334 9.07710 -0.004970 0.026552 0.008890 4.91522 1.70004 16.79467 0.002968 0.013770 -0.026093 4.91522 14.35556 16.79467 0.002968 -0.013770 -0.026093 1.07561 9.72509 8.93374 -0.034585 0.013423 -0.030317 1.07561 6.33051 8.93374 -0.034585 -0.013423 -0.030317 9.31622 2.00988 13.84165 -0.014267 0.043549 0.008885 9.31622 14.04572 13.84165 -0.014267 -0.043549 0.008885 7.49770 2.00093 1.95102 -0.022112 -0.003933 -0.011952 7.49770 14.05467 1.95102 -0.022112 0.003933 -0.011952 6.28803 10.04963 11.91318 0.000521 -0.037762 0.036314 6.28803 6.00597 11.91318 0.000521 0.037762 0.036314 0.02359 3.19064 14.81638 0.065108 -0.046475 0.025693 0.02359 12.86496 14.81638 0.065108 0.046475 0.025693 7.22697 3.24264 1.03081 0.041186 0.207810 -0.000608 7.22697 12.81296 1.03081 0.041186 -0.207810 -0.000608 5.99856 11.22147 10.93696 0.046287 0.051697 0.040574 5.99856 4.83413 10.93696 0.046287 -0.051697 0.040574 5.90101 0.00000 3.89074 0.035379 0.000000 -0.058562 1.26488 0.00000 11.92820 -0.033275 0.000000 -0.128481 4.68903 8.02780 13.76536 -0.023369 0.000000 -0.137194 4.53480 0.00000 4.73232 -0.044912 0.000000 -0.007463 2.65466 0.00000 11.09889 -0.028997 0.000000 -0.040546 3.32355 8.02780 14.61236 -0.019761 0.000000 -0.063866 8.27057 8.02780 1.89646 -0.188040 0.000000 0.035986 4.69363 8.02780 4.16447 -0.013787 0.000000 -0.008619 5.61511 12.93102 4.21775 0.009551 0.034953 0.076758 5.61511 3.12458 4.21775 0.009551 -0.034953 0.076758 0.02171 0.00000 4.11908 0.015041 0.000000 0.042147 7.15158 0.00000 11.85697 -0.035464 0.000000 0.005492 8.42956 8.02780 14.05496 0.005261 0.000000 0.071767 3.48403 0.00000 14.11486 -0.004975 0.000000 -0.002546 3.64884 0.00000 1.78749 0.061382 0.000000 -0.096081 2.48878 8.02780 11.77652 0.004491 0.000000 -0.055782 4.39498 4.92108 14.04837 0.009067 0.015040 0.061771 4.39498 11.13452 14.04837 0.009067 -0.015040 0.061771 2.84258 5.03612 1.95069 -0.001499 0.092499 0.088764 2.84258 11.01948 1.95069 -0.001499 -0.092499 0.088764 1.61689 12.96596 11.90193 0.022572 -0.030968 0.067316 1.61689 3.08964 11.90193 0.022572 0.030968 0.067316 1.42461 8.02780 3.77290 -0.040181 0.000000 -0.107546 7.69869 8.02780 5.05303 -0.038178 0.000000 -0.004989 2.81230 14.25442 4.17305 -0.006591 -0.078586 -0.121747 2.81230 1.80118 4.17305 -0.006591 0.078586 -0.121747 0.27827 0.00000 13.58016 -0.036678 0.000000 -0.024894 6.85604 0.00000 2.13766 -0.040151 0.000000 -0.111615 5.71961 8.02780 11.93955 -0.023869 0.000000 -0.060593 6.50136 0.00000 14.92678 0.009958 0.000000 0.009635 0.77625 0.00000 0.95452 -0.022387 0.000000 0.110823 9.11707 8.02780 10.63460 0.003335 0.000000 -0.059784 1.56604 6.24399 14.11120 0.002309 -0.027314 0.025045 1.56604 9.81161 14.11120 0.002309 0.027314 0.025045 5.67584 6.14144 1.61160 0.009128 -0.050701 -0.097063 5.67584 9.91416 1.61160 0.009128 0.050701 -0.097063 4.42424 14.26769 11.43329 -0.003029 0.004953 0.035916 4.42424 1.78791 11.43329 -0.003029 -0.004953 0.035916 ----------------------------------------------------------------------------------- total drift: -0.007487 0.000000 -0.209230 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.6274438507 eV energy without entropy= -1365.5790416352 energy(sigma->0) = -1365.60324274 d Force = 0.6993310E-01[ 0.518E-01, 0.880E-01] d Energy = 0.6965044E-01 0.283E-03 d Force = 0.3837042E+01[ 0.382E+01, 0.386E+01] d Ewald = 0.3837091E+01-0.494E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.069650 1 .order -0.069933 -0.088039 -0.051827 (g-gl).g = 0.319E+00 g.g = 0.367E+00 gl.gl = 0.790E+00 g(Force) = 0.367E+00 g(Stress)= 0.000E+00 ortho = 0.207E-01 gamma = 0.40407 trial = 0.23456 opt step = 0.57027 (harmonic = 0.57027) maximal distance =0.01740200 next E = -1365.664815 (d E = -0.10702) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1068586E-01 (-0.1571875E+01) number of electron 1119.9999909 magnetization augmentation part 69.8630537 magnetization free energy = -0.134343692621E+04 energy without entropy= -0.134338661835E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.9627762E-01 (-0.1240033E+00) number of electron 1119.9999908 magnetization augmentation part 70.0437962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6105 0.6105 free energy = -0.134353320383E+04 energy without entropy= -0.134351380109E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.7058751E-02 (-0.1090098E+00) number of electron 1119.9999910 magnetization augmentation part 69.7471120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5398 0.7832 0.2964 free energy = -0.134352614508E+04 energy without entropy= -0.134347578034E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4810393E-01 (-0.4636133E-01) number of electron 1119.9999909 magnetization augmentation part 69.9093680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5899 1.1076 0.3801 0.2821 free energy = -0.134347804115E+04 energy without entropy= -0.134343256905E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6948994E-02 (-0.8292962E-02) number of electron 1119.9999909 magnetization augmentation part 69.9373428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8558 1.7888 1.0338 0.3004 0.3004 free energy = -0.134347109216E+04 energy without entropy= -0.134343052742E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.1248347E-01 (-0.1391205E-01) number of electron 1119.9999910 magnetization augmentation part 69.7867959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8388 2.0792 1.0396 0.5697 0.2527 0.2527 free energy = -0.134348357562E+04 energy without entropy= -0.134343110211E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1410704E-01 (-0.1400369E-01) number of electron 1119.9999909 magnetization augmentation part 69.8992131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8728 2.3062 0.9329 0.9329 0.5648 0.2500 0.2500 free energy = -0.134346946858E+04 energy without entropy= -0.134342289058E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.1231132E-03 (-0.1003767E-02) number of electron 1119.9999909 magnetization augmentation part 69.9090388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8332 2.3381 0.9926 0.9926 0.5041 0.5041 0.2506 0.2506 free energy = -0.134346934547E+04 energy without entropy= -0.134342418667E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.1354975E-03 (-0.1022749E-03) number of electron 1119.9999909 magnetization augmentation part 69.8996836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8608 2.4830 1.0355 1.0355 0.6306 0.6002 0.6002 0.2507 0.2507 free energy = -0.134346920997E+04 energy without entropy= -0.134342260484E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1396000E-04 (-0.1562048E-04) number of electron 1119.9999909 magnetization augmentation part 69.8996836 magnetization free energy = -0.134346922393E+04 energy without entropy= -0.134342297854E+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 -40.0901 2 -40.2189 3 -40.0151 4 -40.0151 5 -44.3015 6 -44.3015 7 -42.7422 8 -42.7422 9 -42.7099 10 -42.8126 11 -41.3500 12 -41.3500 13 -40.0460 14 -40.0460 15 -42.6326 16 -42.6326 17 -95.0507 18 -95.0507 19 -95.0748 20 -95.0748 21 -99.4441 22 -99.4441 23 -98.9823 24 -98.9823 25 -96.6130 26 -96.6130 27 -98.3133 28 -98.3133 29 -96.3215 30 -96.3215 31 -98.0788 32 -98.0788 33 -74.8761 34 -74.8761 35 -74.8334 36 -74.8334 37 -74.7821 38 -74.7821 39 -74.9776 40 -74.9776 41 -75.0123 42 -75.0123 43 -74.8657 44 -74.8657 45 -74.2765 46 -74.2765 47 -74.2546 48 -74.2546 49 -76.5982 50 -76.0344 51 -76.0344 52 -76.3398 53 -76.3398 54 -78.5137 55 -78.5137 56 -78.9366 57 -78.9366 58 -78.8829 59 -78.8829 60 -79.0484 61 -79.0484 62 -78.6296 63 -78.6296 64 -78.6451 65 -78.6451 66 -79.2371 67 -79.2371 68 -78.4199 69 -78.4199 70 -79.0782 71 -80.0117 72 -80.0117 73 -78.9334 74 -78.9334 75 -79.2339 76 -79.2339 77 -80.0138 78 -80.0138 79 -79.1775 80 -75.8445 81 -75.8445 82 -77.6800 83 -77.6800 84 -76.1009 85 -76.1009 86 -77.8427 87 -77.8427 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0.062198 -0.006287 0.007205 6.41904 2.19930 16.67319 -0.045245 0.020485 0.077979 6.41904 13.85630 16.67319 -0.045245 -0.020485 0.077979 9.19627 10.21160 9.07734 -0.038229 -0.029417 0.039107 9.19627 5.84400 9.07734 -0.038229 0.029417 0.039107 4.91456 1.70048 16.79248 0.053940 0.042137 0.011512 4.91456 14.35512 16.79248 0.053940 -0.042137 0.011512 1.07431 9.72535 8.93296 0.046761 -0.045895 0.028152 1.07431 6.33025 8.93296 0.046761 0.045895 0.028152 9.31582 2.01163 13.84229 -0.001978 -0.068792 0.007395 9.31582 14.04397 13.84229 -0.001978 0.068792 0.007395 7.49638 2.00229 1.94416 -0.020298 -0.036855 0.011317 7.49638 14.05331 1.94416 -0.020298 0.036855 0.011317 6.28794 10.05069 11.91403 -0.001335 -0.074728 0.044754 6.28794 6.00491 11.91403 -0.001335 0.074728 0.044754 0.02636 3.18916 14.81744 0.088309 -0.035567 0.081394 0.02636 12.86644 14.81744 0.088309 0.035567 0.081394 7.23035 3.24644 1.03313 -0.010000 0.254743 -0.128667 7.23035 12.80916 1.03313 -0.010000 -0.254743 -0.128667 5.99923 11.22221 10.93756 0.077088 0.038123 0.106776 5.99923 4.83339 10.93756 0.077088 -0.038123 0.106776 5.90043 0.00000 3.88840 0.014915 0.000000 0.040184 1.26184 0.00000 11.92470 -0.031794 0.000000 -0.097847 4.68801 8.02780 13.75963 -0.059288 0.000000 0.001030 4.53354 0.00000 4.73054 0.082445 0.000000 0.019151 2.65379 0.00000 11.09747 -0.038597 0.000000 -0.032092 3.31997 8.02780 14.60979 0.224369 0.000000 -0.033886 8.26108 8.02780 1.89836 -0.180539 0.000000 0.034922 4.69275 8.02780 4.16579 -0.013688 0.000000 -0.016200 5.61643 12.93002 4.22799 0.007226 0.042894 0.056146 5.61643 3.12558 4.22799 0.007226 -0.042894 0.056146 0.02114 0.00000 4.12239 0.021382 0.000000 0.032040 7.15018 0.00000 11.86239 -0.036372 0.000000 -0.020856 8.42893 8.02780 14.06182 0.003358 0.000000 0.061868 3.48266 0.00000 14.11964 -0.002686 0.000000 -0.026851 3.64754 0.00000 1.78396 0.067221 0.000000 -0.100036 2.48830 8.02780 11.77969 0.003668 0.000000 -0.070680 4.39545 4.92038 14.05586 0.003864 0.022195 0.040199 4.39545 11.13522 14.05586 0.003864 -0.022195 0.040199 2.84413 5.04328 1.95581 -0.006269 0.086385 0.084424 2.84413 11.01232 1.95581 -0.006269 -0.086385 0.084424 1.61749 12.96544 11.91033 0.029255 -0.028366 0.045386 1.61749 3.09016 11.91033 0.029255 0.028366 0.045386 1.42104 8.02780 3.76806 -0.034952 0.000000 -0.106054 7.69857 8.02780 5.04935 -0.042315 0.000000 0.013169 2.81466 14.25180 4.16331 -0.011198 -0.078142 -0.105837 2.81466 1.80380 4.16331 -0.011198 0.078142 -0.105837 0.27738 0.00000 13.57331 -0.041814 0.000000 0.000247 6.85186 0.00000 2.13422 -0.038208 0.000000 -0.109235 5.71869 8.02780 11.93243 -0.025774 0.000000 -0.035099 6.50258 0.00000 14.92263 0.004812 0.000000 0.034836 0.77884 0.00000 0.96268 -0.034651 0.000000 0.098552 9.11726 8.02780 10.62745 0.001058 0.000000 -0.039432 1.56649 6.24362 14.10752 0.005564 -0.026284 0.041369 1.56649 9.81198 14.10752 0.005564 0.026284 0.041369 5.67761 6.13530 1.60680 0.006044 -0.042050 -0.096848 5.67761 9.92030 1.60680 0.006044 0.042050 -0.096848 4.42362 14.26756 11.42830 -0.002766 0.007345 0.057255 4.42362 1.78804 11.42830 -0.002766 -0.007345 0.057255 ----------------------------------------------------------------------------------- total drift: 0.057448 -0.000000 -0.294026 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.6647015575 eV energy without entropy= -1365.6184561686 energy(sigma->0) = -1365.64157886 d Force = 0.3726503E-01[ 0.353E-03, 0.742E-01] d Energy = 0.3725771E-01 0.732E-05 d Force = 0.5419784E+01[ 0.538E+01, 0.546E+01] d Ewald = 0.5419923E+01-0.139E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4998037E-01 (-0.7091437E+00) number of electron 1119.9999927 magnetization augmentation part 69.8797622 magnetization free energy = -0.134351919034E+04 energy without entropy= -0.134346996925E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2925948E-01 (-0.3157164E-01) number of electron 1119.9999927 magnetization augmentation part 69.9878122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5806 0.5806 free energy = -0.134354844981E+04 energy without entropy= -0.134351692418E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1896289E-01 (-0.5197256E-01) number of electron 1119.9999927 magnetization augmentation part 69.7506151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4671 0.7440 0.1902 free energy = -0.134356741270E+04 energy without entropy= -0.134351671070E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2866967E-01 (-0.2308997E-01) number of electron 1119.9999927 magnetization augmentation part 69.8923129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4742 0.9424 0.2936 0.1866 free energy = -0.134353874304E+04 energy without entropy= -0.134349075085E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3253619E-02 (-0.8048471E-02) number of electron 1119.9999927 magnetization augmentation part 69.9061722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7644 1.6065 1.0351 0.2081 0.2081 free energy = -0.134353548942E+04 energy without entropy= -0.134348977722E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3254990E-03 (-0.2193299E-02) number of electron 1119.9999927 magnetization augmentation part 69.9101958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8285 1.9502 1.0184 0.7628 0.2056 0.2056 free energy = -0.134353516392E+04 energy without entropy= -0.134348987613E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.3869174E-03 (-0.2410410E-03) number of electron 1119.9999927 magnetization augmentation part 69.8831853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8161 2.1091 0.9441 0.9441 0.2070 0.2070 0.4853 free energy = -0.134353477700E+04 energy without entropy= -0.134348589508E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.2025043E-03 (-0.1145860E-03) number of electron 1119.9999927 magnetization augmentation part 69.8984638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8663 2.2159 1.1127 1.1127 0.7732 0.2071 0.2071 0.4352 free energy = -0.134353457450E+04 energy without entropy= -0.134348767884E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1768692E-04 (-0.6280874E-05) number of electron 1119.9999927 magnetization augmentation part 69.8984638 magnetization free energy = -0.134353459218E+04 energy without entropy= -0.134348776533E+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 -40.2136 3 -40.0241 4 -40.0241 5 -44.3103 6 -44.3103 7 -42.7467 8 -42.7467 9 -42.7028 10 -42.8125 11 -41.3591 12 -41.3591 13 -40.0514 14 -40.0514 15 -42.6390 16 -42.6390 17 -95.0538 18 -95.0538 19 -95.0631 20 -95.0631 21 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4.88458 0.175489 0.014027 0.132010 1.23416 4.83744 4.88458 0.175489 -0.014027 0.132010 2.51826 8.02780 2.04213 0.090031 0.000000 -0.053185 3.84655 8.02780 1.16563 -0.100720 0.000000 -0.028567 0.44885 0.00000 15.91456 -0.042117 0.000000 0.007711 5.54721 8.02780 9.83300 0.016249 0.000000 0.060063 9.24664 0.00000 17.26250 0.069753 0.000000 -0.026023 6.38475 8.02780 8.50795 0.048925 0.000000 0.079004 6.22017 0.00000 6.27227 0.040577 0.000000 0.090018 1.01102 0.00000 9.62165 0.060029 0.000000 0.100815 5.01427 8.02780 16.14950 0.044927 0.000000 0.101423 9.32139 8.02780 19.48599 -0.140712 0.000000 -0.113602 5.69831 0.00000 7.74237 0.076893 0.000000 -0.003764 1.54561 0.00000 8.15128 0.017608 0.000000 0.054931 4.48638 8.02780 17.62129 0.123338 0.000000 -0.030269 0.38308 8.02780 18.07738 -0.029266 0.000000 0.063204 5.65028 2.45129 12.89991 -0.012003 -0.040336 -0.062894 5.65028 13.60431 12.89991 -0.012003 0.040336 -0.062894 1.50427 2.49594 2.92788 0.039249 0.133636 -0.073059 1.50427 13.55966 2.92788 0.039249 -0.133636 -0.073059 0.34203 10.48597 12.83776 0.052295 0.013647 -0.013275 0.34203 5.56963 12.83776 0.052295 -0.013647 -0.013275 6.48436 1.93664 14.14991 -0.017761 -0.075163 -0.015203 6.48436 14.11896 14.14991 -0.017761 0.075163 -0.015203 0.70789 1.97958 1.68272 -0.116177 0.083383 -0.073269 0.70789 14.07602 1.68272 -0.116177 -0.083383 -0.073269 9.09657 9.97527 11.61211 -0.057866 0.034313 -0.038409 9.09657 6.08033 11.61211 -0.057866 -0.034313 -0.038409 1.28436 5.78570 16.29191 0.028730 -0.044996 0.010776 1.28436 10.26990 16.29191 0.028730 0.044996 0.010776 4.72229 13.85796 9.47333 -0.008457 0.051971 0.010576 4.72229 2.19764 9.47333 -0.008457 -0.051971 0.010576 9.51792 6.27702 16.86126 0.155214 -0.054745 0.057289 9.51792 9.77858 16.86126 0.155214 0.054745 0.057289 6.07489 14.30921 8.87288 0.075734 0.015115 0.010032 6.07489 1.74639 8.87288 0.075734 -0.015115 0.010032 6.41903 2.19998 16.67414 -0.056409 0.019288 0.086032 6.41903 13.85562 16.67414 -0.056409 -0.019288 0.086032 9.19608 10.21097 9.07780 -0.033610 -0.028691 0.033205 9.19608 5.84463 9.07780 -0.033610 0.028691 0.033205 4.91461 1.70109 16.79129 0.039511 0.026258 0.004646 4.91461 14.35451 16.79129 0.039511 -0.026258 0.004646 1.07393 9.72512 8.93274 0.055723 -0.049899 0.030455 1.07393 6.33048 8.93274 0.055723 0.049899 0.030455 9.31558 2.01209 13.84274 -0.002893 -0.073358 0.007142 9.31558 14.04351 13.84274 -0.002893 0.073358 0.007142 7.49544 2.00278 1.94023 -0.023167 -0.073722 0.016587 7.49544 14.05282 1.94023 -0.023167 0.073722 0.016587 6.28788 10.05069 11.91490 0.000013 -0.043075 0.038922 6.28788 6.00491 11.91490 0.000013 0.043075 0.038922 0.02871 3.18800 14.81873 0.090481 -0.029492 0.095179 0.02871 12.86760 14.81873 0.090481 0.029492 0.095179 7.23226 3.25077 1.03343 -0.004436 0.245364 -0.098648 7.23226 12.80483 1.03343 -0.004436 -0.245364 -0.098648 6.00025 11.22296 10.93879 0.058289 0.042295 0.073724 6.00025 4.83264 10.93879 0.058289 -0.042295 0.073724 5.90020 0.00000 3.88737 0.003265 0.000000 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-0.081180 0.074642 1.61809 12.96490 11.91563 0.029981 -0.026783 0.036532 1.61809 3.09070 11.91563 0.029981 0.026783 0.036532 1.41866 8.02780 3.76434 -0.032376 0.000000 -0.101112 7.69815 8.02780 5.04730 -0.045239 0.000000 0.021638 2.81596 14.24961 4.15672 -0.009941 -0.076760 -0.090711 2.81596 1.80599 4.15672 -0.009941 0.076760 -0.090711 0.27652 0.00000 13.56930 -0.042358 0.000000 0.012957 6.84910 0.00000 2.13130 -0.037695 0.000000 -0.105673 5.71794 8.02780 11.92797 -0.023482 0.000000 -0.022541 6.50334 0.00000 14.92048 0.001136 0.000000 0.043715 0.78008 0.00000 0.96827 -0.042573 0.000000 0.090443 9.11738 8.02780 10.62293 -0.000903 0.000000 -0.031966 1.56680 6.24318 14.10570 0.006225 -0.027551 0.048271 1.56680 9.81242 14.10570 0.006225 0.027551 0.048271 5.67870 6.13136 1.60318 0.001312 -0.037079 -0.097388 5.67870 9.92424 1.60318 0.001312 0.037079 -0.097388 4.42324 14.26755 11.42584 -0.004268 0.008794 0.066237 4.42324 1.78805 11.42584 -0.004268 -0.008794 0.066237 ----------------------------------------------------------------------------------- total drift: 0.200333 0.000000 -0.194708 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.7270247102 eV energy without entropy= -1365.6801978538 energy(sigma->0) = -1365.70361128 d Force = 0.6227064E-01[ 0.540E-01, 0.705E-01] d Energy = 0.6232315E-01-0.525E-04 d Force = 0.6615842E+00[ 0.701E+00, 0.623E+00] d Ewald = 0.6615551E+00 0.291E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.062323 1 .order -0.062271 -0.070510 -0.054031 (g-gl).g = 0.423E+00 g.g = 0.412E+00 gl.gl = 0.367E+00 g(Force) = 0.412E+00 g(Stress)= 0.000E+00 ortho = 0.105E-02 gamma = 1.15409 trial = 0.17066 opt step = 0.68265 (harmonic = 0.73024) maximal distance =0.02772125 next E = -1365.815554 (d E = -0.15085) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4027199E-01 (-0.6372687E+01) number of electron 1119.9999971 magnetization augmentation part 69.8544687 magnetization free energy = -0.134349430250E+04 energy without entropy= -0.134344214452E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2285913E+00 (-0.2980312E+00) number of electron 1119.9999971 magnetization augmentation part 70.0720021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7119 0.7119 free energy = -0.134372289384E+04 energy without entropy= -0.134370815999E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.3242160E-01 (-0.1910405E+00) number of electron 1119.9999970 magnetization augmentation part 69.7457417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4960 0.7185 0.2735 free energy = -0.134375531544E+04 energy without entropy= -0.134370533947E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1104331E+00 (-0.5687157E-01) number of electron 1119.9999970 magnetization augmentation part 69.8354653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5283 0.9364 0.3242 0.3242 free energy = -0.134364488238E+04 energy without entropy= -0.134359192267E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.7146223E-02 (-0.4139516E-01) number of electron 1119.9999971 magnetization augmentation part 69.9880363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7258 1.3162 1.0598 0.2637 0.2637 free energy = -0.134365202860E+04 energy without entropy= -0.134362144428E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1299879E-01 (-0.8691119E-02) number of electron 1119.9999970 magnetization augmentation part 69.8301560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8525 2.0380 1.0068 0.7170 0.2503 0.2503 free energy = -0.134363902981E+04 energy without entropy= -0.134358588823E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.4525545E-02 (-0.6068314E-02) number of electron 1119.9999971 magnetization augmentation part 69.9199928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8664 2.2281 0.9037 0.9037 0.6638 0.2496 0.2496 free energy = -0.134363450427E+04 energy without entropy= -0.134359095307E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.6066289E-03 (-0.7396160E-03) number of electron 1119.9999971 magnetization augmentation part 69.8957673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8888 2.3117 1.0395 1.0395 0.6659 0.6659 0.2497 0.2497 free energy = -0.134363389764E+04 energy without entropy= -0.134358653709E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.5722221E-04 (-0.1009151E-03) number of electron 1119.9999971 magnetization augmentation part 69.9005440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9321 2.4164 1.2578 1.2578 0.7045 0.7045 0.6161 0.2497 0.2497 free energy = -0.134363384042E+04 energy without entropy= -0.134358715374E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.9219919E-05 (-0.1328895E-04) number of electron 1119.9999971 magnetization augmentation part 69.9005440 magnetization free energy = -0.134363383120E+04 energy without entropy= -0.134358724656E+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 -40.1643 2 -40.1958 3 -40.0553 4 -40.0553 5 -44.3336 6 -44.3336 7 -42.7612 8 -42.7612 9 -42.6821 10 -42.8148 11 -41.3907 12 -41.3907 13 -40.0715 14 -40.0715 15 -42.6609 16 -42.6609 17 -95.0670 18 -95.0670 19 -95.0336 20 -95.0336 21 -99.4672 22 -99.4672 23 -99.0219 24 -99.0219 25 -96.6548 26 -96.6548 27 -98.3102 28 -98.3102 29 -96.3809 30 -96.3809 31 -98.0602 32 -98.0602 33 -74.8136 34 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1.99259 1.67930 -0.130295 -0.021366 -0.116676 0.70249 14.06301 1.67930 -0.130295 0.021366 -0.116676 9.09158 9.97891 11.61272 -0.068514 -0.066712 -0.094625 9.09158 6.07669 11.61272 -0.068514 0.066712 -0.094625 1.28606 5.78001 16.29453 0.003862 -0.029397 0.038114 1.28606 10.27559 16.29453 0.003862 0.029397 0.038114 4.72187 13.86355 9.47325 -0.039172 0.037878 0.054504 4.72187 2.19205 9.47325 -0.039172 -0.037878 0.054504 9.51758 6.27758 16.85996 0.207424 -0.068633 0.072217 9.51758 9.77802 16.85996 0.207424 0.068633 0.072217 6.07424 14.30784 8.87149 0.119637 0.041770 0.019267 6.07424 1.74776 8.87149 0.119637 -0.041770 0.019267 6.41899 2.20202 16.67699 -0.088012 0.014413 0.111513 6.41899 13.85358 16.67699 -0.088012 -0.014413 0.111513 9.19550 10.20909 9.07919 -0.016976 -0.026241 0.016215 9.19550 5.84651 9.07919 -0.016976 0.026241 0.016215 4.91478 1.70291 16.78772 -0.000522 -0.020499 -0.015194 4.91478 14.35269 16.78772 -0.000522 0.020499 -0.015194 1.07280 9.72444 8.93206 0.085094 -0.061987 0.038131 1.07280 6.33116 8.93206 0.085094 0.061987 0.038131 9.31483 2.01348 13.84406 -0.003689 -0.085827 0.007141 9.31483 14.04212 13.84406 -0.003689 0.085827 0.007141 7.49263 2.00427 1.92844 -0.028178 -0.178558 0.032471 7.49263 14.05133 1.92844 -0.028178 0.178558 0.032471 6.28769 10.05069 11.91750 0.007056 0.050459 0.022172 6.28769 6.00491 11.91750 0.007056 -0.050459 0.022172 0.03578 3.18453 14.82260 0.100795 -0.011903 0.137573 0.03578 12.87107 14.82260 0.100795 0.011903 0.137573 7.23797 3.26375 1.03433 0.017746 0.210423 0.005149 7.23797 12.79185 1.03433 0.017746 -0.210423 0.005149 6.00332 11.22521 10.94247 0.006730 0.054073 -0.023180 6.00332 4.83039 10.94247 0.006730 -0.054073 -0.023180 5.89954 0.00000 3.88425 -0.027732 0.000000 0.184102 1.25368 0.00000 11.91327 -0.036739 0.000000 -0.005783 4.68367 8.02780 13.74620 -0.102712 0.000000 0.168521 4.53328 0.00000 4.72699 0.116139 0.000000 0.035713 2.65047 0.00000 11.09308 0.030898 0.000000 -0.004166 3.31897 8.02780 14.60264 0.233652 0.000000 -0.018053 8.23285 8.02780 1.90396 -0.136296 0.000000 0.000837 4.69023 8.02780 4.16837 -0.014561 0.000000 -0.056235 5.61975 12.92910 4.25388 0.010801 0.069668 -0.005730 5.61975 3.12650 4.25388 0.010801 -0.069668 -0.005730 0.02049 0.00000 4.13122 0.039983 0.000000 0.012124 7.14570 0.00000 11.87441 -0.027936 0.000000 -0.074301 8.42759 8.02780 14.07995 0.009714 0.000000 0.016060 3.47936 0.00000 14.12997 0.006732 0.000000 -0.070162 3.64670 0.00000 1.77239 0.089260 0.000000 -0.111929 2.48730 8.02780 11.78478 0.005063 0.000000 -0.116009 4.39668 4.91947 14.07478 0.017069 0.039549 -0.012360 4.39668 11.13613 14.07478 0.017069 -0.039549 -0.012360 2.84756 5.06292 1.97058 -0.010901 0.060595 0.057549 2.84756 10.99268 1.97058 -0.010901 -0.060595 0.057549 1.61987 12.96328 11.93154 0.032842 -0.028489 -0.008069 1.61987 3.09232 11.93154 0.032842 0.028489 -0.008069 1.41152 8.02780 3.75320 -0.021120 0.000000 -0.087079 7.69690 8.02780 5.04116 -0.052294 0.000000 0.050139 2.81984 14.24307 4.13696 -0.002467 -0.075596 -0.048578 2.81984 1.81253 4.13696 -0.002467 0.075596 -0.048578 0.27394 0.00000 13.55727 -0.040473 0.000000 0.051141 6.84082 0.00000 2.12254 -0.032993 0.000000 -0.092455 5.71569 8.02780 11.91456 -0.014650 0.000000 0.020488 6.50562 0.00000 14.91405 -0.008790 0.000000 0.072792 0.78378 0.00000 0.98505 -0.063664 0.000000 0.066385 9.11773 8.02780 10.60937 -0.004706 0.000000 -0.005794 1.56773 6.24188 14.10024 0.011804 -0.030640 0.073819 1.56773 9.81372 14.10024 0.011804 0.030640 0.073819 5.68197 6.11952 1.59233 -0.010770 -0.023115 -0.095355 5.68197 9.93608 1.59233 -0.010770 0.023115 -0.095355 4.42209 14.26751 11.41847 -0.006697 0.014625 0.100322 4.42209 1.78809 11.41847 -0.006697 -0.014625 0.100322 ----------------------------------------------------------------------------------- total drift: -0.072777 0.000000 -0.195364 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.8163879285 eV energy without entropy= -1365.7698032925 energy(sigma->0) = -1365.79309561 d Force = 0.8944582E-01[ 0.168E-01, 0.162E+00] d Energy = 0.8936322E-01 0.826E-04 d Force = 0.2456466E+01[ 0.281E+01, 0.210E+01] d Ewald = 0.2455589E+01 0.877E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5250205E-01 (-0.1338035E+01) number of electron 1119.9999978 magnetization augmentation part 69.9797089 magnetization free energy = -0.134368634247E+04 energy without entropy= -0.134365126971E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1095836E+00 (-0.1469410E+00) number of electron 1119.9999977 magnetization augmentation part 69.7427968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4438 0.4438 free energy = -0.134379592605E+04 energy without entropy= -0.134374642741E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.7556297E-01 (-0.3812298E-01) number of electron 1119.9999978 magnetization augmentation part 69.9873166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6630 1.0453 0.2806 free energy = -0.134372036308E+04 energy without entropy= -0.134368771148E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1264191E-02 (-0.1337331E-01) number of electron 1119.9999978 magnetization augmentation part 69.8126237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6765 1.1527 0.6574 0.2195 free energy = -0.134372162727E+04 energy without entropy= -0.134366834813E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.5776604E-02 (-0.1895496E-01) number of electron 1119.9999978 magnetization augmentation part 69.9398374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8293 1.7052 1.0506 0.3666 0.1946 free energy = -0.134371585067E+04 energy without entropy= -0.134367387043E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.7347363E-02 (-0.2951151E-02) number of electron 1119.9999978 magnetization augmentation part 70.0255292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7710 2.0028 0.9841 0.4599 0.2042 0.2042 free energy = -0.134372319803E+04 energy without entropy= -0.134370121737E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1020002E-01 (-0.2008147E-03) number of electron 1119.9999978 magnetization augmentation part 69.9547633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8371 2.2047 0.9591 0.7019 0.7019 0.2025 0.2526 free energy = -0.134371299801E+04 energy without entropy= -0.134367401992E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.5352218E-03 (-0.1142814E-03) number of electron 1119.9999978 magnetization augmentation part 69.9450939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8530 2.2765 0.8946 0.8946 0.8715 0.5866 0.2038 0.2437 free energy = -0.134371246279E+04 energy without entropy= -0.134367158125E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.6795331E-03 (-0.1998759E-04) number of electron 1119.9999978 magnetization augmentation part 69.9106793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8863 2.2429 1.1592 1.1592 0.7573 0.7573 0.5676 0.2038 0.2432 free energy = -0.134371178326E+04 energy without entropy= -0.134366555243E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3494583E-04 (-0.1394420E-04) number of electron 1119.9999978 magnetization augmentation part 69.9106793 magnetization free energy = -0.134371181820E+04 energy without entropy= -0.134366636560E+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 -40.1433 2 -40.1914 3 -40.0422 4 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18.87324 0.037708 0.080521 0.039079 8.03379 2.30513 18.99780 -0.053141 0.074339 0.050207 8.03379 13.75047 18.99780 -0.053141 -0.074339 0.050207 9.53172 1.74635 18.86528 0.111816 -0.003112 -0.012524 9.53172 14.30925 18.86528 0.111816 0.003112 -0.012524 1.63752 8.02780 6.05016 -0.044330 0.000000 0.005653 0.85112 8.02780 7.40701 -0.002965 0.000000 0.041029 6.84637 10.47869 2.98323 -0.013531 -0.004340 -0.149153 6.84637 5.57691 2.98323 -0.013531 0.004340 -0.149153 7.70760 9.97284 4.24212 0.052748 -0.074899 -0.049083 7.70760 6.08276 4.24212 0.052748 0.074899 -0.049083 2.49839 13.79961 6.41688 -0.014081 -0.039678 0.022774 2.49839 2.25599 6.41688 -0.014081 0.039678 0.022774 1.13505 14.32472 6.99493 0.010129 0.026360 -0.005815 1.13505 1.73088 6.99493 0.010129 -0.026360 -0.005815 7.62718 10.21375 6.81401 0.024214 0.000664 0.029677 7.62718 5.84185 6.81401 0.024214 -0.000664 0.029677 6.12359 9.71590 6.92381 0.026731 -0.024866 -0.018476 6.12359 6.33970 6.92381 0.026731 0.024866 -0.018476 0.89110 10.01002 3.96872 -0.092424 -0.006088 -0.029227 0.89110 6.04558 3.96872 -0.092424 0.006088 -0.029227 1.25111 11.21523 4.88002 0.121240 0.004919 0.062465 1.25111 4.84037 4.88002 0.121240 -0.004919 0.062465 2.51943 8.02780 2.03912 0.114464 0.000000 -0.072625 3.84386 8.02780 1.14864 -0.040920 0.000000 0.003590 0.44660 0.00000 15.91125 -0.072678 0.000000 -0.027507 5.54861 8.02780 9.83801 -0.038163 0.000000 -0.009226 9.24961 0.00000 17.26438 -0.019254 0.000000 -0.013153 6.38894 8.02780 8.51919 0.021171 0.000000 0.048053 6.22247 0.00000 6.27556 0.000061 0.000000 0.019921 1.01874 0.00000 9.62903 0.038947 0.000000 0.081730 5.01563 8.02780 16.15267 -0.005122 0.000000 -0.012989 9.30845 8.02780 19.49419 -0.044930 0.000000 0.168777 5.70427 0.00000 7.74672 0.016807 0.000000 0.008350 1.55031 0.00000 8.15910 0.056639 0.000000 0.014534 4.48961 8.02780 17.62379 0.016707 0.000000 0.028151 0.38884 8.02780 18.09497 0.013428 0.000000 0.062269 5.65106 2.44781 12.89631 0.001268 -0.015573 -0.057583 5.65106 13.60779 12.89631 0.001268 0.015573 -0.057583 1.50248 2.51281 2.91436 0.127159 0.066886 0.020214 1.50248 13.54279 2.91436 0.127159 -0.066886 0.020214 0.34333 10.48860 12.83156 0.077205 -0.025021 0.031293 0.34333 5.56700 12.83156 0.077205 0.025021 0.031293 6.48211 1.93290 14.14756 -0.011001 -0.024721 -0.041978 6.48211 14.12270 14.14756 -0.011001 0.024721 -0.041978 0.69873 1.99725 1.67646 -0.117777 0.033421 -0.067987 0.69873 14.05835 1.67646 -0.117777 -0.033421 -0.067987 9.08878 9.97940 11.61171 -0.061192 -0.037011 -0.074802 9.08878 6.07620 11.61171 -0.061192 0.037011 -0.074802 1.28675 5.77746 16.29603 -0.002790 -0.017965 0.023824 1.28675 10.27814 16.29603 -0.002790 0.017965 0.023824 4.72120 13.86616 9.47393 -0.020837 0.027944 0.009507 4.72120 2.18944 9.47393 -0.020837 -0.027944 0.009507 9.52018 6.27688 16.86042 0.022398 0.027679 0.006541 9.52018 9.77872 16.86042 0.022398 -0.027679 0.006541 6.07557 14.30787 8.87121 0.016353 -0.019421 -0.023506 6.07557 1.74773 8.87121 0.016353 0.019421 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0.008264 0.040931 -0.008718 6.00457 4.82883 10.94356 0.008264 -0.040931 -0.008718 5.89893 0.00000 3.88550 0.007503 0.000000 0.056998 1.25087 0.00000 11.90995 -0.024629 0.000000 -0.031856 4.68109 8.02780 13.74460 -0.040475 0.000000 -0.018415 4.53474 0.00000 4.72645 0.008237 0.000000 0.012951 2.64993 0.00000 11.09177 0.045373 0.000000 -0.005958 3.32176 8.02780 14.60037 0.040703 0.000000 -0.043806 8.22303 8.02780 1.90556 -0.132346 0.000000 -0.009095 4.68932 8.02780 4.16836 -0.016182 0.000000 -0.061781 5.62083 12.92975 4.26117 0.009897 0.074028 -0.015899 5.62083 3.12585 4.26117 0.009897 -0.074028 -0.015899 0.02084 0.00000 4.13389 0.047075 0.000000 0.017984 7.14406 0.00000 11.87685 -0.029976 0.000000 -0.077703 8.42733 8.02780 14.08532 0.008366 0.000000 0.009130 3.47851 0.00000 14.13199 0.009929 0.000000 -0.076490 3.64764 0.00000 1.76763 0.093321 0.000000 -0.113592 2.48708 8.02780 11.78469 0.006407 0.000000 -0.111178 4.39725 4.91974 14.07999 0.022424 0.043005 -0.022840 4.39725 11.13586 14.07999 0.022424 -0.043005 -0.022840 2.84839 5.06930 1.97554 -0.017798 0.050185 0.049572 2.84839 10.98630 1.97554 -0.017798 -0.050185 0.049572 1.62098 12.96229 11.93746 0.031382 -0.034890 -0.015877 1.62098 3.09331 11.93746 0.031382 0.034890 -0.015877 1.40853 8.02780 3.74783 -0.021564 0.000000 -0.075918 7.69574 8.02780 5.03949 -0.055771 0.000000 0.050513 2.82128 14.23959 4.12883 -0.006191 -0.074034 -0.042885 2.82128 1.81601 4.12883 -0.006191 0.074034 -0.042885 0.27242 0.00000 13.55338 -0.033937 0.000000 0.052957 6.83724 0.00000 2.11801 -0.019383 0.000000 -0.093269 5.71464 8.02780 11.90976 -0.008097 0.000000 0.016092 6.50636 0.00000 14.91257 -0.013703 0.000000 0.074436 0.78435 0.00000 0.99228 -0.071743 0.000000 0.058551 9.11781 8.02780 10.60415 -0.004794 0.000000 -0.002769 1.56824 6.24098 14.09914 0.002678 -0.035590 0.068040 1.56824 9.81462 14.09914 0.002678 0.035590 0.068040 5.68306 6.11473 1.58696 -0.002518 -0.020062 -0.079199 5.68306 9.94087 1.58696 -0.002518 0.020062 -0.079199 4.42156 14.26769 11.41699 -0.006089 0.017420 0.102009 4.42156 1.78791 11.41699 -0.006089 -0.017420 0.102009 ----------------------------------------------------------------------------------- total drift: 0.013709 0.000000 -0.144958 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.8882489296 eV energy without entropy= -1365.8427963255 energy(sigma->0) = -1365.86552263 d Force = 0.7176619E-01[ 0.433E-01, 0.100E+00] d Energy = 0.7186100E-01-0.948E-04 d Force = 0.4947438E+01[ 0.497E+01, 0.492E+01] d Ewald = 0.4947407E+01 0.317E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.071861 1 .order -0.071766 -0.100224 -0.043308 (g-gl).g = 0.293E+00 g.g = 0.344E+00 gl.gl = 0.412E+00 g(Force) = 0.344E+00 g(Stress)= 0.000E+00 ortho = 0.328E-01 gamma = 0.71064 trial = 0.27306 opt step = 0.48083 (harmonic = 0.48083) maximal distance =0.01463717 next E = -1365.904631 (d E = -0.08824) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5913066E-02 (-0.7748106E+00) number of electron 1119.9999975 magnetization augmentation part 69.9644054 magnetization free energy = -0.134371769632E+04 energy without entropy= -0.134367864756E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6117151E-01 (-0.7415475E-01) number of electron 1119.9999974 magnetization augmentation part 69.7579583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3638 0.3638 free energy = -0.134377886783E+04 energy without entropy= -0.134372961116E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3430466E-01 (-0.3535181E-01) number of electron 1119.9999975 magnetization augmentation part 70.0295256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6259 1.0561 0.1957 free energy = -0.134374456317E+04 energy without entropy= -0.134372176665E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.8215966E-02 (-0.7825504E-03) number of electron 1119.9999975 magnetization augmentation part 69.8511546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8824 1.4368 1.0324 0.1781 free energy = -0.134373634721E+04 energy without entropy= -0.134368419070E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2087093E-02 (-0.8244787E-03) number of electron 1119.9999975 magnetization augmentation part 70.0056977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9340 2.0020 1.0084 0.5514 0.1741 free energy = -0.134373843430E+04 energy without entropy= -0.134370925332E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.5358834E-02 (-0.1720327E-03) number of electron 1119.9999975 magnetization augmentation part 69.9421735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8951 2.1432 0.9895 0.1745 0.5841 0.5841 free energy = -0.134373307546E+04 energy without entropy= -0.134369086769E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.4305283E-04 (-0.2295796E-03) number of electron 1119.9999975 magnetization augmentation part 69.9420524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8637 2.2450 0.8596 0.8596 0.8007 0.1743 0.2429 free energy = -0.134373311852E+04 energy without entropy= -0.134369083017E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.3002247E-03 (-0.5014280E-04) number of electron 1119.9999975 magnetization augmentation part 69.9293137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9345 2.2868 1.0990 1.0990 0.8103 0.8103 0.1744 0.2615 free energy = -0.134373281829E+04 energy without entropy= -0.134368848496E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2835479E-04 (-0.1093567E-04) number of electron 1119.9999975 magnetization augmentation part 69.9293137 magnetization free energy = -0.134373284665E+04 energy without entropy= -0.134368640219E+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 -40.1246 2 -40.1826 3 -40.0281 4 -40.0281 5 -44.3241 6 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0.88841 10.00842 3.96867 -0.105976 0.122356 -0.038648 0.88841 6.04718 3.96867 -0.105976 -0.122356 -0.038648 1.25633 11.21497 4.88114 0.040156 -0.025360 -0.096931 1.25633 4.84063 4.88114 0.040156 0.025360 -0.096931 2.52064 8.02780 2.03772 0.100112 0.000000 -0.046604 3.84278 8.02780 1.14511 -0.015118 0.000000 0.004839 0.44568 0.00000 15.91068 -0.080713 0.000000 -0.060231 5.54881 8.02780 9.83975 -0.057517 0.000000 -0.087123 9.25039 0.00000 17.26461 -0.050878 0.000000 -0.005995 6.38973 8.02780 8.52211 0.046848 0.000000 0.024317 6.22315 0.00000 6.27685 -0.019750 0.000000 -0.027720 1.02094 0.00000 9.63203 0.008924 0.000000 -0.003457 5.01627 8.02780 16.15429 -0.046943 0.000000 -0.127438 9.30550 8.02780 19.49785 -0.052672 0.000000 0.096529 5.70615 0.00000 7.74746 -0.037542 0.000000 0.033110 1.55141 0.00000 8.16114 0.087351 0.000000 -0.016323 4.49083 8.02780 17.62435 -0.027442 0.000000 0.046447 0.39016 8.02780 18.09908 0.012701 0.000000 0.064156 5.65089 2.44674 12.89483 0.037558 0.008124 -0.024547 5.65089 13.60886 12.89483 0.037558 -0.008124 -0.024547 1.50326 2.51677 2.91190 0.103479 0.073102 -0.002296 1.50326 13.53883 2.91190 0.103479 -0.073102 -0.002296 0.34458 10.48881 12.83088 0.035019 -0.009061 -0.007238 0.34458 5.56679 12.83088 0.035019 0.009061 -0.007238 6.48156 1.93155 14.14699 -0.010901 0.015358 -0.064235 6.48156 14.12405 14.14699 -0.010901 -0.015358 -0.064235 0.69587 2.00078 1.67430 -0.108402 0.074039 -0.032150 0.69587 14.05482 1.67430 -0.108402 -0.074039 -0.032150 9.08666 9.97978 11.61094 -0.055454 -0.014669 -0.059532 9.08666 6.07582 11.61094 -0.055454 0.014669 -0.059532 1.28728 5.77552 16.29717 -0.007885 -0.009132 0.014217 1.28728 10.28008 16.29717 -0.007885 0.009132 0.014217 4.72069 13.86815 9.47446 -0.006761 0.019764 -0.024221 4.72069 2.18745 9.47446 -0.006761 -0.019764 -0.024221 9.52217 6.27636 16.86077 -0.123895 0.103669 -0.045552 9.52217 9.77924 16.86077 -0.123895 -0.103669 -0.045552 6.07658 14.30789 8.87100 -0.060352 -0.064983 -0.055328 6.07658 1.74771 8.87100 -0.060352 0.064983 -0.055328 6.41692 2.20371 16.68149 0.121231 0.010025 -0.049601 6.41692 13.85189 16.68149 0.121231 -0.010025 -0.049601 9.19473 10.20722 9.08050 -0.006279 -0.011528 -0.005466 9.19473 5.84838 9.08050 -0.006279 0.011528 -0.005466 4.91488 1.70364 16.78499 -0.004767 -0.040788 -0.026282 4.91488 14.35196 16.78499 -0.004767 0.040788 -0.026282 1.07403 9.72254 8.93249 -0.079580 0.070353 -0.082163 1.07403 6.33306 8.93249 -0.079580 -0.070353 -0.082163 9.31425 2.01241 13.84511 -0.028150 0.086347 0.006381 9.31425 14.04319 13.84511 -0.028150 -0.086347 0.006381 7.49010 2.00111 1.92133 -0.032586 0.005309 0.013414 7.49010 14.05449 1.92133 -0.032586 -0.005309 0.013414 6.28773 10.05187 11.91976 -0.007088 -0.009918 0.017367 6.28773 6.00373 11.91976 -0.007088 0.009918 0.017367 0.04283 3.18194 14.82838 0.011117 -0.024134 -0.037547 0.04283 12.87366 14.82838 0.011117 0.024134 -0.037547 7.24219 3.27729 1.03504 0.017759 0.170354 0.039302 7.24219 12.77831 1.03504 0.017759 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0.022547 0.048442 -0.033576 4.39769 11.13566 14.08396 0.022547 -0.048442 -0.033576 2.84902 5.07415 1.97931 -0.030405 0.047727 0.049102 2.84902 10.98145 1.97931 -0.030405 -0.047727 0.049102 1.62183 12.96154 11.94196 0.031243 -0.042372 -0.019138 1.62183 3.09406 11.94196 0.031243 0.042372 -0.019138 1.40626 8.02780 3.74375 -0.020633 0.000000 -0.065396 7.69485 8.02780 5.03822 -0.058069 0.000000 0.051671 2.82238 14.23695 4.12264 -0.007847 -0.073323 -0.039353 2.82238 1.81865 4.12264 -0.007847 0.073323 -0.039353 0.27127 0.00000 13.55043 -0.028943 0.000000 0.053624 6.83452 0.00000 2.11455 -0.009810 0.000000 -0.095297 5.71384 8.02780 11.90610 -0.003299 0.000000 0.010490 6.50693 0.00000 14.91144 -0.016537 0.000000 0.074287 0.78478 0.00000 0.99779 -0.077213 0.000000 0.052504 9.11786 8.02780 10.60019 -0.003732 0.000000 -0.001657 1.56863 6.24030 14.09830 -0.003455 -0.039931 0.062768 1.56863 9.81530 14.09830 -0.003455 0.039931 0.062768 5.68390 6.11109 1.58287 0.002754 -0.017477 -0.068841 5.68390 9.94451 1.58287 0.002754 0.017477 -0.068841 4.42116 14.26783 11.41587 -0.005872 0.019926 0.103031 4.42116 1.78777 11.41587 -0.005872 -0.019926 0.103031 ----------------------------------------------------------------------------------- total drift: 0.010512 0.000000 -0.192425 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.9045358363 eV energy without entropy= -1365.8580913819 energy(sigma->0) = -1365.88131361 d Force = 0.1593065E-01[-0.109E-02, 0.330E-01] d Energy = 0.1628691E-01-0.356E-03 d Force = 0.3796435E+01[ 0.381E+01, 0.378E+01] d Ewald = 0.3796409E+01 0.267E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2305957E-01 (-0.1001870E+01) number of electron 1119.9999984 magnetization augmentation part 69.9124094 magnetization free energy = -0.134375587786E+04 energy without entropy= -0.134370909588E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3363829E-01 (-0.3471520E-01) number of electron 1119.9999984 magnetization augmentation part 70.0025870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6613 0.6613 free energy = -0.134378951615E+04 energy without entropy= -0.134375933802E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.3814887E-01 (-0.7541478E-01) number of electron 1119.9999982 magnetization augmentation part 69.7589727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6037 1.0135 0.1939 free energy = -0.134382766502E+04 energy without entropy= -0.134377883503E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.4827672E-01 (-0.2007693E-01) number of electron 1119.9999983 magnetization augmentation part 69.8989201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5831 0.9731 0.5822 0.1941 free energy = -0.134377938830E+04 energy without entropy= -0.134373152160E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1991178E-02 (-0.4559537E-02) number of electron 1119.9999984 magnetization augmentation part 69.9710532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7384 1.6023 0.9617 0.1949 0.1949 free energy = -0.134378137948E+04 energy without entropy= -0.134374412117E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2419318E-02 (-0.3419899E-03) number of electron 1119.9999984 magnetization augmentation part 69.9361722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8468 2.1218 0.9900 0.7052 0.2086 0.2086 free energy = -0.134377896016E+04 energy without entropy= -0.134373585677E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3102260E-03 (-0.2071530E-03) number of electron 1119.9999984 magnetization augmentation part 69.9411899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9056 2.3280 0.9166 0.9166 0.8599 0.2061 0.2061 free energy = -0.134377864993E+04 energy without entropy= -0.134373647367E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.2518528E-03 (-0.4098152E-04) number of electron 1119.9999983 magnetization augmentation part 69.9161804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9689 2.4041 1.2512 1.2512 0.7319 0.7319 0.2060 0.2060 free energy = -0.134377839808E+04 energy without entropy= -0.134373250711E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.7653158E-05 (-0.5090455E-04) number of electron 1119.9999983 magnetization augmentation part 69.9161804 magnetization free energy = -0.134377839043E+04 energy without entropy= -0.134373397457E+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 -40.1409 2 -40.2110 3 -40.0410 4 -40.0410 5 -44.3057 6 -44.3057 7 -42.7761 8 -42.7761 9 -42.6501 10 -42.8402 11 -41.3863 12 -41.3863 13 -40.0620 14 -40.0620 15 -42.6620 16 -42.6620 17 -95.0080 18 -95.0080 19 -95.0057 20 -95.0057 21 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18.86800 -0.013619 0.063082 -0.065620 9.53767 14.30709 18.86800 -0.013619 -0.063082 -0.065620 1.63513 8.02780 6.05195 -0.053275 0.000000 -0.016823 0.85281 8.02780 7.41196 -0.001896 0.000000 0.028835 6.85005 10.48019 2.97569 0.131486 0.058607 -0.032262 6.85005 5.57541 2.97569 0.131486 -0.058607 -0.032262 7.71224 9.96876 4.23847 0.051170 0.036466 -0.126263 7.71224 6.08684 4.23847 0.051170 -0.036466 -0.126263 2.49971 13.79440 6.41889 0.057486 -0.034485 -0.112787 2.49971 2.26120 6.41889 0.057486 0.034485 -0.112787 1.13822 14.32560 6.99570 -0.041754 0.058216 -0.034748 1.13822 1.73000 6.99570 -0.041754 -0.058216 -0.034748 7.62852 10.21390 6.81877 0.013033 0.000510 0.030388 7.62852 5.84170 6.81877 0.013033 -0.000510 0.030388 6.12468 9.71483 6.92259 0.000713 -0.052234 -0.038007 6.12468 6.34077 6.92259 0.000713 0.052234 -0.038007 0.88399 10.00861 3.96802 -0.108061 0.157665 -0.036633 0.88399 6.04699 3.96802 -0.108061 -0.157665 -0.036633 1.26238 11.21432 4.88085 -0.009947 -0.043946 -0.176118 1.26238 4.84128 4.88085 -0.009947 0.043946 -0.176118 2.52341 8.02780 2.03555 0.069952 0.000000 -0.029376 3.84143 8.02780 1.14151 -0.017652 0.000000 -0.011773 0.44349 0.00000 15.90916 -0.073943 0.000000 -0.035368 5.54815 8.02780 9.84024 -0.070153 0.000000 -0.098318 9.25043 0.00000 17.26476 -0.033037 0.000000 -0.012589 6.39126 8.02780 8.52553 0.015960 0.000000 0.019714 6.22355 0.00000 6.27777 -0.019885 0.000000 -0.039178 1.02336 0.00000 9.63511 -0.019322 0.000000 -0.069586 5.01622 8.02780 16.15405 -0.045882 0.000000 -0.113175 9.30163 8.02780 19.50313 -0.065335 0.000000 0.004009 5.70755 0.00000 7.74873 -0.023586 0.000000 0.018375 1.55389 0.00000 8.16302 0.014880 0.000000 0.009140 4.49168 8.02780 17.62563 -0.026550 0.000000 0.038834 0.39172 8.02780 18.10434 -0.042856 0.000000 0.091985 5.65129 2.44576 12.89292 0.045376 0.020016 -0.012593 5.65129 13.60984 12.89292 0.045376 -0.020016 -0.012593 1.50564 2.52199 2.90930 0.030621 0.091251 -0.074514 1.50564 13.53361 2.90930 0.030621 -0.091251 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10.20620 9.08100 0.020694 -0.006185 -0.029456 9.19428 5.84940 9.08100 0.020694 0.006185 -0.029456 4.91485 1.70336 16.78336 -0.016708 -0.050991 -0.037343 4.91485 14.35224 16.78336 -0.016708 0.050991 -0.037343 1.07337 9.72276 8.93144 -0.046826 0.054899 -0.065373 1.07337 6.33284 8.93144 -0.046826 -0.054899 -0.065373 9.31356 2.01324 13.84568 -0.029513 0.072776 0.003450 9.31356 14.04236 13.84568 -0.029513 -0.072776 0.003450 7.48846 1.99977 1.91833 -0.038995 0.065251 -0.011226 7.48846 14.05583 1.91833 -0.038995 -0.065251 -0.011226 6.28764 10.05225 11.92104 -0.011363 -0.029999 0.013042 6.28764 6.00335 11.92104 -0.011363 0.029999 0.013042 0.04617 3.18040 14.83041 -0.010621 -0.022071 -0.069592 0.04617 12.87520 14.83041 -0.010621 0.022071 -0.069592 7.24436 3.28598 1.03596 0.008386 0.138859 0.036388 7.24436 12.76962 1.03596 0.008386 -0.138859 0.036388 6.00667 11.22966 10.94530 0.019190 0.015132 0.020951 6.00667 4.82594 10.94530 0.019190 -0.015132 0.020951 5.89850 0.00000 3.88681 0.056641 0.000000 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-0.044656 0.051562 1.62318 12.96011 11.94637 0.027828 -0.039221 -0.029160 1.62318 3.09549 11.94637 0.027828 0.039221 -0.029160 1.40358 8.02780 3.73850 -0.020825 0.000000 -0.060006 7.69305 8.02780 5.03768 -0.059089 0.000000 0.051515 2.82340 14.23308 4.11560 -0.012734 -0.070864 -0.037719 2.82340 1.82252 4.11560 -0.012734 0.070864 -0.037719 0.26963 0.00000 13.54816 -0.021570 0.000000 0.047056 6.83154 0.00000 2.10951 -0.003141 0.000000 -0.088511 5.71296 8.02780 11.90244 -0.002602 0.000000 0.014116 6.50727 0.00000 14.91139 -0.019192 0.000000 0.074084 0.78406 0.00000 1.00432 -0.079953 0.000000 0.046665 9.11787 8.02780 10.59603 -0.006279 0.000000 0.003915 1.56898 6.23898 14.09838 -0.009834 -0.039946 0.048219 1.56898 9.81662 14.09838 -0.009834 0.039946 0.048219 5.68481 6.10702 1.57757 0.014563 -0.018930 -0.051466 5.68481 9.94858 1.57757 0.014563 0.018930 -0.051466 4.42066 14.26827 11.41627 -0.006241 0.020060 0.096016 4.42066 1.78733 11.41627 -0.006241 -0.020060 0.096016 ----------------------------------------------------------------------------------- total drift: 0.162127 0.000000 -0.258767 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.9500420257 eV energy without entropy= -1365.9056261714 energy(sigma->0) = -1365.92783410 d Force = 0.4539256E-01[ 0.311E-01, 0.596E-01] d Energy = 0.4550619E-01-0.114E-03 d Force = 0.1878677E+02[ 0.188E+02, 0.188E+02] d Ewald = 0.1878667E+02 0.926E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.045506 1 .order -0.045393 -0.059638 -0.031147 (g-gl).g = 0.237E+00 g.g = 0.193E+00 gl.gl = 0.344E+00 g(Force) = 0.193E+00 g(Stress)= 0.000E+00 ortho =-0.526E-02 gamma = 0.68819 trial = 0.31461 opt step = 0.65856 (harmonic = 0.65856) maximal distance =0.01817882 next E = -1365.966954 (d E = -0.06242) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.8925876E-02 (-0.1197824E+01) number of electron 1119.9999987 magnetization augmentation part 69.9049988 magnetization free energy = -0.134376947220E+04 energy without entropy= -0.134372201420E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4722906E-01 (-0.4299103E-01) number of electron 1119.9999988 magnetization augmentation part 70.0389814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5808 0.5808 free energy = -0.134381670126E+04 energy without entropy= -0.134379691198E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.3303725E-01 (-0.9299958E-01) number of electron 1119.9999986 magnetization augmentation part 69.7551148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6004 0.9930 0.2077 free energy = -0.134384973851E+04 energy without entropy= -0.134380092534E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.5318907E-01 (-0.1284336E-01) number of electron 1119.9999987 magnetization augmentation part 69.8994076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8265 1.3388 0.9217 0.2189 free energy = -0.134379654943E+04 energy without entropy= -0.134374893182E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1301807E-02 (-0.2228144E-02) number of electron 1119.9999987 magnetization augmentation part 69.9574179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8904 1.8893 1.0263 0.2265 0.4194 free energy = -0.134379785124E+04 energy without entropy= -0.134375879408E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.6836301E-03 (-0.2594661E-02) number of electron 1119.9999987 magnetization augmentation part 69.9508323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8397 2.0702 0.9604 0.6954 0.2300 0.2422 free energy = -0.134379716761E+04 energy without entropy= -0.134375685864E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.8557882E-03 (-0.2447177E-03) number of electron 1119.9999987 magnetization augmentation part 69.9061262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8721 2.2572 0.9443 0.9443 0.5693 0.2235 0.2937 free energy = -0.134379631182E+04 energy without entropy= -0.134374941017E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.1381746E-03 (-0.2473935E-03) number of electron 1119.9999987 magnetization augmentation part 69.9359394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9233 2.4968 1.1218 1.1218 0.8036 0.2228 0.3618 0.3344 free energy = -0.134379617365E+04 energy without entropy= -0.134375370520E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1155362E-03 (-0.2318084E-04) number of electron 1119.9999987 magnetization augmentation part 69.9261941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9643 2.5574 1.3002 1.3002 0.7998 0.7998 0.2228 0.4182 0.3158 free energy = -0.134379605811E+04 energy without entropy= -0.134375199696E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2881298E-04 (-0.3631996E-05) number of electron 1119.9999987 magnetization augmentation part 69.9261941 magnetization free energy = -0.134379608693E+04 energy without entropy= -0.134375222052E+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 -40.1603 2 -40.2456 3 -40.0571 4 -40.0571 5 -44.2869 6 -44.2869 7 -42.7767 8 -42.7767 9 -42.6434 10 -42.8396 11 -41.4000 12 -41.4000 13 -40.0687 14 -40.0687 15 -42.6642 16 -42.6642 17 -95.0002 18 -95.0002 19 -95.0126 20 -95.0126 21 -99.4240 22 -99.4240 23 -99.0728 24 -99.0728 25 -96.6254 26 -96.6254 27 -98.3170 28 -98.3170 29 -96.4255 30 -96.4255 31 -98.0669 32 -98.0669 33 -74.8230 34 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-0.060155 0.000000 0.051707 2.82452 14.22884 4.10790 -0.015894 -0.069064 -0.036887 2.82452 1.82676 4.10790 -0.015894 0.069064 -0.036887 0.26784 0.00000 13.54568 -0.013509 0.000000 0.040246 6.82827 0.00000 2.10400 0.003785 0.000000 -0.083555 5.71200 8.02780 11.89845 -0.001800 0.000000 0.017284 6.50765 0.00000 14.91134 -0.021040 0.000000 0.074200 0.78327 0.00000 1.01147 -0.082100 0.000000 0.040243 9.11787 8.02780 10.59148 -0.009136 0.000000 0.009622 1.56936 6.23754 14.09847 -0.015736 -0.040558 0.032163 1.56936 9.81806 14.09847 -0.015736 0.040558 0.032163 5.68581 6.10258 1.57177 0.027272 -0.020665 -0.033611 5.68581 9.95302 1.57177 0.027272 0.020665 -0.033611 4.42010 14.26875 11.41670 -0.005943 0.020700 0.089378 4.42010 1.78685 11.41670 -0.005943 -0.020700 0.089378 ----------------------------------------------------------------------------------- total drift: 0.108407 0.000000 -0.247296 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.9675861767 eV energy without entropy= -1365.9237197757 energy(sigma->0) = -1365.94565298 d Force = 0.1724382E-01[ 0.437E-03, 0.341E-01] d Energy = 0.1754415E-01-0.300E-03 d Force = 0.2058646E+02[ 0.206E+02, 0.206E+02] d Ewald = 0.2058634E+02 0.119E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2941499E-01 (-0.5384521E+00) number of electron 1119.9999984 magnetization augmentation part 69.9402782 magnetization free energy = -0.134382547310E+04 energy without entropy= -0.134378374853E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2646451E-01 (-0.2676475E-01) number of electron 1119.9999983 magnetization augmentation part 69.8011478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2676 0.2676 free energy = -0.134385193761E+04 energy without entropy= -0.134379945932E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.3805396E-02 (-0.2642560E-01) number of electron 1119.9999985 magnetization augmentation part 70.0278731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4611 0.7839 0.1384 free energy = -0.134384813222E+04 energy without entropy= -0.134382555180E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3683892E-02 (-0.8448833E-03) number of electron 1119.9999984 magnetization augmentation part 69.8657954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3939 0.8908 0.1623 0.1286 free energy = -0.134384444832E+04 energy without entropy= -0.134379378035E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.7019846E-02 (-0.4164200E-02) number of electron 1119.9999985 magnetization augmentation part 69.9468045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6671 1.2889 1.0821 0.1793 0.1182 free energy = -0.134383742848E+04 energy without entropy= -0.134379685647E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.2301914E-04 (-0.5227055E-03) number of electron 1119.9999984 magnetization augmentation part 69.9035685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8109 2.0238 1.0458 0.6847 0.1824 0.1176 free energy = -0.134383740546E+04 energy without entropy= -0.134379044743E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.3080280E-03 (-0.8178819E-04) number of electron 1119.9999984 magnetization augmentation part 69.9223643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8174 2.1825 0.9313 0.7453 0.7453 0.1821 0.1176 free energy = -0.134383709743E+04 energy without entropy= -0.134379267945E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.5609734E-05 (-0.1053503E-04) number of electron 1119.9999984 magnetization augmentation part 69.9223643 magnetization free energy = -0.134383709182E+04 energy without entropy= -0.134379258914E+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 -40.1600 2 -40.2283 3 -40.0411 4 -40.0411 5 -44.2933 6 -44.2933 7 -42.7835 8 -42.7835 9 -42.6485 10 -42.8480 11 -41.3975 12 -41.3975 13 -40.0476 14 -40.0476 15 -42.6734 16 -42.6734 17 -95.0046 18 -95.0046 19 -95.0012 20 -95.0012 21 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0.105659 0.53942 0.00000 16.87522 -0.046284 0.000000 -0.022391 5.47323 8.02780 8.84079 0.069740 0.000000 0.036152 6.52593 0.00000 7.22053 0.031753 0.000000 0.058416 0.71904 0.00000 8.65540 0.162563 0.000000 0.117096 5.30376 8.02780 17.09360 0.013936 0.000000 0.021360 9.12594 8.02780 18.55379 0.055170 0.000000 0.151912 6.34237 2.72208 13.55314 -0.051261 -0.054683 -0.023143 6.34237 13.33352 13.55314 -0.051261 0.054683 -0.023143 0.82054 2.84324 2.21746 0.141642 -0.034874 0.008241 0.82054 13.21236 2.21746 0.141642 0.034874 0.008241 9.28130 10.80025 12.12021 0.089705 -0.139349 0.049517 9.28130 5.25535 12.12021 0.089705 0.139349 0.049517 0.77160 5.85212 17.12487 -0.033072 0.008503 0.102525 0.77160 10.20348 17.12487 -0.033072 -0.008503 0.102525 5.22607 13.86797 8.60352 -0.032982 0.043942 0.090296 5.22607 2.18763 8.60352 -0.032982 -0.043942 0.090296 5.62690 2.18577 17.25138 0.062747 0.029415 -0.026398 5.62690 13.86983 17.25138 0.062747 -0.029415 -0.026398 0.35788 10.23382 8.47170 -0.060962 0.017697 0.034125 0.35788 5.82178 8.47170 -0.060962 -0.017697 0.034125 9.24155 2.99619 13.93681 0.012539 -0.017022 0.087910 9.24155 13.05941 13.93681 0.012539 0.017022 0.087910 7.53810 2.99985 1.91833 0.014555 -0.052416 0.013368 7.53810 13.05575 1.91833 0.014555 0.052416 0.013368 6.40223 11.02914 11.82236 -0.047114 0.050220 -0.005615 6.40223 5.02646 11.82236 -0.047114 -0.050220 -0.005615 5.50977 0.00000 4.79474 0.002813 0.000000 0.154168 1.67335 0.00000 10.98722 0.043379 0.000000 0.053684 4.30207 8.02780 14.63765 0.020345 0.000000 0.083730 4.30129 0.00000 19.68115 -0.059764 0.000000 0.003860 5.16541 0.00000 18.38255 -0.100276 0.000000 -0.005343 3.45852 5.73396 19.29971 -0.121941 -0.041469 0.064790 3.45852 10.32164 19.29971 -0.121941 0.041469 0.064790 4.92696 6.25541 18.89630 -0.021629 -0.093510 0.056411 4.92696 9.80019 18.89630 -0.021629 0.093510 0.056411 8.03504 2.32411 19.01111 0.066273 0.051074 0.006811 8.03504 13.73149 19.01111 0.066273 -0.051074 0.006811 9.54308 1.75172 18.86913 -0.034510 0.073747 -0.031018 9.54308 14.30388 18.86913 -0.034510 -0.073747 -0.031018 1.63178 8.02780 6.05311 -0.045570 0.000000 0.034697 0.85426 8.02780 7.41718 0.013755 0.000000 0.015922 6.85576 10.48262 2.96765 0.206423 0.085243 0.042261 6.85576 5.57298 2.96765 0.206423 -0.085243 0.042261 7.71761 9.96559 4.23253 0.049255 0.045076 -0.120614 7.71761 6.09001 4.23253 0.049255 -0.045076 -0.120614 2.50195 13.78887 6.41872 0.059687 -0.030414 -0.125150 2.50195 2.26673 6.41872 0.059687 0.030414 -0.125150 1.13993 14.32787 6.99559 0.071118 -0.015910 -0.004466 1.13993 1.72773 6.99559 0.071118 0.015910 -0.004466 7.63031 10.21403 6.82365 -0.038650 0.002089 0.059020 7.63031 5.84157 6.82365 -0.038650 -0.002089 0.059020 6.12584 9.71284 6.92073 -0.006353 -0.051566 -0.041267 6.12584 6.34276 6.92073 -0.006353 0.051566 -0.041267 0.87515 10.01046 3.96657 -0.101690 0.140660 -0.027677 0.87515 6.04514 3.96657 -0.101690 -0.140660 -0.027677 1.27283 11.21266 4.87832 -0.041865 -0.052229 -0.185297 1.27283 4.84294 4.87832 -0.041865 0.052229 -0.185297 2.52873 8.02780 2.03152 0.021781 0.000000 -0.030253 3.83887 8.02780 1.13476 -0.006769 0.000000 -0.046396 0.43904 0.00000 15.90635 -0.056926 0.000000 0.015493 5.54633 8.02780 9.84028 -0.081004 0.000000 -0.061277 9.25040 0.00000 17.26488 -0.002814 0.000000 -0.021374 6.39390 8.02780 8.53182 -0.020667 0.000000 0.009523 6.22413 0.00000 6.27903 -0.004304 0.000000 -0.019036 1.02739 0.00000 9.63960 -0.040710 0.000000 -0.122139 5.01581 8.02780 16.15286 -0.024519 0.000000 -0.032978 9.29403 8.02780 19.51195 -0.059014 0.000000 -0.048115 5.71001 0.00000 7.75106 0.009476 0.000000 -0.006869 1.55790 0.00000 8.16669 -0.062032 0.000000 0.032466 4.49304 8.02780 17.62818 -0.010707 0.000000 0.018078 0.39377 8.02780 18.11479 -0.100660 0.000000 0.123662 5.65242 2.44422 12.88946 0.035364 0.027772 -0.012640 5.65242 13.61138 12.88946 0.035364 -0.027772 -0.012640 1.50960 2.53228 2.90346 -0.057695 0.097341 -0.162849 1.50960 13.52332 2.90346 -0.057695 -0.097341 -0.162849 0.34896 10.48931 12.82759 -0.102887 0.026107 -0.125861 0.34896 5.56629 12.82759 -0.102887 -0.026107 -0.125861 6.47944 1.92860 14.14204 -0.004613 0.029342 -0.052497 6.47944 14.12700 14.14204 -0.004613 -0.029342 -0.052497 0.68226 2.01518 1.66682 -0.070291 0.098512 0.029621 0.68226 14.04042 1.66682 -0.070291 -0.098512 0.029621 9.07785 9.98079 11.60615 -0.023512 0.062011 0.006360 9.07785 6.07481 11.60615 -0.023512 -0.062011 0.006360 1.28913 5.76938 16.29997 0.064438 -0.005692 -0.119950 1.28913 10.28622 16.29997 0.064438 0.005692 -0.119950 4.71920 13.87486 9.47406 0.029958 0.004653 -0.096245 4.71920 2.18074 9.47406 0.029958 -0.004653 -0.096245 9.52252 6.27955 16.85974 0.036804 0.004392 0.007713 9.52252 9.77605 16.85974 0.036804 -0.004392 0.007713 6.07665 14.30477 8.86759 -0.001110 -0.029968 -0.039558 6.07665 1.75083 8.86759 -0.001110 0.029968 -0.039558 6.41945 2.20628 16.68529 -0.025398 -0.003281 0.045166 6.41945 13.84932 16.68529 -0.025398 0.003281 0.045166 9.19387 10.20437 9.08149 0.030498 -0.000997 -0.036273 9.19387 5.85123 9.08149 0.030498 0.000997 -0.036273 4.91459 1.70237 16.78004 -0.008224 -0.044063 -0.034286 4.91459 14.35323 16.78004 -0.008224 0.044063 -0.034286 1.07210 9.72344 8.92917 0.018357 0.017664 -0.025530 1.07210 6.33216 8.92917 0.018357 -0.017664 -0.025530 9.31208 2.01519 13.84671 -0.026623 0.018375 0.000109 9.31208 14.04041 13.84671 -0.026623 -0.018375 0.000109 7.48516 1.99833 1.91261 -0.053163 0.107437 -0.059085 7.48516 14.05727 1.91261 -0.053163 -0.107437 -0.059085 6.28736 10.05254 11.92341 -0.014939 -0.029462 0.002662 6.28736 6.00306 11.92341 -0.014939 0.029462 0.002662 0.05196 3.17747 14.83329 -0.022728 -0.009006 -0.063454 0.05196 12.87813 14.83329 -0.022728 0.009006 -0.063454 7.24828 3.30250 1.03786 -0.002786 0.078352 0.038403 7.24828 12.75310 1.03786 -0.002786 -0.078352 0.038403 6.00897 11.23273 10.94725 0.024774 -0.005323 0.035523 6.00897 4.82287 10.94725 0.024774 0.005323 0.035523 5.89920 0.00000 3.88581 0.055613 0.000000 -0.159828 1.24195 0.00000 11.89690 0.018673 0.000000 -0.113859 4.67428 8.02780 13.73072 0.044376 0.000000 -0.186592 4.53529 0.00000 4.72440 -0.059727 0.000000 -0.032838 2.65062 0.00000 11.08739 -0.024492 0.000000 -0.022485 3.32450 8.02780 14.59049 -0.061099 0.000000 -0.043915 8.18822 8.02780 1.90924 -0.081250 0.000000 -0.032446 4.68566 8.02780 4.16490 -0.027618 0.000000 -0.069055 5.62473 12.93564 4.28116 0.015454 0.073292 -0.055516 5.62473 3.11996 4.28116 0.015454 -0.073292 -0.055516 0.02433 0.00000 4.14307 0.047697 0.000000 0.027165 7.13782 0.00000 11.87974 -0.013410 0.000000 -0.094973 8.42699 8.02780 14.10162 0.014639 0.000000 -0.006045 3.47651 0.00000 14.13393 0.009275 0.000000 -0.081372 3.65515 0.00000 1.74759 0.072866 0.000000 -0.113085 2.48663 8.02780 11.77898 -0.011087 0.000000 -0.094212 4.40016 4.92293 14.09386 0.029271 0.043807 -0.033644 4.40016 11.13267 14.09386 0.029271 -0.043807 -0.033644 2.84929 5.09064 1.99276 -0.045054 0.024696 0.030018 2.84929 10.96496 1.99276 -0.045054 -0.024696 0.030018 1.62580 12.95727 11.95403 0.019542 -0.039348 -0.038051 1.62580 3.09833 11.95403 0.019542 0.039348 -0.038051 1.39858 8.02780 3.72859 -0.018316 0.000000 -0.051956 7.68932 8.02780 5.03710 -0.059781 0.000000 0.051620 2.82513 14.22555 4.10257 -0.014293 -0.064834 -0.031866 2.82513 1.83005 4.10257 -0.014293 0.064834 -0.031866 0.26657 0.00000 13.54436 -0.008836 0.000000 0.031856 6.82617 0.00000 2.09975 0.002185 0.000000 -0.073950 5.71136 8.02780 11.89596 -0.000473 0.000000 0.022151 6.50773 0.00000 14.91187 -0.021437 0.000000 0.070597 0.78212 0.00000 1.01645 -0.082163 0.000000 0.036947 9.11780 8.02780 10.58857 -0.012375 0.000000 0.007835 1.56950 6.23629 14.09878 -0.015149 -0.038820 0.026370 1.56950 9.81931 14.09878 -0.015149 0.038820 0.026370 5.68667 6.09951 1.56772 0.028404 -0.021464 -0.029669 5.68667 9.95609 1.56772 0.028404 0.021464 -0.029669 4.41970 14.26923 11.41767 -0.007902 0.021634 0.080597 4.41970 1.78637 11.41767 -0.007902 -0.021634 0.080597 ----------------------------------------------------------------------------------- total drift: 0.060968 0.000000 -0.269661 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.0099408885 eV energy without entropy= -1365.9654382073 energy(sigma->0) = -1365.98768955 d Force = 0.4220891E-01[ 0.373E-01, 0.472E-01] d Energy = 0.4235471E-01-0.146E-03 d Force = 0.1867432E+02[ 0.187E+02, 0.186E+02] d Ewald = 0.1867431E+02 0.101E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.042355 1 .order -0.042209 -0.047151 -0.037267 (g-gl).g = 0.276E+00 g.g = 0.297E+00 gl.gl = 0.193E+00 g(Force) = 0.297E+00 g(Stress)= 0.000E+00 ortho = 0.127E-02 gamma = 1.42910 trial = 0.15767 opt step = 0.63069 (harmonic = 0.75220) maximal distance =0.02809933 next E = -1366.080056 (d E = -0.11247) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4372663E-01 (-0.4845627E+01) number of electron 1119.9999981 magnetization augmentation part 69.9743565 magnetization free energy = -0.134379337080E+04 energy without entropy= -0.134375776847E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1791013E+00 (-0.2094351E+00) number of electron 1119.9999979 magnetization augmentation part 69.7598884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4872 0.4872 free energy = -0.134397247212E+04 energy without entropy= -0.134392486150E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1686164E-01 (-0.1558385E+00) number of electron 1119.9999981 magnetization augmentation part 70.0825270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5573 0.8466 0.2680 free energy = -0.134395561047E+04 energy without entropy= -0.134394785220E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.8216244E-02 (-0.4278427E-01) number of electron 1119.9999980 magnetization augmentation part 69.7807109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4286 0.8834 0.2668 0.1356 free energy = -0.134394739423E+04 energy without entropy= -0.134389669066E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4259499E-01 (-0.2637630E-01) number of electron 1119.9999981 magnetization augmentation part 69.9813235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6569 1.0831 1.0831 0.3379 0.1236 free energy = -0.134390479924E+04 energy without entropy= -0.134387118274E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.9128353E-02 (-0.2432898E-01) number of electron 1119.9999980 magnetization augmentation part 69.7962273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7643 1.8210 1.0301 0.4239 0.4239 0.1224 free energy = -0.134391392760E+04 energy without entropy= -0.134386236905E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.8699764E-02 (-0.2688813E-01) number of electron 1119.9999981 magnetization augmentation part 70.0124543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8138 2.2006 0.9900 0.8092 0.3806 0.3806 0.1219 free energy = -0.134390522783E+04 energy without entropy= -0.134387979048E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.6864242E-02 (-0.4902384E-03) number of electron 1119.9999980 magnetization augmentation part 69.9433758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7897 2.2121 0.8083 0.8083 0.8060 0.3856 0.3856 0.1220 free energy = -0.134389836359E+04 energy without entropy= -0.134385807746E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.2000108E-03 (-0.1231313E-03) number of electron 1119.9999980 magnetization augmentation part 69.9320884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8050 2.1820 0.9351 0.9351 0.7463 0.7463 0.3865 0.3865 0.1220 free energy = -0.134389816358E+04 energy without entropy= -0.134385601999E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.1983636E-03 (-0.7380868E-04) number of electron 1119.9999980 magnetization augmentation part 69.9094436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9182 2.2056 1.4612 1.4612 0.8871 0.6766 0.6766 0.3866 0.3866 0.1220 free energy = -0.134389836194E+04 energy without entropy= -0.134385295301E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4326666E-04 (-0.1073288E-04) number of electron 1119.9999980 magnetization augmentation part 69.9094436 magnetization free energy = -0.134389831868E+04 energy without entropy= -0.134385329941E+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 -40.1571 2 -40.1714 3 -39.9897 4 -39.9897 5 -44.3105 6 -44.3105 7 -42.8026 8 -42.8026 9 -42.6634 10 -42.8697 11 -41.3844 12 -41.3844 13 -39.9792 14 -39.9792 15 -42.6998 16 -42.6998 17 -95.0099 18 -95.0099 19 -94.9766 20 -94.9766 21 -99.4512 22 -99.4512 23 -99.1003 24 -99.1003 25 -96.5773 26 -96.5773 27 -98.3465 28 -98.3465 29 -96.3722 30 -96.3722 31 -98.0773 32 -98.0773 33 -74.7358 34 -74.7358 35 -74.7969 36 -74.7969 37 -74.7551 38 -74.7551 39 -74.9887 40 -74.9887 41 -74.8926 42 -74.8926 43 -74.7443 44 -74.7443 45 -74.2067 46 -74.2067 47 -74.2266 48 -74.2266 49 -76.5412 50 -75.9642 51 -75.9642 52 -76.1634 53 -76.1634 54 -78.6302 55 -78.6302 56 -78.9064 57 -78.9064 58 -78.9130 59 -78.9130 60 -79.0893 61 -79.0893 62 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0.00000 vdW -23.83667 -27.65981 -22.96126 -0.00000 -0.00000 0.95960 ------------------------------------------------------------------------------------- Total 0.77097 -2.38561 -1.88307 0.00000 0.00000 4.57901 in kB 0.23225 -0.71864 -0.56725 0.00000 0.00000 1.37938 external pressure = -0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.50603 13.78181 6.41588 -0.068742 -0.014720 0.069606 2.50603 2.27379 6.41588 -0.068742 0.014720 0.069606 1.14236 14.33074 6.99520 0.194055 -0.101610 0.038451 1.14236 1.72486 6.99520 0.194055 0.101610 0.038451 7.63182 10.21424 6.83031 -0.023643 -0.001976 0.046823 7.63182 5.84136 6.83031 -0.023643 0.001976 0.046823 6.12687 9.70949 6.91778 0.047753 0.007355 -0.003090 6.12687 6.34611 6.91778 0.047753 -0.007355 -0.003090 0.86314 10.01537 3.96435 -0.077645 -0.028249 -0.001493 0.86314 6.04023 3.96435 -0.077645 0.028249 -0.001493 1.28434 11.20982 4.87171 0.031960 -0.020501 0.041703 1.28434 4.84578 4.87171 0.031960 0.020501 0.041703 2.53557 8.02780 2.02657 -0.027053 0.000000 -0.084560 3.83560 8.02780 1.12633 0.019260 0.000000 -0.095835 0.43285 0.00000 15.90290 -0.031615 0.000000 0.087841 5.54302 8.02780 9.83878 -0.075949 0.000000 0.094385 9.25020 0.00000 17.26474 0.025655 0.000000 -0.025905 6.39679 8.02780 8.53949 -0.028867 0.000000 -0.001618 6.22456 0.00000 6.27981 0.040086 0.000000 0.079733 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3.11457 4.29128 0.007272 -0.072127 -0.070082 0.02756 0.00000 4.14899 0.046238 0.000000 0.019596 7.13370 0.00000 11.87879 -0.009979 0.000000 -0.081750 8.42710 8.02780 14.11092 0.023564 0.000000 -0.010577 3.47565 0.00000 14.13275 0.006818 0.000000 -0.058211 3.66175 0.00000 1.73316 0.061782 0.000000 -0.109777 2.48629 8.02780 11.77284 -0.021522 0.000000 -0.075058 4.40256 4.92599 14.10081 0.027704 0.042287 -0.030592 4.40256 11.12961 14.10081 0.027704 -0.042287 -0.030592 2.84886 5.10376 2.00373 -0.049578 0.002814 0.014784 2.84886 10.95184 2.00373 -0.049578 -0.002814 0.014784 1.62923 12.95342 11.96256 0.011128 -0.036920 -0.035820 1.62923 3.10218 11.96256 0.011128 0.036920 -0.035820 1.39236 8.02780 3.71609 -0.012973 0.000000 -0.043582 7.68408 8.02780 5.03712 -0.056511 0.000000 0.052483 2.82697 14.21566 4.08660 -0.009448 -0.051114 -0.014447 2.82697 1.83994 4.08660 -0.009448 0.051114 -0.014447 0.26274 0.00000 13.54040 0.007371 0.000000 0.007393 6.81984 0.00000 2.08700 0.001774 0.000000 -0.039419 5.70942 8.02780 11.88850 0.005211 0.000000 0.039229 6.50799 0.00000 14.91347 -0.023744 0.000000 0.059471 0.77870 0.00000 1.03141 -0.082684 0.000000 0.022877 9.11760 8.02780 10.57985 -0.022739 0.000000 0.004047 1.56989 6.23253 14.09969 -0.015284 -0.030187 0.008595 1.56989 9.82307 14.09969 -0.015284 0.030187 0.008595 5.68925 6.09031 1.55556 0.031797 -0.023190 -0.014648 5.68925 9.96529 1.55556 0.031797 0.023190 -0.014648 4.41848 14.27066 11.42056 -0.013515 0.022642 0.050881 4.41848 1.78494 11.42056 -0.013515 -0.022642 0.050881 ----------------------------------------------------------------------------------- total drift: -0.003272 0.000000 -0.360469 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.0748924380 eV energy without entropy= -1366.0298731701 energy(sigma->0) = -1366.05238280 d Force = 0.6370063E-01[ 0.156E-01, 0.112E+00] d Energy = 0.6495155E-01-0.125E-02 d Force = 0.5656282E+02[ 0.570E+02, 0.562E+02] d Ewald = 0.5656272E+02 0.996E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2362452E-01 (-0.5308041E+00) number of electron 1119.9999976 magnetization augmentation part 69.9429170 magnetization free energy = -0.134392198647E+04 energy without entropy= -0.134388027945E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1914905E-01 (-0.2048567E-01) number of electron 1119.9999976 magnetization augmentation part 69.8659397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4897 0.4897 free energy = -0.134394113552E+04 energy without entropy= -0.134389010863E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.1349353E-01 (-0.2089802E-01) number of electron 1119.9999977 magnetization augmentation part 70.0605188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4816 0.7699 0.1933 free energy = -0.134395462905E+04 energy without entropy= -0.134393983829E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.6089287E-02 (-0.2750772E-02) number of electron 1119.9999976 magnetization augmentation part 69.8450331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4490 0.9858 0.2254 0.1359 free energy = -0.134394853976E+04 energy without entropy= -0.134389693369E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1269508E-01 (-0.6114088E-02) number of electron 1119.9999977 magnetization augmentation part 69.9840352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7092 1.4663 0.9674 0.2876 0.1155 free energy = -0.134393584468E+04 energy without entropy= -0.134390210199E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3231963E-03 (-0.1714615E-02) number of electron 1119.9999976 magnetization augmentation part 69.8871321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8360 2.1709 0.9742 0.5985 0.3218 0.1147 free energy = -0.134393552148E+04 energy without entropy= -0.134388678222E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1755339E-02 (-0.1243320E-02) number of electron 1119.9999976 magnetization augmentation part 69.9456163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8430 2.3045 0.7747 0.7747 0.7670 0.3227 0.1147 free energy = -0.134393376614E+04 energy without entropy= -0.134389271074E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.3606229E-04 (-0.1171537E-03) number of electron 1119.9999976 magnetization augmentation part 69.9248751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8974 2.3643 1.1106 1.1106 0.1147 0.7743 0.3276 0.4801 free energy = -0.134393373008E+04 energy without entropy= -0.134388944566E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1866709E-04 (-0.6192661E-05) number of electron 1119.9999976 magnetization augmentation part 69.9248751 magnetization free energy = -0.134393371141E+04 energy without entropy= -0.134388964500E+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 -40.1257 2 -40.1649 3 -39.9678 4 -39.9678 5 -44.3189 6 -44.3189 7 -42.8091 8 -42.8091 9 -42.6735 10 -42.8760 11 -41.3841 12 -41.3841 13 -39.9694 14 -39.9694 15 -42.6981 16 -42.6981 17 -94.9973 18 -94.9973 19 -94.9896 20 -94.9896 21 -99.4654 22 -99.4654 23 -99.1016 24 -99.1016 25 -96.5618 26 -96.5618 27 -98.3544 28 -98.3544 29 -96.3654 30 -96.3654 31 -98.0823 32 -98.0823 33 -74.7637 34 -74.7637 35 -74.7682 36 -74.7682 37 -74.7499 38 -74.7499 39 -74.9500 40 -74.9500 41 -74.9082 42 -74.9082 43 -74.7513 44 -74.7513 45 -74.2077 46 -74.2077 47 -74.2280 48 -74.2280 49 -76.5336 50 -75.9444 51 -75.9444 52 -76.1468 53 -76.1468 54 -78.6270 55 -78.6270 56 -78.9201 57 -78.9201 58 -78.9178 59 -78.9178 60 -79.0933 61 -79.0933 62 -78.7544 63 -78.7544 64 -78.7487 65 -78.7487 66 -79.2700 67 -79.2700 68 -78.5552 69 -78.5552 70 -79.1554 71 -80.1638 72 -80.1638 73 -78.9976 74 -78.9976 75 -79.3334 76 -79.3334 77 -79.9770 78 -79.9770 79 -79.2829 80 -75.8693 81 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pressure = -0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.439E+01 0.171E-11 -.393E+03 0.337E+01 -.833E-14 0.394E+03 0.999E+00 0.000E+00 -.885E+00 0.192E-02 -.549E-13 0.258E-01 0.576E-01 0.423E-12 -.389E+03 -.744E+00 0.555E-15 0.390E+03 0.645E+00 0.000E+00 -.117E+01 -.520E-03 -.775E-13 0.122E-01 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11.28926 0.037343 -0.009109 0.015597 2.68038 2.69358 14.39062 -0.007922 0.010332 -0.044931 2.68038 13.36202 14.39062 -0.007922 -0.010332 -0.044931 3.36845 10.72353 11.29417 0.025757 -0.014940 -0.078341 3.36845 5.33207 11.29417 0.025757 0.014940 -0.078341 0.53738 0.00000 16.87096 -0.066089 0.000000 -0.001859 5.47518 8.02780 8.84164 -0.007934 0.000000 -0.045875 6.53048 0.00000 7.22370 0.001436 0.000000 -0.006863 0.72529 0.00000 8.66133 0.003613 0.000000 0.025966 5.30422 8.02780 17.09364 -0.066595 0.000000 -0.035659 9.12501 8.02780 18.56746 -0.085495 0.000000 0.057244 6.33887 2.72032 13.55071 0.026413 0.019791 -0.012445 6.33887 13.33528 13.55071 0.026413 -0.019791 -0.012445 0.81612 2.85549 2.21250 0.049354 0.090283 -0.049726 0.81612 13.20011 2.21250 0.049354 -0.090283 -0.049726 9.27827 10.79683 12.11997 0.023933 -0.010571 -0.007024 9.27827 5.25877 12.11997 0.023933 0.010571 -0.007024 0.77318 5.85153 17.12660 0.042359 0.044880 -0.062884 0.77318 10.20407 17.12660 0.042359 -0.044880 -0.062884 5.22448 13.86898 8.60394 -0.027235 0.015097 -0.030509 5.22448 2.18662 8.60394 -0.027235 -0.015097 -0.030509 5.62507 2.18405 17.25080 -0.018903 -0.019615 -0.036453 5.62507 13.87155 17.25080 -0.018903 0.019615 -0.036453 0.35628 10.23825 8.47373 -0.010202 0.033107 -0.052297 0.35628 5.81735 8.47373 -0.010202 -0.033107 -0.052297 9.23969 2.99639 13.94609 -0.023009 0.030678 -0.081992 9.23969 13.05921 13.94609 -0.023009 -0.030678 -0.081992 7.53816 2.99795 1.91527 0.033796 0.092167 0.061337 7.53816 13.05765 1.91527 0.033796 -0.092167 0.061337 6.40024 11.03075 11.82677 -0.024689 -0.003606 0.036542 6.40024 5.02485 11.82677 -0.024689 0.003606 0.036542 5.50946 0.00000 4.79484 0.009649 0.000000 -0.068052 1.67490 0.00000 10.97930 0.028520 0.000000 0.040549 4.30442 8.02780 14.62896 -0.037406 0.000000 -0.142970 4.29272 0.00000 19.68244 -0.036869 0.000000 0.026209 5.15719 0.00000 18.38410 -0.041293 0.000000 -0.022731 3.43966 5.72722 19.29803 0.002170 -0.026582 -0.025221 3.43966 10.32838 19.29803 0.002170 0.026582 -0.025221 4.92936 6.24246 18.91590 -0.059910 -0.076395 0.078908 4.92936 9.81314 18.91590 -0.059910 0.076395 0.078908 8.03755 2.34079 19.02213 0.064387 0.044439 0.059703 8.03755 13.71481 19.02213 0.064387 -0.044439 0.059703 9.55075 1.75866 18.87053 -0.045263 0.075394 0.033158 9.55075 14.29694 18.87053 -0.045263 -0.075394 0.033158 1.62536 8.02780 6.05635 -0.041990 0.000000 0.026442 0.85691 8.02780 7.42564 0.004216 0.000000 0.008394 6.87042 10.48874 2.95654 0.037850 0.010391 -0.043687 6.87042 5.56686 2.95654 0.037850 -0.010391 -0.043687 7.72725 9.96157 4.22023 0.019912 -0.030577 -0.060204 7.72725 6.09403 4.22023 0.019912 0.030577 -0.060204 2.50638 13.77957 6.41590 -0.055972 -0.010626 0.043201 2.50638 2.27603 6.41590 -0.055972 0.010626 0.043201 1.14544 14.33035 6.99556 0.081806 -0.030368 -0.002473 1.14544 1.72525 6.99556 0.081806 0.030368 -0.002473 7.63198 10.21428 6.83283 0.011087 -0.006535 0.024375 7.63198 5.84132 6.83283 0.011087 0.006535 0.024375 6.12776 9.70860 6.91688 0.035424 -0.001043 -0.010516 6.12776 6.34700 6.91688 0.035424 0.001043 -0.010516 0.85867 10.01646 3.96368 -0.072161 -0.023088 0.004150 0.85867 6.03914 3.96368 -0.072161 0.023088 0.004150 1.28810 11.20874 4.87028 0.041448 -0.014198 0.078147 1.28810 4.84686 4.87028 0.041448 0.014198 0.078147 2.53724 8.02780 2.02409 -0.041533 0.000000 -0.072932 3.83488 8.02780 1.12269 0.035470 0.000000 -0.103006 0.43066 0.00000 15.90296 -0.038230 0.000000 0.011286 5.54112 8.02780 9.83949 -0.071049 0.000000 0.046513 9.25045 0.00000 17.26439 -0.024290 0.000000 -0.009967 6.39728 8.02780 8.54171 0.043587 0.000000 -0.026267 6.22517 0.00000 6.28101 0.037732 0.000000 0.066081 1.03247 0.00000 9.64315 0.003319 0.000000 -0.022869 5.01478 8.02780 16.15120 0.000156 0.000000 0.068178 9.28091 8.02780 19.52495 -0.007551 0.000000 0.071568 5.71441 0.00000 7.75425 0.012318 0.000000 -0.005692 1.56221 0.00000 8.17323 0.014933 0.000000 -0.021462 4.49506 8.02780 17.63241 0.024361 0.000000 -0.023965 0.39390 8.02780 18.13461 -0.026445 0.000000 0.093267 5.65485 2.44261 12.88355 -0.023023 0.014348 -0.045718 5.65485 13.61299 12.88355 -0.023023 -0.014348 -0.045718 1.51370 2.55079 2.88936 -0.026274 0.023406 -0.139296 1.51370 13.50481 2.88936 -0.026274 -0.023406 -0.139296 0.34974 10.49054 12.82010 -0.051413 -0.043958 -0.052102 0.34974 5.56506 12.82010 -0.051413 0.043958 -0.052102 6.47722 1.92642 14.13561 0.004209 -0.026467 0.005938 6.47722 14.12918 14.13561 0.004209 0.026467 0.005938 0.66655 2.03257 1.66050 -0.025901 0.041242 0.042009 0.66655 14.02303 1.66050 -0.025901 -0.041242 0.042009 9.06841 9.98380 11.60169 -0.006491 0.000599 0.005408 9.06841 6.07180 11.60169 -0.006491 -0.000599 0.005408 1.29288 5.76319 16.29907 -0.034061 0.022288 0.024410 1.29288 10.29241 16.29907 -0.034061 -0.022288 0.024410 4.71860 13.88166 9.47071 -0.026888 0.001223 0.015682 4.71860 2.17394 9.47071 -0.026888 -0.001223 0.015682 9.52493 6.28234 16.85929 0.080088 -0.037277 0.025828 9.52493 9.77326 16.85929 0.080088 0.037277 0.025828 6.07728 14.30103 8.86312 0.047589 0.012181 -0.003611 6.07728 1.75457 8.86312 0.047589 -0.012181 -0.003611 6.42075 2.20866 16.69080 0.006577 -0.016386 0.012248 6.42075 13.84694 16.69080 0.006577 0.016386 0.012248 9.19376 10.20149 9.08151 -0.042767 -0.001040 0.029718 9.19376 5.85411 9.08151 -0.042767 0.001040 0.029718 4.91428 1.69986 16.77418 0.054509 0.011487 0.008889 4.91428 14.35574 16.77418 0.054509 -0.011487 0.008889 1.07125 9.72462 8.92533 0.036400 0.009086 -0.005694 1.07125 6.33098 8.92533 0.036400 -0.009086 -0.005694 9.30907 2.01796 13.84829 -0.021143 -0.055255 0.001960 9.30907 14.03764 13.84829 -0.021143 0.055255 0.001960 7.47835 1.99896 1.90167 -0.075187 0.052899 -0.124568 7.47835 14.05664 1.90167 -0.075187 -0.052899 -0.124568 6.28648 10.05251 11.92704 -0.016567 0.031923 -0.015366 6.28648 6.00309 11.92704 -0.016567 -0.031923 -0.015366 0.06039 3.17290 14.83658 -0.002774 0.023532 0.039903 0.06039 12.88270 14.83658 -0.002774 -0.023532 0.039903 7.25424 3.32960 1.04230 -0.012333 -0.014420 0.069835 7.25424 12.72600 1.04230 -0.012333 0.014420 0.069835 6.01315 11.23722 10.95122 -0.000789 -0.014960 -0.001303 6.01315 4.81838 10.95122 -0.000789 0.014960 -0.001303 5.90147 0.00000 3.88049 -0.036871 0.000000 0.038769 1.23591 0.00000 11.88275 0.013468 0.000000 -0.022463 4.67069 8.02780 13.71313 -0.016784 0.000000 0.059032 4.53311 0.00000 4.72166 0.036987 0.000000 -0.033405 2.65075 0.00000 11.08329 0.016338 0.000000 -0.000015 3.32379 8.02780 14.58112 0.060975 0.000000 -0.011460 8.15862 8.02780 1.91044 -0.045941 0.000000 -0.056793 4.68181 8.02780 4.15932 -0.020817 0.000000 -0.050973 5.62816 12.94349 4.29339 0.002098 0.068605 -0.065226 5.62816 3.11211 4.29339 0.002098 -0.068605 -0.065226 0.02906 0.00000 4.15097 0.049002 0.000000 0.022723 7.13237 0.00000 11.87752 -0.012994 0.000000 -0.073493 8.42742 8.02780 14.11351 0.024894 0.000000 -0.000474 3.47549 0.00000 14.13170 0.005887 0.000000 -0.050188 3.66444 0.00000 1.72760 0.042693 0.000000 -0.103028 2.48593 8.02780 11.77014 -0.028671 0.000000 -0.058903 4.40360 4.92740 14.10247 0.026188 0.043788 -0.029289 4.40360 11.12820 14.10247 0.026188 -0.043788 -0.029289 2.84813 5.10764 2.00712 -0.046942 0.007581 0.012763 2.84813 10.94796 2.00712 -0.046942 -0.007581 0.012763 1.63037 12.95184 11.96462 0.008363 -0.034957 -0.035749 1.63037 3.10376 11.96462 0.008363 0.034957 -0.035749 1.39038 8.02780 3.71190 -0.016571 0.000000 -0.043751 7.68185 8.02780 5.03776 -0.052697 0.000000 0.046688 2.82739 14.21214 4.08174 -0.001143 -0.043346 -0.010595 2.82739 1.84346 4.08174 -0.001143 0.043346 -0.010595 0.26171 0.00000 13.53933 0.005148 0.000000 0.000316 6.81801 0.00000 2.08279 0.002776 0.000000 -0.032559 5.70892 8.02780 11.88680 0.006843 0.000000 0.029716 6.50777 0.00000 14.91466 -0.022726 0.000000 0.049778 0.77669 0.00000 1.03606 -0.082356 0.000000 0.020850 9.11726 8.02780 10.57735 -0.023597 0.000000 -0.002032 1.56982 6.23107 14.10006 -0.008508 -0.027313 0.006245 1.56982 9.82453 14.10006 -0.008508 0.027313 0.006245 5.69039 6.08734 1.55182 0.022394 -0.021089 -0.022816 5.69039 9.96826 1.55182 0.022394 0.021089 -0.022816 4.41795 14.27135 11.42202 -0.012872 0.022082 0.044177 4.41795 1.78425 11.42202 -0.012872 -0.022082 0.044177 ----------------------------------------------------------------------------------- total drift: -0.043608 0.000000 -0.245850 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.1132135191 eV energy without entropy= -1366.0691471016 energy(sigma->0) = -1366.09118031 d Force = 0.3831334E-01[ 0.266E-01, 0.501E-01] d Energy = 0.3832108E-01-0.774E-05 d Force = 0.2711922E+02[ 0.271E+02, 0.271E+02] d Ewald = 0.2711924E+02-0.274E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.038321 1 .order -0.038313 -0.050059 -0.026568 (g-gl).g = 0.163E+00 g.g = 0.180E+00 gl.gl = 0.297E+00 g(Force) = 0.180E+00 g(Stress)= 0.000E+00 ortho = 0.330E-01 gamma = 0.54895 trial = 0.25227 opt step = 0.53760 (harmonic = 0.53760) maximal distance =0.01285724 next E = -1366.128230 (d E = -0.05334) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3525670E-02 (-0.6796678E+00) number of electron 1119.9999971 magnetization augmentation part 69.9512472 magnetization free energy = -0.134393020441E+04 energy without entropy= -0.134388868746E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2069554E-01 (-0.2244410E-01) number of electron 1119.9999971 magnetization augmentation part 69.8843276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6555 0.6555 free energy = -0.134395089995E+04 energy without entropy= -0.134390055036E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.2386740E-01 (-0.1483284E-01) number of electron 1119.9999972 magnetization augmentation part 70.0841652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5361 0.8687 0.2035 free energy = -0.134397476735E+04 energy without entropy= -0.134396614079E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1966472E-01 (-0.9910457E-03) number of electron 1119.9999971 magnetization augmentation part 69.8939712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4746 0.9958 0.2666 0.1613 free energy = -0.134395510263E+04 energy without entropy= -0.134390584733E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.7518592E-02 (-0.4736953E-02) number of electron 1119.9999972 magnetization augmentation part 69.9930346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7400 1.5021 0.9677 0.3575 0.1325 free energy = -0.134394758404E+04 energy without entropy= -0.134391449030E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2757693E-02 (-0.1816878E-02) number of electron 1119.9999971 magnetization augmentation part 69.8659619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8263 2.1470 0.9822 0.4357 0.4357 0.1308 free energy = -0.134395034173E+04 energy without entropy= -0.134389910472E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.4266704E-02 (-0.3834115E-02) number of electron 1119.9999971 magnetization augmentation part 69.9661829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8376 2.2805 0.8979 0.8979 0.4092 0.4092 0.1307 free energy = -0.134394607503E+04 energy without entropy= -0.134390746595E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.5863259E-03 (-0.1617286E-03) number of electron 1119.9999971 magnetization augmentation part 69.9413641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8601 2.3406 1.0549 1.0549 0.1307 0.4081 0.4081 0.6235 free energy = -0.134394548870E+04 energy without entropy= -0.134390261412E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1805190E-04 (-0.4996630E-04) number of electron 1119.9999971 magnetization augmentation part 69.9413641 magnetization free energy = -0.134394550675E+04 energy without entropy= -0.134390187083E+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 -40.0894 2 -40.1603 3 -39.9438 4 -39.9438 5 -44.3292 6 -44.3292 7 -42.8161 8 -42.8161 9 -42.6844 10 -42.8830 11 -41.3848 12 -41.3848 13 -39.9603 14 -39.9603 15 -42.6954 16 -42.6954 17 -94.9891 18 -94.9891 19 -94.9969 20 -94.9969 21 -99.4811 22 -99.4811 23 -99.1028 24 -99.1028 25 -96.5457 26 -96.5457 27 -98.3629 28 -98.3629 29 -96.3604 30 -96.3604 31 -98.0884 32 -98.0884 33 -74.7837 34 -74.7837 35 -74.7461 36 -74.7461 37 -74.7549 38 -74.7549 39 -74.9092 40 -74.9092 41 -74.9261 42 -74.9261 43 -74.7532 44 -74.7532 45 -74.2206 46 -74.2206 47 -74.2132 48 -74.2132 49 -76.5258 50 -75.9219 51 -75.9219 52 -76.1308 53 -76.1308 54 -78.6230 55 -78.6230 56 -78.9350 57 -78.9350 58 -78.9224 59 -78.9224 60 -79.0976 61 -79.0976 62 -78.7504 63 -78.7504 64 -78.7575 65 -78.7575 66 -79.2942 67 -79.2942 68 -78.5612 69 -78.5612 70 -79.1657 71 -80.1892 72 -80.1892 73 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------------------------------------------------------------------------------------- Total 2.45897 -3.28089 1.59155 0.00000 0.00000 4.58119 in kB 0.74074 -0.98833 0.47944 0.00000 0.00000 1.38003 external pressure = 0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.429E+01 0.222E-12 -.394E+03 0.327E+01 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5.26066 12.12032 -0.053472 -0.089104 -0.063488 0.77218 5.85264 17.12653 0.243885 -0.039085 -0.079249 0.77218 10.20296 17.12653 0.243885 0.039085 -0.079249 5.22272 13.86898 8.60400 0.080918 0.057238 -0.061329 5.22272 2.18662 8.60400 0.080918 -0.057238 -0.061329 5.62551 2.18343 17.24949 -0.141527 -0.028075 0.043585 5.62551 13.87217 17.24949 -0.141527 0.028075 0.043585 0.35493 10.24036 8.47335 0.078321 -0.024919 -0.012324 0.35493 5.81524 8.47335 0.078321 0.024919 -0.012324 9.23862 2.99724 13.94749 0.004615 -0.030647 -0.062162 9.23862 13.05836 13.94749 0.004615 0.030647 -0.062162 7.53845 2.99852 1.91490 0.046887 0.083594 0.082446 7.53845 13.05708 1.91490 0.046887 -0.083594 0.082446 6.39932 11.03108 11.82811 -0.005625 0.005577 0.055498 6.39932 5.02452 11.82811 -0.005625 -0.005577 0.055498 5.50941 0.00000 4.79456 0.017334 0.000000 -0.112470 1.67613 0.00000 10.97827 -0.027110 0.000000 -0.023578 4.30426 8.02780 14.62465 -0.003787 0.000000 -0.087251 4.29003 0.00000 19.68295 -0.026040 0.000000 0.037697 5.15425 0.00000 18.38436 0.001653 0.000000 -0.032912 3.43473 5.72519 19.29732 0.016988 -0.025053 -0.024084 3.43473 10.33041 19.29732 0.016988 0.025053 -0.024084 4.92912 6.23815 18.92163 -0.038572 -0.056882 0.093136 4.92912 9.81745 18.92163 -0.038572 0.056882 0.093136 8.04068 2.34516 19.02398 -0.134624 0.085878 0.237298 8.04068 13.71044 19.02398 -0.134624 -0.085878 0.237298 9.55304 1.76086 18.87160 -0.129769 0.115358 -0.002303 9.55304 14.29474 18.87160 -0.129769 -0.115358 -0.002303 1.62336 8.02780 6.05826 -0.051742 0.000000 -0.058823 0.85777 8.02780 7.42789 -0.009706 0.000000 0.007814 6.87584 10.49090 2.95409 -0.104028 -0.043369 -0.141257 6.87584 5.56470 2.95409 -0.104028 0.043369 -0.141257 7.73012 9.96018 4.21655 -0.000826 -0.026618 -0.071172 7.73012 6.09542 4.21655 -0.000826 0.026618 -0.071172 2.50679 13.77703 6.41592 -0.042291 -0.005925 0.014682 2.50679 2.27857 6.41592 -0.042291 0.005925 0.014682 1.14891 14.32990 6.99596 -0.048464 0.051756 -0.048466 1.14891 1.72570 6.99596 -0.048464 -0.051756 -0.048466 7.63215 10.21432 6.83569 0.050174 -0.011909 -0.000407 7.63215 5.84128 6.83569 0.050174 0.011909 -0.000407 6.12876 9.70760 6.91586 0.021649 -0.010654 -0.018410 6.12876 6.34800 6.91586 0.021649 0.010654 -0.018410 0.85363 10.01770 3.96293 -0.066259 -0.016202 0.010670 0.85363 6.03790 3.96293 -0.066259 0.016202 0.010670 1.29235 11.20751 4.86867 0.051561 -0.007296 0.119216 1.29235 4.84809 4.86867 0.051561 0.007296 0.119216 2.53913 8.02780 2.02129 -0.057056 0.000000 -0.059734 3.83406 8.02780 1.11858 0.053431 0.000000 -0.110429 0.42817 0.00000 15.90302 -0.046750 0.000000 -0.076772 5.53898 8.02780 9.84030 -0.065218 0.000000 -0.005938 9.25073 0.00000 17.26399 -0.080697 0.000000 0.008889 6.39784 8.02780 8.54423 0.126877 0.000000 -0.054052 6.22586 0.00000 6.28237 0.035064 0.000000 0.051671 1.03356 0.00000 9.64332 0.030424 0.000000 0.031396 5.01484 8.02780 16.15245 -0.035812 0.000000 -0.034528 9.27750 8.02780 19.52935 -0.010038 0.000000 0.038464 5.71619 0.00000 7.75469 -0.044005 0.000000 0.028256 1.56266 0.00000 8.17513 0.101669 0.000000 -0.070316 4.49590 8.02780 17.63329 0.016772 0.000000 -0.029262 0.39291 8.02780 18.14110 0.053098 0.000000 0.049736 5.65523 2.44233 12.88149 -0.022678 0.016717 -0.039038 5.65523 13.61327 12.88149 -0.022678 -0.016717 -0.039038 1.51377 2.55620 2.88360 0.051526 -0.022493 -0.066188 1.51377 13.49940 2.88360 0.051526 0.022493 -0.066188 0.34877 10.49080 12.81695 0.017041 -0.088172 0.022677 0.34877 5.56480 12.81695 0.017041 0.088172 0.022677 6.47670 1.92561 14.13397 0.004079 -0.029246 0.012387 6.47670 14.12999 14.13397 0.004079 0.029246 0.012387 0.66211 2.03759 1.65930 -0.011241 0.029558 0.045509 0.66211 14.01801 1.65930 -0.011241 -0.029558 0.045509 9.06593 9.98501 11.60078 -0.007746 -0.046400 -0.013222 9.06593 6.07059 11.60078 -0.007746 0.046400 -0.013222 1.29392 5.76171 16.29851 -0.080705 0.036985 0.088096 1.29392 10.29389 16.29851 -0.080705 -0.036985 0.088096 4.71845 13.88343 9.46953 -0.057146 -0.001043 0.067837 4.71845 2.17217 9.46953 -0.057146 0.001043 0.067837 9.52777 6.28195 16.85991 -0.069125 0.039446 -0.023957 9.52777 9.77365 16.85991 -0.069125 -0.039446 -0.023957 6.07870 14.30057 8.86212 -0.031795 -0.025421 -0.021140 6.07870 1.75503 8.86212 -0.031795 0.025421 -0.021140 6.42007 2.20912 16.69315 0.122455 -0.018712 -0.073770 6.42007 13.84648 16.69315 0.122455 0.018712 -0.073770 9.19339 10.20071 9.08176 -0.055551 0.002645 0.037814 9.19339 5.85489 9.08176 -0.055551 -0.002645 0.037814 4.91474 1.69931 16.77279 0.060236 0.014385 0.007957 4.91474 14.35629 16.77279 0.060236 -0.014385 0.007957 1.07216 9.72445 8.92478 -0.041261 0.068580 -0.056054 1.07216 6.33115 8.92478 -0.041261 -0.068580 -0.056054 9.30813 2.01758 13.84869 -0.026787 -0.001909 0.005311 9.30813 14.03802 13.84869 -0.026787 0.001909 0.005311 7.47580 1.99961 1.89759 -0.075457 0.060649 -0.129401 7.47580 14.05599 1.89759 -0.075457 -0.060649 -0.129401 6.28609 10.05290 11.92783 -0.018508 0.025963 -0.016837 6.28609 6.00270 11.92783 -0.018508 -0.025963 -0.016837 0.06268 3.17197 14.83808 -0.019728 0.024597 0.015614 0.06268 12.88363 14.83808 -0.019728 -0.024597 0.015614 7.25572 3.33643 1.04431 -0.021887 -0.016673 0.055431 7.25572 12.71917 1.04431 -0.021887 0.016673 0.055431 6.01433 11.23820 10.95246 -0.012850 -0.013392 -0.026506 6.01433 4.81740 10.95246 -0.012850 0.013392 -0.026506 5.90183 0.00000 3.87920 -0.054827 0.000000 0.075938 1.23460 0.00000 11.87829 0.003373 0.000000 0.041328 4.66948 8.02780 13.70962 -0.004492 0.000000 0.019097 4.53283 0.00000 4.72061 0.049043 0.000000 -0.033783 2.65030 0.00000 11.08205 0.087033 0.000000 0.020295 3.32475 8.02780 14.57866 0.009262 0.000000 -0.017695 8.15056 8.02780 1.91020 -0.035197 0.000000 -0.063945 4.68053 8.02780 4.15730 -0.018829 0.000000 -0.046188 5.62912 12.94626 4.29578 -0.007012 0.062253 -0.064132 5.62912 3.10934 4.29578 -0.007012 -0.062253 -0.064132 0.03077 0.00000 4.15320 0.049720 0.000000 0.026289 7.13087 0.00000 11.87608 -0.014474 0.000000 -0.063541 8.42778 8.02780 14.11644 0.024997 0.000000 0.001412 3.47530 0.00000 14.13051 0.000629 0.000000 -0.036388 3.66747 0.00000 1.72131 0.028931 0.000000 -0.100005 2.48551 8.02780 11.76707 -0.033387 0.000000 -0.038417 4.40477 4.92900 14.10435 0.024408 0.042737 -0.026952 4.40477 11.12660 14.10435 0.024408 -0.042737 -0.026952 2.84730 5.11203 2.01096 -0.044368 0.006705 0.007733 2.84730 10.94357 2.01096 -0.044368 -0.006705 0.007733 1.63166 12.95006 11.96695 0.004954 -0.036509 -0.040805 1.63166 3.10554 11.96695 0.004954 0.036509 -0.040805 1.38815 8.02780 3.70716 -0.021004 0.000000 -0.042761 7.67934 8.02780 5.03849 -0.047510 0.000000 0.040891 2.82787 14.20816 4.07625 0.008082 -0.032793 -0.004406 2.82787 1.84744 4.07625 0.008082 0.032793 -0.004406 0.26054 0.00000 13.53813 0.003028 0.000000 -0.005826 6.81594 0.00000 2.07803 0.004276 0.000000 -0.024558 5.70835 8.02780 11.88487 0.008529 0.000000 0.020916 6.50753 0.00000 14.91600 -0.021925 0.000000 0.039938 0.77441 0.00000 1.04133 -0.082032 0.000000 0.018051 9.11688 8.02780 10.57452 -0.024273 0.000000 -0.007073 1.56974 6.22941 14.10048 -0.000996 -0.024502 0.003334 1.56974 9.82619 14.10048 -0.000996 0.024502 0.003334 5.69168 6.08397 1.54760 0.011809 -0.018284 -0.030901 5.69168 9.97163 1.54760 0.011809 0.018284 -0.030901 4.41736 14.27213 11.42368 -0.012745 0.021065 0.038375 4.41736 1.78347 11.42368 -0.012745 -0.021065 0.038375 ----------------------------------------------------------------------------------- total drift: -0.051481 0.000000 -0.249342 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.1282445008 eV energy without entropy= -1366.0846085801 energy(sigma->0) = -1366.10642654 d Force = 0.1471454E-01[-0.619E-03, 0.300E-01] d Energy = 0.1503098E-01-0.316E-03 d Force = 0.3067089E+02[ 0.307E+02, 0.307E+02] d Ewald = 0.3067093E+02-0.396E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1590402E-01 (-0.5524138E+00) number of electron 1119.9999964 magnetization augmentation part 69.9436987 magnetization free energy = -0.134396139272E+04 energy without entropy= -0.134391879328E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1857075E-01 (-0.2291960E-01) number of electron 1119.9999964 magnetization augmentation part 69.9038695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4441 0.4441 free energy = -0.134397996348E+04 energy without entropy= -0.134393154310E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.5647187E-02 (-0.1468224E-01) number of electron 1119.9999964 magnetization augmentation part 70.0429203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4110 0.6354 0.1867 free energy = -0.134398561066E+04 energy without entropy= -0.134396472666E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6765881E-02 (-0.5835765E-03) number of electron 1119.9999964 magnetization augmentation part 69.8808241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4056 0.8427 0.2203 0.1538 free energy = -0.134397884478E+04 energy without entropy= -0.134392861212E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4635078E-02 (-0.4123727E-02) number of electron 1119.9999964 magnetization augmentation part 69.9743261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6754 1.3566 0.9711 0.2459 0.1279 free energy = -0.134397420970E+04 energy without entropy= -0.134393727736E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1577110E-03 (-0.4629370E-03) number of electron 1119.9999964 magnetization augmentation part 69.9162698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8059 2.0522 0.9674 0.6186 0.2651 0.1265 free energy = -0.134397436742E+04 energy without entropy= -0.134392794626E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.8237197E-03 (-0.7654648E-03) number of electron 1119.9999964 magnetization augmentation part 69.9440688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8347 2.2327 0.8881 0.8881 0.6064 0.2662 0.1264 free energy = -0.134397354370E+04 energy without entropy= -0.134393125178E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.4110538E-05 (-0.5100468E-04) number of electron 1119.9999964 magnetization augmentation part 69.9440688 magnetization free energy = -0.134397354781E+04 energy without entropy= -0.134393046233E+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 -40.0929 2 -40.1528 3 -39.9364 4 -39.9364 5 -44.3200 6 -44.3200 7 -42.8243 8 -42.8243 9 -42.6944 10 -42.8828 11 -41.3802 12 -41.3802 13 -39.9546 14 -39.9546 15 -42.7071 16 -42.7071 17 -94.9962 18 -94.9962 19 -94.9883 20 -94.9883 21 -99.4932 22 -99.4932 23 -99.1069 24 -99.1069 25 -96.5469 26 -96.5469 27 -98.3700 28 -98.3700 29 -96.3555 30 -96.3555 31 -98.0964 32 -98.0964 33 -74.7830 34 -74.7830 35 -74.7730 36 -74.7730 37 -74.7676 38 -74.7676 39 -74.9197 40 -74.9197 41 -74.9180 42 -74.9180 43 -74.7419 44 -74.7419 45 -74.1951 46 -74.1951 47 -74.1997 48 -74.1997 49 -76.5178 50 -75.9177 51 -75.9177 52 -76.1255 53 -76.1255 54 -78.6305 55 -78.6305 56 -78.9442 57 -78.9442 58 -78.9373 59 -78.9373 60 -79.1083 61 -79.1083 62 -78.7523 63 -78.7523 64 -78.7635 65 -78.7635 66 -79.3005 67 -79.3005 68 -78.5637 69 -78.5637 70 -79.1719 71 -80.1950 72 -80.1950 73 -79.0247 74 -79.0247 75 -79.3499 76 -79.3499 77 -79.9741 78 -79.9741 79 -79.2983 80 -75.8593 81 -75.8593 82 -77.7054 83 -77.7054 84 -75.9972 85 -75.9972 86 -77.9174 87 -77.9174 88 -75.9991 89 -75.9991 90 -77.9308 91 -77.9308 92 -76.1855 93 -76.1855 94 -78.1081 95 -78.1081 96 -75.9963 97 -75.9963 98 -77.8899 99 -77.8899 100 -76.0057 101 -76.0057 102 -77.8096 103 -77.8096 104 -76.3040 105 -76.3040 106 -77.7722 107 -77.7722 108 -75.8359 109 -75.8359 110 -77.3313 111 -77.3313 112 -76.5771 113 -78.5369 114 -78.7374 115 -78.1589 116 -76.1222 117 -76.5997 118 -77.4504 119 -77.4504 120 -80.0899 121 -80.0899 122 -77.5399 123 -77.5399 124 -76.2287 125 -76.2287 126 -78.1585 127 -78.1585 128 -76.6181 129 -76.6181 130 -78.8754 131 -78.8754 132 -77.1447 133 -77.1447 134 -80.6651 135 -80.6651 136 -77.7374 137 -77.7374 138 -79.5618 139 -77.8314 140 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-0.011 0.003 0.000 0.001 -0.000 0.000 0.000 -0.007 0.019 0.033 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3409512 Edisp (eV): -22.18576 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 369790.85068367851.68022************ 0.00000 0.00000 350.34601 Hartree388972.38880388453.23721************ -0.00000 -0.00000 185.77626 E(xc) -5015.38157 -5023.37856 -5014.91900 -0.00000 -0.00000 2.16069 Local ************************743817.64700 -0.00000 0.00000 -513.53390 n-local -1364.15751 -1383.99024 -1364.48467 0.00000 0.00000 -6.19032 augment 308.97595 339.80811 311.28832 0.00000 0.00000 -0.29236 Kinetic 20341.27903 20786.33271 20354.10588 -0.00000 0.00000 -14.61454 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -23.73734 -27.64873 -22.93325 0.00000 -0.00000 0.96641 ------------------------------------------------------------------------------------- Total 2.83071 -3.09012 1.95118 0.00000 0.00000 4.61825 in kB 0.85272 -0.93086 0.58777 0.00000 0.00000 1.39120 external pressure = 0.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.20916 -0.083598 0.158499 -0.172745 0.81610 13.19199 2.20916 -0.083598 -0.158499 -0.172745 9.27799 10.79430 12.11992 -0.085669 0.109935 -0.091692 9.27799 5.26130 12.11992 -0.085669 -0.109935 -0.091692 0.77406 5.85316 17.12557 0.201644 -0.032743 0.012704 0.77406 10.20244 17.12557 0.201644 0.032743 0.012704 5.22211 13.86962 8.60336 0.090797 0.060270 -0.043112 5.22211 2.18598 8.60336 0.090797 -0.060270 -0.043112 5.62430 2.18257 17.24883 -0.049854 0.015453 0.059607 5.62430 13.87303 17.24883 -0.049854 -0.015453 0.059607 0.35465 10.24191 8.47289 0.047637 -0.040223 0.034036 0.35465 5.81369 8.47289 0.047637 0.040223 0.034036 9.23775 2.99763 13.94800 0.042720 -0.054402 -0.011693 9.23775 13.05797 13.94800 0.042720 0.054402 -0.011693 7.53923 2.99997 1.91551 0.040243 0.048403 0.082568 7.53923 13.05563 1.91551 0.040243 -0.048403 0.082568 6.39845 11.03143 11.82990 -0.009425 0.020979 0.033248 6.39845 5.02417 11.82990 -0.009425 -0.020979 0.033248 5.50957 0.00000 4.79306 0.001123 0.000000 -0.054490 1.67690 0.00000 10.97711 -0.027793 0.000000 -0.061361 4.30408 8.02780 14.61992 0.038417 0.000000 0.009037 4.28740 0.00000 19.68382 -0.020439 0.000000 0.045743 5.15171 0.00000 18.38421 -0.033541 0.000000 -0.015681 3.43063 5.72316 19.29642 -0.013774 -0.034159 0.019036 3.43063 10.33244 19.29642 -0.013774 0.034159 0.019036 4.92847 6.23376 18.92765 -0.062743 -0.052598 0.085202 4.92847 9.82184 18.92765 -0.062743 0.052598 0.085202 8.04188 2.34991 19.02826 -0.068233 0.070187 0.176024 8.04188 13.70569 19.02826 -0.068233 -0.070187 0.176024 9.55356 1.76407 18.87250 -0.096110 0.094937 0.016463 9.55356 14.29153 18.87250 -0.096110 -0.094937 0.016463 1.62103 8.02780 6.05926 -0.046850 0.000000 -0.051786 0.85840 8.02780 7.42994 -0.039351 0.000000 0.019882 6.87938 10.49229 2.95037 -0.136355 -0.055446 -0.155855 6.87938 5.56331 2.95037 -0.136355 0.055446 -0.155855 7.73261 9.95867 4.21255 -0.009670 -0.028422 -0.066923 7.73261 6.09693 4.21255 -0.009670 0.028422 -0.066923 2.50666 13.77476 6.41610 0.014120 -0.010791 -0.070520 2.50666 2.28084 6.41610 0.014120 0.010791 -0.070520 1.15139 14.33009 6.99576 -0.067983 0.065375 -0.057101 1.15139 1.72551 6.99576 -0.067983 -0.065375 -0.057101 7.63287 10.21423 6.83816 0.044335 -0.012250 0.002455 7.63287 5.84137 6.83816 0.044335 0.012250 0.002455 6.12987 9.70660 6.91477 0.001139 -0.026957 -0.030098 6.12987 6.34900 6.91477 0.001139 0.026957 -0.030098 0.84850 10.01859 3.96239 -0.065613 0.026370 0.010053 0.84850 6.03701 3.96239 -0.065613 -0.026370 0.010053 1.29663 11.20637 4.86861 0.015107 -0.017878 0.062041 1.29663 4.84923 4.86861 0.015107 0.017878 0.062041 2.54014 8.02780 2.01818 -0.064205 0.000000 -0.032529 3.83395 8.02780 1.11377 0.061704 0.000000 -0.106797 0.42549 0.00000 15.90221 -0.043031 0.000000 -0.072749 5.53638 8.02780 9.84093 -0.056166 0.000000 -0.029631 9.25007 0.00000 17.26374 -0.107174 0.000000 0.020993 6.39976 8.02780 8.54581 0.068045 0.000000 -0.031754 6.22686 0.00000 6.28412 0.028606 0.000000 0.012859 1.03484 0.00000 9.64382 0.041480 0.000000 0.064108 5.01450 8.02780 16.15314 -0.052556 0.000000 -0.082100 9.27443 8.02780 19.53360 -0.015237 0.000000 0.051726 5.71724 0.00000 7.75539 -0.040026 0.000000 0.026245 1.56420 0.00000 8.17599 0.062494 0.000000 -0.050224 4.49683 8.02780 17.63373 -0.031643 0.000000 -0.003636 0.39266 8.02780 18.14729 0.004077 0.000000 0.061379 5.65530 2.44227 12.87926 -0.007609 0.024501 -0.020068 5.65530 13.61333 12.87926 -0.007609 -0.024501 -0.020068 1.51440 2.56064 2.87786 0.082579 -0.036441 -0.034585 1.51440 13.49496 2.87786 0.082579 0.036441 -0.034585 0.34811 10.49003 12.81446 0.045701 -0.102517 0.054919 0.34811 5.56557 12.81446 0.045701 0.102517 0.054919 6.47629 1.92457 14.13268 0.000488 -0.011283 0.001474 6.47629 14.13103 14.13268 0.000488 0.011283 0.001474 0.65812 2.04227 1.65877 -0.006939 0.016225 0.035172 0.65812 14.01333 1.65877 -0.006939 -0.016225 0.035172 9.06369 9.98555 11.59984 -0.006493 -0.054995 -0.015811 9.06369 6.07005 11.59984 -0.006493 0.054995 -0.015811 1.29391 5.76084 16.29900 -0.030692 0.031665 0.008764 1.29391 10.29476 16.29900 -0.030692 -0.031665 0.008764 4.71766 13.88496 9.46928 -0.044175 -0.000330 0.054823 4.71766 2.17064 9.46928 -0.044175 0.000330 0.054823 9.52946 6.28206 16.86018 -0.076144 0.046504 -0.029143 9.52946 9.77354 16.86018 -0.076144 -0.046504 -0.029143 6.07958 14.29988 8.86100 -0.053473 -0.031486 -0.021317 6.07958 1.75572 8.86100 -0.053473 0.031486 -0.021317 6.42087 2.20931 16.69436 0.095460 -0.023809 -0.058208 6.42087 13.84629 16.69436 0.095460 0.023809 -0.058208 9.19245 10.20006 9.08240 -0.007443 0.006919 0.001650 9.19245 5.85554 9.08240 -0.007443 -0.006919 0.001650 4.91581 1.69900 16.77168 0.011989 -0.019253 -0.026977 4.91581 14.35660 16.77168 0.011989 0.019253 -0.026977 1.07249 9.72508 8.92367 -0.058058 0.080539 -0.066521 1.07249 6.33052 8.92367 -0.058058 -0.080539 -0.066521 9.30701 2.01722 13.84909 -0.029398 0.028318 0.004918 9.30701 14.03838 13.84909 -0.029398 -0.028318 0.004918 7.47275 2.00086 1.89260 -0.067240 0.079325 -0.117578 7.47275 14.05474 1.89260 -0.067240 -0.079325 -0.117578 6.28555 10.05353 11.92832 -0.020035 0.007357 -0.013661 6.28555 6.00207 11.92832 -0.020035 -0.007357 -0.013661 0.06444 3.17145 14.83956 -0.040951 0.016706 -0.032861 0.06444 12.88415 14.83956 -0.040951 -0.016706 -0.032861 7.25676 3.34216 1.04668 -0.025066 -0.007033 0.050288 7.25676 12.71344 1.04668 -0.025066 0.007033 0.050288 6.01520 11.23889 10.95324 -0.007587 -0.016153 -0.009496 6.01520 4.81671 10.95324 -0.007587 0.016153 -0.009496 5.90152 0.00000 3.87893 -0.038167 0.000000 0.029735 1.23350 0.00000 11.87487 -0.003197 0.000000 0.081624 4.66838 8.02780 13.70680 0.022075 0.000000 -0.062271 4.53314 0.00000 4.71932 0.042183 0.000000 -0.037816 2.65089 0.00000 11.08121 0.090528 0.000000 0.029554 3.32568 8.02780 14.57633 -0.042509 0.000000 -0.026213 8.14316 8.02780 1.90928 -0.034240 0.000000 -0.062233 4.67922 8.02780 4.15502 -0.015305 0.000000 -0.040472 5.62987 12.94938 4.29713 -0.010151 0.054274 -0.061534 5.62987 3.10622 4.29713 -0.010151 -0.054274 -0.061534 0.03281 0.00000 4.15543 0.046964 0.000000 0.022418 7.12940 0.00000 11.87411 -0.013364 0.000000 -0.057906 8.42837 8.02780 14.11900 0.028688 0.000000 -0.000158 3.47514 0.00000 14.12907 -0.000913 0.000000 -0.027062 3.67043 0.00000 1.71472 0.018107 0.000000 -0.089632 2.48478 8.02780 11.76398 -0.035561 0.000000 -0.030760 4.40607 4.93086 14.10568 0.022789 0.040100 -0.022893 4.40607 11.12474 14.10568 0.022789 -0.040100 -0.022893 2.84609 5.11591 2.01438 -0.042810 0.006041 0.003938 2.84609 10.93969 2.01438 -0.042810 -0.006041 0.003938 1.63283 12.94810 11.96851 0.000852 -0.038188 -0.035608 1.63283 3.10750 11.96851 0.000852 0.038188 -0.035608 1.38597 8.02780 3.70256 -0.024417 0.000000 -0.036640 7.67662 8.02780 5.03959 -0.043582 0.000000 0.034732 2.82838 14.20434 4.07144 0.011087 -0.023028 -0.004971 2.82838 1.85126 4.07144 0.011087 0.023028 -0.004971 0.25956 0.00000 13.53701 0.002686 0.000000 -0.009153 6.81419 0.00000 2.07362 0.006102 0.000000 -0.021769 5.70795 8.02780 11.88343 0.011462 0.000000 0.014227 6.50707 0.00000 14.91762 -0.020538 0.000000 0.030488 0.77152 0.00000 1.04611 -0.078272 0.000000 0.017402 9.11628 8.02780 10.57198 -0.025738 0.000000 -0.009003 1.56966 6.22769 14.10088 0.000752 -0.019084 -0.004831 1.56966 9.82791 14.10088 0.000752 0.019084 -0.004831 5.69294 6.08084 1.54358 0.008560 -0.018307 -0.030053 5.69294 9.97476 1.54358 0.008560 0.018307 -0.030053 4.41671 14.27305 11.42555 -0.011942 0.018477 0.024302 4.41671 1.78255 11.42555 -0.011942 -0.018477 0.024302 ----------------------------------------------------------------------------------- total drift: -0.133162 0.000000 -0.181851 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.1593052363 eV energy without entropy= -1366.1162197639 energy(sigma->0) = -1366.13776250 d Force = 0.3097115E-01[ 0.250E-01, 0.369E-01] d Energy = 0.3106074E-01-0.896E-04 d Force = 0.3278632E+02[ 0.328E+02, 0.327E+02] d Ewald = 0.3278632E+02-0.306E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031061 1 .order -0.030971 -0.036942 -0.025000 (g-gl).g = 0.191E+00 g.g = 0.161E+00 gl.gl = 0.180E+00 g(Force) = 0.161E+00 g(Stress)= 0.000E+00 ortho =-0.217E-02 gamma = 1.06105 trial = 0.23346 opt step = 0.72218 (harmonic = 0.72218) maximal distance =0.01915590 next E = -1366.185383 (d E = -0.05714) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3397224E-01 (-0.2420877E+01) number of electron 1119.9999929 magnetization augmentation part 69.9672523 magnetization free energy = -0.134393957145E+04 energy without entropy= -0.134390108119E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.9453787E-01 (-0.1076737E+00) number of electron 1119.9999929 magnetization augmentation part 69.7775729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3577 0.3577 free energy = -0.134403410932E+04 energy without entropy= -0.134398223132E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.4058727E-03 (-0.1001309E+00) number of electron 1119.9999929 magnetization augmentation part 70.0889723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4707 0.7420 0.1994 free energy = -0.134403451519E+04 energy without entropy= -0.134402891828E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1674022E-01 (-0.2218720E-02) number of electron 1119.9999929 magnetization augmentation part 69.8461491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4025 0.8337 0.1869 0.1869 free energy = -0.134401777497E+04 energy without entropy= -0.134396426101E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1694036E-01 (-0.1045237E-01) number of electron 1119.9999929 magnetization augmentation part 70.0315481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7149 1.4897 0.9874 0.2529 0.1296 free energy = -0.134400083461E+04 energy without entropy= -0.134397846108E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.7229855E-02 (-0.1420349E-01) number of electron 1119.9999929 magnetization augmentation part 69.8138670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7837 1.9942 0.9565 0.5514 0.2886 0.1279 free energy = -0.134400806446E+04 energy without entropy= -0.134395469526E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1284279E-01 (-0.1567753E-01) number of electron 1119.9999929 magnetization augmentation part 69.9927683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8115 2.2227 0.8506 0.8506 0.5238 0.2937 0.1277 free energy = -0.134399522167E+04 energy without entropy= -0.134396320709E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1976415E-02 (-0.3909837E-03) number of electron 1119.9999929 magnetization augmentation part 69.9363184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8552 2.1932 1.1129 1.1129 0.6833 0.4605 0.2960 0.1277 free energy = -0.134399324526E+04 energy without entropy= -0.134395015065E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.7612667E-04 (-0.5235033E-04) number of electron 1119.9999929 magnetization augmentation part 69.9363184 magnetization free energy = -0.134399332138E+04 energy without entropy= -0.134394954774E+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 -40.1349 3 -39.9228 4 -39.9228 5 -44.3013 6 -44.3013 7 -42.8428 8 -42.8428 9 -42.7173 10 -42.8842 11 -41.3709 12 -41.3709 13 -39.9435 14 -39.9435 15 -42.7339 16 -42.7339 17 -95.0096 18 -95.0096 19 -94.9691 20 -94.9691 21 -99.5195 22 -99.5195 23 -99.1173 24 -99.1173 25 -96.5522 26 -96.5522 27 -98.3858 28 -98.3858 29 -96.3443 30 -96.3443 31 -98.1142 32 -98.1142 33 -74.7797 34 -74.7797 35 -74.8231 36 -74.8231 37 -74.8009 38 -74.8009 39 -74.9413 40 -74.9413 41 -74.9004 42 -74.9004 43 -74.7168 44 -74.7168 45 -74.1346 46 -74.1346 47 -74.1682 48 -74.1682 49 -76.5016 50 -75.9093 51 -75.9093 52 -76.1135 53 -76.1135 54 -78.6474 55 -78.6474 56 -78.9653 57 -78.9653 58 -78.9710 59 -78.9710 60 -79.1338 61 -79.1338 62 -78.7578 63 -78.7578 64 -78.7787 65 -78.7787 66 -79.3141 67 -79.3141 68 -78.5721 69 -78.5721 70 -79.1862 71 -80.2077 72 -80.2077 73 -79.0537 74 -79.0537 75 -79.3755 76 -79.3755 77 -79.9566 78 -79.9566 79 -79.3134 80 -75.8502 81 -75.8502 82 -77.7313 83 -77.7313 84 -76.0077 85 -76.0077 86 -77.9533 87 -77.9533 88 -75.9918 89 -75.9918 90 -77.9451 91 -77.9451 92 -76.2007 93 -76.2007 94 -78.1285 95 -78.1285 96 -75.9874 97 -75.9874 98 -77.9079 99 -77.9079 100 -75.9917 101 -75.9917 102 -77.8340 103 -77.8340 104 -76.3034 105 -76.3034 106 -77.7730 107 -77.7730 108 -75.8182 109 -75.8182 110 -77.3405 111 -77.3405 112 -76.5669 113 -78.5391 114 -78.7704 115 -78.1702 116 -76.1385 117 -76.6074 118 -77.4401 119 -77.4401 120 -80.1030 121 -80.1030 122 -77.5518 123 -77.5518 124 -76.2385 125 -76.2385 126 -78.1782 127 -78.1782 128 -76.6218 129 -76.6218 130 -78.8856 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208 -40.2657 209 -42.1767 210 -42.1767 211 -40.7406 212 -40.7406 213 -43.6677 214 -43.6677 215 -41.2133 216 -41.2133 217 -39.9773 218 -39.9773 219 -44.4490 220 -44.4490 221 -41.3968 222 -41.3968 223 -43.0867 224 -41.0666 225 -41.0427 226 -43.3716 227 -41.5047 228 -40.9237 229 -40.9180 230 -39.8332 231 -39.8275 232 -39.8275 233 -40.0127 234 -38.1329 235 -37.4849 236 -37.1706 237 -40.6054 238 -37.8073 239 -37.0229 240 -37.0229 241 -40.5570 242 -40.5570 243 -37.6291 244 -37.6291 245 -98.6367 246 -98.0205 247 -98.0923 248 -98.0923 249 -96.1471 250 -98.4394 251 -96.4505 252 -95.3777 253 -97.5506 254 -96.1213 255 -95.3785 256 -95.3785 257 -97.9182 258 -97.9182 259 -95.9364 260 -95.9364 E-fermi : -0.7433 XC(G=0): -5.2739 alpha+bet : -4.4302 Fermi energy: -0.7433188269 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6240 2.00000 2 -33.3224 2.00000 3 -33.2724 2.00000 4 -33.2722 2.00000 5 -32.7322 2.00000 6 -32.5668 2.00000 7 -32.5665 2.00000 8 -32.5636 2.00000 9 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13.54733 -0.019778 0.064853 -0.033648 0.81544 2.87320 2.20416 -0.162137 0.187777 -0.227066 0.81544 13.18240 2.20416 -0.162137 -0.187777 -0.227066 9.27705 10.79297 12.11907 -0.163720 0.155149 -0.147805 9.27705 5.26263 12.11907 -0.163720 -0.155149 -0.147805 0.77799 5.85425 17.12357 0.099970 -0.015153 0.212337 0.77799 10.20135 17.12357 0.099970 0.015153 0.212337 5.22082 13.87096 8.60203 0.113706 0.058235 0.002663 5.22082 2.18464 8.60203 0.113706 -0.058235 0.002663 5.62176 2.18077 17.24747 0.137668 0.092115 0.110856 5.62176 13.87483 17.24747 0.137668 -0.092115 0.110856 0.35404 10.24516 8.47192 -0.005973 -0.084441 0.128337 0.35404 5.81044 8.47192 -0.005973 0.084441 0.128337 9.23592 2.99845 13.94907 0.113886 -0.116560 0.093692 9.23592 13.05715 13.94907 0.113886 0.116560 0.093692 7.54087 3.00298 1.91679 0.024129 -0.016635 0.069854 7.54087 13.05262 1.91679 0.024129 0.016635 0.069854 6.39664 11.03216 11.83364 -0.019130 0.062961 -0.016923 6.39664 5.02344 11.83364 -0.019130 -0.062961 -0.016923 5.50989 0.00000 4.78990 -0.023319 0.000000 0.066830 1.67850 0.00000 10.97469 -0.006261 0.000000 -0.126101 4.30370 8.02780 14.61003 0.104140 0.000000 0.234826 4.28189 0.00000 19.68564 -0.010380 0.000000 0.064405 5.14640 0.00000 18.38390 -0.107021 0.000000 0.021515 3.42206 5.71889 19.29456 -0.078880 -0.053022 0.107084 3.42206 10.33671 19.29456 -0.078880 0.053022 0.107084 4.92713 6.22458 18.94025 -0.114743 -0.043719 0.070609 4.92713 9.83102 18.94025 -0.114743 0.043719 0.070609 8.04439 2.35987 19.03723 0.066049 0.038231 0.052702 8.04439 13.69573 19.03723 0.066049 -0.038231 0.052702 9.55466 1.77079 18.87439 -0.025347 0.051395 0.056985 9.55466 14.28481 18.87439 -0.025347 -0.051395 0.056985 1.61616 8.02780 6.06135 -0.037937 0.000000 -0.036442 0.85973 8.02780 7.43423 -0.102119 0.000000 0.045873 6.88680 10.49520 2.94257 -0.204552 -0.080333 -0.189162 6.88680 5.56040 2.94257 -0.204552 0.080333 -0.189162 7.73781 9.95551 4.20418 -0.028440 -0.031820 -0.057762 7.73781 6.10009 4.20418 -0.028440 0.031820 -0.057762 2.50640 13.77000 6.41649 0.132724 -0.022653 -0.252653 2.50640 2.28560 6.41649 0.132724 0.022653 -0.252653 1.15656 14.33050 6.99535 -0.109104 0.093968 -0.074035 1.15656 1.72510 6.99535 -0.109104 -0.093968 -0.074035 7.63437 10.21402 6.84333 0.029469 -0.012595 0.010300 7.63437 5.84158 6.84333 0.029469 0.012595 0.010300 6.13220 9.70453 6.91248 -0.040967 -0.060560 -0.053826 6.13220 6.35107 6.91248 -0.040967 0.060560 -0.053826 0.83776 10.02046 3.96127 -0.064823 0.116512 0.007651 0.83776 6.03514 3.96127 -0.064823 -0.116512 0.007651 1.30557 11.20397 4.86849 -0.063617 -0.037807 -0.054268 1.30557 4.85163 4.86849 -0.063617 0.037807 -0.054268 2.54223 8.02780 2.01167 -0.081036 0.000000 0.024562 3.83372 8.02780 1.10370 0.080194 0.000000 -0.098813 0.41987 0.00000 15.90052 -0.036150 0.000000 -0.064518 5.53095 8.02780 9.84225 -0.037603 0.000000 -0.078931 9.24869 0.00000 17.26322 -0.164217 0.000000 0.047425 6.40376 8.02780 8.54910 -0.054601 0.000000 0.014109 6.22894 0.00000 6.28781 0.014140 0.000000 -0.070378 1.03753 0.00000 9.64487 0.064827 0.000000 0.134740 5.01377 8.02780 16.15460 -0.089480 0.000000 -0.185053 9.26800 8.02780 19.54250 -0.026710 0.000000 0.076937 5.71944 0.00000 7.75687 -0.032541 0.000000 0.022534 1.56741 0.00000 8.17779 -0.019332 0.000000 -0.007762 4.49876 8.02780 17.63464 -0.136395 0.000000 0.051735 0.39212 8.02780 18.16026 -0.098127 0.000000 0.086353 5.65545 2.44216 12.87459 0.023448 0.040900 0.019603 5.65545 13.61344 12.87459 0.023448 -0.040900 0.019603 1.51573 2.56994 2.86583 0.148230 -0.066339 0.032463 1.51573 13.48566 2.86583 0.148230 0.066339 0.032463 0.34675 10.48842 12.80926 0.107466 -0.133108 0.124849 0.34675 5.56718 12.80926 0.107466 0.133108 0.124849 6.47543 1.92241 14.12999 -0.007662 0.026819 -0.021220 6.47543 14.13319 14.12999 -0.007662 -0.026819 -0.021220 0.64979 2.05208 1.65766 0.001779 -0.009657 0.013789 0.64979 14.00352 1.65766 0.001779 0.009657 0.013789 9.05901 9.98666 11.59787 -0.004600 -0.072478 -0.020177 9.05901 6.06894 11.59787 -0.004600 0.072478 -0.020177 1.29389 5.75902 16.30005 0.074704 0.019094 -0.160615 1.29389 10.29658 16.30005 0.074704 -0.019094 -0.160615 4.71603 13.88817 9.46874 -0.018650 0.001392 0.029362 4.71603 2.16743 9.46874 -0.018650 -0.001392 0.029362 9.53299 6.28229 16.86074 -0.090495 0.061420 -0.039378 9.53299 9.77331 16.86074 -0.090495 -0.061420 -0.039378 6.08141 14.29843 8.85867 -0.099121 -0.043887 -0.021018 6.08141 1.75717 8.85867 -0.099121 0.043887 -0.021018 6.42253 2.20970 16.69690 0.037508 -0.035345 -0.025771 6.42253 13.84590 16.69690 0.037508 0.035345 -0.025771 9.19048 10.19870 9.08374 0.092253 0.016767 -0.073132 9.19048 5.85690 9.08374 0.092253 -0.016767 -0.073132 4.91805 1.69834 16.76934 -0.092218 -0.091192 -0.101604 4.91805 14.35726 16.76934 -0.092218 0.091192 -0.101604 1.07317 9.72639 8.92135 -0.094383 0.105771 -0.087733 1.07317 6.32921 8.92135 -0.094383 -0.105771 -0.087733 9.30466 2.01648 13.84994 -0.035607 0.091031 0.004722 9.30466 14.03912 13.84994 -0.035607 -0.091031 0.004722 7.46634 2.00348 1.88213 -0.050980 0.120934 -0.091827 7.46634 14.05212 1.88213 -0.050980 -0.120934 -0.091827 6.28441 10.05485 11.92935 -0.024476 -0.031556 -0.006674 6.28441 6.00075 11.92935 -0.024476 0.031556 -0.006674 0.06813 3.17034 14.84266 -0.084411 0.001115 -0.129248 0.06813 12.88526 14.84266 -0.084411 -0.001115 -0.129248 7.25893 3.35417 1.05165 -0.033723 0.016211 0.035033 7.25893 12.70143 1.05165 -0.033723 -0.016211 0.035033 6.01704 11.24035 10.95487 0.002824 -0.022002 0.027037 6.01704 4.81525 10.95487 0.002824 0.022002 0.027037 5.90087 0.00000 3.87837 -0.003526 0.000000 -0.068026 1.23119 0.00000 11.86773 -0.018604 0.000000 0.167661 4.66607 8.02780 13.70088 0.078492 0.000000 -0.237370 4.53379 0.00000 4.71662 0.026456 0.000000 -0.045838 2.65211 0.00000 11.07944 0.096354 0.000000 0.049122 3.32763 8.02780 14.57144 -0.153997 0.000000 -0.043754 8.12768 8.02780 1.90736 -0.011455 0.000000 -0.060450 4.67646 8.02780 4.15026 -0.016795 0.000000 -0.037071 5.63144 12.95589 4.29996 -0.021523 0.041796 -0.061780 5.63144 3.09971 4.29996 -0.021523 -0.041796 -0.061780 0.03708 0.00000 4.16011 0.051615 0.000000 0.012954 7.12633 0.00000 11.86999 -0.010250 0.000000 -0.040525 8.42962 8.02780 14.12436 0.033964 0.000000 -0.003487 3.47481 0.00000 14.12605 -0.008569 0.000000 -0.011295 3.67663 0.00000 1.70093 -0.002655 0.000000 -0.076762 2.48325 8.02780 11.75751 -0.036959 0.000000 -0.004732 4.40878 4.93477 14.10845 0.010796 0.027648 -0.015951 4.40878 11.12083 14.10845 0.010796 -0.027648 -0.015951 2.84354 5.12404 2.02154 -0.045646 -0.008606 -0.017325 2.84354 10.93156 2.02154 -0.045646 0.008606 -0.017325 1.63529 12.94400 11.97179 -0.009674 -0.034759 -0.028315 1.63529 3.11160 11.97179 -0.009674 0.034759 -0.028315 1.38141 8.02780 3.69294 -0.032361 0.000000 -0.024057 7.67092 8.02780 5.04188 -0.036759 0.000000 0.024175 2.82943 14.19633 4.06136 0.018130 -0.003794 -0.003731 2.82943 1.85927 4.06136 0.018130 0.003794 -0.003731 0.25751 0.00000 13.53468 -0.000044 0.000000 -0.015852 6.81053 0.00000 2.06439 0.008755 0.000000 -0.015995 5.70712 8.02780 11.88042 0.016273 0.000000 0.000823 6.50611 0.00000 14.92101 -0.018954 0.000000 0.013800 0.76545 0.00000 1.05611 -0.071339 0.000000 0.015719 9.11501 8.02780 10.56667 -0.030512 0.000000 -0.017186 1.56949 6.22410 14.10172 0.003051 -0.009153 -0.019575 1.56949 9.83150 14.10172 0.003051 0.009153 -0.019575 5.69556 6.07429 1.53517 0.000554 -0.018880 -0.029787 5.69556 9.98131 1.53517 0.000554 0.018880 -0.029787 4.41533 14.27497 11.42947 -0.011083 0.014201 -0.003015 4.41533 1.78063 11.42947 -0.011083 -0.014201 -0.003015 ----------------------------------------------------------------------------------- total drift: -0.094296 0.000000 -0.202635 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.1850837649 eV energy without entropy= -1366.1413101202 energy(sigma->0) = -1366.16319694 d Force = 0.2547617E-01[-0.138E-02, 0.523E-01] d Energy = 0.2577853E-01-0.302E-03 d Force = 0.6887711E+02[ 0.690E+02, 0.687E+02] d Ewald = 0.6887714E+02-0.233E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2133051E-01 (-0.6423858E+00) number of electron 1119.9999905 magnetization augmentation part 69.9497061 magnetization free energy = -0.134401457576E+04 energy without entropy= -0.134397429004E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2104568E-01 (-0.2181871E-01) number of electron 1119.9999905 magnetization augmentation part 69.8618033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4875 0.4875 free energy = -0.134403562145E+04 energy without entropy= -0.134398418146E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.1362314E-01 (-0.1677513E-01) number of electron 1119.9999905 magnetization augmentation part 70.0590912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4750 0.7542 0.1959 free energy = -0.134404924459E+04 energy without entropy= -0.134403694198E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.9354273E-02 (-0.9652684E-03) number of electron 1119.9999905 magnetization augmentation part 69.8650558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4211 0.8875 0.2431 0.1326 free energy = -0.134403989032E+04 energy without entropy= -0.134398877212E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.9882545E-02 (-0.4119484E-02) number of electron 1119.9999905 magnetization augmentation part 69.9748554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6656 1.2462 0.9990 0.2966 0.1206 free energy = -0.134403000777E+04 energy without entropy= -0.134399509897E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.8961336E-03 (-0.1290801E-02) number of electron 1119.9999905 magnetization augmentation part 69.8869725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8130 2.0244 1.0114 0.5646 0.3455 0.1193 free energy = -0.134403090391E+04 energy without entropy= -0.134398191299E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1821477E-02 (-0.1001416E-02) number of electron 1119.9999905 magnetization augmentation part 69.9559202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8188 2.1805 0.8640 0.8640 0.5312 0.3537 0.1192 free energy = -0.134402908243E+04 energy without entropy= -0.134399024096E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1856115E-03 (-0.7780726E-04) number of electron 1119.9999905 magnetization augmentation part 69.9367767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8339 2.2650 0.9617 0.9617 0.1192 0.7220 0.3629 0.4449 free energy = -0.134402889682E+04 energy without entropy= -0.134398667212E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2292142E-04 (-0.7397433E-05) number of electron 1119.9999905 magnetization augmentation part 69.9367767 magnetization free energy = -0.134402891974E+04 energy without entropy= -0.134398625322E+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 -40.1125 2 -40.1262 3 -39.9152 4 -39.9152 5 -44.2869 6 -44.2869 7 -42.8485 8 -42.8485 9 -42.7222 10 -42.8850 11 -41.3653 12 -41.3653 13 -39.9246 14 -39.9246 15 -42.7408 16 -42.7408 17 -94.9970 18 -94.9970 19 -94.9684 20 -94.9684 21 -99.5172 22 -99.5172 23 -99.1234 24 -99.1234 25 -96.5472 26 -96.5472 27 -98.3879 28 -98.3879 29 -96.3333 30 -96.3333 31 -98.1200 32 -98.1200 33 -74.7735 34 -74.7735 35 -74.8120 36 -74.8120 37 -74.7694 38 -74.7694 39 -74.9426 40 -74.9426 41 -74.9014 42 -74.9014 43 -74.7311 44 -74.7311 45 -74.1287 46 -74.1287 47 -74.1701 48 -74.1701 49 -76.4951 50 -75.9096 51 -75.9096 52 -76.1011 53 -76.1011 54 -78.6501 55 -78.6501 56 -78.9664 57 -78.9664 58 -78.9693 59 -78.9693 60 -79.1398 61 -79.1398 62 -78.7679 63 -78.7679 64 -78.7778 65 -78.7778 66 -79.3115 67 -79.3115 68 -78.5837 69 -78.5837 70 -79.1917 71 -80.2018 72 -80.2018 73 -79.0576 74 -79.0576 75 -79.3832 76 -79.3832 77 -79.9499 78 -79.9499 79 -79.3206 80 -75.8351 81 -75.8351 82 -77.7463 83 -77.7463 84 -76.0012 85 -76.0012 86 -77.9617 87 -77.9617 88 -75.9884 89 -75.9884 90 -77.9447 91 -77.9447 92 -76.2001 93 -76.2001 94 -78.1301 95 -78.1301 96 -75.9827 97 -75.9827 98 -77.9142 99 -77.9142 100 -75.9818 101 -75.9818 102 -77.8436 103 -77.8436 104 -76.3009 105 -76.3009 106 -77.7716 107 -77.7716 108 -75.8077 109 -75.8077 110 -77.3333 111 -77.3333 112 -76.5607 113 -78.5416 114 -78.7782 115 -78.1618 116 -76.1381 117 -76.6048 118 -77.4370 119 -77.4370 120 -80.0993 121 -80.0993 122 -77.5449 123 -77.5449 124 -76.2312 125 -76.2312 126 -78.1841 127 -78.1841 128 -76.6172 129 -76.6172 130 -78.8921 131 -78.8921 132 -77.1180 133 -77.1180 134 -80.6730 135 -80.6730 136 -77.7518 137 -77.7518 138 -79.5933 139 -77.8489 140 -77.1886 141 -40.3109 142 -40.4128 143 -39.8117 144 -39.8117 145 -38.8734 146 -38.8734 147 -39.8270 148 -39.8270 149 -39.1835 150 -39.1835 151 -43.0138 152 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---------------------------------------- Number of pair interactions contributing to vdW energy: 3409484 Edisp (eV): -22.19258 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 369691.42203367746.13498************ -0.00000 -0.00000 363.55379 Hartree388857.92719388328.02269************ 0.00000 -0.00000 192.09728 E(xc) -5015.38237 -5023.39466 -5015.05322 -0.00000 0.00000 2.20148 Local ************************743581.64008 0.00000 0.00000 -531.26442 n-local -1363.33848 -1382.95287 -1364.63636 0.00000 -0.00000 -5.98281 augment 308.80393 339.52433 311.58316 0.00000 0.00000 -0.40231 Kinetic 20338.49837 20782.21800 20360.22037 -0.00000 0.00000 -16.51759 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -23.64474 -27.62949 -22.89626 -0.00000 -0.00000 0.97536 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-0.042109 -0.050731 -0.043590 7.63534 10.21382 6.84587 0.029035 -0.010406 0.010299 7.63534 5.84178 6.84587 0.029035 0.010406 0.010299 6.13293 9.70300 6.91092 -0.011901 -0.033528 -0.032602 6.13293 6.35260 6.91092 -0.011901 0.033528 -0.032602 0.83211 10.02237 3.96081 -0.063126 0.105300 0.007571 0.83211 6.03323 3.96081 -0.063126 -0.105300 0.007571 1.30924 11.20251 4.86795 -0.080496 -0.040951 -0.072823 1.30924 4.85309 4.86795 -0.080496 0.040951 -0.072823 2.54250 8.02780 2.00882 -0.069107 0.000000 0.010052 3.83433 8.02780 1.09806 0.073078 0.000000 -0.089159 0.41690 0.00000 15.89915 -0.022878 0.000000 -0.010590 5.52805 8.02780 9.84218 -0.021888 0.000000 -0.061737 9.24658 0.00000 17.26340 -0.102489 0.000000 0.025121 6.40517 8.02780 8.55079 -0.071756 0.000000 0.026686 6.23005 0.00000 6.28892 0.029403 0.000000 -0.044074 1.03938 0.00000 9.64656 0.050586 0.000000 0.091900 5.01264 8.02780 16.15365 -0.053049 0.000000 -0.093901 9.26472 8.02780 19.54739 -0.033421 0.000000 0.069783 5.72019 0.00000 7.75776 -0.011597 0.000000 0.014464 1.56876 0.00000 8.17857 -0.040845 0.000000 -0.003735 4.49846 8.02780 17.63553 -0.096999 0.000000 0.031712 0.39099 8.02780 18.16715 -0.099594 0.000000 0.076813 5.65573 2.44247 12.87256 0.018537 0.037618 0.019812 5.65573 13.61313 12.87256 0.018537 -0.037618 0.019812 1.51767 2.57375 2.86043 0.092362 -0.033670 -0.013427 1.51767 13.48185 2.86043 0.092362 0.033670 -0.013427 0.34705 10.48647 12.80791 0.056616 -0.100785 0.077183 0.34705 5.56913 12.80791 0.056616 0.100785 0.077183 6.47496 1.92162 14.12853 -0.011303 0.027086 -0.021597 6.47496 14.13398 14.12853 -0.011303 -0.027086 -0.021597 0.64586 2.05663 1.65726 -0.003729 -0.017325 -0.004059 0.64586 13.99897 1.65726 -0.003729 0.017325 -0.004059 9.05675 9.98654 11.59676 -0.005492 -0.051861 -0.013333 9.05675 6.06906 11.59676 -0.005492 0.051861 -0.013333 1.29454 5.75833 16.29911 0.067546 0.020021 -0.137711 1.29454 10.29727 16.29911 0.067546 -0.020021 -0.137711 4.71509 13.88969 9.46875 0.009955 0.003897 -0.005725 4.71509 2.16591 9.46875 0.009955 -0.003897 -0.005725 9.53385 6.28295 16.86066 -0.021485 0.025765 -0.009913 9.53385 9.77265 16.86066 -0.021485 -0.025765 -0.009913 6.08140 14.29736 8.85738 -0.052371 -0.014370 -0.000845 6.08140 1.75824 8.85738 -0.052371 0.014370 -0.000845 6.42364 2.20957 16.69787 0.019317 -0.035720 -0.009926 6.42364 13.84603 16.69787 0.019317 0.035720 -0.009926 9.19037 10.19820 9.08373 0.078044 0.015328 -0.054478 9.19037 5.85740 9.08373 0.078044 -0.015328 -0.054478 4.91829 1.69722 16.76733 -0.044286 -0.053295 -0.063591 4.91829 14.35838 16.76733 -0.044286 0.053295 -0.063591 1.07266 9.72795 8.91947 -0.053652 0.067598 -0.053146 1.07266 6.32765 8.91947 -0.053652 -0.067598 -0.053146 9.30323 2.01693 13.85038 -0.029284 0.049199 0.003742 9.30323 14.03867 13.85038 -0.029284 -0.049199 0.003742 7.46286 2.00579 1.87637 -0.040646 0.104508 -0.073591 7.46286 14.04981 1.87637 -0.040646 -0.104508 -0.073591 6.28366 10.05520 11.92977 -0.021602 -0.015409 -0.005711 6.28366 6.00040 11.92977 -0.021602 0.015409 -0.005711 0.06913 3.16983 14.84298 -0.072901 0.000201 -0.108842 0.06913 12.88577 14.84298 -0.072901 -0.000201 -0.108842 7.25965 3.35999 1.05431 -0.027576 0.021081 0.056501 7.25965 12.69561 1.05431 -0.027576 -0.021081 0.056501 6.01793 11.24084 10.95588 -0.001839 -0.015475 0.020392 6.01793 4.81476 10.95588 -0.001839 0.015475 0.020392 5.90054 0.00000 3.87750 0.002852 0.000000 -0.074977 1.22994 0.00000 11.86584 -0.001781 0.000000 0.135177 4.66567 8.02780 13.69597 0.058737 0.000000 -0.168136 4.53433 0.00000 4.71494 0.002169 0.000000 -0.045025 2.65355 0.00000 11.07904 0.055896 0.000000 0.043368 3.32719 8.02780 14.56874 -0.102230 0.000000 -0.036540 8.12026 8.02780 1.90591 -0.005310 0.000000 -0.060815 4.67500 8.02780 4.14768 -0.015620 0.000000 -0.028412 5.63199 12.95934 4.30074 -0.018113 0.035431 -0.054250 5.63199 3.09626 4.30074 -0.018113 -0.035431 -0.054250 0.03955 0.00000 4.16243 0.050506 0.000000 0.007019 7.12478 0.00000 11.86769 -0.006764 0.000000 -0.023990 8.43051 8.02780 14.12686 0.035700 0.000000 -0.002471 3.47458 0.00000 14.12452 -0.010411 0.000000 -0.001478 3.67954 0.00000 1.69373 -0.014300 0.000000 -0.080110 2.48220 8.02780 11.75440 -0.039274 0.000000 0.010598 4.41016 4.93686 14.10963 0.008266 0.024444 -0.013213 4.41016 11.11874 14.10963 0.008266 -0.024444 -0.013213 2.84193 5.12781 2.02476 -0.045034 -0.011013 -0.020877 2.84193 10.92779 2.02476 -0.045034 0.011013 -0.020877 1.63637 12.94175 11.97309 -0.012568 -0.032295 -0.026694 1.63637 3.11385 11.97309 -0.012568 0.032295 -0.026694 1.37897 8.02780 3.68818 -0.032733 0.000000 -0.022001 7.66791 8.02780 5.04318 -0.034796 0.000000 0.016221 2.83010 14.19252 4.05656 0.011437 0.001438 -0.008505 2.83010 1.86308 4.05656 0.011437 -0.001438 -0.008505 0.25654 0.00000 13.53344 0.003838 0.000000 -0.024189 6.80888 0.00000 2.05988 0.005137 0.000000 -0.010858 5.70687 8.02780 11.87900 0.016774 0.000000 0.002749 6.50549 0.00000 14.92273 -0.017666 0.000000 0.006077 0.76195 0.00000 1.06097 -0.064030 0.000000 0.015117 9.11414 8.02780 10.56400 -0.032186 0.000000 -0.016905 1.56944 6.22232 14.10195 -0.003015 -0.005739 -0.031151 1.56944 9.83328 14.10195 -0.003015 0.005739 -0.031151 5.69681 6.07103 1.53092 0.005936 -0.021613 -0.017200 5.69681 9.98457 1.53092 0.005936 0.021613 -0.017200 4.41459 14.27601 11.43129 -0.012096 0.011847 -0.018973 4.41459 1.77959 11.43129 -0.012096 -0.011847 -0.018973 ----------------------------------------------------------------------------------- total drift: -0.128241 0.000000 -0.186479 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.2215021279 eV energy without entropy= -1366.1788356081 energy(sigma->0) = -1366.20016887 d Force = 0.3602677E-01[ 0.289E-01, 0.431E-01] d Energy = 0.3641836E-01-0.392E-03 d Force = 0.3483716E+02[ 0.349E+02, 0.348E+02] d Ewald = 0.3483714E+02 0.272E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.036418 1 .order -0.036027 -0.043113 -0.028941 (g-gl).g = 0.202E+00 g.g = 0.238E+00 gl.gl = 0.161E+00 g(Force) = 0.238E+00 g(Stress)= 0.000E+00 ortho =-0.283E-02 gamma = 1.25624 trial = 0.18393 opt step = 0.55954 (harmonic = 0.55954) maximal distance =0.02097600 next E = -1366.250662 (d E = -0.06558) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2985849E-01 (-0.2677888E+01) number of electron 1119.9999859 magnetization augmentation part 69.9857245 magnetization free energy = -0.134399903833E+04 energy without entropy= -0.134396781526E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1298999E+00 (-0.1545075E+00) number of electron 1119.9999860 magnetization augmentation part 69.7347683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4776 0.4776 free energy = -0.134412893821E+04 energy without entropy= -0.134407942056E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2558722E-01 (-0.7748072E-01) number of electron 1119.9999859 magnetization augmentation part 70.0770467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5754 0.8970 0.2537 free energy = -0.134410335099E+04 energy without entropy= -0.134410107405E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.4378233E-01 (-0.1853781E-02) number of electron 1119.9999859 magnetization augmentation part 69.9231946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6369 0.8309 0.8309 0.2490 free energy = -0.134405956866E+04 energy without entropy= -0.134401710913E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.3068542E-02 (-0.1218450E-01) number of electron 1119.9999859 magnetization augmentation part 69.9219781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8205 1.8073 0.9750 0.2499 0.2499 free energy = -0.134406263720E+04 energy without entropy= -0.134401965140E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3469298E-02 (-0.1190299E-02) number of electron 1119.9999859 magnetization augmentation part 69.9433166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8673 2.1697 0.9498 0.6695 0.2738 0.2738 free energy = -0.134405916790E+04 energy without entropy= -0.134402032928E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7931887E-03 (-0.4150691E-03) number of electron 1119.9999859 magnetization augmentation part 69.9093501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9093 2.2363 0.9386 0.9386 0.8097 0.2664 0.2664 free energy = -0.134405837472E+04 energy without entropy= -0.134401410281E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1242405E-03 (-0.7083571E-03) number of electron 1119.9999859 magnetization augmentation part 69.9631460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9501 2.4573 1.1609 1.1609 0.6711 0.6711 0.2646 0.2646 free energy = -0.134405849896E+04 energy without entropy= -0.134402352929E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.5773211E-03 (-0.6450486E-04) number of electron 1119.9999859 magnetization augmentation part 69.9161228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9340 2.3971 1.2415 1.2415 0.8046 0.8046 0.2642 0.2642 0.4541 free energy = -0.134405792163E+04 energy without entropy= -0.134401455896E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1404637E-03 (-0.1108977E-04) number of electron 1119.9999859 magnetization augmentation part 69.9332674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 2.4170 1.1760 1.1760 1.0460 1.0460 0.2642 0.2642 0.5511 0.5511 free energy = -0.134405778117E+04 energy without entropy= -0.134401715486E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1939156E-04 (-0.7264433E-05) number of electron 1119.9999859 magnetization augmentation part 69.9332674 magnetization free energy = -0.134405780056E+04 energy without entropy= -0.134401610432E+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 -40.1214 2 -40.1117 3 -39.8982 4 -39.8982 5 -44.2555 6 -44.2555 7 -42.8558 8 -42.8558 9 -42.7255 10 -42.8849 11 -41.3519 12 -41.3519 13 -39.8835 14 -39.8835 15 -42.7502 16 -42.7502 17 -94.9804 18 -94.9804 19 -94.9558 20 -94.9558 21 -99.5102 22 -99.5102 23 -99.1334 24 -99.1334 25 -96.5359 26 -96.5359 27 -98.3871 28 -98.3871 29 -96.3136 30 -96.3136 31 -98.1290 32 -98.1290 33 -74.7459 34 -74.7459 35 -74.7972 36 -74.7972 37 -74.7189 38 -74.7189 39 -74.9513 40 -74.9513 41 -74.8943 42 -74.8943 43 -74.7444 44 -74.7444 45 -74.1320 46 -74.1320 47 -74.1549 48 -74.1549 49 -76.4854 50 -75.9066 51 -75.9066 52 -76.0729 53 -76.0729 54 -78.6524 55 -78.6524 56 -78.9656 57 -78.9656 58 -78.9634 59 -78.9634 60 -79.1502 61 -79.1502 62 -78.7860 63 -78.7860 64 -78.7743 65 -78.7743 66 -79.3016 67 -79.3016 68 -78.6066 69 -78.6066 70 -79.2004 71 -80.1871 72 -80.1871 73 -79.0607 74 -79.0607 75 -79.3948 76 -79.3948 77 -79.9347 78 -79.9347 79 -79.3355 80 -75.8071 81 -75.8071 82 -77.7755 83 -77.7755 84 -75.9897 85 -75.9897 86 -77.9751 87 -77.9751 88 -75.9774 89 -75.9774 90 -77.9381 91 -77.9381 92 -76.1956 93 -76.1956 94 -78.1276 95 -78.1276 96 -75.9738 97 -75.9738 98 -77.9264 99 -77.9264 100 -75.9619 101 -75.9619 102 -77.8592 103 -77.8592 104 -76.2921 105 -76.2921 106 -77.7649 107 -77.7649 108 -75.7885 109 -75.7885 110 -77.3143 111 -77.3143 112 -76.5471 113 -78.5436 114 -78.7894 115 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15.89635 0.003258 0.000000 0.094707 5.52213 8.02780 9.84202 0.009440 0.000000 -0.028481 9.24226 0.00000 17.26376 0.020971 0.000000 -0.019592 6.40805 8.02780 8.55423 -0.107097 0.000000 0.052902 6.23232 0.00000 6.29120 0.060980 0.000000 0.010388 1.04314 0.00000 9.65001 0.021168 0.000000 0.004737 5.01032 8.02780 16.15170 0.020184 0.000000 0.087083 9.25803 8.02780 19.55738 -0.047291 0.000000 0.054022 5.72172 0.00000 7.75959 0.029988 0.000000 -0.001837 1.57152 0.00000 8.18017 -0.083581 0.000000 0.003601 4.49786 8.02780 17.63735 -0.020481 0.000000 -0.007388 0.38869 8.02780 18.18123 -0.104243 0.000000 0.056858 5.65630 2.44310 12.86841 0.008615 0.030837 0.019497 5.65630 13.61250 12.86841 0.008615 -0.030837 0.019497 1.52164 2.58153 2.84941 -0.020652 0.032614 -0.104114 1.52164 13.47407 2.84941 -0.020652 -0.032614 -0.104114 0.34768 10.48250 12.80515 -0.045097 -0.035444 -0.016703 0.34768 5.57310 12.80515 -0.045097 0.035444 -0.016703 6.47399 1.92001 14.12554 -0.019025 0.027642 -0.022419 6.47399 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0.013119 1.07161 9.73113 8.91564 0.030997 -0.011733 0.017495 1.07161 6.32447 8.91564 0.030997 0.011733 0.017495 9.30032 2.01786 13.85128 -0.017003 -0.036844 0.000609 9.30032 14.03774 13.85128 -0.017003 0.036844 0.000609 7.45575 2.01051 1.86461 -0.020087 0.077177 -0.036409 7.45575 14.04509 1.86461 -0.020087 -0.077177 -0.036409 6.28211 10.05590 11.93064 -0.016069 0.017873 -0.003694 6.28211 5.99970 11.93064 -0.016069 -0.017873 -0.003694 0.07116 3.16878 14.84363 -0.050173 -0.001829 -0.068066 0.07116 12.88682 14.84363 -0.050173 0.001829 -0.068066 7.26114 3.37188 1.05973 -0.014788 0.031634 0.098638 7.26114 12.68372 1.05973 -0.014788 -0.031634 0.098638 6.01975 11.24185 10.95794 -0.011018 -0.002723 0.008513 6.01975 4.81375 10.95794 -0.011018 0.002723 0.008513 5.89985 0.00000 3.87573 0.015268 0.000000 -0.089000 1.22738 0.00000 11.86198 0.032822 0.000000 0.068463 4.66487 8.02780 13.68596 0.022102 0.000000 -0.032236 4.53543 0.00000 4.71150 -0.049906 0.000000 -0.043012 2.65648 0.00000 11.07823 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8.02780 5.04583 -0.032315 0.000000 -0.000496 2.83145 14.18472 4.04676 -0.002258 0.011695 -0.019874 2.83145 1.87088 4.04676 -0.002258 -0.011695 -0.019874 0.25456 0.00000 13.53090 0.011046 0.000000 -0.040321 6.80550 0.00000 2.05067 -0.002504 0.000000 -0.000401 5.70637 8.02780 11.87611 0.016569 0.000000 0.007705 6.50422 0.00000 14.92625 -0.015518 0.000000 -0.008922 0.75480 0.00000 1.07091 -0.050907 0.000000 0.014674 9.11237 8.02780 10.55856 -0.035853 0.000000 -0.015260 1.56933 6.21868 14.10240 -0.015283 0.001558 -0.055005 1.56933 9.83692 14.10240 -0.015283 -0.001558 -0.055005 5.69936 6.06436 1.52226 0.015469 -0.026804 0.005349 5.69936 9.99124 1.52226 0.015469 0.026804 0.005349 4.41306 14.27812 11.43502 -0.014996 0.006921 -0.049994 4.41306 1.77748 11.43502 -0.014996 -0.006921 -0.049994 ----------------------------------------------------------------------------------- total drift: -0.089946 0.000000 -0.127254 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.2517775808 eV energy without entropy= -1366.2100813351 energy(sigma->0) = -1366.23092946 d Force = 0.2951347E-01[-0.751E-04, 0.591E-01] d Energy = 0.3027545E-01-0.762E-03 d Force = 0.7126995E+02[ 0.714E+02, 0.712E+02] d Ewald = 0.7126971E+02 0.239E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1378879E-01 (-0.5334147E+00) number of electron 1119.9999852 magnetization augmentation part 69.9438913 magnetization free energy = -0.134407156996E+04 energy without entropy= -0.134403058807E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1298575E-01 (-0.1478564E-01) number of electron 1119.9999852 magnetization augmentation part 69.9479663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9918 0.9918 free energy = -0.134408455571E+04 energy without entropy= -0.134404457203E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1834841E-03 (-0.4175262E-03) number of electron 1119.9999852 magnetization augmentation part 69.9017704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7020 0.9988 0.4051 free energy = -0.134408473919E+04 energy without entropy= -0.134403806625E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2340206E-02 (-0.3739323E-03) number of electron 1119.9999852 magnetization augmentation part 70.0084738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0178 1.9092 1.0164 0.1277 free energy = -0.134408707940E+04 energy without entropy= -0.134405980297E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3516309E-02 (-0.1955857E-03) number of electron 1119.9999852 magnetization augmentation part 69.9506986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9115 2.0499 1.0010 0.4645 0.1304 free energy = -0.134408356309E+04 energy without entropy= -0.134404401239E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.7225361E-05 (-0.4419598E-03) number of electron 1119.9999852 magnetization augmentation part 69.9507638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9300 2.3101 0.9748 0.9748 0.1299 0.2605 free energy = -0.134408355587E+04 energy without entropy= -0.134404398914E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.1153176E-03 (-0.6400715E-04) number of electron 1119.9999852 magnetization augmentation part 69.9411321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9823 2.4787 1.1137 1.1137 0.7903 0.1298 0.2677 free energy = -0.134408344055E+04 energy without entropy= -0.134404224008E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2632834E-05 (-0.7966108E-05) number of electron 1119.9999852 magnetization augmentation part 69.9411321 magnetization free energy = -0.134408344318E+04 energy without entropy= -0.134404235533E+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 -40.1299 2 -40.1100 3 -39.8967 4 -39.8967 5 -44.2558 6 -44.2558 7 -42.8551 8 -42.8551 9 -42.7258 10 -42.8865 11 -41.3616 12 -41.3616 13 -39.8968 14 -39.8968 15 -42.7403 16 -42.7403 17 -94.9765 18 -94.9765 19 -94.9551 20 -94.9551 21 -99.4991 22 -99.4991 23 -99.1285 24 -99.1285 25 -96.5398 26 -96.5398 27 -98.3876 28 -98.3876 29 -96.3136 30 -96.3136 31 -98.1370 32 -98.1370 33 -74.7538 34 -74.7538 35 -74.7798 36 -74.7798 37 -74.7400 38 -74.7400 39 -74.9522 40 -74.9522 41 -74.9054 42 -74.9054 43 -74.7375 44 -74.7375 45 -74.1193 46 -74.1193 47 -74.1399 48 -74.1399 49 -76.4765 50 -75.9131 51 -75.9131 52 -76.0714 53 -76.0714 54 -78.6486 55 -78.6486 56 -78.9587 57 -78.9587 58 -78.9465 59 -78.9465 60 -79.1331 61 -79.1331 62 -78.7801 63 -78.7801 64 -78.7741 65 -78.7741 66 -79.3132 67 -79.3132 68 -78.5952 69 -78.5952 70 -79.2054 71 -80.1868 72 -80.1868 73 -79.0601 74 -79.0601 75 -79.3907 76 -79.3907 77 -79.9434 78 -79.9434 79 -79.3321 80 -75.8131 81 -75.8131 82 -77.7721 83 -77.7721 84 -76.0034 85 -76.0034 86 -77.9597 87 -77.9597 88 -75.9846 89 -75.9846 90 -77.9340 91 -77.9340 92 -76.1864 93 -76.1864 94 -78.1326 95 -78.1326 96 -75.9607 97 -75.9607 98 -77.9387 99 -77.9387 100 -75.9687 101 -75.9687 102 -77.8432 103 -77.8432 104 -76.3048 105 -76.3048 106 -77.7769 107 -77.7769 108 -75.7950 109 -75.7950 110 -77.3506 111 -77.3506 112 -76.5555 113 -78.5430 114 -78.7900 115 -78.1284 116 -76.1439 117 -76.6000 118 -77.4373 119 -77.4373 120 -80.0919 121 -80.0919 122 -77.5355 123 -77.5355 124 -76.2242 125 -76.2242 126 -78.1904 127 -78.1904 128 -76.6065 129 -76.6065 130 -78.9037 131 -78.9037 132 -77.1234 133 -77.1234 134 -80.6748 135 -80.6748 136 -77.7569 137 -77.7569 138 -79.6115 139 -77.8625 140 -77.1901 141 -40.2912 142 -40.4041 143 -39.7796 144 -39.7796 145 -38.9048 146 -38.9048 147 -39.8108 148 -39.8108 149 -39.1427 150 -39.1427 151 -43.0222 152 -43.0172 153 -43.0294 154 -43.0294 155 -43.4620 156 -43.4620 157 -42.7765 158 -42.7765 159 -42.6681 160 -42.6681 161 -43.2438 162 -43.2438 163 -43.0041 164 -43.0041 165 -43.4632 166 -43.4632 167 -42.7964 168 -42.7964 169 -43.0926 170 -43.1494 171 -40.4154 172 -41.5487 173 -40.3764 174 -42.6078 175 -42.2742 176 -40.7001 177 -39.7233 178 -40.4154 179 -42.7502 180 -42.4911 181 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0.028845 9.55612 1.78498 18.88057 -0.040144 0.054196 0.015135 9.55612 14.27062 18.88057 -0.040144 -0.054196 0.015135 1.60600 8.02780 6.06489 -0.009590 0.000000 0.033512 0.85866 8.02780 7.44367 -0.006832 0.000000 0.006583 6.89416 10.49799 2.92266 0.066861 0.026238 0.052762 6.89416 5.55761 2.92266 0.066861 -0.026238 0.052762 7.74605 9.94801 4.18708 -0.027029 -0.000901 -0.029216 7.74605 6.10759 4.18708 -0.027029 0.000901 -0.029216 2.51029 13.76045 6.40878 -0.027594 -0.008314 0.046352 2.51029 2.29515 6.40878 -0.027594 0.008314 0.046352 1.16337 14.33398 6.99231 0.067522 -0.022455 0.014691 1.16337 1.72162 6.99231 0.067522 0.022455 0.014691 7.63842 10.21315 6.85321 0.022566 -0.004922 0.012182 7.63842 5.84245 6.85321 0.022566 0.004922 0.012182 6.13561 9.69897 6.90663 0.037025 0.013770 0.004824 6.13561 6.35663 6.90663 0.037025 -0.013770 0.004824 0.81531 10.02888 3.95958 -0.054662 0.031238 0.010707 0.81531 6.02672 3.95958 -0.054662 -0.031238 0.010707 1.31817 11.19775 4.86502 -0.071485 -0.028056 -0.022855 1.31817 4.85785 4.86502 -0.071485 0.028056 -0.022855 2.54269 8.02780 2.00046 -0.025086 0.000000 -0.044872 3.83678 8.02780 1.08117 0.038764 0.000000 -0.055347 0.40849 0.00000 15.89644 -0.004530 0.000000 0.054965 5.51993 8.02780 9.84161 0.020700 0.000000 -0.024155 9.24084 0.00000 17.26365 -0.020781 0.000000 -0.005505 6.40784 8.02780 8.55623 -0.011975 0.000000 0.026667 6.23397 0.00000 6.29222 0.066240 0.000000 0.032281 1.04488 0.00000 9.65141 0.005130 0.000000 -0.054855 5.00967 8.02780 16.15203 0.021202 0.000000 0.073173 9.25482 8.02780 19.56195 -0.043252 0.000000 0.072433 5.72270 0.00000 7.76029 0.004627 0.000000 0.013482 1.57155 0.00000 8.18084 -0.018176 0.000000 -0.041446 4.49737 8.02780 17.63797 0.019626 0.000000 -0.031593 0.38649 8.02780 18.18744 -0.039998 0.000000 0.025998 5.65663 2.44373 12.86703 -0.007057 0.019782 0.008321 5.65663 13.61187 12.86703 -0.007057 -0.019782 0.008321 1.52293 2.58497 2.84380 -0.036824 0.047926 -0.111492 1.52293 13.47063 2.84380 -0.036824 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9.08347 -0.004032 0.013378 0.023213 9.19066 5.85864 9.08347 -0.004032 -0.013378 0.023213 4.91962 1.69433 16.76180 0.066544 0.033858 0.027134 4.91962 14.36127 16.76180 0.066544 -0.033858 0.027134 1.07159 9.73222 8.91436 0.017273 -0.004528 0.010994 1.07159 6.32338 8.91436 0.017273 0.004528 0.010994 9.29898 2.01777 13.85164 -0.012717 -0.042226 0.004386 9.29898 14.03783 13.85164 -0.012717 0.042226 0.004386 7.45273 2.01332 1.85956 -0.015391 0.034639 -0.025638 7.45273 14.04228 1.85956 -0.015391 -0.034639 -0.025638 6.28131 10.05640 11.93094 -0.013667 0.020808 -0.001559 6.28131 5.99920 11.93094 -0.013667 -0.020808 -0.001559 0.07133 3.16835 14.84304 -0.018221 0.005925 -0.004824 0.07133 12.88725 14.84304 -0.018221 -0.005925 -0.004824 7.26153 3.37692 1.06308 -0.030627 0.059268 0.056711 7.26153 12.67868 1.06308 -0.030627 -0.059268 0.056711 6.02033 11.24220 10.95886 -0.015250 0.004502 -0.006633 6.02033 4.81340 10.95886 -0.015250 -0.004502 -0.006633 5.89977 0.00000 3.87393 0.000272 0.000000 -0.028043 1.22679 0.00000 11.86133 0.054752 0.000000 0.021287 4.66483 8.02780 13.68164 -0.002909 0.000000 0.055560 4.53524 0.00000 4.70962 -0.013370 0.000000 -0.029809 2.65730 0.00000 11.07828 -0.013480 0.000000 0.026918 3.32595 8.02780 14.56081 0.048895 0.000000 -0.012972 8.09944 8.02780 1.90109 0.033103 0.000000 -0.052943 4.67066 8.02780 4.14014 -0.016788 0.000000 -0.009075 5.63343 12.96948 4.30249 -0.011189 0.017240 -0.030717 5.63343 3.08612 4.30249 -0.011189 -0.017240 -0.030717 0.04718 0.00000 4.16917 0.046023 0.000000 0.012695 7.12036 0.00000 11.86102 -0.009329 0.000000 -0.006293 8.43343 8.02780 14.13385 0.030293 0.000000 -0.008904 3.47368 0.00000 14.12031 -0.021107 0.000000 0.017814 3.68735 0.00000 1.67230 -0.047668 0.000000 -0.063692 2.47861 8.02780 11.74598 -0.048806 0.000000 0.040450 4.41407 4.94295 14.11279 -0.002061 0.007117 -0.011539 4.41407 11.11265 14.11279 -0.002061 -0.007117 -0.011539 2.83675 5.13827 2.03357 -0.044536 -0.019838 -0.033893 2.83675 10.91733 2.03357 -0.044536 0.019838 -0.033893 1.63912 12.93497 11.97650 -0.024581 -0.024498 -0.020120 1.63912 3.12063 11.97650 -0.024581 0.024498 -0.020120 1.37161 8.02780 3.67443 -0.036562 0.000000 -0.020816 7.65893 8.02780 5.04685 -0.028903 0.000000 -0.011236 2.83195 14.18182 4.04269 -0.006848 0.015940 -0.024818 2.83195 1.87378 4.04269 -0.006848 -0.015940 -0.024818 0.25393 0.00000 13.52940 0.010415 0.000000 -0.045956 6.80415 0.00000 2.04708 -0.009090 0.000000 0.006319 5.70637 8.02780 11.87507 0.011676 0.000000 0.012138 6.50353 0.00000 14.92752 -0.013700 0.000000 -0.013821 0.75138 0.00000 1.07497 -0.047840 0.000000 0.016097 9.11123 8.02780 10.55625 -0.035102 0.000000 -0.012591 1.56910 6.21728 14.10190 -0.016105 0.002084 -0.057258 1.56910 9.83832 14.10190 -0.016105 -0.002084 -0.057258 5.70054 6.06143 1.51895 0.011729 -0.026247 0.006832 5.70054 9.99417 1.51895 0.011729 0.026247 0.006832 4.41228 14.27903 11.43585 -0.015951 0.005410 -0.046440 4.41228 1.77657 11.43585 -0.015951 -0.005410 -0.046440 ----------------------------------------------------------------------------------- total drift: -0.010800 0.000000 -0.272557 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.2783232510 eV energy without entropy= -1366.2372354056 energy(sigma->0) = -1366.25777933 d Force = 0.2637668E-01[ 0.169E-01, 0.358E-01] d Energy = 0.2654567E-01-0.169E-03 d Force = 0.4343872E+02[ 0.434E+02, 0.434E+02] d Ewald = 0.4343870E+02 0.233E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026546 1 .order -0.026377 -0.035828 -0.016925 (g-gl).g = 0.135E+00 g.g = 0.138E+00 gl.gl = 0.238E+00 g(Force) = 0.138E+00 g(Stress)= 0.000E+00 ortho =-0.200E-03 gamma = 0.56585 trial = 0.25905 opt step = 0.49099 (harmonic = 0.49099) maximal distance =0.01176198 next E = -1366.285731 (d E = -0.03395) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2587547E-02 (-0.4278169E+00) number of electron 1119.9999850 magnetization augmentation part 69.9538985 magnetization free energy = -0.134408085300E+04 energy without entropy= -0.134403993993E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1044405E-01 (-0.1188700E-01) number of electron 1119.9999850 magnetization augmentation part 69.9562793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9923 0.9923 free energy = -0.134409129705E+04 energy without entropy= -0.134405105699E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1251668E-03 (-0.3878147E-03) number of electron 1119.9999850 magnetization augmentation part 69.9239751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7564 0.9937 0.5191 free energy = -0.134409117189E+04 energy without entropy= -0.134404598813E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.3006678E-02 (-0.5816532E-03) number of electron 1119.9999850 magnetization augmentation part 70.0192072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9923 1.8238 1.0204 0.1326 free energy = -0.134409417856E+04 energy without entropy= -0.134406717262E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3104906E-02 (-0.2771352E-03) number of electron 1119.9999850 magnetization augmentation part 69.9487256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8490 2.0168 1.0134 0.1347 0.2311 free energy = -0.134409107366E+04 energy without entropy= -0.134404959944E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.6482057E-03 (-0.7675186E-03) number of electron 1119.9999850 magnetization augmentation part 69.9621999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9026 2.2664 0.9425 0.9425 0.1309 0.2304 free energy = -0.134409042545E+04 energy without entropy= -0.134405116099E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.3048635E-04 (-0.2465699E-04) number of electron 1119.9999850 magnetization augmentation part 69.9621999 magnetization free energy = -0.134409039497E+04 energy without entropy= -0.134404917851E+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 -40.1377 2 -40.1089 3 -39.8954 4 -39.8954 5 -44.2576 6 -44.2576 7 -42.8551 8 -42.8551 9 -42.7265 10 -42.8883 11 -41.3715 12 -41.3715 13 -39.9094 14 -39.9094 15 -42.7316 16 -42.7316 17 -94.9715 18 -94.9715 19 -94.9549 20 -94.9549 21 -99.4898 22 -99.4898 23 -99.1243 24 -99.1243 25 -96.5440 26 -96.5440 27 -98.3886 28 -98.3886 29 -96.3145 30 -96.3145 31 -98.1447 32 -98.1447 33 -74.7595 34 -74.7595 35 -74.7661 36 -74.7661 37 -74.7598 38 -74.7598 39 -74.9552 40 -74.9552 41 -74.9148 42 -74.9148 43 -74.7300 44 -74.7300 45 -74.1071 46 -74.1071 47 -74.1245 48 -74.1245 49 -76.4671 50 -75.9197 51 -75.9197 52 -76.0713 53 -76.0713 54 -78.6454 55 -78.6454 56 -78.9536 57 -78.9536 58 -78.9325 59 -78.9325 60 -79.1186 61 -79.1186 62 -78.7748 63 -78.7748 64 -78.7743 65 -78.7743 66 -79.3249 67 -79.3249 68 -78.5859 69 -78.5859 70 -79.2106 71 -80.1870 72 -80.1870 73 -79.0599 74 -79.0599 75 -79.3876 76 -79.3876 77 -79.9522 78 -79.9522 79 -79.3289 80 -75.8187 81 -75.8187 82 -77.7701 83 -77.7701 84 -76.0152 85 -76.0152 86 -77.9469 87 -77.9469 88 -75.9931 89 -75.9931 90 -77.9312 91 -77.9312 92 -76.1787 93 -76.1787 94 -78.1379 95 -78.1379 96 -75.9493 97 -75.9493 98 -77.9498 99 -77.9498 100 -75.9765 101 -75.9765 102 -77.8299 103 -77.8299 104 -76.3189 105 -76.3189 106 -77.7877 107 -77.7877 108 -75.8031 109 -75.8031 110 -77.3833 111 -77.3833 112 -76.5646 113 -78.5430 114 -78.7907 115 -78.1204 116 -76.1538 117 -76.6066 118 -77.4460 119 -77.4460 120 -80.0925 121 -80.0925 122 -77.5419 123 -77.5419 124 -76.2343 125 -76.2343 126 -78.1892 127 -78.1892 128 -76.6068 129 -76.6068 130 -78.9054 131 -78.9054 132 -77.1373 133 -77.1373 134 -80.6754 135 -80.6754 136 -77.7626 137 -77.7626 138 -79.6100 139 -77.8686 140 -77.1965 141 -40.2950 142 -40.3985 143 -39.7868 144 -39.7868 145 -38.9186 146 -38.9186 147 -39.8574 148 -39.8574 149 -39.1216 150 -39.1216 151 -43.0384 152 -43.0231 153 -43.0295 154 -43.0295 155 -43.4461 156 -43.4461 157 -42.7692 158 -42.7692 159 -42.6706 160 -42.6706 161 -43.2405 162 -43.2405 163 -43.0055 164 -43.0055 165 -43.4861 166 -43.4861 167 -42.8265 168 -42.8265 169 -43.0839 170 -43.1451 171 -40.4337 172 -41.5549 173 -40.3938 174 -42.6303 175 -42.2712 176 -40.6747 177 -39.7369 178 -40.4255 179 -42.7567 180 -42.5034 181 -40.0989 182 -40.4992 183 -40.8367 184 -40.8367 185 -43.0350 186 -43.0350 187 -40.4248 188 -40.4248 189 -40.7354 190 -40.7354 191 -43.2309 192 -43.2309 193 -41.2300 194 -41.2300 195 -39.8805 196 -39.8805 197 -41.2170 198 -41.2170 199 -39.8518 200 -39.8518 201 -41.8151 202 -41.8151 203 -40.4594 204 -40.4594 205 -42.5113 206 -42.5113 207 -40.1859 208 -40.1859 209 -42.2540 210 -42.2540 211 -40.7917 212 -40.7917 213 -43.7055 214 -43.7055 215 -41.2158 216 -41.2158 217 -40.0322 218 -40.0322 219 -44.4541 220 -44.4541 221 -41.4264 222 -41.4264 223 -43.0737 224 -41.0070 225 -40.9374 226 -43.3994 227 -41.4927 228 -40.8706 229 -40.9291 230 -39.8814 231 -39.8387 232 -39.8387 233 -40.0166 234 -38.1430 235 -37.5009 236 -37.1660 237 -40.6204 238 -37.8509 239 -37.0337 240 -37.0337 241 -40.5446 242 -40.5446 243 -37.6379 244 -37.6379 245 -98.6297 246 -98.0437 247 -98.1170 248 -98.1170 249 -96.1514 250 -98.4145 251 -96.4828 252 -95.3657 253 -97.5243 254 -96.1423 255 -95.4251 256 -95.4251 257 -97.9664 258 -97.9664 259 -95.9473 260 -95.9473 E-fermi : -0.7181 XC(G=0): -5.2744 alpha+bet : -4.4302 Fermi energy: 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0.080322 -0.043683 0.039186 1.07157 9.73320 8.91321 0.005645 0.002046 0.004506 1.07157 6.32240 8.91321 0.005645 -0.002046 0.004506 9.29777 2.01768 13.85197 -0.008963 -0.046986 0.007260 9.29777 14.03792 13.85197 -0.008963 0.046986 0.007260 7.45002 2.01583 1.85504 -0.011392 -0.003969 -0.017006 7.45002 14.03977 1.85504 -0.011392 0.003969 -0.017006 6.28059 10.05685 11.93120 -0.011413 0.023377 -0.000322 6.28059 5.99875 11.93120 -0.011413 -0.023377 -0.000322 0.07148 3.16796 14.84250 0.010820 0.013000 0.052021 0.07148 12.88764 14.84250 0.010820 -0.013000 0.052021 7.26189 3.38143 1.06608 -0.045147 0.085485 0.016456 7.26189 12.67417 1.06608 -0.045147 -0.085485 0.016456 6.02084 11.24253 10.95967 -0.018698 0.011073 -0.021205 6.02084 4.81307 10.95967 -0.018698 -0.011073 -0.021205 5.89970 0.00000 3.87231 -0.012879 0.000000 0.024381 1.22626 0.00000 11.86074 0.074299 0.000000 -0.021166 4.66479 8.02780 13.67778 -0.024270 0.000000 0.131130 4.53507 0.00000 4.70794 0.019970 0.000000 -0.018458 2.65803 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.2860320683 eV energy without entropy= -1366.2448156125 energy(sigma->0) = -1366.26542384 d Force = 0.7645411E-02[ 0.137E-03, 0.152E-01] d Energy = 0.7708817E-02-0.634E-04 d Force = 0.3888915E+02[ 0.389E+02, 0.389E+02] d Ewald = 0.3888913E+02 0.206E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1426235E-01 (-0.6507013E+00) number of electron 1119.9999848 magnetization augmentation part 69.9689385 magnetization free energy = -0.134410468780E+04 energy without entropy= -0.134406524442E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1723018E-01 (-0.1834271E-01) number of electron 1119.9999848 magnetization augmentation part 69.9155939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5934 0.5934 free energy = -0.134412191799E+04 energy without entropy= -0.134407429458E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.1516814E-01 (-0.1072134E-01) number of electron 1119.9999847 magnetization augmentation part 70.0789963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5000 0.8125 0.1874 free energy = -0.134413708612E+04 energy without entropy= -0.134412443117E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1475132E-01 (-0.6409937E-03) number of electron 1119.9999849 magnetization augmentation part 69.9364138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4300 0.8946 0.1977 0.1977 free energy = -0.134412233481E+04 energy without entropy= -0.134407777635E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3362060E-02 (-0.3392517E-02) number of electron 1119.9999848 magnetization augmentation part 69.9928236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6793 1.3137 0.9891 0.2701 0.1445 free energy = -0.134411897274E+04 energy without entropy= -0.134408414157E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.9835612E-03 (-0.6579505E-03) number of electron 1119.9999848 magnetization augmentation part 69.9197342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7923 2.0422 0.9847 0.4195 0.3735 0.1413 free energy = -0.134411995631E+04 energy without entropy= -0.134407298264E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1554496E-02 (-0.9933035E-03) number of electron 1119.9999848 magnetization augmentation part 69.9750392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7886 2.1330 0.8655 0.8002 0.3959 0.3959 0.1412 free energy = -0.134411840181E+04 energy without entropy= -0.134408003707E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.7738460E-04 (-0.8409417E-04) number of electron 1119.9999848 magnetization augmentation part 69.9750392 magnetization free energy = -0.134411832443E+04 energy without entropy= -0.134407688142E+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 -40.1388 2 -40.0922 3 -39.8879 4 -39.8879 5 -44.2695 6 -44.2695 7 -42.8616 8 -42.8616 9 -42.7327 10 -42.8884 11 -41.3641 12 -41.3641 13 -39.9050 14 -39.9050 15 -42.7386 16 -42.7386 17 -94.9702 18 -94.9702 19 -94.9471 20 -94.9471 21 -99.4970 22 -99.4970 23 -99.1272 24 -99.1272 25 -96.5433 26 -96.5433 27 -98.3850 28 -98.3850 29 -96.3042 30 -96.3042 31 -98.1449 32 -98.1449 33 -74.7527 34 -74.7527 35 -74.7615 36 -74.7615 37 -74.7585 38 -74.7585 39 -74.9363 40 -74.9363 41 -74.8935 42 -74.8935 43 -74.7069 44 -74.7069 45 -74.1192 46 -74.1192 47 -74.1382 48 -74.1382 49 -76.4471 50 -75.9168 51 -75.9168 52 -76.0605 53 -76.0605 54 -78.6542 55 -78.6542 56 -78.9610 57 -78.9610 58 -78.9407 59 -78.9407 60 -79.1205 61 -79.1205 62 -78.7761 63 -78.7761 64 -78.7822 65 -78.7822 66 -79.3355 67 -79.3355 68 -78.5803 69 -78.5803 70 -79.2177 71 -80.2035 72 -80.2035 73 -79.0724 74 -79.0724 75 -79.3928 76 -79.3928 77 -79.9738 78 -79.9738 79 -79.3334 80 -75.8100 81 -75.8100 82 -77.7737 83 -77.7737 84 -76.0051 85 -76.0051 86 -77.9513 87 -77.9513 88 -75.9869 89 -75.9869 90 -77.9360 91 -77.9360 92 -76.1877 93 -76.1877 94 -78.1349 95 -78.1349 96 -75.9432 97 -75.9432 98 -77.9497 99 -77.9497 100 -75.9668 101 -75.9668 102 -77.8473 103 -77.8473 104 -76.3219 105 -76.3219 106 -77.7662 107 -77.7662 108 -75.7877 109 -75.7877 110 -77.3622 111 -77.3622 112 -76.5607 113 -78.5447 114 -78.8009 115 -78.1258 116 -76.1626 117 -76.6029 118 -77.4376 119 -77.4376 120 -80.1073 121 -80.1073 122 -77.5424 123 -77.5424 124 -76.2379 125 -76.2379 126 -78.1921 127 -78.1921 128 -76.6018 129 -76.6018 130 -78.9045 131 -78.9045 132 -77.1294 133 -77.1294 134 -80.6787 135 -80.6787 136 -77.7601 137 -77.7601 138 -79.6106 139 -77.8602 140 -77.1931 141 -40.2750 142 -40.3868 143 -39.7932 144 -39.7932 145 -38.9223 146 -38.9223 147 -39.8210 148 -39.8210 149 -39.1283 150 -39.1283 151 -43.0523 152 -43.0389 153 -43.0720 154 -43.0720 155 -43.4569 156 -43.4569 157 -42.8114 158 -42.8114 159 -42.6976 160 -42.6976 161 -43.2489 162 -43.2489 163 -43.0201 164 -43.0201 165 -43.5116 166 -43.5116 167 -42.8592 168 -42.8592 169 -43.0933 170 -43.1461 171 -40.4398 172 -41.5621 173 -40.4026 174 -42.6160 175 -42.2921 176 -40.6786 177 -39.7635 178 -40.4245 179 -42.7638 180 -42.4978 181 -40.1220 182 -40.4921 183 -40.8271 184 -40.8271 185 -43.0710 186 -43.0710 187 -40.4414 188 -40.4414 189 -40.7275 190 -40.7275 191 -43.2417 192 -43.2417 193 -41.2349 194 -41.2349 195 -39.9051 196 -39.9051 197 -41.2329 198 -41.2329 199 -39.8621 200 -39.8621 201 -41.8080 202 -41.8080 203 -40.4515 204 -40.4515 205 -42.4936 206 -42.4936 207 -40.2060 208 -40.2060 209 -42.2471 210 -42.2471 211 -40.7762 212 -40.7762 213 -43.7185 214 -43.7185 215 -41.2217 216 -41.2217 217 -40.0232 218 -40.0232 219 -44.4600 220 -44.4600 221 -41.4221 222 -41.4221 223 -43.0696 224 -41.0064 225 -40.9475 226 -43.3924 227 -41.4843 228 -40.8767 229 -40.9335 230 -39.8871 231 -39.8443 232 -39.8443 233 -40.0166 234 -38.1336 235 -37.5011 236 -37.1575 237 -40.6265 238 -37.8469 239 -37.0276 240 -37.0276 241 -40.5488 242 -40.5488 243 -37.6292 244 -37.6292 245 -98.6340 246 -98.0503 247 -98.1146 248 -98.1146 249 -96.1416 250 -98.4100 251 -96.4753 252 -95.3567 253 -97.5259 254 -96.1445 255 -95.4169 256 -95.4169 257 -97.9673 258 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9.55572 1.79215 18.88377 -0.035445 0.044139 -0.007847 9.55572 14.26345 18.88377 -0.035445 -0.044139 -0.007847 1.60174 8.02780 6.06764 -0.021153 0.000000 -0.021542 0.85805 8.02780 7.44759 -0.054998 0.000000 0.020056 6.89929 10.49993 2.91661 -0.006263 0.011394 -0.003617 6.89929 5.55567 2.91661 -0.006263 -0.011394 -0.003617 7.74843 9.94475 4.17960 -0.043980 0.050541 -0.060105 7.74843 6.11085 4.17960 -0.043980 -0.050541 -0.060105 2.51097 13.75641 6.40715 0.019578 -0.009326 -0.030586 2.51097 2.29919 6.40715 0.019578 0.009326 -0.030586 1.16842 14.33452 6.99162 0.000914 0.021447 -0.013927 1.16842 1.72108 6.99162 0.000914 -0.021447 -0.013927 7.64077 10.21264 6.85747 0.032263 -0.007326 0.002271 7.64077 5.84296 6.85747 0.032263 0.007326 0.002271 6.13824 9.69730 6.90453 0.008465 -0.017589 -0.019258 6.13824 6.35830 6.90453 0.008465 0.017589 -0.019258 0.80466 10.03352 3.95924 -0.042660 -0.037986 0.011376 0.80466 6.02208 3.95924 -0.042660 0.037986 0.011376 1.32048 11.19426 4.86243 0.006363 0.006497 0.119067 1.32048 4.86134 4.86243 0.006363 -0.006497 0.119067 2.54192 8.02780 1.99470 0.008806 0.000000 -0.059408 3.83941 8.02780 1.07041 -0.003790 0.000000 -0.024358 0.40393 0.00000 15.89689 -0.023095 0.000000 -0.016529 5.51625 8.02780 9.84051 0.026029 0.000000 0.008867 9.23731 0.00000 17.26355 -0.111148 0.000000 0.026817 6.40853 8.02780 8.56005 0.008964 0.000000 0.014827 6.23812 0.00000 6.29490 0.053625 0.000000 0.022170 1.04802 0.00000 9.65247 -0.007488 0.000000 -0.082760 5.00876 8.02780 16.15354 -0.001658 0.000000 -0.004072 9.24820 8.02780 19.57188 -0.037367 0.000000 0.093723 5.72426 0.00000 7.76198 -0.019470 0.000000 0.022256 1.57221 0.00000 8.18088 -0.000273 0.000000 -0.059037 4.49726 8.02780 17.63834 -0.011791 0.000000 -0.010670 0.38262 8.02780 18.19910 0.006014 0.000000 0.006333 5.65694 2.44506 12.86440 -0.016655 0.009651 0.002893 5.65694 13.61054 12.86440 -0.016655 -0.009651 0.002893 1.52462 2.59237 2.83150 -0.001455 0.039736 -0.068496 1.52462 13.46323 2.83150 -0.001455 -0.039736 -0.068496 0.34534 10.47683 12.80052 -0.058175 -0.008041 -0.026977 0.34534 5.57877 12.80052 -0.058175 0.008041 -0.026977 6.47196 1.91862 14.12172 -0.018768 -0.042820 0.024721 6.47196 14.13698 14.12172 -0.018768 0.042820 0.024721 0.62813 2.07565 1.65374 -0.007029 0.030910 -0.024043 0.62813 13.97995 1.65374 -0.007029 -0.030910 -0.024043 9.04650 9.98589 11.59200 -0.014386 0.010355 -0.000182 9.04650 6.06971 11.59200 -0.014386 -0.010355 -0.000182 1.29826 5.75687 16.29360 -0.021898 0.043209 0.042301 1.29826 10.29873 16.29360 -0.021898 -0.043209 0.042301 4.71360 13.89673 9.46625 -0.022275 0.004585 0.062407 4.71360 2.15887 9.46625 -0.022275 -0.004585 0.062407 9.54175 6.28453 16.86238 -0.014672 0.035421 0.010763 9.54175 9.77107 16.86238 -0.014672 -0.035421 0.010763 6.08250 14.29450 8.85359 -0.053103 -0.004961 0.017245 6.08250 1.76110 8.85359 -0.053103 0.004961 0.017245 6.42859 2.20715 16.70256 0.045226 -0.039010 -0.019580 6.42859 13.84845 16.70256 0.045226 0.039010 -0.019580 9.19089 10.19672 9.08392 -0.000943 0.021558 0.012745 9.19089 5.85888 9.08392 -0.000943 -0.021558 0.012745 4.92237 1.69383 16.75967 0.019182 -0.006373 -0.008691 4.92237 14.36177 16.75967 0.019182 0.006373 -0.008691 1.07163 9.73432 8.91201 -0.004357 0.015711 -0.009209 1.07163 6.32128 8.91201 -0.004357 -0.015711 -0.009209 9.29630 2.01689 13.85243 -0.008872 -0.019212 0.007526 9.29630 14.03871 13.85243 -0.008872 0.019212 0.007526 7.44686 2.01856 1.84980 -0.007511 -0.036823 -0.007799 7.44686 14.03704 1.84980 -0.007511 0.036823 -0.007799 6.27963 10.05768 11.93149 -0.015930 -0.010503 0.004750 6.27963 5.99792 11.93149 -0.015930 0.010503 0.004750 0.07180 3.16773 14.84268 0.014119 0.011136 0.050807 0.07180 12.88787 14.84268 0.014119 -0.011136 0.050807 7.26161 3.38767 1.06964 -0.052925 0.099101 0.000433 7.26161 12.66793 1.06964 -0.052925 -0.099101 0.000433 6.02113 11.24304 10.96026 -0.008052 0.009750 0.006424 6.02113 4.81256 10.96026 -0.008052 -0.009750 0.006424 5.89943 0.00000 3.87089 -0.011848 0.000000 0.036480 1.22677 0.00000 11.85979 0.061394 0.000000 0.004257 4.66440 8.02780 13.67545 -0.006858 0.000000 0.079433 4.53517 0.00000 4.70580 0.046971 0.000000 -0.009607 2.65883 0.00000 11.07874 -0.001253 0.000000 0.025751 3.32667 8.02780 14.55615 0.057462 0.000000 -0.007652 8.08940 8.02780 1.89678 0.045933 0.000000 -0.057335 4.66777 8.02780 4.13575 -0.021135 0.000000 -0.007695 5.63384 12.97550 4.30244 -0.012123 0.008618 -0.015268 5.63384 3.08010 4.30244 -0.012123 -0.008618 -0.015268 0.05272 0.00000 4.17320 0.046720 0.000000 0.013877 7.11779 0.00000 11.85734 -0.007580 0.000000 0.011474 8.43588 8.02780 14.13728 0.024426 0.000000 -0.013641 3.47256 0.00000 14.11861 -0.022961 0.000000 0.024390 3.69008 0.00000 1.65870 -0.069548 0.000000 -0.053131 2.47522 8.02780 11.74273 -0.044969 0.000000 0.047478 4.41609 4.94642 14.11415 -0.009983 0.000796 -0.003881 4.41609 11.10918 14.11415 -0.009983 -0.000796 -0.003881 2.83259 5.14320 2.03719 -0.030285 -0.018615 -0.038321 2.83259 10.91240 2.03719 -0.030285 0.018615 -0.038321 1.63977 12.93054 11.97765 -0.025517 -0.014211 -0.012446 1.63977 3.12506 11.97765 -0.025517 0.014211 -0.012446 1.36656 8.02780 3.66650 -0.043564 0.000000 -0.023187 7.65327 8.02780 5.04848 -0.021583 0.000000 -0.030829 2.83273 14.17666 4.03458 -0.008440 0.025901 -0.032597 2.83273 1.87894 4.03458 -0.008440 -0.025901 -0.032597 0.25289 0.00000 13.52584 0.005729 0.000000 -0.042951 6.80141 0.00000 2.04047 -0.019112 0.000000 0.013218 5.70650 8.02780 11.87337 0.006964 0.000000 0.012583 6.50206 0.00000 14.92961 -0.010329 0.000000 -0.025820 0.74426 0.00000 1.08286 -0.042105 0.000000 0.012596 9.10859 8.02780 10.55177 -0.034871 0.000000 -0.014190 1.56841 6.21471 14.10007 -0.013475 0.008890 -0.056423 1.56841 9.84089 14.10007 -0.013475 -0.008890 -0.056423 5.70290 6.05551 1.51281 -0.002322 -0.023737 0.000941 5.70290 10.00009 1.51281 -0.002322 0.023737 0.000941 4.41056 14.28079 11.43676 -0.016588 0.000880 -0.044973 4.41056 1.77481 11.43676 -0.016588 -0.000880 -0.044973 ----------------------------------------------------------------------------------- total drift: 0.193348 0.000000 -0.197067 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.3152114104 eV energy without entropy= -1366.2737684096 energy(sigma->0) = -1366.29448991 d Force = 0.2896649E-01[ 0.216E-01, 0.363E-01] d Energy = 0.2917934E-01-0.213E-03 d Force = 0.6104837E+02[ 0.611E+02, 0.610E+02] d Ewald = 0.6104836E+02 0.928E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029179 1 .order -0.028966 -0.036284 -0.021649 (g-gl).g = 0.116E+00 g.g = 0.118E+00 gl.gl = 0.138E+00 g(Force) = 0.118E+00 g(Stress)= 0.000E+00 ortho = 0.589E-03 gamma = 0.83978 trial = 0.30544 opt step = 0.75724 (harmonic = 0.75724) maximal distance =0.01685406 next E = -1366.331010 (d E = -0.04498) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1607123E-01 (-0.1423887E+01) number of electron 1119.9999854 magnetization augmentation part 69.9829971 magnetization free energy = -0.134410233058E+04 energy without entropy= -0.134406319349E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3495949E-01 (-0.3900463E-01) number of electron 1119.9999855 magnetization augmentation part 69.9349736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7168 0.7168 free energy = -0.134413729007E+04 energy without entropy= -0.134409030002E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.2097135E-01 (-0.1736327E-01) number of electron 1119.9999854 magnetization augmentation part 70.1021294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5298 0.8293 0.2303 free energy = -0.134415826142E+04 energy without entropy= -0.134414851192E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1989670E-01 (-0.1058107E-02) number of electron 1119.9999855 magnetization augmentation part 69.9344511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4478 0.8901 0.2554 0.1977 free energy = -0.134413836472E+04 energy without entropy= -0.134409201290E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.5026194E-02 (-0.5699204E-02) number of electron 1119.9999854 magnetization augmentation part 70.0142638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7134 1.4102 0.9603 0.3382 0.1449 free energy = -0.134413333853E+04 energy without entropy= -0.134410042286E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3723437E-02 (-0.1355981E-02) number of electron 1119.9999855 magnetization augmentation part 69.9040326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7843 1.9872 0.9824 0.4055 0.4055 0.1411 free energy = -0.134413706197E+04 energy without entropy= -0.134408715358E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4275842E-02 (-0.3917393E-02) number of electron 1119.9999854 magnetization augmentation part 70.0042583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8050 2.1457 0.8944 0.8944 0.3774 0.3774 0.1407 free energy = -0.134413278612E+04 energy without entropy= -0.134409781822E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.6651824E-03 (-0.2398756E-03) number of electron 1119.9999855 magnetization augmentation part 69.9747128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8743 2.3122 1.0508 1.0508 0.8172 0.3743 0.3743 0.1407 free energy = -0.134413212094E+04 energy without entropy= -0.134409150053E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1681759E-04 (-0.2592805E-04) number of electron 1119.9999855 magnetization augmentation part 69.9747128 magnetization free energy = -0.134413213776E+04 energy without entropy= -0.134409176994E+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 -40.1411 2 -40.0678 3 -39.8779 4 -39.8779 5 -44.2862 6 -44.2862 7 -42.8706 8 -42.8706 9 -42.7424 10 -42.8863 11 -41.3496 12 -41.3496 13 -39.8990 14 -39.8990 15 -42.7491 16 -42.7491 17 -94.9667 18 -94.9667 19 -94.9412 20 -94.9412 21 -99.5070 22 -99.5070 23 -99.1316 24 -99.1316 25 -96.5394 26 -96.5394 27 -98.3784 28 -98.3784 29 -96.2860 30 -96.2860 31 -98.1422 32 -98.1422 33 -74.7464 34 -74.7464 35 -74.7531 36 -74.7531 37 -74.7578 38 -74.7578 39 -74.9067 40 -74.9067 41 -74.8639 42 -74.8639 43 -74.6789 44 -74.6789 45 -74.1387 46 -74.1387 47 -74.1628 48 -74.1628 49 -76.4196 50 -75.9115 51 -75.9115 52 -76.0452 53 -76.0452 54 -78.6680 55 -78.6680 56 -78.9719 57 -78.9719 58 -78.9531 59 -78.9531 60 -79.1240 61 -79.1240 62 -78.7789 63 -78.7789 64 -78.7940 65 -78.7940 66 -79.3507 67 -79.3507 68 -78.5708 69 -78.5708 70 -79.2263 71 -80.2270 72 -80.2270 73 -79.0908 74 -79.0908 75 -79.4002 76 -79.4002 77 -80.0052 78 -80.0052 79 -79.3393 80 -75.7970 81 -75.7970 82 -77.7752 83 -77.7752 84 -75.9901 85 -75.9901 86 -77.9565 87 -77.9565 88 -75.9752 89 -75.9752 90 -77.9422 91 -77.9422 92 -76.2016 93 -76.2016 94 -78.1281 95 -78.1281 96 -75.9334 97 -75.9334 98 -77.9472 99 -77.9472 100 -75.9490 101 -75.9490 102 -77.8711 103 -77.8711 104 -76.3198 105 -76.3198 106 -77.7339 107 -77.7339 108 -75.7582 109 -75.7582 110 -77.3281 111 -77.3281 112 -76.5520 113 -78.5462 114 -78.8172 115 -78.1337 116 -76.1737 117 -76.5970 118 -77.4207 119 -77.4207 120 -80.1298 121 -80.1298 122 -77.5384 123 -77.5384 124 -76.2419 125 -76.2419 126 -78.1960 127 -78.1960 128 -76.5944 129 -76.5944 130 -78.9027 131 -78.9027 132 -77.1130 133 -77.1130 134 -80.6819 135 -80.6819 136 -77.7528 137 -77.7528 138 -79.6104 139 -77.8443 140 -77.1824 141 -40.2467 142 -40.3707 143 -39.8028 144 -39.8028 145 -38.9274 146 -38.9274 147 -39.7663 148 -39.7663 149 -39.1414 150 -39.1414 151 -43.0706 152 -43.0612 153 -43.1355 154 -43.1355 155 -43.4723 156 -43.4723 157 -42.8757 158 -42.8757 159 -42.7382 160 -42.7382 161 -43.2621 162 -43.2621 163 -43.0424 164 -43.0424 165 -43.5478 166 -43.5478 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-------------------------------------------------------------------------------------- Alpha Z 1298.63018 1298.63018 1298.63018 Ewald 369349.13778367396.38626************ -0.00000 0.00000 374.38886 Hartree388522.61396387978.08848************ 0.00000 -0.00000 197.38316 E(xc) -5016.09686 -5024.06687 -5015.82868 -0.00000 0.00000 2.27031 Local ************************742807.80632 -0.00000 0.00000 -544.35413 n-local -1363.85846 -1383.65004 -1365.41851 -0.00000 0.00000 -6.12558 augment 309.14046 339.55757 312.12256 -0.00000 0.00000 -0.65304 Kinetic 20342.49445 20783.09534 20367.07301 0.00000 0.00000 -19.87936 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -23.59158 -27.61829 -22.83902 -0.00000 -0.00000 0.96653 ------------------------------------------------------------------------------------- Total 6.12091 -0.62517 5.58532 0.00000 0.00000 3.99677 in kB 1.84386 -0.18833 1.68252 0.00000 0.00000 1.20398 external pressure = 1.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are 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14.11514 -0.016912 0.003905 0.000785 2.82893 5.14683 2.03963 -0.011322 -0.017469 -0.042911 2.82893 10.90877 2.03963 -0.011322 0.017469 -0.042911 1.64000 12.92691 11.97834 -0.025033 -0.008554 -0.003203 1.64000 3.12869 11.97834 -0.025033 0.008554 -0.003203 1.36224 8.02780 3.66011 -0.049310 0.000000 -0.025501 7.64861 8.02780 5.04953 -0.014537 0.000000 -0.045925 2.83322 14.17286 4.02797 -0.004733 0.033630 -0.036674 2.83322 1.88274 4.02797 -0.004733 -0.033630 -0.036674 0.25220 0.00000 13.52255 -0.000670 0.000000 -0.031728 6.79913 0.00000 2.03546 -0.025767 0.000000 0.016264 5.70668 8.02780 11.87221 0.008841 0.000000 0.007563 6.50081 0.00000 14.93103 -0.007210 0.000000 -0.034087 0.73827 0.00000 1.08915 -0.037152 0.000000 0.008904 9.10618 8.02780 10.54820 -0.035825 0.000000 -0.023034 1.56771 6.21275 14.09803 -0.008721 0.016656 -0.050158 1.56771 9.84285 14.09803 -0.008721 -0.016656 -0.050158 5.70482 6.05064 1.50813 -0.017674 -0.020481 -0.008201 5.70482 10.00496 1.50813 -0.017674 0.020481 -0.008201 4.40905 14.28220 11.43702 -0.014912 -0.003022 -0.047396 4.40905 1.77340 11.43702 -0.014912 0.003022 -0.047396 ----------------------------------------------------------------------------------- total drift: 0.138133 0.000000 -0.214467 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.3307457959 eV energy without entropy= -1366.2903779714 energy(sigma->0) = -1366.31056188 d Force = 0.1540581E-01[-0.121E-02, 0.320E-01] d Energy = 0.1553439E-01-0.129E-03 d Force = 0.9045471E+02[ 0.905E+02, 0.904E+02] d Ewald = 0.9045468E+02 0.276E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7781057E-02 (-0.7074503E+00) number of electron 1119.9999859 magnetization augmentation part 69.9436191 magnetization free energy = -0.134413990200E+04 energy without entropy= -0.134409665934E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3189353E-01 (-0.2111282E-01) number of electron 1119.9999858 magnetization augmentation part 70.0844310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4305 0.4305 free energy = -0.134417179553E+04 energy without entropy= -0.134415970286E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5315245E-02 (-0.3219722E-01) number of electron 1119.9999860 magnetization augmentation part 69.8034941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5459 0.9319 0.1599 free energy = -0.134417711078E+04 energy without entropy= -0.134412600052E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.2028493E-01 (-0.1805392E-01) number of electron 1119.9999858 magnetization augmentation part 70.0122839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9122 1.5907 0.9993 0.1466 free energy = -0.134415682585E+04 energy without entropy= -0.134412629644E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.7146534E-03 (-0.3951263E-03) number of electron 1119.9999859 magnetization augmentation part 69.9271328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9466 1.9420 1.0167 0.6821 0.1455 free energy = -0.134415611119E+04 energy without entropy= -0.134411082279E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.7041171E-03 (-0.4541528E-03) number of electron 1119.9999859 magnetization augmentation part 69.9587739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8934 2.1157 0.9409 0.9409 0.1455 0.3241 free energy = -0.134415540708E+04 energy without entropy= -0.134411450761E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1100578E-03 (-0.2534824E-03) number of electron 1119.9999859 magnetization augmentation part 69.9721156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9196 2.3754 0.9351 0.9351 0.8447 0.1455 0.2818 free energy = -0.134415529702E+04 energy without entropy= -0.134411672450E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2336923E-04 (-0.3657361E-04) number of electron 1119.9999859 magnetization augmentation part 69.9721156 magnetization free energy = -0.134415527365E+04 energy without entropy= -0.134411459317E+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 -40.1384 2 -40.0694 3 -39.8822 4 -39.8822 5 -44.2804 6 -44.2804 7 -42.8607 8 -42.8607 9 -42.7433 10 -42.8800 11 -41.3462 12 -41.3462 13 -39.8848 14 -39.8848 15 -42.7371 16 -42.7371 17 -94.9617 18 -94.9617 19 -94.9426 20 -94.9426 21 -99.5124 22 -99.5124 23 -99.1330 24 -99.1330 25 -96.5414 26 -96.5414 27 -98.3666 28 -98.3666 29 -96.2939 30 -96.2939 31 -98.1354 32 -98.1354 33 -74.7354 34 -74.7354 35 -74.7484 36 -74.7484 37 -74.7150 38 -74.7150 39 -74.8951 40 -74.8951 41 -74.8651 42 -74.8651 43 -74.6948 44 -74.6948 45 -74.1536 46 -74.1536 47 -74.1588 48 -74.1588 49 -76.4163 50 -75.9136 51 -75.9136 52 -76.0331 53 -76.0331 54 -78.6627 55 -78.6627 56 -78.9780 57 -78.9780 58 -78.9555 59 -78.9555 60 -79.1357 61 -79.1357 62 -78.7871 63 -78.7871 64 -78.7902 65 -78.7902 66 -79.3399 67 -79.3399 68 -78.5778 69 -78.5778 70 -79.2259 71 -80.2295 72 -80.2295 73 -79.0890 74 -79.0890 75 -79.3919 76 -79.3919 77 -80.0082 78 -80.0082 79 -79.3465 80 -75.7974 81 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5.21859 13.87435 8.60109 0.041919 -0.015903 -0.027624 5.21859 2.18125 8.60109 0.041919 0.015903 -0.027624 5.62581 2.17446 17.24550 0.068801 0.003105 0.048157 5.62581 13.88114 17.24550 0.068801 -0.003105 0.048157 0.34980 10.25491 8.46922 -0.020258 -0.038080 0.045796 0.34980 5.80069 8.46922 -0.020258 0.038080 0.045796 9.24069 2.99576 13.95386 0.027965 -0.017031 -0.015127 9.24069 13.05984 13.95386 0.027965 0.017031 -0.015127 7.54425 3.01319 1.92480 -0.019006 0.039081 -0.001549 7.54425 13.04241 1.92480 -0.019006 -0.039081 -0.001549 6.38716 11.03753 11.84646 -0.011535 0.016414 -0.006021 6.38716 5.01807 11.84646 -0.011535 -0.016414 -0.006021 5.51238 0.00000 4.78404 -0.015859 0.000000 -0.055488 1.68612 0.00000 10.96591 0.007631 0.000000 -0.001074 4.30834 8.02780 14.58750 0.024732 0.000000 0.076534 4.26206 0.00000 19.69549 -0.022942 0.000000 0.005508 5.11377 0.00000 18.38659 -0.017646 0.000000 0.001571 3.38953 5.69333 19.29349 -0.056783 -0.083138 0.024953 3.38953 10.36227 19.29349 -0.056783 0.083138 0.024953 4.90359 6.19092 18.99579 -0.014366 0.031796 0.025147 4.90359 9.86468 18.99579 -0.014366 -0.031796 0.025147 8.06507 2.40377 19.07189 0.032589 0.060330 -0.052393 8.06507 13.65183 19.07189 0.032589 -0.060330 -0.052393 9.55428 1.80271 18.88773 0.064203 -0.023193 0.017373 9.55428 14.25289 18.88773 0.064203 0.023193 0.017373 1.59557 8.02780 6.07054 -0.024592 0.000000 -0.001247 0.85555 8.02780 7.45331 -0.069557 0.000000 0.022781 6.90561 10.50275 2.90852 -0.095146 -0.013051 -0.070028 6.90561 5.55285 2.90852 -0.095146 0.013051 -0.070028 7.75019 9.94207 4.16807 -0.048022 -0.012252 -0.000962 7.75019 6.11353 4.16807 -0.048022 0.012252 -0.000962 2.51259 13.75086 6.40389 0.064321 -0.008402 -0.107618 2.51259 2.30474 6.40389 0.064321 0.008402 -0.107618 1.17493 14.33592 6.99027 -0.040794 0.053012 -0.042370 1.17493 1.71968 6.99027 -0.040794 -0.053012 -0.042370 7.64483 10.21175 6.86308 0.042124 -0.011252 -0.006989 7.64483 5.84385 6.86308 0.042124 0.011252 -0.006989 6.14189 9.69456 6.90119 0.018117 -0.020012 -0.021145 6.14189 6.36104 6.90119 0.018117 0.020012 -0.021145 0.78957 10.03840 3.95915 -0.030662 -0.037252 0.005760 0.78957 6.01720 3.95915 -0.030662 0.037252 0.005760 1.32376 11.18996 4.86276 0.013490 0.019937 0.124057 1.32376 4.86564 4.86276 0.013490 -0.019937 0.124057 2.54122 8.02780 1.98544 0.046107 0.000000 -0.052341 3.84265 8.02780 1.05573 -0.017860 0.000000 0.016985 0.39732 0.00000 15.89689 -0.034158 0.000000 -0.029922 5.51226 8.02780 9.83941 0.008244 0.000000 0.011432 9.22928 0.00000 17.26428 -0.069969 0.000000 0.011049 6.40960 8.02780 8.56547 -0.063077 0.000000 0.014115 6.24510 0.00000 6.29896 0.018478 0.000000 -0.025643 1.05190 0.00000 9.65143 0.007439 0.000000 -0.005318 5.00750 8.02780 16.15523 -0.019232 0.000000 -0.063114 9.23846 8.02780 19.58763 -0.040448 0.000000 0.050253 5.72573 0.00000 7.76485 0.002265 0.000000 -0.001544 1.57301 0.00000 8.17920 -0.043008 0.000000 -0.026320 4.49665 8.02780 17.63859 -0.068591 0.000000 0.032303 0.37776 8.02780 18.21447 -0.042031 0.000000 0.039364 5.65686 2.44709 12.86108 0.001753 0.014852 0.019681 5.65686 13.60851 12.86108 0.001753 -0.014852 0.019681 1.52689 2.60314 2.81356 0.079986 -0.002249 0.015059 1.52689 13.45246 2.81356 0.079986 0.002249 0.015059 0.34107 10.47177 12.79546 0.019717 -0.033942 0.043375 0.34107 5.58383 12.79546 0.019717 0.033942 0.043375 6.46958 1.91588 14.11937 -0.022804 -0.016481 0.005644 6.46958 14.13972 14.11937 -0.022804 0.016481 0.005644 0.61963 2.08502 1.65059 -0.008665 -0.007771 -0.056384 0.61963 13.97058 1.65059 -0.008665 0.007771 -0.056384 9.04121 9.98596 11.58991 -0.026451 -0.029161 -0.028178 9.04121 6.06964 11.58991 -0.026451 0.029161 -0.028178 1.29926 5.75844 16.29245 0.063675 0.032998 -0.093117 1.29926 10.29716 16.29245 0.063675 -0.032998 -0.093117 4.71328 13.90023 9.46622 -0.022862 -0.002838 0.051970 4.71328 2.15537 9.46622 -0.022862 0.002838 0.051970 9.54649 6.28599 16.86442 0.000395 0.043598 0.008677 9.54649 9.76961 16.86442 0.000395 -0.043598 0.008677 6.08162 14.29381 8.85328 -0.017507 0.000133 0.020650 6.08162 1.76179 8.85328 -0.017507 -0.000133 0.020650 6.43257 2.20389 16.70414 0.051226 -0.038263 -0.021721 6.43257 13.85171 16.70414 0.051226 0.038263 -0.021721 9.19125 10.19706 9.08481 0.052764 0.034586 -0.042735 9.19125 5.85854 9.08481 0.052764 -0.034586 -0.042735 4.92641 1.69288 16.75653 -0.018913 -0.048209 -0.045279 4.92641 14.36272 16.75653 -0.018913 0.048209 -0.045279 1.07156 9.73754 8.90867 -0.004737 0.031542 -0.027081 1.07156 6.31806 8.90867 -0.004737 -0.031542 -0.027081 9.29258 2.01522 13.85368 -0.005758 0.007932 0.001379 9.29258 14.04038 13.85368 -0.005758 -0.007932 0.001379 7.43903 2.02424 1.83690 0.009501 -0.042463 0.019380 7.43903 14.03136 1.83690 0.009501 0.042463 0.019380 6.27697 10.05897 11.93236 -0.016495 -0.029215 0.009124 6.27697 5.99663 11.93236 -0.016495 0.029215 0.009124 0.07286 3.16725 14.84374 -0.004183 -0.004417 -0.011914 0.07286 12.88835 14.84374 -0.004183 0.004417 -0.011914 7.26014 3.40462 1.07825 -0.050015 0.102279 0.023776 7.26014 12.65098 1.07825 -0.050015 -0.102279 0.023776 6.02197 11.24442 10.96234 -0.003869 0.018564 0.008391 6.02197 4.81118 10.96234 -0.003869 -0.018564 0.008391 5.89866 0.00000 3.86807 0.012413 0.000000 0.000944 1.22859 0.00000 11.85798 0.030348 0.000000 0.066134 4.66368 8.02780 13.66968 0.034676 0.000000 -0.032092 4.53656 0.00000 4.70058 0.031213 0.000000 -0.001213 2.66080 0.00000 11.08011 0.007754 0.000000 0.029682 3.32930 8.02780 14.54985 -0.033045 0.000000 -0.012791 8.07774 8.02780 1.88945 0.052826 0.000000 -0.063248 4.66331 8.02780 4.12980 -0.027342 0.000000 -0.010266 5.63399 12.98360 4.30188 -0.009704 0.000097 -0.001612 5.63399 3.07200 4.30188 -0.009704 -0.000097 -0.001612 0.06131 0.00000 4.17896 0.037762 0.000000 0.004844 7.11416 0.00000 11.85281 -0.002494 0.000000 0.021454 8.43983 8.02780 14.14134 0.023634 0.000000 -0.026701 3.47045 0.00000 14.11714 -0.023998 0.000000 0.019135 3.69164 0.00000 1.63941 -0.084429 0.000000 -0.038584 2.46949 8.02780 11.74002 -0.034868 0.000000 0.050347 4.41845 4.95091 14.11581 -0.014306 -0.005735 0.001941 4.41845 11.10469 14.11581 -0.014306 0.005735 0.001941 2.82633 5.14904 2.04071 -0.010735 -0.016984 -0.044216 2.82633 10.90656 2.04071 -0.010735 0.016984 -0.044216 1.63983 12.92436 11.97876 -0.026902 -0.005931 -0.002414 1.63983 3.13124 11.97876 -0.026902 0.005931 -0.002414 1.35870 8.02780 3.65548 -0.047549 0.000000 -0.025089 7.64529 8.02780 5.04964 -0.013358 0.000000 -0.052004 2.83349 14.17075 4.02306 -0.005437 0.034858 -0.036521 2.83349 1.88485 4.02306 -0.005437 -0.034858 -0.036521 0.25172 0.00000 13.51994 -0.006320 0.000000 -0.017414 6.79726 0.00000 2.03231 -0.027317 0.000000 0.012528 5.70692 8.02780 11.87154 0.007384 0.000000 0.002512 6.49987 0.00000 14.93155 -0.006508 0.000000 -0.037951 0.73376 0.00000 1.09349 -0.032024 0.000000 0.002182 9.10411 8.02780 10.54551 -0.035139 0.000000 -0.023209 1.56712 6.21166 14.09602 -0.004117 0.019439 -0.045403 1.56712 9.84394 14.09602 -0.004117 -0.019439 -0.045403 5.70588 6.04711 1.50488 -0.022092 -0.019727 -0.006722 5.70588 10.00849 1.50488 -0.022092 0.019727 -0.006722 4.40784 14.28310 11.43657 -0.011821 -0.008293 -0.050594 4.40784 1.77250 11.43657 -0.011821 0.008293 -0.050594 ----------------------------------------------------------------------------------- total drift: 0.160471 0.000000 -0.118279 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.3548988731 eV energy without entropy= -1366.3142183991 energy(sigma->0) = -1366.33455864 d Force = 0.2400481E-01[ 0.150E-01, 0.330E-01] d Energy = 0.2415308E-01-0.148E-03 d Force = 0.9174906E+02[ 0.918E+02, 0.917E+02] d Ewald = 0.9174912E+02-0.629E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024153 1 .order -0.024005 -0.033003 -0.015006 (g-gl).g = 0.135E+00 g.g = 0.127E+00 gl.gl = 0.118E+00 g(Force) = 0.127E+00 g(Stress)= 0.000E+00 ortho =-0.268E-02 gamma = 1.13814 trial = 0.26663 opt step = 0.48895 (harmonic = 0.48895) maximal distance =0.01413945 next E = -1366.361007 (d E = -0.03026) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5711343E-02 (-0.4923520E+00) number of electron 1119.9999865 magnetization augmentation part 69.9431641 magnetization free energy = -0.134414958567E+04 energy without entropy= -0.134410824045E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1716994E-01 (-0.1387873E-01) number of electron 1119.9999864 magnetization augmentation part 70.0377684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4991 0.4991 free energy = -0.134416675562E+04 energy without entropy= -0.134414429151E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1636254E-01 (-0.2829379E-01) number of electron 1119.9999866 magnetization augmentation part 69.7897595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5363 0.9309 0.1417 free energy = -0.134418311816E+04 energy without entropy= -0.134413251689E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2212334E-01 (-0.1709520E-01) number of electron 1119.9999865 magnetization augmentation part 69.9744635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6608 0.9248 0.9248 0.1329 free energy = -0.134416099482E+04 energy without entropy= -0.134412507761E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.3492230E-03 (-0.2095157E-02) number of electron 1119.9999865 magnetization augmentation part 69.9695114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8481 1.9387 1.0004 0.1335 0.3197 free energy = -0.134416134404E+04 energy without entropy= -0.134412410111E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.9012890E-03 (-0.5068477E-03) number of electron 1119.9999865 magnetization augmentation part 69.9509889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9070 2.1005 0.9831 0.9831 0.1336 0.3345 free energy = -0.134416044275E+04 energy without entropy= -0.134412036543E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.4547808E-05 (-0.5954897E-04) number of electron 1119.9999865 magnetization augmentation part 69.9509889 magnetization free energy = -0.134416043820E+04 energy without entropy= -0.134412109448E+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 -40.1373 2 -40.0747 3 -39.8885 4 -39.8885 5 -44.2730 6 -44.2730 7 -42.8513 8 -42.8513 9 -42.7423 10 -42.8740 11 -41.3451 12 -41.3451 13 -39.8751 14 -39.8751 15 -42.7260 16 -42.7260 17 -94.9597 18 -94.9597 19 -94.9459 20 -94.9459 21 -99.5140 22 -99.5140 23 -99.1324 24 -99.1324 25 -96.5447 26 -96.5447 27 -98.3567 28 -98.3567 29 -96.3031 30 -96.3031 31 -98.1297 32 -98.1297 33 -74.7292 34 -74.7292 35 -74.7411 36 -74.7411 37 -74.6835 38 -74.6835 39 -74.8871 40 -74.8871 41 -74.8685 42 -74.8685 43 -74.7132 44 -74.7132 45 -74.1684 46 -74.1684 47 -74.1596 48 -74.1596 49 -76.4173 50 -75.9170 51 -75.9170 52 -76.0247 53 -76.0247 54 -78.6569 55 -78.6569 56 -78.9808 57 -78.9808 58 -78.9555 59 -78.9555 60 -79.1434 61 -79.1434 62 -78.7928 63 -78.7928 64 -78.7857 65 -78.7857 66 -79.3289 67 -79.3289 68 -78.5824 69 -78.5824 70 -79.2239 71 -80.2300 72 -80.2300 73 -79.0853 74 -79.0853 75 -79.3830 76 -79.3830 77 -80.0084 78 -80.0084 79 -79.3516 80 -75.8006 81 -75.8006 82 -77.7367 83 -77.7367 84 -75.9884 85 -75.9884 86 -77.9209 87 -77.9209 88 -75.9901 89 -75.9901 90 -77.9132 91 -77.9132 92 -76.2064 93 -76.2064 94 -78.0904 95 -78.0904 96 -75.9748 97 -75.9748 98 -77.9133 99 -77.9133 100 -75.9642 101 -75.9642 102 -77.8491 103 -77.8491 104 -76.3144 105 -76.3144 106 -77.7506 107 -77.7506 108 -75.7562 109 -75.7562 110 -77.3710 111 -77.3710 112 -76.5666 113 -78.5306 114 -78.8234 115 -78.1375 116 -76.1853 117 -76.5666 118 -77.4181 119 -77.4181 120 -80.1363 121 -80.1363 122 -77.5408 123 -77.5408 124 -76.2328 125 -76.2328 126 -78.1777 127 -78.1777 128 -76.6025 129 -76.6025 130 -78.8857 131 -78.8857 132 -77.1128 133 -77.1128 134 -80.6630 135 -80.6630 136 -77.7460 137 -77.7460 138 -79.6109 139 -77.8242 140 -77.1955 141 -40.2384 142 -40.3529 143 -39.7666 144 -39.7666 145 -38.9385 146 -38.9385 147 -39.7288 148 -39.7288 149 -39.1293 150 -39.1293 151 -43.0555 152 -43.0339 153 -43.1238 154 -43.1238 155 -43.5240 156 -43.5240 157 -42.8282 158 -42.8282 159 -42.7241 160 -42.7241 161 -43.2412 162 -43.2412 163 -43.0082 164 -43.0082 165 -43.5456 166 -43.5456 167 -42.8364 168 -42.8364 169 -43.1186 170 -43.1746 171 -40.4375 172 -41.5369 173 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10.19739 9.08476 0.036692 0.036036 -0.032688 9.19184 5.85821 9.08476 0.036692 -0.036036 -0.032688 4.92730 1.69204 16.75496 0.025735 -0.020673 -0.014442 4.92730 14.36356 16.75496 0.025735 0.020673 -0.014442 1.07141 9.73885 8.90737 0.007150 0.027575 -0.023777 1.07141 6.31675 8.90737 0.007150 -0.027575 -0.023777 9.29128 2.01481 13.85415 -0.003776 -0.003323 -0.003201 9.29128 14.04079 13.85415 -0.003776 0.003323 -0.003201 7.43641 2.02563 1.83262 0.019891 -0.007515 0.032693 7.43641 14.02997 1.83262 0.019891 0.007515 0.032693 6.27594 10.05900 11.93273 -0.011663 -0.002826 0.007287 6.27594 5.99660 11.93273 -0.011663 0.002826 0.007287 0.07335 3.16714 14.84441 -0.023546 -0.014779 -0.060858 0.07335 12.88846 14.84441 -0.023546 0.014779 -0.060858 7.25926 3.41105 1.08104 -0.038599 0.086298 0.062146 7.25926 12.64455 1.08104 -0.038599 -0.086298 0.062146 6.02230 11.24493 10.96334 -0.013401 0.027756 -0.024145 6.02230 4.81067 10.96334 -0.013401 -0.027756 -0.024145 5.89835 0.00000 3.86749 0.031056 0.000000 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0.016441 -0.041532 1.63969 12.92223 11.97911 -0.026940 -0.005606 -0.002309 1.63969 3.13337 11.97911 -0.026940 0.005606 -0.002309 1.35574 8.02780 3.65163 -0.046554 0.000000 -0.027986 7.64252 8.02780 5.04973 -0.012775 0.000000 -0.057174 2.83371 14.16898 4.01896 -0.005273 0.035117 -0.038345 2.83371 1.88662 4.01896 -0.005273 -0.035117 -0.038345 0.25133 0.00000 13.51775 -0.010505 0.000000 -0.006692 6.79571 0.00000 2.02968 -0.028673 0.000000 0.010573 5.70711 8.02780 11.87097 0.006243 0.000000 -0.000238 6.49909 0.00000 14.93198 -0.006480 0.000000 -0.040320 0.73001 0.00000 1.09711 -0.027295 0.000000 -0.001722 9.10238 8.02780 10.54326 -0.034291 0.000000 -0.023578 1.56664 6.21074 14.09435 0.000555 0.021181 -0.042476 1.56664 9.84486 14.09435 0.000555 -0.021181 -0.042476 5.70677 6.04417 1.50217 -0.023130 -0.021028 -0.005805 5.70677 10.01143 1.50217 -0.023130 0.021028 -0.005805 4.40684 14.28385 11.43621 -0.009511 -0.011772 -0.053094 4.40684 1.77175 11.43621 -0.009511 0.011772 -0.053094 ----------------------------------------------------------------------------------- total drift: -0.004935 0.000000 -0.282344 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.3608609590 eV energy without entropy= -1366.3215172325 energy(sigma->0) = -1366.34118910 d Force = 0.5877976E-02[-0.756E-03, 0.125E-01] d Energy = 0.5962086E-02-0.841E-04 d Force = 0.7653037E+02[ 0.765E+02, 0.765E+02] d Ewald = 0.7653041E+02-0.432E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8428057E-02 (-0.3820770E+00) number of electron 1119.9999872 magnetization augmentation part 69.9347337 magnetization free energy = -0.134416887081E+04 energy without entropy= -0.134412817708E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1211489E-01 (-0.1435055E-01) number of electron 1119.9999872 magnetization augmentation part 69.9811251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6348 0.6348 free energy = -0.134418098570E+04 energy without entropy= -0.134414788287E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.5985928E-02 (-0.7594781E-02) number of electron 1119.9999873 magnetization augmentation part 69.8225076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5057 0.8439 0.1675 free energy = -0.134418697163E+04 energy without entropy= -0.134413581912E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.7719926E-02 (-0.5400091E-02) number of electron 1119.9999872 magnetization augmentation part 69.9902168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5617 1.0658 0.4932 0.1262 free energy = -0.134417925171E+04 energy without entropy= -0.134414911377E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1830794E-02 (-0.1163075E-02) number of electron 1119.9999873 magnetization augmentation part 69.9460146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8218 1.8405 0.9814 0.3389 0.1265 free energy = -0.134417742091E+04 energy without entropy= -0.134413840257E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2776513E-03 (-0.8077847E-03) number of electron 1119.9999872 magnetization augmentation part 69.9380386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9030 2.1981 0.9378 0.9378 0.3148 0.1266 free energy = -0.134417714326E+04 energy without entropy= -0.134413699071E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.9156502E-04 (-0.1482305E-03) number of electron 1119.9999873 magnetization augmentation part 69.9401427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9263 2.2927 1.0209 1.0209 0.7828 0.1266 0.3139 free energy = -0.134417705169E+04 energy without entropy= -0.134413715560E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5835420E-05 (-0.7309551E-05) number of electron 1119.9999873 magnetization augmentation part 69.9401427 magnetization free energy = -0.134417705753E+04 energy without entropy= -0.134413731194E+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 -40.1426 2 -40.0704 3 -39.8866 4 -39.8866 5 -44.2664 6 -44.2664 7 -42.8572 8 -42.8572 9 -42.7485 10 -42.8793 11 -41.3464 12 -41.3464 13 -39.8821 14 -39.8821 15 -42.7263 16 -42.7263 17 -94.9612 18 -94.9612 19 -94.9403 20 -94.9403 21 -99.5200 22 -99.5200 23 -99.1378 24 -99.1378 25 -96.5505 26 -96.5505 27 -98.3557 28 -98.3557 29 -96.3109 30 -96.3109 31 -98.1303 32 -98.1303 33 -74.7213 34 -74.7213 35 -74.7366 36 -74.7366 37 -74.7034 38 -74.7034 39 -74.8961 40 -74.8961 41 -74.8669 42 -74.8669 43 -74.7019 44 -74.7019 45 -74.1546 46 -74.1546 47 -74.1570 48 -74.1570 49 -76.4059 50 -75.9182 51 -75.9182 52 -76.0173 53 -76.0173 54 -78.6668 55 -78.6668 56 -78.9886 57 -78.9886 58 -78.9603 59 -78.9603 60 -79.1460 61 -79.1460 62 -78.7955 63 -78.7955 64 -78.7920 65 -78.7920 66 -79.3333 67 -79.3333 68 -78.5837 69 -78.5837 70 -79.2298 71 -80.2208 72 -80.2208 73 -79.0857 74 -79.0857 75 -79.3818 76 -79.3818 77 -80.0054 78 -80.0054 79 -79.3556 80 -75.8127 81 -75.8127 82 -77.7469 83 -77.7469 84 -76.0055 85 -76.0055 86 -77.9177 87 -77.9177 88 -75.9975 89 -75.9975 90 -77.9186 91 -77.9186 92 -76.2028 93 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0.013374 0.055241 5.62863 2.17252 17.24596 0.010819 -0.046848 -0.030245 5.62863 13.88308 17.24596 0.010819 0.046848 -0.030245 0.34886 10.25602 8.46851 0.025454 -0.015729 -0.031119 0.34886 5.79958 8.46851 0.025454 0.015729 -0.031119 9.24241 2.99510 13.95258 0.031756 0.007745 0.038974 9.24241 13.06050 13.95258 0.031756 -0.007745 0.038974 7.54353 3.01622 1.92608 -0.038092 -0.015275 -0.024240 7.54353 13.03938 1.92608 -0.038092 0.015275 -0.024240 6.38489 11.03859 11.84857 -0.012492 -0.023924 0.017818 6.38489 5.01701 11.84857 -0.012492 0.023924 0.017818 5.51246 0.00000 4.78073 0.028161 0.000000 0.018330 1.68794 0.00000 10.96647 -0.001866 0.000000 0.009785 4.30918 8.02780 14.58465 0.015150 0.000000 0.031737 4.25826 0.00000 19.69762 -0.035556 0.000000 0.002317 5.10685 0.00000 18.38751 -0.044915 0.000000 0.010377 3.38282 5.68538 19.29406 -0.026535 -0.081731 -0.021547 3.38282 10.37022 19.29406 -0.026535 0.081731 -0.021547 4.89745 6.18671 19.00681 -0.031992 0.015100 -0.007618 4.89745 9.86889 19.00681 -0.031992 -0.015100 -0.007618 8.06929 2.41418 19.07714 -0.056460 0.077559 0.016403 8.06929 13.64142 19.07714 -0.056460 -0.077559 0.016403 9.55513 1.80840 18.89055 0.005667 0.000934 -0.023135 9.55513 14.24720 18.89055 0.005667 -0.000934 -0.023135 1.59127 8.02780 6.07231 -0.021466 0.000000 0.034855 0.85227 8.02780 7.45732 -0.008448 0.000000 -0.003433 6.90688 10.50409 2.90189 -0.014796 0.014779 -0.003452 6.90688 5.55151 2.90189 -0.014796 -0.014779 -0.003452 7.74997 9.94005 4.16125 -0.034907 -0.058217 0.048495 7.74997 6.11555 4.16125 -0.034907 0.058217 0.048495 2.51522 13.74734 6.39919 -0.013602 0.006876 0.025195 2.51522 2.30826 6.39919 -0.013602 -0.006876 0.025195 1.17776 14.33814 6.98836 0.036778 0.003084 -0.017271 1.17776 1.71746 6.98836 0.036778 -0.003084 -0.017271 7.64835 10.21092 6.86626 0.006306 -0.006329 0.013801 7.64835 5.84468 6.86626 0.006306 0.006329 0.013801 6.14459 9.69243 6.89867 0.053789 0.010199 0.003756 6.14459 6.36317 6.89867 0.053789 -0.010199 0.003756 0.77980 10.04037 3.95928 -0.022565 -0.001233 0.002809 0.77980 6.01523 3.95928 -0.022565 0.001233 0.002809 1.32604 11.18792 4.86619 -0.056742 -0.001584 -0.008102 1.32604 4.86768 4.86619 -0.056742 0.001584 -0.008102 2.54205 8.02780 1.97858 0.058907 0.000000 -0.064970 3.84409 8.02780 1.04746 0.010657 0.000000 0.028513 0.39249 0.00000 15.89615 -0.023995 0.000000 0.058604 5.51010 8.02780 9.83902 -0.008009 0.000000 -0.034441 9.22275 0.00000 17.26499 -0.004152 0.000000 -0.008850 6.40860 8.02780 8.56907 -0.002217 0.000000 -0.020868 6.24974 0.00000 6.30072 0.007330 0.000000 -0.013507 1.05443 0.00000 9.65071 0.022678 0.000000 0.026008 5.00627 8.02780 16.15462 0.018990 0.000000 0.025017 9.23159 8.02780 19.59828 -0.035513 0.000000 0.027049 5.72670 0.00000 7.76650 0.007715 0.000000 -0.011482 1.57237 0.00000 8.17752 0.023930 0.000000 -0.050193 4.49452 8.02780 17.63959 0.024777 0.000000 -0.016879 0.37373 8.02780 18.22472 -0.030740 0.000000 0.047953 5.65688 2.44870 12.85965 0.009611 0.017613 0.024138 5.65688 13.60690 12.85965 0.009611 -0.017613 0.024138 1.53036 2.60949 2.80328 0.032813 0.006212 -0.016933 1.53036 13.44611 2.80328 0.032813 -0.006212 -0.016933 0.33907 10.46786 12.79361 0.002330 -0.017962 0.022374 0.33907 5.58774 12.79361 0.002330 0.017962 0.022374 6.46756 1.91385 14.11812 -0.022601 0.003344 -0.006707 6.46756 14.14175 14.11812 -0.022601 -0.003344 -0.006707 0.61433 2.09036 1.64723 -0.012634 -0.041136 -0.076802 0.61433 13.96524 1.64723 -0.012634 0.041136 -0.076802 9.03736 9.98520 11.58792 -0.029747 -0.028695 -0.030818 9.03736 6.07040 11.58792 -0.029747 0.028695 -0.030818 1.30155 5.76025 16.28930 0.005072 0.050101 0.013227 1.30155 10.29535 16.28930 0.005072 -0.050101 0.013227 4.71254 13.90223 9.46751 0.018188 -0.011295 -0.024893 4.71254 2.15337 9.46751 0.018188 0.011295 -0.024893 9.54936 6.28800 16.86589 0.016573 0.041530 0.016933 9.54936 9.76760 16.86589 0.016573 -0.041530 0.016933 6.08073 14.29344 8.85367 0.024455 0.011075 0.023770 6.08073 1.76216 8.85367 0.024455 -0.011075 0.023770 6.43633 2.20094 16.70451 0.024928 -0.035329 0.006627 6.43633 13.85466 16.70451 0.024928 0.035329 0.006627 9.19285 10.19819 9.08423 -0.015957 0.029490 0.012417 9.19285 5.85741 9.08423 -0.015957 -0.029490 0.012417 4.92837 1.69108 16.75351 0.051566 -0.000823 0.010185 4.92837 14.36452 16.75351 0.051566 0.000823 0.010185 1.07141 9.74028 8.90599 0.030083 0.004276 -0.004618 1.07141 6.31532 8.90599 0.030083 -0.004276 -0.004618 9.29021 2.01443 13.85447 -0.001123 -0.002834 -0.003968 9.29021 14.04117 13.85447 -0.001123 0.002834 -0.003968 7.43466 2.02660 1.82977 0.022304 0.030295 0.030103 7.43466 14.02900 1.82977 0.022304 -0.030295 0.030103 6.27497 10.05899 11.93312 -0.010633 0.007782 0.005523 6.27497 5.99661 11.93312 -0.010633 -0.007782 0.005523 0.07338 3.16684 14.84402 -0.014333 -0.012654 -0.041813 0.07338 12.88876 14.84402 -0.014333 0.012654 -0.041813 7.25799 3.41735 1.08415 -0.049198 0.087987 0.037633 7.25799 12.63825 1.08415 -0.049198 -0.087987 0.037633 6.02236 11.24575 10.96375 -0.008305 0.022165 -0.006546 6.02236 4.80985 10.96375 -0.008305 -0.022165 -0.006546 5.89857 0.00000 3.86637 0.034159 0.000000 -0.057968 1.23047 0.00000 11.85868 0.028072 0.000000 0.055535 4.66419 8.02780 13.66538 0.027724 0.000000 0.013265 4.53820 0.00000 4.69745 -0.035196 0.000000 -0.007939 2.66220 0.00000 11.08173 0.021806 0.000000 0.025740 3.32996 8.02780 14.54577 -0.023634 0.000000 -0.003524 8.07216 8.02780 1.88348 0.051868 0.000000 -0.056381 4.65998 8.02780 4.12605 -0.024851 0.000000 -0.001398 5.63383 12.98841 4.30150 -0.005806 -0.005260 0.005088 5.63383 3.06719 4.30150 -0.005806 0.005260 0.005088 0.06745 0.00000 4.18262 0.031135 0.000000 -0.003379 7.11193 0.00000 11.85064 0.001868 0.000000 0.021077 8.44285 8.02780 14.14315 0.022213 0.000000 -0.019080 3.46855 0.00000 14.11678 -0.020657 0.000000 0.018000 3.69034 0.00000 1.62686 -0.083520 0.000000 -0.038326 2.46502 8.02780 11.73972 -0.034495 0.000000 0.036829 4.41944 4.95339 14.11688 -0.012019 -0.007824 0.004176 4.41944 11.10221 14.11688 -0.012019 0.007824 0.004176 2.82241 5.15208 2.04170 -0.003135 -0.015888 -0.040717 2.82241 10.90352 2.04170 -0.003135 0.015888 -0.040717 1.63917 12.92048 11.97935 -0.025751 -0.002250 -0.005069 1.63917 3.13512 11.97935 -0.025751 0.002250 -0.005069 1.35274 8.02780 3.64820 -0.042925 0.000000 -0.029324 7.64018 8.02780 5.04895 -0.013069 0.000000 -0.059050 2.83381 14.16813 4.01519 -0.008700 0.032404 -0.039601 2.83381 1.88747 4.01519 -0.008700 -0.032404 -0.039601 0.25086 0.00000 13.51595 -0.011990 0.000000 0.001184 6.79407 0.00000 2.02779 -0.029567 0.000000 0.010279 5.70736 8.02780 11.87053 0.002771 0.000000 0.002105 6.49838 0.00000 14.93172 -0.005157 0.000000 -0.040816 0.72667 0.00000 1.09991 -0.024564 0.000000 -0.005063 9.10052 8.02780 10.54116 -0.033022 0.000000 -0.021666 1.56626 6.21034 14.09240 0.000879 0.019748 -0.035586 1.56626 9.84526 14.09240 0.000879 -0.019748 -0.035586 5.70711 6.04155 1.49996 -0.021293 -0.020869 -0.000326 5.70711 10.01405 1.49996 -0.021293 0.020869 -0.000326 4.40592 14.28426 11.43512 -0.007211 -0.013872 -0.048998 4.40592 1.77134 11.43512 -0.007211 0.013872 -0.048998 ----------------------------------------------------------------------------------- total drift: -0.031175 0.000000 -0.338067 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.3769469386 eV energy without entropy= -1366.3372013492 energy(sigma->0) = -1366.35707414 d Force = 0.1610765E-01[ 0.104E-01, 0.218E-01] d Energy = 0.1608598E-01 0.217E-04 d Force = 0.9657946E+02[ 0.966E+02, 0.966E+02] d Ewald = 0.9657946E+02 0.218E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016086 1 .order -0.016108 -0.021779 -0.010436 (g-gl).g = 0.707E-01 g.g = 0.719E-01 gl.gl = 0.127E+00 g(Force) = 0.719E-01 g(Stress)= 0.000E+00 ortho =-0.340E-02 gamma = 0.55716 trial = 0.31109 opt step = 0.59732 (harmonic = 0.59732) maximal distance =0.01211084 next E = -1366.381770 (d E = -0.02091) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1475795E-02 (-0.3233636E+00) number of electron 1119.9999881 magnetization augmentation part 69.9222409 magnetization free energy = -0.134417557590E+04 energy without entropy= -0.134413463485E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1080729E-01 (-0.1223278E-01) number of electron 1119.9999881 magnetization augmentation part 69.9749053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5984 0.5984 free energy = -0.134418638319E+04 energy without entropy= -0.134415439861E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.7356112E-02 (-0.9612134E-02) number of electron 1119.9999881 magnetization augmentation part 69.8025913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4974 0.8412 0.1537 free energy = -0.134419373930E+04 energy without entropy= -0.134414230764E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.9694108E-02 (-0.7438946E-02) number of electron 1119.9999880 magnetization augmentation part 69.9677238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5564 1.0737 0.4698 0.1257 free energy = -0.134418404519E+04 energy without entropy= -0.134415134701E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1304490E-02 (-0.1285859E-02) number of electron 1119.9999881 magnetization augmentation part 69.9359018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8104 1.7888 0.9869 0.3395 0.1264 free energy = -0.134418274070E+04 energy without entropy= -0.134414390637E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2048042E-03 (-0.6066529E-03) number of electron 1119.9999881 magnetization augmentation part 69.9251856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8983 2.1654 0.9418 0.9418 0.3161 0.1265 free energy = -0.134418253590E+04 energy without entropy= -0.134414203784E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.8034747E-04 (-0.1320103E-03) number of electron 1119.9999881 magnetization augmentation part 69.9290444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9116 2.2313 1.0197 1.0197 0.7574 0.1265 0.3147 free energy = -0.134418245555E+04 energy without entropy= -0.134414251152E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5612761E-05 (-0.7655423E-05) number of electron 1119.9999881 magnetization augmentation part 69.9290444 magnetization free energy = -0.134418246116E+04 energy without entropy= -0.134414260105E+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 -40.1486 2 -40.0658 3 -39.8848 4 -39.8848 5 -44.2604 6 -44.2604 7 -42.8642 8 -42.8642 9 -42.7552 10 -42.8853 11 -41.3482 12 -41.3482 13 -39.8898 14 -39.8898 15 -42.7278 16 -42.7278 17 -94.9650 18 -94.9650 19 -94.9352 20 -94.9352 21 -99.5268 22 -99.5268 23 -99.1433 24 -99.1433 25 -96.5571 26 -96.5571 27 -98.3559 28 -98.3559 29 -96.3184 30 -96.3184 31 -98.1317 32 -98.1317 33 -74.7147 34 -74.7147 35 -74.7310 36 -74.7310 37 -74.7234 38 -74.7234 39 -74.9058 40 -74.9058 41 -74.8661 42 -74.8661 43 -74.6931 44 -74.6931 45 -74.1429 46 -74.1429 47 -74.1567 48 -74.1567 49 -76.3938 50 -75.9197 51 -75.9197 52 -76.0108 53 -76.0108 54 -78.6768 55 -78.6768 56 -78.9972 57 -78.9972 58 -78.9658 59 -78.9658 60 -79.1496 61 -79.1496 62 -78.7989 63 -78.7989 64 -78.7986 65 -78.7986 66 -79.3387 67 -79.3387 68 -78.5858 69 -78.5858 70 -79.2364 71 -80.2126 72 -80.2126 73 -79.0868 74 -79.0868 75 -79.3819 76 -79.3819 77 -80.0027 78 -80.0027 79 -79.3587 80 -75.8235 81 -75.8235 82 -77.7572 83 -77.7572 84 -76.0215 85 -76.0215 86 -77.9158 87 -77.9158 88 -76.0051 89 -76.0051 90 -77.9249 91 -77.9249 92 -76.2001 93 -76.2001 94 -78.1056 95 -78.1056 96 -75.9522 97 -75.9522 98 -77.9288 99 -77.9288 100 -75.9835 101 -75.9835 102 -77.8416 103 -77.8416 104 -76.3207 105 -76.3207 106 -77.7288 107 -77.7288 108 -75.7902 109 -75.7902 110 -77.3497 111 -77.3497 112 -76.5765 113 -78.5318 114 -78.8401 115 -78.1446 116 -76.1907 117 -76.5680 118 -77.4261 119 -77.4261 120 -80.1264 121 -80.1264 122 -77.5370 123 -77.5370 124 -76.2381 125 -76.2381 126 -78.1803 127 -78.1803 128 -76.5935 129 -76.5935 130 -78.9016 131 -78.9016 132 -77.1318 133 -77.1318 134 -80.6454 135 -80.6454 136 -77.7391 137 -77.7391 138 -79.6149 139 -77.8161 140 -77.2054 141 -40.2209 142 -40.3263 143 -39.7589 144 -39.7589 145 -38.9363 146 -38.9363 147 -39.7737 148 -39.7737 149 -39.0741 150 -39.0741 151 -43.0687 152 -43.0323 153 -43.0574 154 -43.0574 155 -43.5051 156 -43.5051 157 -42.7946 158 -42.7946 159 -42.6893 160 -42.6893 161 -43.2245 162 -43.2245 163 -43.0066 164 -43.0066 165 -43.5383 166 -43.5383 167 -42.7869 168 -42.7869 169 -43.1202 170 -43.1873 171 -40.4226 172 -41.5331 173 -40.3897 174 -42.6077 175 -42.3523 176 -40.7066 177 -39.7729 178 -40.3871 179 -42.7854 180 -42.5327 181 -40.1157 182 -40.4548 183 -40.8128 184 -40.8128 185 -43.0947 186 -43.0947 187 -40.4535 188 -40.4535 189 -40.7024 190 -40.7024 191 -43.2789 192 -43.2789 193 -41.2395 194 -41.2395 195 -39.8855 196 -39.8855 197 -41.1801 198 -41.1801 199 -39.8565 200 -39.8565 201 -41.8110 202 -41.8110 203 -40.4207 204 -40.4207 205 -42.5050 206 -42.5050 207 -40.1870 208 -40.1870 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11.58677 -0.026900 0.006734 -0.018963 1.30307 5.76123 16.28720 -0.057111 0.065252 0.120957 1.30307 10.29437 16.28720 -0.057111 -0.065252 0.120957 4.71234 13.90298 9.46794 0.022264 -0.014373 -0.036301 4.71234 2.15262 9.46794 0.022264 0.014373 -0.036301 9.55072 6.28908 16.86663 0.007598 0.047419 0.015417 9.55072 9.76652 16.86663 0.007598 -0.047419 0.015417 6.08068 14.29346 8.85407 0.009654 0.000852 0.015746 6.08068 1.76214 8.85407 0.009654 -0.000852 0.015746 6.43834 2.19948 16.70446 -0.011577 -0.035017 0.036274 6.43834 13.85612 16.70446 -0.011577 0.035017 0.036274 9.19379 10.19892 9.08374 -0.064426 0.023603 0.053959 9.19379 5.85668 9.08374 -0.064426 -0.023603 0.053959 4.92937 1.69019 16.75219 0.075149 0.017271 0.032599 4.92937 14.36541 16.75219 0.075149 -0.017271 0.032599 1.07141 9.74160 8.90472 0.051815 -0.017650 0.013106 1.07141 6.31400 8.90472 0.051815 0.017650 0.013106 9.28923 2.01409 13.85477 0.000993 -0.002905 -0.004904 9.28923 14.04151 13.85477 0.000993 0.002905 -0.004904 7.43305 2.02749 1.82715 0.024556 0.066054 0.027568 7.43305 14.02811 1.82715 0.024556 -0.066054 0.027568 6.27407 10.05898 11.93349 -0.009777 0.017461 0.003557 6.27407 5.99662 11.93349 -0.009777 -0.017461 0.003557 0.07340 3.16656 14.84366 -0.005895 -0.010747 -0.024446 0.07340 12.88904 14.84366 -0.005895 0.010747 -0.024446 7.25682 3.42316 1.08701 -0.058583 0.088552 0.016362 7.25682 12.63244 1.08701 -0.058583 -0.088552 0.016362 6.02242 11.24650 10.96414 -0.003510 0.017124 0.009236 6.02242 4.80910 10.96414 -0.003510 -0.017124 0.009236 5.89877 0.00000 3.86535 0.036968 0.000000 -0.071189 1.23140 0.00000 11.85962 0.034211 0.000000 0.028186 4.66477 8.02780 13.66318 0.010846 0.000000 0.077331 4.53875 0.00000 4.69615 -0.054800 0.000000 -0.011228 2.66287 0.00000 11.08263 0.028151 0.000000 0.020477 3.32970 8.02780 14.54403 0.017649 0.000000 0.005573 8.07032 8.02780 1.88063 0.054483 0.000000 -0.050668 4.65845 8.02780 4.12449 -0.027992 0.000000 -0.000761 5.63371 12.99033 4.30138 -0.003415 -0.004521 0.004694 5.63371 3.06527 4.30138 -0.003415 0.004521 0.004694 0.07018 0.00000 4.18412 0.034851 0.000000 0.000044 7.11104 0.00000 11.84993 0.002349 0.000000 0.020816 8.44426 8.02780 14.14370 0.018100 0.000000 -0.014545 3.46761 0.00000 14.11675 -0.018977 0.000000 0.019520 3.68915 0.00000 1.62151 -0.087276 0.000000 -0.039145 2.46290 8.02780 11.73995 -0.031093 0.000000 0.027326 4.41972 4.95431 14.11735 -0.009067 -0.008669 0.002905 4.41972 11.10129 14.11735 -0.009067 0.008669 0.002905 2.82080 5.15317 2.04177 -0.001512 -0.013581 -0.041520 2.82080 10.90243 2.04177 -0.001512 0.013581 -0.041520 1.63870 12.91888 11.97957 -0.022474 -0.000461 -0.006567 1.63870 3.13672 11.97957 -0.022474 0.000461 -0.006567 1.34998 8.02780 3.64505 -0.038917 0.000000 -0.031058 7.63802 8.02780 5.04823 -0.013592 0.000000 -0.060870 2.83390 14.16735 4.01173 -0.011891 0.030376 -0.039873 2.83390 1.88825 4.01173 -0.011891 -0.030376 -0.039873 0.25043 0.00000 13.51429 -0.013453 0.000000 0.007623 6.79256 0.00000 2.02605 -0.030172 0.000000 0.010241 5.70758 8.02780 11.87012 -0.000217 0.000000 0.003636 6.49773 0.00000 14.93147 -0.004093 0.000000 -0.041957 0.72360 0.00000 1.10248 -0.022270 0.000000 -0.007487 9.09880 8.02780 10.53922 -0.031648 0.000000 -0.020366 1.56592 6.20998 14.09061 0.000729 0.018451 -0.029704 1.56592 9.84562 14.09061 0.000729 -0.018451 -0.029704 5.70742 6.03915 1.49794 -0.019427 -0.020963 0.004345 5.70742 10.01645 1.49794 -0.019427 0.020963 0.004345 4.40506 14.28464 11.43413 -0.005401 -0.015773 -0.046278 4.40506 1.77096 11.43413 -0.005401 0.015773 -0.046278 ----------------------------------------------------------------------------------- total drift: -0.037496 0.000000 -0.304580 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.3818393273 eV energy without entropy= -1366.3419792166 energy(sigma->0) = -1366.36190927 d Force = 0.4928537E-02[ 0.255E-03, 0.960E-02] d Energy = 0.4892389E-02 0.361E-04 d Force = 0.8884500E+02[ 0.888E+02, 0.889E+02] d Ewald = 0.8884501E+02-0.115E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1223930E-01 (-0.3504731E+00) number of electron 1119.9999885 magnetization augmentation part 69.9367710 magnetization free energy = -0.134419469485E+04 energy without entropy= -0.134415567178E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.8923465E-02 (-0.9278349E-02) number of electron 1119.9999885 magnetization augmentation part 69.8952425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6830 0.6830 free energy = -0.134420361831E+04 energy without entropy= -0.134415841139E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.1019214E-01 (-0.6800803E-03) number of electron 1119.9999884 magnetization augmentation part 70.0364809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5207 0.8802 0.1611 free energy = -0.134421381046E+04 energy without entropy= -0.134419865553E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1140162E-01 (-0.2439796E-03) number of electron 1119.9999885 magnetization augmentation part 69.9369060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5528 0.8694 0.6226 0.1664 free energy = -0.134420240883E+04 energy without entropy= -0.134416323895E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1311959E-03 (-0.9315047E-03) number of electron 1119.9999884 magnetization augmentation part 69.9346285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8248 1.9171 0.9538 0.1666 0.2618 free energy = -0.134420254003E+04 energy without entropy= -0.134416328470E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1873576E-03 (-0.2890020E-03) number of electron 1119.9999885 magnetization augmentation part 69.9187785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8775 2.1547 0.8964 0.8964 0.1644 0.2756 free energy = -0.134420235267E+04 energy without entropy= -0.134416040236E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.8820744E-04 (-0.2294357E-04) number of electron 1119.9999885 magnetization augmentation part 69.9187785 magnetization free energy = -0.134420226447E+04 energy without entropy= -0.134416296722E+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 -40.1499 2 -40.0694 3 -39.8848 4 -39.8848 5 -44.2630 6 -44.2630 7 -42.8644 8 -42.8644 9 -42.7537 10 -42.8836 11 -41.3538 12 -41.3538 13 -39.8942 14 -39.8942 15 -42.7312 16 -42.7312 17 -94.9608 18 -94.9608 19 -94.9351 20 -94.9351 21 -99.5256 22 -99.5256 23 -99.1426 24 -99.1426 25 -96.5585 26 -96.5585 27 -98.3569 28 -98.3569 29 -96.3201 30 -96.3201 31 -98.1301 32 -98.1301 33 -74.7207 34 -74.7207 35 -74.7270 36 -74.7270 37 -74.7265 38 -74.7265 39 -74.8949 40 -74.8949 41 -74.8649 42 -74.8649 43 -74.6883 44 -74.6883 45 -74.1458 46 -74.1458 47 -74.1581 48 -74.1581 49 -76.3866 50 -75.9213 51 -75.9213 52 -76.0077 53 -76.0077 54 -78.6757 55 -78.6757 56 -78.9916 57 -78.9916 58 -78.9650 59 -78.9650 60 -79.1487 61 -79.1487 62 -78.7935 63 -78.7935 64 -78.7984 65 -78.7984 66 -79.3454 67 -79.3454 68 -78.5884 69 -78.5884 70 -79.2386 71 -80.2099 72 -80.2099 73 -79.0898 74 -79.0898 75 -79.3828 76 -79.3828 77 -80.0046 78 -80.0046 79 -79.3631 80 -75.8251 81 -75.8251 82 -77.7560 83 -77.7560 84 -76.0179 85 -76.0179 86 -77.9207 87 -77.9207 88 -76.0037 89 -76.0037 90 -77.9254 91 -77.9254 92 -76.2034 93 -76.2034 94 -78.1060 95 -78.1060 96 -75.9568 97 -75.9568 98 -77.9273 99 -77.9273 100 -75.9825 101 -75.9825 102 -77.8424 103 -77.8424 104 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-97.9951 259 -95.9300 260 -95.9300 E-fermi : -0.7124 XC(G=0): -5.2785 alpha+bet : -4.4302 Fermi energy: -0.7123580257 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6460 2.00000 2 -33.3468 2.00000 3 -33.2781 2.00000 4 -33.2779 2.00000 5 -32.7202 2.00000 6 -32.6493 2.00000 7 -32.5928 2.00000 8 -32.5927 2.00000 9 -30.8323 2.00000 10 -30.5842 2.00000 11 -30.3343 2.00000 12 -30.3342 2.00000 13 -30.2302 2.00000 14 -29.8947 2.00000 15 -29.7685 2.00000 16 -29.7684 2.00000 17 -27.9593 2.00000 18 -27.9523 2.00000 19 -27.5004 2.00000 20 -27.4951 2.00000 21 -26.7572 2.00000 22 -26.7516 2.00000 23 -26.5446 2.00000 24 -26.5389 2.00000 25 -25.2135 2.00000 26 -25.2114 2.00000 27 -24.9415 2.00000 28 -24.9359 2.00000 29 -24.7652 2.00000 30 -24.7621 2.00000 31 -24.6779 2.00000 32 -24.6757 2.00000 33 -24.6603 2.00000 34 -24.6558 2.00000 35 -24.5469 2.00000 36 -24.5435 2.00000 37 -24.3023 2.00000 38 -24.0952 2.00000 39 -24.0790 2.00000 40 -24.0146 2.00000 41 -23.9918 2.00000 42 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1.81274 18.89232 -0.031163 0.007517 -0.033242 9.55624 14.24286 18.89232 -0.031163 -0.007517 -0.033242 1.58732 8.02780 6.07462 -0.028197 0.000000 0.019662 0.84936 8.02780 7.46041 -0.011111 0.000000 -0.004497 6.90718 10.50542 2.89635 0.048475 0.035237 0.042391 6.90718 5.55018 2.89635 0.048475 -0.035237 0.042391 7.74885 9.93687 4.15720 -0.031877 -0.002150 0.009498 7.74885 6.11873 4.15720 -0.031877 0.002150 0.009498 2.51710 13.74472 6.39586 -0.025321 0.008941 0.044694 2.51710 2.31088 6.39586 -0.025321 -0.008941 0.044694 1.18070 14.34014 6.98631 0.085841 -0.031731 -0.004850 1.18070 1.71546 6.98631 0.085841 0.031731 -0.004850 7.65142 10.21009 6.86905 -0.000817 -0.002686 0.018668 7.65142 5.84551 6.86905 -0.000817 0.002686 0.018668 6.14812 9.69101 6.89678 0.045734 0.006479 0.001507 6.14812 6.36459 6.89678 0.045734 -0.006479 0.001507 0.77150 10.04182 3.95946 -0.007602 0.004494 0.010291 0.77150 6.01378 3.95946 -0.007602 -0.004494 0.010291 1.32650 11.18634 4.86896 -0.065260 -0.013498 -0.032613 1.32650 4.86926 4.86896 -0.065260 0.013498 -0.032613 2.54426 8.02780 1.97151 0.043868 0.000000 -0.062182 3.84546 8.02780 1.04172 -0.003444 0.000000 0.018223 0.38804 0.00000 15.89687 -0.031437 0.000000 0.049568 5.50822 8.02780 9.83784 -0.019460 0.000000 -0.005051 9.21766 0.00000 17.26522 -0.049663 0.000000 0.012639 6.40757 8.02780 8.57143 -0.000886 0.000000 -0.033143 6.25360 0.00000 6.30166 -0.002736 0.000000 -0.004625 1.05699 0.00000 9.65083 0.024920 0.000000 0.015008 5.00571 8.02780 16.15455 0.030142 0.000000 0.056672 9.22521 8.02780 19.60726 -0.026835 0.000000 0.031871 5.72773 0.00000 7.76747 0.007393 0.000000 -0.018692 1.57227 0.00000 8.17495 0.036433 0.000000 -0.044736 4.49324 8.02780 17.64006 0.041025 0.000000 -0.025348 0.36960 8.02780 18.23408 0.020506 0.000000 0.036406 5.65716 2.45043 12.85918 0.000324 0.011650 0.012655 5.65716 13.60517 12.85918 0.000324 -0.011650 0.012655 1.53420 2.61457 2.79495 -0.037379 0.021897 -0.067660 1.53420 13.44103 2.79495 -0.037379 -0.021897 -0.067660 0.33772 10.46421 12.79291 -0.040231 0.007745 -0.024104 0.33772 5.59139 12.79291 -0.040231 -0.007745 -0.024104 6.46537 1.91237 14.11693 -0.016597 -0.014395 0.006828 6.46537 14.14323 14.11693 -0.016597 0.014395 0.006828 0.60983 2.09343 1.64252 0.000901 -0.007130 -0.050646 0.60983 13.96217 1.64252 0.000901 0.007130 -0.050646 9.03353 9.98373 11.58546 -0.021017 0.010950 -0.006199 9.03353 6.07187 11.58546 -0.021017 -0.010950 -0.006199 1.30384 5.76292 16.28659 -0.038990 0.061719 0.088310 1.30384 10.29268 16.28659 -0.038990 -0.061719 0.088310 4.71241 13.90352 9.46792 0.000845 -0.014893 -0.004213 4.71241 2.15208 9.46792 0.000845 0.014893 -0.004213 9.55210 6.29065 16.86750 0.021733 0.040469 0.015813 9.55210 9.76495 16.86750 0.021733 -0.040469 0.015813 6.08075 14.29349 8.85464 -0.014008 -0.010960 0.007902 6.08075 1.76211 8.85464 -0.014008 0.010960 0.007902 6.44011 2.19769 16.70483 -0.008407 -0.035043 0.033667 6.44011 13.85791 16.70483 -0.008407 0.035043 0.033667 9.19393 10.19989 9.08390 -0.036501 0.022955 0.032662 9.19393 5.85571 9.08390 -0.036501 -0.022955 0.032662 4.93117 1.68955 16.75130 0.057960 0.002066 0.016902 4.93117 14.36605 16.75130 0.057960 -0.002066 0.016902 1.07200 9.74265 8.90367 0.057086 -0.024551 0.016863 1.07200 6.31295 8.90367 0.057086 0.024551 0.016863 9.28831 2.01373 13.85499 0.004129 0.002514 -0.004136 9.28831 14.04187 13.85499 0.004129 -0.002514 -0.004136 7.43181 2.02909 1.82498 0.018009 0.045293 0.012787 7.43181 14.02651 1.82498 0.018009 -0.045293 0.012787 6.27310 10.05916 11.93388 -0.012110 0.002037 0.002115 6.27310 5.99644 11.93388 -0.012110 -0.002037 0.002115 0.07335 3.16617 14.84304 0.011507 -0.003706 0.012870 0.07335 12.88943 14.84304 0.011507 0.003706 0.012870 7.25504 3.42968 1.08991 -0.058985 0.067441 0.026025 7.25504 12.62592 1.08991 -0.058985 -0.067441 0.026025 6.02243 11.24740 10.96461 0.000639 0.009649 0.025990 6.02243 4.80820 10.96461 0.000639 -0.009649 0.025990 5.89939 0.00000 3.86356 0.025406 0.000000 -0.047353 1.23267 0.00000 11.86084 0.030012 0.000000 0.017080 4.66543 8.02780 13.66199 0.006502 0.000000 0.092895 4.53865 0.00000 4.69479 -0.018108 0.000000 -0.008872 2.66383 0.00000 11.08371 0.010297 0.000000 0.011658 3.32965 8.02780 14.54245 0.040941 0.000000 0.008628 8.06921 8.02780 1.87734 0.053474 0.000000 -0.044555 4.65669 8.02780 4.12300 -0.029751 0.000000 0.002302 5.63355 12.99210 4.30132 -0.003213 -0.005755 0.009150 5.63355 3.06350 4.30132 -0.003213 0.005755 0.009150 0.07316 0.00000 4.18553 0.033978 0.000000 0.003466 7.11022 0.00000 11.84949 0.001230 0.000000 0.019008 8.44581 8.02780 14.14405 0.013761 0.000000 -0.014945 3.46649 0.00000 14.11695 -0.019753 0.000000 0.016210 3.68702 0.00000 1.61600 -0.088701 0.000000 -0.036795 2.46054 8.02780 11.74048 -0.017867 0.000000 0.015064 4.41988 4.95509 14.11782 -0.007388 -0.008689 0.005025 4.41988 11.10051 14.11782 -0.007388 0.008689 0.005025 2.81926 5.15406 2.04137 0.002635 -0.012657 -0.040263 2.81926 10.90154 2.04137 0.002635 0.012657 -0.040263 1.63799 12.91735 11.97971 -0.021957 0.000491 -0.008824 1.63799 3.13825 11.97971 -0.021957 -0.000491 -0.008824 1.34692 8.02780 3.64170 -0.034985 0.000000 -0.035727 7.63581 8.02780 5.04684 -0.013211 0.000000 -0.063516 2.83385 14.16695 4.00798 -0.012361 0.028456 -0.041850 2.83385 1.88865 4.00798 -0.012361 -0.028456 -0.041850 0.24987 0.00000 13.51281 -0.015431 0.000000 0.012477 6.79078 0.00000 2.02452 -0.031735 0.000000 0.011174 5.70779 8.02780 11.86977 -0.002053 0.000000 0.005921 6.49706 0.00000 14.93075 -0.003797 0.000000 -0.042604 0.72043 0.00000 1.10483 -0.022463 0.000000 -0.010620 9.09681 8.02780 10.53715 -0.030365 0.000000 -0.021687 1.56561 6.20985 14.08858 0.001322 0.017628 -0.027339 1.56561 9.84575 14.08858 0.001322 -0.017628 -0.027339 5.70750 6.03663 1.49607 -0.021993 -0.019270 0.002175 5.70750 10.01897 1.49607 -0.021993 0.019270 0.002175 4.40419 14.28482 11.43265 -0.003351 -0.016636 -0.038816 4.40419 1.77078 11.43265 -0.003351 0.016636 -0.038816 ----------------------------------------------------------------------------------- total drift: -0.106715 0.000000 -0.238743 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.3998934074 eV energy without entropy= -1366.3605961583 energy(sigma->0) = -1366.38024478 d Force = 0.1802856E-01[ 0.153E-01, 0.208E-01] d Energy = 0.1805408E-01-0.255E-04 d Force = 0.8855244E+02[ 0.886E+02, 0.885E+02] d Ewald = 0.8855244E+02-0.452E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018054 1 .order -0.018029 -0.020760 -0.015297 (g-gl).g = 0.822E-01 g.g = 0.863E-01 gl.gl = 0.719E-01 g(Force) = 0.863E-01 g(Stress)= 0.000E+00 ortho = 0.891E-03 gamma = 1.14290 trial = 0.23762 opt step = 0.90303 (harmonic = 0.90303) maximal distance =0.02478325 next E = -1366.421287 (d E = -0.03945) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3107479E-01 (-0.2748168E+01) number of electron 1119.9999894 magnetization augmentation part 69.9467167 magnetization free energy = -0.134417127788E+04 energy without entropy= -0.134413265870E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.6681967E-01 (-0.7254706E-01) number of electron 1119.9999894 magnetization augmentation part 69.8689102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7864 0.7864 free energy = -0.134423809755E+04 energy without entropy= -0.134418865258E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.3876372E-01 (-0.5500515E-02) number of electron 1119.9999893 magnetization augmentation part 70.0830730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5714 0.8875 0.2552 free energy = -0.134427686127E+04 energy without entropy= -0.134427546293E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4373077E-01 (-0.1295659E-02) number of electron 1119.9999894 magnetization augmentation part 69.9626627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6202 0.8849 0.6759 0.2999 free energy = -0.134423313050E+04 energy without entropy= -0.134419735194E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3803467E-03 (-0.5582309E-02) number of electron 1119.9999893 magnetization augmentation part 69.9234184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8266 1.8101 0.9420 0.2771 0.2771 free energy = -0.134423275015E+04 energy without entropy= -0.134419089165E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.3229464E-03 (-0.2608623E-02) number of electron 1119.9999894 magnetization augmentation part 69.8726237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8590 2.1115 0.9276 0.6605 0.3170 0.2781 free energy = -0.134423307310E+04 energy without entropy= -0.134418452097E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5078816E-03 (-0.2679753E-03) number of electron 1119.9999894 magnetization augmentation part 69.9966045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8561 2.2216 0.9148 0.9148 0.4180 0.4180 0.2498 free energy = -0.134423358098E+04 energy without entropy= -0.134420590782E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.2220703E-02 (-0.8423430E-04) number of electron 1119.9999894 magnetization augmentation part 69.9034807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8934 2.3242 1.0901 1.0901 0.8045 0.3514 0.3514 0.2425 free energy = -0.134423136028E+04 energy without entropy= -0.134418614230E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.4803341E-03 (-0.4348647E-04) number of electron 1119.9999894 magnetization augmentation part 69.9200316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9044 2.3292 1.2203 1.2203 0.7444 0.7444 0.3662 0.3662 0.2444 free energy = -0.134423087994E+04 energy without entropy= -0.134418802284E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1208913E-03 (-0.7815882E-05) number of electron 1119.9999894 magnetization augmentation part 69.9281376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9801 2.4706 1.3487 1.3487 0.9750 0.9750 0.7336 0.3626 0.3626 0.2441 free energy = -0.134423075905E+04 energy without entropy= -0.134418913446E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1806274E-04 (-0.4738350E-05) number of electron 1119.9999894 magnetization augmentation part 69.9281376 magnetization free energy = -0.134423074099E+04 energy without entropy= -0.134419024298E+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 -40.1490 2 -40.0762 3 -39.8801 4 -39.8801 5 -44.2744 6 -44.2744 7 -42.8631 8 -42.8631 9 -42.7481 10 -42.8759 11 -41.3673 12 -41.3673 13 -39.9018 14 -39.9018 15 -42.7398 16 -42.7398 17 -94.9487 18 -94.9487 19 -94.9316 20 -94.9316 21 -99.5241 22 -99.5241 23 -99.1399 24 -99.1399 25 -96.5587 26 -96.5587 27 -98.3580 28 -98.3580 29 -96.3215 30 -96.3215 31 -98.1225 32 -98.1225 33 -74.7359 34 -74.7359 35 -74.7129 36 -74.7129 37 -74.7327 38 -74.7327 39 -74.8616 40 -74.8616 41 -74.8602 42 -74.8602 43 -74.6740 44 -74.6740 45 -74.1515 46 -74.1515 47 -74.1574 48 -74.1574 49 -76.3651 50 -75.9182 51 -75.9182 52 -75.9931 53 -75.9931 54 -78.6719 55 -78.6719 56 -78.9757 57 -78.9757 58 -78.9639 59 -78.9639 60 -79.1482 61 -79.1482 62 -78.7768 63 -78.7768 64 -78.7968 65 -78.7968 66 -79.3627 67 -79.3627 68 -78.5958 69 -78.5958 70 -79.2422 71 -80.2051 72 -80.2051 73 -79.0964 74 -79.0964 75 -79.3842 76 -79.3842 77 -80.0101 78 -80.0101 79 -79.3797 80 -75.8283 81 -75.8283 82 -77.7520 83 -77.7520 84 -76.0074 85 -76.0074 86 -77.9326 87 -77.9326 88 -75.9948 89 -75.9948 90 -77.9239 91 -77.9239 92 -76.2101 93 -76.2101 94 -78.1048 95 -78.1048 96 -75.9640 97 -75.9640 98 -77.9216 99 -77.9216 100 -75.9741 101 -75.9741 102 -77.8402 103 -77.8402 104 -76.3419 105 -76.3419 106 -77.7238 107 -77.7238 108 -75.7934 109 -75.7934 110 -77.3268 111 -77.3268 112 -76.5959 113 -78.5282 114 -78.8529 115 -78.1377 116 -76.1951 117 -76.5640 118 -77.4342 119 -77.4342 120 -80.1313 121 -80.1313 122 -77.5371 123 -77.5371 124 -76.2459 125 -76.2459 126 -78.1816 127 -78.1816 128 -76.5875 129 -76.5875 130 -78.9046 131 -78.9046 132 -77.1487 133 -77.1487 134 -80.6439 135 -80.6439 136 -77.7372 137 -77.7372 138 -79.5988 139 -77.7911 140 -77.2000 141 -40.1929 142 -40.3274 143 -39.7611 144 -39.7611 145 -38.9551 146 -38.9551 147 -39.6642 148 -39.6642 149 -39.0991 150 -39.0991 151 -43.0947 152 -43.0627 153 -43.0505 154 -43.0505 155 -43.4377 156 -43.4377 157 -42.8581 158 -42.8581 159 -42.7023 160 -42.7023 161 -43.2442 162 -43.2442 163 -43.0224 164 -43.0224 165 -43.5550 166 -43.5550 167 -42.8324 168 -42.8324 169 -43.1579 170 -43.1785 171 -40.4988 172 -41.5706 173 -40.4180 174 -42.5670 175 -42.3715 176 -40.6753 177 -39.8011 178 -40.3713 179 -42.7811 180 -42.4905 181 -40.1595 182 -40.4691 183 -40.8346 184 -40.8346 185 -43.0707 186 -43.0707 187 -40.4316 188 -40.4316 189 -40.7224 190 -40.7224 191 -43.2450 192 -43.2450 193 -41.2207 194 -41.2207 195 -39.9353 196 -39.9353 197 -41.2132 198 -41.2132 199 -39.8524 200 -39.8524 201 -41.7865 202 -41.7865 203 -40.4178 204 -40.4178 205 -42.4773 206 -42.4773 207 -40.2187 208 -40.2187 209 -42.2668 210 -42.2668 211 -40.7739 212 -40.7739 213 -43.6982 214 -43.6982 215 -41.2118 216 -41.2118 217 -40.0709 218 -40.0709 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-0.017155 -0.029505 7.42832 14.02202 1.81890 -0.002639 0.017155 -0.029505 6.27040 10.05969 11.93496 -0.018983 -0.040848 -0.001197 6.27040 5.99591 11.93496 -0.018983 0.040848 -0.001197 0.07323 3.16508 14.84130 0.061123 0.016620 0.120535 0.07323 12.89052 14.84130 0.061123 -0.016620 0.120535 7.25005 3.44794 1.09804 -0.060174 0.009491 0.051110 7.25005 12.60766 1.09804 -0.060174 -0.009491 0.051110 6.02247 11.24994 10.96593 0.011526 -0.011541 0.073741 6.02247 4.80566 10.96593 0.011526 0.011541 0.073741 5.90111 0.00000 3.85855 -0.005780 0.000000 0.017021 1.23622 0.00000 11.86425 0.018686 0.000000 -0.013901 4.66730 8.02780 13.65864 -0.007366 0.000000 0.137715 4.53836 0.00000 4.69097 0.081601 0.000000 -0.002035 2.66653 0.00000 11.08674 -0.039427 0.000000 -0.012085 3.32953 8.02780 14.53800 0.104994 0.000000 0.017871 8.06608 8.02780 1.86813 0.054161 0.000000 -0.048557 4.65174 8.02780 4.11884 -0.029057 0.000000 0.009863 5.63311 12.99705 4.30114 -0.001848 -0.011620 0.013032 5.63311 3.05855 4.30114 -0.001848 0.011620 0.013032 0.08153 0.00000 4.18950 0.026454 0.000000 0.004444 7.10793 0.00000 11.84826 0.006696 0.000000 0.017940 8.45014 8.02780 14.14503 -0.003128 0.000000 -0.014548 3.46337 0.00000 14.11750 -0.015800 0.000000 0.006941 3.68106 0.00000 1.60054 -0.074699 0.000000 -0.032759 2.45392 8.02780 11.74197 -0.001789 0.000000 -0.001298 4.42034 4.95726 14.11916 -0.003435 -0.009137 0.009619 4.42034 11.09834 14.11916 -0.003435 0.009137 0.009619 2.81494 5.15653 2.04024 0.003501 -0.009889 -0.044421 2.81494 10.89907 2.04024 0.003501 0.009889 -0.044421 1.63601 12.91307 11.98008 -0.015596 0.006979 -0.008179 1.63601 3.14253 11.98008 -0.015596 -0.006979 -0.008179 1.33834 8.02780 3.63233 -0.025875 0.000000 -0.046097 7.62963 8.02780 5.04297 -0.010865 0.000000 -0.068526 2.83370 14.16585 3.99749 -0.014847 0.023677 -0.046727 2.83370 1.88975 3.99749 -0.014847 -0.023677 -0.046727 0.24830 0.00000 13.50865 -0.021416 0.000000 0.029854 6.78580 0.00000 2.02022 -0.036042 0.000000 0.011951 5.70839 8.02780 11.86880 -0.006271 0.000000 0.015429 6.49520 0.00000 14.92875 -0.002632 0.000000 -0.040627 0.71156 0.00000 1.11143 -0.022926 0.000000 -0.022265 9.09124 8.02780 10.53135 -0.026696 0.000000 -0.021037 1.56472 6.20947 14.08287 0.002365 0.016201 -0.016614 1.56472 9.84613 14.08287 0.002365 -0.016201 -0.016614 5.70771 6.02958 1.49083 -0.029992 -0.014930 -0.005310 5.70771 10.02602 1.49083 -0.029992 0.014930 -0.005310 4.40176 14.28532 11.42852 0.003153 -0.019642 -0.015269 4.40176 1.77028 11.42852 0.003153 0.019642 -0.015269 ----------------------------------------------------------------------------------- total drift: -0.227519 0.000000 -0.104906 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.4233758458 eV energy without entropy= -1366.3828778374 energy(sigma->0) = -1366.40312684 d Force = 0.2317315E-01[ 0.351E-02, 0.428E-01] d Energy = 0.2348244E-01-0.309E-03 d Force = 0.2481223E+03[ 0.248E+03, 0.248E+03] d Ewald = 0.2481226E+03-0.267E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1045072E-01 (-0.4656237E+00) number of electron 1119.9999899 magnetization augmentation part 69.9257558 magnetization free energy = -0.134424120977E+04 energy without entropy= -0.134419823839E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1928450E-01 (-0.1272078E-01) number of electron 1119.9999899 magnetization augmentation part 70.0374780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3998 0.3998 free energy = -0.134426049427E+04 energy without entropy= -0.134424193542E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5295432E-02 (-0.1629727E-01) number of electron 1119.9999900 magnetization augmentation part 69.7976094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5340 0.9277 0.1403 free energy = -0.134426578970E+04 energy without entropy= -0.134421336590E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1409831E-01 (-0.9706562E-02) number of electron 1119.9999899 magnetization augmentation part 69.9670286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7712 1.0904 1.0904 0.1327 free energy = -0.134425169139E+04 energy without entropy= -0.134421636077E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2084410E-03 (-0.1354136E-02) number of electron 1119.9999899 magnetization augmentation part 69.9386391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7909 1.6992 1.0329 0.1322 0.2992 free energy = -0.134425189983E+04 energy without entropy= -0.134421061226E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.6703536E-03 (-0.7147380E-03) number of electron 1119.9999899 magnetization augmentation part 69.9301376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8387 1.9518 0.9083 0.9083 0.1324 0.2926 free energy = -0.134425122948E+04 energy without entropy= -0.134420886307E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.8664888E-04 (-0.3710373E-04) number of electron 1119.9999899 magnetization augmentation part 69.9301376 magnetization free energy = -0.134425114283E+04 energy without entropy= -0.134421105600E+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 -40.1555 2 -40.0867 3 -39.8970 4 -39.8970 5 -44.2747 6 -44.2747 7 -42.8644 8 -42.8644 9 -42.7472 10 -42.8733 11 -41.3760 12 -41.3760 13 -39.9066 14 -39.9066 15 -42.7373 16 -42.7373 17 -94.9520 18 -94.9520 19 -94.9348 20 -94.9348 21 -99.5178 22 -99.5178 23 -99.1355 24 -99.1355 25 -96.5621 26 -96.5621 27 -98.3622 28 -98.3622 29 -96.3285 30 -96.3285 31 -98.1228 32 -98.1228 33 -74.7387 34 -74.7387 35 -74.7390 36 -74.7390 37 -74.7258 38 -74.7258 39 -74.8735 40 -74.8735 41 -74.8664 42 -74.8664 43 -74.6899 44 -74.6899 45 -74.1342 46 -74.1342 47 -74.1413 48 -74.1413 49 -76.3686 50 -75.9305 51 -75.9305 52 -75.9944 53 -75.9944 54 -78.6607 55 -78.6607 56 -78.9746 57 -78.9746 58 -78.9569 59 -78.9569 60 -79.1528 61 -79.1528 62 -78.7770 63 -78.7770 64 -78.7917 65 -78.7917 66 -79.3467 67 -79.3467 68 -78.5942 69 -78.5942 70 -79.2426 71 -80.2047 72 -80.2047 73 -79.1018 74 -79.1018 75 -79.3809 76 -79.3809 77 -80.0061 78 -80.0061 79 -79.3811 80 -75.8305 81 -75.8305 82 -77.7525 83 -77.7525 84 -76.0193 85 -76.0193 86 -77.9336 87 -77.9336 88 -76.0020 89 -76.0020 90 -77.9267 91 -77.9267 92 -76.2108 93 -76.2108 94 -78.1005 95 -78.1005 96 -75.9820 97 -75.9820 98 -77.9167 99 -77.9167 100 -75.9839 101 -75.9839 102 -77.8351 103 -77.8351 104 -76.3400 105 -76.3400 106 -77.7390 107 -77.7390 108 -75.7992 109 -75.7992 110 -77.3390 111 -77.3390 112 -76.6083 113 -78.5236 114 -78.8520 115 -78.1403 116 -76.2057 117 -76.5617 118 -77.4400 119 -77.4400 120 -80.1360 121 -80.1360 122 -77.5478 123 -77.5478 124 -76.2524 125 -76.2524 126 -78.1789 127 -78.1789 128 -76.5996 129 -76.5996 130 -78.9031 131 -78.9031 132 -77.1562 133 -77.1562 134 -80.6412 135 -80.6412 136 -77.7420 137 -77.7420 138 -79.5903 139 -77.7920 140 -77.2085 141 -40.1962 142 -40.3203 143 -39.7617 144 -39.7617 145 -38.9794 146 -38.9794 147 -39.6765 148 -39.6765 149 -39.0992 150 -39.0992 151 -43.0936 152 -43.0529 153 -43.0640 154 -43.0640 155 -43.4515 156 -43.4515 157 -42.8541 158 -42.8541 159 -42.7319 160 -42.7319 161 -43.2396 162 -43.2396 163 -43.0168 164 -43.0168 165 -43.5555 166 -43.5555 167 -42.8340 168 -42.8340 169 -43.1575 170 -43.1901 171 -40.4981 172 -41.5595 173 -40.4196 174 -42.5792 175 -42.3719 176 -40.6737 177 -39.8185 178 -40.3727 179 -42.7861 180 -42.5034 181 -40.1643 182 -40.4542 183 -40.8401 184 -40.8401 185 -43.0878 186 -43.0878 187 -40.4532 188 -40.4532 189 -40.7206 190 -40.7206 191 -43.2552 192 -43.2552 193 -41.2403 194 -41.2403 195 -39.9499 196 -39.9499 197 -41.2004 198 -41.2004 199 -39.8676 200 -39.8676 201 -41.8027 202 -41.8027 203 -40.4356 204 -40.4356 205 -42.4807 206 -42.4807 207 -40.2333 208 -40.2333 209 -42.2488 210 -42.2488 211 -40.7842 212 -40.7842 213 -43.6917 214 -43.6917 215 -41.2088 216 -41.2088 217 -40.0650 218 -40.0650 219 -44.3954 220 -44.3954 221 -41.3975 222 -41.3975 223 -43.0268 224 -40.9559 225 -40.9424 226 -43.3806 227 -41.4074 228 -40.9125 229 -40.9349 230 -39.9283 231 -39.8570 232 -39.8570 233 -40.0043 234 -38.1093 235 -37.5263 236 -37.1701 237 -40.6330 238 -37.8500 239 -37.0429 240 -37.0429 241 -40.5669 242 -40.5669 243 -37.6001 244 -37.6001 245 -98.6222 246 -98.0619 247 -98.1232 248 -98.1232 249 -96.1350 250 -98.3470 251 -96.4628 252 -95.3789 253 -97.5104 254 -96.1488 255 -95.4581 256 -95.4581 257 -98.0002 258 -98.0002 259 -95.9238 260 -95.9238 E-fermi : -0.7098 XC(G=0): -5.2819 alpha+bet : -4.4302 Fermi energy: -0.7098257291 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6422 2.00000 2 -33.3455 2.00000 3 -33.2828 2.00000 4 -33.2826 2.00000 5 -32.7243 2.00000 6 -32.6567 2.00000 7 -32.5926 2.00000 8 -32.5924 2.00000 9 -30.8294 2.00000 10 -30.5861 2.00000 11 -30.3293 2.00000 12 -30.3293 2.00000 13 -30.2474 2.00000 14 -29.9063 2.00000 15 -29.7773 2.00000 16 -29.7772 2.00000 17 -27.9743 2.00000 18 -27.9672 2.00000 19 -27.4878 2.00000 20 -27.4826 2.00000 21 -26.7626 2.00000 22 -26.7570 2.00000 23 -26.5357 2.00000 24 -26.5300 2.00000 25 -25.2053 2.00000 26 -25.2033 2.00000 27 -24.9491 2.00000 28 -24.9435 2.00000 29 -24.7631 2.00000 30 -24.7600 2.00000 31 -24.6760 2.00000 32 -24.6715 2.00000 33 -24.6705 2.00000 34 -24.6682 2.00000 35 -24.5537 2.00000 36 -24.5504 2.00000 37 -24.2654 2.00000 38 -24.0992 2.00000 39 -24.0830 2.00000 40 -24.0365 2.00000 41 -24.0082 2.00000 42 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1.82114 18.89470 0.010676 -0.045436 0.035929 9.55743 14.23446 18.89470 0.010676 0.045436 0.035929 1.57888 8.02780 6.07958 -0.040838 0.000000 -0.011080 0.84334 8.02780 7.46620 -0.051281 0.000000 0.013799 6.90940 10.50912 2.88725 0.031074 0.016422 0.023157 6.90940 5.54648 2.88725 0.031074 -0.016422 0.023157 7.74567 9.93096 4.14966 -0.034541 0.068054 -0.055268 7.74567 6.12464 4.14966 -0.034541 -0.068054 -0.055268 2.51999 13.74000 6.39077 0.028562 -0.000722 -0.050323 2.51999 2.31560 6.39077 0.028562 0.000722 -0.050323 1.18911 14.34288 6.98224 0.016126 0.005496 -0.039605 1.18911 1.71272 6.98224 0.016126 -0.005496 -0.039605 7.65730 10.20842 6.87491 0.052398 0.000605 -0.005121 7.65730 5.84718 6.87491 0.052398 -0.000605 -0.005121 6.15627 9.68849 6.89320 0.019777 -0.005156 -0.007926 6.15627 6.36711 6.89320 0.019777 0.005156 -0.007926 0.75555 10.04472 3.96017 0.030683 -0.023120 0.037148 0.75555 6.01088 3.96017 0.030683 0.023120 0.037148 1.32532 11.18289 4.87336 0.009465 -0.017018 0.083543 1.32532 4.87271 4.87336 0.009465 0.017018 0.083543 2.54981 8.02780 1.95608 -0.008773 0.000000 -0.035347 3.84783 8.02780 1.03138 -0.017517 0.000000 -0.015700 0.37847 0.00000 15.89953 -0.058123 0.000000 -0.074452 5.50398 8.02780 9.83561 -0.034266 0.000000 0.067376 9.20626 0.00000 17.26611 -0.058770 0.000000 0.021314 6.40539 8.02780 8.57483 -0.037623 0.000000 -0.037333 6.26080 0.00000 6.30331 -0.022640 0.000000 -0.010640 1.06266 0.00000 9.65153 0.016507 0.000000 -0.027095 5.00557 8.02780 16.15618 -0.008467 0.000000 -0.021393 9.21220 8.02780 19.62529 -0.024187 0.000000 0.012614 5.72999 0.00000 7.76863 0.022450 0.000000 -0.037758 1.57309 0.00000 8.16877 -0.023904 0.000000 0.018294 4.49196 8.02780 17.64027 -0.049715 0.000000 0.025344 0.36256 8.02780 18.25304 0.016945 0.000000 0.053715 5.65766 2.45409 12.85867 -0.017244 0.002593 -0.007577 5.65766 13.60151 12.85867 -0.017244 -0.002593 -0.007577 1.54014 2.62494 2.77684 -0.074928 0.000656 -0.081298 1.54014 13.43066 2.77684 -0.074928 -0.000656 -0.081298 0.33379 10.45756 12.79074 -0.047480 0.007942 -0.041353 0.33379 5.59804 12.79074 -0.047480 -0.007942 -0.041353 6.46067 1.90901 14.11494 -0.003937 -0.026544 0.019320 6.46067 14.14659 14.11494 -0.003937 0.026544 0.019320 0.60136 2.09920 1.63202 0.035515 0.051418 0.004199 0.60136 13.95640 1.63202 0.035515 -0.051418 0.004199 9.02559 9.98138 11.58068 -0.009978 0.021885 0.012694 9.02559 6.07422 11.58068 -0.009978 -0.021885 0.012694 1.30699 5.77000 16.28419 0.022669 0.050190 -0.026815 1.30699 10.28560 16.28419 0.022669 -0.050190 -0.026815 4.71208 13.90548 9.46875 -0.041461 -0.016191 0.060352 4.71208 2.15012 9.46875 -0.041461 0.016191 0.060352 9.55809 6.29699 16.87108 0.033946 0.032854 0.006159 9.55809 9.75861 16.87108 0.033946 -0.032854 0.006159 6.08020 14.29317 8.85671 -0.025619 -0.014982 0.001769 6.08020 1.76243 8.85671 -0.025619 0.014982 0.001769 6.44706 2.19036 16.70652 0.027201 -0.034408 0.008116 6.44706 13.86524 16.70652 0.027201 0.034408 0.008116 9.19491 10.20386 9.08424 0.030408 0.016890 -0.017694 9.19491 5.85174 9.08424 0.030408 -0.016890 -0.017694 4.93827 1.68662 16.74756 0.008264 -0.040775 -0.030123 4.93827 14.36898 16.74756 0.008264 0.040775 -0.030123 1.07503 9.74631 8.89985 0.029609 -0.015032 0.001230 1.07503 6.30929 8.89985 0.029609 0.015032 0.001230 9.28485 2.01251 13.85585 0.013806 0.006590 -0.006129 9.28485 14.04309 13.85585 0.013806 -0.006590 -0.006129 7.42693 2.03516 1.81622 -0.004482 0.003193 -0.034990 7.42693 14.02044 1.81622 -0.004482 -0.003193 -0.034990 6.26915 10.05949 11.93538 -0.015655 -0.015151 -0.005192 6.26915 5.99611 11.93538 -0.015655 0.015151 -0.005192 0.07379 3.16482 14.84183 0.039416 0.008777 0.070392 0.07379 12.89078 14.84183 0.039416 -0.008777 0.070392 7.24749 3.45520 1.10174 -0.063960 -0.002756 0.048875 7.24749 12.60040 1.10174 -0.063960 0.002756 0.048875 6.02260 11.25083 10.96719 -0.003130 -0.005633 0.038798 6.02260 4.80477 10.96719 -0.003130 0.005633 0.038798 5.90173 0.00000 3.85675 -0.012121 0.000000 0.025614 1.23781 0.00000 11.86545 0.010308 0.000000 -0.009194 4.66796 8.02780 13.65871 0.008707 0.000000 0.075482 4.53907 0.00000 4.68946 0.070770 0.000000 -0.005585 2.66719 0.00000 11.08781 -0.022718 0.000000 -0.013826 3.33054 8.02780 14.53643 0.044922 0.000000 0.009673 8.06540 8.02780 1.86403 0.052445 0.000000 -0.037120 4.64951 8.02780 4.11731 -0.026031 0.000000 0.012588 5.63292 12.99887 4.30121 0.001032 -0.010467 0.015236 5.63292 3.05673 4.30121 0.001032 0.010467 0.015236 0.08508 0.00000 4.19111 0.026062 0.000000 0.002685 7.10709 0.00000 11.84796 0.006538 0.000000 0.012901 8.45181 8.02780 14.14527 -0.007487 0.000000 -0.010202 3.46198 0.00000 14.11779 -0.012447 0.000000 0.002682 3.67796 0.00000 1.59415 -0.069298 0.000000 -0.035181 2.45131 8.02780 11.74254 -0.003686 0.000000 -0.009057 4.42048 4.95802 14.11978 -0.004204 -0.010407 0.010065 4.42048 11.09758 14.11978 -0.004204 0.010407 0.010065 2.81328 5.15740 2.03935 0.007153 -0.006716 -0.039515 2.81328 10.89820 2.03935 0.007153 0.006716 -0.039515 1.63508 12.91147 11.98015 -0.013869 0.008173 -0.006992 1.63508 3.14413 11.98015 -0.013869 -0.008173 -0.006992 1.33471 8.02780 3.62819 -0.019931 0.000000 -0.051740 7.62710 8.02780 5.04076 -0.011516 0.000000 -0.063301 2.83349 14.16566 3.99291 -0.011388 0.022152 -0.042118 2.83349 1.88994 3.99291 -0.011388 -0.022152 -0.042118 0.24747 0.00000 13.50732 -0.023262 0.000000 0.038692 6.78349 0.00000 2.01866 -0.034636 0.000000 0.009443 5.70856 8.02780 11.86858 -0.006605 0.000000 0.012624 6.49445 0.00000 14.92756 -0.003104 0.000000 -0.039165 0.70785 0.00000 1.11379 -0.023102 0.000000 -0.027575 9.08879 8.02780 10.52887 -0.023492 0.000000 -0.021050 1.56439 6.20949 14.08046 0.006853 0.015396 -0.008647 1.56439 9.84611 14.08046 0.006853 -0.015396 -0.008647 5.70750 6.02666 1.48872 -0.033885 -0.013444 -0.011086 5.70750 10.02894 1.48872 -0.033885 0.013444 -0.011086 4.40084 14.28532 11.42674 0.005573 -0.021718 -0.006373 4.40084 1.77028 11.42674 0.005573 0.021718 -0.006373 ----------------------------------------------------------------------------------- total drift: -0.297237 0.000000 -0.025308 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.4419700813 eV energy without entropy= -1366.4018832512 energy(sigma->0) = -1366.42192667 d Force = 0.1852504E-01[ 0.139E-01, 0.232E-01] d Energy = 0.1859424E-01-0.692E-04 d Force = 0.1086267E+03[ 0.109E+03, 0.109E+03] d Ewald = 0.1086267E+03 0.120E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018594 1 .order -0.018525 -0.023198 -0.013852 (g-gl).g = 0.108E+00 g.g = 0.105E+00 gl.gl = 0.863E-01 g(Force) = 0.105E+00 g(Stress)= 0.000E+00 ortho = 0.527E-02 gamma = 1.25256 trial = 0.20839 opt step = 0.51725 (harmonic = 0.51725) maximal distance =0.01801760 next E = -1366.452166 (d E = -0.02879) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.8560491E-02 (-0.1022671E+01) number of electron 1119.9999912 magnetization augmentation part 69.9253763 magnetization free energy = -0.134424266899E+04 energy without entropy= -0.134419839758E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4187402E-01 (-0.2796412E-01) number of electron 1119.9999912 magnetization augmentation part 70.0735505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4557 0.4557 free energy = -0.134428454301E+04 energy without entropy= -0.134427498178E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.8294330E-02 (-0.4270017E-01) number of electron 1119.9999913 magnetization augmentation part 69.7713053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5510 0.9355 0.1666 free energy = -0.134429283734E+04 energy without entropy= -0.134424161993E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2653677E-01 (-0.2150692E-01) number of electron 1119.9999912 magnetization augmentation part 69.9915683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7749 1.0855 1.0855 0.1537 free energy = -0.134426630057E+04 energy without entropy= -0.134423458788E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2296288E-03 (-0.2595695E-02) number of electron 1119.9999913 magnetization augmentation part 69.9355638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8030 1.7171 1.0311 0.1519 0.3117 free energy = -0.134426607094E+04 energy without entropy= -0.134422285120E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1132088E-02 (-0.1756957E-02) number of electron 1119.9999912 magnetization augmentation part 69.9259756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8434 1.9280 0.9291 0.9291 0.1525 0.2781 free energy = -0.134426493885E+04 energy without entropy= -0.134422078084E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.3779775E-03 (-0.1523497E-03) number of electron 1119.9999912 magnetization augmentation part 69.9594873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8932 2.2186 0.9354 0.9354 0.8463 0.1526 0.2710 free energy = -0.134426456088E+04 energy without entropy= -0.134422580522E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.3266876E-05 (-0.2565840E-04) number of electron 1119.9999912 magnetization augmentation part 69.9594873 magnetization free energy = -0.134426455761E+04 energy without entropy= -0.134422340686E+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 -40.1655 2 -40.1031 3 -39.9236 4 -39.9236 5 -44.2767 6 -44.2767 7 -42.8679 8 -42.8679 9 -42.7471 10 -42.8706 11 -41.3904 12 -41.3904 13 -39.9125 14 -39.9125 15 -42.7345 16 -42.7345 17 -94.9542 18 -94.9542 19 -94.9380 20 -94.9380 21 -99.5103 22 -99.5103 23 -99.1298 24 -99.1298 25 -96.5691 26 -96.5691 27 -98.3699 28 -98.3699 29 -96.3425 30 -96.3425 31 -98.1248 32 -98.1248 33 -74.7418 34 -74.7418 35 -74.7774 36 -74.7774 37 -74.7112 38 -74.7112 39 -74.8878 40 -74.8878 41 -74.8736 42 -74.8736 43 -74.7123 44 -74.7123 45 -74.1057 46 -74.1057 47 -74.1161 48 -74.1161 49 -76.3769 50 -75.9486 51 -75.9486 52 -75.9959 53 -75.9959 54 -78.6446 55 -78.6446 56 -78.9738 57 -78.9738 58 -78.9477 59 -78.9477 60 -79.1610 61 -79.1610 62 -78.7780 63 -78.7780 64 -78.7845 65 -78.7845 66 -79.3233 67 -79.3233 68 -78.5927 69 -78.5927 70 -79.2440 71 -80.2052 72 -80.2052 73 -79.1109 74 -79.1109 75 -79.3763 76 -79.3763 77 -80.0005 78 -80.0005 79 -79.3855 80 -75.8368 81 -75.8368 82 -77.7548 83 -77.7548 84 -76.0384 85 -76.0384 86 -77.9366 87 -77.9366 88 -76.0136 89 -76.0136 90 -77.9322 91 -77.9322 92 -76.2144 93 -76.2144 94 -78.0956 95 -78.0956 96 -76.0102 97 -76.0102 98 -77.9109 99 -77.9109 100 -75.9993 101 -75.9993 102 -77.8282 103 -77.8282 104 -76.3358 105 -76.3358 106 -77.7640 107 -77.7640 108 -75.8102 109 -75.8102 110 -77.3584 111 -77.3584 112 -76.6263 113 -78.5180 114 -78.8521 115 -78.1454 116 -76.2218 117 -76.5573 118 -77.4502 119 -77.4502 120 -80.1451 121 -80.1451 122 -77.5646 123 -77.5646 124 -76.2620 125 -76.2620 126 -78.1764 127 -78.1764 128 -76.6189 129 -76.6189 130 -78.9024 131 -78.9024 132 -77.1683 133 -77.1683 134 -80.6385 135 -80.6385 136 -77.7509 137 -77.7509 138 -79.5771 139 -77.7958 140 -77.2218 141 -40.2038 142 -40.3118 143 -39.7639 144 -39.7639 145 -39.0155 146 -39.0155 147 -39.6951 148 -39.6951 149 -39.0986 150 -39.0986 151 -43.0932 152 -43.0403 153 -43.0860 154 -43.0860 155 -43.4734 156 -43.4734 157 -42.8499 158 -42.8499 159 -42.7781 160 -42.7781 161 -43.2333 162 -43.2333 163 -43.0088 164 -43.0088 165 -43.5573 166 -43.5573 167 -42.8377 168 -42.8377 169 -43.1582 170 -43.2095 171 -40.4986 172 -41.5432 173 -40.4243 174 -42.5981 175 -42.3729 176 -40.6733 177 -39.8463 178 -40.3726 179 -42.7940 180 -42.5252 181 -40.1735 182 -40.4292 183 -40.8500 184 -40.8500 185 -43.1147 186 -43.1147 187 -40.4866 188 -40.4866 189 -40.7204 190 -40.7204 191 -43.2726 192 -43.2726 193 -41.2709 194 -41.2709 195 -39.9709 196 -39.9709 197 -41.1830 198 -41.1830 199 -39.8891 200 -39.8891 201 -41.8287 202 -41.8287 203 -40.4656 204 -40.4656 205 -42.4868 206 -42.4868 207 -40.2577 208 -40.2577 209 -42.2231 210 -42.2231 211 -40.8018 212 -40.8018 213 -43.6831 214 -43.6831 215 -41.2054 216 -41.2054 217 -40.0575 218 -40.0575 219 -44.3890 220 -44.3890 221 -41.4173 222 -41.4173 223 -43.0070 224 -40.9664 225 -40.9801 226 -43.3758 227 -41.4162 228 -40.9523 229 -40.9294 230 -39.9292 231 -39.8497 232 -39.8497 233 -40.0000 234 -38.1178 235 -37.5345 236 -37.1886 237 -40.6274 238 -37.8569 239 -37.0534 240 -37.0534 241 -40.5668 242 -40.5668 243 -37.6092 244 -37.6092 245 -98.6142 246 -98.0535 247 -98.1160 248 -98.1160 249 -96.1464 250 -98.3360 251 -96.4689 252 -95.4017 253 -97.5046 254 -96.1495 255 -95.4679 256 -95.4679 257 -97.9948 258 -97.9948 259 -95.9328 260 -95.9328 E-fermi : -0.7037 XC(G=0): -5.2793 alpha+bet : -4.4302 Fermi energy: -0.7036669296 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6366 2.00000 2 -33.3396 2.00000 3 -33.2826 2.00000 4 -33.2824 2.00000 5 -32.7199 2.00000 6 -32.6575 2.00000 7 -32.5851 2.00000 8 -32.5850 2.00000 9 -30.8380 2.00000 10 -30.5931 2.00000 11 -30.3385 2.00000 12 -30.3385 2.00000 13 -30.2554 2.00000 14 -29.9248 2.00000 15 -29.7877 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13.73799 6.38785 0.004011 0.005524 -0.015086 2.52167 2.31761 6.38785 0.004011 -0.005524 -0.015086 1.19350 14.34366 6.98036 -0.086200 0.066345 -0.073989 1.19350 1.71194 6.98036 -0.086200 -0.066345 -0.073989 7.66033 10.20770 6.87728 0.050369 0.004220 -0.001206 7.66033 5.84790 6.87728 0.050369 -0.004220 -0.001206 6.15981 9.68727 6.89154 0.028859 0.009089 0.003201 6.15981 6.36833 6.89154 0.028859 -0.009089 0.003201 0.74911 10.04579 3.96079 0.043087 -0.038510 0.046149 0.74911 6.00981 3.96079 0.043087 0.038510 0.046149 1.32476 11.18129 4.87587 0.033296 -0.020198 0.116939 1.32476 4.87431 4.87587 0.033296 0.020198 0.116939 2.55211 8.02780 1.94940 -0.021655 0.000000 -0.054080 3.84810 8.02780 1.02699 0.057872 0.000000 -0.029381 0.37379 0.00000 15.89937 -0.050549 0.000000 -0.008855 5.50185 8.02780 9.83575 -0.036389 0.000000 0.018962 9.20052 0.00000 17.26680 -0.010058 0.000000 0.009064 6.40338 8.02780 8.57607 0.059690 0.000000 -0.066713 6.26361 0.00000 6.30389 -0.029839 0.000000 -0.010635 1.06521 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0.033458 -0.013375 1.30843 5.77352 16.28315 0.038405 0.048082 -0.060808 1.30843 10.28208 16.28315 0.038405 -0.048082 -0.060808 4.71130 13.90613 9.47004 -0.014136 -0.016206 0.020319 4.71130 2.14947 9.47004 -0.014136 0.016206 0.020319 9.56126 6.29985 16.87275 -0.007034 0.051100 -0.009029 9.56126 9.75575 16.87275 -0.007034 -0.051100 -0.009029 6.07912 14.29257 8.85743 0.054547 0.028309 0.024982 6.07912 1.76303 8.85743 0.054547 -0.028309 0.024982 6.44998 2.18692 16.70750 0.066612 -0.033797 -0.018214 6.44998 13.86868 16.70750 0.066612 0.033797 -0.018214 9.19576 10.20575 9.08410 0.013869 0.010841 -0.004396 9.19576 5.84985 9.08410 0.013869 -0.010841 -0.004396 4.94132 1.68496 16.74569 0.007576 -0.040216 -0.033115 4.94132 14.37064 16.74569 0.007576 0.040216 -0.033115 1.07705 9.74737 8.89855 -0.032907 0.026073 -0.036690 1.07705 6.30823 8.89855 -0.032907 -0.026073 -0.036690 9.28354 2.01221 13.85620 0.014023 -0.012368 -0.013414 9.28354 14.04339 13.85620 0.014023 0.012368 -0.013414 7.42486 2.03752 1.81225 -0.009199 0.032249 -0.043744 7.42486 14.01808 1.81225 -0.009199 -0.032249 -0.043744 6.26730 10.05918 11.93599 -0.011560 0.022826 -0.010367 6.26730 5.99642 11.93599 -0.011560 -0.022826 -0.010367 0.07463 3.16444 14.84262 0.006858 -0.002587 -0.002595 0.07463 12.89116 14.84262 0.006858 0.002587 -0.002595 7.24370 3.46596 1.10722 -0.071454 -0.018835 0.042744 7.24370 12.58964 1.10722 -0.071454 0.018835 0.042744 6.02279 11.25213 10.96905 -0.025600 0.003114 -0.012427 6.02279 4.80347 10.96905 -0.025600 -0.003114 -0.012427 5.90265 0.00000 3.85409 -0.022657 0.000000 0.036640 1.24015 0.00000 11.86723 -0.003123 0.000000 -0.001856 4.66893 8.02780 13.65882 0.032791 0.000000 -0.017450 4.54011 0.00000 4.68721 0.052471 0.000000 -0.011160 2.66817 0.00000 11.08940 0.001116 0.000000 -0.015808 3.33203 8.02780 14.53411 -0.046625 0.000000 -0.002315 8.06439 8.02780 1.85795 0.053641 0.000000 -0.042676 4.64620 8.02780 4.11503 -0.025345 0.000000 0.009621 5.63264 13.00158 4.30130 0.007899 -0.007402 0.018427 5.63264 3.05402 4.30130 0.007899 0.007402 0.018427 0.09034 0.00000 4.19348 0.012529 0.000000 -0.002160 7.10586 0.00000 11.84752 0.005323 0.000000 0.009828 8.45428 8.02780 14.14563 -0.010019 0.000000 -0.004462 3.45993 0.00000 14.11821 -0.010827 0.000000 -0.006860 3.67338 0.00000 1.58468 -0.064606 0.000000 -0.026942 2.44744 8.02780 11.74338 0.002372 0.000000 -0.022200 4.42070 4.95914 14.12070 -0.002677 -0.010789 0.012235 4.42070 11.09646 14.12070 -0.002677 0.010789 0.012235 2.81081 5.15870 2.03802 0.011666 -0.007559 -0.040203 2.81081 10.89690 2.03802 0.011666 0.007559 -0.040203 1.63369 12.90908 11.98025 -0.007691 0.009425 -0.002048 1.63369 3.14652 11.98025 -0.007691 -0.009425 -0.002048 1.32933 8.02780 3.62206 -0.010897 0.000000 -0.058247 7.62335 8.02780 5.03749 -0.013605 0.000000 -0.054970 2.83319 14.16537 3.98611 -0.007625 0.020300 -0.037067 2.83319 1.89023 3.98611 -0.007625 -0.020300 -0.037067 0.24624 0.00000 13.50535 -0.026460 0.000000 0.052338 6.78005 0.00000 2.01634 -0.034582 0.000000 0.004848 5.70881 8.02780 11.86824 -0.008422 0.000000 0.009348 6.49333 0.00000 14.92579 -0.004866 0.000000 -0.035470 0.70235 0.00000 1.11729 -0.023765 0.000000 -0.036035 9.08515 8.02780 10.52519 -0.020297 0.000000 -0.020526 1.56391 6.20951 14.07690 0.012855 0.013784 0.004087 1.56391 9.84609 14.07690 0.012855 -0.013784 0.004087 5.70717 6.02233 1.48559 -0.041360 -0.011210 -0.020253 5.70717 10.03327 1.48559 -0.041360 0.011210 -0.020253 4.39947 14.28531 11.42411 0.007753 -0.024667 0.007208 4.39947 1.77029 11.42411 0.007753 0.024667 0.007208 ----------------------------------------------------------------------------------- total drift: -0.175445 0.000000 0.018520 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.4526273214 eV energy without entropy= -1366.4114765766 energy(sigma->0) = -1366.43205195 d Force = 0.1049117E-01[ 0.453E-03, 0.205E-01] d Energy = 0.1065724E-01-0.166E-03 d Force = 0.1610520E+03[ 0.161E+03, 0.161E+03] d Ewald = 0.1610520E+03-0.625E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8481834E-02 (-0.4040581E+00) number of electron 1119.9999926 magnetization augmentation part 69.9527217 magnetization free energy = -0.134427304271E+04 energy without entropy= -0.134423422412E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1201125E-01 (-0.1165049E-01) number of electron 1119.9999926 magnetization augmentation part 69.8909533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5705 0.5705 free energy = -0.134428505396E+04 energy without entropy= -0.134423721898E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1339020E-01 (-0.4504656E-02) number of electron 1119.9999925 magnetization augmentation part 70.0597074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5346 0.9017 0.1674 free energy = -0.134429844417E+04 energy without entropy= -0.134428627815E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1423155E-01 (-0.4092106E-03) number of electron 1119.9999925 magnetization augmentation part 69.9456087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4691 0.9671 0.2457 0.1944 free energy = -0.134428421261E+04 energy without entropy= -0.134424402657E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1537080E-02 (-0.2071943E-02) number of electron 1119.9999926 magnetization augmentation part 69.9704108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7206 1.4388 1.0153 0.2664 0.1621 free energy = -0.134428267553E+04 energy without entropy= -0.134424721895E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.3729632E-03 (-0.2363758E-03) number of electron 1119.9999926 magnetization augmentation part 69.9144394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8186 2.0919 1.0026 0.5190 0.3208 0.1587 free energy = -0.134428304850E+04 energy without entropy= -0.134423803544E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.7735716E-03 (-0.2891024E-03) number of electron 1119.9999926 magnetization augmentation part 69.9497512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8178 2.2070 0.7933 0.7149 0.7149 0.3179 0.1587 free energy = -0.134428227492E+04 energy without entropy= -0.134424286004E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.3810955E-04 (-0.2095035E-04) number of electron 1119.9999926 magnetization augmentation part 69.9497512 magnetization free energy = -0.134428231303E+04 energy without entropy= -0.134424126496E+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 -40.1612 2 -40.0889 3 -39.9180 4 -39.9180 5 -44.2779 6 -44.2779 7 -42.8763 8 -42.8763 9 -42.7578 10 -42.8755 11 -41.3881 12 -41.3881 13 -39.9064 14 -39.9064 15 -42.7439 16 -42.7439 17 -94.9556 18 -94.9556 19 -94.9330 20 -94.9330 21 -99.5188 22 -99.5188 23 -99.1330 24 -99.1330 25 -96.5636 26 -96.5636 27 -98.3786 28 -98.3786 29 -96.3359 30 -96.3359 31 -98.1273 32 -98.1273 33 -74.7301 34 -74.7301 35 -74.7723 36 -74.7723 37 -74.7175 38 -74.7175 39 -74.8929 40 -74.8929 41 -74.8616 42 -74.8616 43 -74.6992 44 -74.6992 45 -74.1108 46 -74.1108 47 -74.1243 48 -74.1243 49 -76.3646 50 -75.9476 51 -75.9476 52 -75.9861 53 -75.9861 54 -78.6551 55 -78.6551 56 -78.9814 57 -78.9814 58 -78.9592 59 -78.9592 60 -79.1688 61 -79.1688 62 -78.7817 63 -78.7817 64 -78.7865 65 -78.7865 66 -79.3266 67 -79.3266 68 -78.5931 69 -78.5931 70 -79.2504 71 -80.2077 72 -80.2077 73 -79.1186 74 -79.1186 75 -79.3835 76 -79.3835 77 -79.9912 78 -79.9912 79 -79.3904 80 -75.8365 81 -75.8365 82 -77.7665 83 -77.7665 84 -76.0306 85 -76.0306 86 -77.9493 87 -77.9493 88 -76.0068 89 -76.0068 90 -77.9438 91 -77.9438 92 -76.2099 93 -76.2099 94 -78.1123 95 -78.1123 96 -75.9927 97 -75.9927 98 -77.9194 99 -77.9194 100 -75.9935 101 -75.9935 102 -77.8391 103 -77.8391 104 -76.3314 105 -76.3314 106 -77.7555 107 -77.7555 108 -75.8121 109 -75.8121 110 -77.3385 111 -77.3385 112 -76.6200 113 -78.5183 114 -78.8582 115 -78.1590 116 -76.2204 117 -76.5546 118 -77.4466 119 -77.4466 120 -80.1535 121 -80.1535 122 -77.5689 123 -77.5689 124 -76.2573 125 -76.2573 126 -78.1782 127 -78.1782 128 -76.6115 129 -76.6115 130 -78.9090 131 -78.9090 132 -77.1608 133 -77.1608 134 -80.6432 135 -80.6432 136 -77.7529 137 -77.7529 138 -79.5785 139 -77.7934 140 -77.2232 141 -40.1871 142 -40.3043 143 -39.7563 144 -39.7563 145 -39.0185 146 -39.0185 147 -39.7038 148 -39.7038 149 -39.0789 150 -39.0789 151 -43.0964 152 -43.0381 153 -43.0935 154 -43.0935 155 -43.4939 156 -43.4939 157 -42.8535 158 -42.8535 159 -42.7715 160 -42.7715 161 -43.2303 162 -43.2303 163 -43.0141 164 -43.0141 165 -43.5468 166 -43.5468 167 -42.8061 168 -42.8061 169 -43.1660 170 -43.2123 171 -40.4783 172 -41.5357 173 -40.4132 174 -42.5939 175 -42.3812 176 -40.6906 177 -39.8289 178 -40.3596 179 -42.7999 180 -42.5385 181 -40.1649 182 -40.4384 183 -40.8458 184 -40.8458 185 -43.1381 186 -43.1381 187 -40.5042 188 -40.5042 189 -40.7115 190 -40.7115 191 -43.2942 192 -43.2942 193 -41.2786 194 -41.2786 195 -39.9511 196 -39.9511 197 -41.1711 198 -41.1711 199 -39.8877 200 -39.8877 201 -41.8366 202 -41.8366 203 -40.4493 204 -40.4493 205 -42.4938 206 -42.4938 207 -40.2413 208 -40.2413 209 -42.2348 210 -42.2348 211 -40.7898 212 -40.7898 213 -43.6780 214 -43.6780 215 -41.2059 216 -41.2059 217 -40.0399 218 -40.0399 219 -44.3908 220 -44.3908 221 -41.4160 222 -41.4160 223 -43.0157 224 -40.9697 225 -40.9853 226 -43.3855 227 -41.4195 228 -40.9567 229 -40.9306 230 -39.9329 231 -39.8527 232 -39.8527 233 -40.0032 234 -38.1173 235 -37.5352 236 -37.1875 237 -40.6267 238 -37.8539 239 -37.0514 240 -37.0514 241 -40.5699 242 -40.5699 243 -37.6073 244 -37.6073 245 -98.6126 246 -98.0524 247 -98.1153 248 -98.1153 249 -96.1437 250 -98.3324 251 -96.4690 252 -95.4048 253 -97.5035 254 -96.1507 255 -95.4670 256 -95.4670 257 -97.9968 258 -97.9968 259 -95.9352 260 -95.9352 E-fermi : -0.7044 XC(G=0): -5.2750 alpha+bet : -4.4302 Fermi energy: -0.7044024070 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6376 2.00000 2 -33.3389 2.00000 3 -33.2856 2.00000 4 -33.2853 2.00000 5 -32.7230 2.00000 6 -32.6612 2.00000 7 -32.5880 2.00000 8 -32.5879 2.00000 9 -30.8376 2.00000 10 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0.00000 4.77007 0.032333 0.000000 0.007617 1.69440 0.00000 10.97329 -0.005371 0.000000 -0.011780 4.31035 8.02780 14.57538 0.034176 0.000000 0.094225 4.23797 0.00000 19.70549 -0.056909 0.000000 -0.012570 5.07952 0.00000 18.39154 -0.014717 0.000000 0.018978 3.35506 5.64384 19.29328 -0.003468 -0.050524 -0.003770 3.35506 10.41176 19.29328 -0.003468 0.050524 -0.003770 4.87121 6.17553 19.04209 -0.020896 0.017608 0.033235 4.87121 9.88007 19.04209 -0.020896 -0.017608 0.033235 8.07657 2.46023 19.09387 -0.023852 0.006415 0.027585 8.07657 13.59537 19.09387 -0.023852 -0.006415 0.027585 9.55851 1.82542 18.89743 -0.041979 -0.028728 0.034717 9.55851 14.23018 18.89743 -0.041979 0.028728 0.034717 1.57195 8.02780 6.08259 -0.031969 0.000000 0.015002 0.83778 8.02780 7.47049 0.022304 0.000000 -0.011412 6.91175 10.51207 2.88177 -0.025092 -0.022006 -0.012808 6.91175 5.54353 2.88177 -0.025092 0.022006 -0.012808 7.74247 9.92894 4.14298 -0.027400 -0.055132 0.029550 7.74247 6.12666 4.14298 -0.027400 0.055132 0.029550 2.52275 13.73683 6.38587 0.000319 0.003826 -0.003127 2.52275 2.31877 6.38587 0.000319 -0.003826 -0.003127 1.19507 14.34500 6.97824 -0.039831 0.031738 -0.056591 1.19507 1.71060 6.97824 -0.039831 -0.031738 -0.056591 7.66283 10.20731 6.87871 0.021597 0.009069 0.015543 7.66283 5.84829 6.87871 0.021597 -0.009069 0.015543 6.16235 9.68665 6.89056 0.028458 0.011560 0.005980 6.16235 6.36895 6.89056 0.028458 -0.011560 0.005980 0.74573 10.04595 3.96177 0.045861 -0.019087 0.042609 0.74573 6.00965 3.96177 0.045861 0.019087 0.042609 1.32485 11.18005 4.87892 0.004608 -0.028748 0.053894 1.32485 4.87555 4.87892 0.004608 0.028748 0.053894 2.55324 8.02780 1.94461 -0.032098 0.000000 -0.046582 3.84902 8.02780 1.02393 0.054906 0.000000 -0.036323 0.37026 0.00000 15.89915 -0.040258 0.000000 0.046569 5.50008 8.02780 9.83609 -0.031727 0.000000 -0.005055 9.19688 0.00000 17.26735 0.016144 0.000000 0.002623 6.40293 8.02780 8.57596 0.038937 0.000000 -0.057109 6.26494 0.00000 6.30411 -0.029858 0.000000 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-0.016193 0.045943 -0.014834 1.30981 5.77630 16.28173 0.007685 0.052842 -0.007301 1.30981 10.27930 16.28173 0.007685 -0.052842 -0.007301 4.71064 13.90631 9.47109 0.005214 -0.015459 -0.005457 4.71064 2.14929 9.47109 0.005214 0.015459 -0.005457 9.56310 6.30227 16.87366 -0.018089 0.051714 -0.009451 9.56310 9.75333 16.87366 -0.018089 -0.051714 -0.009451 6.07917 14.29257 8.85820 0.053554 0.030672 0.025450 6.07917 1.76303 8.85820 0.053554 -0.030672 0.025450 6.45263 2.18438 16.70786 0.037075 -0.030778 0.006576 6.45263 13.87122 16.70786 0.037075 0.030778 0.006576 9.19646 10.20704 9.08395 0.016409 0.005020 -0.001852 9.19646 5.84856 9.08395 0.016409 -0.005020 -0.001852 4.94328 1.68342 16.74412 0.024520 -0.021139 -0.011641 4.94328 14.37218 16.74412 0.024520 0.021139 -0.011641 1.07787 9.74836 8.89727 -0.022001 0.011963 -0.024536 1.07787 6.30724 8.89727 -0.022001 -0.011963 -0.024536 9.28293 2.01187 13.85624 0.012493 0.011123 -0.014917 9.28293 14.04373 13.85624 0.012493 -0.011123 -0.014917 7.42348 2.03937 1.80925 -0.006447 0.067021 -0.038195 7.42348 14.01623 1.80925 -0.006447 -0.067021 -0.038195 6.26601 10.05929 11.93623 -0.010000 0.023070 -0.007243 6.26601 5.99631 11.93623 -0.010000 -0.023070 -0.007243 0.07523 3.16417 14.84306 -0.007175 -0.005283 -0.032751 0.07523 12.89143 14.84306 -0.007175 0.005283 -0.032751 7.24044 3.47229 1.11113 -0.073949 -0.019787 0.040338 7.24044 12.58331 1.11113 -0.073949 0.019787 0.040338 6.02257 11.25297 10.97003 -0.019558 0.000114 0.008372 6.02257 4.80263 10.97003 -0.019558 -0.000114 0.008372 5.90292 0.00000 3.85295 -0.010370 0.000000 -0.000009 1.24155 0.00000 11.86829 -0.011264 0.000000 0.011139 4.66995 8.02780 13.65866 0.036306 0.000000 -0.036399 4.54144 0.00000 4.68569 0.021836 0.000000 -0.016590 2.66878 0.00000 11.09016 0.020774 0.000000 -0.011939 3.33233 8.02780 14.53267 -0.056543 0.000000 -0.004659 8.06447 8.02780 1.85368 0.053567 0.000000 -0.046630 4.64385 8.02780 4.11377 -0.022715 0.000000 0.004908 5.63257 13.00313 4.30159 0.006445 -0.011178 0.016204 5.63257 3.05247 4.30159 0.006445 0.011178 0.016204 0.09372 0.00000 4.19490 0.012856 0.000000 -0.000925 7.10517 0.00000 11.84737 0.008419 0.000000 0.015664 8.45566 8.02780 14.14579 -0.011107 0.000000 -0.001722 3.45854 0.00000 14.11838 -0.012200 0.000000 -0.006463 3.66974 0.00000 1.57854 -0.059494 0.000000 -0.028029 2.44510 8.02780 11.74361 0.007318 0.000000 -0.027885 4.42079 4.95969 14.12142 0.001286 -0.008682 0.012759 4.42079 11.09591 14.12142 0.001286 0.008682 0.012759 2.80946 5.15939 2.03669 0.012372 -0.006784 -0.034322 2.80946 10.89621 2.03669 0.012372 0.006784 -0.034322 1.63275 12.90775 11.98028 -0.004845 0.008861 0.001065 1.63275 3.14785 11.98028 -0.004845 -0.008861 0.001065 1.32590 8.02780 3.61755 -0.007177 0.000000 -0.061640 7.62088 8.02780 5.03477 -0.015892 0.000000 -0.048620 2.83290 14.16546 3.98147 -0.003607 0.018977 -0.033268 2.83290 1.89014 3.98147 -0.003607 -0.018977 -0.033268 0.24514 0.00000 13.50482 -0.027426 0.000000 0.055681 6.77751 0.00000 2.01499 -0.033266 0.000000 -0.001833 5.70885 8.02780 11.86816 -0.009293 0.000000 0.005160 6.49258 0.00000 14.92424 -0.006086 0.000000 -0.033360 0.69868 0.00000 1.11896 -0.024158 0.000000 -0.040690 9.08267 8.02780 10.52267 -0.020119 0.000000 -0.023647 1.56379 6.20970 14.07477 0.016785 0.013820 0.013015 1.56379 9.84590 14.07477 0.016785 -0.013820 0.013015 5.70644 6.01954 1.48341 -0.040634 -0.011110 -0.023032 5.70644 10.03606 1.48341 -0.040634 0.011110 -0.023032 4.39873 14.28499 11.42260 0.008622 -0.025549 0.009922 4.39873 1.77061 11.42260 0.008622 0.025549 0.009922 ----------------------------------------------------------------------------------- total drift: -0.217157 0.000000 0.133336 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.4673490670 eV energy without entropy= -1366.4263009902 energy(sigma->0) = -1366.44682503 d Force = 0.1454096E-01[ 0.108E-01, 0.183E-01] d Energy = 0.1472175E-01-0.181E-03 d Force = 0.1236942E+03[ 0.124E+03, 0.124E+03] d Ewald = 0.1236942E+03 0.229E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014722 1 .order -0.014541 -0.018293 -0.010788 (g-gl).g = 0.732E-01 g.g = 0.667E-01 gl.gl = 0.105E+00 g(Force) = 0.667E-01 g(Stress)= 0.000E+00 ortho = 0.147E-02 gamma = 0.69891 trial = 0.27016 opt step = 0.65852 (harmonic = 0.65852) maximal distance =0.01543379 next E = -1366.474922 (d E = -0.02230) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7173547E-02 (-0.8345680E+00) number of electron 1119.9999946 magnetization augmentation part 69.9426096 magnetization free energy = -0.134427510138E+04 energy without entropy= -0.134423580241E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2129009E-01 (-0.2371234E-01) number of electron 1119.9999946 magnetization augmentation part 69.9134288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8388 0.8388 free energy = -0.134429639147E+04 energy without entropy= -0.134425218220E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.1092787E-01 (-0.7416607E-02) number of electron 1119.9999945 magnetization augmentation part 70.0389611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5655 0.9159 0.2151 free energy = -0.134430731935E+04 energy without entropy= -0.134429025569E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1042948E-01 (-0.5458410E-03) number of electron 1119.9999945 magnetization augmentation part 69.9004846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4919 0.9663 0.3473 0.1621 free energy = -0.134429688987E+04 energy without entropy= -0.134425131066E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2390704E-02 (-0.3724662E-02) number of electron 1119.9999946 magnetization augmentation part 69.9573557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7732 1.6562 0.9890 0.3068 0.1407 free energy = -0.134429449916E+04 energy without entropy= -0.134425789276E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.9896576E-04 (-0.2487236E-03) number of electron 1119.9999946 magnetization augmentation part 69.9206393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8351 2.1210 0.9961 0.5331 0.3858 0.1395 free energy = -0.134429459813E+04 energy without entropy= -0.134425154124E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4658485E-03 (-0.5683376E-03) number of electron 1119.9999946 magnetization augmentation part 69.9491041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8860 2.2874 1.0095 1.0095 0.4352 0.4352 0.1393 free energy = -0.134429413228E+04 energy without entropy= -0.134425600964E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.4216496E-04 (-0.6828676E-04) number of electron 1119.9999946 magnetization augmentation part 69.9491041 magnetization free energy = -0.134429409012E+04 energy without entropy= -0.134425304278E+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 -40.1541 2 -40.0647 3 -39.9069 4 -39.9069 5 -44.2795 6 -44.2795 7 -42.8887 8 -42.8887 9 -42.7743 10 -42.8831 11 -41.3817 12 -41.3817 13 -39.8960 14 -39.8960 15 -42.7584 16 -42.7584 17 -94.9566 18 -94.9566 19 -94.9270 20 -94.9270 21 -99.5313 22 -99.5313 23 -99.1385 24 -99.1385 25 -96.5523 26 -96.5523 27 -98.3906 28 -98.3906 29 -96.3224 30 -96.3224 31 -98.1307 32 -98.1307 33 -74.7156 34 -74.7156 35 -74.7613 36 -74.7613 37 -74.7255 38 -74.7255 39 -74.8977 40 -74.8977 41 -74.8463 42 -74.8463 43 -74.6825 44 -74.6825 45 -74.1146 46 -74.1146 47 -74.1381 48 -74.1381 49 -76.3443 50 -75.9426 51 -75.9426 52 -75.9685 53 -75.9685 54 -78.6714 55 -78.6714 56 -78.9927 57 -78.9927 58 -78.9773 59 -78.9773 60 -79.1817 61 -79.1817 62 -78.7881 63 -78.7881 64 -78.7885 65 -78.7885 66 -79.3299 67 -79.3299 68 -78.5944 69 -78.5944 70 -79.2595 71 -80.2104 72 -80.2104 73 -79.1302 74 -79.1302 75 -79.3951 76 -79.3951 77 -79.9763 78 -79.9763 79 -79.3978 80 -75.8336 81 -75.8336 82 -77.7834 83 -77.7834 84 -76.0167 85 -76.0167 86 -77.9673 87 -77.9673 88 -75.9930 89 -75.9930 90 -77.9589 91 -77.9589 92 -76.2050 93 -76.2050 94 -78.1363 95 -78.1363 96 -75.9624 97 -75.9624 98 -77.9316 99 -77.9316 100 -75.9783 101 -75.9783 102 -77.8537 103 -77.8537 104 -76.3173 105 -76.3173 106 -77.7448 107 -77.7448 108 -75.8108 109 -75.8108 110 -77.3092 111 -77.3092 112 -76.6052 113 -78.5198 114 -78.8695 115 -78.1777 116 -76.2149 117 -76.5522 118 -77.4376 119 -77.4376 120 -80.1664 121 -80.1664 122 -77.5724 123 -77.5724 124 -76.2494 125 -76.2494 126 -78.1803 127 -78.1803 128 -76.5959 129 -76.5959 130 -78.9194 131 -78.9194 132 -77.1458 133 -77.1458 134 -80.6505 135 -80.6505 136 -77.7549 137 -77.7549 138 -79.5804 139 -77.7871 140 -77.2221 141 -40.1584 142 -40.2896 143 -39.7415 144 -39.7415 145 -39.0199 146 -39.0199 147 -39.7138 148 -39.7138 149 -39.0487 150 -39.0487 151 -43.1007 152 -43.0351 153 -43.1031 154 -43.1031 155 -43.5233 156 -43.5233 157 -42.8588 158 -42.8588 159 -42.7622 160 -42.7622 161 -43.2273 162 -43.2273 163 -43.0231 164 -43.0231 165 -43.5307 166 -43.5307 167 -42.7602 168 -42.7602 169 -43.1772 170 -43.2157 171 -40.4442 172 -41.5259 173 -40.3917 174 -42.5888 175 -42.3949 176 -40.7156 177 -39.8004 178 -40.3425 179 -42.8099 180 -42.5575 181 -40.1494 182 -40.4541 183 -40.8360 184 -40.8360 185 -43.1718 186 -43.1718 187 -40.5275 188 -40.5275 189 -40.6947 190 -40.6947 191 -43.3250 192 -43.3250 193 -41.2870 194 -41.2870 195 -39.9208 196 -39.9208 197 -41.1542 198 -41.1542 199 -39.8843 200 -39.8843 201 -41.8480 202 -41.8480 203 -40.4199 204 -40.4199 205 -42.5044 206 -42.5044 207 -40.2123 208 -40.2123 209 -42.2528 210 -42.2528 211 -40.7677 212 -40.7677 213 -43.6705 214 -43.6705 215 -41.2052 216 -41.2052 217 -40.0108 218 -40.0108 219 -44.3927 220 -44.3927 221 -41.4119 222 -41.4119 223 -43.0292 224 -40.9716 225 -40.9902 226 -43.4003 227 -41.4220 228 -40.9602 229 -40.9321 230 -39.9381 231 -39.8580 232 -39.8580 233 -40.0082 234 -38.1140 235 -37.5341 236 -37.1808 237 -40.6253 238 -37.8479 239 -37.0450 240 -37.0450 241 -40.5736 242 -40.5736 243 -37.6016 244 -37.6016 245 -98.6095 246 -98.0508 247 -98.1142 248 -98.1142 249 -96.1360 250 -98.3278 251 -96.4675 252 -95.4048 253 -97.5016 254 -96.1518 255 -95.4632 256 -95.4632 257 -97.9998 258 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-0.048218 0.34856 10.25813 8.46015 0.010247 0.005866 0.002231 0.34856 5.79747 8.46015 0.010247 -0.005866 0.002231 9.24935 2.99434 13.94914 0.014835 0.001048 0.115478 9.24935 13.06126 13.94914 0.014835 -0.001048 0.115478 7.53468 3.02915 1.92905 0.004507 -0.032935 0.026403 7.53468 13.02645 1.92905 0.004507 0.032935 0.026403 6.37385 11.04044 11.86020 -0.006741 -0.016605 0.001564 6.37385 5.01516 11.86020 -0.006741 0.016605 0.001564 5.51758 0.00000 4.76716 0.062074 0.000000 0.062508 1.69585 0.00000 10.97536 -0.018256 0.000000 -0.041004 4.31040 8.02780 14.57390 0.039391 0.000000 0.135801 4.23319 0.00000 19.70721 -0.055052 0.000000 -0.062370 5.07492 0.00000 18.39240 0.004614 0.000000 0.017923 3.34981 5.63529 19.29325 0.010256 -0.044024 -0.009804 3.34981 10.42031 19.29325 0.010256 0.044024 -0.009804 4.86649 6.17419 19.04857 -0.046724 0.002856 0.028710 4.86649 9.88141 19.04857 -0.046724 -0.002856 0.028710 8.07865 2.46803 19.09552 -0.100972 0.022305 0.107977 8.07865 13.58757 19.09552 -0.100972 -0.022305 0.107977 9.55898 1.82725 18.89946 -0.086206 -0.007794 0.017291 9.55898 14.22835 18.89946 -0.086206 0.007794 0.017291 1.56772 8.02780 6.08426 -0.022277 0.000000 0.035596 0.83469 8.02780 7.47278 0.060950 0.000000 -0.021495 6.91283 10.51354 2.87868 -0.035374 -0.035983 -0.016872 6.91283 5.54206 2.87868 -0.035374 0.035983 -0.016872 7.74033 9.92783 4.13923 -0.018732 -0.132689 0.087129 7.74033 6.12777 4.13923 -0.018732 0.132689 0.087129 2.52430 13.73516 6.38302 -0.004677 0.001893 0.013953 2.52430 2.32044 6.38302 -0.004677 -0.001893 0.013953 1.19732 14.34693 6.97520 0.026977 -0.018442 -0.030979 1.19732 1.70867 6.97520 0.026977 0.018442 -0.030979 7.66643 10.20676 6.88077 -0.018631 0.016195 0.039861 7.66643 5.84884 6.88077 -0.018631 -0.016195 0.039861 6.16601 9.68575 6.88916 0.027626 0.015079 0.010148 6.16601 6.36985 6.88916 0.027626 -0.015079 0.010148 0.74088 10.04617 3.96318 0.050676 0.009012 0.037758 0.74088 6.00943 3.96318 0.050676 -0.009012 0.037758 1.32498 11.17827 4.88331 -0.035100 -0.040028 -0.035414 1.32498 4.87733 4.88331 -0.035100 0.040028 -0.035414 2.55486 8.02780 1.93773 -0.046740 0.000000 -0.037901 3.85035 8.02780 1.01953 0.051203 0.000000 -0.045983 0.36520 0.00000 15.89884 -0.026303 0.000000 0.123513 5.49752 8.02780 9.83657 -0.024396 0.000000 -0.037760 9.19164 0.00000 17.26813 0.053634 0.000000 -0.005764 6.40227 8.02780 8.57580 0.008691 0.000000 -0.041995 6.26685 0.00000 6.30441 -0.029626 0.000000 -0.025132 1.06950 0.00000 9.65038 0.043849 0.000000 0.021080 5.00470 8.02780 16.15607 0.029410 0.000000 0.084502 9.19725 8.02780 19.64525 -0.034954 0.000000 -0.065895 5.73323 0.00000 7.76787 -0.016678 0.000000 -0.013971 1.57336 0.00000 8.16308 0.056028 0.000000 0.006938 4.48794 8.02780 17.64173 0.035495 0.000000 -0.028646 0.35501 8.02780 18.27647 0.047019 0.000000 0.037249 5.65724 2.45812 12.85777 0.018386 0.020039 0.022130 5.65724 13.59748 12.85777 0.018386 -0.020039 0.022130 1.54251 2.63525 2.75381 0.037245 -0.086385 0.028322 1.54251 13.42035 2.75381 0.037245 0.086385 0.028322 0.32740 10.45074 12.78651 0.058826 -0.063876 0.053756 0.32740 5.60486 12.78651 0.058826 0.063876 0.053756 6.45557 1.90445 14.11372 0.004293 0.047491 -0.023992 6.45557 14.15115 14.11372 0.004293 -0.047491 -0.023992 0.59464 2.10768 1.62116 0.022373 -0.089290 -0.063723 0.59464 13.94792 1.62116 0.022373 0.089290 -0.063723 9.01660 9.97945 11.57608 -0.012572 -0.063102 -0.015901 9.01660 6.07615 11.57608 -0.012572 0.063102 -0.015901 1.31179 5.78029 16.27967 -0.035395 0.059038 0.069130 1.31179 10.27531 16.27967 -0.035395 -0.059038 0.069130 4.70968 13.90658 9.47259 0.032607 -0.014247 -0.040283 4.70968 2.14902 9.47259 0.032607 0.014247 -0.040283 9.56574 6.30575 16.87497 -0.032647 0.051976 -0.009629 9.56574 9.74985 16.87497 -0.032647 -0.051976 -0.009629 6.07925 14.29257 8.85930 0.052733 0.034131 0.026942 6.07925 1.76303 8.85930 0.052733 -0.034131 0.026942 6.45644 2.18072 16.70839 -0.004986 -0.026516 0.042392 6.45644 13.87488 16.70839 -0.004986 0.026516 0.042392 9.19747 10.20890 9.08374 0.020829 -0.003342 0.002620 9.19747 5.84670 9.08374 0.020829 0.003342 0.002620 4.94610 1.68121 16.74186 0.048385 0.006035 0.019394 4.94610 14.37439 16.74186 0.048385 -0.006035 0.019394 1.07903 9.74979 8.89544 -0.005816 -0.008759 -0.006113 1.07903 6.30581 8.89544 -0.005816 0.008759 -0.006113 9.28204 2.01137 13.85630 0.010815 0.044735 -0.016591 9.28204 14.04423 13.85630 0.010815 -0.044735 -0.016591 7.42149 2.04205 1.80494 -0.001827 0.117045 -0.028678 7.42149 14.01355 1.80494 -0.001827 -0.117045 -0.028678 6.26417 10.05946 11.93658 -0.007513 0.023915 -0.002115 6.26417 5.99614 11.93658 -0.007513 -0.023915 -0.002115 0.07610 3.16378 14.84370 -0.027075 -0.009397 -0.075341 0.07610 12.89182 14.84370 -0.027075 0.009397 -0.075341 7.23577 3.48139 1.11675 -0.076540 -0.022431 0.038569 7.23577 12.57421 1.11675 -0.076540 0.022431 0.038569 6.02226 11.25417 10.97144 -0.010506 -0.003839 0.038765 6.02226 4.80143 10.97144 -0.010506 0.003839 0.038765 5.90330 0.00000 3.85129 0.007460 0.000000 -0.052478 1.24355 0.00000 11.86982 -0.023417 0.000000 0.031106 4.67143 8.02780 13.65842 0.042074 0.000000 -0.063052 4.54334 0.00000 4.68350 -0.022257 0.000000 -0.024473 2.66966 0.00000 11.09126 0.048728 0.000000 -0.005975 3.33277 8.02780 14.53059 -0.070340 0.000000 -0.007886 8.06459 8.02780 1.84754 0.045686 0.000000 -0.038747 4.64047 8.02780 4.11195 -0.018119 0.000000 0.010704 5.63247 13.00537 4.30202 0.004518 -0.012520 0.012953 5.63247 3.05023 4.30202 0.004518 0.012520 0.012953 0.09857 0.00000 4.19695 0.011769 0.000000 0.004575 7.10419 0.00000 11.84717 0.010874 0.000000 0.023050 8.45765 8.02780 14.14602 -0.015935 0.000000 0.006283 3.45653 0.00000 14.11863 -0.013217 0.000000 -0.006837 3.66450 0.00000 1.56971 -0.061730 0.000000 -0.024787 2.44174 8.02780 11.74394 0.016607 0.000000 -0.038566 4.42093 4.96048 14.12246 0.005899 -0.005713 0.014575 4.42093 11.09512 14.12246 0.005899 0.005713 0.014575 2.80752 5.16038 2.03478 0.015585 -0.004331 -0.025516 2.80752 10.89522 2.03478 0.015585 0.004331 -0.025516 1.63139 12.90583 11.98033 -0.000915 0.011396 0.006195 1.63139 3.14977 11.98033 -0.000915 -0.011396 0.006195 1.32097 8.02780 3.61107 0.001749 0.000000 -0.063283 7.61732 8.02780 5.03087 -0.017598 0.000000 -0.036890 2.83249 14.16558 3.97481 0.001978 0.017269 -0.026059 2.83249 1.89002 3.97481 0.001978 -0.017269 -0.026059 0.24356 0.00000 13.50407 -0.026840 0.000000 0.061617 6.77384 0.00000 2.01304 -0.029309 0.000000 -0.010189 5.70892 8.02780 11.86804 -0.009876 0.000000 -0.001083 6.49150 0.00000 14.92202 -0.006707 0.000000 -0.029807 0.69340 0.00000 1.12136 -0.023555 0.000000 -0.047078 9.07909 8.02780 10.51904 -0.016313 0.000000 -0.025555 1.56361 6.20998 14.07171 0.023184 0.014034 0.029621 1.56361 9.84562 14.07171 0.023184 -0.014034 0.029621 5.70538 6.01553 1.48029 -0.039942 -0.008845 -0.024829 5.70538 10.04007 1.48029 -0.039942 0.008845 -0.024829 4.39767 14.28452 11.42042 0.011636 -0.026567 0.015801 4.39767 1.77108 11.42042 0.011636 0.026567 0.015801 ----------------------------------------------------------------------------------- total drift: -0.363410 0.000000 0.160260 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.4747077961 eV energy without entropy= -1366.4336604565 energy(sigma->0) = -1366.45418413 d Force = 0.7333596E-02[-0.841E-03, 0.155E-01] d Energy = 0.7358729E-02-0.251E-04 d Force = 0.1778128E+03[ 0.178E+03, 0.178E+03] d Ewald = 0.1778128E+03-0.103E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8886023E-02 (-0.3060067E+00) number of electron 1119.9999957 magnetization augmentation part 69.9300669 magnetization free energy = -0.134430301830E+04 energy without entropy= -0.134426221117E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.8416357E-02 (-0.8655777E-02) number of electron 1119.9999957 magnetization augmentation part 69.9706414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5789 0.5789 free energy = -0.134431143466E+04 energy without entropy= -0.134427791053E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.7349663E-02 (-0.3456633E-02) number of electron 1119.9999958 magnetization augmentation part 69.8195096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4903 0.8483 0.1324 free energy = -0.134431878432E+04 energy without entropy= -0.134426702494E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.8717329E-02 (-0.2408880E-02) number of electron 1119.9999957 magnetization augmentation part 69.9525491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7043 0.9967 0.9967 0.1197 free energy = -0.134431006699E+04 energy without entropy= -0.134427331126E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.3849205E-03 (-0.6280171E-03) number of electron 1119.9999957 magnetization augmentation part 69.9278446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7801 1.6888 1.0354 0.1191 0.2771 free energy = -0.134431045192E+04 energy without entropy= -0.134426930643E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.4770144E-03 (-0.8302788E-03) number of electron 1119.9999957 magnetization augmentation part 69.9349444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8477 2.0196 0.9276 0.9276 0.1191 0.2443 free energy = -0.134430997490E+04 energy without entropy= -0.134426989903E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1793595E-04 (-0.5728559E-04) number of electron 1119.9999957 magnetization augmentation part 69.9349444 magnetization free energy = -0.134430995696E+04 energy without entropy= -0.134427026203E+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 -40.1470 2 -40.0669 3 -39.9049 4 -39.9049 5 -44.2748 6 -44.2748 7 -42.8872 8 -42.8872 9 -42.7716 10 -42.8841 11 -41.3852 12 -41.3852 13 -39.8972 14 -39.8972 15 -42.7592 16 -42.7592 17 -94.9548 18 -94.9548 19 -94.9325 20 -94.9325 21 -99.5313 22 -99.5313 23 -99.1369 24 -99.1369 25 -96.5493 26 -96.5493 27 -98.3936 28 -98.3936 29 -96.3211 30 -96.3211 31 -98.1325 32 -98.1325 33 -74.7227 34 -74.7227 35 -74.7523 36 -74.7523 37 -74.7304 38 -74.7304 39 -74.8936 40 -74.8936 41 -74.8555 42 -74.8555 43 -74.6875 44 -74.6875 45 -74.1149 46 -74.1149 47 -74.1373 48 -74.1373 49 -76.3416 50 -75.9422 51 -75.9422 52 -75.9681 53 -75.9681 54 -78.6707 55 -78.6707 56 -78.9940 57 -78.9940 58 -78.9755 59 -78.9755 60 -79.1713 61 -79.1713 62 -78.7875 63 -78.7875 64 -78.7856 65 -78.7856 66 -79.3372 67 -79.3372 68 -78.5932 69 -78.5932 70 -79.2629 71 -80.2058 72 -80.2058 73 -79.1306 74 -79.1306 75 -79.3995 76 -79.3995 77 -79.9645 78 -79.9645 79 -79.3982 80 -75.8333 81 -75.8333 82 -77.7742 83 -77.7742 84 -76.0065 85 -76.0065 86 -77.9688 87 -77.9688 88 -75.9899 89 -75.9899 90 -77.9581 91 -77.9581 92 -76.2030 93 -76.2030 94 -78.1388 95 -78.1388 96 -75.9622 97 -75.9622 98 -77.9324 99 -77.9324 100 -75.9759 101 -75.9759 102 -77.8536 103 -77.8536 104 -76.3183 105 -76.3183 106 -77.7541 107 -77.7541 108 -75.8060 109 -75.8060 110 -77.3244 111 -77.3244 112 -76.6065 113 -78.5208 114 -78.8654 115 -78.1792 116 -76.2143 117 -76.5531 118 -77.4383 119 -77.4383 120 -80.1647 121 -80.1647 122 -77.5747 123 -77.5747 124 -76.2498 125 -76.2498 126 -78.1743 127 -78.1743 128 -76.5944 129 -76.5944 130 -78.9203 131 -78.9203 132 -77.1430 133 -77.1430 134 -80.6525 135 -80.6525 136 -77.7611 137 -77.7611 138 -79.5750 139 -77.7830 140 -77.2209 141 -40.1579 142 -40.2937 143 -39.7385 144 -39.7385 145 -39.0219 146 -39.0219 147 -39.6926 148 -39.6926 149 -39.0554 150 -39.0554 151 -43.1059 152 -43.0443 153 -43.0979 154 -43.0979 155 -43.5083 156 -43.5083 157 -42.8596 158 -42.8596 159 -42.7535 160 -42.7535 161 -43.2332 162 -43.2332 163 -43.0269 164 -43.0269 165 -43.5171 166 -43.5171 167 -42.7369 168 -42.7369 169 -43.1816 170 -43.2094 171 -40.4532 172 -41.5302 173 -40.3978 174 -42.5813 175 -42.3921 176 -40.7205 177 -39.7982 178 -40.3485 179 -42.8042 180 -42.5540 181 -40.1513 182 -40.4588 183 -40.8396 184 -40.8396 185 -43.1694 186 -43.1694 187 -40.5250 188 -40.5250 189 -40.6972 190 -40.6972 191 -43.3212 192 -43.3212 193 -41.2839 194 -41.2839 195 -39.9225 196 -39.9225 197 -41.1495 198 -41.1495 199 -39.8757 200 -39.8757 201 -41.8348 202 -41.8348 203 -40.4133 204 -40.4133 205 -42.5075 206 -42.5075 207 -40.2099 208 -40.2099 209 -42.2596 210 -42.2596 211 -40.7625 212 -40.7625 213 -43.6748 214 -43.6748 215 -41.2134 216 -41.2134 217 -40.0128 218 -40.0128 219 -44.3893 220 -44.3893 221 -41.4146 222 -41.4146 223 -43.0232 224 -40.9680 225 -40.9770 226 -43.3945 227 -41.4162 228 -40.9525 229 -40.9315 230 -39.9387 231 -39.8561 232 -39.8561 233 -40.0066 234 -38.1136 235 -37.5380 236 -37.1793 237 -40.6209 238 -37.8518 239 -37.0454 240 -37.0454 241 -40.5725 242 -40.5725 243 -37.6014 244 -37.6014 245 -98.6051 246 -98.0543 247 -98.1116 248 -98.1116 249 -96.1341 250 -98.3188 251 -96.4714 252 -95.4068 253 -97.5009 254 -96.1544 255 -95.4683 256 -95.4683 257 -98.0001 258 -98.0001 259 -95.9354 260 -95.9354 E-fermi : -0.7047 XC(G=0): -5.2750 alpha+bet : -4.4302 Fermi energy: -0.7047477380 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6380 2.00000 2 -33.3330 2.00000 3 -33.2879 2.00000 4 -33.2876 2.00000 5 -32.7263 2.00000 6 -32.6668 2.00000 7 -32.5913 2.00000 8 -32.5912 2.00000 9 -30.8341 2.00000 10 -30.5882 2.00000 11 -30.3309 2.00000 12 -30.3309 2.00000 13 -30.2585 2.00000 14 -29.9155 2.00000 15 -29.7797 2.00000 16 -29.7795 2.00000 17 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0.00000 4.76594 0.047403 0.000000 0.080963 1.69656 0.00000 10.97626 -0.008502 0.000000 -0.043121 4.31073 8.02780 14.57408 0.025431 0.000000 0.092242 4.22994 0.00000 19.70774 -0.048679 0.000000 -0.055390 5.07225 0.00000 18.39304 0.033357 0.000000 0.013731 3.34680 5.62991 19.29315 0.012791 -0.039734 -0.006355 3.34680 10.42569 19.29315 0.012791 0.039734 -0.006355 4.86335 6.17342 19.05260 -0.053915 -0.003341 0.028159 4.86335 9.88218 19.05260 -0.053915 0.003341 0.028159 8.07909 2.47280 19.09733 -0.056586 0.005882 0.063220 8.07909 13.58280 19.09733 -0.056586 -0.005882 0.063220 9.55858 1.82826 18.90080 -0.079658 -0.012040 0.023335 9.55858 14.22734 18.90080 -0.079658 0.012040 0.023335 1.56506 8.02780 6.08552 -0.021223 0.000000 0.032269 0.83335 8.02780 7.47396 0.036660 0.000000 -0.006631 6.91318 10.51413 2.87672 -0.026711 -0.033495 -0.010705 6.91318 5.54147 2.87672 -0.026711 0.033495 -0.010705 7.73893 9.92614 4.13770 -0.015302 -0.103790 0.064574 7.73893 6.12946 4.13770 -0.015302 0.103790 0.064574 2.52518 13.73419 6.38145 -0.002517 -0.000852 0.017114 2.52518 2.32141 6.38145 -0.002517 0.000852 0.017114 1.19885 14.34792 6.97317 0.047308 -0.037522 -0.019844 1.19885 1.70768 6.97317 0.047308 0.037522 -0.019844 7.66840 10.20656 6.88229 -0.008776 0.017210 0.036628 7.66840 5.84904 6.88229 -0.008776 -0.017210 0.036628 6.16837 9.68534 6.88842 0.026393 0.016666 0.011766 6.16837 6.37026 6.88842 0.026393 -0.016666 0.011766 0.73843 10.04638 3.96430 0.051919 0.029202 0.034304 0.73843 6.00922 3.96430 0.051919 -0.029202 0.034304 1.32479 11.17691 4.88562 -0.047435 -0.038984 -0.066158 1.32479 4.87869 4.88562 -0.047435 0.038984 -0.066158 2.55545 8.02780 1.93338 -0.055044 0.000000 -0.022865 3.85152 8.02780 1.01658 0.024882 0.000000 -0.048712 0.36202 0.00000 15.89963 -0.032357 0.000000 0.085413 5.49583 8.02780 9.83655 -0.016467 0.000000 -0.032256 9.18898 0.00000 17.26854 0.036124 0.000000 0.001483 6.40196 8.02780 8.57538 -0.025876 0.000000 -0.024499 6.26775 0.00000 6.30440 -0.026226 0.000000 -0.025386 1.07133 0.00000 9.65010 0.046355 0.000000 0.034850 5.00465 8.02780 16.15644 0.030902 0.000000 0.092335 9.19378 8.02780 19.64908 -0.033305 0.000000 -0.046214 5.73374 0.00000 7.76750 -0.008980 0.000000 -0.016709 1.57401 0.00000 8.16194 0.038141 0.000000 0.022627 4.48725 8.02780 17.64184 0.029881 0.000000 -0.023795 0.35350 8.02780 18.28205 0.057060 0.000000 0.031702 5.65725 2.45915 12.85774 0.012334 0.016173 0.018556 5.65725 13.59645 12.85774 0.012334 -0.016173 0.018556 1.54312 2.63656 2.74906 0.032233 -0.084584 0.032619 1.54312 13.41904 2.74906 0.032233 0.084584 0.032619 0.32648 10.44874 12.78601 0.048208 -0.057059 0.044906 0.32648 5.60686 12.78601 0.048208 0.057059 0.044906 6.45454 1.90391 14.11327 0.006777 0.040643 -0.017463 6.45454 14.15169 14.11327 0.006777 -0.040643 -0.017463 0.59359 2.10880 1.61837 0.022031 -0.079597 -0.057469 0.59359 13.94680 1.61837 0.022031 0.079597 -0.057469 9.01456 9.97841 11.57495 -0.008476 -0.048291 -0.004606 9.01456 6.07719 11.57495 -0.008476 0.048291 -0.004606 1.31268 5.78309 16.27901 -0.032473 0.054483 0.068643 1.31268 10.27251 16.27901 -0.032473 -0.054483 0.068643 4.70938 13.90662 9.47317 0.029846 -0.014095 -0.034603 4.70938 2.14898 9.47317 0.029846 0.014095 -0.034603 9.56704 6.30820 16.87566 -0.010117 0.034054 0.001890 9.56704 9.74740 16.87566 -0.010117 -0.034054 0.001890 6.07970 14.29283 8.86016 0.015949 0.016932 0.017343 6.07970 1.76277 8.86016 0.015949 -0.016932 0.017343 6.45865 2.17836 16.70902 -0.016472 -0.023179 0.053605 6.45865 13.87724 16.70902 -0.016472 0.023179 0.053605 9.19823 10.20996 9.08364 0.020533 -0.006731 0.006526 9.19823 5.84564 9.08364 0.020533 0.006731 0.006526 4.94814 1.67995 16.74068 0.048965 0.011190 0.025132 4.94814 14.37565 16.74068 0.048965 -0.011190 0.025132 1.07967 9.75056 8.89432 0.006426 -0.020512 0.005410 1.07967 6.30504 8.89432 0.006426 0.020512 0.005410 9.28160 2.01143 13.85620 0.011248 0.054382 -0.014272 9.28160 14.04417 13.85620 0.011248 -0.054382 -0.014272 7.42031 2.04453 1.80218 -0.001687 0.109979 -0.024023 7.42031 14.01107 1.80218 -0.001687 -0.109979 -0.024023 6.26303 10.05974 11.93676 -0.006255 0.012202 0.002474 6.26303 5.99586 11.93676 -0.006255 -0.012202 0.002474 0.07639 3.16348 14.84349 -0.019229 -0.003837 -0.055714 0.07639 12.89212 14.84349 -0.019229 0.003837 -0.055714 7.23242 3.48657 1.12036 -0.074018 -0.028108 0.051631 7.23242 12.56903 1.12036 -0.074018 0.028108 0.051631 6.02200 11.25485 10.97257 -0.008647 -0.003066 0.043385 6.02200 4.80075 10.97257 -0.008647 0.003066 0.043385 5.90358 0.00000 3.84991 0.012864 0.000000 -0.060239 1.24454 0.00000 11.87096 -0.024104 0.000000 0.027190 4.67262 8.02780 13.65779 0.026897 0.000000 -0.022415 4.54429 0.00000 4.68203 -0.016892 0.000000 -0.021674 2.67056 0.00000 11.09185 0.042273 0.000000 -0.005602 3.33248 8.02780 14.52930 -0.039825 0.000000 -0.003606 8.06502 8.02780 1.84363 0.043571 0.000000 -0.029274 4.63834 8.02780 4.11097 -0.017820 0.000000 0.009766 5.63245 13.00659 4.30237 0.002654 -0.009469 0.014090 5.63245 3.04901 4.30237 0.002654 0.009469 0.014090 0.10152 0.00000 4.19819 0.011605 0.000000 0.008030 7.10370 0.00000 11.84723 0.008251 0.000000 0.021929 8.45869 8.02780 14.14620 -0.019051 0.000000 0.011089 3.45525 0.00000 14.11872 -0.011211 0.000000 -0.011537 3.66094 0.00000 1.56433 -0.053523 0.000000 -0.021478 2.43990 8.02780 11.74383 0.017955 0.000000 -0.040075 4.42105 4.96090 14.12318 0.007603 -0.005044 0.018626 4.42105 11.09470 14.12318 0.007603 0.005044 0.018626 2.80650 5.16093 2.03346 0.012913 -0.003061 -0.019030 2.80650 10.89467 2.03346 0.012913 0.003061 -0.019030 1.63058 12.90480 11.98040 0.000564 0.013432 0.008306 1.63058 3.15080 11.98040 0.000564 -0.013432 0.008306 1.31809 8.02780 3.60676 0.004974 0.000000 -0.064928 7.61510 8.02780 5.02828 -0.018605 0.000000 -0.033642 2.83226 14.16579 3.97068 0.002280 0.015198 -0.026736 2.83226 1.88981 3.97068 0.002280 -0.015198 -0.026736 0.24242 0.00000 13.50411 -0.026638 0.000000 0.060686 6.77146 0.00000 2.01182 -0.030323 0.000000 -0.013446 5.70888 8.02780 11.86797 -0.012895 0.000000 0.000066 6.49082 0.00000 14.92048 -0.008091 0.000000 -0.025755 0.69012 0.00000 1.12241 -0.024844 0.000000 -0.048569 9.07686 8.02780 10.51671 -0.016030 0.000000 -0.025405 1.56368 6.21026 14.07015 0.022136 0.013909 0.031134 1.56368 9.84534 14.07015 0.022136 -0.013909 0.031134 5.70444 6.01310 1.47825 -0.037408 -0.007673 -0.023838 5.70444 10.04250 1.47825 -0.037408 0.007673 -0.023838 4.39714 14.28404 11.41927 0.011922 -0.026633 0.022479 4.39714 1.77156 11.41927 0.011922 0.026633 0.022479 ----------------------------------------------------------------------------------- total drift: -0.309449 0.000000 -0.003247 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.4874121296 eV energy without entropy= -1366.4477171936 energy(sigma->0) = -1366.46756466 d Force = 0.1262087E-01[ 0.106E-01, 0.146E-01] d Energy = 0.1270433E-01-0.835E-04 d Force = 0.1116148E+03[ 0.112E+03, 0.112E+03] d Ewald = 0.1116148E+03-0.394E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012704 1 .order -0.012621 -0.014647 -0.010595 (g-gl).g = 0.942E-01 g.g = 0.936E-01 gl.gl = 0.667E-01 g(Force) = 0.936E-01 g(Stress)= 0.000E+00 ortho =-0.217E-02 gamma = 1.41185 trial = 0.16175 opt step = 0.58473 (harmonic = 0.58473) maximal distance =0.02016958 next E = -1366.501182 (d E = -0.02647) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2379233E-01 (-0.2090199E+01) number of electron 1119.9999976 magnetization augmentation part 69.9087999 magnetization free energy = -0.134428618257E+04 energy without entropy= -0.134424349368E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.6113499E-01 (-0.6120430E-01) number of electron 1119.9999975 magnetization augmentation part 70.0258205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5651 0.5651 free energy = -0.134434731755E+04 energy without entropy= -0.134432942950E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2874415E-01 (-0.6123996E-01) number of electron 1119.9999977 magnetization augmentation part 69.7333702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5108 0.8359 0.1856 free energy = -0.134437606170E+04 energy without entropy= -0.134432677136E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.4184260E-01 (-0.2487449E-01) number of electron 1119.9999976 magnetization augmentation part 69.9630415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7829 1.0916 1.0916 0.1655 free energy = -0.134433421910E+04 energy without entropy= -0.134430177485E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1145664E-03 (-0.1856768E-02) number of electron 1119.9999976 magnetization augmentation part 69.9029781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8294 1.7253 1.0403 0.3885 0.1637 free energy = -0.134433433366E+04 energy without entropy= -0.134429111504E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1260263E-03 (-0.4841613E-02) number of electron 1119.9999976 magnetization augmentation part 69.9131071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8402 1.9506 0.9199 0.9199 0.1638 0.2471 free energy = -0.134433420764E+04 energy without entropy= -0.134429207047E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.9584031E-03 (-0.9598073E-03) number of electron 1119.9999976 magnetization augmentation part 69.9438528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8931 2.2581 0.9612 0.9612 0.7652 0.1641 0.2489 free energy = -0.134433324923E+04 energy without entropy= -0.134429701417E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1824806E-03 (-0.4948662E-04) number of electron 1119.9999976 magnetization augmentation part 69.9162321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9288 2.4246 1.1152 1.1152 0.7172 0.7172 0.1642 0.2483 free energy = -0.134433306675E+04 energy without entropy= -0.134429190078E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2207021E-04 (-0.1542416E-04) number of electron 1119.9999976 magnetization augmentation part 69.9162321 magnetization free energy = -0.134433304468E+04 energy without entropy= -0.134429337615E+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 -40.1267 2 -40.0734 3 -39.8984 4 -39.8984 5 -44.2658 6 -44.2658 7 -42.8822 8 -42.8822 9 -42.7609 10 -42.8883 11 -41.3967 12 -41.3967 13 -39.9011 14 -39.9011 15 -42.7608 16 -42.7608 17 -94.9486 18 -94.9486 19 -94.9396 20 -94.9396 21 -99.5303 22 -99.5303 23 -99.1339 24 -99.1339 25 -96.5418 26 -96.5418 27 -98.4006 28 -98.4006 29 -96.3182 30 -96.3182 31 -98.1387 32 -98.1387 33 -74.7448 34 -74.7448 35 -74.7213 36 -74.7213 37 -74.7426 38 -74.7426 39 -74.8768 40 -74.8768 41 -74.8698 42 -74.8698 43 -74.6919 44 -74.6919 45 -74.1155 46 -74.1155 47 -74.1202 48 -74.1202 49 -76.3381 50 -75.9379 51 -75.9379 52 -75.9670 53 -75.9670 54 -78.6704 55 -78.6704 56 -78.9966 57 -78.9966 58 -78.9707 59 -78.9707 60 -79.1427 61 -79.1427 62 -78.7874 63 -78.7874 64 -78.7777 65 -78.7777 66 -79.3557 67 -79.3557 68 -78.5919 69 -78.5919 70 -79.2724 71 -80.1967 72 -80.1967 73 -79.1300 74 -79.1300 75 -79.4114 76 -79.4114 77 -79.9357 78 -79.9357 79 -79.4040 80 -75.8360 81 -75.8360 82 -77.7504 83 -77.7504 84 -75.9800 85 -75.9800 86 -77.9717 87 -77.9717 88 -75.9818 89 -75.9818 90 -77.9541 91 -77.9541 92 -76.2021 93 -76.2021 94 -78.1443 95 -78.1443 96 -75.9631 97 -75.9631 98 -77.9362 99 -77.9362 100 -75.9701 101 -75.9701 102 -77.8549 103 -77.8549 104 -76.3194 105 -76.3194 106 -77.7785 107 -77.7785 108 -75.7957 109 -75.7957 110 -77.3651 111 -77.3651 112 -76.6103 113 -78.5259 114 -78.8529 115 -78.1797 116 -76.2117 117 -76.5549 118 -77.4412 119 -77.4412 120 -80.1651 121 -80.1651 122 -77.5831 123 -77.5831 124 -76.2522 125 -76.2522 126 -78.1567 127 -78.1567 128 -76.5910 129 -76.5910 130 -78.9237 131 -78.9237 132 -77.1380 133 -77.1380 134 -80.6625 135 -80.6625 136 -77.7808 137 -77.7808 138 -79.5618 139 -77.7711 140 -77.2198 141 -40.1589 142 -40.3087 143 -39.7264 144 -39.7264 145 -39.0246 146 -39.0246 147 -39.6385 148 -39.6385 149 -39.0749 150 -39.0749 151 -43.1217 152 -43.0690 153 -43.0878 154 -43.0878 155 -43.4712 156 -43.4712 157 -42.8597 158 -42.8597 159 -42.7290 160 -42.7290 161 -43.2493 162 -43.2493 163 -43.0376 164 -43.0376 165 -43.4849 166 -43.4849 167 -42.6783 168 -42.6783 169 -43.1987 170 -43.1967 171 -40.4814 172 -41.5445 173 -40.4163 174 -42.5647 175 -42.3831 176 -40.7298 177 -39.7927 178 -40.3622 179 -42.7848 180 -42.5412 181 -40.1544 182 -40.4695 183 -40.8507 184 -40.8507 185 -43.1664 186 -43.1664 187 -40.5212 188 -40.5212 189 -40.7050 190 -40.7050 191 -43.3146 192 -43.3146 193 -41.2791 194 -41.2791 195 -39.9291 196 -39.9291 197 -41.1356 198 -41.1356 199 -39.8540 200 -39.8540 201 -41.7971 202 -41.7971 203 -40.3980 204 -40.3980 205 -42.5152 206 -42.5152 207 -40.2057 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0.000101 -0.011377 0.013138 5.63239 3.04583 4.30329 0.000101 0.011377 0.013138 0.10923 0.00000 4.20143 -0.003474 0.000000 0.007444 7.10240 0.00000 11.84738 0.004838 0.000000 0.020486 8.46142 8.02780 14.14669 -0.034104 0.000000 0.027072 3.45190 0.00000 14.11895 -0.008385 0.000000 -0.022772 3.65163 0.00000 1.55025 -0.033155 0.000000 -0.011081 2.43507 8.02780 11.74354 0.025546 0.000000 -0.048013 4.42139 4.96199 14.12507 0.012547 -0.005544 0.026305 4.42139 11.09361 14.12507 0.012547 0.005544 0.026305 2.80383 5.16237 2.02999 0.006425 -0.003293 -0.010779 2.80383 10.89323 2.02999 0.006425 0.003293 -0.010779 1.62847 12.90208 11.98060 0.005524 0.022361 0.008997 1.62847 3.15352 11.98060 0.005524 -0.022361 0.008997 1.31055 8.02780 3.59550 0.016037 0.000000 -0.065571 7.60927 8.02780 5.02152 -0.020393 0.000000 -0.025169 2.83167 14.16634 3.95990 0.004311 0.010787 -0.026144 2.83167 1.88926 3.95990 0.004311 -0.010787 -0.026144 0.23945 0.00000 13.50420 -0.023571 0.000000 0.059726 6.76523 0.00000 2.00862 -0.030432 0.000000 -0.023561 5.70877 8.02780 11.86776 -0.021100 0.000000 0.003421 6.48903 0.00000 14.91646 -0.010346 0.000000 -0.013063 0.68152 0.00000 1.12514 -0.025594 0.000000 -0.055065 9.07103 8.02780 10.51062 -0.011267 0.000000 -0.020694 1.56388 6.21097 14.06605 0.020781 0.013187 0.036008 1.56388 9.84463 14.06605 0.020781 -0.013187 0.036008 5.70200 6.00675 1.47294 -0.031120 -0.004010 -0.022969 5.70200 10.04885 1.47294 -0.031120 0.004010 -0.022969 4.39575 14.28279 11.41624 0.014084 -0.027113 0.043551 4.39575 1.77281 11.41624 0.014084 0.027113 0.043551 ----------------------------------------------------------------------------------- total drift: -0.309847 -0.000000 -0.005658 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.5021020819 eV energy without entropy= -1366.4624335476 energy(sigma->0) = -1366.48226781 d Force = 0.1471002E-01[ 0.171E-02, 0.277E-01] d Energy = 0.1468995E-01 0.201E-04 d Force = 0.2919797E+03[ 0.292E+03, 0.292E+03] d Ewald = 0.2919798E+03-0.163E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1068201E-01 (-0.3823366E+00) number of electron 1119.9999980 magnetization augmentation part 69.9328194 magnetization free energy = -0.134434374876E+04 energy without entropy= -0.134430396630E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1031729E-01 (-0.1233963E-01) number of electron 1119.9999980 magnetization augmentation part 69.9351660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7798 0.7798 free energy = -0.134435406605E+04 energy without entropy= -0.134431430134E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.1751803E-02 (-0.7438878E-02) number of electron 1119.9999980 magnetization augmentation part 69.9187698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6161 0.9498 0.2824 free energy = -0.134435581785E+04 energy without entropy= -0.134431391040E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2817823E-02 (-0.4103275E-02) number of electron 1119.9999980 magnetization augmentation part 69.9658588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5329 0.9589 0.4303 0.2096 free energy = -0.134435300003E+04 energy without entropy= -0.134431962376E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.2477812E-03 (-0.1494785E-03) number of electron 1119.9999980 magnetization augmentation part 69.8958851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7784 1.8070 0.9443 0.2416 0.1207 free energy = -0.134435324781E+04 energy without entropy= -0.134430810886E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1106451E-02 (-0.3083426E-03) number of electron 1119.9999980 magnetization augmentation part 69.9323043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8638 2.2036 0.9737 0.7781 0.2421 0.1217 free energy = -0.134435214136E+04 energy without entropy= -0.134431228934E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.4161368E-04 (-0.3439455E-04) number of electron 1119.9999980 magnetization augmentation part 69.9323043 magnetization free energy = -0.134435218297E+04 energy without entropy= -0.134431217925E+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 -40.1220 2 -40.0793 3 -39.9054 4 -39.9054 5 -44.2624 6 -44.2624 7 -42.8885 8 -42.8885 9 -42.7565 10 -42.8915 11 -41.3968 12 -41.3968 13 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-98.2899 251 -96.4832 252 -95.4165 253 -97.5057 254 -96.1641 255 -95.4867 256 -95.4867 257 -98.0057 258 -98.0057 259 -95.9290 260 -95.9290 E-fermi : -0.6987 XC(G=0): -5.2761 alpha+bet : -4.4302 Fermi energy: -0.6986694789 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6434 2.00000 2 -33.3236 2.00000 3 -33.2897 2.00000 4 -33.2895 2.00000 5 -32.7232 2.00000 6 -32.6736 2.00000 7 -32.5839 2.00000 8 -32.5838 2.00000 9 -30.8295 2.00000 10 -30.6033 2.00000 11 -30.3321 2.00000 12 -30.3321 2.00000 13 -30.2704 2.00000 14 -29.9137 2.00000 15 -29.7798 2.00000 16 -29.7796 2.00000 17 -27.9594 2.00000 18 -27.9521 2.00000 19 -27.4863 2.00000 20 -27.4810 2.00000 21 -26.8053 2.00000 22 -26.7997 2.00000 23 -26.5581 2.00000 24 -26.5523 2.00000 25 -25.2243 2.00000 26 -25.2226 2.00000 27 -24.9117 2.00000 28 -24.9057 2.00000 29 -24.7462 2.00000 30 -24.7434 2.00000 31 -24.6960 2.00000 32 -24.6935 2.00000 33 -24.6685 2.00000 34 -24.6641 2.00000 35 -24.4951 2.00000 36 -24.4915 2.00000 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-0.056566 8.08134 13.56605 19.10325 0.058754 0.039582 -0.056566 9.55639 1.83165 18.90607 -0.045680 -0.024872 0.044328 9.55639 14.22395 18.90607 -0.045680 0.024872 0.044328 1.55524 8.02780 6.09030 -0.023277 0.000000 -0.023691 0.82820 8.02780 7.47859 -0.006561 0.000000 0.022931 6.91445 10.51592 2.86970 0.008382 -0.020775 0.005719 6.91445 5.53968 2.86970 0.008382 0.020775 0.005719 7.73380 9.91968 4.13223 -0.000315 0.020187 -0.034020 7.73380 6.13592 4.13223 -0.000315 -0.020187 -0.034020 2.52839 13.73061 6.37606 0.001739 -0.006542 0.023749 2.52839 2.32499 6.37606 0.001739 0.006542 0.023749 1.20558 14.35046 6.96594 0.010111 -0.032002 -0.019504 1.20558 1.70514 6.96594 0.010111 0.032002 -0.019504 7.67574 10.20608 6.88811 0.043891 0.019065 0.013144 7.67574 5.84952 6.88811 0.043891 -0.019065 0.013144 6.17719 9.68410 6.88591 0.014108 0.011717 0.006386 6.17719 6.37150 6.88591 0.014108 -0.011717 0.006386 0.73019 10.04806 3.96862 0.050868 0.049781 0.016482 0.73019 6.00754 3.96862 0.050868 -0.049781 0.016482 1.32315 11.17158 4.89222 -0.041496 -0.015137 -0.084815 1.32315 4.88402 4.89222 -0.041496 0.015137 -0.084815 2.55667 8.02780 1.91782 -0.060371 0.000000 -0.021367 3.85532 8.02780 1.00524 0.016767 0.000000 -0.051279 0.34995 0.00000 15.90225 -0.046052 0.000000 -0.029372 5.48978 8.02780 9.83625 0.015983 0.000000 -0.007299 9.17925 0.00000 17.27027 0.002698 0.000000 0.018020 6.39945 8.02780 8.57408 -0.034681 0.000000 0.006548 6.27078 0.00000 6.30403 -0.010526 0.000000 -0.015722 1.07857 0.00000 9.64988 0.037267 0.000000 0.034819 5.00487 8.02780 16.15911 0.003554 0.000000 0.020509 9.18089 8.02780 19.66289 -0.023020 0.000000 0.057986 5.73571 0.00000 7.76589 -0.000080 0.000000 -0.015857 1.57627 0.00000 8.15854 0.033234 0.000000 0.033540 4.48495 8.02780 17.64211 -0.007951 0.000000 -0.002085 0.34904 8.02780 18.30239 0.012303 0.000000 0.044657 5.65725 2.46292 12.85773 -0.020295 -0.002473 -0.007246 5.65725 13.59268 12.85773 -0.020295 0.002473 -0.007246 1.54556 2.64036 2.73235 -0.031579 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16.71228 0.009971 0.014787 0.040412 9.20120 10.21364 9.08344 0.010165 -0.014943 0.020865 9.20120 5.84196 9.08344 0.010165 0.014943 0.020865 4.95611 1.67571 16.73688 0.019994 0.004632 0.013413 4.95611 14.37989 16.73688 0.019994 -0.004632 0.013413 1.08246 9.75274 8.89065 0.002811 -0.023089 0.009160 1.08246 6.30286 8.89065 0.002811 0.023089 0.009160 9.28018 2.01259 13.85574 0.014802 0.034919 -0.011861 9.28018 14.04301 13.85574 0.014802 -0.034919 -0.011861 7.41601 2.05458 1.79203 -0.007777 0.038962 -0.018784 7.41601 14.00102 1.79203 -0.007777 -0.038962 -0.018784 6.25886 10.06055 11.93759 -0.000993 -0.008589 0.012594 6.25886 5.99505 11.93759 -0.000993 0.008589 0.012594 0.07749 3.16251 14.84266 0.009385 0.013902 0.011547 0.07749 12.89309 14.84266 0.009385 -0.013902 0.011547 7.21954 3.50480 1.13431 -0.082292 -0.016590 0.038420 7.21954 12.55080 1.13431 -0.082292 0.016590 0.038420 6.02100 11.25729 10.97729 -0.020526 0.011244 0.009932 6.02100 4.79831 10.97729 -0.020526 -0.011244 0.009932 5.90492 0.00000 3.84396 0.008706 0.000000 -0.018496 1.24785 0.00000 11.87524 -0.017492 0.000000 -0.007933 4.67679 8.02780 13.65648 -0.015301 0.000000 0.079703 4.54766 0.00000 4.67650 0.014143 0.000000 -0.007222 2.67410 0.00000 11.09394 0.012640 0.000000 -0.008231 3.33192 8.02780 14.52474 0.039788 0.000000 0.007096 8.06689 8.02780 1.82904 0.016485 0.000000 -0.030874 4.63042 8.02780 4.10756 -0.018575 0.000000 0.009707 5.63236 13.01085 4.30380 0.003216 -0.009164 0.013612 5.63236 3.04475 4.30380 0.003216 0.009164 0.013612 0.11213 0.00000 4.20276 -0.006896 0.000000 0.005253 7.10197 0.00000 11.84768 0.003850 0.000000 0.017120 8.46205 8.02780 14.14719 -0.039494 0.000000 0.027876 3.45052 0.00000 14.11877 -0.008655 0.000000 -0.027653 3.64768 0.00000 1.54474 -0.025033 0.000000 -0.012076 2.43353 8.02780 11.74286 0.027451 0.000000 -0.049210 4.42166 4.96234 14.12611 0.015643 -0.003858 0.024541 4.42166 11.09326 14.12611 0.015643 0.003858 0.024541 2.80288 5.16288 2.02854 0.002731 -0.003219 -0.010539 2.80288 10.89272 2.02854 0.002731 0.003219 -0.010539 1.62773 12.90131 11.98078 0.006099 0.021564 0.012140 1.62773 3.15429 11.98078 0.006099 -0.021564 0.012140 1.30786 8.02780 3.59042 0.017957 0.000000 -0.070376 7.60681 8.02780 5.01864 -0.020593 0.000000 -0.025007 2.83149 14.16668 3.95548 -0.000173 0.007600 -0.030657 2.83149 1.88892 3.95548 -0.000173 -0.007600 -0.030657 0.23803 0.00000 13.50495 -0.019797 0.000000 0.054091 6.76249 0.00000 2.00711 -0.036774 0.000000 -0.024205 5.70848 8.02780 11.86773 -0.022307 0.000000 0.002212 6.48822 0.00000 14.91477 -0.011473 0.000000 -0.008711 0.67793 0.00000 1.12553 -0.026735 0.000000 -0.055352 9.06867 8.02780 10.50805 -0.009476 0.000000 -0.022155 1.56420 6.21140 14.06492 0.014024 0.011555 0.029282 1.56420 9.84420 14.06492 0.014024 -0.011555 0.029282 5.70070 6.00428 1.47064 -0.026941 -0.002994 -0.022146 5.70070 10.05132 1.47064 -0.026941 0.002994 -0.022146 4.39539 14.28199 11.41561 0.011565 -0.026161 0.046602 4.39539 1.77361 11.41561 0.011565 0.026161 0.046602 ----------------------------------------------------------------------------------- total drift: -0.211367 0.000000 0.018012 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.5171170744 eV energy without entropy= -1366.4771133571 energy(sigma->0) = -1366.49711522 d Force = 0.1475684E-01[ 0.101E-01, 0.194E-01] d Energy = 0.1501499E-01-0.258E-03 d Force = 0.1145562E+03[ 0.115E+03, 0.115E+03] d Ewald = 0.1145562E+03-0.629E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015015 1 .order -0.014757 -0.019424 -0.010089 (g-gl).g = 0.613E-01 g.g = 0.762E-01 gl.gl = 0.936E-01 g(Force) = 0.762E-01 g(Stress)= 0.000E+00 ortho = 0.405E-02 gamma = 0.65530 trial = 0.24635 opt step = 0.51260 (harmonic = 0.51260) maximal distance =0.01197045 next E = -1366.522311 (d E = -0.02021) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3667880E-03 (-0.4464593E+00) number of electron 1119.9999983 magnetization augmentation part 69.9422107 magnetization free energy = -0.134435250815E+04 energy without entropy= -0.134431289739E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1190567E-01 (-0.1416429E-01) number of electron 1119.9999983 magnetization augmentation part 69.9484755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8104 0.8104 free energy = -0.134436441382E+04 energy without entropy= -0.134432553842E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.2306673E-02 (-0.7255465E-02) number of electron 1119.9999982 magnetization augmentation part 69.9061596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5984 0.9470 0.2498 free energy = -0.134436672049E+04 energy without entropy= -0.134432191787E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2288513E-02 (-0.4030519E-02) number of electron 1119.9999983 magnetization augmentation part 69.9942303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4959 0.9698 0.3651 0.1527 free energy = -0.134436443198E+04 energy without entropy= -0.134433549392E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1465117E-02 (-0.2646862E-03) number of electron 1119.9999983 magnetization augmentation part 69.9236151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7342 1.6659 0.9229 0.2220 0.1261 free energy = -0.134436296686E+04 energy without entropy= -0.134432054973E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.6102087E-03 (-0.3736089E-03) number of electron 1119.9999983 magnetization augmentation part 69.9448394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8825 2.2026 0.9298 0.9298 0.2244 0.1259 free energy = -0.134436235665E+04 energy without entropy= -0.134432327728E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.3253848E-04 (-0.3855607E-04) number of electron 1119.9999983 magnetization augmentation part 69.9448394 magnetization free energy = -0.134436238919E+04 energy without entropy= -0.134432259048E+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 -40.1177 2 -40.0865 3 -39.9146 4 -39.9146 5 -44.2580 6 -44.2580 7 -42.8954 8 -42.8954 9 -42.7509 10 -42.8946 11 -41.3961 12 -41.3961 13 -39.9004 14 -39.9004 15 -42.7613 16 -42.7613 17 -94.9497 18 -94.9497 19 -94.9267 20 -94.9267 21 -99.5108 22 -99.5108 23 -99.1318 24 -99.1318 25 -96.5321 26 -96.5321 27 -98.3968 28 -98.3968 29 -96.3209 30 -96.3209 31 -98.1450 32 -98.1450 33 -74.7362 34 -74.7362 35 -74.7566 36 -74.7566 37 -74.7145 38 -74.7145 39 -74.8772 40 -74.8772 41 -74.8588 42 -74.8588 43 -74.6864 44 -74.6864 45 -74.1047 46 -74.1047 47 -74.1157 48 -74.1157 49 -76.3460 50 -75.9508 51 -75.9508 52 -75.9801 53 -75.9801 54 -78.6566 55 -78.6566 56 -78.9880 57 -78.9880 58 -78.9403 59 -78.9403 60 -79.1351 61 -79.1351 62 -78.7914 63 -78.7914 64 -78.7836 65 -78.7836 66 -79.3369 67 -79.3369 68 -78.5835 69 -78.5835 70 -79.2842 71 -80.1900 72 -80.1900 73 -79.1542 74 -79.1542 75 -79.4166 76 -79.4166 77 -79.9397 78 -79.9397 79 -79.4019 80 -75.8146 81 -75.8146 82 -77.7725 83 -77.7725 84 -75.9837 85 -75.9837 86 -77.9654 87 -77.9654 88 -75.9832 89 -75.9832 90 -77.9708 91 -77.9708 92 -76.1833 93 -76.1833 94 -78.1207 95 -78.1207 96 -75.9920 97 -75.9920 98 -77.9361 99 -77.9361 100 -75.9815 101 -75.9815 102 -77.8661 103 -77.8661 104 -76.2961 105 -76.2961 106 -77.7816 107 -77.7816 108 -75.7745 109 -75.7745 110 -77.3560 111 -77.3560 112 -76.6256 113 -78.5312 114 -78.8333 115 -78.1755 116 -76.2237 117 -76.5392 118 -77.4416 119 -77.4416 120 -80.1524 121 -80.1524 122 -77.5751 123 -77.5751 124 -76.2593 125 -76.2593 126 -78.1494 127 -78.1494 128 -76.6134 129 -76.6134 130 -78.9223 131 -78.9223 132 -77.1421 133 -77.1421 134 -80.6703 135 -80.6703 136 -77.7817 137 -77.7817 138 -79.5417 139 -77.7752 140 -77.2079 141 -40.1857 142 -40.2887 143 -39.7146 144 -39.7146 145 -39.0700 146 -39.0700 147 -39.6466 148 -39.6466 149 -39.1006 150 -39.1006 151 -43.1596 152 -43.0655 153 -43.0799 154 -43.0799 155 -43.4251 156 -43.4251 157 -42.8809 158 -42.8809 159 -42.8111 160 -42.8111 161 -43.2679 162 -43.2679 163 -43.0532 164 -43.0532 165 -43.5074 166 -43.5074 167 -42.7265 168 -42.7265 169 -43.1798 170 -43.2267 171 -40.4967 172 -41.5578 173 -40.4275 174 -42.6116 175 -42.3588 176 -40.6989 177 -39.8538 178 -40.3774 179 -42.7757 180 -42.5657 181 -40.1781 182 -40.4219 183 -40.8650 184 -40.8650 185 -43.1137 186 -43.1137 187 -40.4737 188 -40.4737 189 -40.7114 190 -40.7114 191 -43.2770 192 -43.2770 193 -41.2738 194 -41.2738 195 -39.9686 196 -39.9686 197 -41.1393 198 -41.1393 199 -39.8710 200 -39.8710 201 -41.8094 202 -41.8094 203 -40.4531 204 -40.4531 205 -42.5200 206 -42.5200 207 -40.2541 208 -40.2541 209 -42.2465 210 -42.2465 211 -40.7794 212 -40.7794 213 -43.7313 214 -43.7313 215 -41.2326 216 -41.2326 217 -40.0380 218 -40.0380 219 -44.4080 220 -44.4080 221 -41.4557 222 -41.4557 223 -42.9417 224 -40.9448 225 -40.9335 226 -43.3564 227 -41.3918 228 -40.9294 229 -40.9402 230 -39.9466 231 -39.8428 232 -39.8428 233 -40.0025 234 -38.1037 235 -37.5470 236 -37.1783 237 -40.6095 238 -37.8641 239 -37.0397 240 -37.0397 241 -40.5759 242 -40.5759 243 -37.6016 244 -37.6016 245 -98.5955 246 -98.0801 247 -98.1126 248 -98.1126 249 -96.1279 250 -98.2795 251 -96.4800 252 -95.4208 253 -97.5095 254 -96.1635 255 -95.4883 256 -95.4883 257 -98.0065 258 -98.0065 259 -95.9255 260 -95.9255 E-fermi : -0.6963 XC(G=0): -5.2760 alpha+bet : -4.4302 Fermi energy: -0.6963133886 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6457 2.00000 2 -33.3215 2.00000 3 -33.2906 2.00000 4 -33.2904 2.00000 5 -32.7219 2.00000 6 -32.6746 2.00000 7 -32.5781 2.00000 8 -32.5779 2.00000 9 -30.8248 2.00000 10 -30.6007 2.00000 11 -30.3312 2.00000 12 -30.3312 2.00000 13 -30.2671 2.00000 14 -29.9146 2.00000 15 -29.7741 2.00000 16 -29.7740 2.00000 17 -27.9594 2.00000 18 -27.9521 2.00000 19 -27.4815 2.00000 20 -27.4762 2.00000 21 -26.8094 2.00000 22 -26.8039 2.00000 23 -26.5602 2.00000 24 -26.5544 2.00000 25 -25.2380 2.00000 26 -25.2363 2.00000 27 -24.9087 2.00000 28 -24.9027 2.00000 29 -24.7387 2.00000 30 -24.7358 2.00000 31 -24.6795 2.00000 32 -24.6771 2.00000 33 -24.6605 2.00000 34 -24.6560 2.00000 35 -24.5036 2.00000 36 -24.5001 2.00000 37 -24.2189 2.00000 38 -24.1273 2.00000 39 -24.1126 2.00000 40 -24.0657 2.00000 41 -24.0260 2.00000 42 -24.0185 2.00000 43 -23.9880 2.00000 44 -23.7821 2.00000 45 -23.7512 2.00000 46 -23.7493 2.00000 47 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7.48026 0.014996 0.000000 0.014320 6.91482 10.51620 2.86763 0.020153 -0.014032 0.008994 6.91482 5.53940 2.86763 0.020153 0.014032 0.008994 7.73223 9.91749 4.13064 0.005129 0.073343 -0.075775 7.73223 6.13811 4.13064 0.005129 -0.073343 -0.075775 2.52938 13.72947 6.37468 0.000146 -0.005227 0.023880 2.52938 2.32613 6.37468 0.000146 0.005227 0.023880 1.20852 14.35040 6.96385 -0.089660 0.029829 -0.049985 1.20852 1.70520 6.96385 -0.089660 -0.029829 -0.049985 7.67811 10.20613 6.89009 0.071942 0.017322 -0.001601 7.67811 5.84947 6.89009 0.071942 -0.017322 -0.001601 6.18004 9.68393 6.88531 0.004830 0.001742 -0.003448 6.18004 6.37167 6.88531 0.004830 -0.001742 -0.003448 0.72824 10.04931 3.97011 0.047555 0.016110 0.011091 0.72824 6.00629 3.97011 0.047555 -0.016110 0.011091 1.32194 11.16967 4.89284 -0.001226 0.005373 -0.017896 1.32194 4.88593 4.89284 -0.001226 -0.005373 -0.017896 2.55633 8.02780 1.91328 -0.043778 0.000000 -0.055522 3.85609 8.02780 1.00132 0.075841 0.000000 -0.044458 0.34590 0.00000 15.90288 -0.044183 0.000000 -0.044046 5.48802 8.02780 9.83597 0.028639 0.000000 0.008096 9.17626 0.00000 17.27097 0.014766 0.000000 0.016429 6.39764 8.02780 8.57388 0.053636 0.000000 -0.008110 6.27153 0.00000 6.30367 -0.003682 0.000000 -0.003907 1.08122 0.00000 9.65044 0.021672 0.000000 0.000181 5.00527 8.02780 16.16096 -0.031033 0.000000 -0.081796 9.17678 8.02780 19.66702 -0.017515 0.000000 0.120143 5.73640 0.00000 7.76517 -0.011187 0.000000 -0.005899 1.57687 0.00000 8.15810 0.077929 0.000000 0.003087 4.48442 8.02780 17.64208 -0.033561 0.000000 0.008522 0.34850 8.02780 18.30861 -0.065815 0.000000 0.076054 5.65723 2.46410 12.85780 -0.038712 -0.011037 -0.023495 5.65723 13.59150 12.85780 -0.038712 0.011037 -0.023495 1.54646 2.64078 2.72773 -0.084119 -0.017564 -0.024792 1.54646 13.41482 2.72773 -0.084119 0.017564 -0.024792 0.32266 10.43840 12.78414 -0.062234 0.012112 -0.055164 0.32266 5.61720 12.78414 -0.062234 -0.012112 -0.055164 6.45002 1.90195 14.11110 0.013662 0.010630 0.005802 6.45002 14.15365 14.11110 0.013662 -0.010630 0.005802 0.58917 2.11274 1.60417 0.019708 0.039901 -0.001105 0.58917 13.94286 1.60417 0.019708 -0.039901 -0.001105 9.00505 9.97325 11.57018 -0.007259 -0.008925 0.018320 9.00505 6.08235 11.57018 -0.007259 0.008925 0.018320 1.31624 5.79733 16.27752 0.035344 0.024952 -0.038483 1.31624 10.25827 16.27752 0.035344 -0.024952 -0.038483 4.70853 13.90649 9.47529 0.010004 -0.008562 0.010399 4.70853 2.14911 9.47529 0.010004 0.008562 0.010399 9.57437 6.31938 16.87965 -0.005407 0.003536 0.017514 9.57437 9.73622 16.87965 -0.005407 -0.003536 0.017514 6.07993 14.29343 8.86398 -0.008638 0.009853 0.014489 6.07993 1.76217 8.86398 -0.008638 -0.009853 0.014489 6.46783 2.16693 16.71401 0.072965 -0.014574 -0.003701 6.46783 13.88867 16.71401 0.072965 0.014574 -0.003701 9.20229 10.21461 9.08351 -0.000815 -0.015184 0.027807 9.20229 5.84099 9.08351 -0.000815 0.015184 0.027807 4.95896 1.67467 16.73611 -0.014259 -0.017223 -0.014768 4.95896 14.38093 16.73611 -0.014259 0.017223 -0.014768 1.08365 9.75293 8.88986 -0.036043 0.005792 -0.016696 1.08365 6.30267 8.88986 -0.036043 -0.005792 -0.016696 9.27988 2.01368 13.85551 0.017168 -0.013947 -0.014833 9.27988 14.04192 13.85551 0.017168 0.013947 -0.014833 7.41470 2.05842 1.78886 -0.013484 -0.015356 -0.023241 7.41470 13.99718 1.78886 -0.013484 0.015356 -0.023241 6.25760 10.06063 11.93795 0.000830 0.000220 0.012688 6.25760 5.99497 11.93795 0.000830 -0.000220 0.012688 0.07783 3.16232 14.84235 0.018357 0.017626 0.030185 0.07783 12.89328 14.84235 0.018357 -0.017626 0.030185 7.21507 3.50987 1.13920 -0.098456 0.007315 0.000138 7.21507 12.54573 1.13920 -0.098456 -0.007315 0.000138 6.02068 11.25801 10.97921 -0.038665 0.024194 -0.039379 6.02068 4.79759 10.97921 -0.038665 -0.024194 -0.039379 5.90556 0.00000 3.84143 -0.009637 0.000000 0.048065 1.24862 0.00000 11.87665 -0.010436 0.000000 -0.031428 4.67792 8.02780 13.65684 -0.017926 0.000000 0.078045 4.54863 0.00000 4.67470 0.034131 0.000000 0.002717 2.67540 0.00000 11.09450 -0.000374 0.000000 -0.010512 3.33215 8.02780 14.52345 0.038263 0.000000 0.006436 8.06772 8.02780 1.82432 0.011740 0.000000 -0.028927 4.62789 8.02780 4.10666 -0.015871 0.000000 0.009771 5.63234 13.01202 4.30435 0.004706 -0.006449 0.014474 5.63234 3.04358 4.30435 0.004706 0.006449 0.014474 0.11526 0.00000 4.20419 -0.010542 0.000000 0.008841 7.10150 0.00000 11.84800 0.001260 0.000000 0.013926 8.46274 8.02780 14.14774 -0.042435 0.000000 0.032166 3.44903 0.00000 14.11858 -0.007950 0.000000 -0.034978 3.64341 0.00000 1.53879 -0.019259 0.000000 -0.014610 2.43187 8.02780 11.74213 0.029105 0.000000 -0.053934 4.42196 4.96272 14.12723 0.016092 -0.002409 0.024855 4.42196 11.09288 14.12723 0.016092 0.002409 0.024855 2.80186 5.16343 2.02697 0.000148 -0.002865 -0.007459 2.80186 10.89217 2.02697 0.000148 0.002865 -0.007459 1.62693 12.90048 11.98098 0.008012 0.022756 0.016044 1.62693 3.15512 11.98098 0.008012 -0.022756 0.016044 1.30495 8.02780 3.58494 0.022664 0.000000 -0.073805 7.60415 8.02780 5.01553 -0.019542 0.000000 -0.024325 2.83130 14.16704 3.95069 -0.003899 0.003777 -0.034965 2.83130 1.88856 3.95069 -0.003899 -0.003777 -0.034965 0.23650 0.00000 13.50576 -0.013924 0.000000 0.048381 6.75952 0.00000 2.00549 -0.042134 0.000000 -0.024612 5.70817 8.02780 11.86769 -0.022939 0.000000 0.001319 6.48735 0.00000 14.91295 -0.012324 0.000000 -0.001523 0.67406 0.00000 1.12595 -0.026177 0.000000 -0.056570 9.06612 8.02780 10.50527 -0.005737 0.000000 -0.023093 1.56455 6.21186 14.06369 0.007020 0.009127 0.024292 1.56455 9.84374 14.06369 0.007020 -0.009127 0.024292 5.69929 6.00161 1.46815 -0.021972 -0.001858 -0.020882 5.69929 10.05399 1.46815 -0.021972 0.001858 -0.020882 4.39500 14.28112 11.41492 0.009316 -0.024500 0.051428 4.39500 1.77448 11.41492 0.009316 0.024500 0.051428 ----------------------------------------------------------------------------------- total drift: -0.191393 0.000000 0.089401 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.5228290435 eV energy without entropy= -1366.4830303310 energy(sigma->0) = -1366.50292969 d Force = 0.5632013E-02[ 0.359E-03, 0.109E-01] d Energy = 0.5711969E-02-0.800E-04 d Force = 0.1237992E+03[ 0.124E+03, 0.124E+03] d Ewald = 0.1237993E+03-0.406E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9990465E-02 (-0.2894487E+00) number of electron 1119.9999983 magnetization augmentation part 69.9518425 magnetization free energy = -0.134437234712E+04 energy without entropy= -0.134433377912E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7268465E-02 (-0.8154701E-02) number of electron 1119.9999983 magnetization augmentation part 69.9287184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7907 0.7907 free energy = -0.134437961558E+04 energy without entropy= -0.134433729822E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.4913900E-02 (-0.8720355E-03) number of electron 1119.9999983 magnetization augmentation part 70.0260446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5192 0.8679 0.1704 free energy = -0.134438452948E+04 energy without entropy= -0.134436234622E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5499826E-02 (-0.1784674E-03) number of electron 1119.9999983 magnetization augmentation part 69.9374693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6083 0.8375 0.8375 0.1499 free energy = -0.134437902966E+04 energy without entropy= -0.134433814944E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3234135E-03 (-0.1163395E-02) number of electron 1119.9999983 magnetization augmentation part 69.9493526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7833 1.7543 0.9640 0.1505 0.2644 free energy = -0.134437935307E+04 energy without entropy= -0.134434023929E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5249532E-03 (-0.4343354E-03) number of electron 1119.9999983 magnetization augmentation part 69.9477117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8685 2.1395 0.8899 0.8899 0.1502 0.2729 free energy = -0.134437882812E+04 energy without entropy= -0.134433957649E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.2108220E-04 (-0.2302518E-04) number of electron 1119.9999983 magnetization augmentation part 69.9477117 magnetization free energy = -0.134437884920E+04 energy without entropy= -0.134433941242E+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 -40.1153 2 -40.0824 3 -39.9128 4 -39.9128 5 -44.2596 6 -44.2596 7 -42.8954 8 -42.8954 9 -42.7596 10 -42.8942 11 -41.3913 12 -41.3913 13 -39.8932 14 -39.8932 15 -42.7691 16 -42.7691 17 -94.9455 18 -94.9455 19 -94.9231 20 -94.9231 21 -99.5075 22 -99.5075 23 -99.1318 24 -99.1318 25 -96.5252 26 -96.5252 27 -98.3987 28 -98.3987 29 -96.3163 30 -96.3163 31 -98.1472 32 -98.1472 33 -74.7265 34 -74.7265 35 -74.7503 36 -74.7503 37 -74.7002 38 -74.7002 39 -74.8696 40 -74.8696 41 -74.8539 42 -74.8539 43 -74.6793 44 -74.6793 45 -74.1143 46 -74.1143 47 -74.1203 48 -74.1203 49 -76.3439 50 -75.9517 51 -75.9517 52 -75.9820 53 -75.9820 54 -78.6647 55 -78.6647 56 -78.9793 57 -78.9793 58 -78.9466 59 -78.9466 60 -79.1397 61 -79.1397 62 -78.7868 63 -78.7868 64 -78.7840 65 -78.7840 66 -79.3285 67 -79.3285 68 -78.5791 69 -78.5791 70 -79.2859 71 -80.1938 72 -80.1938 73 -79.1629 74 -79.1629 75 -79.4183 76 -79.4183 77 -79.9466 78 -79.9466 79 -79.3990 80 -75.8172 81 -75.8172 82 -77.7755 83 -77.7755 84 -75.9732 85 -75.9732 86 -77.9717 87 -77.9717 88 -75.9754 89 -75.9754 90 -77.9695 91 -77.9695 92 -76.1804 93 -76.1804 94 -78.1336 95 -78.1336 96 -75.9732 97 -75.9732 98 -77.9354 99 -77.9354 100 -75.9770 101 -75.9770 102 -77.8699 103 -77.8699 104 -76.2917 105 -76.2917 106 -77.7699 107 -77.7699 108 -75.7789 109 -75.7789 110 -77.3589 111 -77.3589 112 -76.6247 113 -78.5317 114 -78.8386 115 -78.1787 116 -76.2255 117 -76.5309 118 -77.4385 119 -77.4385 120 -80.1542 121 -80.1542 122 -77.5749 123 -77.5749 124 -76.2579 125 -76.2579 126 -78.1567 127 -78.1567 128 -76.6121 129 -76.6121 130 -78.9215 131 -78.9215 132 -77.1398 133 -77.1398 134 -80.6715 135 -80.6715 136 -77.7794 137 -77.7794 138 -79.5402 139 -77.7825 140 -77.2099 141 -40.1667 142 -40.3006 143 -39.7188 144 -39.7188 145 -39.0774 146 -39.0774 147 -39.6708 148 -39.6708 149 -39.1012 150 -39.1012 151 -43.1508 152 -43.0677 153 -43.0871 154 -43.0871 155 -43.4398 156 -43.4398 157 -42.9009 158 -42.9009 159 -42.8166 160 -42.8166 161 -43.2614 162 -43.2614 163 -43.0577 164 -43.0577 165 -43.5255 166 -43.5255 167 -42.7497 168 -42.7497 169 -43.1831 170 -43.2179 171 -40.4760 172 -41.5592 173 -40.4278 174 -42.6039 175 -42.3629 176 -40.6925 177 -39.8440 178 -40.3399 179 -42.7788 180 -42.5598 181 -40.1847 182 -40.4415 183 -40.8599 184 -40.8599 185 -43.1103 186 -43.1103 187 -40.4755 188 -40.4755 189 -40.7071 190 -40.7071 191 -43.2793 192 -43.2793 193 -41.2723 194 -41.2723 195 -39.9591 196 -39.9591 197 -41.1443 198 -41.1443 199 -39.8809 200 -39.8809 201 -41.8268 202 -41.8268 203 -40.4493 204 -40.4493 205 -42.5103 206 -42.5103 207 -40.2540 208 -40.2540 209 -42.2455 210 -42.2455 211 -40.7782 212 -40.7782 213 -43.7375 214 -43.7375 215 -41.2314 216 -41.2314 217 -40.0290 218 -40.0290 219 -44.4090 220 -44.4090 221 -41.4477 222 -41.4477 223 -42.9335 224 -40.9492 225 -40.9494 226 -43.3560 227 -41.3977 228 -40.9397 229 -40.9420 230 -39.9443 231 -39.8422 232 -39.8422 233 -40.0022 234 -38.1022 235 -37.5441 236 -37.1763 237 -40.6070 238 -37.8633 239 -37.0373 240 -37.0373 241 -40.5770 242 -40.5770 243 -37.6022 244 -37.6022 245 -98.5946 246 -98.0767 247 -98.1134 248 -98.1134 249 -96.1285 250 -98.2710 251 -96.4765 252 -95.4232 253 -97.5090 254 -96.1655 255 -95.4867 256 -95.4867 257 -98.0062 258 -98.0062 259 -95.9288 260 -95.9288 E-fermi : -0.6953 XC(G=0): -5.2738 alpha+bet : -4.4302 Fermi energy: -0.6952809576 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6472 2.00000 2 -33.3191 2.00000 3 -33.2917 2.00000 4 -33.2914 2.00000 5 -32.7215 2.00000 6 -32.6723 2.00000 7 -32.5775 2.00000 8 -32.5773 2.00000 9 -30.8234 2.00000 10 -30.5999 2.00000 11 -30.3318 2.00000 12 -30.3317 2.00000 13 -30.2642 2.00000 14 -29.9127 2.00000 15 -29.7717 2.00000 16 -29.7716 2.00000 17 -27.9666 2.00000 18 -27.9593 2.00000 19 -27.4803 2.00000 20 -27.4750 2.00000 21 -26.8097 2.00000 22 -26.8041 2.00000 23 -26.5629 2.00000 24 -26.5571 2.00000 25 -25.2422 2.00000 26 -25.2406 2.00000 27 -24.9042 2.00000 28 -24.8982 2.00000 29 -24.7482 2.00000 30 -24.7452 2.00000 31 -24.6836 2.00000 32 -24.6813 2.00000 33 -24.6552 2.00000 34 -24.6507 2.00000 35 -24.5193 2.00000 36 -24.5159 2.00000 37 -24.2176 2.00000 38 -24.1270 2.00000 39 -24.1121 2.00000 40 -24.0607 2.00000 41 -24.0353 2.00000 42 -24.0170 2.00000 43 -23.9988 2.00000 44 -23.7820 2.00000 45 -23.7593 2.00000 46 -23.7516 2.00000 47 -23.7420 2.00000 48 -23.6687 2.00000 49 -23.6310 2.00000 50 -23.5737 2.00000 51 -23.5559 2.00000 52 -23.5325 2.00000 53 -23.3712 2.00000 54 -23.3555 2.00000 55 -23.3491 2.00000 56 -23.3388 2.00000 57 -23.3321 2.00000 58 -23.3253 2.00000 59 -23.2825 2.00000 60 -23.2819 2.00000 61 -23.1854 2.00000 62 -23.1568 2.00000 63 -23.1546 2.00000 64 -22.9880 2.00000 65 -22.9183 2.00000 66 -22.8956 2.00000 67 -22.6585 2.00000 68 -22.6493 2.00000 69 -22.6379 2.00000 70 -22.6377 2.00000 71 -22.5348 2.00000 72 -22.5286 2.00000 73 -22.4902 2.00000 74 -22.4544 2.00000 75 -22.3811 2.00000 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6.18237 9.68381 6.88477 -0.001195 -0.005542 -0.011172 6.18237 6.37179 6.88477 -0.001195 0.005542 -0.011172 0.72738 10.05054 3.97146 0.039675 -0.029098 0.003523 0.72738 6.00506 3.97146 0.039675 0.029098 0.003523 1.32096 11.16824 4.89307 0.029155 0.024171 0.037011 1.32096 4.88736 4.89307 0.029155 -0.024171 0.037011 2.55543 8.02780 1.90887 -0.038023 0.000000 -0.035982 3.85780 8.02780 0.99757 0.042627 0.000000 -0.033840 0.34205 0.00000 15.90274 -0.024930 0.000000 0.026173 5.48704 8.02780 9.83586 0.028504 0.000000 0.015097 9.17410 0.00000 17.27177 0.024139 0.000000 0.019821 6.39698 8.02780 8.57360 0.017410 0.000000 0.003037 6.27207 0.00000 6.30333 -0.003275 0.000000 -0.011852 1.08363 0.00000 9.65089 0.004976 0.000000 -0.018288 5.00514 8.02780 16.16124 -0.017095 0.000000 -0.039321 9.17327 8.02780 19.67203 -0.031725 0.000000 -0.006108 5.73679 0.00000 7.76452 -0.008036 0.000000 -0.006781 1.57847 0.00000 8.15780 0.039128 0.000000 0.019801 4.48351 8.02780 17.64217 -0.052414 0.000000 0.023861 0.34711 8.02780 18.31464 0.036543 0.000000 0.029406 5.65665 2.46487 12.85751 -0.030217 -0.007727 -0.014901 5.65665 13.59073 12.85751 -0.030217 0.007727 -0.014901 1.54595 2.64086 2.72370 -0.093009 -0.007530 -0.027178 1.54595 13.41474 2.72370 -0.093009 0.007530 -0.027178 0.32118 10.43646 12.78312 -0.059498 0.015382 -0.050128 0.32118 5.61914 12.78312 -0.059498 -0.015382 -0.050128 6.44947 1.90187 14.11078 0.011841 0.019145 0.001023 6.44947 14.15373 14.11078 0.011841 -0.019145 0.001023 0.58876 2.11372 1.60130 0.008645 0.038665 -0.006904 0.58876 13.94188 1.60130 0.008645 -0.038665 -0.006904 9.00322 9.97212 11.56971 -0.009540 -0.003400 0.020080 9.00322 6.08348 11.56971 -0.009540 0.003400 0.020080 1.31726 5.80053 16.27707 0.015552 0.026491 -0.008356 1.31726 10.25507 16.27707 0.015552 -0.026491 -0.008356 4.70865 13.90626 9.47569 0.008166 -0.009240 0.012562 4.70865 2.14934 9.47569 0.008166 0.009240 0.012562 9.57591 6.32140 16.88080 -0.043154 0.018674 0.009796 9.57591 9.73420 16.88080 -0.043154 -0.018674 0.009796 6.07941 14.29353 8.86484 0.015664 0.022866 0.020747 6.07941 1.76207 8.86484 0.015664 -0.022866 0.020747 6.47029 2.16455 16.71532 0.059701 -0.012338 0.005682 6.47029 13.89105 16.71532 0.059701 0.012338 0.005682 9.20314 10.21515 9.08397 0.025575 -0.011502 0.001941 9.20314 5.84045 9.08397 0.025575 0.011502 0.001941 4.96102 1.67359 16.73528 -0.025533 -0.019667 -0.017625 4.96102 14.38201 16.73528 -0.025533 0.019667 -0.017625 1.08408 9.75316 8.88899 -0.034021 0.007133 -0.020405 1.08408 6.30244 8.88899 -0.034021 -0.007133 -0.020405 9.27989 2.01434 13.85512 0.014075 -0.012540 -0.015881 9.27989 14.04126 13.85512 0.014075 0.012540 -0.015881 7.41347 2.06124 1.78601 -0.013205 -0.030472 -0.017956 7.41347 13.99436 1.78601 -0.013205 0.030472 -0.017956 6.25661 10.06070 11.93842 0.000435 -0.005745 0.013450 6.25661 5.99490 11.93842 0.000435 0.005745 0.013450 0.07836 3.16243 14.84255 0.009287 0.017471 0.017306 0.07836 12.89317 14.84255 0.009287 -0.017471 0.017306 7.21010 3.51400 1.14308 -0.101550 0.017642 -0.007655 7.21010 12.54160 1.14308 -0.101550 -0.017642 -0.007655 6.01986 11.25894 10.98016 -0.027943 0.016547 -0.009938 6.01986 4.79666 10.98016 -0.027943 -0.016547 -0.009938 5.90594 0.00000 3.84011 -0.007566 0.000000 0.053267 1.24908 0.00000 11.87731 -0.008083 0.000000 -0.035247 4.67856 8.02780 13.65825 -0.000169 0.000000 0.024967 4.54990 0.00000 4.67331 0.030932 0.000000 0.006821 2.67642 0.00000 11.09480 0.000274 0.000000 -0.006127 3.33288 8.02780 14.52252 -0.000086 0.000000 0.003695 8.06854 8.02780 1.82016 0.007183 0.000000 -0.030982 4.62564 8.02780 4.10609 -0.017391 0.000000 0.010621 5.63239 13.01285 4.30499 0.005481 -0.006536 0.011241 5.63239 3.04275 4.30499 0.005481 0.006536 0.011241 0.11760 0.00000 4.20545 -0.018772 0.000000 0.006788 7.10114 0.00000 11.84846 0.001375 0.000000 0.014122 8.46267 8.02780 14.14864 -0.042824 0.000000 0.032585 3.44773 0.00000 14.11792 -0.003778 0.000000 -0.025221 3.63975 0.00000 1.53386 -0.016886 0.000000 -0.011131 2.43097 8.02780 11.74077 0.032372 0.000000 -0.050537 4.42243 4.96299 14.12847 0.018304 -0.000427 0.024559 4.42243 11.09261 14.12847 0.018304 0.000427 0.024559 2.80106 5.16383 2.02562 -0.001069 -0.003203 -0.003621 2.80106 10.89177 2.02562 -0.001069 0.003203 -0.003621 1.62641 12.90014 11.98137 0.005589 0.021065 0.016047 1.62641 3.15546 11.98137 0.005589 -0.021065 0.016047 1.30298 8.02780 3.57952 0.023093 0.000000 -0.070387 7.60175 8.02780 5.01271 -0.019414 0.000000 -0.020252 2.83110 14.16739 3.94639 -0.004571 0.001657 -0.034669 2.83110 1.88821 3.94639 -0.004571 -0.001657 -0.034669 0.23508 0.00000 13.50710 -0.008858 0.000000 0.043183 6.75656 0.00000 2.00385 -0.044738 0.000000 -0.026635 5.70759 8.02780 11.86767 -0.022888 0.000000 -0.001035 6.48648 0.00000 14.91147 -0.013171 0.000000 0.003103 0.67060 0.00000 1.12546 -0.025557 0.000000 -0.055951 9.06401 8.02780 10.50274 -0.003455 0.000000 -0.024286 1.56492 6.21236 14.06307 0.005155 0.008196 0.024280 1.56492 9.84324 14.06307 0.005155 -0.008196 0.024280 5.69786 5.99947 1.46588 -0.017256 -0.001433 -0.020096 5.69786 10.05613 1.46588 -0.017256 0.001433 -0.020096 4.39482 14.28008 11.41511 0.007806 -0.022602 0.049776 4.39482 1.77552 11.41511 0.007806 0.022602 0.049776 ----------------------------------------------------------------------------------- total drift: -0.057417 0.000000 0.061192 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.5345971616 eV energy without entropy= -1366.4951603796 energy(sigma->0) = -1366.51487877 d Force = 0.1153846E-01[ 0.830E-02, 0.148E-01] d Energy = 0.1176812E-01-0.230E-03 d Force = 0.1126324E+03[ 0.113E+03, 0.113E+03] d Ewald = 0.1126324E+03 0.278E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011768 1 .order -0.011538 -0.014781 -0.008296 (g-gl).g = 0.537E-01 g.g = 0.484E-01 gl.gl = 0.762E-01 g(Force) = 0.484E-01 g(Stress)= 0.000E+00 ortho = 0.135E-02 gamma = 0.70507 trial = 0.29960 opt step = 0.68278 (harmonic = 0.68278) maximal distance =0.01374728 next E = -1366.539673 (d E = -0.01684) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9885432E-03 (-0.4731588E+00) number of electron 1119.9999985 magnetization augmentation part 69.9603087 magnetization free energy = -0.134437981666E+04 energy without entropy= -0.134434177265E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1196380E-01 (-0.1332660E-01) number of electron 1119.9999985 magnetization augmentation part 69.9271073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7704 0.7704 free energy = -0.134439178046E+04 energy without entropy= -0.134434852575E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.8974832E-02 (-0.1528385E-02) number of electron 1119.9999984 magnetization augmentation part 70.0532666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5230 0.8668 0.1792 free energy = -0.134440075529E+04 energy without entropy= -0.134438464468E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1004292E-01 (-0.3001036E-03) number of electron 1119.9999984 magnetization augmentation part 69.9470415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5851 0.7943 0.7943 0.1666 free energy = -0.134439071237E+04 energy without entropy= -0.134435053188E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3812220E-03 (-0.1838099E-02) number of electron 1119.9999985 magnetization augmentation part 69.9569645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7857 1.7468 0.9603 0.1678 0.2677 free energy = -0.134439109359E+04 energy without entropy= -0.134435238847E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7005296E-03 (-0.5182610E-03) number of electron 1119.9999985 magnetization augmentation part 69.9520140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8672 2.1244 0.9509 0.8097 0.2841 0.1667 free energy = -0.134439039306E+04 energy without entropy= -0.134435098407E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.7802097E-05 (-0.4654663E-04) number of electron 1119.9999985 magnetization augmentation part 69.9520140 magnetization free energy = -0.134439040087E+04 energy without entropy= -0.134435129957E+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 -40.1125 2 -40.0760 3 -39.9094 4 -39.9094 5 -44.2619 6 -44.2619 7 -42.8951 8 -42.8951 9 -42.7732 10 -42.8930 11 -41.3857 12 -41.3857 13 -39.8833 14 -39.8833 15 -42.7801 16 -42.7801 17 -94.9393 18 -94.9393 19 -94.9171 20 -94.9171 21 -99.5040 22 -99.5040 23 -99.1316 24 -99.1316 25 -96.5164 26 -96.5164 27 -98.4017 28 -98.4017 29 -96.3106 30 -96.3106 31 -98.1504 32 -98.1504 33 -74.7141 34 -74.7141 35 -74.7401 36 -74.7401 37 -74.6813 38 -74.6813 39 -74.8591 40 -74.8591 41 -74.8491 42 -74.8491 43 -74.6696 44 -74.6696 45 -74.1247 46 -74.1247 47 -74.1277 48 -74.1277 49 -76.3394 50 -75.9519 51 -75.9519 52 -75.9833 53 -75.9833 54 -78.6749 55 -78.6749 56 -78.9689 57 -78.9689 58 -78.9556 59 -78.9556 60 -79.1465 61 -79.1465 62 -78.7806 63 -78.7806 64 -78.7845 65 -78.7845 66 -79.3183 67 -79.3183 68 -78.5731 69 -78.5731 70 -79.2872 71 -80.1979 72 -80.1979 73 -79.1745 74 -79.1745 75 -79.4204 76 -79.4204 77 -79.9555 78 -79.9555 79 -79.3945 80 -75.8193 81 -75.8193 82 -77.7800 83 -77.7800 84 -75.9599 85 -75.9599 86 -77.9803 87 -77.9803 88 -75.9653 89 -75.9653 90 -77.9686 91 -77.9686 92 -76.1764 93 -76.1764 94 -78.1510 95 -78.1510 96 -75.9489 97 -75.9489 98 -77.9345 99 -77.9345 100 -75.9712 101 -75.9712 102 -77.8751 103 -77.8751 104 -76.2857 105 -76.2857 106 -77.7558 107 -77.7558 108 -75.7841 109 -75.7841 110 -77.3628 111 -77.3628 112 -76.6224 113 -78.5327 114 -78.8475 115 -78.1837 116 -76.2280 117 -76.5203 118 -77.4351 119 -77.4351 120 -80.1551 121 -80.1551 122 -77.5749 123 -77.5749 124 -76.2563 125 -76.2563 126 -78.1679 127 -78.1679 128 -76.6096 129 -76.6096 130 -78.9202 131 -78.9202 132 -77.1371 133 -77.1371 134 -80.6727 135 -80.6727 136 -77.7769 137 -77.7769 138 -79.5391 139 -77.7924 140 -77.2135 141 -40.1400 142 -40.3147 143 -39.7228 144 -39.7228 145 -39.0858 146 -39.0858 147 -39.7011 148 -39.7011 149 -39.1003 150 -39.1003 151 -43.1383 152 -43.0691 153 -43.0957 154 -43.0957 155 -43.4589 156 -43.4589 157 -42.9264 158 -42.9264 159 -42.8233 160 -42.8233 161 -43.2526 162 -43.2526 163 -43.0634 164 -43.0634 165 -43.5487 166 -43.5487 167 -42.7792 168 -42.7792 169 -43.1874 170 -43.2057 171 -40.4480 172 -41.5611 173 -40.4258 174 -42.5936 175 -42.3716 176 -40.6857 177 -39.8311 178 -40.2925 179 -42.7863 180 -42.5528 181 -40.1935 182 -40.4692 183 -40.8538 184 -40.8538 185 -43.1062 186 -43.1062 187 -40.4789 188 -40.4789 189 -40.7013 190 -40.7013 191 -43.2819 192 -43.2819 193 -41.2706 194 -41.2706 195 -39.9465 196 -39.9465 197 -41.1527 198 -41.1527 199 -39.8939 200 -39.8939 201 -41.8513 202 -41.8513 203 -40.4417 204 -40.4417 205 -42.4976 206 -42.4976 207 -40.2517 208 -40.2517 209 -42.2443 210 -42.2443 211 -40.7761 212 -40.7761 213 -43.7450 214 -43.7450 215 -41.2306 216 -41.2306 217 -40.0168 218 -40.0168 219 -44.4093 220 -44.4093 221 -41.4378 222 -41.4378 223 -42.9242 224 -40.9556 225 -40.9712 226 -43.3568 227 -41.4061 228 -40.9544 229 -40.9434 230 -39.9402 231 -39.8422 232 -39.8422 233 -40.0017 234 -38.1015 235 -37.5412 236 -37.1733 237 -40.6031 238 -37.8628 239 -37.0350 240 -37.0350 241 -40.5781 242 -40.5781 243 -37.6034 244 -37.6034 245 -98.5928 246 -98.0721 247 -98.1146 248 -98.1146 249 -96.1291 250 -98.2600 251 -96.4726 252 -95.4252 253 -97.5077 254 -96.1680 255 -95.4852 256 -95.4852 257 -98.0051 258 -98.0051 259 -95.9339 260 -95.9339 E-fermi : -0.6934 XC(G=0): -5.2745 alpha+bet : -4.4302 Fermi energy: -0.6933631248 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6484 2.00000 2 -33.3152 2.00000 3 -33.2926 2.00000 4 -33.2923 2.00000 5 -32.7211 2.00000 6 -32.6682 2.00000 7 -32.5775 2.00000 8 -32.5774 2.00000 9 -30.8228 2.00000 10 -30.5995 2.00000 11 -30.3330 2.00000 12 -30.3330 2.00000 13 -30.2615 2.00000 14 -29.9096 2.00000 15 -29.7696 2.00000 16 -29.7694 2.00000 17 -27.9770 2.00000 18 -27.9696 2.00000 19 -27.4785 2.00000 20 -27.4733 2.00000 21 -26.8112 2.00000 22 -26.8054 2.00000 23 -26.5665 2.00000 24 -26.5608 2.00000 25 -25.2470 2.00000 26 -25.2454 2.00000 27 -24.8985 2.00000 28 -24.8924 2.00000 29 -24.7608 2.00000 30 -24.7578 2.00000 31 -24.6879 2.00000 32 -24.6855 2.00000 33 -24.6482 2.00000 34 -24.6438 2.00000 35 -24.5387 2.00000 36 -24.5354 2.00000 37 -24.2171 2.00000 38 -24.1269 2.00000 39 -24.1116 2.00000 40 -24.0535 2.00000 41 -24.0485 2.00000 42 -24.0131 2.00000 43 -24.0130 2.00000 44 -23.7865 2.00000 45 -23.7710 2.00000 46 -23.7643 2.00000 47 -23.7409 2.00000 48 -23.6664 2.00000 49 -23.6329 2.00000 50 -23.5690 2.00000 51 -23.5518 2.00000 52 -23.5388 2.00000 53 -23.3687 2.00000 54 -23.3565 2.00000 55 -23.3500 2.00000 56 -23.3403 2.00000 57 -23.3338 2.00000 58 -23.3243 2.00000 59 -23.2896 2.00000 60 -23.2894 2.00000 61 -23.1808 2.00000 62 -23.1481 2.00000 63 -23.1474 2.00000 64 -22.9862 2.00000 65 -22.9326 2.00000 66 -22.9096 2.00000 67 -22.6645 2.00000 68 -22.6500 2.00000 69 -22.6328 2.00000 70 -22.6310 2.00000 71 -22.5381 2.00000 72 -22.5309 2.00000 73 -22.4939 2.00000 74 -22.4625 2.00000 75 -22.3840 2.00000 76 -22.3696 2.00000 77 -22.3481 2.00000 78 -22.3464 2.00000 79 -22.2759 2.00000 80 -22.2362 2.00000 81 -22.2148 2.00000 82 -22.1644 2.00000 83 -22.1614 2.00000 84 -22.0524 2.00000 85 -22.0482 2.00000 86 -21.9175 2.00000 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6.47344 13.89410 16.71700 0.042760 0.009243 0.018089 9.20423 10.21585 9.08456 0.059791 -0.006919 -0.031157 9.20423 5.83975 9.08456 0.059791 0.006919 -0.031157 4.96365 1.67222 16.73422 -0.039692 -0.023024 -0.021336 4.96365 14.38338 16.73422 -0.039692 0.023024 -0.021336 1.08463 9.75345 8.88789 -0.030825 0.008905 -0.025409 1.08463 6.30215 8.88789 -0.030825 -0.008905 -0.025409 9.27990 2.01518 13.85461 0.010826 -0.010678 -0.017266 9.27990 14.04042 13.85461 0.010826 0.010678 -0.017266 7.41190 2.06485 1.78236 -0.011840 -0.050709 -0.011416 7.41190 13.99075 1.78236 -0.011840 0.050709 -0.011416 6.25534 10.06079 11.93903 0.000772 -0.013497 0.014149 6.25534 5.99481 11.93903 0.000772 0.013497 0.014149 0.07905 3.16256 14.84280 -0.001436 0.017308 0.001142 0.07905 12.89304 14.84280 -0.001436 -0.017308 0.001142 7.20375 3.51928 1.14804 -0.104655 0.030362 -0.015675 7.20375 12.53632 1.14804 -0.104655 -0.030362 -0.015675 6.01881 11.26011 10.98138 -0.013739 0.006787 0.027172 6.01881 4.79549 10.98138 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0.000122 -0.003816 0.002969 2.80003 10.89126 2.02390 0.000122 0.003816 0.002969 1.62575 12.89972 11.98187 0.004474 0.016591 0.015847 1.62575 3.15588 11.98187 0.004474 -0.016591 0.015847 1.30045 8.02780 3.57258 0.023974 0.000000 -0.067155 7.59869 8.02780 5.00911 -0.018315 0.000000 -0.014914 2.83083 14.16783 3.94089 -0.005027 -0.001073 -0.034741 2.83083 1.88777 3.94089 -0.005027 0.001073 -0.034741 0.23327 0.00000 13.50881 -0.001385 0.000000 0.035396 6.75278 0.00000 2.00175 -0.047923 0.000000 -0.028766 5.70685 8.02780 11.86766 -0.022176 0.000000 -0.003528 6.48537 0.00000 14.90959 -0.013378 0.000000 0.007629 0.66619 0.00000 1.12484 -0.024254 0.000000 -0.055856 9.06132 8.02780 10.49949 -0.000346 0.000000 -0.025175 1.56540 6.21300 14.06227 0.003701 0.006904 0.024211 1.56540 9.84260 14.06227 0.003701 -0.006904 0.024211 5.69602 5.99673 1.46296 -0.010659 -0.001181 -0.019332 5.69602 10.05887 1.46296 -0.010659 0.001181 -0.019332 4.39459 14.27874 11.41537 0.006943 -0.019911 0.046887 4.39459 1.77686 11.41537 0.006943 0.019911 0.046887 ----------------------------------------------------------------------------------- total drift: -0.090233 0.000000 0.055664 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.5400983625 eV energy without entropy= -1366.5009970655 energy(sigma->0) = -1366.52054771 d Force = 0.5288673E-02[-0.328E-04, 0.106E-01] d Energy = 0.5501201E-02-0.213E-03 d Force = 0.1440736E+03[ 0.144E+03, 0.144E+03] d Ewald = 0.1440736E+03-0.347E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9771785E-02 (-0.2161733E+00) number of electron 1119.9999989 magnetization augmentation part 69.9440215 magnetization free energy = -0.134440016485E+04 energy without entropy= -0.134435983787E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.8627057E-02 (-0.6496114E-02) number of electron 1119.9999988 magnetization augmentation part 70.0176611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4122 0.4122 free energy = -0.134440879191E+04 energy without entropy= -0.134438290232E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.4700129E-02 (-0.3062534E-02) number of electron 1119.9999989 magnetization augmentation part 69.8393686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5053 0.8783 0.1322 free energy = -0.134441349203E+04 energy without entropy= -0.134436278229E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.8239912E-02 (-0.1870568E-02) number of electron 1119.9999989 magnetization augmentation part 69.9705450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8176 1.2766 1.0511 0.1251 free energy = -0.134440525212E+04 energy without entropy= -0.134436962991E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.6203128E-04 (-0.2425464E-03) number of electron 1119.9999989 magnetization augmentation part 69.9464019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8146 1.7296 1.0184 0.1247 0.3855 free energy = -0.134440531415E+04 energy without entropy= -0.134436531313E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.6285256E-04 (-0.3756061E-03) number of electron 1119.9999989 magnetization augmentation part 69.9466852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8441 1.9846 0.9224 0.9224 0.1248 0.2665 free energy = -0.134440525130E+04 energy without entropy= -0.134436517848E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.8546036E-04 (-0.6395852E-04) number of electron 1119.9999989 magnetization augmentation part 69.9466852 magnetization free energy = -0.134440516584E+04 energy without entropy= -0.134436634892E+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 -40.0786 3 -39.9049 4 -39.9049 5 -44.2635 6 -44.2635 7 -42.8948 8 -42.8948 9 -42.7740 10 -42.8973 11 -41.3882 12 -41.3882 13 -39.8827 14 -39.8827 15 -42.7782 16 -42.7782 17 -94.9367 18 -94.9367 19 -94.9198 20 -94.9198 21 -99.5048 22 -99.5048 23 -99.1326 24 -99.1326 25 -96.5154 26 -96.5154 27 -98.4030 28 -98.4030 29 -96.3078 30 -96.3078 31 -98.1515 32 -98.1515 33 -74.7153 34 -74.7153 35 -74.7305 36 -74.7305 37 -74.6870 38 -74.6870 39 -74.8524 40 -74.8524 41 -74.8505 42 -74.8505 43 -74.6705 44 -74.6705 45 -74.1263 46 -74.1263 47 -74.1256 48 -74.1256 49 -76.3398 50 -75.9515 51 -75.9515 52 -75.9870 53 -75.9870 54 -78.6750 55 -78.6750 56 -78.9715 57 -78.9715 58 -78.9498 59 -78.9498 60 -79.1440 61 -79.1440 62 -78.7798 63 -78.7798 64 -78.7882 65 -78.7882 66 -79.3228 67 -79.3228 68 -78.5758 69 -78.5758 70 -79.2920 71 -80.1994 72 -80.1994 73 -79.1761 74 -79.1761 75 -79.4181 76 -79.4181 77 -79.9582 78 -79.9582 79 -79.3905 80 -75.8171 81 -75.8171 82 -77.7794 83 -77.7794 84 -75.9597 85 -75.9597 86 -77.9753 87 -77.9753 88 -75.9643 89 -75.9643 90 -77.9664 91 -77.9664 92 -76.1723 93 -76.1723 94 -78.1521 95 -78.1521 96 -75.9456 97 -75.9456 98 -77.9401 99 -77.9401 100 -75.9692 101 -75.9692 102 -77.8683 103 -77.8683 104 -76.2872 105 -76.2872 106 -77.7652 107 -77.7652 108 -75.7843 109 -75.7843 110 -77.3692 111 -77.3692 112 -76.6262 113 -78.5338 114 -78.8476 115 -78.1845 116 -76.2276 117 -76.5161 118 -77.4369 119 -77.4369 120 -80.1588 121 -80.1588 122 -77.5804 123 -77.5804 124 -76.2573 125 -76.2573 126 -78.1676 127 -78.1676 128 -76.6105 129 -76.6105 130 -78.9224 131 -78.9224 132 -77.1403 133 -77.1403 134 -80.6697 135 -80.6697 136 -77.7765 137 -77.7765 138 -79.5381 139 -77.7978 140 -77.2140 141 -40.1501 142 -40.3102 143 -39.7136 144 -39.7136 145 -39.0912 146 -39.0912 147 -39.6915 148 -39.6915 149 -39.1137 150 -39.1137 151 -43.1459 152 -43.0720 153 -43.1051 154 -43.1051 155 -43.4658 156 -43.4658 157 -42.9257 158 -42.9257 159 -42.8118 160 -42.8118 161 -43.2501 162 -43.2501 163 -43.0564 164 -43.0564 165 -43.5501 166 -43.5501 167 -42.7732 168 -42.7732 169 -43.1856 170 -43.1979 171 -40.4581 172 -41.5567 173 -40.4296 174 -42.5931 175 -42.3710 176 -40.6892 177 -39.8216 178 -40.3036 179 -42.7876 180 -42.5531 181 -40.1862 182 -40.4537 183 -40.8516 184 -40.8516 185 -43.1207 186 -43.1207 187 -40.4971 188 -40.4971 189 -40.7027 190 -40.7027 191 -43.2899 192 -43.2899 193 -41.2756 194 -41.2756 195 -39.9451 196 -39.9451 197 -41.1515 198 -41.1515 199 -39.8852 200 -39.8852 201 -41.8462 202 -41.8462 203 -40.4383 204 -40.4383 205 -42.5018 206 -42.5018 207 -40.2433 208 -40.2433 209 -42.2531 210 -42.2531 211 -40.7728 212 -40.7728 213 -43.7360 214 -43.7360 215 -41.2300 216 -41.2300 217 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6.37183 0.040279 -0.015309 -0.043793 2.53224 2.32933 6.37183 0.040279 0.015309 -0.043793 1.21113 14.35171 6.95609 -0.036464 -0.012582 -0.028549 1.21113 1.70389 6.95609 -0.036464 0.012582 -0.028549 7.68727 10.20723 6.89513 0.006449 0.021351 0.024071 7.68727 5.84837 6.89513 0.006449 -0.021351 0.024071 6.18721 9.68344 6.88346 0.010187 -0.000280 -0.011911 6.18721 6.37216 6.88346 0.010187 0.000280 -0.011911 0.72583 10.05235 3.97423 0.025209 -0.082489 -0.015623 0.72583 6.00325 3.97423 0.025209 0.082489 -0.015623 1.31951 11.16563 4.89451 0.058014 0.054751 0.086883 1.31951 4.88997 4.89451 0.058014 -0.054751 0.086883 2.55327 8.02780 1.89949 -0.019780 0.000000 -0.007320 3.86142 8.02780 0.98948 -0.021363 0.000000 -0.011393 0.33392 0.00000 15.90345 0.001499 0.000000 0.081834 5.48522 8.02780 9.83584 0.026522 0.000000 0.005537 9.16986 0.00000 17.27365 0.045314 0.000000 0.022889 6.39533 8.02780 8.57317 -0.030690 0.000000 0.015590 6.27320 0.00000 6.30241 0.001162 0.000000 -0.019551 1.08859 0.00000 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0.018211 1.31934 5.80753 16.27639 -0.010354 0.025522 0.032704 1.31934 10.24807 16.27639 -0.010354 -0.025522 0.032704 4.70897 13.90569 9.47669 0.007882 -0.013788 0.005845 4.70897 2.14991 9.47669 0.007882 0.013788 0.005845 9.57836 6.32598 16.88323 -0.065382 0.021197 0.008423 9.57836 9.72962 16.88323 -0.065382 -0.021197 0.008423 6.07873 14.29409 8.86689 0.030790 0.027171 0.018033 6.07873 1.76151 8.86689 0.030790 -0.027171 0.018033 6.47587 2.15944 16.71825 0.027493 -0.007128 0.027438 6.47587 13.89616 16.71825 0.027493 0.007128 0.027438 9.20546 10.21624 9.08466 0.047461 -0.005801 -0.024299 9.20546 5.83936 9.08466 0.047461 0.005801 -0.024299 4.96502 1.67113 16.73335 -0.017124 -0.002821 -0.002295 4.96502 14.38447 16.73335 -0.017124 0.002821 -0.002295 1.08472 9.75372 8.88695 -0.015416 -0.000820 -0.018549 1.08472 6.30188 8.88695 -0.015416 0.000820 -0.018549 9.28000 2.01564 13.85413 0.008332 0.010490 -0.015386 9.28000 14.03996 13.85413 0.008332 -0.010490 -0.015386 7.41077 2.06675 1.77990 -0.006650 -0.027901 0.000020 7.41077 13.98885 1.77990 -0.006650 0.027901 0.000020 6.25452 10.06072 11.93954 0.000826 -0.010228 0.012166 6.25452 5.99488 11.93954 0.000826 0.010228 0.012166 0.07948 3.16280 14.84297 -0.005472 0.018424 -0.004636 0.07948 12.89280 14.84297 -0.005472 -0.018424 -0.004636 7.19870 3.52297 1.15113 -0.096264 0.026271 0.003758 7.19870 12.53263 1.15113 -0.096264 -0.026271 0.003758 6.01801 11.26094 10.98241 -0.011010 0.002900 0.034432 6.01801 4.79466 10.98241 -0.011010 -0.002900 0.034432 5.90670 0.00000 3.83785 0.007795 0.000000 0.034154 1.25000 0.00000 11.87836 -0.005678 0.000000 -0.029853 4.68012 8.02780 13.66085 0.023505 0.000000 -0.039069 4.55280 0.00000 4.67048 0.011453 0.000000 0.010858 2.67859 0.00000 11.09542 -0.001519 0.000000 0.004578 3.33399 8.02780 14.52056 -0.050484 0.000000 0.002699 8.07031 8.02780 1.81121 -0.004020 0.000000 -0.019662 4.62073 8.02780 4.10498 -0.021270 0.000000 0.007825 5.63256 13.01452 4.30641 0.004864 -0.007608 0.006021 5.63256 3.04108 4.30641 0.004864 0.007608 0.006021 0.12234 0.00000 4.20812 -0.022016 0.000000 -0.000920 7.10040 0.00000 11.84958 -0.000997 0.000000 0.014744 8.46218 8.02780 14.15079 -0.036296 0.000000 0.026574 3.44495 0.00000 14.11639 -0.003850 0.000000 -0.011937 3.63190 0.00000 1.52329 -0.004761 0.000000 -0.011468 2.42935 8.02780 11.73749 0.031215 0.000000 -0.042040 4.42361 4.96356 14.13133 0.019601 0.002806 0.026681 4.42361 11.09204 14.13133 0.019601 -0.002806 0.026681 2.79936 5.16463 2.02280 -0.000899 -0.004669 0.004477 2.79936 10.89097 2.02280 -0.000899 0.004669 0.004477 1.62536 12.89959 11.98233 0.004194 0.013505 0.015608 1.62536 3.15601 11.98233 0.004194 -0.013505 0.015608 1.29901 8.02780 3.56749 0.023530 0.000000 -0.062501 7.59653 8.02780 5.00663 -0.016304 0.000000 -0.011664 2.83062 14.16810 3.93701 -0.002149 -0.002007 -0.031041 2.83062 1.88750 3.93701 -0.002149 0.002007 -0.031041 0.23209 0.00000 13.51024 0.001801 0.000000 0.028902 6.74990 0.00000 2.00013 -0.047061 0.000000 -0.031547 5.70617 8.02780 11.86762 -0.022376 0.000000 -0.005740 6.48453 0.00000 14.90844 -0.013771 0.000000 0.010426 0.66311 0.00000 1.12395 -0.023441 0.000000 -0.055584 9.05957 8.02780 10.49716 0.001787 0.000000 -0.025155 1.56575 6.21348 14.06197 0.004362 0.007184 0.024182 1.56575 9.84212 14.06197 0.004362 -0.007184 0.024182 5.69474 5.99493 1.46091 -0.007511 -0.000212 -0.020183 5.69474 10.06067 1.46091 -0.007511 0.000212 -0.020183 4.39451 14.27770 11.41594 0.006987 -0.017307 0.043139 4.39451 1.77790 11.41594 0.006987 0.017307 0.043139 ----------------------------------------------------------------------------------- total drift: -0.069219 0.000000 0.125342 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.5508499771 eV energy without entropy= -1366.5120330573 energy(sigma->0) = -1366.53144152 d Force = 0.1064038E-01[ 0.895E-02, 0.123E-01] d Energy = 0.1075161E-01-0.111E-03 d Force = 0.1094081E+03[ 0.109E+03, 0.109E+03] d Ewald = 0.1094081E+03-0.446E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010752 1 .order -0.010640 -0.012329 -0.008952 (g-gl).g = 0.662E-01 g.g = 0.679E-01 gl.gl = 0.484E-01 g(Force) = 0.679E-01 g(Stress)= 0.000E+00 ortho =-0.856E-04 gamma = 1.36905 trial = 0.18178 opt step = 0.66351 (harmonic = 0.66351) maximal distance =0.01734282 next E = -1366.562600 (d E = -0.02250) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1311534E-01 (-0.1516098E+01) number of electron 1120.0000001 magnetization augmentation part 69.9219677 magnetization free energy = -0.134439213596E+04 energy without entropy= -0.134434930757E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5834432E-01 (-0.4581570E-01) number of electron 1120.0000001 magnetization augmentation part 70.0764922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5136 0.5136 free energy = -0.134445048028E+04 energy without entropy= -0.134444292456E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1560528E-01 (-0.6232978E-01) number of electron 1120.0000002 magnetization augmentation part 69.7536515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5295 0.8692 0.1899 free energy = -0.134446608556E+04 energy without entropy= -0.134441732424E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3718575E-01 (-0.2866560E-01) number of electron 1120.0000001 magnetization augmentation part 69.9990531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7893 1.0993 1.0993 0.1692 free energy = -0.134442889980E+04 energy without entropy= -0.134440079388E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1488233E-02 (-0.1165805E-02) number of electron 1120.0000001 magnetization augmentation part 69.9200452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8732 1.7906 1.0286 0.5066 0.1671 free energy = -0.134442741157E+04 energy without entropy= -0.134438430995E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.3172618E-03 (-0.2248132E-02) number of electron 1120.0000002 magnetization augmentation part 69.9217317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8495 1.9757 1.0068 0.8340 0.1674 0.2636 free energy = -0.134442772883E+04 energy without entropy= -0.134438460642E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.9234056E-03 (-0.8224172E-03) number of electron 1120.0000001 magnetization augmentation part 69.9636641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9043 2.2576 0.9890 0.9890 0.7718 0.1677 0.2510 free energy = -0.134442680543E+04 energy without entropy= -0.134439083929E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.8639645E-04 (-0.4353542E-04) number of electron 1120.0000001 magnetization augmentation part 69.9636641 magnetization free energy = -0.134442671903E+04 energy without entropy= -0.134438666445E+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 -40.1064 2 -40.0877 3 -39.8945 4 -39.8945 5 -44.2704 6 -44.2704 7 -42.8949 8 -42.8949 9 -42.7743 10 -42.9114 11 -41.3980 12 -41.3980 13 -39.8839 14 -39.8839 15 -42.7720 16 -42.7720 17 -94.9297 18 -94.9297 19 -94.9209 20 -94.9209 21 -99.5051 22 -99.5051 23 -99.1375 24 -99.1375 25 -96.5153 26 -96.5153 27 -98.4059 28 -98.4059 29 -96.3051 30 -96.3051 31 -98.1550 32 -98.1550 33 -74.7169 34 -74.7169 35 -74.7020 36 -74.7020 37 -74.6979 38 -74.6979 39 -74.8346 40 -74.8346 41 -74.8553 42 -74.8553 43 -74.6639 44 -74.6639 45 -74.1223 46 -74.1223 47 -74.1125 48 -74.1125 49 -76.3419 50 -75.9527 51 -75.9527 52 -75.9999 53 -75.9999 54 -78.6762 55 -78.6762 56 -78.9780 57 -78.9780 58 -78.9341 59 -78.9341 60 -79.1367 61 -79.1367 62 -78.7794 63 -78.7794 64 -78.7998 65 -78.7998 66 -79.3359 67 -79.3359 68 -78.5849 69 -78.5849 70 -79.3072 71 -80.2057 72 -80.2057 73 -79.1801 74 -79.1801 75 -79.4134 76 -79.4134 77 -79.9683 78 -79.9683 79 -79.3808 80 -75.8146 81 -75.8146 82 -77.7785 83 -77.7785 84 -75.9621 85 -75.9621 86 -77.9621 87 -77.9621 88 -75.9644 89 -75.9644 90 -77.9603 91 -77.9603 92 -76.1637 93 -76.1637 94 -78.1540 95 -78.1540 96 -75.9400 97 -75.9400 98 -77.9559 99 -77.9559 100 -75.9674 101 -75.9674 102 -77.8512 103 -77.8512 104 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-40.1662 182 -40.4173 183 -40.8475 184 -40.8475 185 -43.1629 186 -43.1629 187 -40.5492 188 -40.5492 189 -40.7090 190 -40.7090 191 -43.3126 192 -43.3126 193 -41.2915 194 -41.2915 195 -39.9449 196 -39.9449 197 -41.1453 198 -41.1453 199 -39.8640 200 -39.8640 201 -41.8291 202 -41.8291 203 -40.4316 204 -40.4316 205 -42.5157 206 -42.5157 207 -40.2240 208 -40.2240 209 -42.2782 210 -42.2782 211 -40.7680 212 -40.7680 213 -43.7147 214 -43.7147 215 -41.2297 216 -41.2297 217 -40.0139 218 -40.0139 219 -44.3705 220 -44.3705 221 -41.4244 222 -41.4244 223 -42.9362 224 -40.9931 225 -40.9691 226 -43.3688 227 -41.4236 228 -40.9517 229 -40.9485 230 -39.9409 231 -39.8356 232 -39.8356 233 -39.9951 234 -38.1101 235 -37.5366 236 -37.1800 237 -40.5861 238 -37.8723 239 -37.0349 240 -37.0349 241 -40.5816 242 -40.5816 243 -37.6156 244 -37.6156 245 -98.6045 246 -98.0684 247 -98.1036 248 -98.1036 249 -96.1411 250 -98.2329 251 -96.4808 252 -95.4431 253 -97.4943 254 -96.1777 255 -95.4770 256 -95.4770 257 -97.9995 258 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-0.029191 9.54632 1.83401 18.92056 0.037414 -0.002633 0.025612 9.54632 14.22159 18.92056 0.037414 0.002633 0.025612 1.53673 8.02780 6.09479 -0.007906 0.000000 0.028671 0.82036 8.02780 7.48910 0.017826 0.000000 0.012365 6.91801 10.51563 2.85947 -0.057091 -0.035635 -0.050209 6.91801 5.53997 2.85947 -0.057091 0.035635 -0.050209 7.72650 9.91321 4.11815 0.020963 -0.096057 0.060483 7.72650 6.14239 4.11815 0.020963 0.096057 0.060483 2.53508 13.72372 6.36884 0.021731 -0.010106 -0.008189 2.53508 2.33188 6.36884 0.021731 0.010106 -0.008189 1.21179 14.35282 6.94990 0.050435 -0.074656 0.007460 1.21179 1.70278 6.94990 0.050435 0.074656 0.007460 7.69395 10.20837 6.89911 -0.007006 0.020809 0.024493 7.69395 5.84723 6.89911 -0.007006 -0.020809 0.024493 6.19216 9.68283 6.88181 0.058400 0.039640 0.012547 6.19216 6.37277 6.88181 0.058400 -0.039640 0.012547 0.72463 10.05301 3.97704 0.010383 -0.067139 -0.039347 0.72463 6.00259 3.97704 0.010383 0.067139 -0.039347 1.31898 11.16359 4.89753 0.026752 0.072824 0.032311 1.31898 4.89201 4.89753 0.026752 -0.072824 0.032311 2.55058 8.02780 1.88954 0.007245 0.000000 0.004062 3.86522 8.02780 0.98074 -0.079480 0.000000 0.015873 0.32543 0.00000 15.90582 0.004809 0.000000 -0.006213 5.48373 8.02780 9.83614 0.020296 0.000000 -0.040289 9.16595 0.00000 17.27596 0.067950 0.000000 0.020282 6.39322 8.02780 8.57295 -0.039643 0.000000 0.013505 6.27434 0.00000 6.30114 0.009322 0.000000 -0.011692 1.09355 0.00000 9.65148 -0.034998 0.000000 -0.032629 5.00461 8.02780 16.16292 0.043367 0.000000 0.128838 9.15660 8.02780 19.68835 -0.013638 0.000000 0.061755 5.73836 0.00000 7.76143 -0.004857 0.000000 -0.006048 1.58509 0.00000 8.15778 -0.025037 0.000000 0.035937 4.47718 8.02780 17.64398 0.022285 0.000000 -0.006783 0.34656 8.02780 18.33970 -0.004589 0.000000 0.051390 5.65356 2.46811 12.85615 0.007413 0.007532 0.023818 5.65356 13.58749 12.85615 0.007413 -0.007532 0.023818 1.54045 2.64137 2.70534 0.009444 -0.028501 0.056647 1.54045 13.41423 2.70534 0.009444 0.028501 0.056647 0.31302 10.42876 12.77732 0.043043 -0.021514 0.054903 0.31302 5.62684 12.77732 0.043043 0.021514 0.054903 6.44743 1.90251 14.10925 0.003933 0.040350 -0.008401 6.44743 14.15309 14.10925 0.003933 -0.040350 -0.008401 0.58686 2.11911 1.58847 -0.039842 -0.028778 -0.060771 0.58686 13.93649 1.58847 -0.039842 0.028778 -0.060771 8.99498 9.96733 11.56835 -0.019517 -0.010653 0.010248 8.99498 6.08827 11.56835 -0.019517 0.010653 0.010248 1.32138 5.81523 16.27609 -0.015803 0.018911 0.043266 1.32138 10.24037 16.27609 -0.015803 -0.018911 0.043266 4.70939 13.90496 9.47794 0.011574 -0.023390 -0.019301 4.70939 2.15064 9.47794 0.011574 0.023390 -0.019301 9.57963 6.33131 16.88576 0.000139 -0.022339 0.032198 9.57963 9.72429 16.88576 0.000139 0.022339 0.032198 6.07870 14.29523 8.86945 -0.015021 -0.005084 -0.008933 6.07870 1.76037 8.86945 -0.015021 0.005084 -0.008933 6.48228 2.15398 16.72156 -0.015559 -0.001330 0.054936 6.48228 13.90162 16.72156 -0.015559 0.001330 0.054936 9.20872 10.21728 9.08495 0.014556 -0.002240 -0.005448 9.20872 5.83832 9.08495 0.014556 0.002240 -0.005448 4.96863 1.66823 16.73103 0.042726 0.049906 0.049095 4.96863 14.38737 16.73103 0.042726 -0.049906 0.049095 1.08495 9.75444 8.88445 0.025644 -0.026818 0.000937 1.08495 6.30116 8.88445 0.025644 0.026818 0.000937 9.28027 2.01685 13.85287 0.001090 0.066285 -0.008789 9.28027 14.03875 13.85287 0.001090 -0.066285 -0.008789 7.40779 2.07179 1.77335 0.006120 0.030862 0.029879 7.40779 13.98381 1.77335 0.006120 -0.030862 0.029879 6.25236 10.06056 11.94091 0.000622 -0.001648 0.008279 6.25236 5.99504 11.94091 0.000622 0.001648 0.008279 0.08062 3.16343 14.84343 -0.016746 0.021238 -0.019438 0.08062 12.89217 14.84343 -0.016746 -0.021238 -0.019438 7.18533 3.53277 1.15931 -0.072227 0.016629 0.053247 7.18533 12.52283 1.15931 -0.072227 -0.016629 0.053247 6.01589 11.26312 10.98513 -0.003956 -0.007570 0.054856 6.01589 4.79248 10.98513 -0.003956 0.007570 0.054856 5.90745 0.00000 3.83631 0.036171 0.000000 -0.029325 1.25090 0.00000 11.87889 -0.007094 0.000000 -0.003984 4.68208 8.02780 13.66294 0.021833 0.000000 -0.025419 4.55622 0.00000 4.66770 -0.032689 0.000000 0.010445 2.68087 0.00000 11.09606 -0.010163 0.000000 0.019386 3.33445 8.02780 14.51851 -0.052770 0.000000 0.011765 8.07223 8.02780 1.80159 -0.013992 0.000000 -0.020398 4.61529 8.02780 4.10397 -0.014889 0.000000 0.003859 5.63284 13.01611 4.30800 0.002779 -0.004084 -0.000660 5.63284 3.03949 4.30800 0.002779 0.004084 -0.000660 0.12698 0.00000 4.21090 -0.018001 0.000000 -0.004152 7.09963 0.00000 11.85096 -0.003018 0.000000 0.012792 8.46110 8.02780 14.15344 -0.028551 0.000000 0.024668 3.44199 0.00000 14.11460 -0.002491 0.000000 -0.006238 3.62353 0.00000 1.51199 0.008008 0.000000 -0.018279 2.42811 8.02780 11.73343 0.026082 0.000000 -0.028197 4.42515 4.96418 14.13468 0.014826 0.007522 0.025989 4.42515 11.09142 14.13468 0.014826 -0.007522 0.025989 2.79759 5.16542 2.01989 -0.003051 -0.008985 0.006344 2.79759 10.89018 2.01989 -0.003051 0.008985 0.006344 1.62432 12.89924 11.98355 0.007195 0.008900 0.017535 1.62432 3.15636 11.98355 0.007195 -0.008900 0.017535 1.29522 8.02780 3.55400 0.022501 0.000000 -0.044835 7.59083 8.02780 5.00008 -0.012183 0.000000 -0.001169 2.83005 14.16883 3.92674 0.005684 -0.002860 -0.018310 2.83005 1.88677 3.92674 0.005684 0.002860 -0.018310 0.22894 0.00000 13.51401 0.008074 0.000000 0.017676 6.74228 0.00000 1.99584 -0.046125 0.000000 -0.039872 5.70438 8.02780 11.86751 -0.021278 0.000000 -0.007385 6.48230 0.00000 14.90538 -0.014583 0.000000 0.020634 0.65494 0.00000 1.12159 -0.022235 0.000000 -0.053557 9.05492 8.02780 10.49099 0.007660 0.000000 -0.021053 1.56667 6.21474 14.06116 0.005507 0.007266 0.027096 1.56667 9.84086 14.06116 0.005507 -0.007266 0.027096 5.69133 5.99018 1.45545 -0.000440 0.002455 -0.020040 5.69133 10.06542 1.45545 -0.000440 -0.002455 -0.020040 4.39428 14.27495 11.41747 0.007045 -0.010692 0.039216 4.39428 1.78065 11.41747 0.007045 0.010692 0.039216 ----------------------------------------------------------------------------------- total drift: 0.033140 0.000000 0.003743 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.5616310058 eV energy without entropy= -1366.5215764215 energy(sigma->0) = -1366.54160371 d Force = 0.1078771E-01[-0.215E-02, 0.237E-01] d Energy = 0.1078103E-01 0.668E-05 d Force = 0.2899594E+03[ 0.290E+03, 0.290E+03] d Ewald = 0.2899595E+03-0.306E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6597116E-02 (-0.4411871E+00) number of electron 1120.0000007 magnetization augmentation part 69.9418344 magnetization free energy = -0.134443340254E+04 energy without entropy= -0.134439416797E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1210016E-01 (-0.1281453E-01) number of electron 1120.0000007 magnetization augmentation part 69.9828005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6909 0.6909 free energy = -0.134444550270E+04 energy without entropy= -0.134441318558E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1188884E-01 (-0.1062138E-01) number of electron 1120.0000007 magnetization augmentation part 69.8039943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5040 0.8630 0.1450 free energy = -0.134445739154E+04 energy without entropy= -0.134440606763E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1335355E-01 (-0.8348708E-02) number of electron 1120.0000007 magnetization augmentation part 69.9713055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7058 0.9963 0.9963 0.1247 free energy = -0.134444403799E+04 energy without entropy= -0.134441024270E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.4157561E-03 (-0.1093158E-02) number of electron 1120.0000008 magnetization augmentation part 69.9389364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8365 1.9384 0.9884 0.1237 0.2956 free energy = -0.134444445374E+04 energy without entropy= -0.134440447240E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.8056406E-03 (-0.1121246E-02) number of electron 1120.0000007 magnetization augmentation part 69.9444369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8763 2.2330 0.8759 0.8759 0.1237 0.2731 free energy = -0.134444364810E+04 energy without entropy= -0.134440481365E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.3894354E-05 (-0.5516547E-04) number of electron 1120.0000007 magnetization augmentation part 69.9444369 magnetization free energy = -0.134444364421E+04 energy without entropy= -0.134440498973E+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 -40.1068 2 -40.0881 3 -39.8956 4 -39.8956 5 -44.2680 6 -44.2680 7 -42.9030 8 -42.9030 9 -42.7746 10 -42.9188 11 -41.3958 12 -41.3958 13 -39.8793 14 -39.8793 15 -42.7771 16 -42.7771 17 -94.9328 18 -94.9328 19 -94.9223 20 -94.9223 21 -99.5118 22 -99.5118 23 -99.1448 24 -99.1448 25 -96.5157 26 -96.5157 27 -98.4025 28 -98.4025 29 -96.3000 30 -96.3000 31 -98.1545 32 -98.1545 33 -74.7161 34 -74.7161 35 -74.7155 36 -74.7155 37 -74.6901 38 -74.6901 39 -74.8379 40 -74.8379 41 -74.8426 42 -74.8426 43 -74.6624 44 -74.6624 45 -74.1232 46 -74.1232 47 -74.1231 48 -74.1231 49 -76.3415 50 -75.9548 51 -75.9548 52 -76.0014 53 -76.0014 54 -78.6820 55 -78.6820 56 -78.9784 57 -78.9784 58 -78.9404 59 -78.9404 60 -79.1439 61 -79.1439 62 -78.7874 63 -78.7874 64 -78.8068 65 -78.8068 66 -79.3390 67 -79.3390 68 -78.5962 69 -78.5962 70 -79.3182 71 -80.2031 72 -80.2031 73 -79.1902 74 -79.1902 75 -79.4179 76 -79.4179 77 -79.9695 78 -79.9695 79 -79.3774 80 -75.7998 81 -75.7998 82 -77.7902 83 -77.7902 84 -75.9698 85 -75.9698 86 -77.9656 87 -77.9656 88 -75.9725 89 -75.9725 90 -77.9722 91 -77.9722 92 -76.1510 93 -76.1510 94 -78.1401 95 -78.1401 96 -75.9507 97 -75.9507 98 -77.9570 99 -77.9570 100 -75.9679 101 -75.9679 102 -77.8572 103 -77.8572 104 -76.2935 105 -76.2935 106 -77.7752 107 -77.7752 108 -75.7725 109 -75.7725 110 -77.3667 111 -77.3667 112 -76.6445 113 -78.5427 114 -78.8444 115 -78.1898 116 -76.2288 117 -76.4993 118 -77.4423 119 -77.4423 120 -80.1693 121 -80.1693 122 -77.5950 123 -77.5950 124 -76.2594 125 -76.2594 126 -78.1675 127 -78.1675 128 -76.6221 129 -76.6221 130 -78.9329 131 -78.9329 132 -77.1558 133 -77.1558 134 -80.6599 135 -80.6599 136 -77.7718 137 -77.7718 138 -79.5340 139 -77.8107 140 -77.2031 141 -40.1766 142 -40.3058 143 -39.6846 144 -39.6846 145 -39.1174 146 -39.1174 147 -39.6568 148 -39.6568 149 -39.1539 150 -39.1539 151 -43.2004 152 -43.0867 153 -43.1290 154 -43.1290 155 -43.4597 156 -43.4597 157 -42.9195 158 -42.9195 159 -42.8022 160 -42.8022 161 -43.2482 162 -43.2482 163 -43.0529 164 -43.0529 165 -43.5487 166 -43.5487 167 -42.7414 168 -42.7414 169 -43.1681 170 -43.1927 171 -40.4978 172 -41.5503 173 -40.4603 174 -42.6095 175 -42.3642 176 -40.7150 177 -39.8175 178 -40.3277 179 -42.7886 180 -42.5657 181 -40.1709 182 -40.4100 183 -40.8483 184 -40.8483 185 -43.1728 186 -43.1728 187 -40.5451 188 -40.5451 189 -40.7141 190 -40.7141 191 -43.3084 192 -43.3084 193 -41.2937 194 -41.2937 195 -39.9518 196 -39.9518 197 -41.1467 198 -41.1467 199 -39.8563 200 -39.8563 201 -41.8257 202 -41.8257 203 -40.4467 204 -40.4467 205 -42.5296 206 -42.5296 207 -40.2382 208 -40.2382 209 -42.2808 210 -42.2808 211 -40.7788 212 -40.7788 213 -43.7164 214 -43.7164 215 -41.2206 216 -41.2206 217 -40.0238 218 -40.0238 219 -44.3661 220 -44.3661 221 -41.4345 222 -41.4345 223 -42.9265 224 -40.9952 225 -40.9410 226 -43.3667 227 -41.4243 228 -40.9256 229 -40.9540 230 -39.9477 231 -39.8356 232 -39.8356 233 -39.9948 234 -38.1037 235 -37.5274 236 -37.1784 237 -40.5812 238 -37.8660 239 -37.0265 240 -37.0265 241 -40.5847 242 -40.5847 243 -37.6121 244 -37.6121 245 -98.6155 246 -98.0793 247 -98.1035 248 -98.1035 249 -96.1359 250 -98.2226 251 -96.4780 252 -95.4425 253 -97.4924 254 -96.1763 255 -95.4696 256 -95.4696 257 -98.0022 258 -98.0022 259 -95.9460 260 -95.9460 E-fermi : -0.6877 XC(G=0): -5.2779 alpha+bet : -4.4302 Fermi energy: -0.6876878378 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6581 2.00000 2 -33.2988 2.00000 3 -33.2986 2.00000 4 -33.2935 2.00000 5 -32.7143 2.00000 6 -32.6757 2.00000 7 -32.5711 2.00000 8 -32.5709 2.00000 9 -30.8255 2.00000 10 -30.6028 2.00000 11 -30.3417 2.00000 12 -30.3416 2.00000 13 -30.2484 2.00000 14 -29.9147 2.00000 15 -29.7614 2.00000 16 -29.7613 2.00000 17 -27.9573 2.00000 18 -27.9500 2.00000 19 -27.4973 2.00000 20 -27.4921 2.00000 21 -26.7993 2.00000 22 -26.7935 2.00000 23 -26.5730 2.00000 24 -26.5672 2.00000 25 -25.2221 2.00000 26 -25.2205 2.00000 27 -24.9005 2.00000 28 -24.8944 2.00000 29 -24.7748 2.00000 30 -24.7719 2.00000 31 -24.7220 2.00000 32 -24.7195 2.00000 33 -24.6509 2.00000 34 -24.6465 2.00000 35 -24.5410 2.00000 36 -24.5376 2.00000 37 -24.2250 2.00000 38 -24.1151 2.00000 39 -24.0997 2.00000 40 -24.0477 2.00000 41 -24.0349 2.00000 42 -24.0259 2.00000 43 -24.0010 2.00000 44 -23.7882 2.00000 45 -23.7642 2.00000 46 -23.7482 2.00000 47 -23.7288 2.00000 48 -23.6712 2.00000 49 -23.6255 2.00000 50 -23.5971 2.00000 51 -23.5802 2.00000 52 -23.5336 2.00000 53 -23.3800 2.00000 54 -23.3385 2.00000 55 -23.3362 2.00000 56 -23.3322 2.00000 57 -23.3150 2.00000 58 -23.3081 2.00000 59 -23.3001 2.00000 60 -23.2998 2.00000 61 -23.1994 2.00000 62 -23.1749 2.00000 63 -23.1651 2.00000 64 -23.0018 2.00000 65 -22.9212 2.00000 66 -22.8992 2.00000 67 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16.27652 0.000228 0.014300 0.011260 1.32222 10.23616 16.27652 0.000228 -0.014300 0.011260 4.70976 13.90427 9.47833 0.008822 -0.024860 -0.018901 4.70976 2.15133 9.47833 0.008822 0.024860 -0.018901 9.58029 6.33374 16.88750 0.009848 -0.028084 0.032874 9.58029 9.72186 16.88750 0.009848 0.028084 0.032874 6.07848 14.29575 8.87064 -0.011661 -0.007979 -0.012461 6.07848 1.75985 8.87064 -0.011661 0.007979 -0.012461 6.48538 2.15115 16.72400 0.010668 -0.004435 0.031149 6.48538 13.90445 16.72400 0.010668 0.004435 0.031149 9.21059 10.21778 9.08502 -0.022562 -0.003494 0.023864 9.21059 5.83782 9.08502 -0.022562 0.003494 0.023864 4.97106 1.66740 16.73050 0.032903 0.038824 0.033094 4.97106 14.38820 16.73050 0.032903 -0.038824 0.033094 1.08541 9.75445 8.88318 0.028552 -0.025257 0.001342 1.08541 6.30115 8.88318 0.028552 0.025257 0.001342 9.28042 2.01836 13.85209 0.003129 0.032497 -0.006422 9.28042 14.03724 13.85209 0.003129 -0.032497 -0.006422 7.40633 2.07480 1.77039 0.005106 0.025707 0.029851 7.40633 13.98080 1.77039 0.005106 -0.025707 0.029851 6.25125 10.06045 11.94173 0.000455 0.018186 0.003279 6.25125 5.99515 11.94173 0.000455 -0.018186 0.003279 0.08099 3.16404 14.84341 -0.006960 0.020739 -0.000353 0.08099 12.89156 14.84341 -0.006960 -0.020739 -0.000353 7.17748 3.53803 1.16423 -0.072044 0.017475 0.051623 7.17748 12.51757 1.16423 -0.072044 -0.017475 0.051623 6.01475 11.26414 10.98727 -0.020835 0.001492 0.013165 6.01475 4.79146 10.98727 -0.020835 -0.001492 0.013165 5.90832 0.00000 3.83512 0.034184 0.000000 -0.020933 1.25126 0.00000 11.87911 -0.003131 0.000000 0.000366 4.68339 8.02780 13.66367 0.002333 0.000000 0.032654 4.55753 0.00000 4.66640 -0.028188 0.000000 0.012888 2.68191 0.00000 11.09665 -0.008467 0.000000 0.026096 3.33398 8.02780 14.51761 -0.001382 0.000000 0.021415 8.07303 8.02780 1.79636 -0.020084 0.000000 -0.019043 4.61230 8.02780 4.10350 -0.015197 0.000000 -0.000063 5.63302 13.01688 4.30880 0.002758 -0.002566 -0.006229 5.63302 3.03872 4.30880 0.002758 0.002566 -0.006229 0.12913 0.00000 4.21228 -0.018425 0.000000 -0.009726 7.09919 0.00000 11.85185 -0.001672 0.000000 0.008696 8.46016 8.02780 14.15514 -0.027356 0.000000 0.021284 3.44043 0.00000 14.11359 -0.000222 0.000000 -0.010148 3.61933 0.00000 1.50593 0.010209 0.000000 -0.018930 2.42782 8.02780 11.73096 0.025725 0.000000 -0.021680 4.42614 4.96460 14.13675 0.009946 0.007195 0.020818 4.42614 11.09100 14.13675 0.009946 -0.007195 0.020818 2.79663 5.16570 2.01848 -0.001217 -0.010204 0.011452 2.79663 10.88990 2.01848 -0.001217 0.010204 0.011452 1.62388 12.89919 11.98442 0.007701 0.005035 0.020471 1.62388 3.15641 11.98442 0.007701 -0.005035 0.020471 1.29357 8.02780 3.54645 0.022088 0.000000 -0.039172 7.58774 8.02780 4.99669 -0.008608 0.000000 -0.002917 2.82983 14.16917 3.92121 0.009858 -0.004805 -0.014366 2.82983 1.88643 3.92121 0.009858 0.004805 -0.014366 0.22743 0.00000 13.51619 0.012250 0.000000 0.009970 6.73773 0.00000 1.99310 -0.047021 0.000000 -0.038820 5.70317 8.02780 11.86735 -0.020084 0.000000 -0.007212 6.48096 0.00000 14.90408 -0.014083 0.000000 0.024000 0.65044 0.00000 1.11965 -0.021481 0.000000 -0.051099 9.05264 8.02780 10.48753 0.008581 0.000000 -0.023862 1.56721 6.21549 14.06111 0.001312 0.006723 0.020325 1.56721 9.84011 14.06111 0.001312 -0.006723 0.020325 5.68958 5.98777 1.45237 0.005787 0.003031 -0.017627 5.68958 10.06783 1.45237 0.005787 -0.003031 -0.017627 4.39426 14.27339 11.41878 0.006066 -0.007615 0.030952 4.39426 1.78221 11.41878 0.006066 0.007615 0.030952 ----------------------------------------------------------------------------------- total drift: -0.007799 0.000000 -0.003319 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.5728026395 eV energy without entropy= -1366.5341481578 energy(sigma->0) = -1366.55347540 d Force = 0.1105538E-01[ 0.720E-02, 0.149E-01] d Energy = 0.1117163E-01-0.116E-03 d Force = 0.1691010E+03[ 0.169E+03, 0.169E+03] d Ewald = 0.1691010E+03-0.136E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011172 1 .order -0.011055 -0.014910 -0.007201 (g-gl).g = 0.606E-01 g.g = 0.576E-01 gl.gl = 0.679E-01 g(Force) = 0.576E-01 g(Stress)= 0.000E+00 ortho =-0.446E-02 gamma = 0.89153 trial = 0.27812 opt step = 0.53790 (harmonic = 0.53790) maximal distance =0.01386818 next E = -1366.576049 (d E = -0.01442) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2312834E-03 (-0.3848802E+00) number of electron 1120.0000015 magnetization augmentation part 69.9365831 magnetization free energy = -0.134444341682E+04 energy without entropy= -0.134440378196E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1187161E-01 (-0.1120299E-01) number of electron 1120.0000015 magnetization augmentation part 69.9988528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5600 0.5600 free energy = -0.134445528843E+04 energy without entropy= -0.134442721495E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1269271E-01 (-0.1421323E-01) number of electron 1120.0000015 magnetization augmentation part 69.7936419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5006 0.8629 0.1383 free energy = -0.134446798114E+04 energy without entropy= -0.134441666462E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1539793E-01 (-0.1004233E-01) number of electron 1120.0000015 magnetization augmentation part 69.9643156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6834 0.9617 0.9617 0.1267 free energy = -0.134445258321E+04 energy without entropy= -0.134441789152E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2880855E-03 (-0.1062696E-02) number of electron 1120.0000015 magnetization augmentation part 69.9450579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8500 1.9588 0.9900 0.1265 0.3248 free energy = -0.134445287130E+04 energy without entropy= -0.134441442877E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.5244107E-03 (-0.7983851E-03) number of electron 1120.0000015 magnetization augmentation part 69.9386393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8868 2.2248 0.8919 0.8919 0.1266 0.2987 free energy = -0.134445234689E+04 energy without entropy= -0.134441302008E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.2576405E-04 (-0.5247485E-04) number of electron 1120.0000015 magnetization augmentation part 69.9386393 magnetization free energy = -0.134445232113E+04 energy without entropy= -0.134441375101E+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 -40.1065 2 -40.0869 3 -39.8960 4 -39.8960 5 -44.2666 6 -44.2666 7 -42.9111 8 -42.9111 9 -42.7753 10 -42.9262 11 -41.3917 12 -41.3917 13 -39.8737 14 -39.8737 15 -42.7828 16 -42.7828 17 -94.9350 18 -94.9350 19 -94.9210 20 -94.9210 21 -99.5188 22 -99.5188 23 -99.1533 24 -99.1533 25 -96.5144 26 -96.5144 27 -98.3988 28 -98.3988 29 -96.2934 30 -96.2934 31 -98.1532 32 -98.1532 33 -74.7129 34 -74.7129 35 -74.7280 36 -74.7280 37 -74.6819 38 -74.6819 39 -74.8391 40 -74.8391 41 -74.8293 42 -74.8293 43 -74.6573 44 -74.6573 45 -74.1235 46 -74.1235 47 -74.1286 48 -74.1286 49 -76.3410 50 -75.9563 51 -75.9563 52 -76.0010 53 -76.0010 54 -78.6889 55 -78.6889 56 -78.9800 57 -78.9800 58 -78.9471 59 -78.9471 60 -79.1519 61 -79.1519 62 -78.7960 63 -78.7960 64 -78.8143 65 -78.8143 66 -79.3430 67 -79.3430 68 -78.6086 69 -78.6086 70 -79.3287 71 -80.2018 72 -80.2018 73 -79.2004 74 -79.2004 75 -79.4234 76 -79.4234 77 -79.9716 78 -79.9716 79 -79.3759 80 -75.7845 81 -75.7845 82 -77.8013 83 -77.8013 84 -75.9762 85 -75.9762 86 -77.9678 87 -77.9678 88 -75.9775 89 -75.9775 90 -77.9826 91 -77.9826 92 -76.1399 93 -76.1399 94 -78.1269 95 -78.1269 96 -75.9583 97 -75.9583 98 -77.9578 99 -77.9578 100 -75.9647 101 -75.9647 102 -77.8613 103 -77.8613 104 -76.2886 105 -76.2886 106 -77.7618 107 -77.7618 108 -75.7570 109 -75.7570 110 -77.3476 111 -77.3476 112 -76.6466 113 -78.5471 114 -78.8442 115 -78.1938 116 -76.2285 117 -76.4896 118 -77.4387 119 -77.4387 120 -80.1712 121 -80.1712 122 -77.5902 123 -77.5902 124 -76.2558 125 -76.2558 126 -78.1690 127 -78.1690 128 -76.6271 129 -76.6271 130 -78.9362 131 -78.9362 132 -77.1572 133 -77.1572 134 -80.6575 135 -80.6575 136 -77.7657 137 -77.7657 138 -79.5335 139 -77.8069 140 -77.1886 141 -40.1734 142 -40.3109 143 -39.6807 144 -39.6807 145 -39.1266 146 -39.1266 147 -39.6466 148 -39.6466 149 -39.1541 150 -39.1541 151 -43.2288 152 -43.0917 153 -43.1273 154 -43.1273 155 -43.4366 156 -43.4366 157 -42.9188 158 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0.033224 6.07828 14.29623 8.87175 -0.008559 -0.010794 -0.015707 6.07828 1.75937 8.87175 -0.008559 0.010794 -0.015707 6.48827 2.14851 16.72628 0.034262 -0.007671 0.009467 6.48827 13.90709 16.72628 0.034262 0.007671 0.009467 9.21234 10.21825 9.08509 -0.057372 -0.004921 0.051544 9.21234 5.83735 9.08509 -0.057372 0.004921 0.051544 4.97333 1.66664 16.73000 0.023699 0.028248 0.017692 4.97333 14.38896 16.73000 0.023699 -0.028248 0.017692 1.08584 9.75446 8.88199 0.031275 -0.023781 0.001347 1.08584 6.30114 8.88199 0.031275 0.023781 0.001347 9.28056 2.01977 13.85137 0.005354 0.001258 -0.004656 9.28056 14.03583 13.85137 0.005354 -0.001258 -0.004656 7.40497 2.07761 1.76762 0.003887 0.019593 0.028918 7.40497 13.97799 1.76762 0.003887 -0.019593 0.028918 6.25022 10.06035 11.94249 0.000320 0.036519 -0.001576 6.25022 5.99525 11.94249 0.000320 -0.036519 -0.001576 0.08133 3.16461 14.84338 0.002493 0.020270 0.017242 0.08133 12.89099 14.84338 0.002493 -0.020270 0.017242 7.17015 3.54295 1.16883 -0.071921 0.019417 0.048459 7.17015 12.51265 1.16883 -0.071921 -0.019417 0.048459 6.01368 11.26510 10.98927 -0.036626 0.009971 -0.026436 6.01368 4.79050 10.98927 -0.036626 -0.009971 -0.026436 5.90914 0.00000 3.83401 0.032782 0.000000 -0.013827 1.25160 0.00000 11.87932 0.000210 0.000000 0.004602 4.68461 8.02780 13.66436 -0.015859 0.000000 0.086525 4.55876 0.00000 4.66519 -0.024490 0.000000 0.015108 2.68289 0.00000 11.09719 -0.005966 0.000000 0.032564 3.33354 8.02780 14.51677 0.046257 0.000000 0.030378 8.07377 8.02780 1.79148 -0.027239 0.000000 -0.016636 4.60950 8.02780 4.10306 -0.015707 0.000000 -0.000736 5.63318 13.01760 4.30956 0.003942 0.000885 -0.009652 5.63318 3.03800 4.30956 0.003942 -0.000885 -0.009652 0.13114 0.00000 4.21357 -0.020359 0.000000 -0.016460 7.09879 0.00000 11.85268 -0.002105 0.000000 0.004783 8.45928 8.02780 14.15672 -0.026623 0.000000 0.021291 3.43897 0.00000 14.11265 -0.002015 0.000000 -0.011787 3.61540 0.00000 1.50027 0.013072 0.000000 -0.018019 2.42755 8.02780 11.72866 0.021814 0.000000 -0.017570 4.42706 4.96499 14.13869 0.005566 0.008188 0.016972 4.42706 11.09061 14.13869 0.005566 -0.008188 0.016972 2.79574 5.16596 2.01717 -0.003396 -0.009921 0.010136 2.79574 10.88964 2.01717 -0.003396 0.009921 0.010136 1.62348 12.89913 11.98522 0.008462 0.001693 0.023042 1.62348 3.15647 11.98522 0.008462 -0.001693 0.023042 1.29202 8.02780 3.53941 0.022375 0.000000 -0.032432 7.58484 8.02780 4.99352 -0.005317 0.000000 -0.003331 2.82962 14.16949 3.91604 0.013903 -0.005791 -0.009403 2.82962 1.88611 3.91604 0.013903 0.005791 -0.009403 0.22601 0.00000 13.51823 0.017609 0.000000 0.001806 6.73349 0.00000 1.99054 -0.047092 0.000000 -0.037780 5.70204 8.02780 11.86721 -0.017502 0.000000 -0.007286 6.47971 0.00000 14.90286 -0.013762 0.000000 0.028401 0.64624 0.00000 1.11784 -0.019646 0.000000 -0.048404 9.05050 8.02780 10.48430 0.010851 0.000000 -0.025369 1.56772 6.21619 14.06106 -0.003112 0.005356 0.014677 1.56772 9.83941 14.06106 -0.003112 -0.005356 0.014677 5.68793 5.98552 1.44949 0.011110 0.004315 -0.015712 5.68793 10.07008 1.44949 0.011110 -0.004315 -0.015712 4.39424 14.27193 11.42000 0.005091 -0.004091 0.022454 4.39424 1.78367 11.42000 0.005091 0.004091 0.022454 ----------------------------------------------------------------------------------- total drift: -0.065529 0.000000 0.055248 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.5760487046 eV energy without entropy= -1366.5374785877 energy(sigma->0) = -1366.55676365 d Force = 0.3209906E-02[-0.306E-03, 0.673E-02] d Energy = 0.3246065E-02-0.362E-04 d Force = 0.1579544E+03[ 0.158E+03, 0.158E+03] d Ewald = 0.1579544E+03-0.102E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8570019E-02 (-0.4968636E+00) number of electron 1120.0000021 magnetization augmentation part 69.9466239 magnetization free energy = -0.134446091691E+04 energy without entropy= -0.134442270702E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.1230082E-01 (-0.1386357E-01) number of electron 1120.0000021 magnetization augmentation part 69.9484764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8926 0.8926 free energy = -0.134447321773E+04 energy without entropy= -0.134443494356E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3545071E-03 (-0.7078927E-03) number of electron 1120.0000021 magnetization augmentation part 69.9319332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7711 0.7711 0.7711 free energy = -0.134447286322E+04 energy without entropy= -0.134443229893E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.1470746E-02 (-0.1039024E-02) number of electron 1120.0000021 magnetization augmentation part 69.9918741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7913 1.0994 1.0994 0.1752 free energy = -0.134447433397E+04 energy without entropy= -0.134444514841E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.4734728E-03 (-0.2104357E-03) number of electron 1120.0000022 magnetization augmentation part 69.9122582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7769 1.6754 1.0388 0.2653 0.1282 free energy = -0.134447386049E+04 energy without entropy= -0.134443029757E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1497175E-02 (-0.8999123E-03) number of electron 1120.0000021 magnetization augmentation part 69.9500756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8564 2.0669 0.9081 0.9081 0.2733 0.1256 free energy = -0.134447236332E+04 energy without entropy= -0.134443488743E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.4737331E-04 (-0.4039925E-04) number of electron 1120.0000021 magnetization augmentation part 69.9500756 magnetization free energy = -0.134447241069E+04 energy without entropy= -0.134443389026E+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 -40.1130 2 -40.0800 3 -39.9008 4 -39.9008 5 -44.2667 6 -44.2667 7 -42.9100 8 -42.9100 9 -42.7869 10 -42.9244 11 -41.3934 12 -41.3934 13 -39.8699 14 -39.8699 15 -42.7896 16 -42.7896 17 -94.9305 18 -94.9305 19 -94.9167 20 -94.9167 21 -99.5227 22 -99.5227 23 -99.1561 24 -99.1561 25 -96.5213 26 -96.5213 27 -98.3954 28 -98.3954 29 -96.2948 30 -96.2948 31 -98.1556 32 -98.1556 33 -74.7137 34 -74.7137 35 -74.7319 36 -74.7319 37 -74.6675 38 -74.6675 39 -74.8320 40 -74.8320 41 -74.8238 42 -74.8238 43 -74.6582 44 -74.6582 45 -74.1203 46 -74.1203 47 -74.1258 48 -74.1258 49 -76.3375 50 -75.9589 51 -75.9589 52 -75.9974 53 -75.9974 54 -78.6951 55 -78.6951 56 -78.9805 57 -78.9805 58 -78.9587 59 -78.9587 60 -79.1608 61 -79.1608 62 -78.7980 63 -78.7980 64 -78.8127 65 -78.8127 66 -79.3373 67 -79.3373 68 -78.6110 69 -78.6110 70 -79.3314 71 -80.1976 72 -80.1976 73 -79.2100 74 -79.2100 75 -79.4287 76 -79.4287 77 -79.9734 78 -79.9734 79 -79.3744 80 -75.7918 81 -75.7918 82 -77.7930 83 -77.7930 84 -75.9738 85 -75.9738 86 -77.9685 87 -77.9685 88 -75.9764 89 -75.9764 90 -77.9673 91 -77.9673 92 -76.1592 93 -76.1592 94 -78.1323 95 -78.1323 96 -75.9450 97 -75.9450 98 -77.9492 99 -77.9492 100 -75.9629 101 -75.9629 102 -77.8637 103 -77.8637 104 -76.2966 105 -76.2966 106 -77.7608 107 -77.7608 108 -75.7663 109 -75.7663 110 -77.3698 111 -77.3698 112 -76.6444 113 -78.5503 114 -78.8483 115 -78.1973 116 -76.2321 117 -76.4863 118 -77.4408 119 -77.4408 120 -80.1645 121 -80.1645 122 -77.5867 123 -77.5867 124 -76.2620 125 -76.2620 126 -78.1789 127 -78.1789 128 -76.6302 129 -76.6302 130 -78.9299 131 -78.9299 132 -77.1625 133 -77.1625 134 -80.6549 135 -80.6549 136 -77.7679 137 -77.7679 138 -79.5302 139 -77.8114 140 -77.1917 141 -40.1553 142 -40.3158 143 -39.6851 144 -39.6851 145 -39.1383 146 -39.1383 147 -39.6666 148 -39.6666 149 -39.1380 150 -39.1380 151 -43.2215 152 -43.1047 153 -43.1094 154 -43.1094 155 -43.4260 156 -43.4260 157 -42.9519 158 -42.9519 159 -42.8419 160 -42.8419 161 -43.2588 162 -43.2588 163 -43.0813 164 -43.0813 165 -43.5514 166 -43.5514 167 -42.7385 168 -42.7385 169 -43.1657 170 -43.1952 171 -40.4859 172 -41.5660 173 -40.4753 174 -42.6205 175 -42.3681 176 -40.7414 177 -39.8408 178 -40.2866 179 -42.7909 180 -42.5785 181 -40.1947 182 -40.4156 183 -40.8497 184 -40.8497 185 -43.1592 186 -43.1592 187 -40.5164 188 -40.5164 189 -40.7226 190 -40.7226 191 -43.2925 192 -43.2925 193 -41.2857 194 -41.2857 195 -39.9573 196 -39.9573 197 -41.1602 198 -41.1602 199 -39.8730 200 -39.8730 201 -41.8397 202 -41.8397 203 -40.4662 204 -40.4662 205 -42.5253 206 -42.5253 207 -40.2703 208 -40.2703 209 -42.2711 210 -42.2711 211 -40.7997 212 -40.7997 213 -43.7372 214 -43.7372 215 -41.2200 216 -41.2200 217 -40.0410 218 -40.0410 219 -44.3662 220 -44.3662 221 -41.4379 222 -41.4379 223 -42.8972 224 -41.0001 225 -40.9193 226 -43.3614 227 -41.4287 228 -40.9006 229 -40.9649 230 -39.9599 231 -39.8380 232 -39.8380 233 -39.9971 234 -38.0962 235 -37.5190 236 -37.1725 237 -40.5733 238 -37.8617 239 -37.0179 240 -37.0179 241 -40.5901 242 -40.5901 243 -37.6083 244 -37.6083 245 -98.6287 246 -98.0946 247 -98.1074 248 -98.1074 249 -96.1284 250 -98.2028 251 -96.4722 252 -95.4388 253 -97.4887 254 -96.1764 255 -95.4658 256 -95.4658 257 -98.0126 258 -98.0126 259 -95.9449 260 -95.9449 E-fermi : -0.6860 XC(G=0): -5.2817 alpha+bet : -4.4302 Fermi energy: -0.6859901476 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6685 2.00000 2 -33.3041 2.00000 3 -33.3039 2.00000 4 -33.2855 2.00000 5 -32.7165 2.00000 6 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7.72440 9.90686 4.11216 0.030153 0.039979 -0.048200 7.72440 6.14874 4.11216 0.030153 -0.039979 -0.048200 2.53967 13.71961 6.36515 0.005816 0.001284 -0.004198 2.53967 2.33599 6.36515 0.005816 -0.001284 -0.004198 1.21433 14.35118 6.94053 -0.045274 -0.007354 -0.034956 1.21433 1.70442 6.94053 -0.045274 0.007354 -0.034956 7.70375 10.21118 6.90630 0.005955 0.017183 0.012353 7.70375 5.84442 6.90630 0.005955 -0.017183 0.012353 6.20247 9.68354 6.87955 0.022276 -0.012735 -0.028546 6.20247 6.37206 6.87955 0.022276 0.012735 -0.028546 0.72340 10.05170 3.97897 0.013917 -0.000215 -0.036338 0.72340 6.00390 3.97897 0.013917 0.000215 -0.036338 1.31879 11.16445 4.90241 -0.013228 0.055802 -0.031272 1.31879 4.89115 4.90241 -0.013228 -0.055802 -0.031272 2.54785 8.02780 1.87318 0.049930 0.000000 -0.055639 3.86838 8.02780 0.96876 -0.018887 0.000000 0.031220 0.31287 0.00000 15.90813 0.014283 0.000000 -0.005702 5.48253 8.02780 9.83469 0.011965 0.000000 0.014310 9.16238 0.00000 17.28125 -0.011089 0.000000 0.059361 6.38930 8.02780 8.57295 0.025930 0.000000 -0.007458 6.27662 0.00000 6.29873 0.005317 0.000000 -0.015124 1.09949 0.00000 9.65104 -0.003372 0.000000 0.068356 5.00572 8.02780 16.16901 -0.021364 0.000000 -0.025235 9.14264 8.02780 19.70229 -0.016320 0.000000 -0.060530 5.73907 0.00000 7.75879 -0.000931 0.000000 -0.006949 1.59000 0.00000 8.15942 0.042319 0.000000 -0.001924 4.47227 8.02780 17.64559 -0.067829 0.000000 0.041422 0.34753 8.02780 18.36149 0.051077 0.000000 0.020146 5.65107 2.47081 12.85609 -0.019221 -0.005790 0.000012 5.65107 13.58479 12.85609 -0.019221 0.005790 0.000012 1.53636 2.64010 2.69452 0.014337 -0.019975 0.052693 1.53636 13.41550 2.69452 0.014337 0.019975 0.052693 0.30845 10.42202 12.77533 -0.006804 0.016356 0.006991 0.30845 5.63358 12.77533 -0.006804 -0.016356 0.006991 6.44612 1.90511 14.10783 -0.002351 0.000845 0.017898 6.44612 14.15049 14.10783 -0.002351 -0.000845 0.017898 0.58313 2.12253 1.57540 -0.037605 0.025442 -0.025230 0.58313 13.93307 1.57540 -0.037605 -0.025442 -0.025230 8.98726 9.96274 11.56778 -0.029794 -0.013378 -0.002617 8.98726 6.09286 11.56778 -0.029794 0.013378 -0.002617 1.32408 5.82772 16.27704 -0.001613 0.012553 -0.003539 1.32408 10.22788 16.27704 -0.001613 -0.012553 -0.003539 4.71058 13.90252 9.47879 -0.001339 -0.024988 -0.006048 4.71058 2.15308 9.47879 -0.001339 0.024988 -0.006048 9.58188 6.33789 16.89137 -0.030835 -0.002586 0.013913 9.58188 9.71771 16.89137 -0.030835 0.002586 0.013913 6.07793 14.29657 8.87268 0.016809 0.001559 -0.008909 6.07793 1.75903 8.87268 0.016809 -0.001559 -0.008909 6.49188 2.14558 16.72885 0.036976 -0.009552 0.000815 6.49188 13.91002 16.72885 0.036976 0.009552 0.000815 9.21328 10.21867 9.08598 -0.017772 -0.000008 0.016476 9.21328 5.83693 9.08598 -0.017772 0.000008 0.016476 4.97612 1.66627 16.72975 -0.014894 -0.007349 -0.019007 4.97612 14.38933 16.72975 -0.014894 0.007349 -0.019007 1.08679 9.75409 8.88076 0.025757 -0.010149 -0.007671 1.08679 6.30151 8.88076 0.025757 0.010149 -0.007671 9.28080 2.02128 13.85054 0.008307 -0.030408 0.000834 9.28080 14.03432 13.85054 0.008307 0.030408 0.000834 7.40359 2.08090 1.76514 -0.008790 -0.036163 0.008617 7.40359 13.97470 1.76514 -0.008790 0.036163 0.008617 6.24913 10.06083 11.94327 -0.002052 0.006367 -0.001019 6.24913 5.99477 11.94327 -0.002052 -0.006367 -0.001019 0.08173 3.16554 14.84363 0.012235 0.016832 0.039842 0.08173 12.89006 14.84363 0.012235 -0.016832 0.039842 7.16123 3.54847 1.17448 -0.084470 0.026718 0.018395 7.16123 12.50713 1.17448 -0.084470 -0.026718 0.018395 6.01197 11.26627 10.99097 -0.023694 0.001887 0.000103 6.01197 4.78933 10.99097 -0.023694 -0.001887 0.000103 5.91052 0.00000 3.83262 0.015746 0.000000 0.024844 1.25197 0.00000 11.87961 0.003065 0.000000 0.004473 4.68565 8.02780 13.66647 -0.008806 0.000000 0.065963 4.55968 0.00000 4.66415 -0.009263 0.000000 0.017114 2.68382 0.00000 11.09830 -0.000560 0.000000 0.035500 3.33381 8.02780 14.51637 0.044078 0.000000 0.031925 8.07413 8.02780 1.78604 -0.027376 0.000000 -0.019783 4.60628 8.02780 4.10259 -0.014598 0.000000 -0.000607 5.63343 13.01837 4.31020 0.004042 0.003716 -0.013883 5.63343 3.03723 4.31020 0.004042 -0.003716 -0.013883 0.13294 0.00000 4.21467 -0.023414 0.000000 -0.021809 7.09832 0.00000 11.85363 0.000559 0.000000 0.005551 8.45793 8.02780 14.15874 -0.019653 0.000000 0.009598 3.43740 0.00000 14.11146 0.001463 0.000000 -0.004804 3.61145 0.00000 1.49398 0.008116 0.000000 -0.019836 2.42761 8.02780 11.72593 0.016731 0.000000 -0.016771 4.42813 4.96553 14.14101 0.006376 0.010321 0.016810 4.42813 11.09007 14.14101 0.006376 -0.010321 0.016810 2.79474 5.16609 2.01593 -0.008299 -0.009875 0.009941 2.79474 10.88951 2.01593 -0.008299 0.009875 0.009941 1.62318 12.89910 11.98645 0.004063 -0.001216 0.019039 1.62318 3.15650 11.98645 0.004063 0.001216 0.019039 1.29074 8.02780 3.53141 0.019559 0.000000 -0.022569 7.58169 8.02780 4.99011 -0.002603 0.000000 -0.001298 2.82963 14.16973 3.91041 0.013255 -0.008160 -0.011125 2.82963 1.88587 3.91041 0.013255 0.008160 -0.011125 0.22480 0.00000 13.52041 0.022201 0.000000 -0.006605 6.72823 0.00000 1.98722 -0.048172 0.000000 -0.032830 5.70056 8.02780 11.86694 -0.016730 0.000000 -0.004781 6.47816 0.00000 14.90203 -0.012655 0.000000 0.028848 0.64147 0.00000 1.11515 -0.018372 0.000000 -0.045045 9.04841 8.02780 10.48047 0.011805 0.000000 -0.023265 1.56821 6.21701 14.06124 -0.009128 0.002248 0.005555 1.56821 9.83859 14.06124 -0.009128 -0.002248 0.005555 5.68637 5.98320 1.44619 0.018579 0.003492 -0.011762 5.68637 10.07240 1.44619 0.018579 -0.003492 -0.011762 4.39430 14.27031 11.42166 0.004446 -0.001946 0.016152 4.39430 1.78529 11.42166 0.004446 0.001946 0.016152 ----------------------------------------------------------------------------------- total drift: -0.159629 -0.000000 0.068527 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.5895119772 eV energy without entropy= -1366.5509915403 energy(sigma->0) = -1366.57025176 d Force = 0.1340089E-01[ 0.872E-02, 0.181E-01] d Energy = 0.1346327E-01-0.624E-04 d Force = 0.1822142E+03[ 0.182E+03, 0.182E+03] d Ewald = 0.1822142E+03 0.119E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013463 1 .order -0.013401 -0.018079 -0.008723 (g-gl).g = 0.481E-01 g.g = 0.558E-01 gl.gl = 0.576E-01 g(Force) = 0.558E-01 g(Stress)= 0.000E+00 ortho =-0.118E-02 gamma = 0.83477 trial = 0.33008 opt step = 0.63786 (harmonic = 0.63786) maximal distance =0.01531444 next E = -1366.593517 (d E = -0.01747) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1933898E-03 (-0.4316538E+00) number of electron 1120.0000028 magnetization augmentation part 69.9485228 magnetization free energy = -0.134447255671E+04 energy without entropy= -0.134443457069E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1068858E-01 (-0.1205358E-01) number of electron 1120.0000028 magnetization augmentation part 69.9458925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9009 0.9009 free energy = -0.134448324529E+04 energy without entropy= -0.134444445725E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2962296E-03 (-0.7285538E-03) number of electron 1120.0000028 magnetization augmentation part 69.9567617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8152 0.8152 0.8152 free energy = -0.134448294906E+04 energy without entropy= -0.134444646499E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1157900E-02 (-0.1031299E-02) number of electron 1120.0000028 magnetization augmentation part 69.9025382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7948 1.1079 1.1079 0.1687 free energy = -0.134448410696E+04 energy without entropy= -0.134443931266E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.5705633E-03 (-0.1255087E-03) number of electron 1120.0000028 magnetization augmentation part 69.9803202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8002 1.7197 1.0257 0.3274 0.1279 free energy = -0.134448353639E+04 energy without entropy= -0.134445168871E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1007592E-02 (-0.3180389E-03) number of electron 1120.0000028 magnetization augmentation part 69.9446944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8835 2.1666 0.9149 0.9149 0.2948 0.1262 free energy = -0.134448252880E+04 energy without entropy= -0.134444403113E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.1540434E-04 (-0.3958662E-04) number of electron 1120.0000028 magnetization augmentation part 69.9446944 magnetization free energy = -0.134448254421E+04 energy without entropy= -0.134444443944E+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 -40.1198 2 -40.0739 3 -39.9057 4 -39.9057 5 -44.2658 6 -44.2658 7 -42.9078 8 -42.9078 9 -42.7984 10 -42.9213 11 -41.3967 12 -41.3967 13 -39.8668 14 -39.8668 15 -42.7961 16 -42.7961 17 -94.9279 18 -94.9279 19 -94.9142 20 -94.9142 21 -99.5265 22 -99.5265 23 -99.1576 24 -99.1576 25 -96.5287 26 -96.5287 27 -98.3928 28 -98.3928 29 -96.2962 30 -96.2962 31 -98.1578 32 -98.1578 33 -74.7129 34 -74.7129 35 -74.7375 36 -74.7375 37 -74.6562 38 -74.6562 39 -74.8275 40 -74.8275 41 -74.8180 42 -74.8180 43 -74.6580 44 -74.6580 45 -74.1206 46 -74.1206 47 -74.1207 48 -74.1207 49 -76.3338 50 -75.9609 51 -75.9609 52 -75.9932 53 -75.9932 54 -78.7002 55 -78.7002 56 -78.9808 57 -78.9808 58 -78.9695 59 -78.9695 60 -79.1690 61 -79.1690 62 -78.7988 63 -78.7988 64 -78.8102 65 -78.8102 66 -79.3321 67 -79.3321 68 -78.6129 69 -78.6129 70 -79.3323 71 -80.1936 72 -80.1936 73 -79.2182 74 -79.2182 75 -79.4328 76 -79.4328 77 -79.9742 78 -79.9742 79 -79.3732 80 -75.7992 81 -75.7992 82 -77.7854 83 -77.7854 84 -75.9724 85 -75.9724 86 -77.9697 87 -77.9697 88 -75.9766 89 -75.9766 90 -77.9532 91 -77.9532 92 -76.1780 93 -76.1780 94 -78.1379 95 -78.1379 96 -75.9332 97 -75.9332 98 -77.9412 99 -77.9412 100 -75.9615 101 -75.9615 102 -77.8668 103 -77.8668 104 -76.3059 105 -76.3059 106 -77.7602 107 -77.7602 108 -75.7760 109 -75.7760 110 -77.3904 111 -77.3904 112 -76.6422 113 -78.5527 114 -78.8524 115 -78.2006 116 -76.2366 117 -76.4833 118 -77.4437 119 -77.4437 120 -80.1581 121 -80.1581 122 -77.5848 123 -77.5848 124 -76.2695 125 -76.2695 126 -78.1886 127 -78.1886 128 -76.6330 129 -76.6330 130 -78.9228 131 -78.9228 132 -77.1686 133 -77.1686 134 -80.6519 135 -80.6519 136 -77.7716 137 -77.7716 138 -79.5272 139 -77.8162 140 -77.1969 141 -40.1379 142 -40.3198 143 -39.6881 144 -39.6881 145 -39.1489 146 -39.1489 147 -39.6851 148 -39.6851 149 -39.1221 150 -39.1221 151 -43.2123 152 -43.1147 153 -43.0922 154 -43.0922 155 -43.4157 156 -43.4157 157 -42.9822 158 -42.9822 159 -42.8574 160 -42.8574 161 -43.2616 162 -43.2616 163 -43.0931 164 -43.0931 165 -43.5591 166 -43.5591 167 -42.7485 168 -42.7485 169 -43.1758 170 -43.1822 171 -40.4687 172 -41.5777 173 -40.4729 174 -42.6165 175 -42.3737 176 -40.7504 177 -39.8469 178 -40.2587 179 -42.7919 180 -42.5768 181 -40.2151 182 -40.4297 183 -40.8536 184 -40.8536 185 -43.1360 186 -43.1360 187 -40.4985 188 -40.4985 189 -40.7295 190 -40.7295 191 -43.2798 192 -43.2798 193 -41.2794 194 -41.2794 195 -39.9604 196 -39.9604 197 -41.1731 198 -41.1731 199 -39.8993 200 -39.8993 201 -41.8562 202 -41.8562 203 -40.4710 204 -40.4710 205 -42.5075 206 -42.5075 207 -40.2885 208 -40.2885 209 -42.2586 210 -42.2586 211 -40.8131 212 -40.8131 213 -43.7536 214 -43.7536 215 -41.2315 216 -41.2315 217 -40.0520 218 -40.0520 219 -44.3675 220 -44.3675 221 -41.4345 222 -41.4345 223 -42.8768 224 -41.0061 225 -40.9289 226 -43.3569 227 -41.4356 228 -40.9061 229 -40.9683 230 -39.9622 231 -39.8380 232 -39.8380 233 -39.9973 234 -38.0989 235 -37.5245 236 -37.1716 237 -40.5678 238 -37.8676 239 -37.0223 240 -37.0223 241 -40.5903 242 -40.5903 243 -37.6117 244 -37.6117 245 -98.6297 246 -98.0975 247 -98.1095 248 -98.1095 249 -96.1291 250 -98.1915 251 -96.4730 252 -95.4387 253 -97.4848 254 -96.1796 255 -95.4742 256 -95.4742 257 -98.0185 258 -98.0185 259 -95.9492 260 -95.9492 E-fermi : -0.6839 XC(G=0): -5.2845 alpha+bet : -4.4302 Fermi energy: -0.6838608167 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6717 2.00000 2 -33.3043 2.00000 3 -33.3041 2.00000 4 -33.2800 2.00000 5 -32.7168 2.00000 6 -32.6902 2.00000 7 -32.5736 2.00000 8 -32.5735 2.00000 9 -30.8208 2.00000 10 -30.6043 2.00000 11 -30.3412 2.00000 12 -30.3412 2.00000 13 -30.2463 2.00000 14 -29.9082 2.00000 15 -29.7576 2.00000 16 -29.7575 2.00000 17 -27.9561 2.00000 18 -27.9487 2.00000 19 -27.5095 2.00000 20 -27.5044 2.00000 21 -26.7940 2.00000 22 -26.7882 2.00000 23 -26.5724 2.00000 24 -26.5669 2.00000 25 -25.2282 2.00000 26 -25.2268 2.00000 27 -24.9026 2.00000 28 -24.8963 2.00000 29 -24.7530 2.00000 30 -24.7499 2.00000 31 -24.6903 2.00000 32 -24.6878 2.00000 33 -24.6442 2.00000 34 -24.6398 2.00000 35 -24.5348 2.00000 36 -24.5314 2.00000 37 -24.2069 2.00000 38 -24.1373 2.00000 39 -24.1214 2.00000 40 -24.0754 2.00000 41 -24.0594 2.00000 42 -24.0421 2.00000 43 -24.0213 2.00000 44 -23.8059 2.00000 45 -23.7800 2.00000 46 -23.7554 2.00000 47 -23.7336 2.00000 48 -23.6672 2.00000 49 -23.6232 2.00000 50 -23.5818 2.00000 51 -23.5654 2.00000 52 -23.5351 2.00000 53 -23.3938 2.00000 54 -23.3512 2.00000 55 -23.3196 2.00000 56 -23.3133 2.00000 57 -23.3103 2.00000 58 -23.3082 2.00000 59 -23.2980 2.00000 60 -23.2913 2.00000 61 -23.2138 2.00000 62 -23.1889 2.00000 63 -23.1815 2.00000 64 -23.0200 2.00000 65 -22.9438 2.00000 66 -22.9203 2.00000 67 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16.27716 -0.016932 0.014703 0.010470 1.32508 10.22384 16.27716 -0.016932 -0.014703 0.010470 4.71101 13.90149 9.47888 -0.008572 -0.024061 0.004882 4.71101 2.15411 9.47888 -0.008572 0.024061 0.004882 9.58278 6.33964 16.89347 -0.079358 0.027150 -0.003654 9.58278 9.71596 16.89347 -0.079358 -0.027150 -0.003654 6.07760 14.29689 8.87355 0.040370 0.013167 -0.002264 6.07760 1.75871 8.87355 0.040370 -0.013167 -0.002264 6.49525 2.14286 16.73124 0.037946 -0.011342 -0.005977 6.49525 13.91274 16.73124 0.037946 0.011342 -0.005977 9.21416 10.21906 9.08682 0.018777 0.004790 -0.015980 9.21416 5.83654 9.08682 0.018777 -0.004790 -0.015980 4.97872 1.66593 16.72952 -0.051318 -0.040675 -0.053218 4.97872 14.38967 16.72952 -0.051318 0.040675 -0.053218 1.08769 9.75374 8.87960 0.019817 0.003121 -0.016094 1.08769 6.30186 8.87960 0.019817 -0.003121 -0.016094 9.28102 2.02270 13.84975 0.010957 -0.059986 0.006063 9.28102 14.03290 13.84975 0.010957 0.059986 0.006063 7.40231 2.08397 1.76283 -0.021058 -0.088230 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-0.004745 -0.019181 0.13463 0.00000 4.21570 -0.022808 0.000000 -0.033453 7.09789 0.00000 11.85452 0.001272 0.000000 0.002548 8.45667 8.02780 14.16063 -0.014402 0.000000 0.003230 3.43593 0.00000 14.11035 0.000982 0.000000 0.000844 3.60776 0.00000 1.48812 0.005282 0.000000 -0.019189 2.42766 8.02780 11.72339 0.011846 0.000000 -0.018909 4.42913 4.96604 14.14317 0.005811 0.013926 0.017316 4.42913 11.08956 14.14317 0.005811 -0.013926 0.017316 2.79381 5.16620 2.01478 -0.010841 -0.011051 0.012573 2.79381 10.88940 2.01478 -0.010841 0.011051 0.012573 1.62290 12.89907 11.98759 -0.000440 -0.004572 0.015342 1.62290 3.15653 11.98759 -0.000440 0.004572 0.015342 1.28955 8.02780 3.52396 0.017309 0.000000 -0.015356 7.57875 8.02780 4.98693 0.000140 0.000000 0.001090 2.82963 14.16996 3.90515 0.012566 -0.010665 -0.011568 2.82963 1.88564 3.90515 0.012566 0.010665 -0.011568 0.22366 0.00000 13.52245 0.026269 0.000000 -0.014304 6.72334 0.00000 1.98413 -0.048911 0.000000 -0.026207 5.69919 8.02780 11.86668 -0.016794 0.000000 -0.001023 6.47672 0.00000 14.90125 -0.011741 0.000000 0.028969 0.63702 0.00000 1.11265 -0.017614 0.000000 -0.041366 9.04645 8.02780 10.47690 0.012247 0.000000 -0.019914 1.56867 6.21778 14.06141 -0.014997 -0.000681 -0.003145 1.56867 9.83782 14.06141 -0.014997 0.000681 -0.003145 5.68491 5.98103 1.44312 0.026046 0.003335 -0.006835 5.68491 10.07457 1.44312 0.026046 -0.003335 -0.006835 4.39435 14.26881 11.42320 0.003624 0.000743 0.009877 4.39435 1.78679 11.42320 0.003624 -0.000743 0.009877 ----------------------------------------------------------------------------------- total drift: -0.160539 -0.000000 0.007312 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.5934082405 eV energy without entropy= -1366.5553034725 energy(sigma->0) = -1366.57435586 d Force = 0.3790262E-02[-0.553E-03, 0.813E-02] d Energy = 0.3896263E-02-0.106E-03 d Force = 0.1699069E+03[ 0.170E+03, 0.170E+03] d Ewald = 0.1699069E+03 0.362E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8302833E-02 (-0.4603866E+00) number of electron 1120.0000042 magnetization augmentation part 69.9355326 magnetization free energy = -0.134449083163E+04 energy without entropy= -0.134445097494E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1355032E-01 (-0.1271451E-01) number of electron 1120.0000042 magnetization augmentation part 69.9997679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5317 0.5317 free energy = -0.134450438196E+04 energy without entropy= -0.134447739660E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1206272E-01 (-0.1314351E-01) number of electron 1120.0000042 magnetization augmentation part 69.7922143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4870 0.8399 0.1340 free energy = -0.134451644468E+04 energy without entropy= -0.134446465499E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1521101E-01 (-0.8750835E-02) number of electron 1120.0000042 magnetization augmentation part 69.9586576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7403 1.0472 1.0472 0.1264 free energy = -0.134450123366E+04 energy without entropy= -0.134446570730E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4556256E-03 (-0.9895536E-03) number of electron 1120.0000042 magnetization augmentation part 69.9404872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7942 1.6991 1.0283 0.1259 0.3234 free energy = -0.134450168929E+04 energy without entropy= -0.134446233478E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5345220E-03 (-0.8213839E-03) number of electron 1120.0000042 magnetization augmentation part 69.9392304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8444 2.0130 0.8982 0.8982 0.1260 0.2863 free energy = -0.134450115477E+04 energy without entropy= -0.134446180229E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.3570478E-04 (-0.6187068E-04) number of electron 1120.0000042 magnetization augmentation part 69.9392304 magnetization free energy = -0.134450111906E+04 energy without entropy= -0.134446275301E+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 -40.1272 2 -40.0859 3 -39.9115 4 -39.9115 5 -44.2728 6 -44.2728 7 -42.9136 8 -42.9136 9 -42.8043 10 -42.9282 11 -41.3997 12 -41.3997 13 -39.8787 14 -39.8787 15 -42.7957 16 -42.7957 17 -94.9277 18 -94.9277 19 -94.9144 20 -94.9144 21 -99.5273 22 -99.5273 23 -99.1593 24 -99.1593 25 -96.5393 26 -96.5393 27 -98.3912 28 -98.3912 29 -96.3060 30 -96.3060 31 -98.1611 32 -98.1611 33 -74.7229 34 -74.7229 35 -74.7369 36 -74.7369 37 -74.6756 38 -74.6756 39 -74.8312 40 -74.8312 41 -74.8310 42 -74.8310 43 -74.6645 44 -74.6645 45 -74.1057 46 -74.1057 47 -74.1027 48 -74.1027 49 -76.3377 50 -75.9631 51 -75.9631 52 -75.9998 53 -75.9998 54 -78.6967 55 -78.6967 56 -78.9923 57 -78.9923 58 -78.9636 59 -78.9636 60 -79.1666 61 -79.1666 62 -78.8021 63 -78.8021 64 -78.8151 65 -78.8151 66 -79.3386 67 -79.3386 68 -78.6140 69 -78.6140 70 -79.3396 71 -80.1949 72 -80.1949 73 -79.2218 74 -79.2218 75 -79.4345 76 -79.4345 77 -79.9772 78 -79.9772 79 -79.3694 80 -75.8136 81 -75.8136 82 -77.7902 83 -77.7902 84 -75.9824 85 -75.9824 86 -77.9616 87 -77.9616 88 -75.9866 89 -75.9866 90 -77.9483 91 -77.9483 92 -76.1921 93 -76.1921 94 -78.1430 95 -78.1430 96 -75.9408 97 -75.9408 98 -77.9550 99 -77.9550 100 -75.9650 101 -75.9650 102 -77.8720 103 -77.8720 104 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-40.1967 182 -40.4121 183 -40.8483 184 -40.8483 185 -43.1182 186 -43.1182 187 -40.5018 188 -40.5018 189 -40.7304 190 -40.7304 191 -43.2774 192 -43.2774 193 -41.2745 194 -41.2745 195 -39.9713 196 -39.9713 197 -41.1822 198 -41.1822 199 -39.9056 200 -39.9056 201 -41.8595 202 -41.8595 203 -40.4765 204 -40.4765 205 -42.5047 206 -42.5047 207 -40.2821 208 -40.2821 209 -42.2562 210 -42.2562 211 -40.8086 212 -40.8086 213 -43.7479 214 -43.7479 215 -41.2357 216 -41.2357 217 -40.0508 218 -40.0508 219 -44.3556 220 -44.3556 221 -41.4327 222 -41.4327 223 -42.8733 224 -41.0215 225 -40.9484 226 -43.3589 227 -41.4474 228 -40.9262 229 -40.9685 230 -39.9634 231 -39.8368 232 -39.8368 233 -39.9999 234 -38.1049 235 -37.5296 236 -37.1770 237 -40.5610 238 -37.8711 239 -37.0273 240 -37.0273 241 -40.5893 242 -40.5893 243 -37.6144 244 -37.6144 245 -98.6294 246 -98.0953 247 -98.1118 248 -98.1118 249 -96.1367 250 -98.1827 251 -96.4765 252 -95.4465 253 -97.4774 254 -96.1844 255 -95.4768 256 -95.4768 257 -98.0196 258 -98.0196 259 -95.9547 260 -95.9547 E-fermi : -0.6807 XC(G=0): -5.2862 alpha+bet : -4.4302 Fermi energy: -0.6807276634 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6718 2.00000 2 -33.3032 2.00000 3 -33.3030 2.00000 4 -33.2732 2.00000 5 -32.7192 2.00000 6 -32.6914 2.00000 7 -32.5725 2.00000 8 -32.5723 2.00000 9 -30.8267 2.00000 10 -30.6077 2.00000 11 -30.3440 2.00000 12 -30.3439 2.00000 13 -30.2517 2.00000 14 -29.9137 2.00000 15 -29.7627 2.00000 16 -29.7626 2.00000 17 -27.9658 2.00000 18 -27.9585 2.00000 19 -27.5105 2.00000 20 -27.5054 2.00000 21 -26.7928 2.00000 22 -26.7869 2.00000 23 -26.5707 2.00000 24 -26.5651 2.00000 25 -25.2191 2.00000 26 -25.2176 2.00000 27 -24.9140 2.00000 28 -24.9077 2.00000 29 -24.7545 2.00000 30 -24.7514 2.00000 31 -24.6859 2.00000 32 -24.6835 2.00000 33 -24.6517 2.00000 34 -24.6473 2.00000 35 -24.5406 2.00000 36 -24.5373 2.00000 37 -24.2064 2.00000 38 -24.1361 2.00000 39 -24.1203 2.00000 40 -24.0746 2.00000 41 -24.0622 2.00000 42 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0.026141 1.31813 4.88870 4.90427 0.017734 -0.026980 0.026141 2.54784 8.02780 1.86071 0.022187 0.000000 0.002005 3.87020 8.02780 0.96220 -0.065916 0.000000 0.019741 0.30530 0.00000 15.90894 0.023875 0.000000 0.040294 5.48218 8.02780 9.83393 0.004000 0.000000 0.032172 9.15966 0.00000 17.28656 0.038941 0.000000 0.032476 6.38785 8.02780 8.57267 0.003519 0.000000 -0.005555 6.27827 0.00000 6.29682 0.003901 0.000000 -0.008744 1.10309 0.00000 9.65285 -0.015228 0.000000 0.041212 5.00579 8.02780 16.17207 -0.014029 0.000000 0.020300 9.13338 8.02780 19.70998 -0.013550 0.000000 -0.035347 5.73935 0.00000 7.75700 0.012366 0.000000 -0.014774 1.59459 0.00000 8.16033 0.005797 0.000000 0.015293 4.46742 8.02780 17.64766 -0.048166 0.000000 0.037754 0.34929 8.02780 18.37617 0.016536 0.000000 0.024569 5.64891 2.47236 12.85610 -0.011146 -0.001600 0.007965 5.64891 13.58324 12.85610 -0.011146 0.001600 0.007965 1.53454 2.63851 2.68966 -0.049445 0.006026 -0.010197 1.53454 13.41709 2.68966 -0.049445 -0.006026 -0.010197 0.30569 10.41808 12.77463 -0.050330 0.043805 -0.035016 0.30569 5.63752 12.77463 -0.050330 -0.043805 -0.035016 6.44523 1.90687 14.10744 -0.007112 0.002439 0.020420 6.44523 14.14873 14.10744 -0.007112 -0.002439 0.020420 0.57953 2.12533 1.56619 -0.033768 0.044214 -0.007384 0.57953 13.93027 1.56619 -0.033768 -0.044214 -0.007384 8.98140 9.95925 11.56727 -0.020261 0.027616 0.018540 8.98140 6.09635 11.56727 -0.020261 -0.027616 0.018540 1.32586 5.83600 16.27741 -0.017992 0.014653 0.000697 1.32586 10.21960 16.27741 -0.017992 -0.014653 0.000697 4.71134 13.90016 9.47903 -0.010802 -0.021885 0.009461 4.71134 2.15544 9.47903 -0.010802 0.021885 0.009461 9.58268 6.34173 16.89552 -0.062927 0.023178 -0.005393 9.58268 9.71387 16.89552 -0.062927 -0.023178 -0.005393 6.07779 14.29738 8.87439 0.036372 0.009801 -0.004128 6.07779 1.75822 8.87439 0.036372 -0.009801 -0.004128 6.49910 2.13998 16.73357 0.030180 -0.009659 -0.004731 6.49910 13.91562 16.73357 0.030180 0.009659 -0.004731 9.21528 10.21952 9.08745 0.026462 0.005605 -0.021642 9.21528 5.83608 9.08745 0.026462 -0.005605 -0.021642 4.98066 1.66507 16.72861 -0.006002 -0.012985 -0.022847 4.98066 14.39053 16.72861 -0.006002 0.012985 -0.022847 1.08883 9.75344 8.87824 0.007270 0.015603 -0.021634 1.08883 6.30216 8.87824 0.007270 -0.015603 -0.021634 9.28138 2.02335 13.84905 0.009469 -0.024552 0.015172 9.28138 14.03225 13.84905 0.009469 0.024552 0.015172 7.40075 2.08592 1.76038 -0.025293 -0.074163 -0.015902 7.40075 13.96968 1.76038 -0.025293 0.074163 -0.015902 6.24704 10.06145 11.94473 -0.005089 -0.022107 -0.000264 6.24704 5.99415 11.94473 -0.005089 0.022107 -0.000264 0.08275 3.16744 14.84487 0.014304 0.006501 0.047281 0.08275 12.88816 14.84487 0.014304 -0.006501 0.047281 7.14338 3.55916 1.18497 -0.090028 0.018751 0.000181 7.14338 12.49644 1.18497 -0.090028 -0.018751 0.000181 6.00861 11.26839 10.99444 -0.004463 -0.007772 0.039209 6.00861 4.78721 10.99444 -0.004463 0.007772 0.039209 5.91311 0.00000 3.83078 -0.005719 0.000000 0.055874 1.25272 0.00000 11.88021 0.001002 0.000000 0.011612 4.68756 8.02780 13.67100 0.007690 0.000000 0.009772 4.56145 0.00000 4.66245 0.003490 0.000000 0.014611 2.68562 0.00000 11.10084 0.005129 0.000000 0.037366 3.33485 8.02780 14.51604 -0.006407 0.000000 0.028623 8.07445 8.02780 1.77566 -0.027372 0.000000 -0.011235 4.60013 8.02780 4.10170 -0.011791 0.000000 -0.004265 5.63393 13.01987 4.31116 0.002422 0.005397 -0.022158 5.63393 3.03573 4.31116 0.002422 -0.005397 -0.022158 0.13602 0.00000 4.21630 -0.022976 0.000000 -0.036933 7.09747 0.00000 11.85544 0.000005 0.000000 -0.000204 8.45522 8.02780 14.16255 -0.010671 0.000000 -0.000943 3.43447 0.00000 14.10925 0.003662 0.000000 0.004720 3.60414 0.00000 1.48200 0.008022 0.000000 -0.015283 2.42787 8.02780 11.72060 0.006261 0.000000 -0.007332 4.43020 4.96673 14.14556 0.001875 0.018657 0.011473 4.43020 11.08887 14.14556 0.001875 -0.018657 0.011473 2.79274 5.16617 2.01378 -0.009256 -0.012268 0.013546 2.79274 10.88943 2.01378 -0.009256 0.012268 0.013546 1.62261 12.89898 11.98893 0.000289 -0.012163 0.007080 1.62261 3.15662 11.98893 0.000289 0.012163 0.007080 1.28857 8.02780 3.51631 0.015553 0.000000 -0.008653 7.57581 8.02780 4.98376 0.002235 0.000000 0.007015 2.82980 14.17005 3.89975 0.011101 -0.012566 -0.008650 2.82980 1.88555 3.89975 0.011101 0.012566 -0.008650 0.22286 0.00000 13.52431 0.028341 0.000000 -0.020177 6.71781 0.00000 1.98070 -0.044861 0.000000 -0.022549 5.69760 8.02780 11.86642 -0.012630 0.000000 -0.000306 6.47512 0.00000 14.90084 -0.010992 0.000000 0.028768 0.63234 0.00000 1.10961 -0.016675 0.000000 -0.036862 9.04466 8.02780 10.47307 0.013393 0.000000 -0.014444 1.56894 6.21854 14.06154 -0.017193 -0.001994 -0.006756 1.56894 9.83706 14.06154 -0.017193 0.001994 -0.006756 5.68378 5.97891 1.43995 0.029059 0.003153 -0.005629 5.68378 10.07669 1.43995 0.029059 -0.003153 -0.005629 4.39445 14.26731 11.42487 0.003110 0.004824 0.005385 4.39445 1.78829 11.42487 0.003110 -0.004824 0.005385 ----------------------------------------------------------------------------------- total drift: -0.174015 0.000000 -0.030333 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.6056123869 eV energy without entropy= -1366.5672463320 energy(sigma->0) = -1366.58642936 d Force = 0.1223697E-01[ 0.859E-02, 0.159E-01] d Energy = 0.1220415E-01 0.328E-04 d Force = 0.1821914E+03[ 0.182E+03, 0.182E+03] d Ewald = 0.1821914E+03-0.178E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012204 1 .order -0.012237 -0.015881 -0.008593 (g-gl).g = 0.652E-01 g.g = 0.623E-01 gl.gl = 0.558E-01 g(Force) = 0.623E-01 g(Stress)= 0.000E+00 ortho =-0.180E-02 gamma = 1.16874 trial = 0.26360 opt step = 0.57441 (harmonic = 0.57441) maximal distance =0.01588897 next E = -1366.610711 (d E = -0.01730) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1845688E-02 (-0.6393780E+00) number of electron 1120.0000053 magnetization augmentation part 69.9294999 magnetization free energy = -0.134449930908E+04 energy without entropy= -0.134445873435E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1940488E-01 (-0.1765584E-01) number of electron 1120.0000053 magnetization augmentation part 70.0104423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5146 0.5146 free energy = -0.134451871396E+04 energy without entropy= -0.134449502602E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1531509E-01 (-0.2203455E-01) number of electron 1120.0000053 magnetization augmentation part 69.7714699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4907 0.8421 0.1394 free energy = -0.134453402905E+04 energy without entropy= -0.134448204690E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2022315E-01 (-0.1338284E-01) number of electron 1120.0000053 magnetization augmentation part 69.9575021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6923 0.9727 0.9727 0.1315 free energy = -0.134451380590E+04 energy without entropy= -0.134447847253E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.6103233E-03 (-0.1641269E-02) number of electron 1120.0000053 magnetization augmentation part 69.9393984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7922 1.7047 1.0238 0.1310 0.3093 free energy = -0.134451441622E+04 energy without entropy= -0.134447509390E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.8546412E-03 (-0.1136526E-02) number of electron 1120.0000053 magnetization augmentation part 69.9348710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8454 2.0102 0.9004 0.9004 0.1311 0.2849 free energy = -0.134451356158E+04 energy without entropy= -0.134447376214E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.2819425E-04 (-0.7531086E-04) number of electron 1120.0000053 magnetization augmentation part 69.9348710 magnetization free energy = -0.134451353338E+04 energy without entropy= -0.134447492431E+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 -40.1375 2 -40.1024 3 -39.9197 4 -39.9197 5 -44.2816 6 -44.2816 7 -42.9215 8 -42.9215 9 -42.8108 10 -42.9375 11 -41.4037 12 -41.4037 13 -39.8948 14 -39.8948 15 -42.7951 16 -42.7951 17 -94.9286 18 -94.9286 19 -94.9164 20 -94.9164 21 -99.5291 22 -99.5291 23 -99.1618 24 -99.1618 25 -96.5535 26 -96.5535 27 -98.3895 28 -98.3895 29 -96.3194 30 -96.3194 31 -98.1653 32 -98.1653 33 -74.7352 34 -74.7352 35 -74.7356 36 -74.7356 37 -74.6990 38 -74.6990 39 -74.8361 40 -74.8361 41 -74.8478 42 -74.8478 43 -74.6719 44 -74.6719 45 -74.0873 46 -74.0873 47 -74.0826 48 -74.0826 49 -76.3443 50 -75.9668 51 -75.9668 52 -76.0096 53 -76.0096 54 -78.6929 55 -78.6929 56 -79.0063 57 -79.0063 58 -78.9571 59 -78.9571 60 -79.1640 61 -79.1640 62 -78.8067 63 -78.8067 64 -78.8217 65 -78.8217 66 -79.3472 67 -79.3472 68 -78.6157 69 -78.6157 70 -79.3498 71 -80.1965 72 -80.1965 73 -79.2265 74 -79.2265 75 -79.4367 76 -79.4367 77 -79.9816 78 -79.9816 79 -79.3646 80 -75.8320 81 -75.8320 82 -77.7964 83 -77.7964 84 -75.9954 85 -75.9954 86 -77.9526 87 -77.9526 88 -76.0001 89 -76.0001 90 -77.9433 91 -77.9433 92 -76.2093 93 -76.2093 94 -78.1489 95 -78.1489 96 -75.9513 97 -75.9513 98 -77.9719 99 -77.9719 100 -75.9713 101 -75.9713 102 -77.8782 103 -77.8782 104 -76.3302 105 -76.3302 106 -77.7648 107 -77.7648 108 -75.8050 109 -75.8050 110 -77.3634 111 -77.3634 112 -76.6609 113 -78.5597 114 -78.8485 115 -78.1967 116 -76.2435 117 -76.4999 118 -77.4500 119 -77.4500 120 -80.1494 121 -80.1494 122 -77.5909 123 -77.5909 124 -76.2920 125 -76.2920 126 -78.1987 127 -78.1987 128 -76.6500 129 -76.6500 130 -78.9262 131 -78.9262 132 -77.1770 133 -77.1770 134 -80.6390 135 -80.6390 136 -77.7786 137 -77.7786 138 -79.5273 139 -77.8478 140 -77.2182 141 -40.1730 142 -40.3026 143 -39.6708 144 -39.6708 145 -39.1689 146 -39.1689 147 -39.6617 148 -39.6617 149 -39.1750 150 -39.1750 151 -43.2372 152 -43.1013 153 -43.0972 154 -43.0972 155 -43.4441 156 -43.4441 157 -42.9883 158 -42.9883 159 -42.8468 160 -42.8468 161 -43.2656 162 -43.2656 163 -43.0802 164 -43.0802 165 -43.5830 166 -43.5830 167 -42.7876 168 -42.7876 169 -43.1810 170 -43.1745 171 -40.4885 172 -41.5758 173 -40.4694 174 -42.6220 175 -42.3589 176 -40.7238 177 -39.8317 178 -40.3320 179 -42.7929 180 -42.5598 181 -40.1757 182 -40.3936 183 -40.8426 184 -40.8426 185 -43.0979 186 -43.0979 187 -40.5063 188 -40.5063 189 -40.7322 190 -40.7322 191 -43.2749 192 -43.2749 193 -41.2690 194 -41.2690 195 -39.9854 196 -39.9854 197 -41.1926 198 -41.1926 199 -39.9140 200 -39.9140 201 -41.8628 202 -41.8628 203 -40.4849 204 -40.4849 205 -42.5032 206 -42.5032 207 -40.2763 208 -40.2763 209 -42.2548 210 -42.2548 211 -40.8044 212 -40.8044 213 -43.7411 214 -43.7411 215 -41.2403 216 -41.2403 217 -40.0506 218 -40.0506 219 -44.3397 220 -44.3397 221 -41.4308 222 -41.4308 223 -42.8695 224 -41.0411 225 -40.9714 226 -43.3615 227 -41.4623 228 -40.9500 229 -40.9680 230 -39.9647 231 -39.8354 232 -39.8354 233 -40.0036 234 -38.1128 235 -37.5354 236 -37.1855 237 -40.5529 238 -37.8749 239 -37.0335 240 -37.0335 241 -40.5878 242 -40.5878 243 -37.6182 244 -37.6182 245 -98.6297 246 -98.0929 247 -98.1149 248 -98.1149 249 -96.1471 250 -98.1726 251 -96.4806 252 -95.4570 253 -97.4691 254 -96.1909 255 -95.4802 256 -95.4802 257 -98.0204 258 -98.0204 259 -95.9616 260 -95.9616 E-fermi : -0.6771 XC(G=0): -5.2856 alpha+bet : -4.4302 Fermi energy: -0.6770869904 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6711 2.00000 2 -33.3017 2.00000 3 -33.3014 2.00000 4 -33.2651 2.00000 5 -32.7227 2.00000 6 -32.6927 2.00000 7 -32.5711 2.00000 8 -32.5709 2.00000 9 -30.8347 2.00000 10 -30.6114 2.00000 11 -30.3477 2.00000 12 -30.3476 2.00000 13 -30.2579 2.00000 14 -29.9223 2.00000 15 -29.7691 2.00000 16 -29.7690 2.00000 17 -27.9778 2.00000 18 -27.9706 2.00000 19 -27.5121 2.00000 20 -27.5070 2.00000 21 -26.7915 2.00000 22 -26.7856 2.00000 23 -26.5692 2.00000 24 -26.5636 2.00000 25 -25.2078 2.00000 26 -25.2064 2.00000 27 -24.9289 2.00000 28 -24.9225 2.00000 29 -24.7581 2.00000 30 -24.7548 2.00000 31 -24.6800 2.00000 32 -24.6777 2.00000 33 -24.6623 2.00000 34 -24.6579 2.00000 35 -24.5476 2.00000 36 -24.5444 2.00000 37 -24.2059 2.00000 38 -24.1349 2.00000 39 -24.1191 2.00000 40 -24.0747 2.00000 41 -24.0663 2.00000 42 -24.0409 2.00000 43 -24.0208 2.00000 44 -23.8219 2.00000 45 -23.7964 2.00000 46 -23.7622 2.00000 47 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-0.019573 0.013253 1.09018 9.75308 8.87664 -0.007999 0.030416 -0.027494 1.09018 6.30252 8.87664 -0.007999 -0.030416 -0.027494 9.28180 2.02412 13.84822 0.007179 0.016976 0.026449 9.28180 14.03148 13.84822 0.007179 -0.016976 0.026449 7.39892 2.08822 1.75750 -0.031144 -0.057384 -0.021490 7.39892 13.96738 1.75750 -0.031144 0.057384 -0.021490 6.24577 10.06165 11.94558 -0.006330 -0.022975 0.000157 6.24577 5.99395 11.94558 -0.006330 0.022975 0.000157 0.08350 3.16867 14.84607 0.006411 -0.001158 0.031657 0.08350 12.88693 14.84607 0.006411 0.001158 0.031657 7.13214 3.56568 1.19112 -0.083135 0.001224 0.011491 7.13214 12.48992 1.19112 -0.083135 -0.001224 0.011491 6.00654 11.26960 10.99667 0.004204 -0.010323 0.056804 6.00654 4.78600 10.99667 0.004204 0.010323 0.056804 5.91463 0.00000 3.83015 -0.013037 0.000000 0.050272 1.25320 0.00000 11.88060 -0.004447 0.000000 0.019652 4.68866 8.02780 13.67402 0.019351 0.000000 -0.034361 4.56253 0.00000 4.66159 0.002085 0.000000 0.010031 2.68671 0.00000 11.10263 0.005558 0.000000 0.036198 3.33578 8.02780 14.51610 -0.064604 0.000000 0.022931 8.07443 8.02780 1.76941 -0.031279 0.000000 -0.013173 4.59641 8.02780 4.10118 -0.004162 0.000000 -0.008734 5.63426 13.02079 4.31159 0.001442 0.007095 -0.023538 5.63426 3.03481 4.31159 0.001442 -0.007095 -0.023538 0.13766 0.00000 4.21701 -0.023110 0.000000 -0.042259 7.09698 0.00000 11.85653 -0.000563 0.000000 -0.002058 8.45352 8.02780 14.16482 -0.003010 0.000000 -0.006985 3.43275 0.00000 14.10796 0.006844 0.000000 0.005130 3.59986 0.00000 1.47479 0.013845 0.000000 -0.017170 2.42812 8.02780 11.71732 -0.000493 0.000000 0.002014 4.43147 4.96754 14.14838 -0.000912 0.021839 0.002263 4.43147 11.08806 14.14838 -0.000912 -0.021839 0.002263 2.79148 5.16614 2.01261 -0.009939 -0.011615 0.013934 2.79148 10.88946 2.01261 -0.009939 0.011615 0.013934 1.62228 12.89888 11.99050 -0.001972 -0.019532 0.002361 1.62228 3.15672 11.99050 -0.001972 0.019532 0.002361 1.28742 8.02780 3.50728 0.012730 0.000000 -0.000855 7.57234 8.02780 4.98003 0.004403 0.000000 0.013962 2.82999 14.17016 3.89338 0.009015 -0.015082 -0.003922 2.82999 1.88544 3.89338 0.009015 0.015082 -0.003922 0.22191 0.00000 13.52651 0.030176 0.000000 -0.026043 6.71130 0.00000 1.97666 -0.040185 0.000000 -0.018404 5.69572 8.02780 11.86611 -0.008970 0.000000 0.000984 6.47324 0.00000 14.90036 -0.011014 0.000000 0.029446 0.62683 0.00000 1.10603 -0.015815 0.000000 -0.030047 9.04253 8.02780 10.46855 0.013869 0.000000 -0.009286 1.56925 6.21944 14.06169 -0.020340 -0.003526 -0.009811 1.56925 9.83616 14.06169 -0.020340 0.003526 -0.009811 5.68245 5.97641 1.43622 0.031819 0.001914 -0.003542 5.68245 10.07919 1.43622 0.031819 -0.001914 -0.003542 4.39457 14.26555 11.42684 0.001855 0.009384 0.001313 4.39457 1.79005 11.42684 0.001855 -0.009384 0.001313 ----------------------------------------------------------------------------------- total drift: -0.054368 0.000000 -0.178507 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.6104432594 eV energy without entropy= -1366.5718341833 energy(sigma->0) = -1366.59113872 d Force = 0.4827093E-02[-0.478E-03, 0.101E-01] d Energy = 0.4830873E-02-0.378E-05 d Force = 0.2148439E+03[ 0.215E+03, 0.215E+03] d Ewald = 0.2148440E+03-0.327E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6772436E-02 (-0.3890869E+00) number of electron 1120.0000062 magnetization augmentation part 69.9427906 magnetization free energy = -0.134452033401E+04 energy without entropy= -0.134448223399E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1019305E-01 (-0.1134078E-01) number of electron 1120.0000062 magnetization augmentation part 69.9273047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8585 0.8585 free energy = -0.134453052706E+04 energy without entropy= -0.134448976884E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.2932449E-02 (-0.4005357E-02) number of electron 1120.0000062 magnetization augmentation part 69.9912787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5830 0.9142 0.2519 free energy = -0.134453345951E+04 energy without entropy= -0.134450533502E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2599569E-02 (-0.4879805E-03) number of electron 1120.0000062 magnetization augmentation part 69.9000666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5082 0.9537 0.4176 0.1532 free energy = -0.134453085994E+04 energy without entropy= -0.134448646221E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1110293E-02 (-0.1174531E-02) number of electron 1120.0000062 magnetization augmentation part 69.9543818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7895 1.7362 0.9781 0.3105 0.1332 free energy = -0.134452974965E+04 energy without entropy= -0.134449382701E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1323027E-03 (-0.1167022E-03) number of electron 1120.0000062 magnetization augmentation part 69.9332442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8650 2.1873 1.0047 0.6519 0.3488 0.1321 free energy = -0.134452961735E+04 energy without entropy= -0.134448989087E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.8085104E-04 (-0.1191822E-03) number of electron 1120.0000062 magnetization augmentation part 69.9411340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9113 2.2604 1.0568 1.0568 0.6101 0.3516 0.1321 free energy = -0.134452953650E+04 energy without entropy= -0.134449126070E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1277958E-04 (-0.1150006E-04) number of electron 1120.0000062 magnetization augmentation part 69.9411340 magnetization free energy = -0.134452954928E+04 energy without entropy= -0.134449081937E+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 -40.1400 2 -40.1137 3 -39.9141 4 -39.9141 5 -44.2894 6 -44.2894 7 -42.9199 8 -42.9199 9 -42.8050 10 -42.9410 11 -41.4054 12 -41.4054 13 -39.8962 14 -39.8962 15 -42.7989 16 -42.7989 17 -94.9284 18 -94.9284 19 -94.9149 20 -94.9149 21 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-0.044604 9.54034 1.84116 18.93992 0.049891 0.040184 0.016991 9.54034 14.21444 18.93992 0.049891 -0.040184 0.016991 1.51108 8.02780 6.09855 -0.009419 0.000000 -0.007270 0.81660 8.02780 7.50395 0.049193 0.000000 -0.014480 6.91742 10.50951 2.84096 -0.008654 -0.020616 -0.014693 6.91742 5.54609 2.84096 -0.008654 0.020616 -0.014693 7.72448 9.90130 4.10079 0.019753 -0.026449 -0.003448 7.72448 6.15430 4.10079 0.019753 0.026449 -0.003448 2.54631 13.71444 6.35950 -0.020448 0.008197 0.021545 2.54631 2.34116 6.35950 -0.020448 -0.008197 0.021545 1.21377 14.34819 6.92526 0.009089 -0.032892 -0.021038 1.21377 1.70741 6.92526 0.009089 0.032892 -0.021038 7.71706 10.21648 6.91670 -0.006484 0.027745 0.025918 7.71706 5.83912 6.91670 -0.006484 -0.027745 0.025918 6.21845 9.68390 6.87446 0.045628 0.013976 -0.003856 6.21845 6.37170 6.87446 0.045628 -0.013976 -0.003856 0.72339 10.04881 3.97866 0.040970 -0.015552 0.013721 0.72339 6.00679 3.97866 0.040970 0.015552 0.013721 1.31804 11.17011 4.90712 0.013279 -0.011344 0.021852 1.31804 4.88549 4.90712 0.013279 0.011344 0.021852 2.54839 8.02780 1.84794 0.016110 0.000000 -0.047301 3.87018 8.02780 0.95595 0.027381 0.000000 -0.002570 0.29815 0.00000 15.91091 0.011721 0.000000 0.019497 5.48190 8.02780 9.83401 -0.003371 0.000000 -0.016772 9.15818 0.00000 17.29286 0.018357 0.000000 0.028869 6.38644 8.02780 8.57221 0.023987 0.000000 -0.014667 6.28010 0.00000 6.29470 0.012583 0.000000 0.025593 1.10628 0.00000 9.65567 -0.044822 0.000000 -0.044273 5.00552 8.02780 16.17606 0.000598 0.000000 0.060577 9.12345 8.02780 19.71761 -0.005152 0.000000 0.030080 5.74000 0.00000 7.75473 0.009438 0.000000 -0.007047 1.59936 0.00000 8.16176 0.002314 0.000000 0.007801 4.46142 8.02780 17.65069 0.054953 0.000000 -0.013866 0.35110 8.02780 18.39222 -0.003051 0.000000 0.020109 5.64642 2.47396 12.85640 0.015416 0.013536 0.032624 5.64642 13.58164 12.85640 0.015416 -0.013536 0.032624 1.53108 2.63708 2.68420 -0.040642 -0.006970 -0.020620 1.53108 13.41852 2.68420 -0.040642 0.006970 -0.020620 0.30136 10.41528 12.77289 -0.002792 0.013593 0.005125 0.30136 5.64032 12.77289 -0.002792 -0.013593 0.005125 6.44408 1.90885 14.10760 -0.011149 0.024137 0.011632 6.44408 14.14675 14.10760 -0.011149 -0.024137 0.011632 0.57483 2.12947 1.55648 -0.028281 0.023531 -0.005822 0.57483 13.92613 1.55648 -0.028281 -0.023531 -0.005822 8.97478 9.95656 11.56736 -0.010807 0.024603 0.021295 8.97478 6.09904 11.56736 -0.010807 -0.024603 0.021295 1.32718 5.84498 16.27775 -0.019760 0.013733 -0.011193 1.32718 10.21062 16.27775 -0.019760 -0.013733 -0.011193 4.71180 13.89710 9.47958 -0.007100 -0.016149 0.006508 4.71180 2.15850 9.47958 -0.007100 0.016149 0.006508 9.58178 6.34634 16.89964 0.018365 -0.010797 0.008370 9.58178 9.70926 16.89964 0.018365 0.010797 0.008370 6.07866 14.29848 8.87604 0.009027 -0.005805 -0.010846 6.07866 1.75712 8.87604 0.009027 0.005805 -0.010846 6.50737 2.13393 16.73832 -0.022559 -0.004686 0.021179 6.50737 13.92167 16.73832 -0.022559 0.004686 0.021179 9.21814 10.22056 9.08831 -0.003156 -0.001742 0.011088 9.21814 5.83504 9.08831 -0.003156 0.001742 0.011088 4.98542 1.66361 16.72694 0.057827 0.023328 0.018741 4.98542 14.39199 16.72694 0.057827 -0.023328 0.018741 1.09107 9.75328 8.87500 0.011088 0.015534 -0.008481 1.09107 6.30232 8.87500 0.011088 -0.015534 -0.008481 9.28224 2.02497 13.84801 0.005580 0.036107 0.029916 9.28224 14.03063 13.84801 0.005580 -0.036107 0.029916 7.39705 2.08904 1.75499 -0.025507 0.019036 -0.008892 7.39705 13.96656 1.75499 -0.025507 -0.019036 -0.008892 6.24472 10.06144 11.94623 -0.004057 0.011256 -0.002854 6.24472 5.99416 11.94623 -0.004057 -0.011256 -0.002854 0.08417 3.16957 14.84746 -0.007480 -0.007579 -0.000435 0.08417 12.88603 14.84746 -0.007480 0.007579 -0.000435 7.12239 3.57061 1.19593 -0.064139 -0.020259 0.042889 7.12239 12.48499 1.19593 -0.064139 0.020259 0.042889 6.00505 11.27034 10.99924 -0.014846 0.005866 0.002826 6.00505 4.78526 10.99924 -0.014846 -0.005866 0.002826 5.91557 0.00000 3.83047 -0.003762 0.000000 -0.001187 1.25349 0.00000 11.88121 -0.009346 0.000000 0.024358 4.68980 8.02780 13.67576 0.009404 0.000000 -0.010547 4.56337 0.00000 4.66110 -0.004849 0.000000 0.001476 2.68762 0.00000 11.10454 -0.009217 0.000000 0.030684 3.33546 8.02780 14.51651 -0.021619 0.000000 0.028057 8.07392 8.02780 1.76450 -0.034659 0.000000 -0.014748 4.59355 8.02780 4.10065 -0.004704 0.000000 -0.008910 5.63453 13.02160 4.31153 -0.000739 0.007298 -0.026994 5.63453 3.03400 4.31153 -0.000739 -0.007298 -0.026994 0.13854 0.00000 4.21689 -0.020468 0.000000 -0.044060 7.09660 0.00000 11.85731 0.002658 0.000000 -0.007496 8.45219 8.02780 14.16642 0.000551 0.000000 -0.003006 3.43156 0.00000 14.10707 0.008626 0.000000 0.000614 3.59687 0.00000 1.46910 0.013693 0.000000 -0.016359 2.42829 8.02780 11.71488 -0.004285 0.000000 0.011126 4.43241 4.96849 14.15053 -0.006818 0.022460 0.004462 4.43241 11.08711 14.15053 -0.006818 -0.022460 0.004462 2.79038 5.16594 2.01195 -0.008537 -0.011954 0.014248 2.79038 10.88966 2.01195 -0.008537 0.011954 0.014248 1.62200 12.89850 11.99173 -0.001324 -0.022526 0.006366 1.62200 3.15710 11.99173 -0.001324 0.022526 0.006366 1.28676 8.02780 3.50048 0.011706 0.000000 0.000664 7.56981 8.02780 4.97744 0.008362 0.000000 0.015980 2.83028 14.17000 3.88853 0.013498 -0.013566 0.001638 2.83028 1.88560 3.88853 0.013498 0.013566 0.001638 0.22168 0.00000 13.52774 0.029989 0.000000 -0.027305 6.70577 0.00000 1.97333 -0.032237 0.000000 -0.020449 5.69417 8.02780 11.86589 -0.005851 0.000000 0.000951 6.47166 0.00000 14.90045 -0.009837 0.000000 0.029351 0.62243 0.00000 1.10287 -0.015203 0.000000 -0.026266 9.04116 8.02780 10.46501 0.012462 0.000000 -0.005895 1.56917 6.22006 14.06166 -0.016062 -0.002767 -0.008838 1.56917 9.83554 14.06166 -0.016062 0.002767 -0.008838 5.68195 5.97455 1.43335 0.026390 0.001843 -0.008660 5.68195 10.08105 1.43335 0.026390 -0.001843 -0.008660 4.39469 14.26437 11.42834 0.001134 0.011080 -0.003325 4.39469 1.79123 11.42834 0.001134 -0.011080 -0.003325 ----------------------------------------------------------------------------------- total drift: -0.107740 0.000000 -0.143922 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.6204802347 eV energy without entropy= -1366.5817503282 energy(sigma->0) = -1366.60111528 d Force = 0.9842317E-02[ 0.518E-02, 0.145E-01] d Energy = 0.1003698E-01-0.195E-03 d Force = 0.1712141E+03[ 0.171E+03, 0.171E+03] d Ewald = 0.1712141E+03-0.252E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010037 1 .order -0.009842 -0.014504 -0.005181 (g-gl).g = 0.447E-01 g.g = 0.456E-01 gl.gl = 0.623E-01 g(Force) = 0.456E-01 g(Stress)= 0.000E+00 ortho =-0.154E-02 gamma = 0.71710 trial = 0.32576 opt step = 0.50681 (harmonic = 0.50681) maximal distance =0.01158772 next E = -1366.621725 (d E = -0.01128) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2067769E-02 (-0.1202232E+00) number of electron 1120.0000065 magnetization augmentation part 69.9420795 magnetization free energy = -0.134453160426E+04 energy without entropy= -0.134449364864E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3243128E-02 (-0.3503239E-02) number of electron 1120.0000065 magnetization augmentation part 69.9251502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8060 0.8060 free energy = -0.134453484739E+04 energy without entropy= -0.134449406545E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.2820169E-02 (-0.1214983E-02) number of electron 1120.0000065 magnetization augmentation part 69.9977295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5405 0.9106 0.1703 free energy = -0.134453766756E+04 energy without entropy= -0.134451144475E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.2913787E-02 (-0.1155556E-03) number of electron 1120.0000065 magnetization augmentation part 69.9273563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4886 0.9565 0.3616 0.1478 free energy = -0.134453475377E+04 energy without entropy= -0.134449441516E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.2763335E-03 (-0.5215120E-03) number of electron 1120.0000065 magnetization augmentation part 69.9447231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7633 1.6476 0.9944 0.2706 0.1406 free energy = -0.134453447744E+04 energy without entropy= -0.134449703627E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1341198E-04 (-0.3900230E-04) number of electron 1120.0000065 magnetization augmentation part 69.9447231 magnetization free energy = -0.134453446403E+04 energy without entropy= -0.134449529402E+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 -40.1400 2 -40.1184 3 -39.9106 4 -39.9106 5 -44.2935 6 -44.2935 7 -42.9187 8 -42.9187 9 -42.8018 10 -42.9425 11 -41.4056 12 -41.4056 13 -39.8957 14 -39.8957 15 -42.8009 16 -42.8009 17 -94.9293 18 -94.9293 19 -94.9122 20 -94.9122 21 -99.5355 22 -99.5355 23 -99.1657 24 -99.1657 25 -96.5530 26 -96.5530 27 -98.3877 28 -98.3877 29 -96.3183 30 -96.3183 31 -98.1615 32 -98.1615 33 -74.7272 34 -74.7272 35 -74.7328 36 -74.7328 37 -74.6975 38 -74.6975 39 -74.8458 40 -74.8458 41 -74.8446 42 -74.8446 43 -74.6503 44 -74.6503 45 -74.0955 46 -74.0955 47 -74.0902 48 -74.0902 49 -76.3451 50 -75.9567 51 -75.9567 52 -76.0056 53 -76.0056 54 -78.6992 55 -78.6992 56 -78.9949 57 -78.9949 58 -78.9778 59 -78.9778 60 -79.1638 61 -79.1638 62 -78.8112 63 -78.8112 64 -78.8155 65 -78.8155 66 -79.3660 67 -79.3660 68 -78.6275 69 -78.6275 70 -79.3630 71 -80.2057 72 -80.2057 73 -79.2197 74 -79.2197 75 -79.4461 76 -79.4461 77 -79.9722 78 -79.9722 79 -79.3645 80 -75.8196 81 -75.8196 82 -77.7865 83 -77.7865 84 -76.0029 85 -76.0029 86 -77.9598 87 -77.9598 88 -76.0098 89 -76.0098 90 -77.9591 91 -77.9591 92 -76.1895 93 -76.1895 94 -78.1266 95 -78.1266 96 -75.9743 97 -75.9743 98 -77.9720 99 -77.9720 100 -75.9764 101 -75.9764 102 -77.8728 103 -77.8728 104 -76.3392 105 -76.3392 106 -77.7510 107 -77.7510 108 -75.7865 109 -75.7865 110 -77.3683 111 -77.3683 112 -76.6698 113 -78.5562 114 -78.8448 115 -78.1881 116 -76.2373 117 -76.4987 118 -77.4444 119 -77.4444 120 -80.1628 121 -80.1628 122 -77.6035 123 -77.6035 124 -76.2788 125 -76.2788 126 -78.1945 127 -78.1945 128 -76.6512 129 -76.6512 130 -78.9295 131 -78.9295 132 -77.1717 133 -77.1717 134 -80.6377 135 -80.6377 136 -77.7844 137 -77.7844 138 -79.5373 139 -77.8536 140 -77.2107 141 -40.1576 142 -40.3363 143 -39.6445 144 -39.6445 145 -39.1568 146 -39.1568 147 -39.6298 148 -39.6298 149 -39.1852 150 -39.1852 151 -43.2649 152 -43.1155 153 -43.1421 154 -43.1421 155 -43.4463 156 -43.4463 157 -42.9515 158 -42.9515 159 -42.8263 160 -42.8263 161 -43.2588 162 -43.2588 163 -43.0967 164 -43.0967 165 -43.5540 166 -43.5540 167 -42.7545 168 -42.7545 169 -43.1530 170 -43.2089 171 -40.5015 172 -41.5586 173 -40.5062 174 -42.6277 175 -42.3555 176 -40.7011 177 -39.8299 178 -40.3021 179 -42.7897 180 -42.5607 181 -40.1638 182 -40.4253 183 -40.8274 184 -40.8274 185 -43.1336 186 -43.1336 187 -40.5528 188 -40.5528 189 -40.7272 190 -40.7272 191 -43.2940 192 -43.2940 193 -41.2922 194 -41.2922 195 -39.9734 196 -39.9734 197 -41.1865 198 -41.1865 199 -39.8686 200 -39.8686 201 -41.8403 202 -41.8403 203 -40.4693 204 -40.4693 205 -42.5286 206 -42.5286 207 -40.2797 208 -40.2797 209 -42.2688 210 -42.2688 211 -40.7928 212 -40.7928 213 -43.7093 214 -43.7093 215 -41.2306 216 -41.2306 217 -40.0309 218 -40.0309 219 -44.3154 220 -44.3154 221 -41.4588 222 -41.4588 223 -42.9011 224 -41.0481 225 -40.9571 226 -43.3742 227 -41.4600 228 -40.9221 229 -40.9758 230 -39.9736 231 -39.8443 232 -39.8443 233 -40.0163 234 -38.1060 235 -37.5277 236 -37.1832 237 -40.5500 238 -37.8747 239 -37.0280 240 -37.0280 241 -40.5937 242 -40.5937 243 -37.6157 244 -37.6157 245 -98.6453 246 -98.1020 247 -98.1152 248 -98.1152 249 -96.1456 250 -98.1730 251 -96.4878 252 -95.4571 253 -97.4654 254 -96.1867 255 -95.4662 256 -95.4662 257 -98.0230 258 -98.0230 259 -95.9593 260 -95.9593 E-fermi : -0.6793 XC(G=0): -5.2825 alpha+bet : -4.4302 Fermi energy: -0.6792971511 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6787 2.00000 2 -33.3075 2.00000 3 -33.3073 2.00000 4 -33.2622 2.00000 5 -32.7351 2.00000 6 -32.7017 2.00000 7 -32.5799 2.00000 8 -32.5798 2.00000 9 -30.8277 2.00000 10 -30.6110 2.00000 11 -30.3451 2.00000 12 -30.3451 2.00000 13 -30.2505 2.00000 14 -29.9203 2.00000 15 -29.7637 2.00000 16 -29.7636 2.00000 17 -27.9911 2.00000 18 -27.9840 2.00000 19 -27.5181 2.00000 20 -27.5130 2.00000 21 -26.7782 2.00000 22 -26.7724 2.00000 23 -26.5701 2.00000 24 -26.5645 2.00000 25 -25.1884 2.00000 26 -25.1870 2.00000 27 -24.9390 2.00000 28 -24.9327 2.00000 29 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3.30586 10.53008 19.27889 -0.013489 0.001091 -0.039046 4.79438 6.15435 19.13772 -0.000025 -0.032846 -0.018071 4.79438 9.90125 19.13772 -0.000025 0.032846 -0.018071 8.08712 2.54196 19.10825 0.031198 -0.005129 -0.062614 8.08712 13.51364 19.10825 0.031198 0.005129 -0.062614 9.54034 1.84233 18.94111 0.055003 0.035407 0.024744 9.54034 14.21327 18.94111 0.055003 -0.035407 0.024744 1.50916 8.02780 6.09888 -0.010215 0.000000 -0.019840 0.81678 8.02780 7.50490 0.043817 0.000000 -0.011236 6.91781 10.50903 2.83983 -0.037281 -0.028586 -0.034372 6.91781 5.54657 2.83983 -0.037281 0.028586 -0.034372 7.72473 9.90051 4.09937 0.016119 -0.024512 -0.007228 7.72473 6.15509 4.09937 0.016119 0.024512 -0.007228 2.54736 13.71380 6.35834 -0.046291 0.013558 0.063755 2.54736 2.34180 6.35834 -0.046291 -0.013558 0.063755 1.21349 14.34772 6.92311 0.024319 -0.042093 -0.013366 1.21349 1.70788 6.92311 0.024319 0.042093 -0.013366 7.71882 10.21730 6.91805 -0.020514 0.031532 0.035005 7.71882 5.83830 6.91805 -0.020514 -0.031532 0.035005 6.22079 9.68406 6.87377 0.038657 0.008904 -0.005408 6.22079 6.37154 6.87377 0.038657 -0.008904 -0.005408 0.72364 10.04787 3.97861 0.045615 0.021143 0.019017 0.72364 6.00773 3.97861 0.045615 -0.021143 0.019017 1.31820 11.17090 4.90811 0.000182 -0.021128 0.000383 1.31820 4.88470 4.90811 0.000182 0.021128 0.000383 2.54855 8.02780 1.84501 0.022019 0.000000 -0.084336 3.86986 8.02780 0.95451 0.078609 0.000000 -0.008095 0.29654 0.00000 15.91153 0.006800 0.000000 0.013176 5.48183 8.02780 9.83412 -0.004477 0.000000 -0.034915 9.15825 0.00000 17.29439 -0.018617 0.000000 0.042428 6.38613 8.02780 8.57205 0.035340 0.000000 -0.017366 6.28058 0.00000 6.29427 0.014899 0.000000 0.032677 1.10686 0.00000 9.65630 -0.050410 0.000000 -0.063124 5.00547 8.02780 16.17736 -0.000131 0.000000 0.054940 9.12108 8.02780 19.71998 -0.006860 0.000000 -0.013563 5.74020 0.00000 7.75413 0.008705 0.000000 -0.003279 1.60039 0.00000 8.16223 0.014172 0.000000 -0.000512 4.46018 8.02780 17.65137 0.063338 0.000000 -0.016206 0.35107 8.02780 18.39636 0.045809 0.000000 -0.002603 5.64585 2.47437 12.85659 0.021368 0.017019 0.038282 5.64585 13.58123 12.85659 0.021368 -0.017019 0.038282 1.52984 2.63682 2.68268 -0.017259 -0.020347 -0.005781 1.52984 13.41878 2.68268 -0.017259 0.020347 -0.005781 0.30006 10.41485 12.77227 0.026483 -0.004934 0.030863 0.30006 5.64075 12.77227 0.026483 0.004934 0.030863 6.44375 1.90941 14.10770 -0.011412 0.027054 0.011679 6.44375 14.14619 14.10770 -0.011412 -0.027054 0.011679 0.57354 2.13066 1.55414 -0.025259 0.014368 -0.006121 0.57354 13.92494 1.55414 -0.025259 -0.014368 -0.006121 8.97315 9.95619 11.56756 -0.010528 0.008018 0.013582 8.97315 6.09941 11.56756 -0.010528 -0.008018 0.013582 1.32739 5.84719 16.27778 -0.019958 0.012950 -0.010642 1.32739 10.20841 16.27778 -0.019958 -0.012950 -0.010642 4.71184 13.89627 9.47979 -0.003371 -0.014273 0.002526 4.71184 2.15933 9.47979 -0.003371 0.014273 0.002526 9.58134 6.34754 16.90059 0.052235 -0.026817 0.017172 9.58134 9.70806 16.90059 0.052235 0.026817 0.017172 6.07903 14.29877 8.87640 -0.003207 -0.012451 -0.013067 6.07903 1.75683 8.87640 -0.003207 0.012451 -0.013067 6.50943 2.13245 16.73944 -0.045684 -0.003022 0.034514 6.50943 13.92315 16.73944 -0.045684 0.003022 0.034514 9.21900 10.22084 9.08838 -0.024389 -0.006495 0.033392 9.21900 5.83476 9.08838 -0.024389 0.006495 0.033392 4.98678 1.66335 16.72661 0.064088 0.025534 0.022285 4.98678 14.39225 16.72661 0.064088 -0.025534 0.022285 1.09156 9.75340 8.87409 0.021680 0.007449 0.002597 1.09156 6.30220 8.87409 0.021680 -0.007449 0.002597 9.28248 2.02544 13.84789 0.004783 0.046411 0.032371 9.28248 14.03016 13.84789 0.004783 -0.046411 0.032371 7.39601 2.08950 1.75360 -0.022384 0.060468 -0.001438 7.39601 13.96610 1.75360 -0.022384 -0.060468 -0.001438 6.24413 10.06133 11.94659 -0.002665 0.029813 -0.003982 6.24413 5.99427 11.94659 -0.002665 -0.029813 -0.003982 0.08454 3.17007 14.84823 -0.015140 -0.011176 -0.017965 0.08454 12.88553 14.84823 -0.015140 0.011176 -0.017965 7.11698 3.57335 1.19860 -0.052227 -0.033026 0.060874 7.11698 12.48225 1.19860 -0.052227 0.033026 0.060874 6.00423 11.27076 11.00066 -0.024985 0.014846 -0.026608 6.00423 4.78484 11.00066 -0.024985 -0.014846 -0.026608 5.91610 0.00000 3.83065 0.001352 0.000000 -0.029166 1.25365 0.00000 11.88154 -0.012045 0.000000 0.027658 4.69043 8.02780 13.67672 0.003984 0.000000 0.002647 4.56384 0.00000 4.66082 -0.008895 0.000000 -0.002680 2.68812 0.00000 11.10561 -0.017300 0.000000 0.028091 3.33529 8.02780 14.51673 0.002016 0.000000 0.031531 8.07364 8.02780 1.76178 -0.035174 0.000000 -0.013129 4.59196 8.02780 4.10035 -0.004275 0.000000 -0.009029 5.63468 13.02204 4.31151 -0.002353 0.008504 -0.028561 5.63468 3.03356 4.31151 -0.002353 -0.008504 -0.028561 0.13902 0.00000 4.21681 -0.019688 0.000000 -0.042396 7.09639 0.00000 11.85775 0.003498 0.000000 -0.007796 8.45145 8.02780 14.16731 0.005409 0.000000 -0.000387 3.43090 0.00000 14.10657 0.008305 0.000000 -0.001357 3.59521 0.00000 1.46594 0.010418 0.000000 -0.016758 2.42839 8.02780 11.71353 -0.006317 0.000000 0.013562 4.43293 4.96902 14.15172 -0.011100 0.021640 0.001196 4.43293 11.08658 14.15172 -0.011100 -0.021640 0.001196 2.78976 5.16582 2.01158 -0.008257 -0.013236 0.014320 2.78976 10.88978 2.01158 -0.008257 0.013236 0.014320 1.62184 12.89828 11.99240 -0.000018 -0.024804 0.009942 1.62184 3.15732 11.99240 -0.000018 0.024804 0.009942 1.28639 8.02780 3.49671 0.010984 0.000000 0.002121 7.56840 8.02780 4.97600 0.010042 0.000000 0.017227 2.83044 14.16991 3.88583 0.016387 -0.012473 0.005500 2.83044 1.88569 3.88583 0.016387 0.012473 0.005500 0.22155 0.00000 13.52843 0.030002 0.000000 -0.026776 6.70270 0.00000 1.97148 -0.027263 0.000000 -0.020862 5.69331 8.02780 11.86576 -0.004745 0.000000 0.001315 6.47078 0.00000 14.90051 -0.009599 0.000000 0.029981 0.61999 0.00000 1.10111 -0.014570 0.000000 -0.023835 9.04039 8.02780 10.46305 0.011276 0.000000 -0.004797 1.56912 6.22040 14.06163 -0.013786 -0.002122 -0.008119 1.56912 9.83520 14.06163 -0.013786 0.002122 -0.008119 5.68167 5.97352 1.43176 0.023594 0.001850 -0.011201 5.68167 10.08208 1.43176 0.023594 -0.001850 -0.011201 4.39476 14.26372 11.42918 0.000893 0.011623 -0.004916 4.39476 1.79188 11.42918 0.000893 -0.011623 -0.004916 ----------------------------------------------------------------------------------- total drift: -0.162703 0.000000 -0.266998 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.6220514551 eV energy without entropy= -1366.5828814456 energy(sigma->0) = -1366.60246645 d Force = 0.1471428E-02[ 0.635E-04, 0.288E-02] d Energy = 0.1571220E-02-0.998E-04 d Force = 0.9514351E+02[ 0.951E+02, 0.951E+02] d Ewald = 0.9514352E+02-0.429E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7192134E-02 (-0.3970222E+00) number of electron 1120.0000065 magnetization augmentation part 69.9257990 magnetization free energy = -0.134454166957E+04 energy without entropy= -0.134450082333E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1790632E-01 (-0.1152649E-01) number of electron 1120.0000065 magnetization augmentation part 70.0357641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3682 0.3682 free energy = -0.134455957590E+04 energy without entropy= -0.134454278865E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1749017E-03 (-0.3932746E-02) number of electron 1120.0000065 magnetization augmentation part 69.8215908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4999 0.8544 0.1454 free energy = -0.134455975080E+04 energy without entropy= -0.134450875602E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.8457065E-02 (-0.3177377E-02) number of electron 1120.0000065 magnetization augmentation part 69.9690417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6367 0.8875 0.8875 0.1351 free energy = -0.134455129374E+04 energy without entropy= -0.134451857379E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3454651E-03 (-0.1036346E-02) number of electron 1120.0000065 magnetization augmentation part 69.9489512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8334 1.8477 0.9965 0.1352 0.3540 free energy = -0.134455094827E+04 energy without entropy= -0.134451426615E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1113490E-03 (-0.7165432E-03) number of electron 1120.0000065 magnetization augmentation part 69.9214070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8845 2.1190 0.9322 0.9322 0.1355 0.3034 free energy = -0.134455083692E+04 energy without entropy= -0.134450937998E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2828965E-03 (-0.1664203E-03) number of electron 1120.0000065 magnetization augmentation part 69.9421092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9060 2.2383 0.9263 0.9263 0.9116 0.1355 0.2979 free energy = -0.134455055403E+04 energy without entropy= -0.134451255892E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1068636E-04 (-0.2914910E-04) number of electron 1120.0000065 magnetization augmentation part 69.9421092 magnetization free energy = -0.134455056471E+04 energy without entropy= -0.134451184216E+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 -40.1490 2 -40.1160 3 -39.9131 4 -39.9131 5 -44.2910 6 -44.2910 7 -42.9166 8 -42.9166 9 -42.8063 10 -42.9421 11 -41.4141 12 -41.4141 13 -39.8952 14 -39.8952 15 -42.8074 16 -42.8074 17 -94.9290 18 -94.9290 19 -94.9192 20 -94.9192 21 -99.5412 22 -99.5412 23 -99.1666 24 -99.1666 25 -96.5529 26 -96.5529 27 -98.3924 28 -98.3924 29 -96.3151 30 -96.3151 31 -98.1637 32 -98.1637 33 -74.7337 34 -74.7337 35 -74.7396 36 -74.7396 37 -74.6862 38 -74.6862 39 -74.8480 40 -74.8480 41 -74.8507 42 -74.8507 43 -74.6627 44 -74.6627 45 -74.0931 46 -74.0931 47 -74.0865 48 -74.0865 49 -76.3446 50 -75.9558 51 -75.9558 52 -75.9972 53 -75.9972 54 -78.7069 55 -78.7069 56 -79.0020 57 -79.0020 58 -78.9802 59 -78.9802 60 -79.1753 61 -79.1753 62 -78.8126 63 -78.8126 64 -78.8159 65 -78.8159 66 -79.3640 67 -79.3640 68 -78.6222 69 -78.6222 70 -79.3689 71 -80.2024 72 -80.2024 73 -79.2215 74 -79.2215 75 -79.4547 76 -79.4547 77 -79.9601 78 -79.9601 79 -79.3652 80 -75.8246 81 -75.8246 82 -77.7872 83 -77.7872 84 -75.9967 85 -75.9967 86 -77.9650 87 -77.9650 88 -76.0040 89 -76.0040 90 -77.9603 91 -77.9603 92 -76.2005 93 -76.2005 94 -78.1262 95 -78.1262 96 -75.9649 97 -75.9649 98 -77.9648 99 -77.9648 100 -75.9762 101 -75.9762 102 -77.8778 103 -77.8778 104 -76.3404 105 -76.3404 106 -77.7614 107 -77.7614 108 -75.7806 109 -75.7806 110 -77.3795 111 -77.3795 112 -76.6687 113 -78.5557 114 -78.8450 115 -78.1924 116 -76.2399 117 -76.4967 118 -77.4469 119 -77.4469 120 -80.1691 121 -80.1691 122 -77.6143 123 -77.6143 124 -76.2783 125 -76.2783 126 -78.1959 127 -78.1959 128 -76.6531 129 -76.6531 130 -78.9293 131 -78.9293 132 -77.1748 133 -77.1748 134 -80.6390 135 -80.6390 136 -77.7945 137 -77.7945 138 -79.5360 139 -77.8486 140 -77.2096 141 -40.1579 142 -40.3244 143 -39.6389 144 -39.6389 145 -39.1616 146 -39.1616 147 -39.6385 148 -39.6385 149 -39.1600 150 -39.1600 151 -43.2708 152 -43.1328 153 -43.1464 154 -43.1464 155 -43.4346 156 -43.4346 157 -42.9646 158 -42.9646 159 -42.8303 160 -42.8303 161 -43.2697 162 -43.2697 163 -43.1123 164 -43.1123 165 -43.5356 166 -43.5356 167 -42.7184 168 -42.7184 169 -43.1668 170 -43.1926 171 -40.5039 172 -41.5643 173 -40.5036 174 -42.6200 175 -42.3622 176 -40.7128 177 -39.8401 178 -40.2960 179 -42.7867 180 -42.5561 181 -40.1899 182 -40.4188 183 -40.8329 184 -40.8329 185 -43.1539 186 -43.1539 187 -40.5726 188 -40.5726 189 -40.7331 190 -40.7331 191 -43.3022 192 -43.3022 193 -41.3126 194 -41.3126 195 -39.9638 196 -39.9638 197 -41.1842 198 -41.1842 199 -39.8745 200 -39.8745 201 -41.8395 202 -41.8395 203 -40.4778 204 -40.4778 205 -42.5284 206 -42.5284 207 -40.2968 208 -40.2968 209 -42.2717 210 -42.2717 211 -40.8020 212 -40.8020 213 -43.7112 214 -43.7112 215 -41.2450 216 -41.2450 217 -40.0342 218 -40.0342 219 -44.3112 220 -44.3112 221 -41.4630 222 -41.4630 223 -42.8993 224 -41.0413 225 -40.9448 226 -43.3759 227 -41.4581 228 -40.9094 229 -40.9779 230 -39.9748 231 -39.8448 232 -39.8448 233 -40.0235 234 -38.1080 235 -37.5307 236 -37.1770 237 -40.5455 238 -37.8788 239 -37.0285 240 -37.0285 241 -40.5936 242 -40.5936 243 -37.6197 244 -37.6197 245 -98.6459 246 -98.1065 247 -98.1113 248 -98.1113 249 -96.1444 250 -98.1686 251 -96.4910 252 -95.4549 253 -97.4608 254 -96.1873 255 -95.4678 256 -95.4678 257 -98.0269 258 -98.0269 259 -95.9603 260 -95.9603 E-fermi : -0.6785 XC(G=0): -5.2790 alpha+bet : -4.4302 Fermi energy: -0.6785026577 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6807 2.00000 2 -33.3073 2.00000 3 -33.3071 2.00000 4 -33.2576 2.00000 5 -32.7421 2.00000 6 -32.7029 2.00000 7 -32.5805 2.00000 8 -32.5803 2.00000 9 -30.8297 2.00000 10 -30.6150 2.00000 11 -30.3491 2.00000 12 -30.3490 2.00000 13 -30.2536 2.00000 14 -29.9143 2.00000 15 -29.7643 2.00000 16 -29.7642 2.00000 17 -27.9920 2.00000 18 -27.9849 2.00000 19 -27.5199 2.00000 20 -27.5148 2.00000 21 -26.7769 2.00000 22 -26.7711 2.00000 23 -26.5758 2.00000 24 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-0.012058 0.005433 -0.031229 3.30273 10.53600 19.27649 -0.012058 -0.005433 -0.031229 4.79182 6.15248 19.14191 -0.007952 -0.035416 -0.015454 4.79182 9.90312 19.14191 -0.007952 0.035416 -0.015454 8.08637 2.54578 19.10703 -0.012473 0.006730 -0.011557 8.08637 13.50982 19.10703 -0.012473 -0.006730 -0.011557 9.54130 1.84494 18.94356 -0.003599 0.064412 -0.005690 9.54130 14.21066 18.94356 -0.003599 -0.064412 -0.005690 1.50571 8.02780 6.09910 -0.005548 0.000000 -0.012249 0.81784 8.02780 7.50634 -0.003386 0.000000 0.014383 6.91781 10.50769 2.83730 -0.046554 -0.030544 -0.039603 6.91781 5.54791 2.83730 -0.046554 0.030544 -0.039603 7.72542 9.89872 4.09680 0.012840 -0.000453 -0.028200 7.72542 6.15688 4.09680 0.012840 0.000453 -0.028200 2.54835 13.71294 6.35747 -0.025717 0.006254 0.029562 2.54835 2.34266 6.35747 -0.025717 -0.006254 0.029562 1.21342 14.34620 6.91920 0.026803 -0.038771 -0.012100 1.21342 1.70940 6.91920 0.026803 0.038771 -0.012100 7.72146 10.21924 6.92096 0.002055 0.032234 0.028044 7.72146 5.83636 6.92096 0.002055 -0.032234 0.028044 6.22548 9.68449 6.87251 0.022193 -0.005166 -0.013879 6.22548 6.37111 6.87251 0.022193 0.005166 -0.013879 0.72485 10.04664 3.97887 0.045168 0.061797 0.016843 0.72485 6.00896 3.97887 0.045168 -0.061797 0.016843 1.31849 11.17190 4.90981 -0.042798 -0.034529 -0.075428 1.31849 4.88370 4.90981 -0.042798 0.034529 -0.075428 2.54920 8.02780 1.83851 -0.006337 0.000000 -0.042253 3.87068 8.02780 0.95190 0.020044 0.000000 -0.024074 0.29392 0.00000 15.91283 0.001946 0.000000 0.006311 5.48163 8.02780 9.83370 -0.004233 0.000000 -0.021278 9.15805 0.00000 17.29774 -0.014019 0.000000 0.035083 6.38621 8.02780 8.57149 0.005236 0.000000 -0.005553 6.28167 0.00000 6.29410 0.008735 0.000000 0.007599 1.10698 0.00000 9.65628 -0.039718 0.000000 -0.042104 5.00537 8.02780 16.18056 -0.009701 0.000000 0.027400 9.11690 8.02780 19.72380 -0.008845 0.000000 -0.023505 5.74071 0.00000 7.75304 0.020224 0.000000 -0.005173 1.60240 0.00000 8.16303 -0.005132 0.000000 0.011128 4.45919 8.02780 17.65224 -0.020503 0.000000 0.041318 0.35182 8.02780 18.40339 0.030472 0.000000 -0.003779 5.64525 2.47538 12.85758 0.009238 0.013495 0.026968 5.64525 13.58022 12.85758 0.009238 -0.013495 0.026968 1.52744 2.63602 2.67997 0.021893 -0.041338 0.021176 1.52744 13.41958 2.67997 0.021893 0.041338 0.021176 0.29831 10.41401 12.77177 0.047454 -0.021712 0.048811 0.29831 5.64159 12.77177 0.047454 0.021712 0.048811 6.44299 1.91084 14.10808 -0.010262 0.016450 0.021414 6.44299 14.14476 14.10808 -0.010262 -0.016450 0.021414 0.57090 2.13293 1.55004 -0.019936 0.003617 -0.003856 0.57090 13.92267 1.55004 -0.019936 -0.003617 -0.003856 8.97018 9.95570 11.56814 -0.014574 -0.027059 -0.006808 8.97018 6.09990 11.56814 -0.014574 0.027059 -0.006808 1.32741 5.85120 16.27765 -0.037669 0.014395 0.018495 1.32741 10.20440 16.27765 -0.037669 -0.014395 0.018495 4.71185 13.89461 9.48019 0.008362 -0.007703 -0.010306 4.71185 2.16099 9.48019 0.008362 0.007703 -0.010306 9.58152 6.34911 16.90251 0.038356 -0.015269 0.015363 9.58152 9.70649 16.90251 0.038356 0.015269 0.015363 6.07960 14.29906 8.87680 -0.008324 -0.013097 -0.011068 6.07960 1.75654 8.87680 -0.008324 0.013097 -0.011068 6.51217 2.12986 16.74196 -0.020130 -0.001947 0.020000 6.51217 13.92574 16.74196 -0.020130 0.001947 0.020000 9.22004 10.22121 9.08907 -0.018097 -0.010911 0.032889 9.22004 5.83439 9.08907 -0.018097 0.010911 0.032889 4.99024 1.66337 16.72644 0.027756 -0.004254 -0.005592 4.99024 14.39223 16.72644 0.027756 0.004254 -0.005592 1.09278 9.75372 8.87258 0.034570 -0.001477 0.014326 1.09278 6.30188 8.87258 0.034570 0.001477 0.014326 9.28297 2.02705 13.84826 0.005118 0.024451 0.032328 9.28297 14.02855 13.84826 0.005118 -0.024451 0.032328 7.39385 2.09134 1.75120 -0.025048 0.067559 -0.001988 7.39385 13.96426 1.75120 -0.025048 -0.067559 -0.001988 6.24309 10.06165 11.94713 -0.005232 0.005828 -0.001131 6.24309 5.99395 11.94713 -0.005232 -0.005828 -0.001131 0.08491 3.17073 14.84924 -0.010734 -0.008165 -0.007149 0.08491 12.88487 14.84924 -0.010734 0.008165 -0.007149 7.10680 3.57745 1.20423 -0.048398 -0.036081 0.062979 7.10680 12.47815 1.20423 -0.048398 0.036081 0.062979 6.00237 11.27173 11.00264 -0.015800 0.010792 -0.008396 6.00237 4.78387 11.00264 -0.015800 -0.010792 -0.008396 5.91702 0.00000 3.83044 -0.005912 0.000000 -0.031390 1.25372 0.00000 11.88260 -0.007703 0.000000 0.018038 4.69158 8.02780 13.67842 -0.012327 0.000000 0.043789 4.56449 0.00000 4.66031 -0.016670 0.000000 -0.007420 2.68868 0.00000 11.10792 -0.016126 0.000000 0.024865 3.33502 8.02780 14.51767 0.044100 0.000000 0.037159 8.07255 8.02780 1.75689 -0.043261 0.000000 -0.008375 4.58917 8.02780 4.09969 -0.005090 0.000000 -0.009575 5.63490 13.02296 4.31096 -0.002897 0.008200 -0.029476 5.63490 3.03264 4.31096 -0.002897 -0.008200 -0.029476 0.13951 0.00000 4.21595 -0.017609 0.000000 -0.046286 7.09609 0.00000 11.85836 0.003450 0.000000 -0.008340 8.45028 8.02780 14.16882 0.011082 0.000000 -0.008441 3.42992 0.00000 14.10570 0.008146 0.000000 0.001109 3.59254 0.00000 1.46024 0.003623 0.000000 -0.015617 2.42844 8.02780 11.71145 -0.005793 0.000000 0.013275 4.43362 4.97030 14.15379 -0.015491 0.019435 -0.004176 4.43362 11.08530 14.15379 -0.015491 -0.019435 -0.004176 2.78857 5.16540 2.01121 -0.004263 -0.013983 0.017810 2.78857 10.89020 2.01121 -0.004263 0.013983 0.017810 1.62157 12.89749 11.99374 0.001459 -0.024581 0.009912 1.62157 3.15811 11.99374 0.001459 0.024581 0.009912 1.28595 8.02780 3.49028 0.007230 0.000000 0.009394 7.56616 8.02780 4.97384 0.012716 0.000000 0.018523 2.83100 14.16955 3.88132 0.018756 -0.009216 0.010331 2.83100 1.88605 3.88132 0.018756 0.009216 0.010331 0.22184 0.00000 13.52914 0.025917 0.000000 -0.027742 6.69697 0.00000 1.96795 -0.020529 0.000000 -0.017523 5.69175 8.02780 11.86558 -0.002703 0.000000 0.005717 6.46910 0.00000 14.90113 -0.006293 0.000000 0.026337 0.61556 0.00000 1.09769 -0.014536 0.000000 -0.019039 9.03928 8.02780 10.45960 0.009468 0.000000 0.000058 1.56880 6.22096 14.06146 -0.012187 -0.003739 -0.009268 1.56880 9.83464 14.06146 -0.012187 0.003739 -0.009268 5.68160 5.97180 1.42885 0.019126 0.001937 -0.012077 5.68160 10.08380 1.42885 0.019126 -0.001937 -0.012077 4.39489 14.26280 11.43052 0.000251 0.011231 -0.011496 4.39489 1.79280 11.43052 0.000251 -0.011231 -0.011496 ----------------------------------------------------------------------------------- total drift: -0.112619 0.000000 -0.352939 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.6335548325 eV energy without entropy= -1366.5948322805 energy(sigma->0) = -1366.61419356 d Force = 0.1157636E-01[ 0.834E-02, 0.148E-01] d Energy = 0.1150338E-01 0.730E-04 d Force = 0.1800631E+03[ 0.180E+03, 0.180E+03] d Ewald = 0.1800631E+03 0.186E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011503 1 .order -0.011576 -0.014817 -0.008336 (g-gl).g = 0.390E-01 g.g = 0.406E-01 gl.gl = 0.456E-01 g(Force) = 0.406E-01 g(Stress)= 0.000E+00 ortho = 0.351E-03 gamma = 0.85517 trial = 0.36197 opt step = 0.82754 (harmonic = 0.82754) maximal distance =0.01607680 next E = -1366.638989 (d E = -0.01694) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3452825E-02 (-0.6576761E+00) number of electron 1120.0000060 magnetization augmentation part 69.9220094 magnetization free energy = -0.134454710120E+04 energy without entropy= -0.134450559491E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2970904E-01 (-0.1917248E-01) number of electron 1120.0000060 magnetization augmentation part 70.0549381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3913 0.3913 free energy = -0.134457681024E+04 energy without entropy= -0.134456567098E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1785731E-02 (-0.1263415E-01) number of electron 1120.0000060 magnetization augmentation part 69.8029671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4967 0.8366 0.1568 free energy = -0.134457502451E+04 energy without entropy= -0.134452370183E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1150576E-01 (-0.1007399E-01) number of electron 1120.0000060 magnetization augmentation part 69.9812463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 0.8847 0.8847 0.1426 free energy = -0.134456351875E+04 energy without entropy= -0.134453335213E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1213604E-02 (-0.1406870E-02) number of electron 1120.0000060 magnetization augmentation part 69.9557675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8445 1.8322 1.0020 0.4011 0.1429 free energy = -0.134456230515E+04 energy without entropy= -0.134452692141E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.2647702E-03 (-0.8499220E-03) number of electron 1120.0000060 magnetization augmentation part 69.9106837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8930 2.1693 0.9156 0.9156 0.1434 0.3210 free energy = -0.134456256992E+04 energy without entropy= -0.134451952256E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.6661914E-03 (-0.4763523E-03) number of electron 1120.0000060 magnetization augmentation part 69.9446633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 2.3129 0.9105 0.9105 0.8430 0.1434 0.3027 free energy = -0.134456190373E+04 energy without entropy= -0.134452434850E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4887326E-04 (-0.1006475E-03) number of electron 1120.0000060 magnetization augmentation part 69.9398900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9641 2.3890 1.1675 1.1675 0.7903 0.7903 0.1434 0.3006 free energy = -0.134456185485E+04 energy without entropy= -0.134452347387E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4597954E-05 (-0.4632239E-05) number of electron 1120.0000060 magnetization augmentation part 69.9398900 magnetization free energy = -0.134456185945E+04 energy without entropy= -0.134452376894E+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 -40.1617 2 -40.1117 3 -39.9177 4 -39.9177 5 -44.2867 6 -44.2867 7 -42.9150 8 -42.9150 9 -42.8144 10 -42.9418 11 -41.4266 12 -41.4266 13 -39.8949 14 -39.8949 15 -42.8167 16 -42.8167 17 -94.9294 18 -94.9294 19 -94.9269 20 -94.9269 21 -99.5481 22 -99.5481 23 -99.1673 24 -99.1673 25 -96.5543 26 -96.5543 27 -98.4003 28 -98.4003 29 -96.3123 30 -96.3123 31 -98.1678 32 -98.1678 33 -74.7415 34 -74.7415 35 -74.7496 36 -74.7496 37 -74.6724 38 -74.6724 39 -74.8536 40 -74.8536 41 -74.8540 42 -74.8540 43 -74.6783 44 -74.6783 45 -74.0910 46 -74.0910 47 -74.0786 48 -74.0786 49 -76.3441 50 -75.9569 51 -75.9569 52 -75.9873 53 -75.9873 54 -78.7162 55 -78.7162 56 -79.0107 57 -79.0107 58 -78.9831 59 -78.9831 60 -79.1907 61 -79.1907 62 -78.8139 63 -78.8139 64 -78.8164 65 -78.8164 66 -79.3604 67 -79.3604 68 -78.6150 69 -78.6150 70 -79.3763 71 -80.1980 72 -80.1980 73 -79.2248 74 -79.2248 75 -79.4652 76 -79.4652 77 -79.9444 78 -79.9444 79 -79.3649 80 -75.8311 81 -75.8311 82 -77.7893 83 -77.7893 84 -75.9910 85 -75.9910 86 -77.9732 87 -77.9732 88 -75.9997 89 -75.9997 90 -77.9628 91 -77.9628 92 -76.2125 93 -76.2125 94 -78.1284 95 -78.1284 96 -75.9525 97 -75.9525 98 -77.9574 99 -77.9574 100 -75.9784 101 -75.9784 102 -77.8853 103 -77.8853 104 -76.3457 105 -76.3457 106 -77.7756 107 -77.7756 108 -75.7752 109 -75.7752 110 -77.3957 111 -77.3957 112 -76.6667 113 -78.5560 114 -78.8460 115 -78.2000 116 -76.2454 117 -76.4958 118 -77.4513 119 -77.4513 120 -80.1757 121 -80.1757 122 -77.6304 123 -77.6304 124 -76.2796 125 -76.2796 126 -78.1996 127 -78.1996 128 -76.6556 129 -76.6556 130 -78.9303 131 -78.9303 132 -77.1797 133 -77.1797 134 -80.6393 135 -80.6393 136 -77.8081 137 -77.8081 138 -79.5336 139 -77.8436 140 -77.2100 141 -40.1581 142 -40.3091 143 -39.6338 144 -39.6338 145 -39.1691 146 -39.1691 147 -39.6501 148 -39.6501 149 -39.1269 150 -39.1269 151 -43.2777 152 -43.1550 153 -43.1517 154 -43.1517 155 -43.4186 156 -43.4186 157 -42.9827 158 -42.9827 159 -42.8365 160 -42.8365 161 -43.2839 162 -43.2839 163 -43.1317 164 -43.1317 165 -43.5107 166 -43.5107 167 -42.6715 168 -42.6715 169 -43.1838 170 -43.1717 171 -40.5054 172 -41.5726 173 -40.4989 174 -42.6108 175 -42.3719 176 -40.7297 177 -39.8548 178 -40.2900 179 -42.7836 180 -42.5525 181 -40.2273 182 -40.4111 183 -40.8413 184 -40.8413 185 -43.1791 186 -43.1791 187 -40.6000 188 -40.6000 189 -40.7417 190 -40.7417 191 -43.3115 192 -43.3115 193 -41.3411 194 -41.3411 195 -39.9536 196 -39.9536 197 -41.1825 198 -41.1825 199 -39.8845 200 -39.8845 201 -41.8403 202 -41.8403 203 -40.4889 204 -40.4889 205 -42.5289 206 -42.5289 207 -40.3184 208 -40.3184 209 -42.2765 210 -42.2765 211 -40.8145 212 -40.8145 213 -43.7121 214 -43.7121 215 -41.2650 216 -41.2650 217 -40.0398 218 -40.0398 219 -44.3031 220 -44.3031 221 -41.4695 222 -41.4695 223 -42.8959 224 -41.0331 225 -40.9305 226 -43.3769 227 -41.4567 228 -40.8950 229 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5.83387 6.92470 0.030366 -0.033164 0.018562 6.23151 9.68504 6.87089 0.000152 -0.024253 -0.026281 6.23151 6.37056 6.87089 0.000152 0.024253 -0.026281 0.72642 10.04505 3.97920 0.044819 0.114474 0.013077 0.72642 6.01055 3.97920 0.044819 -0.114474 0.013077 1.31886 11.17317 4.91200 -0.096199 -0.051644 -0.171816 1.31886 4.88243 4.91200 -0.096199 0.051644 -0.171816 2.55003 8.02780 1.83016 -0.043232 0.000000 0.012522 3.87173 8.02780 0.94854 -0.054943 0.000000 -0.045977 0.29055 0.00000 15.91450 -0.003854 0.000000 -0.003255 5.48137 8.02780 9.83316 -0.003547 0.000000 -0.004694 9.15779 0.00000 17.30206 -0.007255 0.000000 0.025005 6.38631 8.02780 8.57076 -0.032972 0.000000 0.008709 6.28306 0.00000 6.29388 0.001009 0.000000 -0.026104 1.10714 0.00000 9.65625 -0.025408 0.000000 -0.015115 5.00525 8.02780 16.18467 -0.021465 0.000000 -0.008111 9.11152 8.02780 19.72870 -0.010829 0.000000 -0.038917 5.74136 0.00000 7.75163 0.035189 0.000000 -0.008011 1.60498 0.00000 8.16405 -0.028572 0.000000 0.025075 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14.85054 -0.004705 0.004427 0.006061 7.09371 3.58273 1.21147 -0.038580 -0.044584 0.070319 7.09371 12.47287 1.21147 -0.038580 0.044584 0.070319 5.99999 11.27297 11.00518 -0.003686 0.005648 0.014944 5.99999 4.78263 11.00518 -0.003686 -0.005648 0.014944 5.91820 0.00000 3.83017 -0.014885 0.000000 -0.034988 1.25381 0.00000 11.88396 -0.001553 0.000000 0.005574 4.69305 8.02780 13.68060 -0.032287 0.000000 0.094167 4.56532 0.00000 4.65965 -0.026966 0.000000 -0.014071 2.68940 0.00000 11.11089 -0.015675 0.000000 0.019375 3.33468 8.02780 14.51887 0.098474 0.000000 0.043995 8.07114 8.02780 1.75060 -0.046603 0.000000 -0.006152 4.58558 8.02780 4.09884 -0.007107 0.000000 -0.008439 5.63518 13.02413 4.31025 -0.004037 0.008764 -0.031007 5.63518 3.03147 4.31025 -0.004037 -0.008764 -0.031007 0.14013 0.00000 4.21484 -0.013530 0.000000 -0.046159 7.09570 0.00000 11.85914 0.003634 0.000000 -0.007240 8.44878 8.02780 14.17076 0.012337 0.000000 -0.009656 3.42866 0.00000 14.10458 0.009014 0.000000 0.002601 3.58912 0.00000 1.45291 0.006371 0.000000 -0.014349 2.42852 8.02780 11.70878 -0.009177 0.000000 0.014051 4.43452 4.97195 14.15645 -0.018330 0.017393 -0.005168 4.43452 11.08365 14.15645 -0.018330 -0.017393 -0.005168 2.78704 5.16485 2.01072 -0.003758 -0.012241 0.019813 2.78704 10.89075 2.01072 -0.003758 0.012241 0.019813 1.62122 12.89646 11.99546 0.008598 -0.023612 0.005810 1.62122 3.15914 11.99546 0.008598 0.023612 0.005810 1.28539 8.02780 3.48202 0.002303 0.000000 0.016208 7.56328 8.02780 4.97106 0.015614 0.000000 0.018701 2.83172 14.16908 3.87551 0.022634 -0.005804 0.013776 2.83172 1.88652 3.87551 0.022634 0.005804 0.013776 0.22223 0.00000 13.53006 0.020937 0.000000 -0.029440 6.68960 0.00000 1.96341 -0.013152 0.000000 -0.014864 5.68975 8.02780 11.86534 -0.000997 0.000000 0.011323 6.46695 0.00000 14.90192 -0.002508 0.000000 0.020642 0.60986 0.00000 1.09329 -0.013233 0.000000 -0.013626 9.03786 8.02780 10.45517 0.007305 0.000000 0.004325 1.56839 6.22166 14.06123 -0.010080 -0.004709 -0.010750 1.56839 9.83394 14.06123 -0.010080 0.004709 -0.010750 5.68152 5.96958 1.42510 0.014009 0.000775 -0.015838 5.68152 10.08602 1.42510 0.014009 -0.000775 -0.015838 4.39505 14.26162 11.43225 0.000367 0.009791 -0.019288 4.39505 1.79398 11.43225 0.000367 -0.009791 -0.019288 ----------------------------------------------------------------------------------- total drift: -0.149503 0.000000 -0.254970 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.6388640536 eV energy without entropy= -1366.6007735466 energy(sigma->0) = -1366.61981880 d Force = 0.5199299E-02[-0.323E-03, 0.107E-01] d Energy = 0.5309221E-02-0.110E-03 d Force = 0.2315808E+03[ 0.232E+03, 0.232E+03] d Ewald = 0.2315808E+03-0.123E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7399039E-02 (-0.2005166E+00) number of electron 1120.0000056 magnetization augmentation part 69.9426964 magnetization free energy = -0.134456925389E+04 energy without entropy= -0.134453138136E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5077017E-02 (-0.5667116E-02) number of electron 1120.0000056 magnetization augmentation part 69.9533759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7489 0.7489 free energy = -0.134457433091E+04 energy without entropy= -0.134453805925E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.1512255E-02 (-0.9095842E-03) number of electron 1120.0000056 magnetization augmentation part 69.8911783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5077 0.8371 0.1784 free energy = -0.134457584316E+04 energy without entropy= -0.134453057637E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1631648E-02 (-0.2870701E-03) number of electron 1120.0000056 magnetization augmentation part 69.9661041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5437 0.7525 0.7525 0.1261 free energy = -0.134457421152E+04 energy without entropy= -0.134454081577E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1057260E-03 (-0.3461014E-03) number of electron 1120.0000056 magnetization augmentation part 69.9351275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7562 1.6193 1.0268 0.2567 0.1221 free energy = -0.134457410579E+04 energy without entropy= -0.134453489568E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2835986E-03 (-0.3181948E-03) number of electron 1120.0000056 magnetization augmentation part 69.9436452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8746 2.1180 1.0028 0.8789 0.2513 0.1221 free energy = -0.134457382219E+04 energy without entropy= -0.134453613206E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.2008262E-04 (-0.1278311E-04) number of electron 1120.0000056 magnetization augmentation part 69.9436452 magnetization free energy = -0.134457384227E+04 energy without entropy= -0.134453580407E+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 -40.1589 2 -40.1051 3 -39.9124 4 -39.9124 5 -44.2894 6 -44.2894 7 -42.9157 8 -42.9157 9 -42.8187 10 -42.9442 11 -41.4236 12 -41.4236 13 -39.8960 14 -39.8960 15 -42.8167 16 -42.8167 17 -94.9295 18 -94.9295 19 -94.9249 20 -94.9249 21 -99.5514 22 -99.5514 23 -99.1670 24 -99.1670 25 -96.5509 26 -96.5509 27 -98.3992 28 -98.3992 29 -96.3073 30 -96.3073 31 -98.1688 32 -98.1688 33 -74.7379 34 -74.7379 35 -74.7471 36 -74.7471 37 -74.6770 38 -74.6770 39 -74.8466 40 -74.8466 41 -74.8447 42 -74.8447 43 -74.6747 44 -74.6747 45 -74.0936 46 -74.0936 47 -74.0882 48 -74.0882 49 -76.3391 50 -75.9535 51 -75.9535 52 -75.9830 53 -75.9830 54 -78.7139 55 -78.7139 56 -79.0162 57 -79.0162 58 -78.9846 59 -78.9846 60 -79.1925 61 -79.1925 62 -78.8129 63 -78.8129 64 -78.8193 65 -78.8193 66 -79.3625 67 -79.3625 68 -78.6129 69 -78.6129 70 -79.3808 71 -80.1984 72 -80.1984 73 -79.2277 74 -79.2277 75 -79.4669 76 -79.4669 77 -79.9461 78 -79.9461 79 -79.3673 80 -75.8252 81 -75.8252 82 -77.7958 83 -77.7958 84 -75.9894 85 -75.9894 86 -77.9687 87 -77.9687 88 -75.9984 89 -75.9984 90 -77.9638 91 -77.9638 92 -76.2090 93 -76.2090 94 -78.1331 95 -78.1331 96 -75.9448 97 -75.9448 98 -77.9630 99 -77.9630 100 -75.9734 101 -75.9734 102 -77.8841 103 -77.8841 104 -76.3384 105 -76.3384 106 -77.7722 107 -77.7722 108 -75.7734 109 -75.7734 110 -77.3887 111 -77.3887 112 -76.6615 113 -78.5544 114 -78.8462 115 -78.2043 116 -76.2429 117 -76.4940 118 -77.4479 119 -77.4479 120 -80.1793 121 -80.1793 122 -77.6285 123 -77.6285 124 -76.2783 125 -76.2783 126 -78.2016 127 -78.2016 128 -76.6520 129 -76.6520 130 -78.9304 131 -78.9304 132 -77.1772 133 -77.1772 134 -80.6445 135 -80.6445 136 -77.8064 137 -77.8064 138 -79.5346 139 -77.8374 140 -77.2091 141 -40.1547 142 -40.3023 143 -39.6285 144 -39.6285 145 -39.1718 146 -39.1718 147 -39.6370 148 -39.6370 149 -39.1261 150 -39.1261 151 -43.2858 152 -43.1511 153 -43.1448 154 -43.1448 155 -43.4203 156 -43.4203 157 -42.9902 158 -42.9902 159 -42.8456 160 -42.8456 161 -43.2868 162 -43.2868 163 -43.1338 164 -43.1338 165 -43.5176 166 -43.5176 167 -42.6772 168 -42.6772 169 -43.1883 170 -43.1758 171 -40.4971 172 -41.5729 173 -40.4882 174 -42.6121 175 -42.3704 176 -40.7386 177 -39.8546 178 -40.2967 179 -42.7857 180 -42.5556 181 -40.2140 182 -40.4005 183 -40.8384 184 -40.8384 185 -43.1747 186 -43.1747 187 -40.5901 188 -40.5901 189 -40.7397 190 -40.7397 191 -43.3155 192 -43.3155 193 -41.3343 194 -41.3343 195 -39.9567 196 -39.9567 197 -41.1848 198 -41.1848 199 -39.8886 200 -39.8886 201 -41.8436 202 -41.8436 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7.72686 9.89540 4.09130 0.009794 0.026425 -0.050228 7.72686 6.16020 4.09130 0.009794 -0.026425 -0.050228 2.55031 13.71121 6.35563 0.008792 -0.006785 -0.026936 2.55031 2.34439 6.35563 0.008792 0.006785 -0.026936 1.21352 14.34291 6.91136 0.010834 -0.019898 -0.017066 1.21352 1.71269 6.91136 0.010834 0.019898 -0.017066 7.72692 10.22332 6.92686 0.039521 0.033909 0.016306 7.72692 5.83228 6.92686 0.039521 -0.033909 0.016306 6.23477 9.68516 6.86983 0.001002 -0.020744 -0.023506 6.23477 6.37044 6.86983 0.001002 0.020744 -0.023506 0.72758 10.04501 3.97947 0.041172 0.095822 0.009888 0.72758 6.01059 3.97947 0.041172 -0.095822 0.009888 1.31837 11.17349 4.91196 -0.092986 -0.049601 -0.165806 1.31837 4.88211 4.91196 -0.092986 0.049601 -0.165806 2.55018 8.02780 1.82574 -0.052298 0.000000 0.021181 3.87191 8.02780 0.94640 -0.048498 0.000000 -0.052874 0.28870 0.00000 15.91538 -0.001980 0.000000 0.011816 5.48120 8.02780 9.83283 -0.001592 0.000000 0.000415 9.15760 0.00000 17.30458 0.013996 0.000000 0.013510 6.38612 8.02780 8.57043 -0.022018 0.000000 0.007691 6.28382 0.00000 6.29357 0.005147 0.000000 -0.019799 1.10704 0.00000 9.65613 -0.016203 0.000000 0.001008 5.00504 8.02780 16.18684 -0.018663 0.000000 -0.016132 9.10853 8.02780 19.73107 -0.007882 0.000000 -0.004697 5.74197 0.00000 7.75082 0.030022 0.000000 -0.000318 1.60618 0.00000 8.16478 -0.023193 0.000000 0.020569 4.45628 8.02780 17.65480 -0.088892 0.000000 0.095771 0.35338 8.02780 18.41728 -0.022423 0.000000 0.001618 5.64402 2.47745 12.85963 -0.007966 0.009723 0.008857 5.64402 13.57815 12.85963 -0.007966 -0.009723 0.008857 1.52320 2.63394 2.67500 0.060557 -0.062222 0.043418 1.52320 13.42166 2.67500 0.060557 0.062222 0.043418 0.29536 10.41205 12.77128 0.059229 -0.035401 0.056000 0.29536 5.64355 12.77128 0.059229 0.035401 0.056000 6.44142 1.91370 14.10907 -0.007838 0.002441 0.034958 6.44142 14.14190 14.10907 -0.007838 -0.002441 0.034958 0.56557 2.13738 1.54191 -0.011496 -0.008050 0.000910 0.56557 13.91822 1.54191 -0.011496 0.008050 0.000910 8.96414 9.95419 11.56905 -0.013437 -0.054207 -0.023275 8.96414 6.10141 11.56905 -0.013437 0.054207 -0.023275 1.32702 5.85928 16.27778 -0.051133 0.013752 0.041047 1.32702 10.19632 16.27778 -0.051133 -0.013752 0.041047 4.71204 13.89132 9.48077 0.024938 0.006198 -0.024798 4.71204 2.16428 9.48077 0.024938 -0.006198 -0.024798 9.58201 6.35221 16.90640 0.004850 0.009936 0.007298 9.58201 9.70339 16.90640 0.004850 -0.009936 0.007298 6.08062 14.29953 8.87751 -0.013569 -0.010992 -0.005880 6.08062 1.75607 8.87751 -0.013569 0.010992 -0.005880 6.51769 2.12473 16.74697 0.031761 0.000619 -0.007746 6.51769 13.93087 16.74697 0.031761 -0.000619 -0.007746 9.22203 10.22182 9.09068 0.002798 -0.017204 0.021141 9.22203 5.83378 9.09068 0.002798 0.017204 0.021141 4.99694 1.66309 16.72577 -0.012953 -0.037221 -0.035128 4.99694 14.39251 16.72577 -0.012953 0.037221 -0.035128 1.09557 9.75428 8.86979 0.033136 -0.000407 0.018395 1.09557 6.30132 8.86979 0.033136 0.000407 0.018395 9.28399 2.03023 13.84921 0.005155 -0.003210 0.030384 9.28399 14.02537 13.84921 0.005155 0.003210 0.030384 7.38936 2.09554 1.74641 -0.034233 0.044017 -0.011934 7.38936 13.96006 1.74641 -0.034233 -0.044017 -0.011934 6.24095 10.06211 11.94823 -0.009260 -0.031775 0.001744 6.24095 5.99349 11.94823 -0.009260 0.031775 0.001744 0.08561 3.17201 14.85128 -0.000484 0.000019 0.014859 0.08561 12.88359 14.85128 -0.000484 -0.000019 0.014859 7.08635 3.58526 1.21589 -0.042617 -0.038539 0.057090 7.08635 12.47034 1.21589 -0.042617 0.038539 0.057090 5.99868 11.27369 11.00666 -0.002028 0.004720 0.017249 5.99868 4.78191 11.00666 -0.002028 -0.004720 0.017249 5.91873 0.00000 3.82978 -0.022830 0.000000 -0.021514 1.25384 0.00000 11.88473 -0.001086 0.000000 0.005299 4.69362 8.02780 13.68245 -0.030453 0.000000 0.082808 4.56557 0.00000 4.65920 -0.015699 0.000000 -0.013239 2.68968 0.00000 11.11263 -0.011824 0.000000 0.016743 3.33520 8.02780 14.51984 0.076625 0.000000 0.039601 8.07004 8.02780 1.74715 -0.042919 0.000000 -0.004890 4.58358 8.02780 4.09832 -0.009624 0.000000 -0.009249 5.63530 13.02483 4.30965 -0.004715 0.007160 -0.027491 5.63530 3.03077 4.30965 -0.004715 -0.007160 -0.027491 0.14037 0.00000 4.21391 -0.015516 0.000000 -0.045561 7.09552 0.00000 11.85952 0.003496 0.000000 -0.005385 8.44805 8.02780 14.17175 0.012977 0.000000 -0.007917 3.42804 0.00000 14.10399 0.010475 0.000000 0.001539 3.58731 0.00000 1.44885 0.002131 0.000000 -0.014570 2.42849 8.02780 11.70743 -0.011030 0.000000 0.017892 4.43487 4.97296 14.15785 -0.020324 0.013677 -0.004209 4.43487 11.08264 14.15785 -0.020324 -0.013677 -0.004209 2.78618 5.16446 2.01060 -0.002836 -0.011587 0.023091 2.78618 10.89114 2.01060 -0.002836 0.011587 0.023091 1.62110 12.89574 11.99643 0.008690 -0.024578 0.005976 1.62110 3.15986 11.99643 0.008690 0.024578 0.005976 1.28510 8.02780 3.47767 0.001516 0.000000 0.016076 7.56184 8.02780 4.96969 0.015852 0.000000 0.017682 2.83227 14.16878 3.87247 0.019697 -0.005877 0.011007 2.83227 1.88682 3.87247 0.019697 0.005877 0.011007 0.22259 0.00000 13.53034 0.017007 0.000000 -0.027426 6.68552 0.00000 1.96085 -0.011788 0.000000 -0.012428 5.68866 8.02780 11.86529 -0.000529 0.000000 0.012521 6.46577 0.00000 14.90250 -0.001752 0.000000 0.017971 0.60669 0.00000 1.09081 -0.012760 0.000000 -0.010959 9.03714 8.02780 10.45280 0.007115 0.000000 0.006066 1.56810 6.22201 14.06102 -0.011919 -0.005287 -0.014311 1.56810 9.83359 14.06102 -0.011919 0.005287 -0.014311 5.68158 5.96838 1.42296 0.013228 -0.001564 -0.015507 5.68158 10.08722 1.42296 0.013228 0.001564 -0.015507 4.39514 14.26106 11.43304 0.000610 0.008977 -0.021564 4.39514 1.79454 11.43304 0.000610 -0.008977 -0.021564 ----------------------------------------------------------------------------------- total drift: -0.120852 0.000000 -0.170931 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.6476158779 eV energy without entropy= -1366.6095776764 energy(sigma->0) = -1366.62859678 d Force = 0.8731135E-02[ 0.764E-02, 0.982E-02] d Energy = 0.8751824E-02-0.207E-04 d Force = 0.1291676E+03[ 0.129E+03, 0.129E+03] d Ewald = 0.1291676E+03 0.520E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008752 1 .order -0.008731 -0.009822 -0.007640 (g-gl).g = 0.689E-01 g.g = 0.673E-01 gl.gl = 0.406E-01 g(Force) = 0.673E-01 g(Stress)= 0.000E+00 ortho =-0.694E-03 gamma = 1.69561 trial = 0.14854 opt step = 0.59415 (harmonic = 0.66854) maximal distance =0.01940225 next E = -1366.660968 (d E = -0.02210) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1833188E-01 (-0.1801756E+01) number of electron 1120.0000039 magnetization augmentation part 69.9421092 magnetization free energy = -0.134455549031E+04 energy without entropy= -0.134451738100E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4617597E-01 (-0.5087213E-01) number of electron 1120.0000040 magnetization augmentation part 69.9873563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7344 0.7344 free energy = -0.134460166629E+04 energy without entropy= -0.134457150455E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1936197E-01 (-0.2617661E-01) number of electron 1120.0000039 magnetization augmentation part 69.7660746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5064 0.8439 0.1690 free energy = -0.134462102826E+04 energy without entropy= -0.134457044243E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.2255427E-01 (-0.2245587E-01) number of electron 1120.0000040 magnetization augmentation part 69.9928816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7429 1.0476 1.0476 0.1337 free energy = -0.134459847399E+04 energy without entropy= -0.134457130806E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1499577E-02 (-0.1560861E-02) number of electron 1120.0000040 magnetization augmentation part 69.9020669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7459 1.5595 1.0415 0.1301 0.2526 free energy = -0.134459997357E+04 energy without entropy= -0.134455558149E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3355830E-02 (-0.4166960E-02) number of electron 1120.0000039 magnetization augmentation part 69.9520958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8710 2.1139 0.9440 0.9440 0.1296 0.2235 free energy = -0.134459661774E+04 energy without entropy= -0.134456061225E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.2011545E-04 (-0.1375608E-03) number of electron 1120.0000039 magnetization augmentation part 69.9440037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9197 2.3204 1.0114 1.0114 0.8193 0.1296 0.2264 free energy = -0.134459663785E+04 energy without entropy= -0.134455925774E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1453975E-04 (-0.3599262E-04) number of electron 1120.0000039 magnetization augmentation part 69.9440037 magnetization free energy = -0.134459662331E+04 energy without entropy= -0.134455902353E+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 -40.1497 2 -40.0855 3 -39.8958 4 -39.8958 5 -44.2968 6 -44.2968 7 -42.9165 8 -42.9165 9 -42.8298 10 -42.9504 11 -41.4117 12 -41.4117 13 -39.9001 14 -39.9001 15 -42.8143 16 -42.8143 17 -94.9317 18 -94.9317 19 -94.9225 20 -94.9225 21 -99.5595 22 -99.5595 23 -99.1653 24 -99.1653 25 -96.5392 26 -96.5392 27 -98.3942 28 -98.3942 29 -96.2913 30 -96.2913 31 -98.1692 32 -98.1692 33 -74.7274 34 -74.7274 35 -74.7429 36 -74.7429 37 -74.6941 38 -74.6941 39 -74.8280 40 -74.8280 41 -74.8191 42 -74.8191 43 -74.6611 44 -74.6611 45 -74.1048 46 -74.1048 47 -74.1135 48 -74.1135 49 -76.3243 50 -75.9414 51 -75.9414 52 -75.9693 53 -75.9693 54 -78.7063 55 -78.7063 56 -79.0320 57 -79.0320 58 -78.9872 59 -78.9872 60 -79.1960 61 -79.1960 62 -78.8084 63 -78.8084 64 -78.8283 65 -78.8283 66 -79.3678 67 -79.3678 68 -78.6058 69 -78.6058 70 -79.3938 71 -80.1985 72 -80.1985 73 -79.2332 74 -79.2332 75 -79.4699 76 -79.4699 77 -79.9510 78 -79.9510 79 -79.3741 80 -75.8064 81 -75.8064 82 -77.8148 83 -77.8148 84 -75.9835 85 -75.9835 86 -77.9524 87 -77.9524 88 -75.9924 89 -75.9924 90 -77.9654 91 -77.9654 92 -76.2000 93 -76.2000 94 -78.1435 95 -78.1435 96 -75.9223 97 -75.9223 98 -77.9772 99 -77.9772 100 -75.9574 101 -75.9574 102 -77.8776 103 -77.8776 104 -76.3112 105 -76.3112 106 -77.7593 107 -77.7593 108 -75.7651 109 -75.7651 110 -77.3650 111 -77.3650 112 -76.6466 113 -78.5474 114 -78.8455 115 -78.2145 116 -76.2339 117 -76.4900 118 -77.4369 119 -77.4369 120 -80.1916 121 -80.1916 122 -77.6190 123 -77.6190 124 -76.2751 125 -76.2751 126 -78.2049 127 -78.2049 128 -76.6403 129 -76.6403 130 -78.9292 131 -78.9292 132 -77.1678 133 -77.1678 134 -80.6589 135 -80.6589 136 -77.7986 137 -77.7986 138 -79.5380 139 -77.8164 140 -77.2051 141 -40.1436 142 -40.2805 143 -39.6093 144 -39.6093 145 -39.1786 146 -39.1786 147 -39.5966 148 -39.5966 149 -39.1257 150 -39.1257 151 -43.3096 152 -43.1389 153 -43.1232 154 -43.1232 155 -43.4249 156 -43.4249 157 -43.0110 158 -43.0110 159 -42.8716 160 -42.8716 161 -43.2925 162 -43.2925 163 -43.1373 164 -43.1373 165 -43.5386 166 -43.5386 167 -42.6946 168 -42.6946 169 -43.2014 170 -43.1878 171 -40.4725 172 -41.5711 173 -40.4564 174 -42.6142 175 -42.3641 176 -40.7637 177 -39.8525 178 -40.3176 179 -42.7903 180 -42.5633 181 -40.1719 182 -40.3694 183 -40.8278 184 -40.8278 185 -43.1616 186 -43.1616 187 -40.5572 188 -40.5572 189 -40.7320 190 -40.7320 191 -43.3274 192 -43.3274 193 -41.3100 194 -41.3100 195 -39.9658 196 -39.9658 197 -41.1897 198 -41.1897 199 -39.8997 200 -39.8997 201 -41.8514 202 -41.8514 203 -40.4935 204 -40.4935 205 -42.5076 206 -42.5076 207 -40.2944 208 -40.2944 209 -42.2517 210 -42.2517 211 -40.8054 212 -40.8054 213 -43.7760 214 -43.7760 215 -41.2607 216 -41.2607 217 -40.0304 218 -40.0304 219 -44.3188 220 -44.3188 221 -41.4596 222 -41.4596 223 -42.8765 224 -41.0085 225 -40.9376 226 -43.3720 227 -41.4418 228 -40.9117 229 -40.9961 230 -39.9817 231 -39.8515 232 -39.8515 233 -40.0557 234 -38.1086 235 -37.5216 236 -37.1448 237 -40.5403 238 -37.8837 239 -37.0145 240 -37.0145 241 -40.6053 242 -40.6053 243 -37.6189 244 -37.6189 245 -98.6498 246 -98.1155 247 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13.89771 17.23005 -0.041928 -0.007403 0.088598 0.36064 10.27022 8.45081 -0.018367 -0.024257 0.025830 0.36064 5.78538 8.45081 -0.018367 0.024257 0.025830 9.24104 3.01210 13.96949 -0.028101 0.022019 -0.043630 9.24104 13.04350 13.96949 -0.028101 -0.022019 -0.043630 7.50506 3.06939 1.92866 0.010918 0.061689 0.034250 7.50506 12.98621 1.92866 0.010918 -0.061689 0.034250 6.34602 11.04333 11.89482 -0.015380 0.025898 -0.053264 6.34602 5.01227 11.89482 -0.015380 -0.025898 -0.053264 5.54047 0.00000 4.75237 0.014399 0.000000 -0.023583 1.71650 0.00000 10.99744 -0.029071 0.000000 0.026395 4.31483 8.02780 14.59898 0.009899 0.000000 -0.028522 4.14838 0.00000 19.69878 -0.001321 0.000000 0.008604 5.07051 0.00000 18.43970 -0.072855 0.000000 0.007703 3.28975 5.49593 19.26605 -0.009997 0.025087 0.003093 3.28975 10.55967 19.26605 -0.009997 -0.025087 0.003093 4.78088 6.14377 19.15857 0.001320 -0.026414 0.020384 4.78088 9.91183 19.15857 0.001320 0.026414 0.020384 8.08135 2.56196 19.10357 0.018807 -0.024324 -0.012840 8.08135 13.49364 19.10357 0.018807 0.024324 -0.012840 9.54298 1.85848 18.95225 -0.040960 0.050771 -0.008173 9.54298 14.19712 18.95225 -0.040960 -0.050771 -0.008173 1.49169 8.02780 6.09991 0.007795 0.000000 -0.042834 0.82033 8.02780 7.51351 0.030614 0.000000 -0.001231 6.91619 10.50132 2.82567 0.030980 -0.010927 0.020675 6.91619 5.55428 2.82567 0.030980 0.010927 0.020675 7.72852 9.89233 4.08473 0.011504 0.013100 -0.032719 7.72852 6.16327 4.08473 0.011504 -0.013100 -0.032719 2.55239 13.70935 6.35350 0.033217 -0.018405 -0.063217 2.55239 2.34625 6.35350 0.033217 0.018405 -0.063217 1.21406 14.33896 6.90296 -0.051061 0.026352 -0.034969 1.21406 1.71664 6.90296 -0.051061 -0.026352 -0.034969 7.73310 10.22808 6.93334 0.067603 0.036751 0.010313 7.73310 5.82752 6.93334 0.067603 -0.036751 0.010313 6.24456 9.68553 6.86664 0.003577 -0.009319 -0.013126 6.24456 6.37007 6.86664 0.003577 0.009319 -0.013126 0.73108 10.04490 3.98028 0.030581 0.039665 0.001281 0.73108 6.01070 3.98028 0.030581 -0.039665 0.001281 1.31690 11.17445 4.91182 -0.083562 -0.043446 -0.146981 1.31690 4.88115 4.91182 -0.083562 0.043446 -0.146981 2.55061 8.02780 1.81246 -0.080682 0.000000 0.046231 3.87244 8.02780 0.93996 -0.031337 0.000000 -0.073346 0.28315 0.00000 15.91801 0.003823 0.000000 0.057447 5.48071 8.02780 9.83185 0.004286 0.000000 0.017421 9.15702 0.00000 17.31212 0.072818 0.000000 -0.017228 6.38557 8.02780 8.56943 0.010687 0.000000 0.005281 6.28610 0.00000 6.29265 0.017284 0.000000 0.000714 1.10675 0.00000 9.65575 0.011616 0.000000 0.051300 5.00438 8.02780 16.19333 -0.010766 0.000000 -0.040482 9.09957 8.02780 19.73820 -0.000329 0.000000 0.098259 5.74378 0.00000 7.74837 0.014337 0.000000 0.023923 1.60976 0.00000 8.16698 -0.004187 0.000000 0.007514 4.45142 8.02780 17.65910 0.032172 0.000000 0.038579 0.35516 8.02780 18.43184 -0.118562 0.000000 0.023824 5.64263 2.47975 12.86196 -0.014315 0.011633 -0.000387 5.64263 13.57585 12.86196 -0.014315 -0.011633 -0.000387 1.51976 2.63078 2.67055 0.019213 -0.040135 0.005900 1.51976 13.42482 2.67055 0.019213 0.040135 0.005900 0.29331 10.40937 12.77176 0.011583 -0.011421 0.012016 0.29331 5.64623 12.77176 0.011583 0.011421 0.012016 6.43964 1.91675 14.11058 -0.005661 0.001851 0.040432 6.43964 14.13885 14.11058 -0.005661 -0.001851 0.040432 0.55979 2.14194 1.53332 -0.008045 -0.004356 0.009467 0.55979 13.91366 1.53332 -0.008045 0.004356 0.009467 8.95750 9.95160 11.56952 0.005402 0.002391 0.011172 8.95750 6.10400 11.56952 0.005402 -0.002391 0.011172 1.32577 5.86800 16.27870 -0.024763 0.006640 -0.003304 1.32577 10.18760 16.27870 -0.024763 -0.006640 -0.003304 4.71257 13.88787 9.48100 0.027865 0.021699 -0.014066 4.71257 2.16773 9.48100 0.027865 -0.021699 -0.014066 9.58281 6.35546 16.91067 -0.041561 0.042360 -0.006193 9.58281 9.70014 16.91067 -0.041561 -0.042360 -0.006193 6.08150 14.29983 8.87813 -0.010543 -0.002950 0.004811 6.08150 1.75577 8.87813 -0.010543 0.002950 0.004811 6.52369 2.11931 16.75225 0.086272 0.005711 -0.032759 6.52369 13.93629 16.75225 0.086272 -0.005711 -0.032759 9.22400 10.22223 9.09280 0.039620 -0.018587 -0.008431 9.22400 5.83337 9.09280 0.039620 0.018587 -0.008431 5.00373 1.66219 16.72447 0.006248 -0.019397 -0.010727 5.00373 14.39341 16.72447 0.006248 0.019397 -0.010727 1.09923 9.75468 8.86724 -0.021308 0.038046 -0.009825 1.09923 6.30092 8.86724 -0.021308 -0.038046 -0.009825 9.28516 2.03352 13.85065 0.002339 -0.003490 0.028348 9.28516 14.02208 13.85065 0.002339 0.003490 0.028348 7.38424 2.10103 1.74132 -0.053631 -0.054165 -0.038355 7.38424 13.95457 1.74132 -0.053631 0.054165 -0.038355 6.23859 10.06223 11.94940 -0.012877 -0.049327 0.002857 6.23859 5.99337 11.94940 -0.012877 0.049327 0.002857 0.08629 3.17330 14.85352 0.011890 0.014335 0.042158 0.08629 12.88230 14.85352 0.011890 -0.014335 0.042158 7.06428 3.59287 1.22916 -0.047900 -0.030282 0.032627 7.06428 12.46273 1.22916 -0.047900 0.030282 0.032627 5.99473 11.27583 11.01110 0.003937 0.001227 0.025628 5.99473 4.77977 11.01110 0.003937 -0.001227 0.025628 5.92033 0.00000 3.82859 -0.046623 0.000000 0.019675 1.25395 0.00000 11.88706 0.000132 0.000000 0.004803 4.69532 8.02780 13.68801 -0.024216 0.000000 0.048296 4.56634 0.00000 4.65782 0.018360 0.000000 -0.009895 2.69051 0.00000 11.11787 0.002149 0.000000 0.012013 3.33677 8.02780 14.52274 0.015340 0.000000 0.028482 8.06676 8.02780 1.73681 -0.037558 0.000000 -0.002001 4.57760 8.02780 4.09676 -0.001321 0.000000 -0.005579 5.63566 13.02692 4.30784 -0.005047 0.004944 -0.020206 5.63566 3.02868 4.30784 -0.005047 -0.004944 -0.020206 0.14110 0.00000 4.21112 -0.017437 0.000000 -0.042869 7.09498 0.00000 11.86063 0.003401 0.000000 0.000252 8.44588 8.02780 14.17469 0.015136 0.000000 -0.011018 3.42619 0.00000 14.10223 0.018582 0.000000 0.005229 3.58189 0.00000 1.43664 -0.001462 0.000000 -0.009358 2.42841 8.02780 11.70340 -0.013421 0.000000 0.023705 4.43593 4.97601 14.16205 -0.022998 0.008407 -0.003068 4.43593 11.07959 14.16205 -0.022998 -0.008407 -0.003068 2.78361 5.16331 2.01023 0.001338 -0.011486 0.020864 2.78361 10.89229 2.01023 0.001338 0.011486 0.020864 1.62072 12.89356 11.99934 0.009052 -0.026731 0.009846 1.62072 3.16204 11.99934 0.009052 0.026731 0.009846 1.28423 8.02780 3.46461 -0.002307 0.000000 0.017396 7.55751 8.02780 4.96558 0.017586 0.000000 0.015456 2.83393 14.16789 3.86335 0.009751 -0.005291 0.004680 2.83393 1.88771 3.86335 0.009751 0.005291 0.004680 0.22366 0.00000 13.53119 0.004502 0.000000 -0.021387 6.67328 0.00000 1.95317 -0.006735 0.000000 -0.003327 5.68539 8.02780 11.86515 0.002852 0.000000 0.015048 6.46222 0.00000 14.90423 0.001580 0.000000 0.009711 0.59716 0.00000 1.08338 -0.010286 0.000000 -0.000819 9.03497 8.02780 10.44570 0.007415 0.000000 0.010812 1.56721 6.22306 14.06042 -0.016498 -0.008357 -0.023897 1.56721 9.83254 14.06042 -0.016498 0.008357 -0.023897 5.68175 5.96479 1.41653 0.010879 -0.007467 -0.012150 5.68175 10.09081 1.41653 0.010879 0.007467 -0.012150 4.39542 14.25935 11.43542 0.000847 0.007822 -0.029575 4.39542 1.79625 11.43542 0.000847 -0.007822 -0.029575 ----------------------------------------------------------------------------------- total drift: -0.019532 -0.000000 -0.101220 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.6605471108 eV energy without entropy= -1366.6229473221 energy(sigma->0) = -1366.64174722 d Force = 0.1262172E-01[ 0.232E-02, 0.229E-01] d Energy = 0.1293123E-01-0.310E-03 d Force = 0.3875299E+03[ 0.388E+03, 0.388E+03] d Ewald = 0.3875299E+03-0.391E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7368965E-02 (-0.2096801E+00) number of electron 1120.0000039 magnetization augmentation part 69.9384322 magnetization free energy = -0.134460400682E+04 energy without entropy= -0.134456577138E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5835669E-02 (-0.5903921E-02) number of electron 1120.0000039 magnetization augmentation part 69.9725585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7442 0.7442 free energy = -0.134460984249E+04 energy without entropy= -0.134457791525E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1106028E-01 (-0.6794213E-02) number of electron 1120.0000038 magnetization augmentation part 69.8028337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5548 0.9796 0.1300 free energy = -0.134462090277E+04 energy without entropy= -0.134456985105E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1227714E-01 (-0.5163452E-02) number of electron 1120.0000039 magnetization augmentation part 69.9526208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 1.7028 0.9764 0.1223 free energy = -0.134460862563E+04 energy without entropy= -0.134457318893E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.1955372E-03 (-0.1984485E-03) number of electron 1120.0000039 magnetization augmentation part 69.9369013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9003 2.0266 0.9886 0.1219 0.4642 free energy = -0.134460882117E+04 energy without entropy= -0.134457025535E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.2164529E-04 (-0.2697855E-03) number of electron 1120.0000039 magnetization augmentation part 69.9400435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8846 2.2331 0.8931 0.8931 0.1219 0.2820 free energy = -0.134460879952E+04 energy without entropy= -0.134457087910E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.5833313E-04 (-0.5768702E-04) number of electron 1120.0000039 magnetization augmentation part 69.9400435 magnetization free energy = -0.134460874119E+04 energy without entropy= -0.134457120010E+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 -40.1460 2 -40.1033 3 -39.8901 4 -39.8901 5 -44.3013 6 -44.3013 7 -42.9058 8 -42.9058 9 -42.8229 10 -42.9435 11 -41.4099 12 -41.4099 13 -39.9056 14 -39.9056 15 -42.8102 16 -42.8102 17 -94.9310 18 -94.9310 19 -94.9216 20 -94.9216 21 -99.5541 22 -99.5541 23 -99.1565 24 -99.1565 25 -96.5400 26 -96.5400 27 -98.3871 28 -98.3871 29 -96.2952 30 -96.2952 31 -98.1683 32 -98.1683 33 -74.7315 34 -74.7315 35 -74.7337 36 -74.7337 37 -74.6939 38 -74.6939 39 -74.8278 40 -74.8278 41 -74.8330 42 -74.8330 43 -74.6597 44 -74.6597 45 -74.1110 46 -74.1110 47 -74.1101 48 -74.1101 49 -76.3280 50 -75.9390 51 -75.9390 52 -75.9758 53 -75.9758 54 -78.7002 55 -78.7002 56 -79.0155 57 -79.0155 58 -78.9892 59 -78.9892 60 -79.1895 61 -79.1895 62 -78.7967 63 -78.7967 64 -78.8130 65 -78.8130 66 -79.3712 67 -79.3712 68 -78.6019 69 -78.6019 70 -79.3894 71 -80.2022 72 -80.2022 73 -79.2250 74 -79.2250 75 -79.4639 76 -79.4639 77 -79.9587 78 -79.9587 79 -79.3715 80 -75.8033 81 -75.8033 82 -77.7992 83 -77.7992 84 -75.9860 85 -75.9860 86 -77.9514 87 -77.9514 88 -75.9980 89 -75.9980 90 -77.9626 91 -77.9626 92 -76.1854 93 -76.1854 94 -78.1311 95 -78.1311 96 -75.9357 97 -75.9357 98 -77.9745 99 -77.9745 100 -75.9634 101 -75.9634 102 -77.8699 103 -77.8699 104 -76.3160 105 -76.3160 106 -77.7525 107 -77.7525 108 -75.7594 109 -75.7594 110 -77.3842 111 -77.3842 112 -76.6554 113 -78.5417 114 -78.8434 115 -78.2078 116 -76.2321 117 -76.4869 118 -77.4343 119 -77.4343 120 -80.1912 121 -80.1912 122 -77.6171 123 -77.6171 124 -76.2706 125 -76.2706 126 -78.2034 127 -78.2034 128 -76.6397 129 -76.6397 130 -78.9237 131 -78.9237 132 -77.1664 133 -77.1664 134 -80.6597 135 -80.6597 136 -77.7975 137 -77.7975 138 -79.5409 139 -77.8124 140 -77.2125 141 -40.1445 142 -40.3011 143 -39.6038 144 -39.6038 145 -39.1773 146 -39.1773 147 -39.5916 148 -39.5916 149 -39.1477 150 -39.1477 151 -43.3012 152 -43.1370 153 -43.1271 154 -43.1271 155 -43.4297 156 -43.4297 157 -42.9899 158 -42.9899 159 -42.8551 160 -42.8551 161 -43.2773 162 -43.2773 163 -43.1300 164 -43.1300 165 -43.5501 166 -43.5501 167 -42.7301 168 -42.7301 169 -43.1834 170 -43.2061 171 -40.4804 172 -41.5621 173 -40.4753 174 -42.6102 175 -42.3599 176 -40.7533 177 -39.8384 178 -40.3020 179 -42.7857 180 -42.5602 181 -40.1656 182 -40.3924 183 -40.8181 184 -40.8181 185 -43.1427 186 -43.1427 187 -40.5444 188 -40.5444 189 -40.7287 190 -40.7287 191 -43.3268 192 -43.3268 193 -41.3034 194 -41.3034 195 -39.9662 196 -39.9662 197 -41.1911 198 -41.1911 199 -39.8842 200 -39.8842 201 -41.8482 202 -41.8482 203 -40.4743 204 -40.4743 205 -42.5078 206 -42.5078 207 -40.2892 208 -40.2892 209 -42.2465 210 -42.2465 211 -40.8022 212 -40.8022 213 -43.7711 214 -43.7711 215 -41.2517 216 -41.2517 217 -40.0216 218 -40.0216 219 -44.3205 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0.000000 -0.019668 1.71663 0.00000 10.99868 -0.016436 0.000000 0.000902 4.31495 8.02780 14.59987 0.016990 0.000000 0.032057 4.14616 0.00000 19.69827 0.004102 0.000000 0.002130 5.07068 0.00000 18.44162 -0.001265 0.000000 -0.013294 3.28756 5.49250 19.26439 -0.007756 0.026203 0.004401 3.28756 10.56310 19.26439 -0.007756 -0.026203 0.004401 4.77912 6.14200 19.16142 -0.008577 -0.032321 0.014861 4.77912 9.91360 19.16142 -0.008577 0.032321 0.014861 8.08062 2.56429 19.10299 0.031542 -0.030064 -0.024727 8.08062 13.49131 19.10299 0.031542 0.030064 -0.024727 9.54262 1.86142 18.95344 -0.023741 0.030138 0.009470 9.54262 14.19418 18.95344 -0.023741 -0.030138 0.009470 1.48956 8.02780 6.09954 0.015035 0.000000 -0.012610 0.82095 8.02780 7.51473 0.020430 0.000000 0.002374 6.91616 10.50011 2.82397 0.030527 -0.009196 0.019275 6.91616 5.55549 2.82397 0.030527 0.009196 0.019275 7.72916 9.89153 4.08232 0.011606 0.002402 -0.021483 7.72916 6.16407 4.08232 0.011606 -0.002402 -0.021483 2.55341 13.70856 6.35212 0.002424 -0.014974 -0.009015 2.55341 2.34704 6.35212 0.002424 0.014974 -0.009015 1.21364 14.33804 6.89996 -0.028214 0.012148 -0.020956 1.21364 1.71756 6.89996 -0.028214 -0.012148 -0.020956 7.73578 10.22997 6.93546 0.038282 0.040654 0.025234 7.73578 5.82563 6.93546 0.038282 -0.040654 0.025234 6.24762 9.68554 6.86550 0.008663 -0.002530 -0.007842 6.24762 6.37006 6.86550 0.008663 0.002530 -0.007842 0.73252 10.04531 3.98055 0.028536 0.019000 -0.000893 0.73252 6.01029 3.98055 0.028536 -0.019000 -0.000893 1.31548 11.17425 4.91009 -0.032572 -0.021809 -0.055336 1.31548 4.88135 4.91009 -0.032572 0.021809 -0.055336 2.54981 8.02780 1.80888 -0.058540 0.000000 -0.007595 3.87224 8.02780 0.93713 0.042038 0.000000 -0.068195 0.28148 0.00000 15.91949 0.001719 0.000000 0.050245 5.48060 8.02780 9.83174 0.004278 0.000000 -0.004653 9.15768 0.00000 17.31426 0.024663 0.000000 0.004878 6.38553 8.02780 8.56918 0.017816 0.000000 0.002816 6.28701 0.00000 6.29237 0.024554 0.000000 0.014898 1.10679 0.00000 9.65622 0.006720 0.000000 0.031615 5.00405 8.02780 16.19488 0.008906 0.000000 0.011601 9.09680 8.02780 19.74153 0.002818 0.000000 0.031717 5.74451 0.00000 7.74789 0.024493 0.000000 0.022939 1.61082 0.00000 8.16774 0.011520 0.000000 -0.005397 4.45028 8.02780 17.66087 0.051428 0.000000 0.032428 0.35434 8.02780 18.43661 -0.013398 0.000000 -0.013616 5.64204 2.48060 12.86268 0.001175 0.018597 0.012653 5.64204 13.57500 12.86268 0.001175 -0.018597 0.012653 1.51892 2.62934 2.66924 -0.018764 -0.016855 -0.023349 1.51892 13.42626 2.66924 -0.018764 0.016855 -0.023349 0.29281 10.40841 12.77204 -0.011345 0.001686 -0.008929 0.29281 5.64719 12.77204 -0.011345 -0.001686 -0.008929 6.43903 1.91772 14.11152 -0.004257 0.010162 0.035982 6.43903 14.13788 14.11152 -0.004257 -0.010162 0.035982 0.55791 2.14330 1.53077 -0.010453 0.003919 0.012531 0.55791 13.91230 1.53077 -0.010453 -0.003919 0.012531 8.95551 9.95082 11.56979 0.010191 0.018781 0.019273 8.95551 6.10478 11.56979 0.010191 -0.018781 0.019273 1.32510 5.87078 16.27895 -0.015474 0.003202 -0.009993 1.32510 10.18482 16.27895 -0.015474 -0.003202 -0.009993 4.71306 13.88705 9.48091 0.021227 0.023097 -0.005752 4.71306 2.16855 9.48091 0.021227 -0.023097 -0.005752 9.58259 6.35695 16.91192 -0.015453 0.029276 0.005787 9.58259 9.69865 16.91192 -0.015453 -0.029276 0.005787 6.08165 14.29989 8.87838 -0.008075 -0.001521 0.005410 6.08165 1.75571 8.87838 -0.008075 0.001521 0.005410 6.52654 2.11770 16.75351 0.022642 0.013062 0.008783 6.52654 13.93790 16.75351 0.022642 -0.013062 0.008783 9.22506 10.22214 9.09336 0.025994 -0.020888 0.003861 9.22506 5.83346 9.09336 0.025994 0.020888 0.003861 5.00590 1.66169 16.72395 0.023407 -0.004223 0.007435 5.00590 14.39391 16.72395 0.023407 0.004223 0.007435 1.10012 9.75523 8.86634 -0.020422 0.037423 -0.009760 1.10012 6.30037 8.86634 -0.020422 -0.037423 -0.009760 9.28555 2.03450 13.85141 -0.000239 0.003281 0.024528 9.28555 14.02110 13.85141 -0.000239 -0.003281 0.024528 7.38204 2.10211 1.73931 -0.048467 -0.029624 -0.029580 7.38204 13.95349 1.73931 -0.048467 0.029624 -0.029580 6.23771 10.06170 11.94980 -0.009602 -0.018100 -0.001699 6.23771 5.99390 11.94980 -0.009602 0.018100 -0.001699 0.08663 3.17386 14.85469 0.000131 0.015572 0.016613 0.08663 12.88174 14.85469 0.000131 -0.015572 0.016613 7.05690 3.59487 1.23363 -0.050962 -0.017940 0.022166 7.05690 12.46073 1.23363 -0.050962 0.017940 0.022166 5.99356 11.27650 11.01277 -0.009317 0.009170 -0.013742 5.99356 4.77910 11.01277 -0.009317 -0.009170 -0.013742 5.92029 0.00000 3.82845 -0.041350 0.000000 0.009798 1.25399 0.00000 11.88783 -0.006260 0.000000 0.015448 4.69557 8.02780 13.69029 -0.007132 0.000000 0.001788 4.56679 0.00000 4.65729 0.025913 0.000000 -0.006945 2.69079 0.00000 11.11963 -0.007761 0.000000 0.007927 3.33743 8.02780 14.52396 -0.008442 0.000000 0.023607 8.06531 8.02780 1.73359 -0.040479 0.000000 -0.002537 4.57574 8.02780 4.09621 -0.000792 0.000000 -0.002356 5.63572 13.02762 4.30705 -0.006825 0.002018 -0.017174 5.63572 3.02798 4.30705 -0.006825 -0.002018 -0.017174 0.14112 0.00000 4.20976 -0.016702 0.000000 -0.042588 7.09485 0.00000 11.86098 0.004956 0.000000 -0.004214 8.44538 8.02780 14.17548 0.016170 0.000000 -0.006771 3.42583 0.00000 14.10175 0.020110 0.000000 0.001380 3.58020 0.00000 1.43276 -0.008662 0.000000 -0.011936 2.42823 8.02780 11.70242 -0.014615 0.000000 0.025164 4.43599 4.97705 14.16331 -0.023679 0.002918 -0.001333 4.43599 11.07855 14.16331 -0.023679 -0.002918 -0.001333 2.78283 5.16282 2.01036 0.002407 -0.009461 0.021031 2.78283 10.89278 2.01036 0.002407 0.009461 0.021031 1.62071 12.89258 12.00035 0.008678 -0.024476 0.007890 1.62071 3.16302 12.00035 0.008678 0.024476 0.007890 1.28394 8.02780 3.46078 -0.002144 0.000000 0.015239 7.55637 8.02780 4.96449 0.019116 0.000000 0.013060 2.83455 14.16755 3.86058 0.003869 -0.005633 0.000777 2.83455 1.88805 3.86058 0.003869 0.005633 0.000777 0.22404 0.00000 13.53120 -0.000126 0.000000 -0.015112 6.66942 0.00000 1.95076 -0.002052 0.000000 -0.002684 5.68441 8.02780 11.86528 0.003939 0.000000 0.013747 6.46114 0.00000 14.90488 0.002961 0.000000 0.009028 0.59409 0.00000 1.08107 -0.008277 0.000000 0.002513 9.03439 8.02780 10.44362 0.007424 0.000000 0.015510 1.56675 6.22329 14.05996 -0.016365 -0.009240 -0.026510 1.56675 9.83231 14.05996 -0.016365 0.009240 -0.026510 5.68192 5.96359 1.41440 0.009111 -0.009050 -0.011885 5.68192 10.09201 1.41440 0.009111 0.009050 -0.011885 4.39551 14.25892 11.43582 0.002748 0.007078 -0.028387 4.39551 1.79668 11.43582 0.002748 -0.007078 -0.028387 ----------------------------------------------------------------------------------- total drift: -0.114066 0.000000 -0.120659 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.6696352097 eV energy without entropy= -1366.6320941213 energy(sigma->0) = -1366.65086467 d Force = 0.9016885E-02[ 0.559E-02, 0.124E-01] d Energy = 0.9088099E-02-0.712E-04 d Force = 0.1245234E+03[ 0.125E+03, 0.125E+03] d Ewald = 0.1245234E+03-0.855E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009088 1 .order -0.009017 -0.012448 -0.005586 (g-gl).g = 0.390E-01 g.g = 0.494E-01 gl.gl = 0.673E-01 g(Force) = 0.494E-01 g(Stress)= 0.000E+00 ortho = 0.521E-02 gamma = 0.57955 trial = 0.23766 opt step = 0.43115 (harmonic = 0.43115) maximal distance =0.00865525 next E = -1366.671838 (d E = -0.01129) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1728033E-02 (-0.1390242E+00) number of electron 1120.0000038 magnetization augmentation part 69.9384848 magnetization free energy = -0.134461052755E+04 energy without entropy= -0.134457254040E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3865277E-02 (-0.3909805E-02) number of electron 1120.0000038 magnetization augmentation part 69.9663101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7490 0.7490 free energy = -0.134461439283E+04 energy without entropy= -0.134458147057E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.7553664E-02 (-0.1017683E-02) number of electron 1120.0000038 magnetization augmentation part 69.8245453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5563 0.9848 0.1277 free energy = -0.134462194649E+04 energy without entropy= -0.134457172538E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.8393692E-02 (-0.7423545E-03) number of electron 1120.0000038 magnetization augmentation part 69.9498441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9316 1.7002 0.9740 0.1205 free energy = -0.134461355280E+04 energy without entropy= -0.134457778676E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.1656215E-03 (-0.1676776E-03) number of electron 1120.0000038 magnetization augmentation part 69.9378048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8874 2.0219 0.9842 0.1201 0.4234 free energy = -0.134461371842E+04 energy without entropy= -0.134457553418E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.4483158E-04 (-0.1920103E-03) number of electron 1120.0000038 magnetization augmentation part 69.9394637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8805 2.2156 0.8904 0.8904 0.1202 0.2862 free energy = -0.134461367359E+04 energy without entropy= -0.134457588198E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2996568E-04 (-0.2988883E-04) number of electron 1120.0000038 magnetization augmentation part 69.9394637 magnetization free energy = -0.134461364363E+04 energy without entropy= -0.134457620239E+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 -40.1432 2 -40.1199 3 -39.8863 4 -39.8863 5 -44.3047 6 -44.3047 7 -42.8958 8 -42.8958 9 -42.8161 10 -42.9372 11 -41.4096 12 -41.4096 13 -39.9109 14 -39.9109 15 -42.8064 16 -42.8064 17 -94.9304 18 -94.9304 19 -94.9230 20 -94.9230 21 -99.5494 22 -99.5494 23 -99.1486 24 -99.1486 25 -96.5412 26 -96.5412 27 -98.3812 28 -98.3812 29 -96.2996 30 -96.2996 31 -98.1674 32 -98.1674 33 -74.7350 34 -74.7350 35 -74.7250 36 -74.7250 37 -74.6933 38 -74.6933 39 -74.8271 40 -74.8271 41 -74.8454 42 -74.8454 43 -74.6581 44 -74.6581 45 -74.1151 46 -74.1151 47 -74.1071 48 -74.1071 49 -76.3326 50 -75.9376 51 -75.9376 52 -75.9826 53 -75.9826 54 -78.6946 55 -78.6946 56 -79.0020 57 -79.0020 58 -78.9901 59 -78.9901 60 -79.1833 61 -79.1833 62 -78.7863 63 -78.7863 64 -78.8002 65 -78.8002 66 -79.3737 67 -79.3737 68 -78.5980 69 -78.5980 70 -79.3847 71 -80.2047 72 -80.2047 73 -79.2168 74 -79.2168 75 -79.4586 76 -79.4586 77 -79.9644 78 -79.9644 79 -79.3690 80 -75.8022 81 -75.8022 82 -77.7874 83 -77.7874 84 -75.9890 85 -75.9890 86 -77.9500 87 -77.9500 88 -76.0033 89 -76.0033 90 -77.9604 91 -77.9604 92 -76.1763 93 -76.1763 94 -78.1202 95 -78.1202 96 -75.9486 97 -75.9486 98 -77.9722 99 -77.9722 100 -75.9693 101 -75.9693 102 -77.8637 103 -77.8637 104 -76.3196 105 -76.3196 106 -77.7466 107 -77.7466 108 -75.7572 109 -75.7572 110 -77.3990 111 -77.3990 112 -76.6649 113 -78.5373 114 -78.8414 115 -78.2011 116 -76.2316 117 -76.4844 118 -77.4337 119 -77.4337 120 -80.1915 121 -80.1915 122 -77.6165 123 -77.6165 124 -76.2681 125 -76.2681 126 -78.2018 127 -78.2018 128 -76.6412 129 -76.6412 130 -78.9185 131 -78.9185 132 -77.1669 133 -77.1669 134 -80.6601 135 -80.6601 136 -77.7978 137 -77.7978 138 -79.5435 139 -77.8089 140 -77.2203 141 -40.1470 142 -40.3203 143 -39.5997 144 -39.5997 145 -39.1764 146 -39.1764 147 -39.5892 148 -39.5892 149 -39.1668 150 -39.1668 151 -43.2926 152 -43.1340 153 -43.1300 154 -43.1300 155 -43.4334 156 -43.4334 157 -42.9710 158 -42.9710 159 -42.8400 160 -42.8400 161 -43.2639 162 -43.2639 163 -43.1235 164 -43.1235 165 -43.5589 166 -43.5589 167 -42.7596 168 -42.7596 169 -43.1682 170 -43.2207 171 -40.4901 172 -41.5552 173 -40.4943 174 -42.6071 175 -42.3561 176 -40.7435 177 -39.8278 178 -40.2881 179 -42.7814 180 -42.5561 181 -40.1613 182 -40.4119 183 -40.8113 184 -40.8113 185 -43.1274 186 -43.1274 187 -40.5354 188 -40.5354 189 -40.7276 190 -40.7276 191 -43.3261 192 -43.3261 193 -41.2989 194 -41.2989 195 -39.9670 196 -39.9670 197 -41.1922 198 -41.1922 199 -39.8719 200 -39.8719 201 -41.8448 202 -41.8448 203 -40.4601 204 -40.4601 205 -42.5069 206 -42.5069 207 -40.2871 208 -40.2871 209 -42.2415 210 -42.2415 211 -40.8012 212 -40.8012 213 -43.7666 214 -43.7666 215 -41.2456 216 -41.2456 217 -40.0155 218 -40.0155 219 -44.3209 220 -44.3209 221 -41.4773 222 -41.4773 223 -42.8854 224 -41.0079 225 -40.9761 226 -43.3732 227 -41.4305 228 -40.9367 229 -41.0008 230 -39.9777 231 -39.8549 232 -39.8549 233 -40.0622 234 -38.1030 235 -37.5196 236 -37.1449 237 -40.5397 238 -37.8935 239 -37.0180 240 -37.0180 241 -40.6078 242 -40.6078 243 -37.6169 244 -37.6169 245 -98.6535 246 -98.1109 247 -98.1255 248 -98.1255 249 -96.1246 250 -98.1526 251 -96.4863 252 -95.4409 253 -97.4532 254 -96.1879 255 -95.4735 256 -95.4735 257 -98.0706 258 -98.0706 259 -95.9449 260 -95.9449 E-fermi : -0.6844 XC(G=0): -5.2803 alpha+bet : -4.4302 Fermi energy: -0.6844099204 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7033 2.00000 2 -33.3212 2.00000 3 -33.3210 2.00000 4 -33.2517 2.00000 5 -32.7794 2.00000 6 -32.7058 2.00000 7 -32.5903 2.00000 8 -32.5902 2.00000 9 -30.8239 2.00000 10 -30.6289 2.00000 11 -30.3460 2.00000 12 -30.3459 2.00000 13 -30.2430 2.00000 14 -29.8830 2.00000 15 -29.7539 2.00000 16 -29.7538 2.00000 17 -27.9904 2.00000 18 -27.9834 2.00000 19 -27.4968 2.00000 20 -27.4917 2.00000 21 -26.7763 2.00000 22 -26.7705 2.00000 23 -26.5777 2.00000 24 -26.5724 2.00000 25 -25.2192 2.00000 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0.015958 6.08177 14.29994 8.87858 -0.006110 -0.000317 0.006071 6.08177 1.75566 8.87858 -0.006110 0.000317 0.006071 6.52885 2.11639 16.75453 -0.028951 0.019174 0.042435 6.52885 13.93921 16.75453 -0.028951 -0.019174 0.042435 9.22592 10.22207 9.09382 0.014621 -0.022598 0.013784 9.22592 5.83353 9.09382 0.014621 0.022598 0.013784 5.00767 1.66129 16.72352 0.037299 0.008349 0.022772 5.00767 14.39431 16.72352 0.037299 -0.008349 0.022772 1.10084 9.75569 8.86561 -0.020212 0.037012 -0.009690 1.10084 6.29991 8.86561 -0.020212 -0.037012 -0.009690 9.28586 2.03530 13.85204 -0.002455 0.009320 0.021544 9.28586 14.02030 13.85204 -0.002455 -0.009320 0.021544 7.38025 2.10299 1.73767 -0.044467 -0.009598 -0.022257 7.38025 13.95261 1.73767 -0.044467 0.009598 -0.022257 6.23700 10.06127 11.95012 -0.007033 0.007392 -0.005353 6.23700 5.99433 11.95012 -0.007033 -0.007392 -0.005353 0.08691 3.17432 14.85565 -0.009852 0.016674 -0.003995 0.08691 12.88128 14.85565 -0.009852 -0.016674 -0.003995 7.05090 3.59650 1.23727 -0.052561 -0.008830 0.015500 7.05090 12.45910 1.23727 -0.052561 0.008830 0.015500 5.99260 11.27706 11.01413 -0.020400 0.015694 -0.045754 5.99260 4.77854 11.01413 -0.020400 -0.015694 -0.045754 5.92026 0.00000 3.82833 -0.037369 0.000000 0.002003 1.25402 0.00000 11.88846 -0.011311 0.000000 0.023742 4.69577 8.02780 13.69214 0.006616 0.000000 -0.035979 4.56715 0.00000 4.65685 0.031749 0.000000 -0.004212 2.69102 0.00000 11.12106 -0.015994 0.000000 0.004859 3.33796 8.02780 14.52495 -0.027867 0.000000 0.020104 8.06414 8.02780 1.73097 -0.039367 0.000000 0.001503 4.57422 8.02780 4.09577 -0.001590 0.000000 0.001414 5.63576 13.02820 4.30640 -0.007719 -0.001327 -0.013589 5.63576 3.02740 4.30640 -0.007719 0.001327 -0.013589 0.14114 0.00000 4.20866 -0.018473 0.000000 -0.039288 7.09474 0.00000 11.86127 0.006069 0.000000 -0.005877 8.44497 8.02780 14.17612 0.017863 0.000000 -0.001887 3.42553 0.00000 14.10135 0.020359 0.000000 -0.001509 3.57882 0.00000 1.42961 -0.011790 0.000000 -0.015207 2.42809 8.02780 11.70163 -0.016347 0.000000 0.023728 4.43604 4.97789 14.16434 -0.023312 -0.000623 -0.000178 4.43604 11.07771 14.16434 -0.023312 0.000623 -0.000178 2.78219 5.16242 2.01046 0.003683 -0.009193 0.021112 2.78219 10.89318 2.01046 0.003683 0.009193 0.021112 1.62070 12.89179 12.00118 0.009229 -0.023588 0.007269 1.62070 3.16381 12.00118 0.009229 0.023588 0.007269 1.28370 8.02780 3.45765 -0.002272 0.000000 0.012836 7.55545 8.02780 4.96360 0.020140 0.000000 0.011241 2.83506 14.16728 3.85833 -0.001103 -0.005780 -0.002070 2.83506 1.88832 3.85833 -0.001103 0.005780 -0.002070 0.22436 0.00000 13.53122 -0.003942 0.000000 -0.008523 6.66628 0.00000 1.94879 0.001165 0.000000 -0.001751 5.68361 8.02780 11.86538 0.004510 0.000000 0.014135 6.46026 0.00000 14.90541 0.003345 0.000000 0.009307 0.59160 0.00000 1.07919 -0.006751 0.000000 0.005660 9.03392 8.02780 10.44194 0.006979 0.000000 0.020436 1.56637 6.22348 14.05958 -0.016506 -0.009645 -0.028738 1.56637 9.83212 14.05958 -0.016506 0.009645 -0.028738 5.68207 5.96262 1.41267 0.007403 -0.010496 -0.010955 5.68207 10.09298 1.41267 0.007403 0.010496 -0.010955 4.39559 14.25856 11.43615 0.003928 0.006306 -0.026108 4.39559 1.79704 11.43615 0.003928 -0.006306 -0.026108 ----------------------------------------------------------------------------------- total drift: -0.120784 0.000000 -0.190351 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.6720552748 eV energy without entropy= -1366.6346140344 energy(sigma->0) = -1366.65333465 d Force = 0.2374151E-02[ 0.200E-03, 0.455E-02] d Energy = 0.2420065E-02-0.459E-04 d Force = 0.1013625E+03[ 0.101E+03, 0.101E+03] d Ewald = 0.1013625E+03-0.552E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6050218E-02 (-0.1345821E+00) number of electron 1120.0000032 magnetization augmentation part 69.9401755 magnetization free energy = -0.134461972381E+04 energy without entropy= -0.134458191021E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3531347E-02 (-0.3808759E-02) number of electron 1120.0000032 magnetization augmentation part 69.9599014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8062 0.8062 free energy = -0.134462325516E+04 energy without entropy= -0.134458880853E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.4840506E-02 (-0.5806084E-03) number of electron 1120.0000032 magnetization augmentation part 69.8492408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5538 0.9709 0.1367 free energy = -0.134462809566E+04 energy without entropy= -0.134457934595E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.5333038E-02 (-0.1634954E-03) number of electron 1120.0000032 magnetization augmentation part 69.9565751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6857 1.1195 0.8162 0.1213 free energy = -0.134462276263E+04 energy without entropy= -0.134458795558E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.2608550E-03 (-0.5012159E-03) number of electron 1120.0000032 magnetization augmentation part 69.9357225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8236 1.9108 0.9794 0.1198 0.2843 free energy = -0.134462302348E+04 energy without entropy= -0.134458422043E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.3286949E-03 (-0.3880581E-03) number of electron 1120.0000032 magnetization augmentation part 69.9426488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8838 2.1619 0.9327 0.9327 0.1198 0.2717 free energy = -0.134462269479E+04 energy without entropy= -0.134458522879E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.1135994E-04 (-0.1424480E-04) number of electron 1120.0000032 magnetization augmentation part 69.9426488 magnetization free energy = -0.134462270615E+04 energy without entropy= -0.134458522146E+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 -40.1478 2 -40.1259 3 -39.8882 4 -39.8882 5 -44.3043 6 -44.3043 7 -42.8984 8 -42.8984 9 -42.8155 10 -42.9358 11 -41.4154 12 -41.4154 13 -39.9135 14 -39.9135 15 -42.8069 16 -42.8069 17 -94.9302 18 -94.9302 19 -94.9211 20 -94.9211 21 -99.5448 22 -99.5448 23 -99.1459 24 -99.1459 25 -96.5448 26 -96.5448 27 -98.3841 28 -98.3841 29 -96.3038 30 -96.3038 31 -98.1691 32 -98.1691 33 -74.7371 34 -74.7371 35 -74.7244 36 -74.7244 37 -74.6857 38 -74.6857 39 -74.8313 40 -74.8313 41 -74.8503 42 -74.8503 43 -74.6584 44 -74.6584 45 -74.1131 46 -74.1131 47 -74.1013 48 -74.1013 49 -76.3342 50 -75.9403 51 -75.9403 52 -75.9883 53 -75.9883 54 -78.6930 55 -78.6930 56 -79.0036 57 -79.0036 58 -78.9810 59 -78.9810 60 -79.1831 61 -79.1831 62 -78.7837 63 -78.7837 64 -78.7989 65 -78.7989 66 -79.3682 67 -79.3682 68 -78.5931 69 -78.5931 70 -79.3825 71 -80.2088 72 -80.2088 73 -79.2160 74 -79.2160 75 -79.4572 76 -79.4572 77 -79.9715 78 -79.9715 79 -79.3641 80 -75.8086 81 -75.8086 82 -77.7939 83 -77.7939 84 -75.9891 85 -75.9891 86 -77.9560 87 -77.9560 88 -76.0018 89 -76.0018 90 -77.9613 91 -77.9613 92 -76.1831 93 -76.1831 94 -78.1192 95 -78.1192 96 -75.9475 97 -75.9475 98 -77.9728 99 -77.9728 100 -75.9715 101 -75.9715 102 -77.8754 103 -77.8754 104 -76.3272 105 -76.3272 106 -77.7520 107 -77.7520 108 -75.7653 109 -75.7653 110 -77.3872 111 -77.3872 112 -76.6704 113 -78.5412 114 -78.8446 115 -78.1973 116 -76.2362 117 -76.4812 118 -77.4384 119 -77.4384 120 -80.1921 121 -80.1921 122 -77.6226 123 -77.6226 124 -76.2699 125 -76.2699 126 -78.2058 127 -78.2058 128 -76.6453 129 -76.6453 130 -78.9200 131 -78.9200 132 -77.1718 133 -77.1718 134 -80.6562 135 -80.6562 136 -77.8010 137 -77.8010 138 -79.5441 139 -77.8090 140 -77.2242 141 -40.1540 142 -40.3132 143 -39.5975 144 -39.5975 145 -39.1803 146 -39.1803 147 -39.6019 148 -39.6019 149 -39.1735 150 -39.1735 151 -43.2947 152 -43.1366 153 -43.1431 154 -43.1431 155 -43.4336 156 -43.4336 157 -42.9694 158 -42.9694 159 -42.8280 160 -42.8280 161 -43.2627 162 -43.2627 163 -43.1217 164 -43.1217 165 -43.5659 166 -43.5659 167 -42.7735 168 -42.7735 169 -43.1693 170 -43.2058 171 -40.5023 172 -41.5583 173 -40.4981 174 -42.6044 175 -42.3630 176 -40.7340 177 -39.8346 178 -40.2932 179 -42.7826 180 -42.5455 181 -40.1750 182 -40.3985 183 -40.8152 184 -40.8152 185 -43.1275 186 -43.1275 187 -40.5438 188 -40.5438 189 -40.7309 190 -40.7309 191 -43.3245 192 -43.3245 193 -41.3098 194 -41.3098 195 -39.9618 196 -39.9618 197 -41.1950 198 -41.1950 199 -39.8706 200 -39.8706 201 -41.8467 202 -41.8467 203 -40.4660 204 -40.4660 205 -42.5112 206 -42.5112 207 -40.2934 208 -40.2934 209 -42.2497 210 -42.2497 211 -40.8052 212 -40.8052 213 -43.7566 214 -43.7566 215 -41.2500 216 -41.2500 217 -40.0149 218 -40.0149 219 -44.3117 220 -44.3117 221 -41.4763 222 -41.4763 223 -42.8911 224 -41.0044 225 -40.9769 226 -43.3794 227 -41.4319 228 -40.9379 229 -41.0005 230 -39.9767 231 -39.8536 232 -39.8536 233 -40.0618 234 -38.1055 235 -37.5260 236 -37.1486 237 -40.5373 238 -37.8945 239 -37.0223 240 -37.0223 241 -40.6055 242 -40.6055 243 -37.6188 244 -37.6188 245 -98.6528 246 -98.1108 247 -98.1235 248 -98.1235 249 -96.1273 250 -98.1492 251 -96.4890 252 -95.4444 253 -97.4505 254 -96.1887 255 -95.4785 256 -95.4785 257 -98.0700 258 -98.0700 259 -95.9474 260 -95.9474 E-fermi : -0.6826 XC(G=0): -5.2811 alpha+bet : -4.4302 Fermi energy: -0.6825642455 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7030 2.00000 2 -33.3190 2.00000 3 -33.3187 2.00000 4 -33.2492 2.00000 5 -32.7790 2.00000 6 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9.89019 4.07841 0.010236 -0.002154 -0.014637 7.73031 6.16541 4.07841 0.010236 0.002154 -0.014637 2.55471 13.70717 6.35043 -0.021632 -0.014275 0.038451 2.55471 2.34843 6.35043 -0.021632 0.014275 0.038451 1.21285 14.33662 6.89516 0.020927 -0.015643 0.005578 1.21285 1.71898 6.89516 0.020927 0.015643 0.005578 7.74016 10.23351 6.93926 0.016261 0.041632 0.033628 7.74016 5.82209 6.93926 0.016261 -0.041632 0.033628 6.25258 9.68559 6.86368 0.021915 0.008843 -0.001066 6.25258 6.37001 6.86368 0.021915 -0.008843 -0.001066 0.73511 10.04600 3.98093 0.020214 -0.009842 -0.011846 0.73511 6.00960 3.98093 0.020214 0.009842 -0.011846 1.31340 11.17389 4.90768 0.018589 0.010674 0.036971 1.31340 4.88171 4.90768 0.018589 -0.010674 0.036971 2.54804 8.02780 1.80262 -0.036276 0.000000 -0.031492 3.87329 8.02780 0.93187 0.051622 0.000000 -0.056456 0.27886 0.00000 15.92237 -0.001240 0.000000 0.018220 5.48049 8.02780 9.83127 0.001370 0.000000 -0.026697 9.15850 0.00000 17.31790 -0.008928 0.000000 0.022242 6.38577 8.02780 8.56881 0.002583 0.000000 0.004342 6.28882 0.00000 6.29230 0.025828 0.000000 0.010988 1.10688 0.00000 9.65716 -0.005362 0.000000 -0.006797 5.00387 8.02780 16.19799 0.017983 0.000000 0.046364 9.09254 8.02780 19.74644 0.011020 0.000000 0.011681 5.74607 0.00000 7.74743 0.039311 0.000000 0.017250 1.61280 0.00000 8.16872 -0.000020 0.000000 -0.005740 4.44940 8.02780 17.66401 0.031219 0.000000 0.045297 0.35405 8.02780 18.44346 0.030108 0.000000 -0.024894 5.64130 2.48224 12.86410 0.014069 0.023341 0.023227 5.64130 13.57336 12.86410 0.014069 -0.023341 0.023227 1.51694 2.62713 2.66658 -0.047587 0.006971 -0.041974 1.51694 13.42847 2.66658 -0.047587 -0.006971 -0.041974 0.29162 10.40708 12.77214 -0.022893 0.008558 -0.020417 0.29162 5.64852 12.77214 -0.022893 -0.008558 -0.020417 6.43803 1.91945 14.11340 -0.003467 0.020291 0.028423 6.43803 14.13615 14.11340 -0.003467 -0.020291 0.028423 0.55481 2.14556 1.52701 -0.014284 0.018721 0.019049 0.55481 13.91004 1.52701 -0.014284 -0.018721 0.019049 8.95259 9.95004 11.57057 0.010190 0.016155 0.014467 8.95259 6.10556 11.57057 0.010190 -0.016155 0.014467 1.32394 5.87511 16.27914 -0.018313 0.000848 0.011230 1.32394 10.18049 16.27914 -0.018313 -0.000848 0.011230 4.71402 13.88610 9.48078 0.012619 0.023395 -0.002549 4.71402 2.16950 9.48078 0.012619 -0.023395 -0.002549 9.58231 6.35953 16.91408 0.015525 0.012601 0.024981 9.58231 9.69607 16.91408 0.015525 -0.012601 0.024981 6.08180 14.29998 8.87885 -0.006393 -0.002206 0.000616 6.08180 1.75562 8.87885 -0.006393 0.002206 0.000616 6.53058 2.11544 16.75604 -0.019121 0.019902 0.038241 6.53058 13.94016 16.75604 -0.019121 -0.019902 0.038241 9.22691 10.22170 9.09442 0.003662 -0.023756 0.022273 9.22691 5.83390 9.09442 0.003662 0.023756 0.022273 5.00979 1.66102 16.72343 0.030990 0.003971 0.020316 5.00979 14.39458 16.72343 0.030990 -0.003971 0.020316 1.10124 9.75660 8.86481 0.001498 0.019469 0.001858 1.10124 6.29900 8.86481 0.001498 -0.019469 0.001858 9.28612 2.03616 13.85290 -0.004143 0.011877 0.018490 9.28612 14.01944 13.85290 -0.004143 -0.011877 0.018490 7.37802 2.10366 1.73587 -0.037446 0.012943 -0.010649 7.37802 13.95194 1.73587 -0.037446 -0.012943 -0.010649 6.23625 10.06098 11.95034 -0.008788 0.000661 -0.007186 6.23625 5.99462 11.95034 -0.008788 -0.000661 -0.007186 0.08704 3.17496 14.85647 -0.015081 0.018810 -0.014294 0.08704 12.88064 14.85647 -0.015081 -0.018810 -0.014294 7.04470 3.59788 1.24082 -0.042762 -0.009070 0.025229 7.04470 12.45772 1.24082 -0.042762 0.009070 0.025229 5.99146 11.27777 11.01476 -0.011635 0.006179 -0.022069 5.99146 4.77783 11.01476 -0.011635 -0.006179 -0.022069 5.91973 0.00000 3.82825 -0.028085 0.000000 -0.014917 1.25389 0.00000 11.88935 -0.009342 0.000000 0.013786 4.69605 8.02780 13.69335 0.003483 0.000000 -0.025701 4.56791 0.00000 4.65639 0.007610 0.000000 -0.003869 2.69102 0.00000 11.12243 -0.013052 0.000000 0.000931 3.33808 8.02780 14.52613 -0.014725 0.000000 0.021997 8.06253 8.02780 1.72859 -0.036761 0.000000 0.003417 4.57281 8.02780 4.09538 -0.001115 0.000000 0.001593 5.63570 13.02870 4.30563 -0.006379 -0.001893 -0.010319 5.63570 3.02690 4.30563 -0.006379 0.001893 -0.010319 0.14091 0.00000 4.20712 -0.017081 0.000000 -0.037303 7.09472 0.00000 11.86145 0.006067 0.000000 -0.005538 8.44484 8.02780 14.17668 0.016178 0.000000 -0.001116 3.42554 0.00000 14.10097 0.019385 0.000000 0.000400 3.57740 0.00000 1.42651 -0.014431 0.000000 -0.017343 2.42774 8.02780 11.70122 -0.013265 0.000000 0.022385 4.43578 4.97866 14.16528 -0.023447 0.000019 0.000553 4.43578 11.07694 14.16528 -0.023447 -0.000019 0.000553 2.78166 5.16193 2.01084 0.005158 -0.009157 0.018987 2.78166 10.89367 2.01084 0.005158 0.009157 0.018987 1.62081 12.89074 12.00203 0.009917 -0.024067 0.003107 1.62081 3.16486 12.00203 0.009917 0.024067 0.003107 1.28345 8.02780 3.45496 -0.004372 0.000000 0.013710 7.55487 8.02780 4.96294 0.020259 0.000000 0.008259 2.83551 14.16695 3.85624 -0.003324 -0.004159 -0.002320 2.83551 1.88865 3.85624 -0.003324 0.004159 -0.002320 0.22459 0.00000 13.53112 -0.006617 0.000000 -0.004816 6.66342 0.00000 1.94697 0.002558 0.000000 -0.002016 5.68294 8.02780 11.86566 0.003693 0.000000 0.014714 6.45950 0.00000 14.90601 0.004097 0.000000 0.007563 0.58922 0.00000 1.07755 -0.005284 0.000000 0.007846 9.03358 8.02780 10.44067 0.005365 0.000000 0.022580 1.56581 6.22352 14.05886 -0.014703 -0.009010 -0.024398 1.56581 9.83208 14.05886 -0.014703 0.009010 -0.024398 5.68230 5.96159 1.41094 0.003245 -0.010943 -0.012916 5.68230 10.09401 1.41094 0.003245 0.010943 -0.012916 4.39571 14.25832 11.43610 0.005431 0.005426 -0.025518 4.39571 1.79728 11.43610 0.005431 -0.005426 -0.025518 ----------------------------------------------------------------------------------- total drift: -0.087907 0.000000 -0.183282 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.6787529377 eV energy without entropy= -1366.6412682541 energy(sigma->0) = -1366.66001060 d Force = 0.6694390E-02[ 0.516E-02, 0.823E-02] d Energy = 0.6697663E-02-0.327E-05 d Force = 0.1038003E+03[ 0.104E+03, 0.104E+03] d Ewald = 0.1038003E+03-0.171E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006698 1 .order -0.006694 -0.008233 -0.005156 (g-gl).g = 0.317E-01 g.g = 0.291E-01 gl.gl = 0.494E-01 g(Force) = 0.291E-01 g(Stress)= 0.000E+00 ortho = 0.104E-02 gamma = 0.64147 trial = 0.27636 opt step = 0.73943 (harmonic = 0.73943) maximal distance =0.00948167 next E = -1366.683069 (d E = -0.01101) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1222091E-03 (-0.3774410E+00) number of electron 1120.0000022 magnetization augmentation part 69.9409838 magnetization free energy = -0.134462281700E+04 energy without entropy= -0.134458471542E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.9904783E-02 (-0.1071895E-01) number of electron 1120.0000023 magnetization augmentation part 69.9737596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8146 0.8146 free energy = -0.134463272178E+04 energy without entropy= -0.134460031227E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1311728E-01 (-0.1137266E-01) number of electron 1120.0000022 magnetization augmentation part 69.7957412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5623 0.9813 0.1433 free energy = -0.134464583906E+04 energy without entropy= -0.134459517693E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1444192E-01 (-0.9349531E-02) number of electron 1120.0000023 magnetization augmentation part 69.9703806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7374 1.1965 0.8905 0.1251 free energy = -0.134463139714E+04 energy without entropy= -0.134459884156E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.6839013E-03 (-0.1031014E-02) number of electron 1120.0000023 magnetization augmentation part 69.9292237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8029 1.8165 0.9888 0.1231 0.2831 free energy = -0.134463208104E+04 energy without entropy= -0.134459156421E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.9556376E-03 (-0.1190530E-02) number of electron 1120.0000023 magnetization augmentation part 69.9468117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8667 2.0961 0.9287 0.9287 0.1231 0.2572 free energy = -0.134463112540E+04 energy without entropy= -0.134459392692E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.7245326E-05 (-0.4447962E-04) number of electron 1120.0000023 magnetization augmentation part 69.9468117 magnetization free energy = -0.134463113265E+04 energy without entropy= -0.134459375387E+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 -40.1561 2 -40.1347 3 -39.8918 4 -39.8918 5 -44.3031 6 -44.3031 7 -42.9046 8 -42.9046 9 -42.8165 10 -42.9349 11 -41.4255 12 -41.4255 13 -39.9175 14 -39.9175 15 -42.8093 16 -42.8093 17 -94.9294 18 -94.9294 19 -94.9177 20 -94.9177 21 -99.5379 22 -99.5379 23 -99.1427 24 -99.1427 25 -96.5515 26 -96.5515 27 -98.3900 28 -98.3900 29 -96.3108 30 -96.3108 31 -98.1730 32 -98.1730 33 -74.7408 34 -74.7408 35 -74.7239 36 -74.7239 37 -74.6727 38 -74.6727 39 -74.8385 40 -74.8385 41 -74.8595 42 -74.8595 43 -74.6593 44 -74.6593 45 -74.1103 46 -74.1103 47 -74.0927 48 -74.0927 49 -76.3361 50 -75.9452 51 -75.9452 52 -75.9969 53 -75.9969 54 -78.6916 55 -78.6916 56 -79.0070 57 -79.0070 58 -78.9666 59 -78.9666 60 -79.1838 61 -79.1838 62 -78.7807 63 -78.7807 64 -78.7978 65 -78.7978 66 -79.3595 67 -79.3595 68 -78.5859 69 -78.5859 70 -79.3802 71 -80.2151 72 -80.2151 73 -79.2161 74 -79.2161 75 -79.4562 76 -79.4562 77 -79.9835 78 -79.9835 79 -79.3553 80 -75.8189 81 -75.8189 82 -77.8057 83 -77.8057 84 -75.9899 85 -75.9899 86 -77.9675 87 -77.9675 88 -75.9999 89 -75.9999 90 -77.9642 91 -77.9642 92 -76.1946 93 -76.1946 94 -78.1191 95 -78.1191 96 -75.9455 97 -75.9455 98 -77.9751 99 -77.9751 100 -75.9748 101 -75.9748 102 -77.8959 103 -77.8959 104 -76.3400 105 -76.3400 106 -77.7623 107 -77.7623 108 -75.7784 109 -75.7784 110 -77.3685 111 -77.3685 112 -76.6784 113 -78.5490 114 -78.8509 115 -78.1933 116 -76.2442 117 -76.4764 118 -77.4468 119 -77.4468 120 -80.1923 121 -80.1923 122 -77.6329 123 -77.6329 124 -76.2732 125 -76.2732 126 -78.2144 127 -78.2144 128 -76.6515 129 -76.6515 130 -78.9238 131 -78.9238 132 -77.1804 133 -77.1804 134 -80.6490 135 -80.6490 136 -77.8063 137 -77.8063 138 -79.5442 139 -77.8107 140 -77.2305 141 -40.1653 142 -40.2997 143 -39.5943 144 -39.5943 145 -39.1873 146 -39.1873 147 -39.6224 148 -39.6224 149 -39.1832 150 -39.1832 151 -43.2998 152 -43.1424 153 -43.1646 154 -43.1646 155 -43.4336 156 -43.4336 157 -42.9686 158 -42.9686 159 -42.8098 160 -42.8098 161 -43.2623 162 -43.2623 163 -43.1205 164 -43.1205 165 -43.5778 166 -43.5778 167 -42.7965 168 -42.7965 169 -43.1715 170 -43.1797 171 -40.5213 172 -41.5644 173 -40.5019 174 -42.6012 175 -42.3751 176 -40.7207 177 -39.8470 178 -40.3030 179 -42.7857 180 -42.5299 181 -40.1988 182 -40.3763 183 -40.8228 184 -40.8228 185 -43.1276 186 -43.1276 187 -40.5581 188 -40.5581 189 -40.7372 190 -40.7372 191 -43.3210 192 -43.3210 193 -41.3281 194 -41.3281 195 -39.9532 196 -39.9532 197 -41.2009 198 -41.2009 199 -39.8691 200 -39.8691 201 -41.8518 202 -41.8518 203 -40.4757 204 -40.4757 205 -42.5201 206 -42.5201 207 -40.3036 208 -40.3036 209 -42.2652 210 -42.2652 211 -40.8124 212 -40.8124 213 -43.7393 214 -43.7393 215 -41.2576 216 -41.2576 217 -40.0141 218 -40.0141 219 -44.2941 220 -44.2941 221 -41.4744 222 -41.4744 223 -42.8992 224 -40.9993 225 -40.9770 226 -43.3887 227 -41.4359 228 -40.9388 229 -40.9991 230 -39.9756 231 -39.8507 232 -39.8507 233 -40.0602 234 -38.1114 235 -37.5369 236 -37.1546 237 -40.5325 238 -37.8948 239 -37.0287 240 -37.0287 241 -40.6012 242 -40.6012 243 -37.6227 244 -37.6227 245 -98.6519 246 -98.1109 247 -98.1200 248 -98.1200 249 -96.1323 250 -98.1428 251 -96.4934 252 -95.4508 253 -97.4454 254 -96.1904 255 -95.4866 256 -95.4866 257 -98.0685 258 -98.0685 259 -95.9527 260 -95.9527 E-fermi : -0.6794 XC(G=0): -5.2826 alpha+bet : -4.4302 Fermi energy: -0.6793659089 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7016 2.00000 2 -33.3148 2.00000 3 -33.3145 2.00000 4 -33.2444 2.00000 5 -32.7773 2.00000 6 -32.7035 2.00000 7 -32.5860 2.00000 8 -32.5858 2.00000 9 -30.8321 2.00000 10 -30.6302 2.00000 11 -30.3519 2.00000 12 -30.3518 2.00000 13 -30.2601 2.00000 14 -29.8927 2.00000 15 -29.7646 2.00000 16 -29.7644 2.00000 17 -27.9995 2.00000 18 -27.9926 2.00000 19 -27.4946 2.00000 20 -27.4894 2.00000 21 -26.7881 2.00000 22 -26.7825 2.00000 23 -26.5831 2.00000 24 -26.5779 2.00000 25 -25.2011 2.00000 26 -25.1998 2.00000 27 -24.9272 2.00000 28 -24.9205 2.00000 29 -24.7737 2.00000 30 -24.7705 2.00000 31 -24.7165 2.00000 32 -24.7142 2.00000 33 -24.6521 2.00000 34 -24.6473 2.00000 35 -24.5555 2.00000 36 -24.5522 2.00000 37 -24.2322 2.00000 38 -24.1521 2.00000 39 -24.1380 2.00000 40 -24.1105 2.00000 41 -24.0622 2.00000 42 -24.0298 2.00000 43 -24.0189 2.00000 44 -23.8204 2.00000 45 -23.7955 2.00000 46 -23.7755 2.00000 47 -23.7616 2.00000 48 -23.6973 2.00000 49 -23.6550 2.00000 50 -23.5960 2.00000 51 -23.5794 2.00000 52 -23.5424 2.00000 53 -23.3877 2.00000 54 -23.3445 2.00000 55 -23.3412 2.00000 56 -23.3381 2.00000 57 -23.3098 2.00000 58 -23.3037 2.00000 59 -23.3026 2.00000 60 -23.3025 2.00000 61 -23.1922 2.00000 62 -23.1588 2.00000 63 -23.1587 2.00000 64 -22.9871 2.00000 65 -22.9505 2.00000 66 -22.9267 2.00000 67 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13.70592 6.34949 -0.019912 -0.017510 0.043725 2.55549 2.34968 6.34949 -0.019912 0.017510 0.043725 1.21211 14.33549 6.89121 0.071555 -0.042783 0.029640 1.21211 1.72011 6.89121 0.071555 0.042783 0.029640 7.74384 10.23686 6.94274 0.018582 0.037306 0.027507 7.74384 5.81874 6.94274 0.018582 -0.037306 0.027507 6.25669 9.68567 6.86219 0.038031 0.018303 0.002721 6.25669 6.36993 6.86219 0.038031 -0.018303 0.002721 0.73749 10.04657 3.98121 0.010353 -0.029119 -0.027071 0.73749 6.00903 3.98121 0.010353 0.029119 -0.027071 1.31185 11.17355 4.90599 0.034616 0.034732 0.064155 1.31185 4.88205 4.90599 0.034616 -0.034732 0.064155 2.54614 8.02780 1.79702 -0.028340 0.000000 0.001233 3.87532 8.02780 0.92691 -0.031070 0.000000 -0.044221 0.27676 0.00000 15.92518 -0.002608 0.000000 -0.023424 5.48045 8.02780 9.83062 -0.002625 0.000000 -0.031580 9.15899 0.00000 17.32108 0.001403 0.000000 0.020154 6.38623 8.02780 8.56852 -0.031642 0.000000 0.010416 6.29063 0.00000 6.29255 0.018223 0.000000 -0.014540 1.10699 0.00000 9.65809 -0.017375 0.000000 -0.043322 5.00401 8.02780 16.20110 0.006898 0.000000 0.034539 9.08919 8.02780 19.75014 0.021288 0.000000 0.067200 5.74771 0.00000 7.74733 0.050325 0.000000 0.009021 1.61467 0.00000 8.16930 -0.039879 0.000000 0.011152 4.44946 8.02780 17.66685 -0.027547 0.000000 0.075430 0.35467 8.02780 18.44844 -0.040664 0.000000 0.006631 5.64085 2.48384 12.86551 0.015537 0.022099 0.023371 5.64085 13.57176 12.86551 0.015537 -0.022099 0.023371 1.51478 2.62538 2.66390 -0.043805 0.015098 -0.034076 1.51478 13.43022 2.66390 -0.043805 -0.015098 -0.034076 0.29032 10.40616 12.77192 -0.010008 0.001977 -0.011295 0.29032 5.64944 12.77192 -0.010008 -0.001977 -0.011295 6.43719 1.92105 14.11528 -0.003591 0.025769 0.022235 6.43719 14.13455 14.11528 -0.003591 -0.025769 0.022235 0.55218 2.14750 1.52417 -0.016817 0.031884 0.025361 0.55218 13.90810 1.52417 -0.016817 -0.031884 0.025361 8.95042 9.94981 11.57150 0.003896 -0.010946 -0.005042 8.95042 6.10579 11.57150 0.003896 0.010946 -0.005042 1.32292 5.87859 16.27912 -0.034313 0.001379 0.054604 1.32292 10.17701 16.27912 -0.034313 -0.001379 0.054604 4.71498 13.88562 9.48068 0.007585 0.022148 -0.007284 4.71498 2.16998 9.48068 0.007585 -0.022148 -0.007284 9.58216 6.36181 16.91600 0.032601 0.002244 0.040150 9.58216 9.69379 16.91600 0.032601 -0.002244 0.040150 6.08185 14.30005 8.87929 -0.006804 -0.005425 -0.008523 6.08185 1.75555 8.87929 -0.006804 0.005425 -0.008523 6.53349 2.11386 16.75856 -0.002395 0.021045 0.031425 6.53349 13.94174 16.75856 -0.002395 -0.021045 0.031425 9.22856 10.22109 9.09543 -0.014713 -0.025566 0.036756 9.22856 5.83451 9.09543 -0.014713 0.025566 0.036756 5.01333 1.66059 16.72329 0.020491 -0.003169 0.016126 5.01333 14.39501 16.72329 0.020491 0.003169 0.016126 1.10189 9.75813 8.86347 0.038536 -0.010152 0.021401 1.10189 6.29747 8.86347 0.038536 0.010152 0.021401 9.28654 2.03759 13.85435 -0.006469 0.016108 0.013578 9.28654 14.01801 13.85435 -0.006469 -0.016108 0.013578 7.37428 2.10479 1.73286 -0.024909 0.052016 0.009319 7.37428 13.95081 1.73286 -0.024909 -0.052016 0.009319 6.23500 10.06048 11.95072 -0.011641 -0.011091 -0.009969 6.23500 5.99512 11.95072 -0.011641 0.011091 -0.009969 0.08725 3.17603 14.85785 -0.023138 0.022415 -0.031212 0.08725 12.87957 14.85785 -0.023138 -0.022415 -0.031212 7.03431 3.60019 1.24676 -0.025056 -0.010802 0.043116 7.03431 12.45541 1.24676 -0.025056 0.010802 0.043116 5.98953 11.27896 11.01583 0.003416 -0.010131 0.018057 5.98953 4.77664 11.01583 0.003416 0.010131 0.018057 5.91884 0.00000 3.82812 -0.012064 0.000000 -0.043282 1.25368 0.00000 11.89085 -0.006199 0.000000 -0.002595 4.69651 8.02780 13.69539 -0.003048 0.000000 -0.007020 4.56918 0.00000 4.65563 -0.032655 0.000000 -0.003168 2.69101 0.00000 11.12474 -0.007938 0.000000 -0.005524 3.33828 8.02780 14.52811 0.007452 0.000000 0.025044 8.05984 8.02780 1.72460 -0.034095 0.000000 0.003543 4.57044 8.02780 4.09473 0.002739 0.000000 0.005830 5.63560 13.02955 4.30434 -0.003918 -0.001910 -0.004894 5.63560 3.02605 4.30434 -0.003918 0.001910 -0.004894 0.14053 0.00000 4.20455 -0.017561 0.000000 -0.038143 7.09470 0.00000 11.86175 0.007832 0.000000 -0.006178 8.44462 8.02780 14.17762 0.016682 0.000000 -0.000445 3.42554 0.00000 14.10033 0.018396 0.000000 0.007085 3.57502 0.00000 1.42132 -0.021911 0.000000 -0.008149 2.42715 8.02780 11.70053 -0.011894 0.000000 0.017530 4.43534 4.97995 14.16685 -0.022736 0.001773 0.001306 4.43534 11.07565 14.16685 -0.022736 -0.001773 0.001306 2.78077 5.16112 2.01147 0.009326 -0.008187 0.013501 2.78077 10.89448 2.01147 0.009326 0.008187 0.013501 1.62100 12.88899 12.00346 0.010534 -0.024472 -0.002386 1.62100 3.16661 12.00346 0.010534 0.024472 -0.002386 1.28303 8.02780 3.45046 -0.007639 0.000000 0.016794 7.55390 8.02780 4.96182 0.020777 0.000000 0.004292 2.83626 14.16641 3.85273 -0.006818 -0.001915 -0.002976 2.83626 1.88919 3.85273 -0.006818 0.001915 -0.002976 0.22498 0.00000 13.53095 -0.010932 0.000000 0.000146 6.65862 0.00000 1.94392 0.005573 0.000000 -0.002732 5.68182 8.02780 11.86614 0.005232 0.000000 0.014685 6.45823 0.00000 14.90703 0.005872 0.000000 0.004141 0.58524 0.00000 1.07479 -0.002862 0.000000 0.010831 9.03300 8.02780 10.43853 0.003012 0.000000 0.025656 1.56486 6.22359 14.05764 -0.012054 -0.008381 -0.016749 1.56486 9.83201 14.05764 -0.012054 0.008381 -0.016749 5.68268 5.95986 1.40804 -0.003302 -0.011544 -0.015548 5.68268 10.09574 1.40804 -0.003302 0.011544 -0.015548 4.39592 14.25791 11.43601 0.008467 0.004329 -0.025509 4.39592 1.79769 11.43601 0.008467 -0.004329 -0.025509 ----------------------------------------------------------------------------------- total drift: -0.112211 0.000000 -0.215722 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.6831902976 eV energy without entropy= -1366.6458115232 energy(sigma->0) = -1366.66450091 d Force = 0.4351918E-02[ 0.646E-04, 0.864E-02] d Energy = 0.4437360E-02-0.854E-04 d Force = 0.1739048E+03[ 0.174E+03, 0.174E+03] d Ewald = 0.1739049E+03-0.845E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5773280E-02 (-0.1182107E+00) number of electron 1120.0000017 magnetization augmentation part 69.9510594 magnetization free energy = -0.134463689868E+04 energy without entropy= -0.134460004680E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2991132E-02 (-0.3227844E-02) number of electron 1120.0000017 magnetization augmentation part 69.9317077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7275 0.7275 free energy = -0.134463988981E+04 energy without entropy= -0.134459956018E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.2822728E-02 (-0.8109182E-03) number of electron 1120.0000018 magnetization augmentation part 70.0083455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5237 0.8888 0.1587 free energy = -0.134464271254E+04 energy without entropy= -0.134461804955E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.3043638E-02 (-0.8622892E-04) number of electron 1120.0000017 magnetization augmentation part 69.9425621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4992 0.9464 0.3988 0.1525 free energy = -0.134463966890E+04 energy without entropy= -0.134460136903E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.1349451E-03 (-0.4372691E-03) number of electron 1120.0000017 magnetization augmentation part 69.9533444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7852 1.7296 0.9831 0.2812 0.1470 free energy = -0.134463953396E+04 energy without entropy= -0.134460303510E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.2330220E-04 (-0.3852685E-04) number of electron 1120.0000017 magnetization augmentation part 69.9533444 magnetization free energy = -0.134463951066E+04 energy without entropy= -0.134460127698E+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 -40.1529 2 -40.1260 3 -39.8920 4 -39.8920 5 -44.3036 6 -44.3036 7 -42.9048 8 -42.9048 9 -42.8220 10 -42.9362 11 -41.4287 12 -41.4287 13 -39.9188 14 -39.9188 15 -42.8070 16 -42.8070 17 -94.9294 18 -94.9294 19 -94.9125 20 -94.9125 21 -99.5385 22 -99.5385 23 -99.1433 24 -99.1433 25 -96.5504 26 -96.5504 27 -98.3943 28 -98.3943 29 -96.3076 30 -96.3076 31 -98.1735 32 -98.1735 33 -74.7342 34 -74.7342 35 -74.7313 36 -74.7313 37 -74.6773 38 -74.6773 39 -74.8352 40 -74.8352 41 -74.8407 42 -74.8407 43 -74.6518 44 -74.6518 45 -74.1088 46 -74.1088 47 -74.0901 48 -74.0901 49 -76.3317 50 -75.9462 51 -75.9462 52 -75.9967 53 -75.9967 54 -78.6892 55 -78.6892 56 -79.0048 57 -79.0048 58 -78.9713 59 -78.9713 60 -79.1831 61 -79.1831 62 -78.7818 63 -78.7818 64 -78.7970 65 -78.7970 66 -79.3572 67 -79.3572 68 -78.5914 69 -78.5914 70 -79.3788 71 -80.2201 72 -80.2201 73 -79.2184 74 -79.2184 75 -79.4553 76 -79.4553 77 -79.9871 78 -79.9871 79 -79.3540 80 -75.8143 81 -75.8143 82 -77.8059 83 -77.8059 84 -75.9934 85 -75.9934 86 -77.9672 87 -77.9672 88 -76.0017 89 -76.0017 90 -77.9640 91 -77.9640 92 -76.1927 93 -76.1927 94 -78.1295 95 -78.1295 96 -75.9420 97 -75.9420 98 -77.9776 99 -77.9776 100 -75.9698 101 -75.9698 102 -77.8909 103 -77.8909 104 -76.3364 105 -76.3364 106 -77.7654 107 -77.7654 108 -75.7829 109 -75.7829 110 -77.3755 111 -77.3755 112 -76.6742 113 -78.5531 114 -78.8574 115 -78.1935 116 -76.2448 117 -76.4729 118 -77.4504 119 -77.4504 120 -80.1969 121 -80.1969 122 -77.6368 123 -77.6368 124 -76.2752 125 -76.2752 126 -78.2192 127 -78.2192 128 -76.6534 129 -76.6534 130 -78.9225 131 -78.9225 132 -77.1837 133 -77.1837 134 -80.6503 135 -80.6503 136 -77.8066 137 -77.8066 138 -79.5449 139 -77.8083 140 -77.2300 141 -40.1545 142 -40.2984 143 -39.5912 144 -39.5912 145 -39.1930 146 -39.1930 147 -39.6161 148 -39.6161 149 -39.1825 150 -39.1825 151 -43.3038 152 -43.1358 153 -43.1698 154 -43.1698 155 -43.4395 156 -43.4395 157 -42.9749 158 -42.9749 159 -42.8195 160 -42.8195 161 -43.2609 162 -43.2609 163 -43.1270 164 -43.1270 165 -43.5799 166 -43.5799 167 -42.7886 168 -42.7886 169 -43.1714 170 -43.1792 171 -40.5129 172 -41.5710 173 -40.4966 174 -42.6079 175 -42.3819 176 -40.7211 177 -39.8563 178 -40.2955 179 -42.7982 180 -42.5302 181 -40.1949 182 -40.3687 183 -40.8296 184 -40.8296 185 -43.1396 186 -43.1396 187 -40.5683 188 -40.5683 189 -40.7425 190 -40.7425 191 -43.3289 192 -43.3289 193 -41.3336 194 -41.3336 195 -39.9575 196 -39.9575 197 -41.2050 198 -41.2050 199 -39.8761 200 -39.8761 201 -41.8592 202 -41.8592 203 -40.4861 204 -40.4861 205 -42.5156 206 -42.5156 207 -40.3087 208 -40.3087 209 -42.2620 210 -42.2620 211 -40.8193 212 -40.8193 213 -43.7463 214 -43.7463 215 -41.2582 216 -41.2582 217 -40.0190 218 -40.0190 219 -44.2931 220 -44.2931 221 -41.4746 222 -41.4746 223 -42.8996 224 -40.9941 225 -40.9702 226 -43.3877 227 -41.4352 228 -40.9384 229 -41.0023 230 -39.9797 231 -39.8524 232 -39.8524 233 -40.0591 234 -38.1142 235 -37.5386 236 -37.1568 237 -40.5321 238 -37.8965 239 -37.0309 240 -37.0309 241 -40.6027 242 -40.6027 243 -37.6246 244 -37.6246 245 -98.6554 246 -98.1110 247 -98.1181 248 -98.1181 249 -96.1317 250 -98.1400 251 -96.4947 252 -95.4508 253 -97.4435 254 -96.1924 255 -95.4881 256 -95.4881 257 -98.0737 258 -98.0737 259 -95.9538 260 -95.9538 E-fermi : -0.6785 XC(G=0): -5.2811 alpha+bet : -4.4302 Fermi energy: -0.6785451824 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7048 2.00000 2 -33.3163 2.00000 3 -33.3161 2.00000 4 -33.2439 2.00000 5 -32.7762 2.00000 6 -32.7075 2.00000 7 -32.5877 2.00000 8 -32.5875 2.00000 9 -30.8348 2.00000 10 -30.6319 2.00000 11 -30.3538 2.00000 12 -30.3538 2.00000 13 -30.2619 2.00000 14 -29.8948 2.00000 15 -29.7667 2.00000 16 -29.7665 2.00000 17 -27.9983 2.00000 18 -27.9913 2.00000 19 -27.4966 2.00000 20 -27.4915 2.00000 21 -26.7890 2.00000 22 -26.7833 2.00000 23 -26.5854 2.00000 24 -26.5802 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7.74601 5.81658 6.94488 0.015480 -0.033868 0.025009 6.25927 9.68589 6.86140 0.032360 0.005509 -0.008869 6.25927 6.36971 6.86140 0.032360 -0.005509 -0.008869 0.73888 10.04661 3.98111 0.003363 -0.025206 -0.037040 0.73888 6.00899 3.98111 0.003363 0.025206 -0.037040 1.31132 11.17369 4.90567 0.015649 0.040065 0.031276 1.31132 4.88191 4.90567 0.015649 -0.040065 0.031276 2.54485 8.02780 1.79399 -0.015717 0.000000 0.003183 3.87613 8.02780 0.92382 -0.039838 0.000000 -0.032714 0.27560 0.00000 15.92649 0.005636 0.000000 -0.001034 5.48040 8.02780 9.82998 -0.002879 0.000000 -0.023879 9.15927 0.00000 17.32299 0.010309 0.000000 0.021498 6.38619 8.02780 8.56846 -0.016909 0.000000 0.005138 6.29178 0.00000 6.29255 0.014225 0.000000 -0.018328 1.10688 0.00000 9.65820 -0.014803 0.000000 -0.043454 5.00415 8.02780 16.20311 -0.005226 0.000000 0.005470 9.08757 8.02780 19.75276 0.022681 0.000000 0.048304 5.74905 0.00000 7.74736 0.025379 0.000000 0.019892 1.61531 0.00000 8.16973 -0.035775 0.000000 0.006486 4.44924 8.02780 17.66908 -0.010355 0.000000 0.059637 0.35464 8.02780 18.45120 -0.052412 0.000000 0.013583 5.64076 2.48490 12.86649 0.008998 0.016392 0.016573 5.64076 13.57070 12.86649 0.008998 -0.016392 0.016573 1.51321 2.62457 2.66213 -0.022622 0.009282 -0.015274 1.51321 13.43103 2.66213 -0.022622 -0.009282 -0.015274 0.28952 10.40568 12.77169 0.004803 -0.005760 0.002315 0.28952 5.64992 12.77169 0.004803 0.005760 0.002315 6.43670 1.92215 14.11651 -0.003627 0.018854 0.023757 6.43670 14.13345 14.11651 -0.003627 -0.018854 0.023757 0.55060 2.14885 1.52287 -0.021136 0.021706 0.018052 0.55060 13.90675 1.52287 -0.021136 -0.021706 0.018052 8.94928 9.94958 11.57195 0.003722 -0.014561 -0.008212 8.94928 6.10602 11.57195 0.003722 0.014561 -0.008212 1.32205 5.88049 16.27960 -0.026969 -0.000031 0.045912 1.32205 10.17511 16.27960 -0.026969 0.000031 0.045912 4.71557 13.88556 9.48056 0.001174 0.020086 -0.003510 4.71557 2.17004 9.48056 0.001174 -0.020086 -0.003510 9.58237 6.36306 16.91741 0.015630 0.010793 0.037810 9.58237 9.69254 16.91741 0.015630 -0.010793 0.037810 6.08182 14.30004 8.87946 -0.004463 -0.005300 -0.011510 6.08182 1.75556 8.87946 -0.004463 0.005300 -0.011510 6.53505 2.11319 16.76021 0.025081 0.018541 0.015276 6.53505 13.94241 16.76021 0.025081 -0.018541 0.015276 9.22933 10.22052 9.09631 -0.008565 -0.022859 0.027391 9.22933 5.83508 9.09631 -0.008565 0.022859 0.027391 5.01544 1.66032 16.72335 0.011902 -0.010565 0.009722 5.01544 14.39528 16.72335 0.011902 0.010565 0.009722 1.10260 9.75886 8.86294 0.033939 -0.006764 0.014374 1.10260 6.29674 8.86294 0.033939 0.006764 0.014374 9.28672 2.03851 13.85525 -0.005384 0.000469 0.011427 9.28672 14.01709 13.85525 -0.005384 -0.000469 0.011427 7.37203 2.10588 1.73131 -0.025437 0.028854 0.008059 7.37203 13.94972 1.73131 -0.025437 -0.028854 0.008059 6.23421 10.06011 11.95083 -0.012241 -0.011151 -0.011948 6.23421 5.99549 11.95083 -0.012241 0.011151 -0.011948 0.08715 3.17682 14.85831 -0.015747 0.024529 -0.019188 0.08715 12.87878 14.85831 -0.015747 -0.024529 -0.019188 7.02845 3.60134 1.25037 -0.022682 -0.007458 0.040297 7.02845 12.45426 1.25037 -0.022682 0.007458 0.040297 5.98852 11.27952 11.01657 0.002923 -0.013638 0.016134 5.98852 4.77608 11.01657 0.002923 0.013638 0.016134 5.91825 0.00000 3.82765 -0.006842 0.000000 -0.044466 1.25351 0.00000 11.89164 -0.003855 0.000000 -0.010302 4.69673 8.02780 13.69643 -0.011381 0.000000 0.015848 4.56957 0.00000 4.65518 -0.031154 0.000000 0.001414 2.69094 0.00000 11.12593 -0.006439 0.000000 -0.008456 3.33846 8.02780 14.52941 0.010507 0.000000 0.025852 8.05807 8.02780 1.72247 -0.033283 0.000000 -0.000984 4.56919 8.02780 4.09443 0.004650 0.000000 0.005550 5.63550 13.03000 4.30359 -0.003943 -0.000022 -0.005084 5.63550 3.02560 4.30359 -0.003943 0.000022 -0.005084 0.14016 0.00000 4.20281 -0.019683 0.000000 -0.033774 7.09476 0.00000 11.86186 0.007179 0.000000 -0.003907 8.44465 8.02780 14.17812 0.015771 0.000000 0.003071 3.42571 0.00000 14.10005 0.017266 0.000000 0.009955 3.57353 0.00000 1.41843 -0.024629 0.000000 -0.009928 2.42672 8.02780 11.70032 -0.012826 0.000000 0.017087 4.43489 4.98066 14.16772 -0.020261 0.003520 0.005105 4.43489 11.07494 14.16772 -0.020261 -0.003520 0.005105 2.78037 5.16060 2.01193 0.008559 -0.010475 0.011367 2.78037 10.89500 2.01193 0.008559 0.010475 0.011367 1.62120 12.88782 12.00421 0.010505 -0.022220 -0.005381 1.62120 3.16778 12.00421 0.010505 0.022220 -0.005381 1.28273 8.02780 3.44817 -0.007948 0.000000 0.017096 7.55356 8.02780 4.96126 0.019743 0.000000 0.001730 2.83661 14.16609 3.85080 -0.006422 -0.000090 -0.002492 2.83661 1.88951 3.85080 -0.006422 0.000090 -0.002492 0.22509 0.00000 13.53086 -0.012678 0.000000 0.002924 6.65607 0.00000 1.94224 0.005158 0.000000 -0.002176 5.68126 8.02780 11.86653 0.003734 0.000000 0.016408 6.45759 0.00000 14.90762 0.006271 0.000000 0.002518 0.58306 0.00000 1.07340 -0.001023 0.000000 0.011296 9.03272 8.02780 10.43761 0.002126 0.000000 0.025548 1.56424 6.22355 14.05682 -0.009926 -0.007580 -0.013473 1.56424 9.83205 14.05682 -0.009926 0.007580 -0.013473 5.68286 5.95882 1.40633 -0.005116 -0.012907 -0.015679 5.68286 10.09678 1.40633 -0.005116 0.012907 -0.015679 4.39611 14.25774 11.43573 0.009630 0.003564 -0.024776 4.39611 1.79786 11.43573 0.009630 -0.003564 -0.024776 ----------------------------------------------------------------------------------- total drift: -0.100575 0.000000 -0.191513 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.6895446663 eV energy without entropy= -1366.6513109882 energy(sigma->0) = -1366.67042783 d Force = 0.6262946E-02[ 0.509E-02, 0.744E-02] d Energy = 0.6354369E-02-0.914E-04 d Force = 0.9966076E+02[ 0.997E+02, 0.997E+02] d Ewald = 0.9966076E+02 0.141E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006354 1 .order -0.006263 -0.007437 -0.005089 (g-gl).g = 0.385E-01 g.g = 0.389E-01 gl.gl = 0.291E-01 g(Force) = 0.389E-01 g(Stress)= 0.000E+00 ortho = 0.140E-03 gamma = 1.32019 trial = 0.19016 opt step = 0.60218 (harmonic = 0.60218) maximal distance =0.01144677 next E = -1366.694966 (d E = -0.01178) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1574535E-02 (-0.5544670E+00) number of electron 1120.0000008 magnetization augmentation part 69.9603459 magnetization free energy = -0.134463795942E+04 energy without entropy= -0.134460175909E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1385398E-01 (-0.1489699E-01) number of electron 1120.0000008 magnetization augmentation part 69.9165200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7246 0.7246 free energy = -0.134465181340E+04 energy without entropy= -0.134460802942E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.1179569E-01 (-0.4104408E-02) number of electron 1120.0000008 magnetization augmentation part 70.0584395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5412 0.8908 0.1915 free energy = -0.134466360909E+04 energy without entropy= -0.134465191435E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1232527E-01 (-0.4006454E-03) number of electron 1120.0000008 magnetization augmentation part 69.9486364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4986 0.9511 0.3474 0.1974 free energy = -0.134465128382E+04 energy without entropy= -0.134461304983E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1124159E-02 (-0.2096007E-02) number of electron 1120.0000008 magnetization augmentation part 69.9716335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7597 1.5641 0.9893 0.3108 0.1746 free energy = -0.134465015966E+04 energy without entropy= -0.134461625161E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.2795686E-03 (-0.1676993E-03) number of electron 1120.0000008 magnetization augmentation part 69.9283133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8446 2.1608 0.9842 0.4536 0.4536 0.1707 free energy = -0.134465043923E+04 energy without entropy= -0.134460865357E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5366834E-03 (-0.3221167E-03) number of electron 1120.0000008 magnetization augmentation part 69.9594427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8671 2.2073 0.9625 0.9625 0.4497 0.4497 0.1706 free energy = -0.134464990255E+04 energy without entropy= -0.134461364638E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.1908047E-06 (-0.3078734E-04) number of electron 1120.0000008 magnetization augmentation part 69.9594427 magnetization free energy = -0.134464990236E+04 energy without entropy= -0.134461161051E+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 -40.1449 2 -40.1048 3 -39.8929 4 -39.8929 5 -44.3025 6 -44.3025 7 -42.9027 8 -42.9027 9 -42.8340 10 -42.9376 11 -41.4334 12 -41.4334 13 -39.9226 14 -39.9226 15 -42.7989 16 -42.7989 17 -94.9277 18 -94.9277 19 -94.9044 20 -94.9044 21 -99.5361 22 -99.5361 23 -99.1433 24 -99.1433 25 -96.5482 26 -96.5482 27 -98.4013 28 -98.4013 29 -96.3011 30 -96.3011 31 -98.1735 32 -98.1735 33 -74.7310 34 -74.7310 35 -74.7395 36 -74.7395 37 -74.6822 38 -74.6822 39 -74.8210 40 -74.8210 41 -74.8134 42 -74.8134 43 -74.6432 44 -74.6432 45 -74.1025 46 -74.1025 47 -74.1010 48 -74.1010 49 -76.3223 50 -75.9474 51 -75.9474 52 -75.9958 53 -75.9958 54 -78.6815 55 -78.6815 56 -78.9983 57 -78.9983 58 -78.9775 59 -78.9775 60 -79.1790 61 -79.1790 62 -78.7818 63 -78.7818 64 -78.7922 65 -78.7922 66 -79.3508 67 -79.3508 68 -78.6042 69 -78.6042 70 -79.3731 71 -80.2294 72 -80.2294 73 -79.2201 74 -79.2201 75 -79.4502 76 -79.4502 77 -79.9953 78 -79.9953 79 -79.3517 80 -75.8038 81 -75.8038 82 -77.8050 83 -77.8050 84 -75.9988 85 -75.9988 86 -77.9649 87 -77.9649 88 -76.0046 89 -76.0046 90 -77.9619 91 -77.9619 92 -76.1910 93 -76.1910 94 -78.1520 95 -78.1520 96 -75.9340 97 -75.9340 98 -77.9823 99 -77.9823 100 -75.9527 101 -75.9527 102 -77.8797 103 -77.8797 104 -76.3227 105 -76.3227 106 -77.7710 107 -77.7710 108 -75.7933 109 -75.7933 110 -77.3851 111 -77.3851 112 -76.6630 113 -78.5597 114 -78.8734 115 -78.1921 116 -76.2448 117 -76.4635 118 -77.4583 119 -77.4583 120 -80.2057 121 -80.2057 122 -77.6435 123 -77.6435 124 -76.2806 125 -76.2806 126 -78.2285 127 -78.2285 128 -76.6576 129 -76.6576 130 -78.9172 131 -78.9172 132 -77.1900 133 -77.1900 134 -80.6499 135 -80.6499 136 -77.8042 137 -77.8042 138 -79.5456 139 -77.8002 140 -77.2292 141 -40.1309 142 -40.2945 143 -39.5834 144 -39.5834 145 -39.2058 146 -39.2058 147 -39.6010 148 -39.6010 149 -39.1824 150 -39.1824 151 -43.3095 152 -43.1194 153 -43.1789 154 -43.1789 155 -43.4518 156 -43.4518 157 -42.9853 158 -42.9853 159 -42.8387 160 -42.8387 161 -43.2531 162 -43.2531 163 -43.1388 164 -43.1388 165 -43.5827 166 -43.5827 167 -42.7706 168 -42.7706 169 -43.1716 170 -43.1779 171 -40.4920 172 -41.5833 173 -40.4813 174 -42.6198 175 -42.3967 176 -40.7216 177 -39.8759 178 -40.2781 179 -42.8271 180 -42.5293 181 -40.1833 182 -40.3548 183 -40.8437 184 -40.8437 185 -43.1650 186 -43.1650 187 -40.5886 188 -40.5886 189 -40.7535 190 -40.7535 191 -43.3443 192 -43.3443 193 -41.3426 194 -41.3426 195 -39.9678 196 -39.9678 197 -41.2131 198 -41.2131 199 -39.8911 200 -39.8911 201 -41.8743 202 -41.8743 203 -40.5069 204 -40.5069 205 -42.5032 206 -42.5032 207 -40.3204 208 -40.3204 209 -42.2520 210 -42.2520 211 -40.8335 212 -40.8335 213 -43.7606 214 -43.7606 215 -41.2562 216 -41.2562 217 -40.0274 218 -40.0274 219 -44.2873 220 -44.2873 221 -41.4723 222 -41.4723 223 -42.8986 224 -40.9802 225 -40.9547 226 -43.3845 227 -41.4314 228 -40.9361 229 -41.0081 230 -39.9889 231 -39.8555 232 -39.8555 233 -40.0543 234 -38.1197 235 -37.5392 236 -37.1604 237 -40.5290 238 -37.9004 239 -37.0341 240 -37.0341 241 -40.6052 242 -40.6052 243 -37.6279 244 -37.6279 245 -98.6615 246 -98.1104 247 -98.1123 248 -98.1123 249 -96.1295 250 -98.1320 251 -96.4958 252 -95.4504 253 -97.4379 254 -96.1938 255 -95.4903 256 -95.4903 257 -98.0843 258 -98.0843 259 -95.9552 260 -95.9552 E-fermi : -0.6784 XC(G=0): -5.2805 alpha+bet : -4.4302 Fermi energy: -0.6784164352 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7106 2.00000 2 -33.3190 2.00000 3 -33.3187 2.00000 4 -33.2408 2.00000 5 -32.7713 2.00000 6 -32.7166 2.00000 7 -32.5907 2.00000 8 -32.5905 2.00000 9 -30.8402 2.00000 10 -30.6356 2.00000 11 -30.3570 2.00000 12 -30.3570 2.00000 13 -30.2624 2.00000 14 -29.8982 2.00000 15 -29.7697 2.00000 16 -29.7696 2.00000 17 -27.9929 2.00000 18 -27.9859 2.00000 19 -27.4995 2.00000 20 -27.4943 2.00000 21 -26.7894 2.00000 22 -26.7835 2.00000 23 -26.5890 2.00000 24 -26.5838 2.00000 25 -25.2094 2.00000 26 -25.2081 2.00000 27 -24.9326 2.00000 28 -24.9259 2.00000 29 -24.7898 2.00000 30 -24.7867 2.00000 31 -24.7422 2.00000 32 -24.7398 2.00000 33 -24.6489 2.00000 34 -24.6442 2.00000 35 -24.5593 2.00000 36 -24.5560 2.00000 37 -24.2360 2.00000 38 -24.1508 2.00000 39 -24.1365 2.00000 40 -24.1009 2.00000 41 -24.0738 2.00000 42 -24.0438 2.00000 43 -24.0085 2.00000 44 -23.8153 2.00000 45 -23.7926 2.00000 46 -23.7835 2.00000 47 -23.7641 2.00000 48 -23.6909 2.00000 49 -23.6444 2.00000 50 -23.5850 2.00000 51 -23.5724 2.00000 52 -23.5597 2.00000 53 -23.3880 2.00000 54 -23.3407 2.00000 55 -23.3302 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1.52004 -0.030285 -0.000772 0.003502 8.94681 9.94908 11.57294 0.002912 -0.022911 -0.015187 8.94681 6.10652 11.57294 0.002912 0.022911 -0.015187 1.32017 5.88460 16.28067 -0.010511 -0.003121 0.027089 1.32017 10.17100 16.28067 -0.010511 0.003121 0.027089 4.71684 13.88544 9.48030 -0.012021 0.015044 0.003795 4.71684 2.17016 9.48030 -0.012021 -0.015044 0.003795 9.58284 6.36579 16.92046 -0.022574 0.030124 0.032296 9.58284 9.68981 16.92046 -0.022574 -0.030124 0.032296 6.08174 14.30001 8.87981 0.000150 -0.005390 -0.018164 6.08174 1.75559 8.87981 0.000150 0.005390 -0.018164 6.53841 2.11175 16.76380 0.086382 0.012741 -0.019521 6.53841 13.94385 16.76380 0.086382 -0.012741 -0.019521 9.23098 10.21930 9.09822 0.004663 -0.016681 0.006606 9.23098 5.83630 9.09822 0.004663 0.016681 0.006606 5.02001 1.65974 16.72350 -0.005872 -0.025811 -0.004172 5.02001 14.39586 16.72350 -0.005872 0.025811 -0.004172 1.10414 9.76045 8.86179 0.023622 0.001184 -0.001581 1.10414 6.29515 8.86179 0.023622 -0.001184 -0.001581 9.28709 2.04052 13.85722 -0.002522 -0.032802 0.007484 9.28709 14.01508 13.85722 -0.002522 0.032802 0.007484 7.36714 2.10825 1.72795 -0.026091 -0.018634 0.006024 7.36714 13.94735 1.72795 -0.026091 0.018634 0.006024 6.23250 10.05931 11.95108 -0.013180 -0.010528 -0.016230 6.23250 5.99629 11.95108 -0.013180 0.010528 -0.016230 0.08694 3.17853 14.85931 0.000899 0.028802 0.007181 0.08694 12.87707 14.85931 0.000899 -0.028802 0.007181 7.01575 3.60383 1.25820 -0.015021 -0.003816 0.040375 7.01575 12.45177 1.25820 -0.015021 0.003816 0.040375 5.98633 11.28072 11.01817 0.002498 -0.021501 0.012553 5.98633 4.77488 11.01817 0.002498 0.021501 0.012553 5.91697 0.00000 3.82664 0.004865 0.000000 -0.046829 1.25314 0.00000 11.89335 0.001002 0.000000 -0.026914 4.69720 8.02780 13.69868 -0.029417 0.000000 0.065425 4.57041 0.00000 4.65422 -0.026644 0.000000 0.011418 2.69077 0.00000 11.12853 -0.002868 0.000000 -0.014965 3.33885 8.02780 14.53223 0.019421 0.000000 0.028209 8.05424 8.02780 1.71785 -0.019901 0.000000 0.006668 4.56646 8.02780 4.09378 0.007984 0.000000 0.006659 5.63530 13.03096 4.30198 -0.000174 -0.001721 0.000976 5.63530 3.02464 4.30198 -0.000174 0.001721 0.000976 0.13936 0.00000 4.19903 -0.022733 0.000000 -0.031575 7.09488 0.00000 11.86209 0.006129 0.000000 0.001658 8.44472 8.02780 14.17921 0.012162 0.000000 0.007035 3.42608 0.00000 14.09944 0.014459 0.000000 0.013264 3.57030 0.00000 1.41218 -0.025270 0.000000 -0.004770 2.42579 8.02780 11.69985 -0.011892 0.000000 0.013367 4.43392 4.98220 14.16959 -0.014828 0.003157 0.003890 4.43392 11.07340 14.16959 -0.014828 -0.003157 0.003890 2.77951 5.15948 2.01294 0.012068 -0.011110 0.003404 2.77951 10.89612 2.01294 0.012068 0.011110 0.003404 1.62164 12.88528 12.00584 0.008724 -0.021118 -0.014351 1.62164 3.17032 12.00584 0.008724 0.021118 -0.014351 1.28209 8.02780 3.44320 -0.007571 0.000000 0.018296 7.55283 8.02780 4.96004 0.017632 0.000000 -0.004893 2.83736 14.16541 3.84663 -0.006122 0.003102 -0.002653 2.83736 1.89019 3.84663 -0.006122 -0.003102 -0.002653 0.22534 0.00000 13.53066 -0.017511 0.000000 0.008397 6.65054 0.00000 1.93859 0.003378 0.000000 -0.000107 5.68005 8.02780 11.86738 0.002183 0.000000 0.014504 6.45621 0.00000 14.90889 0.008229 0.000000 -0.002774 0.57833 0.00000 1.07037 0.002390 0.000000 0.012508 9.03211 8.02780 10.43562 0.001592 0.000000 0.027406 1.56289 6.22347 14.05506 -0.000979 -0.005490 -0.004070 1.56289 9.83213 14.05506 -0.000979 0.005490 -0.004070 5.68325 5.95656 1.40261 -0.009593 -0.014862 -0.012705 5.68325 10.09904 1.40261 -0.009593 0.014862 -0.012705 4.39652 14.25735 11.43512 0.011886 0.002623 -0.022797 4.39652 1.79825 11.43512 0.011886 -0.002623 -0.022797 ----------------------------------------------------------------------------------- total drift: -0.087991 0.000000 -0.115737 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.6955115114 eV energy without entropy= -1366.6572196574 energy(sigma->0) = -1366.67636558 d Force = 0.5689175E-02[ 0.352E-03, 0.110E-01] d Energy = 0.5966845E-02-0.278E-03 d Force = 0.2159402E+03[ 0.216E+03, 0.216E+03] d Ewald = 0.2159401E+03 0.263E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5013658E-02 (-0.1725358E+00) number of electron 1120.0000006 magnetization augmentation part 69.9369295 magnetization free energy = -0.134465491621E+04 energy without entropy= -0.134461498459E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1040009E-01 (-0.8307369E-02) number of electron 1120.0000006 magnetization augmentation part 70.0275942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3769 0.3769 free energy = -0.134466531630E+04 energy without entropy= -0.134464460981E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4640663E-03 (-0.8415150E-03) number of electron 1120.0000006 magnetization augmentation part 69.8508220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4719 0.7976 0.1462 free energy = -0.134466485223E+04 energy without entropy= -0.134461517575E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5230266E-02 (-0.4295307E-02) number of electron 1120.0000006 magnetization augmentation part 69.9700742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6243 1.3087 0.4300 0.1341 free energy = -0.134465962197E+04 energy without entropy= -0.134462557631E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1005455E-02 (-0.1134490E-02) number of electron 1120.0000006 magnetization augmentation part 69.9696086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8363 1.8582 0.9740 0.3769 0.1363 free energy = -0.134465861651E+04 energy without entropy= -0.134462514472E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.1535700E-03 (-0.1556110E-03) number of electron 1120.0000006 magnetization augmentation part 69.9386610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9318 2.3102 0.9298 0.9298 0.1365 0.3526 free energy = -0.134465846294E+04 energy without entropy= -0.134461901626E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.8173460E-04 (-0.1647064E-03) number of electron 1120.0000006 magnetization augmentation part 69.9499577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8952 2.2664 0.9773 0.9773 0.6693 0.1365 0.3446 free energy = -0.134465838121E+04 energy without entropy= -0.134462100081E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2754696E-04 (-0.2590498E-04) number of electron 1120.0000006 magnetization augmentation part 69.9499577 magnetization free energy = -0.134465835366E+04 energy without entropy= -0.134462087624E+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 -40.1423 2 -40.1069 3 -39.8918 4 -39.8918 5 -44.3023 6 -44.3023 7 -42.8992 8 -42.8992 9 -42.8335 10 -42.9386 11 -41.4351 12 -41.4351 13 -39.9280 14 -39.9280 15 -42.7974 16 -42.7974 17 -94.9257 18 -94.9257 19 -94.9158 20 -94.9158 21 -99.5395 22 -99.5395 23 -99.1433 24 -99.1433 25 -96.5481 26 -96.5481 27 -98.3990 28 -98.3990 29 -96.2984 30 -96.2984 31 -98.1731 32 -98.1731 33 -74.7428 34 -74.7428 35 -74.7349 36 -74.7349 37 -74.6848 38 -74.6848 39 -74.8170 40 -74.8170 41 -74.8257 42 -74.8257 43 -74.6564 44 -74.6564 45 -74.1012 46 -74.1012 47 -74.0956 48 -74.0956 49 -76.3263 50 -75.9479 51 -75.9479 52 -75.9981 53 -75.9981 54 -78.6843 55 -78.6843 56 -78.9987 57 -78.9987 58 -78.9771 59 -78.9771 60 -79.1793 61 -79.1793 62 -78.7816 63 -78.7816 64 -78.7865 65 -78.7865 66 -79.3571 67 -79.3571 68 -78.6064 69 -78.6064 70 -79.3697 71 -80.2313 72 -80.2313 73 -79.2199 74 -79.2199 75 -79.4490 76 -79.4490 77 -79.9979 78 -79.9979 79 -79.3504 80 -75.7980 81 -75.7980 82 -77.7997 83 -77.7997 84 -75.9972 85 -75.9972 86 -77.9643 87 -77.9643 88 -76.0092 89 -76.0092 90 -77.9642 91 -77.9642 92 -76.1892 93 -76.1892 94 -78.1452 95 -78.1452 96 -75.9421 97 -75.9421 98 -77.9858 99 -77.9858 100 -75.9537 101 -75.9537 102 -77.8822 103 -77.8822 104 -76.3217 105 -76.3217 106 -77.7676 107 -77.7676 108 -75.7827 109 -75.7827 110 -77.3828 111 -77.3828 112 -76.6636 113 -78.5636 114 -78.8744 115 -78.1929 116 -76.2450 117 -76.4638 118 -77.4609 119 -77.4609 120 -80.2074 121 -80.2074 122 -77.6420 123 -77.6420 124 -76.2856 125 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-41.8791 203 -40.4925 204 -40.4925 205 -42.4964 206 -42.4964 207 -40.3247 208 -40.3247 209 -42.2392 210 -42.2392 211 -40.8325 212 -40.8325 213 -43.7664 214 -43.7664 215 -41.2510 216 -41.2510 217 -40.0305 218 -40.0305 219 -44.2950 220 -44.2950 221 -41.4779 222 -41.4779 223 -42.8883 224 -40.9776 225 -40.9737 226 -43.3766 227 -41.4226 228 -40.9439 229 -41.0108 230 -39.9927 231 -39.8569 232 -39.8569 233 -40.0524 234 -38.1177 235 -37.5402 236 -37.1607 237 -40.5265 238 -37.9009 239 -37.0352 240 -37.0352 241 -40.6062 242 -40.6062 243 -37.6259 244 -37.6259 245 -98.6654 246 -98.1104 247 -98.1114 248 -98.1114 249 -96.1244 250 -98.1294 251 -96.4954 252 -95.4514 253 -97.4338 254 -96.1951 255 -95.4938 256 -95.4938 257 -98.0910 258 -98.0910 259 -95.9533 260 -95.9533 E-fermi : -0.6786 XC(G=0): -5.2806 alpha+bet : -4.4302 Fermi energy: -0.6786229382 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7134 2.00000 2 -33.3200 2.00000 3 -33.3198 2.00000 4 -33.2383 2.00000 5 -32.7695 2.00000 6 -32.7203 2.00000 7 -32.5921 2.00000 8 -32.5919 2.00000 9 -30.8382 2.00000 10 -30.6362 2.00000 11 -30.3551 2.00000 12 -30.3550 2.00000 13 -30.2634 2.00000 14 -29.8984 2.00000 15 -29.7708 2.00000 16 -29.7706 2.00000 17 -27.9835 2.00000 18 -27.9765 2.00000 19 -27.4991 2.00000 20 -27.4939 2.00000 21 -26.7875 2.00000 22 -26.7817 2.00000 23 -26.5882 2.00000 24 -26.5830 2.00000 25 -25.2139 2.00000 26 -25.2126 2.00000 27 -24.9355 2.00000 28 -24.9288 2.00000 29 -24.7913 2.00000 30 -24.7883 2.00000 31 -24.7444 2.00000 32 -24.7420 2.00000 33 -24.6519 2.00000 34 -24.6471 2.00000 35 -24.5609 2.00000 36 -24.5576 2.00000 37 -24.2299 2.00000 38 -24.1482 2.00000 39 -24.1339 2.00000 40 -24.0940 2.00000 41 -24.0733 2.00000 42 -24.0437 2.00000 43 -24.0061 2.00000 44 -23.8125 2.00000 45 -23.7909 2.00000 46 -23.7768 2.00000 47 -23.7567 2.00000 48 -23.6902 2.00000 49 -23.6426 2.00000 50 -23.5770 2.00000 51 -23.5667 2.00000 52 -23.5538 2.00000 53 -23.3872 2.00000 54 -23.3402 2.00000 55 -23.3231 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7.73431 9.88634 4.06694 0.012379 -0.028264 0.019192 7.73431 6.16926 4.06694 0.012379 0.028264 0.019192 2.55657 13.70202 6.34909 0.005961 -0.022708 0.003524 2.55657 2.35358 6.34909 0.005961 0.022708 0.003524 1.21301 14.33145 6.88321 -0.027909 0.031660 -0.005800 1.21301 1.72415 6.88321 -0.027909 -0.031660 -0.005800 7.75318 10.24641 6.95214 0.012268 0.023890 0.017374 7.75318 5.80919 6.95214 0.012268 -0.023890 0.017374 6.26796 9.68631 6.85840 0.034439 -0.010160 -0.026585 6.26796 6.36929 6.85840 0.034439 0.010160 -0.026585 0.74327 10.04657 3.98003 -0.013230 -0.005620 -0.058306 0.74327 6.00903 3.98003 -0.013230 0.005620 -0.058306 1.30927 11.17481 4.90409 -0.022213 0.052338 -0.036367 1.30927 4.88079 4.90409 -0.022213 -0.052338 -0.036367 2.54079 8.02780 1.78420 0.037989 0.000000 -0.032250 3.87799 8.02780 0.91359 -0.012553 0.000000 0.002516 0.27210 0.00000 15.93142 0.020134 0.000000 0.030013 5.48021 8.02780 9.82779 -0.001359 0.000000 0.010823 9.16056 0.00000 17.32956 0.019059 0.000000 0.029535 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-0.010060 8.94559 9.94852 11.57325 0.005910 -0.009779 -0.008878 8.94559 6.10708 11.57325 0.005910 0.009779 -0.008878 1.31907 5.88666 16.28156 0.005097 -0.004414 -0.000325 1.31907 10.16894 16.28156 0.005097 0.004414 -0.000325 4.71733 13.88557 9.48021 -0.015001 0.013011 0.007333 4.71733 2.17003 9.48021 -0.015001 -0.013011 0.007333 9.58278 6.36757 16.92244 -0.032106 0.033817 0.029376 9.58278 9.68803 16.92244 -0.032106 -0.033817 0.029376 6.08171 14.29992 8.87975 0.021287 0.002486 -0.012618 6.08171 1.75568 8.87975 0.021287 -0.002486 -0.012618 6.54126 2.11118 16.76536 0.027638 0.016200 0.014829 6.54126 13.94442 16.76536 0.027638 -0.016200 0.014829 9.23188 10.21845 9.09928 0.007830 -0.013003 -0.000653 9.23188 5.83715 9.09928 0.007830 0.013003 -0.000653 5.02226 1.65911 16.72352 -0.004504 -0.023598 -0.002543 5.02226 14.39649 16.72352 -0.004504 0.023598 -0.002543 1.10523 9.76128 8.86118 0.001452 0.017761 -0.019165 1.10523 6.29432 8.86118 0.001452 -0.017761 -0.019165 9.28725 2.04110 13.85831 -0.000528 -0.034342 0.008377 9.28725 14.01450 13.85831 -0.000528 0.034342 0.008377 7.36431 2.10920 1.72633 -0.028566 -0.037198 0.002257 7.36431 13.94640 1.72633 -0.028566 0.037198 0.002257 6.23146 10.05877 11.95099 -0.011536 0.004776 -0.016996 6.23146 5.99683 11.95099 -0.011536 -0.004776 -0.016996 0.08684 3.17978 14.85992 0.005765 0.026973 0.012646 0.08684 12.87582 14.85992 0.005765 -0.026973 0.012646 7.00909 3.60505 1.26272 -0.032289 0.016344 0.011511 7.00909 12.45055 1.26272 -0.032289 -0.016344 0.011511 5.98525 11.28105 11.01916 -0.004439 -0.016705 -0.006200 5.98525 4.77455 11.01916 -0.004439 0.016705 -0.006200 5.91638 0.00000 3.82551 0.000800 0.000000 -0.022178 1.25297 0.00000 11.89386 -0.005180 0.000000 -0.013233 4.69706 8.02780 13.70069 -0.011239 0.000000 0.018577 4.57049 0.00000 4.65388 -0.005439 0.000000 0.019015 2.69065 0.00000 11.12965 -0.014782 0.000000 -0.016318 3.33930 8.02780 14.53404 0.017052 0.000000 0.025203 8.05203 8.02780 1.71559 -0.019035 0.000000 0.008092 4.56518 8.02780 4.09354 0.009006 0.000000 0.008600 5.63520 13.03142 4.30117 -0.000868 -0.002258 0.003967 5.63520 3.02418 4.30117 -0.000868 0.002258 0.003967 0.13865 0.00000 4.19669 -0.021761 0.000000 -0.032744 7.09502 0.00000 11.86223 0.006726 0.000000 0.001078 8.44491 8.02780 14.17986 0.009134 0.000000 0.009177 3.42646 0.00000 14.09930 0.009103 0.000000 0.012098 3.56832 0.00000 1.40893 -0.029895 0.000000 -0.006091 2.42517 8.02780 11.69979 -0.008674 0.000000 0.011774 4.43323 4.98303 14.17060 -0.012674 0.002445 0.002655 4.43323 11.07257 14.17060 -0.012674 -0.002445 0.002655 2.77923 5.15876 2.01350 0.012967 -0.012297 0.003361 2.77923 10.89684 2.01350 0.012967 0.012297 0.003361 1.62197 12.88371 12.00648 0.007450 -0.018966 -0.012506 1.62197 3.17189 12.00648 0.007450 0.018966 -0.012506 1.28166 8.02780 3.44092 -0.006028 0.000000 0.013124 7.55269 8.02780 4.95935 0.015529 0.000000 -0.007146 2.83766 14.16510 3.84447 -0.008883 0.002432 -0.004982 2.83766 1.89050 3.84447 -0.008883 -0.002432 -0.004982 0.22523 0.00000 13.53067 -0.020690 0.000000 0.013254 6.64777 0.00000 1.93674 0.001762 0.000000 0.002095 5.67946 8.02780 11.86801 0.002531 0.000000 0.013035 6.45562 0.00000 14.90951 0.007969 0.000000 -0.002378 0.57595 0.00000 1.06900 0.003297 0.000000 0.012748 9.03182 8.02780 10.43496 0.001173 0.000000 0.027741 1.56219 6.22336 14.05411 0.000104 -0.004485 -0.001360 1.56219 9.83224 14.05411 0.000104 0.004485 -0.001360 5.68332 5.95522 1.40055 -0.009438 -0.017023 -0.009396 5.68332 10.10038 1.40055 -0.009438 0.017023 -0.009396 4.39689 14.25718 11.43451 0.012806 0.001812 -0.018981 4.39689 1.79842 11.43451 0.012806 -0.001812 -0.018981 ----------------------------------------------------------------------------------- total drift: -0.074571 0.000000 -0.173508 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7021341696 eV energy without entropy= -1366.6646567419 energy(sigma->0) = -1366.68339546 d Force = 0.6624916E-02[ 0.439E-02, 0.886E-02] d Energy = 0.6622658E-02 0.226E-05 d Force = 0.1221698E+03[ 0.122E+03, 0.122E+03] d Ewald = 0.1221698E+03 0.119E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006623 1 .order -0.006625 -0.008863 -0.004387 (g-gl).g = 0.299E-01 g.g = 0.319E-01 gl.gl = 0.389E-01 g(Force) = 0.319E-01 g(Stress)= 0.000E+00 ortho = 0.855E-03 gamma = 0.76907 trial = 0.27256 opt step = 0.53964 (harmonic = 0.53964) maximal distance =0.00894021 next E = -1366.704286 (d E = -0.00877) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7091994E-03 (-0.1656983E+00) number of electron 1120.0000004 magnetization augmentation part 69.9335836 magnetization free energy = -0.134465909041E+04 energy without entropy= -0.134461917952E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1015971E-01 (-0.7940186E-02) number of electron 1120.0000004 magnetization augmentation part 70.0239542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3680 0.3680 free energy = -0.134466925011E+04 energy without entropy= -0.134464858004E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.9211318E-03 (-0.8302755E-03) number of electron 1120.0000004 magnetization augmentation part 69.8515207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4743 0.8022 0.1465 free energy = -0.134466832898E+04 energy without entropy= -0.134461882825E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4718122E-02 (-0.4001025E-02) number of electron 1120.0000004 magnetization augmentation part 69.9661991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6140 1.2828 0.4244 0.1347 free energy = -0.134466361086E+04 energy without entropy= -0.134462948317E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1003676E-02 (-0.1138652E-02) number of electron 1120.0000004 magnetization augmentation part 69.9652432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8254 1.8113 0.9834 0.3699 0.1369 free energy = -0.134466260718E+04 energy without entropy= -0.134462895182E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1379796E-03 (-0.1636229E-03) number of electron 1120.0000004 magnetization augmentation part 69.9353120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9294 2.3160 0.9238 0.9238 0.1372 0.3461 free energy = -0.134466246920E+04 energy without entropy= -0.134462301033E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.8129522E-04 (-0.1614194E-03) number of electron 1120.0000004 magnetization augmentation part 69.9462875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9025 2.2638 1.0090 1.0090 0.6581 0.1372 0.3384 free energy = -0.134466238791E+04 energy without entropy= -0.134462493853E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2647606E-04 (-0.2492809E-04) number of electron 1120.0000004 magnetization augmentation part 69.9462875 magnetization free energy = -0.134466236143E+04 energy without entropy= -0.134462494554E+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 -40.1396 2 -40.1101 3 -39.8906 4 -39.8906 5 -44.3031 6 -44.3031 7 -42.8964 8 -42.8964 9 -42.8329 10 -42.9405 11 -41.4360 12 -41.4360 13 -39.9332 14 -39.9332 15 -42.7965 16 -42.7965 17 -94.9237 18 -94.9237 19 -94.9246 20 -94.9246 21 -99.5436 22 -99.5436 23 -99.1440 24 -99.1440 25 -96.5476 26 -96.5476 27 -98.3967 28 -98.3967 29 -96.2961 30 -96.2961 31 -98.1728 32 -98.1728 33 -74.7533 34 -74.7533 35 -74.7301 36 -74.7301 37 -74.6878 38 -74.6878 39 -74.8134 40 -74.8134 41 -74.8362 42 -74.8362 43 -74.6672 44 -74.6672 45 -74.1005 46 -74.1005 47 -74.0872 48 -74.0872 49 -76.3310 50 -75.9483 51 -75.9483 52 -76.0006 53 -76.0006 54 -78.6876 55 -78.6876 56 -78.9998 57 -78.9998 58 -78.9775 59 -78.9775 60 -79.1806 61 -79.1806 62 -78.7822 63 -78.7822 64 -78.7818 65 -78.7818 66 -79.3640 67 -79.3640 68 -78.6093 69 -78.6093 70 -79.3674 71 -80.2338 72 -80.2338 73 -79.2207 74 -79.2207 75 -79.4489 76 -79.4489 77 -80.0013 78 -80.0013 79 -79.3493 80 -75.7926 81 -75.7926 82 -77.7948 83 -77.7948 84 -75.9957 85 -75.9957 86 -77.9634 87 -77.9634 88 -76.0134 89 -76.0134 90 -77.9661 91 -77.9661 92 -76.1869 93 -76.1869 94 -78.1383 95 -78.1383 96 -75.9502 97 -75.9502 98 -77.9896 99 -77.9896 100 -75.9549 101 -75.9549 102 -77.8845 103 -77.8845 104 -76.3208 105 -76.3208 106 -77.7641 107 -77.7641 108 -75.7725 109 -75.7725 110 -77.3809 111 -77.3809 112 -76.6648 113 -78.5684 114 -78.8753 115 -78.1938 116 -76.2449 117 -76.4643 118 -77.4626 119 -77.4626 120 -80.2099 121 -80.2099 122 -77.6404 123 -77.6404 124 -76.2902 125 -76.2902 126 -78.2277 127 -78.2277 128 -76.6644 129 -76.6644 130 -78.9089 131 -78.9089 132 -77.1882 133 -77.1882 134 -80.6488 135 -80.6488 136 -77.8027 137 -77.8027 138 -79.5437 139 -77.7827 140 -77.2443 141 -40.1449 142 -40.3168 143 -39.5927 144 -39.5927 145 -39.2117 146 -39.2117 147 -39.5902 148 -39.5902 149 -39.1870 150 -39.1870 151 -43.2845 152 -43.1162 153 -43.1656 154 -43.1656 155 -43.4604 156 -43.4604 157 -42.9878 158 -42.9878 159 -42.8471 160 -42.8471 161 -43.2511 162 -43.2511 163 -43.1336 164 -43.1336 165 -43.5836 166 -43.5836 167 -42.7771 168 -42.7771 169 -43.1463 170 -43.2077 171 -40.5014 172 -41.6020 173 -40.4877 174 -42.6321 175 -42.3903 176 -40.7422 177 -39.8475 178 -40.2644 179 -42.8149 180 -42.5319 181 -40.1896 182 -40.3867 183 -40.8463 184 -40.8463 185 -43.1637 186 -43.1637 187 -40.5758 188 -40.5758 189 -40.7610 190 -40.7610 191 -43.3629 192 -43.3629 193 -41.3339 194 -41.3339 195 -39.9935 196 -39.9935 197 -41.2116 198 -41.2116 199 -39.9037 200 -39.9037 201 -41.8834 202 -41.8834 203 -40.4783 204 -40.4783 205 -42.4904 206 -42.4904 207 -40.3290 208 -40.3290 209 -42.2274 210 -42.2274 211 -40.8310 212 -40.8310 213 -43.7732 214 -43.7732 215 -41.2456 216 -41.2456 217 -40.0328 218 -40.0328 219 -44.3030 220 -44.3030 221 -41.4834 222 -41.4834 223 -42.8793 224 -40.9745 225 -40.9929 226 -43.3702 227 -41.4131 228 -40.9514 229 -41.0140 230 -39.9970 231 -39.8594 232 -39.8594 233 -40.0526 234 -38.1143 235 -37.5410 236 -37.1604 237 -40.5258 238 -37.9015 239 -37.0358 240 -37.0358 241 -40.6078 242 -40.6078 243 -37.6232 244 -37.6232 245 -98.6697 246 -98.1113 247 -98.1117 248 -98.1117 249 -96.1188 250 -98.1280 251 -96.4952 252 -95.4517 253 -97.4310 254 -96.1965 255 -95.4967 256 -95.4967 257 -98.0979 258 -98.0979 259 -95.9504 260 -95.9504 E-fermi : -0.6786 XC(G=0): -5.2801 alpha+bet : -4.4302 Fermi energy: -0.6785671876 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7166 2.00000 2 -33.3217 2.00000 3 -33.3214 2.00000 4 -33.2376 2.00000 5 -32.7697 2.00000 6 -32.7245 2.00000 7 -32.5946 2.00000 8 -32.5945 2.00000 9 -30.8347 2.00000 10 -30.6368 2.00000 11 -30.3523 2.00000 12 -30.3522 2.00000 13 -30.2641 2.00000 14 -29.8981 2.00000 15 -29.7714 2.00000 16 -29.7712 2.00000 17 -27.9752 2.00000 18 -27.9683 2.00000 19 -27.4995 2.00000 20 -27.4944 2.00000 21 -26.7854 2.00000 22 -26.7796 2.00000 23 -26.5877 2.00000 24 -26.5824 2.00000 25 -25.2191 2.00000 26 -25.2178 2.00000 27 -24.9380 2.00000 28 -24.9313 2.00000 29 -24.7937 2.00000 30 -24.7907 2.00000 31 -24.7473 2.00000 32 -24.7448 2.00000 33 -24.6551 2.00000 34 -24.6503 2.00000 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0.003237 0.009623 0.001519 8.07768 2.57551 19.09701 -0.000888 -0.009365 -0.045857 8.07768 13.48009 19.09701 -0.000888 0.009365 -0.045857 9.53790 1.88143 18.96367 -0.013507 -0.026165 -0.033388 9.53790 14.17417 18.96367 -0.013507 0.026165 -0.033388 1.47797 8.02780 6.09700 0.009066 0.000000 0.056188 0.82458 8.02780 7.52321 -0.002007 0.000000 -0.022736 6.91648 10.49084 2.81205 0.016361 0.009396 -0.004179 6.91648 5.56476 2.81205 0.016361 -0.009396 -0.004179 7.73516 9.88546 4.06497 0.013050 -0.036035 0.027627 7.73516 6.17014 4.06497 0.013050 0.036035 0.027627 2.55689 13.70081 6.34903 0.006873 -0.022024 0.002752 2.55689 2.35479 6.34903 0.006873 0.022024 0.002752 1.21312 14.33061 6.88117 -0.041625 0.043089 -0.010511 1.21312 1.72499 6.88117 -0.041625 -0.043089 -0.010511 7.75562 10.24908 6.95471 0.016174 0.021230 0.013566 7.75562 5.80652 6.95471 0.016174 -0.021230 0.013566 6.27101 9.68627 6.85711 0.048395 0.000246 -0.020069 6.27101 6.36933 6.85711 0.048395 -0.000246 -0.020069 0.74462 10.04645 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6.54405 2.11063 16.76690 -0.028842 0.019592 0.047410 6.54405 13.94497 16.76690 -0.028842 -0.019592 0.047410 9.23276 10.21762 9.10032 0.011403 -0.009349 -0.008410 9.23276 5.83798 9.10032 0.011403 0.009349 -0.008410 5.02447 1.65849 16.72354 -0.002356 -0.021442 -0.001054 5.02447 14.39711 16.72354 -0.002356 0.021442 -0.001054 1.10631 9.76208 8.86059 -0.019985 0.033979 -0.036621 1.10631 6.29352 8.86059 -0.019985 -0.033979 -0.036621 9.28740 2.04168 13.85939 0.001755 -0.036404 0.008995 9.28740 14.01392 13.85939 0.001755 0.036404 0.008995 7.36154 2.11014 1.72473 -0.031331 -0.056431 -0.002310 7.36154 13.94546 1.72473 -0.031331 0.056431 -0.002310 6.23044 10.05823 11.95090 -0.010002 0.020179 -0.018401 6.23044 5.99737 11.95090 -0.010002 -0.020179 -0.018401 0.08675 3.18100 14.86051 0.010393 0.025667 0.017820 0.08675 12.87460 14.86051 0.010393 -0.025667 0.017820 7.00257 3.60625 1.26714 -0.049835 0.036677 -0.018515 7.00257 12.44935 1.26714 -0.049835 -0.036677 -0.018515 5.98419 11.28138 11.02012 -0.011178 -0.011691 -0.024948 5.98419 4.77422 11.02012 -0.011178 0.011691 -0.024948 5.91581 0.00000 3.82440 -0.003208 0.000000 0.001479 1.25280 0.00000 11.89436 -0.011153 0.000000 -0.000407 4.69692 8.02780 13.70266 0.006408 0.000000 -0.027327 4.57057 0.00000 4.65355 0.014958 0.000000 0.026118 2.69053 0.00000 11.13076 -0.026447 0.000000 -0.018031 3.33974 8.02780 14.53581 0.014900 0.000000 0.021980 8.04986 8.02780 1.71338 -0.018064 0.000000 0.007222 4.56392 8.02780 4.09330 0.007943 0.000000 0.009576 5.63510 13.03188 4.30038 -0.000496 -0.001525 0.007811 5.63510 3.02372 4.30038 -0.000496 0.001525 0.007811 0.13796 0.00000 4.19440 -0.020749 0.000000 -0.031571 7.09516 0.00000 11.86237 0.007109 0.000000 0.000782 8.44510 8.02780 14.18050 0.006674 0.000000 0.011046 3.42683 0.00000 14.09917 0.006444 0.000000 0.010850 3.56639 0.00000 1.40575 -0.031103 0.000000 -0.006555 2.42455 8.02780 11.69974 -0.006508 0.000000 0.008183 4.43256 4.98384 14.17159 -0.010739 -0.000766 0.005137 4.43256 11.07176 14.17159 -0.010739 0.000766 0.005137 2.77895 5.15806 2.01405 0.013932 -0.014125 0.001507 2.77895 10.89754 2.01405 0.013932 0.014125 0.001507 1.62230 12.88217 12.00711 0.009265 -0.018258 -0.011891 1.62230 3.17343 12.00711 0.009265 0.018258 -0.011891 1.28124 8.02780 3.43868 -0.004552 0.000000 0.009292 7.55256 8.02780 4.95868 0.013615 0.000000 -0.008894 2.83796 14.16480 3.84235 -0.011392 0.002231 -0.006440 2.83796 1.89080 3.84235 -0.011392 -0.002231 -0.006440 0.22513 0.00000 13.53068 -0.023761 0.000000 0.018476 6.64506 0.00000 1.93492 0.000439 0.000000 0.003825 5.67888 8.02780 11.86862 0.002848 0.000000 0.011049 6.45504 0.00000 14.91011 0.007777 0.000000 -0.001927 0.57362 0.00000 1.06765 0.004273 0.000000 0.012702 9.03153 8.02780 10.43432 0.000786 0.000000 0.027702 1.56150 6.22324 14.05318 0.001701 -0.003228 0.001697 1.56150 9.83236 14.05318 0.001701 0.003228 0.001697 5.68339 5.95390 1.39853 -0.009705 -0.018862 -0.006149 5.68339 10.10170 1.39853 -0.009705 0.018862 -0.006149 4.39724 14.25702 11.43392 0.013580 0.000901 -0.015610 4.39724 1.79858 11.43392 0.013580 -0.000901 -0.015610 ----------------------------------------------------------------------------------- total drift: -0.068478 -0.000000 -0.128784 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7043388969 eV energy without entropy= -1366.6669230006 energy(sigma->0) = -1366.68563095 d Force = 0.2147550E-02[-0.333E-05, 0.430E-02] d Energy = 0.2204727E-02-0.572E-04 d Force = 0.1196916E+03[ 0.120E+03, 0.120E+03] d Ewald = 0.1196916E+03 0.909E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5604468E-02 (-0.2150908E+00) number of electron 1120.0000001 magnetization augmentation part 69.9430131 magnetization free energy = -0.134466799238E+04 energy without entropy= -0.134463078394E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5183788E-02 (-0.5882904E-02) number of electron 1120.0000001 magnetization augmentation part 69.9499466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8688 0.8688 free energy = -0.134467317617E+04 energy without entropy= -0.134463682038E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.8464573E-03 (-0.1185953E-02) number of electron 1120.0000001 magnetization augmentation part 69.9074647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5875 0.9409 0.2341 free energy = -0.134467402262E+04 energy without entropy= -0.134463126406E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.7066510E-03 (-0.5162362E-03) number of electron 1120.0000001 magnetization augmentation part 69.9729193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5808 0.9927 0.6096 0.1401 free energy = -0.134467331597E+04 energy without entropy= -0.134464202893E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.2823451E-03 (-0.2822048E-03) number of electron 1120.0000001 magnetization augmentation part 69.9290512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8227 1.9368 0.9670 0.2598 0.1270 free energy = -0.134467303363E+04 energy without entropy= -0.134463332549E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.3574511E-03 (-0.3603147E-03) number of electron 1120.0000001 magnetization augmentation part 69.9442540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8976 2.2242 0.9415 0.9415 0.2542 0.1268 free energy = -0.134467267618E+04 energy without entropy= -0.134463580124E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.1295480E-04 (-0.1679789E-04) number of electron 1120.0000001 magnetization augmentation part 69.9442540 magnetization free energy = -0.134467268913E+04 energy without entropy= -0.134463520829E+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 -40.1442 2 -40.0992 3 -39.8844 4 -39.8844 5 -44.3044 6 -44.3044 7 -42.8988 8 -42.8988 9 -42.8353 10 -42.9386 11 -41.4372 12 -41.4372 13 -39.9306 14 -39.9306 15 -42.7981 16 -42.7981 17 -94.9255 18 -94.9255 19 -94.9217 20 -94.9217 21 -99.5499 22 -99.5499 23 -99.1449 24 -99.1449 25 -96.5490 26 -96.5490 27 -98.3942 28 -98.3942 29 -96.2911 30 -96.2911 31 -98.1735 32 -98.1735 33 -74.7435 34 -74.7435 35 -74.7283 36 -74.7283 37 -74.6870 38 -74.6870 39 -74.8232 40 -74.8232 41 -74.8307 42 -74.8307 43 -74.6551 44 -74.6551 45 -74.0993 46 -74.0993 47 -74.0950 48 -74.0950 49 -76.3269 50 -75.9456 51 -75.9456 52 -75.9967 53 -75.9967 54 -78.6904 55 -78.6904 56 -79.0078 57 -79.0078 58 -78.9806 59 -78.9806 60 -79.1860 61 -79.1860 62 -78.7811 63 -78.7811 64 -78.7873 65 -78.7873 66 -79.3694 67 -79.3694 68 -78.6031 69 -78.6031 70 -79.3681 71 -80.2362 72 -80.2362 73 -79.2222 74 -79.2222 75 -79.4529 76 -79.4529 77 -80.0065 78 -80.0065 79 -79.3498 80 -75.7926 81 -75.7926 82 -77.7990 83 -77.7990 84 -75.9923 85 -75.9923 86 -77.9634 87 -77.9634 88 -76.0099 89 -76.0099 90 -77.9665 91 -77.9665 92 -76.1900 93 -76.1900 94 -78.1310 95 -78.1310 96 -75.9389 97 -75.9389 98 -77.9858 99 -77.9858 100 -75.9531 101 -75.9531 102 -77.8898 103 -77.8898 104 -76.3286 105 -76.3286 106 -77.7639 107 -77.7639 108 -75.7670 109 -75.7670 110 -77.3772 111 -77.3772 112 -76.6584 113 -78.5701 114 -78.8781 115 -78.1975 116 -76.2473 117 -76.4679 118 -77.4631 119 -77.4631 120 -80.2099 121 -80.2099 122 -77.6376 123 -77.6376 124 -76.2935 125 -76.2935 126 -78.2242 127 -78.2242 128 -76.6627 129 -76.6627 130 -78.9098 131 -78.9098 132 -77.1825 133 -77.1825 134 -80.6454 135 -80.6454 136 -77.8036 137 -77.8036 138 -79.5446 139 -77.7775 140 -77.2495 141 -40.1499 142 -40.3075 143 -39.5858 144 -39.5858 145 -39.2148 146 -39.2148 147 -39.5899 148 -39.5899 149 -39.1857 150 -39.1857 151 -43.2895 152 -43.1166 153 -43.1679 154 -43.1679 155 -43.4560 156 -43.4560 157 -42.9890 158 -42.9890 159 -42.8347 160 -42.8347 161 -43.2506 162 -43.2506 163 -43.1386 164 -43.1386 165 -43.5904 166 -43.5904 167 -42.7996 168 -42.7996 169 -43.1539 170 -43.2051 171 -40.5034 172 -41.6048 173 -40.4835 174 -42.6272 175 -42.3926 176 -40.7509 177 -39.8474 178 -40.2821 179 -42.8140 180 -42.5291 181 -40.1903 182 -40.3786 183 -40.8436 184 -40.8436 185 -43.1573 186 -43.1573 187 -40.5614 188 -40.5614 189 -40.7587 190 -40.7587 191 -43.3613 192 -43.3613 193 -41.3316 194 -41.3316 195 -39.9936 196 -39.9936 197 -41.2068 198 -41.2068 199 -39.9032 200 -39.9032 201 -41.8773 202 -41.8773 203 -40.4773 204 -40.4773 205 -42.4915 206 -42.4915 207 -40.3178 208 -40.3178 209 -42.2316 210 -42.2316 211 -40.8204 212 -40.8204 213 -43.7669 214 -43.7669 215 -41.2460 216 -41.2460 217 -40.0236 218 -40.0236 219 -44.2991 220 -44.2991 221 -41.4820 222 -41.4820 223 -42.8756 224 -40.9724 225 -41.0027 226 -43.3731 227 -41.4130 228 -40.9641 229 -41.0169 230 -39.9987 231 -39.8611 232 -39.8611 233 -40.0550 234 -38.1108 235 -37.5438 236 -37.1559 237 -40.5265 238 -37.9007 239 -37.0370 240 -37.0370 241 -40.6084 242 -40.6084 243 -37.6223 244 -37.6223 245 -98.6699 246 -98.1160 247 -98.1139 248 -98.1139 249 -96.1129 250 -98.1294 251 -96.4950 252 -95.4491 253 -97.4322 254 -96.1976 255 -95.5027 256 -95.5027 257 -98.1036 258 -98.1036 259 -95.9485 260 -95.9485 E-fermi : -0.6787 XC(G=0): -5.2804 alpha+bet : -4.4302 Fermi energy: -0.6786556444 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7195 2.00000 2 -33.3224 2.00000 3 -33.3222 2.00000 4 -33.2383 2.00000 5 -32.7720 2.00000 6 -32.7263 2.00000 7 -32.5963 2.00000 8 -32.5961 2.00000 9 -30.8312 2.00000 10 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4.06321 0.009119 0.020422 0.012504 2.55734 13.69919 6.34900 0.007144 -0.019947 0.006871 2.55734 2.35641 6.34900 0.007144 0.019947 0.006871 1.21265 14.33031 6.87881 -0.001778 0.020063 0.005459 1.21265 1.72529 6.87881 -0.001778 -0.020063 0.005459 7.75850 10.25228 6.95770 0.005610 0.020081 0.017039 7.75850 5.80332 6.95770 0.005610 -0.020081 0.017039 6.27500 9.68622 6.85544 0.051353 0.002004 -0.019732 6.27500 6.36938 6.85544 0.051353 -0.002004 -0.019732 0.74588 10.04633 3.97742 -0.010385 -0.011882 -0.050182 0.74588 6.00927 3.97742 -0.010385 0.011882 -0.050182 1.30715 11.17725 4.90183 0.002492 0.046382 0.000614 1.30715 4.87835 4.90183 0.002492 -0.046382 0.000614 2.53910 8.02780 1.77660 0.061714 0.000000 -0.048565 3.87869 8.02780 0.90657 0.017087 0.000000 0.017835 0.27035 0.00000 15.93585 0.012586 0.000000 -0.014541 5.48002 8.02780 9.82654 0.001149 0.000000 0.027465 9.16210 0.00000 17.33499 0.005586 0.000000 0.032744 6.38716 8.02780 8.56769 0.013399 0.000000 -0.003271 6.29848 0.00000 6.29165 0.006067 0.000000 0.015548 1.10612 0.00000 9.65724 0.017344 0.000000 0.036829 5.00360 8.02780 16.21269 -0.001553 0.000000 0.074667 9.08002 8.02780 19.76688 0.028954 0.000000 0.010656 5.75569 0.00000 7.74931 0.029785 0.000000 -0.005864 1.61773 0.00000 8.17170 -0.021284 0.000000 -0.006674 4.44923 8.02780 17.68281 0.006352 0.000000 0.027065 0.35197 8.02780 18.46738 0.002768 0.000000 0.002381 5.63999 2.49098 12.87208 0.007142 -0.000687 0.013753 5.63999 13.56462 12.87208 0.007142 0.000687 0.013753 1.50560 2.62002 2.65373 -0.000587 0.014212 0.010958 1.50560 13.43558 2.65373 -0.000587 -0.014212 0.010958 0.28679 10.40201 12.77191 -0.009596 0.008820 -0.011634 0.28679 5.65359 12.77191 -0.009596 -0.008820 -0.011634 6.43381 1.92827 14.12471 -0.002823 -0.001331 0.018312 6.43381 14.12733 14.12471 -0.002823 0.001331 0.018312 0.54006 2.15577 1.51546 -0.039506 -0.028232 -0.016653 0.54006 13.89983 1.51546 -0.039506 0.028232 -0.016653 8.94321 9.94742 11.57383 0.007798 0.005848 -0.003993 8.94321 6.10818 11.57383 0.007798 -0.005848 -0.003993 1.31710 5.89078 16.28301 0.011023 -0.002228 -0.012935 1.31710 10.16482 16.28301 0.011023 0.002228 -0.012935 4.71809 13.88600 9.48019 -0.014554 0.009458 0.007605 4.71809 2.16960 9.48019 -0.014554 -0.009458 0.007605 9.58207 6.37174 16.92684 -0.028926 0.029028 0.026608 9.58207 9.68386 16.92684 -0.028926 -0.029028 0.026608 6.08222 14.29989 8.87953 0.038251 0.004273 -0.007550 6.08222 1.75571 8.87953 0.038251 -0.004273 -0.007550 6.54669 2.11030 16.76923 -0.023820 0.018762 0.044420 6.54669 13.94530 16.76923 -0.023820 -0.018762 0.044420 9.23388 10.21659 9.10134 0.008404 -0.007642 -0.006300 9.23388 5.83901 9.10134 0.008404 0.007642 -0.006300 5.02683 1.65751 16.72355 0.022272 -0.002253 0.018917 5.02683 14.39809 16.72355 0.022272 0.002253 0.018917 1.10719 9.76344 8.85943 -0.005022 0.022210 -0.030181 1.10719 6.29216 8.85943 -0.005022 -0.022210 -0.030181 9.28760 2.04180 13.86069 0.002370 -0.017961 0.012156 9.28760 14.01380 13.86069 0.002370 0.017961 0.012156 7.35808 2.11037 1.72297 -0.029560 -0.036063 0.001502 7.35808 13.94523 1.72297 -0.029560 0.036063 0.001502 6.22919 10.05793 11.95054 -0.008464 0.016307 -0.015273 6.22919 5.99767 11.95054 -0.008464 -0.016307 -0.015273 0.08679 3.18269 14.86140 0.006375 0.018628 0.005325 0.08679 12.87291 14.86140 0.006375 -0.018628 0.005325 6.99477 3.60806 1.27170 -0.049370 0.038535 -0.024502 6.99477 12.44754 1.27170 -0.049370 -0.038535 -0.024502 5.98288 11.28156 11.02082 -0.005657 -0.012009 -0.013726 5.98288 4.77404 11.02082 -0.005657 0.012009 -0.013726 5.91514 0.00000 3.82321 -0.007335 0.000000 0.014376 1.25246 0.00000 11.89491 -0.014632 0.000000 0.010827 4.69686 8.02780 13.70441 0.011991 0.000000 -0.046851 4.57086 0.00000 4.65355 0.007592 0.000000 0.026569 2.69003 0.00000 11.13170 -0.013065 0.000000 -0.015130 3.34043 8.02780 14.53804 -0.009022 0.000000 0.015690 8.04725 8.02780 1.71107 -0.016069 0.000000 0.005388 4.56267 8.02780 4.09317 0.004870 0.000000 0.009632 5.63498 13.03236 4.29962 -0.002144 -0.001647 0.010135 5.63498 3.02324 4.29962 -0.002144 0.001647 0.010135 0.13692 0.00000 4.19147 -0.018743 0.000000 -0.032689 7.09542 0.00000 11.86253 0.007491 0.000000 0.001505 8.44540 8.02780 14.18135 0.005379 0.000000 0.011583 3.42733 0.00000 14.09917 0.002307 0.000000 0.013815 3.56384 0.00000 1.40220 -0.024708 0.000000 -0.002662 2.42379 8.02780 11.69979 -0.001412 0.000000 0.004788 4.43167 4.98471 14.17273 -0.005859 -0.003781 0.003296 4.43167 11.07089 14.17273 -0.005859 0.003781 0.003296 2.77885 5.15710 2.01466 0.014821 -0.013995 0.000578 2.77885 10.89850 2.01466 0.014821 0.013995 0.000578 1.62279 12.88024 12.00763 0.010257 -0.014546 -0.007988 1.62279 3.17536 12.00763 0.010257 0.014546 -0.007988 1.28072 8.02780 3.43638 -0.004314 0.000000 0.005408 7.55260 8.02780 4.95782 0.012555 0.000000 -0.009100 2.83812 14.16451 3.83996 -0.014828 0.001671 -0.007706 2.83812 1.89109 3.83996 -0.014828 -0.001671 -0.007706 0.22468 0.00000 13.53095 -0.024818 0.000000 0.021158 6.64212 0.00000 1.93300 0.000681 0.000000 0.003679 5.67829 8.02780 11.86944 0.002859 0.000000 0.009446 6.45451 0.00000 14.91073 0.007636 0.000000 -0.002947 0.57115 0.00000 1.06637 0.004133 0.000000 0.012042 9.03123 8.02780 10.43401 -0.000160 0.000000 0.026850 1.56078 6.22307 14.05219 0.001452 -0.002974 0.005259 1.56078 9.83253 14.05219 0.001452 0.002974 0.005259 5.68333 5.95220 1.39625 -0.012316 -0.019722 -0.006278 5.68333 10.10340 1.39625 -0.012316 0.019722 -0.006278 4.39782 14.25686 11.43305 0.013927 -0.000870 -0.010037 4.39782 1.79874 11.43305 0.013927 0.000870 -0.010037 ----------------------------------------------------------------------------------- total drift: -0.113012 -0.000000 -0.097793 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7114025190 eV energy without entropy= -1366.6739216775 energy(sigma->0) = -1366.69266210 d Force = 0.7092842E-02[ 0.516E-02, 0.902E-02] d Energy = 0.7063622E-02 0.292E-04 d Force = 0.1370700E+03[ 0.137E+03, 0.137E+03] d Ewald = 0.1370700E+03 0.537E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007064 1 .order -0.007093 -0.009025 -0.005161 (g-gl).g = 0.319E-01 g.g = 0.311E-01 gl.gl = 0.319E-01 g(Force) = 0.311E-01 g(Stress)= 0.000E+00 ortho =-0.125E-04 gamma = 1.00267 trial = 0.28994 opt step = 0.67717 (harmonic = 0.67717) maximal distance =0.01064371 next E = -1366.714878 (d E = -0.01054) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3973146E-03 (-0.3835195E+00) number of electron 1119.9999996 magnetization augmentation part 69.9368443 magnetization free energy = -0.134467227886E+04 energy without entropy= -0.134463516984E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.9318053E-02 (-0.1042133E-01) number of electron 1119.9999996 magnetization augmentation part 69.9532441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8622 0.8622 free energy = -0.134468159691E+04 energy without entropy= -0.134464702293E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.3943362E-02 (-0.1418236E-02) number of electron 1119.9999996 magnetization augmentation part 69.8532202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5545 0.9433 0.1657 free energy = -0.134468554028E+04 energy without entropy= -0.134463759622E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4296355E-02 (-0.5996225E-03) number of electron 1119.9999996 magnetization augmentation part 69.9669161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6570 1.0482 0.7978 0.1251 free energy = -0.134468124392E+04 energy without entropy= -0.134465005459E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1356915E-03 (-0.7064767E-03) number of electron 1119.9999996 magnetization augmentation part 69.9224253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8321 1.9684 0.9667 0.2718 0.1216 free energy = -0.134468137961E+04 energy without entropy= -0.134464168474E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.7087699E-03 (-0.8671928E-03) number of electron 1119.9999996 magnetization augmentation part 69.9408246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9077 2.2377 0.9612 0.9612 0.1214 0.2571 free energy = -0.134468067084E+04 energy without entropy= -0.134464446757E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.2394096E-05 (-0.3772130E-04) number of electron 1119.9999996 magnetization augmentation part 69.9408246 magnetization free energy = -0.134468067324E+04 energy without entropy= -0.134464347027E+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 -40.1512 2 -40.0840 3 -39.8757 4 -39.8757 5 -44.3052 6 -44.3052 7 -42.9020 8 -42.9020 9 -42.8387 10 -42.9354 11 -41.4389 12 -41.4389 13 -39.9269 14 -39.9269 15 -42.7999 16 -42.7999 17 -94.9276 18 -94.9276 19 -94.9186 20 -94.9186 21 -99.5582 22 -99.5582 23 -99.1455 24 -99.1455 25 -96.5508 26 -96.5508 27 -98.3911 28 -98.3911 29 -96.2835 30 -96.2835 31 -98.1742 32 -98.1742 33 -74.7306 34 -74.7306 35 -74.7261 36 -74.7261 37 -74.6853 38 -74.6853 39 -74.8356 40 -74.8356 41 -74.8249 42 -74.8249 43 -74.6398 44 -74.6398 45 -74.0985 46 -74.0985 47 -74.1064 48 -74.1064 49 -76.3208 50 -75.9416 51 -75.9416 52 -75.9908 53 -75.9908 54 -78.6936 55 -78.6936 56 -79.0185 57 -79.0185 58 -78.9842 59 -78.9842 60 -79.1928 61 -79.1928 62 -78.7791 63 -78.7791 64 -78.7942 65 -78.7942 66 -79.3771 67 -79.3771 68 -78.5944 69 -78.5944 70 -79.3683 71 -80.2387 72 -80.2387 73 -79.2242 74 -79.2242 75 -79.4581 76 -79.4581 77 -80.0129 78 -80.0129 79 -79.3500 80 -75.7922 81 -75.7922 82 -77.8047 83 -77.8047 84 -75.9875 85 -75.9875 86 -77.9635 87 -77.9635 88 -76.0055 89 -76.0055 90 -77.9679 91 -77.9679 92 -76.1953 93 -76.1953 94 -78.1211 95 -78.1211 96 -75.9230 97 -75.9230 98 -77.9806 99 -77.9806 100 -75.9502 101 -75.9502 102 -77.8969 103 -77.8969 104 -76.3378 105 -76.3378 106 -77.7631 107 -77.7631 108 -75.7581 109 -75.7581 110 -77.3715 111 -77.3715 112 -76.6491 113 -78.5720 114 -78.8818 115 -78.2027 116 -76.2508 117 -76.4729 118 -77.4638 119 -77.4638 120 -80.2101 121 -80.2101 122 -77.6342 123 -77.6342 124 -76.2986 125 -76.2986 126 -78.2192 127 -78.2192 128 -76.6601 129 -76.6601 130 -78.9108 131 -78.9108 132 -77.1748 133 -77.1748 134 -80.6401 135 -80.6401 136 -77.8046 137 -77.8046 138 -79.5451 139 -77.7699 140 -77.2572 141 -40.1559 142 -40.2936 143 -39.5765 144 -39.5765 145 -39.2186 146 -39.2186 147 -39.5889 148 -39.5889 149 -39.1833 150 -39.1833 151 -43.2958 152 -43.1166 153 -43.1704 154 -43.1704 155 -43.4491 156 -43.4491 157 -42.9904 158 -42.9904 159 -42.8179 160 -42.8179 161 -43.2495 162 -43.2495 163 -43.1448 164 -43.1448 165 -43.5990 166 -43.5990 167 -42.8295 168 -42.8295 169 -43.1630 170 -43.2006 171 -40.5048 172 -41.6080 173 -40.4766 174 -42.6200 175 -42.3953 176 -40.7628 177 -39.8479 178 -40.3071 179 -42.8126 180 -42.5254 181 -40.1918 182 -40.3681 183 -40.8398 184 -40.8398 185 -43.1480 186 -43.1480 187 -40.5423 188 -40.5423 189 -40.7555 190 -40.7555 191 -43.3583 192 -43.3583 193 -41.3287 194 -41.3287 195 -39.9938 196 -39.9938 197 -41.2001 198 -41.2001 199 -39.9030 200 -39.9030 201 -41.8688 202 -41.8688 203 -40.4754 204 -40.4754 205 -42.4928 206 -42.4928 207 -40.3018 208 -40.3018 209 -42.2372 210 -42.2372 211 -40.8061 212 -40.8061 213 -43.7573 214 -43.7573 215 -41.2467 216 -41.2467 217 -40.0110 218 -40.0110 219 -44.2918 220 -44.2918 221 -41.4800 222 -41.4800 223 -42.8700 224 -40.9694 225 -41.0161 226 -43.3765 227 -41.4129 228 -40.9816 229 -41.0199 230 -39.9998 231 -39.8624 232 -39.8624 233 -40.0578 234 -38.1060 235 -37.5482 236 -37.1494 237 -40.5270 238 -37.8994 239 -37.0387 240 -37.0387 241 -40.6082 242 -40.6082 243 -37.6212 244 -37.6212 245 -98.6696 246 -98.1215 247 -98.1162 248 -98.1162 249 -96.1046 250 -98.1306 251 -96.4948 252 -95.4452 253 -97.4334 254 -96.1994 255 -95.5109 256 -95.5109 257 -98.1105 258 -98.1105 259 -95.9460 260 -95.9460 E-fermi : -0.6786 XC(G=0): -5.2822 alpha+bet : -4.4302 Fermi energy: -0.6786042459 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7226 2.00000 2 -33.3222 2.00000 3 -33.3220 2.00000 4 -33.2387 2.00000 5 -32.7749 2.00000 6 -32.7274 2.00000 7 -32.5977 2.00000 8 -32.5975 2.00000 9 -30.8263 2.00000 10 -30.6347 2.00000 11 -30.3501 2.00000 12 -30.3500 2.00000 13 -30.2715 2.00000 14 -29.8869 2.00000 15 -29.7742 2.00000 16 -29.7740 2.00000 17 -27.9747 2.00000 18 -27.9677 2.00000 19 -27.4953 2.00000 20 -27.4902 2.00000 21 -26.7874 2.00000 22 -26.7817 2.00000 23 -26.5868 2.00000 24 -26.5816 2.00000 25 -25.2064 2.00000 26 -25.2051 2.00000 27 -24.9385 2.00000 28 -24.9317 2.00000 29 -24.7949 2.00000 30 -24.7918 2.00000 31 -24.7403 2.00000 32 -24.7379 2.00000 33 -24.6470 2.00000 34 -24.6423 2.00000 35 -24.5803 2.00000 36 -24.5771 2.00000 37 -24.2240 2.00000 38 -24.1518 2.00000 39 -24.1381 2.00000 40 -24.0921 2.00000 41 -24.0704 2.00000 42 -24.0403 2.00000 43 -24.0046 2.00000 44 -23.8194 2.00000 45 -23.7983 2.00000 46 -23.7713 2.00000 47 -23.7535 2.00000 48 -23.6932 2.00000 49 -23.6440 2.00000 50 -23.5767 2.00000 51 -23.5655 2.00000 52 -23.5521 2.00000 53 -23.3860 2.00000 54 -23.3377 2.00000 55 -23.3189 2.00000 56 -23.3129 2.00000 57 -23.3046 2.00000 58 -23.3046 2.00000 59 -23.2616 2.00000 60 -23.2551 2.00000 61 -23.2140 2.00000 62 -23.1703 2.00000 63 -23.1651 2.00000 64 -22.9941 2.00000 65 -22.9605 2.00000 66 -22.9374 2.00000 67 -22.6463 2.00000 68 -22.6405 2.00000 69 -22.6372 2.00000 70 -22.6333 2.00000 71 -22.5404 2.00000 72 -22.5358 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13.88640 9.48026 -0.010148 0.007060 0.004247 4.71845 2.16920 9.48026 -0.010148 -0.007060 0.004247 9.58120 6.37498 16.93014 -0.010859 0.017626 0.028293 9.58120 9.68062 16.93014 -0.010859 -0.017626 0.028293 6.08295 14.29996 8.87930 0.033432 -0.003635 -0.007565 6.08295 1.75564 8.87930 0.033432 0.003635 -0.007565 6.55021 2.10986 16.77235 -0.017660 0.017421 0.040720 6.55021 13.94574 16.77235 -0.017660 -0.017421 0.040720 9.23538 10.21522 9.10269 0.004591 -0.005422 -0.003495 9.23538 5.84038 9.10269 0.004591 0.005422 -0.003495 5.02999 1.65621 16.72356 0.055718 0.023887 0.046002 5.02999 14.39939 16.72356 0.055718 -0.023887 0.046002 1.10838 9.76525 8.85788 0.015164 0.006499 -0.021368 1.10838 6.29035 8.85788 0.015164 -0.006499 -0.021368 9.28785 2.04195 13.86242 0.003251 0.006429 0.016349 9.28785 14.01365 13.86242 0.003251 -0.006429 0.016349 7.35346 2.11068 1.72061 -0.027266 -0.009275 0.006801 7.35346 13.94492 1.72061 -0.027266 0.009275 0.006801 6.22752 10.05753 11.95007 -0.006645 0.011664 -0.011299 6.22752 5.99807 11.95007 -0.006645 -0.011664 -0.011299 0.08685 3.18495 14.86259 0.001332 0.009142 -0.011029 0.08685 12.87065 14.86259 0.001332 -0.009142 -0.011029 6.98435 3.61048 1.27779 -0.046189 0.038500 -0.029432 6.98435 12.44512 1.27779 -0.046189 -0.038500 -0.029432 5.98113 11.28181 11.02175 0.001742 -0.012516 0.001219 5.98113 4.77379 11.02175 0.001742 0.012516 0.001219 5.91424 0.00000 3.82163 -0.012658 0.000000 0.032275 1.25200 0.00000 11.89563 -0.019853 0.000000 0.026641 4.69677 8.02780 13.70676 0.019984 0.000000 -0.073493 4.57125 0.00000 4.65355 -0.002041 0.000000 0.027281 2.68937 0.00000 11.13297 0.005365 0.000000 -0.011020 3.34135 8.02780 14.54103 -0.040474 0.000000 0.008090 8.04376 8.02780 1.70798 -0.010186 0.000000 0.007367 4.56099 8.02780 4.09301 0.003526 0.000000 0.008517 5.63482 13.03299 4.29861 -0.003593 -0.001655 0.010735 5.63482 3.02261 4.29861 -0.003593 0.001655 0.010735 0.13553 0.00000 4.18755 -0.018987 0.000000 -0.023137 7.09575 0.00000 11.86275 0.007986 0.000000 0.002544 8.44580 8.02780 14.18248 0.003228 0.000000 0.007079 3.42799 0.00000 14.09918 -0.006461 0.000000 0.015909 3.56045 0.00000 1.39745 -0.025825 0.000000 0.001519 2.42277 8.02780 11.69986 -0.001255 0.000000 -0.000817 4.43049 4.98587 14.17426 0.000220 -0.010821 0.001798 4.43049 11.06973 14.17426 0.000220 0.010821 0.001798 2.77871 5.15582 2.01548 0.015987 -0.014435 -0.000693 2.77871 10.89978 2.01548 0.015987 0.014435 -0.000693 1.62344 12.87766 12.00832 0.010705 -0.007990 -0.005988 1.62344 3.17794 12.00832 0.010705 0.007990 -0.005988 1.28003 8.02780 3.43330 -0.003800 0.000000 0.000670 7.55266 8.02780 4.95668 0.011303 0.000000 -0.009060 2.83834 14.16411 3.83677 -0.019496 0.001054 -0.009685 2.83834 1.89149 3.83677 -0.019496 -0.001054 -0.009685 0.22408 0.00000 13.53132 -0.026189 0.000000 0.024141 6.63818 0.00000 1.93043 0.001283 0.000000 0.004105 5.67751 8.02780 11.87053 0.003264 0.000000 0.007419 6.45381 0.00000 14.91157 0.007846 0.000000 -0.005038 0.56784 0.00000 1.06465 0.004770 0.000000 0.011494 9.03083 8.02780 10.43360 -0.001496 0.000000 0.025526 1.55981 6.22285 14.05087 0.001294 -0.002674 0.010230 1.55981 9.83275 14.05087 0.001294 0.002674 0.010230 5.68325 5.94993 1.39321 -0.015328 -0.020774 -0.005708 5.68325 10.10567 1.39321 -0.015328 0.020774 -0.005708 4.39860 14.25664 11.43189 0.014199 -0.003126 -0.002586 4.39860 1.79896 11.43189 0.014199 0.003126 -0.002586 ----------------------------------------------------------------------------------- total drift: -0.192305 0.000000 -0.079965 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7149919994 eV energy without entropy= -1366.6777890384 energy(sigma->0) = -1366.69639052 d Force = 0.3513198E-02[ 0.134E-03, 0.689E-02] d Energy = 0.3589480E-02-0.763E-04 d Force = 0.1830418E+03[ 0.183E+03, 0.183E+03] d Ewald = 0.1830419E+03-0.450E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6966819E-02 (-0.2530574E+00) number of electron 1119.9999998 magnetization augmentation part 69.9369017 magnetization free energy = -0.134468763766E+04 energy without entropy= -0.134465006239E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.6605146E-02 (-0.7220064E-02) number of electron 1119.9999998 magnetization augmentation part 69.9629142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7409 0.7409 free energy = -0.134469424281E+04 energy without entropy= -0.134466150188E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.6245603E-02 (-0.1286085E-02) number of electron 1119.9999998 magnetization augmentation part 69.8317089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5361 0.9270 0.1452 free energy = -0.134470048841E+04 energy without entropy= -0.134465075096E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.6969966E-02 (-0.3215852E-03) number of electron 1119.9999998 magnetization augmentation part 69.9644092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6542 1.1091 0.7303 0.1233 free energy = -0.134469351844E+04 energy without entropy= -0.134466138659E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2152256E-03 (-0.8012793E-03) number of electron 1119.9999998 magnetization augmentation part 69.9286171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8452 1.9976 0.9721 0.1213 0.2899 free energy = -0.134469373367E+04 energy without entropy= -0.134465458396E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.5642315E-03 (-0.8406112E-03) number of electron 1119.9999998 magnetization augmentation part 69.9414287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9105 2.2639 0.9484 0.9484 0.2703 0.1213 free energy = -0.134469316944E+04 energy without entropy= -0.134465648669E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.1087399E-04 (-0.4517280E-04) number of electron 1119.9999998 magnetization augmentation part 69.9414287 magnetization free energy = -0.134469315856E+04 energy without entropy= -0.134465601867E+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 -40.1535 2 -40.0842 3 -39.8845 4 -39.8845 5 -44.3025 6 -44.3025 7 -42.9032 8 -42.9032 9 -42.8470 10 -42.9342 11 -41.4416 12 -41.4416 13 -39.9337 14 -39.9337 15 -42.7969 16 -42.7969 17 -94.9275 18 -94.9275 19 -94.9139 20 -94.9139 21 -99.5544 22 -99.5544 23 -99.1437 24 -99.1437 25 -96.5562 26 -96.5562 27 -98.3921 28 -98.3921 29 -96.2902 30 -96.2902 31 -98.1755 32 -98.1755 33 -74.7301 34 -74.7301 35 -74.7350 36 -74.7350 37 -74.6846 38 -74.6846 39 -74.8358 40 -74.8358 41 -74.8266 42 -74.8266 43 -74.6472 44 -74.6472 45 -74.0884 46 -74.0884 47 -74.0965 48 -74.0965 49 -76.3260 50 -75.9433 51 -75.9433 52 -75.9942 53 -75.9942 54 -78.6900 55 -78.6900 56 -79.0177 57 -79.0177 58 -78.9899 59 -78.9899 60 -79.1878 61 -79.1878 62 -78.7778 63 -78.7778 64 -78.7945 65 -78.7945 66 -79.3724 67 -79.3724 68 -78.5922 69 -78.5922 70 -79.3696 71 -80.2384 72 -80.2384 73 -79.2245 74 -79.2245 75 -79.4609 76 -79.4609 77 -80.0085 78 -80.0085 79 -79.3484 80 -75.7992 81 -75.7992 82 -77.8083 83 -77.8083 84 -75.9973 85 -75.9973 86 -77.9567 87 -77.9567 88 -76.0156 89 -76.0156 90 -77.9674 91 -77.9674 92 -76.1973 93 -76.1973 94 -78.1321 95 -78.1321 96 -75.9222 97 -75.9222 98 -77.9777 99 -77.9777 100 -75.9580 101 -75.9580 102 -77.8846 103 -77.8846 104 -76.3364 105 -76.3364 106 -77.7625 107 -77.7625 108 -75.7657 109 -75.7657 110 -77.3882 111 -77.3882 112 -76.6498 113 -78.5689 114 -78.8890 115 -78.2038 116 -76.2553 117 -76.4777 118 -77.4698 119 -77.4698 120 -80.2079 121 -80.2079 122 -77.6372 123 -77.6372 124 -76.3067 125 -76.3067 126 -78.2150 127 -78.2150 128 -76.6713 129 -76.6713 130 -78.9117 131 -78.9117 132 -77.1747 133 -77.1747 134 -80.6316 135 -80.6316 136 -77.8062 137 -77.8062 138 -79.5442 139 -77.7739 140 -77.2570 141 -40.1454 142 -40.3016 143 -39.5631 144 -39.5631 145 -39.2299 146 -39.2299 147 -39.5859 148 -39.5859 149 -39.2001 150 -39.2001 151 -43.3050 152 -43.1167 153 -43.1775 154 -43.1775 155 -43.4487 156 -43.4487 157 -42.9869 158 -42.9869 159 -42.8203 160 -42.8203 161 -43.2512 162 -43.2512 163 -43.1550 164 -43.1550 165 -43.5933 166 -43.5933 167 -42.8277 168 -42.8277 169 -43.1708 170 -43.1898 171 -40.4948 172 -41.6007 173 -40.4774 174 -42.6231 175 -42.4066 176 -40.7529 177 -39.8691 178 -40.2947 179 -42.8263 180 -42.5302 181 -40.1938 182 -40.3755 183 -40.8499 184 -40.8499 185 -43.1461 186 -43.1461 187 -40.5507 188 -40.5507 189 -40.7603 190 -40.7603 191 -43.3525 192 -43.3525 193 -41.3310 194 -41.3310 195 -39.9970 196 -39.9970 197 -41.1930 198 -41.1930 199 -39.9089 200 -39.9089 201 -41.8605 202 -41.8605 203 -40.4983 204 -40.4983 205 -42.4950 206 -42.4950 207 -40.3186 208 -40.3186 209 -42.2446 210 -42.2446 211 -40.8056 212 -40.8056 213 -43.7465 214 -43.7465 215 -41.2513 216 -41.2513 217 -40.0060 218 -40.0060 219 -44.2655 220 -44.2655 221 -41.4781 222 -41.4781 223 -42.8789 224 -40.9660 225 -40.9981 226 -43.3782 227 -41.4193 228 -40.9812 229 -41.0190 230 -39.9999 231 -39.8612 232 -39.8612 233 -40.0560 234 -38.1084 235 -37.5498 236 -37.1520 237 -40.5229 238 -37.9036 239 -37.0443 240 -37.0443 241 -40.6052 242 -40.6052 243 -37.6265 244 -37.6265 245 -98.6659 246 -98.1210 247 -98.1130 248 -98.1130 249 -96.1070 250 -98.1254 251 -96.4986 252 -95.4471 253 -97.4309 254 -96.2017 255 -95.5172 256 -95.5172 257 -98.1129 258 -98.1129 259 -95.9477 260 -95.9477 E-fermi : -0.6756 XC(G=0): -5.2853 alpha+bet : -4.4302 Fermi energy: -0.6756348553 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7216 2.00000 2 -33.3193 2.00000 3 -33.3191 2.00000 4 -33.2346 2.00000 5 -32.7730 2.00000 6 -32.7274 2.00000 7 -32.5966 2.00000 8 -32.5964 2.00000 9 -30.8287 2.00000 10 -30.6389 2.00000 11 -30.3552 2.00000 12 -30.3552 2.00000 13 -30.2731 2.00000 14 -29.8894 2.00000 15 -29.7798 2.00000 16 -29.7797 2.00000 17 -27.9843 2.00000 18 -27.9774 2.00000 19 -27.4949 2.00000 20 -27.4897 2.00000 21 -26.7870 2.00000 22 -26.7813 2.00000 23 -26.5879 2.00000 24 -26.5828 2.00000 25 -25.1910 2.00000 26 -25.1897 2.00000 27 -24.9423 2.00000 28 -24.9354 2.00000 29 -24.7919 2.00000 30 -24.7888 2.00000 31 -24.7378 2.00000 32 -24.7355 2.00000 33 -24.6464 2.00000 34 -24.6417 2.00000 35 -24.5754 2.00000 36 -24.5722 2.00000 37 -24.2277 2.00000 38 -24.1569 2.00000 39 -24.1433 2.00000 40 -24.0964 2.00000 41 -24.0731 2.00000 42 -24.0431 2.00000 43 -24.0030 2.00000 44 -23.8215 2.00000 45 -23.8014 2.00000 46 -23.7816 2.00000 47 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8.02780 7.52470 0.002106 0.000000 -0.021843 6.91620 10.48713 2.80503 0.010410 0.000995 -0.002579 6.91620 5.56847 2.80503 0.010410 -0.000995 -0.002579 7.73899 9.88052 4.05889 -0.003173 -0.004346 -0.009027 7.73899 6.17508 4.05889 -0.003173 0.004346 -0.009027 2.55851 13.69507 6.34912 -0.002484 -0.010545 0.026892 2.55851 2.36053 6.34912 -0.002484 0.010545 0.026892 1.21223 14.32944 6.87353 0.038598 -0.002128 0.021486 1.21223 1.72616 6.87353 0.038598 0.002128 0.021486 7.76526 10.26019 6.96517 -0.007788 0.016796 0.020632 7.76526 5.79541 6.96517 -0.007788 -0.016796 0.020632 6.28533 9.68620 6.85118 0.044854 -0.008173 -0.029627 6.28533 6.36940 6.85118 0.044854 0.008173 -0.029627 0.74884 10.04564 3.97270 0.001373 -0.024312 -0.026191 0.74884 6.00996 3.97270 0.001373 0.024312 -0.026191 1.30463 11.18166 4.89912 0.029884 0.019640 0.041045 1.30463 4.87394 4.89912 0.029884 -0.019640 0.041045 2.53881 8.02780 1.76572 0.043113 0.000000 0.011214 3.88001 8.02780 0.89835 -0.047707 0.000000 0.017378 0.26852 0.00000 15.94088 0.011665 0.000000 -0.002731 5.47983 8.02780 9.82579 0.003621 0.000000 -0.002192 9.16419 0.00000 17.34273 0.000620 0.000000 0.027668 6.38863 8.02780 8.56702 -0.002365 0.000000 0.004175 6.30225 0.00000 6.29141 -0.010638 0.000000 0.008198 1.10628 0.00000 9.65749 0.011298 0.000000 0.035077 5.00285 8.02780 16.21969 -0.018474 0.000000 0.033692 9.07765 8.02780 19.77409 0.018990 0.000000 0.030599 5.75983 0.00000 7.75072 0.007237 0.000000 -0.010685 1.61786 0.00000 8.17232 -0.022940 0.000000 -0.013052 4.44986 8.02780 17.69124 0.012436 0.000000 0.009001 0.35006 8.02780 18.47595 -0.043700 0.000000 0.009738 5.63974 2.49410 12.87546 0.012676 -0.006737 0.017969 5.63974 13.56150 12.87546 0.012676 0.006737 0.017969 1.50210 2.61815 2.65032 -0.020495 0.023131 -0.005309 1.50210 13.43745 2.65032 -0.020495 -0.023131 -0.005309 0.28571 10.40006 12.77218 -0.035012 0.025167 -0.035403 0.28571 5.65554 12.77218 -0.035012 -0.025167 -0.035403 6.43217 1.93133 14.13002 -0.002451 0.004207 0.003445 6.43217 14.12427 14.13002 -0.002451 -0.004207 0.003445 0.53268 2.15809 1.51102 -0.025143 -0.002031 0.005822 0.53268 13.89751 1.51102 -0.025143 0.002031 0.005822 8.94049 9.94624 11.57444 0.007637 0.011410 -0.004448 8.94049 6.10936 11.57444 0.007637 -0.011410 -0.004448 1.31497 5.89586 16.28447 -0.014279 0.007915 0.022584 1.31497 10.15974 16.28447 -0.014279 -0.007915 0.022584 4.71860 13.88681 9.48037 -0.002129 0.004254 -0.004598 4.71860 2.16879 9.48037 -0.002129 -0.004254 -0.004598 9.58036 6.37778 16.93313 -0.008272 0.014124 0.023947 9.58036 9.67782 16.93313 -0.008272 -0.014124 0.023947 6.08399 14.29997 8.87902 0.006566 -0.019336 -0.012513 6.08399 1.75563 8.87902 0.006566 0.019336 -0.012513 6.55275 2.10975 16.77538 0.027086 0.010867 0.011173 6.55275 13.94585 16.77538 0.027086 -0.010867 0.011173 9.23662 10.21405 9.10371 -0.000693 -0.004036 0.001755 9.23662 5.84155 9.10371 -0.000693 0.004036 0.001755 5.03326 1.65551 16.72420 0.040464 0.007338 0.027353 5.03326 14.40009 16.72420 0.040464 -0.007338 0.027353 1.10952 9.76677 8.85637 0.034195 -0.010141 -0.010582 1.10952 6.28883 8.85637 0.034195 0.010141 -0.010582 9.28810 2.04217 13.86401 0.003012 0.008563 0.016215 9.28810 14.01343 13.86401 0.003012 -0.008563 0.016215 7.34944 2.11080 1.71883 -0.026546 0.004450 0.009993 7.34944 13.94480 1.71883 -0.026546 -0.004450 0.009993 6.22611 10.05738 11.94955 -0.005327 0.000624 -0.006413 6.22611 5.99822 11.94955 -0.005327 -0.000624 -0.006413 0.08691 3.18686 14.86338 -0.007247 0.000358 -0.031194 0.08691 12.86874 14.86338 -0.007247 -0.000358 -0.031194 6.97548 3.61293 1.28220 -0.012822 0.005211 0.008225 6.97548 12.44267 1.28220 -0.012822 -0.005211 0.008225 5.97977 11.28184 11.02251 0.004051 -0.010191 0.001717 5.97977 4.77376 11.02251 0.004051 0.010191 0.001717 5.91336 0.00000 3.82081 -0.003323 0.000000 -0.004009 1.25137 0.00000 11.89657 -0.013358 0.000000 0.010689 4.69698 8.02780 13.70761 -0.004475 0.000000 -0.009535 4.57153 0.00000 4.65393 -0.010097 0.000000 0.021472 2.68891 0.00000 11.13382 0.018750 0.000000 -0.011468 3.34152 8.02780 14.54350 -0.029566 0.000000 0.009289 8.04086 8.02780 1.70564 -0.001746 0.000000 0.010799 4.55972 8.02780 4.09299 0.004649 0.000000 0.008379 5.63465 13.03347 4.29797 -0.006078 -0.000142 0.011845 5.63465 3.02213 4.29797 -0.006078 0.000142 0.011845 0.13416 0.00000 4.18413 -0.021987 0.000000 -0.023546 7.09613 0.00000 11.86296 0.003664 0.000000 0.005651 8.44617 8.02780 14.18347 -0.001305 0.000000 0.008045 3.42842 0.00000 14.09941 -0.007658 0.000000 0.016094 3.55741 0.00000 1.39372 -0.025539 0.000000 -0.006046 2.42195 8.02780 11.69990 -0.000641 0.000000 -0.004426 4.42956 4.98665 14.17549 0.003535 -0.007525 0.002417 4.42956 11.06895 14.17549 0.003535 0.007525 0.002417 2.77882 5.15460 2.01613 0.014530 -0.015231 -0.002216 2.77882 10.90100 2.01613 0.014530 0.015231 -0.002216 1.62410 12.87551 12.00878 0.008324 -0.006305 -0.004691 1.62410 3.18009 12.00878 0.008324 0.006305 -0.004691 1.27943 8.02780 3.43087 -0.003101 0.000000 -0.003486 7.55286 8.02780 4.95565 0.009119 0.000000 -0.006602 2.83824 14.16381 3.83410 -0.020379 0.000798 -0.009279 2.83824 1.89179 3.83410 -0.020379 -0.000798 -0.009279 0.22325 0.00000 13.53193 -0.023224 0.000000 0.023728 6.63509 0.00000 1.92845 0.001580 0.000000 0.001101 5.67693 8.02780 11.87150 0.000142 0.000000 0.006943 6.45336 0.00000 14.91216 0.007815 0.000000 -0.006424 0.56529 0.00000 1.06344 0.003529 0.000000 0.009565 9.03050 8.02780 10.43362 -0.002800 0.000000 0.024399 1.55906 6.22264 14.04996 0.005660 -0.001418 0.016881 1.55906 9.83296 14.04996 0.005660 0.001418 0.016881 5.68298 5.94785 1.39072 -0.018660 -0.021945 -0.006949 5.68298 10.10775 1.39072 -0.018660 0.021945 -0.006949 4.39940 14.25643 11.43094 0.012049 -0.003889 0.003135 4.39940 1.79917 11.43094 0.012049 0.003889 0.003135 ----------------------------------------------------------------------------------- total drift: -0.151994 0.000000 -0.072417 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7232374682 eV energy without entropy= -1366.6860975771 energy(sigma->0) = -1366.70466752 d Force = 0.8138559E-02[ 0.561E-02, 0.107E-01] d Energy = 0.8245469E-02-0.107E-03 d Force = 0.1444471E+03[ 0.144E+03, 0.144E+03] d Ewald = 0.1444472E+03-0.111E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008245 1 .order -0.008139 -0.010664 -0.005613 (g-gl).g = 0.336E-01 g.g = 0.372E-01 gl.gl = 0.311E-01 g(Force) = 0.372E-01 g(Stress)= 0.000E+00 ortho = 0.346E-03 gamma = 1.07957 trial = 0.28380 opt step = 0.59919 (harmonic = 0.59919) maximal distance =0.01054521 next E = -1366.726249 (d E = -0.01126) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8945155E-03 (-0.3122622E+00) number of electron 1120.0000002 magnetization augmentation part 69.9391968 magnetization free energy = -0.134469406395E+04 energy without entropy= -0.134465636132E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8210936E-02 (-0.8885404E-02) number of electron 1120.0000002 magnetization augmentation part 69.9703161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7469 0.7469 free energy = -0.134470227489E+04 energy without entropy= -0.134467049267E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.8790185E-02 (-0.3381401E-02) number of electron 1120.0000002 magnetization augmentation part 69.8153395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5424 0.9442 0.1406 free energy = -0.134471106507E+04 energy without entropy= -0.134466022336E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.9890527E-02 (-0.2202740E-02) number of electron 1120.0000002 magnetization augmentation part 69.9664859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6751 1.1445 0.7574 0.1234 free energy = -0.134470117455E+04 energy without entropy= -0.134466891475E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3904758E-03 (-0.9353720E-03) number of electron 1120.0000002 magnetization augmentation part 69.9302264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8527 2.0325 0.9678 0.1215 0.2891 free energy = -0.134470156502E+04 energy without entropy= -0.134466216048E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.6688376E-03 (-0.1030292E-02) number of electron 1120.0000002 magnetization augmentation part 69.9435737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9173 2.2966 0.9508 0.9508 0.1215 0.2670 free energy = -0.134470089618E+04 energy without entropy= -0.134466406317E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.2444195E-04 (-0.6315136E-04) number of electron 1120.0000002 magnetization augmentation part 69.9435737 magnetization free energy = -0.134470087174E+04 energy without entropy= -0.134466374886E+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 -40.1553 2 -40.0860 3 -39.8952 4 -39.8952 5 -44.2994 6 -44.2994 7 -42.9049 8 -42.9049 9 -42.8566 10 -42.9337 11 -41.4452 12 -41.4452 13 -39.9418 14 -39.9418 15 -42.7938 16 -42.7938 17 -94.9279 18 -94.9279 19 -94.9107 20 -94.9107 21 -99.5511 22 -99.5511 23 -99.1420 24 -99.1420 25 -96.5626 26 -96.5626 27 -98.3937 28 -98.3937 29 -96.2986 30 -96.2986 31 -98.1777 32 -98.1777 33 -74.7305 34 -74.7305 35 -74.7448 36 -74.7448 37 -74.6844 38 -74.6844 39 -74.8363 40 -74.8363 41 -74.8288 42 -74.8288 43 -74.6562 44 -74.6562 45 -74.0775 46 -74.0775 47 -74.0858 48 -74.0858 49 -76.3337 50 -75.9454 51 -75.9454 52 -75.9989 53 -75.9989 54 -78.6863 55 -78.6863 56 -79.0171 57 -79.0171 58 -78.9965 59 -78.9965 60 -79.1827 61 -79.1827 62 -78.7768 63 -78.7768 64 -78.7952 65 -78.7952 66 -79.3673 67 -79.3673 68 -78.5899 69 -78.5899 70 -79.3716 71 -80.2381 72 -80.2381 73 -79.2248 74 -79.2248 75 -79.4640 76 -79.4640 77 -80.0036 78 -80.0036 79 -79.3468 80 -75.8083 81 -75.8083 82 -77.8130 83 -77.8130 84 -76.0083 85 -76.0083 86 -77.9496 87 -77.9496 88 -76.0270 89 -76.0270 90 -77.9677 91 -77.9677 92 -76.1998 93 -76.1998 94 -78.1449 95 -78.1449 96 -75.9228 97 -75.9228 98 -77.9750 99 -77.9750 100 -75.9682 101 -75.9682 102 -77.8715 103 -77.8715 104 -76.3352 105 -76.3352 106 -77.7625 107 -77.7625 108 -75.7756 109 -75.7756 110 -77.4073 111 -77.4073 112 -76.6526 113 -78.5655 114 -78.8975 115 -78.2057 116 -76.2599 117 -76.4828 118 -77.4778 119 -77.4778 120 -80.2053 121 -80.2053 122 -77.6409 123 -77.6409 124 -76.3159 125 -76.3159 126 -78.2110 127 -78.2110 128 -76.6854 129 -76.6854 130 -78.9131 131 -78.9131 132 -77.1761 133 -77.1761 134 -80.6222 135 -80.6222 136 -77.8084 137 -77.8084 138 -79.5433 139 -77.7799 140 -77.2568 141 -40.1358 142 -40.3133 143 -39.5480 144 -39.5480 145 -39.2431 146 -39.2431 147 -39.5834 148 -39.5834 149 -39.2203 150 -39.2203 151 -43.3161 152 -43.1174 153 -43.1855 154 -43.1855 155 -43.4485 156 -43.4485 157 -42.9825 158 -42.9825 159 -42.8232 160 -42.8232 161 -43.2523 162 -43.2523 163 -43.1661 164 -43.1661 165 -43.5868 166 -43.5868 167 -42.8252 168 -42.8252 169 -43.1801 170 -43.1779 171 -40.4859 172 -41.5923 173 -40.4804 174 -42.6267 175 -42.4198 176 -40.7424 177 -39.8925 178 -40.2796 179 -42.8424 180 -42.5366 181 -40.1953 182 -40.3836 183 -40.8626 184 -40.8626 185 -43.1444 186 -43.1444 187 -40.5609 188 -40.5609 189 -40.7668 190 -40.7668 191 -43.3461 192 -43.3461 193 -41.3339 194 -41.3339 195 -40.0008 196 -40.0008 197 -41.1864 198 -41.1864 199 -39.9157 200 -39.9157 201 -41.8520 202 -41.8520 203 -40.5260 204 -40.5260 205 -42.4976 206 -42.4976 207 -40.3399 208 -40.3399 209 -42.2532 210 -42.2532 211 -40.8069 212 -40.8069 213 -43.7348 214 -43.7348 215 -41.2564 216 -41.2564 217 -40.0018 218 -40.0018 219 -44.2356 220 -44.2356 221 -41.4763 222 -41.4763 223 -42.8893 224 -40.9639 225 -40.9775 226 -43.3802 227 -41.4283 228 -40.9803 229 -41.0180 230 -40.0006 231 -39.8600 232 -39.8600 233 -40.0533 234 -38.1131 235 -37.5507 236 -37.1573 237 -40.5183 238 -37.9091 239 -37.0511 240 -37.0511 241 -40.6023 242 -40.6023 243 -37.6341 244 -37.6341 245 -98.6620 246 -98.1208 247 -98.1096 248 -98.1096 249 -96.1115 250 -98.1197 251 -96.5027 252 -95.4513 253 -97.4280 254 -96.2046 255 -95.5246 256 -95.5246 257 -98.1157 258 -98.1157 259 -95.9511 260 -95.9511 E-fermi : -0.6724 XC(G=0): -5.2845 alpha+bet : -4.4302 Fermi energy: -0.6724355867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7207 2.00000 2 -33.3164 2.00000 3 -33.3162 2.00000 4 -33.2300 2.00000 5 -32.7703 2.00000 6 -32.7281 2.00000 7 -32.5954 2.00000 8 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0.009193 0.013071 -0.003868 8.93920 6.10986 11.57470 0.009193 -0.013071 -0.003868 1.31392 5.89838 16.28523 -0.029262 0.014565 0.040998 1.31392 10.15722 16.28523 -0.029262 -0.014565 0.040998 4.71877 13.88727 9.48050 0.007142 0.001107 -0.015075 4.71877 2.16833 9.48050 0.007142 -0.001107 -0.015075 9.57943 6.38090 16.93646 -0.005635 0.010294 0.018698 9.57943 9.67470 16.93646 -0.005635 -0.010294 0.018698 6.08515 14.29998 8.87871 -0.022494 -0.036541 -0.018351 6.08515 1.75562 8.87871 -0.022494 0.036541 -0.018351 6.55558 2.10963 16.77874 0.077138 0.003925 -0.021412 6.55558 13.94597 16.77874 0.077138 -0.003925 -0.021412 9.23801 10.21276 9.10485 -0.006327 -0.002556 0.007213 9.23801 5.84284 9.10485 -0.006327 0.002556 0.007213 5.03688 1.65472 16.72490 0.023668 -0.010922 0.006285 5.03688 14.40088 16.72490 0.023668 0.010922 0.006285 1.11079 9.76846 8.85468 0.055581 -0.028744 0.001723 1.11079 6.28714 8.85468 0.055581 0.028744 0.001723 9.28838 2.04240 13.86579 0.002791 0.012003 0.015922 9.28838 14.01320 13.86579 0.002791 -0.012003 0.015922 7.34496 2.11093 1.71686 -0.025818 0.019745 0.013454 7.34496 13.94467 1.71686 -0.025818 -0.019745 0.013454 6.22454 10.05720 11.94896 -0.003616 -0.011590 -0.001086 6.22454 5.99840 11.94896 -0.003616 0.011590 -0.001086 0.08698 3.18898 14.86426 -0.016970 -0.009572 -0.054124 0.08698 12.86662 14.86426 -0.016970 0.009572 -0.054124 6.96562 3.61564 1.28710 0.026605 -0.033966 0.050823 6.96562 12.43996 1.28710 0.026605 0.033966 0.050823 5.97826 11.28187 11.02334 0.006907 -0.007695 0.002060 5.97826 4.77373 11.02334 0.006907 0.007695 0.002060 5.91238 0.00000 3.81991 0.007267 0.000000 -0.044191 1.25066 0.00000 11.89761 -0.005695 0.000000 -0.007922 4.69721 8.02780 13.70856 -0.030933 0.000000 0.060535 4.57184 0.00000 4.65435 -0.018876 0.000000 0.014830 2.68841 0.00000 11.13476 0.033664 0.000000 -0.012204 3.34172 8.02780 14.54624 -0.016578 0.000000 0.010234 8.03764 8.02780 1.70304 0.000934 0.000000 0.005164 4.55829 8.02780 4.09297 0.005925 0.000000 0.008407 5.63446 13.03400 4.29724 -0.008552 -0.000570 0.011544 5.63446 3.02160 4.29724 -0.008552 0.000570 0.011544 0.13265 0.00000 4.18033 -0.028538 0.000000 -0.023411 7.09655 0.00000 11.86318 0.002263 0.000000 0.004077 8.44657 8.02780 14.18457 -0.004754 0.000000 0.006999 3.42890 0.00000 14.09966 -0.012200 0.000000 0.015192 3.55403 0.00000 1.38957 -0.020061 0.000000 -0.004280 2.42104 8.02780 11.69995 0.000735 0.000000 -0.007149 4.42852 4.98751 14.17686 0.010564 -0.004927 0.000858 4.42852 11.06809 14.17686 0.010564 0.004927 0.000858 2.77894 5.15325 2.01684 0.013257 -0.014710 -0.005368 2.77894 10.90235 2.01684 0.013257 0.014710 -0.005368 1.62483 12.87312 12.00930 0.006481 -0.002725 -0.003903 1.62483 3.18248 12.00930 0.006481 0.002725 -0.003903 1.27876 8.02780 3.42817 -0.002119 0.000000 -0.008297 7.55308 8.02780 4.95450 0.006834 0.000000 -0.003991 2.83813 14.16348 3.83115 -0.021535 0.000540 -0.009026 2.83813 1.89212 3.83115 -0.021535 -0.000540 -0.009026 0.22233 0.00000 13.53262 -0.019612 0.000000 0.023294 6.63165 0.00000 1.92625 0.002596 0.000000 -0.002198 5.67629 8.02780 11.87257 -0.003188 0.000000 0.005842 6.45287 0.00000 14.91282 0.007957 0.000000 -0.008048 0.56246 0.00000 1.06211 0.001941 0.000000 0.006962 9.03012 8.02780 10.43364 -0.003675 0.000000 0.023197 1.55824 6.22240 14.04895 0.010724 -0.000525 0.023722 1.55824 9.83320 14.04895 0.010724 0.000525 0.023722 5.68267 5.94554 1.38795 -0.022164 -0.022878 -0.008282 5.68267 10.11006 1.38795 -0.022164 0.022878 -0.008282 4.40030 14.25619 11.42988 0.009655 -0.004476 0.009759 4.40030 1.79941 11.42988 0.009655 0.004476 0.009759 ----------------------------------------------------------------------------------- total drift: -0.157528 0.000000 -0.003991 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7262038907 eV energy without entropy= -1366.6890810089 energy(sigma->0) = -1366.70764245 d Force = 0.2961038E-02[-0.316E-03, 0.624E-02] d Energy = 0.2966423E-02-0.538E-05 d Force = 0.1604963E+03[ 0.160E+03, 0.161E+03] d Ewald = 0.1604963E+03-0.929E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4073543E-02 (-0.3429693E+00) number of electron 1120.0000006 magnetization augmentation part 69.9571921 magnetization free energy = -0.134470496973E+04 energy without entropy= -0.134466962268E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1031751E-01 (-0.9194893E-02) number of electron 1120.0000006 magnetization augmentation part 69.8864715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5492 0.5492 free energy = -0.134471528724E+04 energy without entropy= -0.134466942368E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.1129347E-01 (-0.7178432E-03) number of electron 1120.0000006 magnetization augmentation part 70.0543445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6126 1.0501 0.1751 free energy = -0.134472658071E+04 energy without entropy= -0.134471664063E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1383420E-01 (-0.3486778E-03) number of electron 1120.0000006 magnetization augmentation part 69.9654930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9961 1.8309 0.9734 0.1839 free energy = -0.134471274651E+04 energy without entropy= -0.134467915796E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1351025E-02 (-0.9338978E-03) number of electron 1120.0000007 magnetization augmentation part 69.9077908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8824 2.0842 0.9968 0.1944 0.2543 free energy = -0.134471409754E+04 energy without entropy= -0.134467105376E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.9240001E-03 (-0.9376053E-03) number of electron 1120.0000006 magnetization augmentation part 69.9192472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8646 2.1503 0.8740 0.8740 0.1887 0.2361 free energy = -0.134471317354E+04 energy without entropy= -0.134467155015E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.5070674E-03 (-0.7659744E-04) number of electron 1120.0000006 magnetization augmentation part 69.9554751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9636 2.4358 1.0500 1.0500 0.8211 0.1883 0.2361 free energy = -0.134471266647E+04 energy without entropy= -0.134467717837E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.9898949E-04 (-0.1175133E-04) number of electron 1120.0000006 magnetization augmentation part 69.9554751 magnetization free energy = -0.134471276546E+04 energy without entropy= -0.134467353360E+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 -40.1453 2 -40.0960 3 -39.8918 4 -39.8918 5 -44.3070 6 -44.3070 7 -42.9075 8 -42.9075 9 -42.8550 10 -42.9428 11 -41.4438 12 -41.4438 13 -39.9435 14 -39.9435 15 -42.7984 16 -42.7984 17 -94.9178 18 -94.9178 19 -94.9084 20 -94.9084 21 -99.5510 22 -99.5510 23 -99.1484 24 -99.1484 25 -96.5591 26 -96.5591 27 -98.3899 28 -98.3899 29 -96.2983 30 -96.2983 31 -98.1788 32 -98.1788 33 -74.7350 34 -74.7350 35 -74.7322 36 -74.7322 37 -74.6751 38 -74.6751 39 -74.8119 40 -74.8119 41 -74.8342 42 -74.8342 43 -74.6561 44 -74.6561 45 -74.0833 46 -74.0833 47 -74.0756 48 -74.0756 49 -76.3377 50 -75.9366 51 -75.9366 52 -75.9960 53 -75.9960 54 -78.6974 55 -78.6974 56 -79.0175 57 -79.0175 58 -78.9844 59 -78.9844 60 -79.1862 61 -79.1862 62 -78.7845 63 -78.7845 64 -78.7948 65 -78.7948 66 -79.3803 67 -79.3803 68 -78.5983 69 -78.5983 70 -79.3800 71 -80.2420 72 -80.2420 73 -79.2302 74 -79.2302 75 -79.4715 76 -79.4715 77 -79.9998 78 -79.9998 79 -79.3504 80 -75.8018 81 -75.8018 82 -77.8135 83 -77.8135 84 -76.0012 85 -76.0012 86 -77.9490 87 -77.9490 88 -76.0262 89 -76.0262 90 -77.9678 91 -77.9678 92 -76.2016 93 -76.2016 94 -78.1367 95 -78.1367 96 -75.9340 97 -75.9340 98 -77.9864 99 -77.9864 100 -75.9716 101 -75.9716 102 -77.8809 103 -77.8809 104 -76.3260 105 -76.3260 106 -77.7544 107 -77.7544 108 -75.7643 109 -75.7643 110 -77.3902 111 -77.3902 112 -76.6577 113 -78.5690 114 -78.8975 115 -78.2040 116 -76.2542 117 -76.4852 118 -77.4781 119 -77.4781 120 -80.2131 121 -80.2131 122 -77.6422 123 -77.6422 124 -76.3199 125 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-41.8553 203 -40.5117 204 -40.5117 205 -42.4967 206 -42.4967 207 -40.3598 208 -40.3598 209 -42.2461 210 -42.2461 211 -40.8056 212 -40.8056 213 -43.7376 214 -43.7376 215 -41.2503 216 -41.2503 217 -40.0064 218 -40.0064 219 -44.2448 220 -44.2448 221 -41.4797 222 -41.4797 223 -42.8916 224 -40.9555 225 -40.9784 226 -43.3798 227 -41.4151 228 -40.9613 229 -41.0241 230 -40.0090 231 -39.8643 232 -39.8643 233 -40.0601 234 -38.1083 235 -37.5446 236 -37.1578 237 -40.5195 238 -37.9049 239 -37.0451 240 -37.0451 241 -40.6063 242 -40.6063 243 -37.6298 244 -37.6298 245 -98.6690 246 -98.1260 247 -98.1110 248 -98.1110 249 -96.1069 250 -98.1228 251 -96.4974 252 -95.4489 253 -97.4296 254 -96.2059 255 -95.5181 256 -95.5181 257 -98.1246 258 -98.1246 259 -95.9471 260 -95.9471 E-fermi : -0.6712 XC(G=0): -5.2835 alpha+bet : -4.4302 Fermi energy: -0.6711850086 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7268 2.00000 2 -33.3206 2.00000 3 -33.3203 2.00000 4 -33.2312 2.00000 5 -32.7770 2.00000 6 -32.7365 2.00000 7 -32.5998 2.00000 8 -32.5996 2.00000 9 -30.8284 2.00000 10 -30.6402 2.00000 11 -30.3583 2.00000 12 -30.3583 2.00000 13 -30.2682 2.00000 14 -29.8949 2.00000 15 -29.7808 2.00000 16 -29.7806 2.00000 17 -28.0071 2.00000 18 -28.0004 2.00000 19 -27.5037 2.00000 20 -27.4985 2.00000 21 -26.7803 2.00000 22 -26.7745 2.00000 23 -26.5896 2.00000 24 -26.5844 2.00000 25 -25.1783 2.00000 26 -25.1770 2.00000 27 -24.9411 2.00000 28 -24.9342 2.00000 29 -24.7908 2.00000 30 -24.7877 2.00000 31 -24.7448 2.00000 32 -24.7425 2.00000 33 -24.6387 2.00000 34 -24.6339 2.00000 35 -24.5593 2.00000 36 -24.5560 2.00000 37 -24.2313 2.00000 38 -24.1708 2.00000 39 -24.1577 2.00000 40 -24.1078 2.00000 41 -24.0854 2.00000 42 -24.0558 2.00000 43 -24.0062 2.00000 44 -23.8316 2.00000 45 -23.8131 2.00000 46 -23.7891 2.00000 47 -23.7711 2.00000 48 -23.7108 2.00000 49 -23.6593 2.00000 50 -23.5828 2.00000 51 -23.5808 2.00000 52 -23.5629 2.00000 53 -23.3934 2.00000 54 -23.3445 2.00000 55 -23.3220 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0.007072 0.52468 13.89530 1.50692 -0.011064 0.016196 0.007072 8.93810 9.94548 11.57489 0.009856 0.005686 -0.005829 8.93810 6.11012 11.57489 0.009856 -0.005686 -0.005829 1.31239 5.90109 16.28667 -0.014672 0.015732 0.002990 1.31239 10.15451 16.28667 -0.014672 -0.015732 0.002990 4.71905 13.88774 9.48037 0.017085 0.001201 -0.021741 4.71905 2.16786 9.48037 0.017085 -0.001201 -0.021741 9.57842 6.38414 16.94004 0.005359 0.001102 0.013443 9.57842 9.67146 16.94004 0.005359 -0.001102 0.013443 6.08590 14.29937 8.87810 0.003559 -0.022783 -0.006242 6.08590 1.75623 8.87810 0.003559 0.022783 -0.006242 6.55965 2.10957 16.78168 0.012318 0.006248 0.012353 6.55965 13.94603 16.78168 0.012318 -0.006248 0.012353 9.23927 10.21144 9.10609 -0.001781 -0.000700 0.005614 9.23927 5.84416 9.10609 -0.001781 0.000700 0.005614 5.04084 1.65377 16.72570 -0.004573 -0.035811 -0.022398 5.04084 14.40183 16.72570 -0.004573 0.035811 -0.022398 1.11297 9.76964 8.85306 0.027377 -0.011741 -0.011397 1.11297 6.28596 8.85306 0.027377 0.011741 -0.011397 9.28870 2.04283 13.86779 0.003453 0.002722 0.013852 9.28870 14.01277 13.86779 0.003453 -0.002722 0.013852 7.34014 2.11139 1.71515 -0.030641 0.022536 0.009364 7.34014 13.94421 1.71515 -0.030641 -0.022536 0.009364 6.22294 10.05684 11.94836 -0.001455 -0.004833 0.003805 6.22294 5.99876 11.94836 -0.001455 0.004833 0.003805 0.08676 3.19091 14.86422 -0.011246 -0.009346 -0.041090 0.08676 12.86469 14.86422 -0.011246 0.009346 -0.041090 6.95637 3.61774 1.29277 0.005060 -0.015024 0.015741 6.95637 12.43786 1.29277 0.005060 0.015024 0.015741 5.97689 11.28177 11.02420 0.002540 0.001570 -0.010444 5.97689 4.77383 11.02420 0.002540 -0.001570 -0.010444 5.91153 0.00000 3.81828 0.003546 0.000000 -0.047283 1.24988 0.00000 11.89851 -0.001491 0.000000 -0.022587 4.69691 8.02780 13.71050 -0.021178 0.000000 0.042138 4.57183 0.00000 4.65501 -0.009992 0.000000 0.010858 2.68848 0.00000 11.13548 -0.008733 0.000000 -0.019820 3.34163 8.02780 14.54911 0.040811 0.000000 0.013177 8.03449 8.02780 1.70057 0.006642 0.000000 0.002374 4.55700 8.02780 4.09310 0.006632 0.000000 0.006355 5.63412 13.03452 4.29673 -0.008486 0.000507 0.012562 5.63412 3.02108 4.29673 -0.008486 -0.000507 0.012562 0.13069 0.00000 4.17621 -0.024839 0.000000 -0.023698 7.09700 0.00000 11.86348 0.002637 0.000000 0.003682 8.44689 8.02780 14.18577 -0.004422 0.000000 0.004741 3.42917 0.00000 14.10016 -0.015106 0.000000 0.010393 3.55037 0.00000 1.38542 -0.017911 0.000000 -0.005467 2.42015 8.02780 11.69988 0.002640 0.000000 -0.004774 4.42768 4.98827 14.17822 0.012333 -0.002132 0.001996 4.42768 11.06733 14.17822 0.012333 0.002132 0.001996 2.77928 5.15168 2.01745 0.009270 -0.016089 -0.012471 2.77928 10.90392 2.01745 0.009270 0.016089 -0.012471 1.62566 12.87073 12.00974 0.007381 -0.001006 -0.003408 1.62566 3.18487 12.00974 0.007381 0.001006 -0.003408 1.27807 8.02780 3.42538 0.003700 0.000000 -0.010412 7.55341 8.02780 4.95331 0.003081 0.000000 0.002347 2.83767 14.16317 3.82809 -0.021345 0.000359 -0.005608 2.83767 1.89243 3.82809 -0.021345 -0.000359 -0.005608 0.22110 0.00000 13.53368 -0.013606 0.000000 0.022278 6.62831 0.00000 1.92406 0.004702 0.000000 -0.002833 5.67560 8.02780 11.87373 -0.002536 0.000000 0.001634 6.45251 0.00000 14.91334 0.007178 0.000000 -0.006817 0.55971 0.00000 1.06091 -0.000798 0.000000 0.003602 9.02969 8.02780 10.43405 -0.003675 0.000000 0.017337 1.55760 6.22216 14.04836 0.016236 0.002614 0.031471 1.55760 9.83344 14.04836 0.016236 -0.002614 0.031471 5.68200 5.94289 1.38510 -0.023103 -0.022589 -0.006463 5.68200 10.11271 1.38510 -0.023103 0.022589 -0.006463 4.40134 14.25588 11.42900 0.006443 -0.003489 0.014489 4.40134 1.79972 11.42900 0.006443 0.003489 0.014489 ----------------------------------------------------------------------------------- total drift: -0.192052 0.000000 -0.038921 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7330700500 eV energy without entropy= -1366.6938381913 energy(sigma->0) = -1366.71345412 d Force = 0.6538815E-02[ 0.263E-02, 0.104E-01] d Energy = 0.6866159E-02-0.327E-03 d Force = 0.1739333E+03[ 0.174E+03, 0.174E+03] d Ewald = 0.1739332E+03 0.128E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006866 1 .order -0.006539 -0.010444 -0.002634 (g-gl).g = 0.332E-01 g.g = 0.310E-01 gl.gl = 0.372E-01 g(Force) = 0.310E-01 g(Stress)= 0.000E+00 ortho =-0.100E-02 gamma = 0.89337 trial = 0.34688 opt step = 0.46384 (harmonic = 0.46384) maximal distance =0.00801386 next E = -1366.733187 (d E = -0.00698) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1373338E-02 (-0.3913855E-01) number of electron 1120.0000008 magnetization augmentation part 69.9566781 magnetization free energy = -0.134471403981E+04 energy without entropy= -0.134467839148E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2389600E-02 (-0.1050050E-02) number of electron 1120.0000008 magnetization augmentation part 69.8991325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2403 0.2403 free energy = -0.134471642941E+04 energy without entropy= -0.134467182758E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7816251E-03 (-0.1060297E-03) number of electron 1120.0000008 magnetization augmentation part 69.9809891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5858 1.0423 0.1292 free energy = -0.134471564778E+04 energy without entropy= -0.134468505473E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.7503524E-03 (-0.3604617E-04) number of electron 1120.0000008 magnetization augmentation part 69.9505583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9674 1.7690 1.0039 0.1293 free energy = -0.134471489743E+04 energy without entropy= -0.134467809465E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.9279915E-04 (-0.1203410E-03) number of electron 1120.0000008 magnetization augmentation part 69.9456166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8798 2.0714 1.0234 0.1295 0.2951 free energy = -0.134471499023E+04 energy without entropy= -0.134467743494E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.7314693E-04 (-0.7952525E-04) number of electron 1120.0000008 magnetization augmentation part 69.9456166 magnetization free energy = -0.134471491708E+04 energy without entropy= -0.134467739211E+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 -40.1441 2 -40.1022 3 -39.8931 4 -39.8931 5 -44.3070 6 -44.3070 7 -42.9072 8 -42.9072 9 -42.8530 10 -42.9449 11 -41.4435 12 -41.4435 13 -39.9467 14 -39.9467 15 -42.7988 16 -42.7988 17 -94.9187 18 -94.9187 19 -94.9107 20 -94.9107 21 -99.5489 22 -99.5489 23 -99.1490 24 -99.1490 25 -96.5594 26 -96.5594 27 -98.3878 28 -98.3878 29 -96.3005 30 -96.3005 31 -98.1784 32 -98.1784 33 -74.7409 34 -74.7409 35 -74.7329 36 -74.7329 37 -74.6755 38 -74.6755 39 -74.8096 40 -74.8096 41 -74.8415 42 -74.8415 43 -74.6606 44 -74.6606 45 -74.0877 46 -74.0877 47 -74.0754 48 -74.0754 49 -76.3422 50 -75.9359 51 -75.9359 52 -75.9981 53 -75.9981 54 -78.6999 55 -78.6999 56 -79.0157 57 -79.0157 58 -78.9798 59 -78.9798 60 -79.1861 61 -79.1861 62 -78.7859 63 -78.7859 64 -78.7938 65 -78.7938 66 -79.3822 67 -79.3822 68 -78.5993 69 -78.5993 70 -79.3816 71 -80.2421 72 -80.2421 73 -79.2306 74 -79.2306 75 -79.4727 76 -79.4727 77 -79.9967 78 -79.9967 79 -79.3481 80 -75.7982 81 -75.7982 82 -77.8134 83 -77.8134 84 -75.9994 85 -75.9994 86 -77.9481 87 -77.9481 88 -76.0274 89 -76.0274 90 -77.9660 91 -77.9660 92 -76.2020 93 -76.2020 94 -78.1332 95 -78.1332 96 -75.9403 97 -75.9403 98 -77.9890 99 -77.9890 100 -75.9731 101 -75.9731 102 -77.8827 103 -77.8827 104 -76.3267 105 -76.3267 106 -77.7519 107 -77.7519 108 -75.7644 109 -75.7644 110 -77.3844 111 -77.3844 112 -76.6613 113 -78.5700 114 -78.8951 115 -78.2022 116 -76.2533 117 -76.4883 118 -77.4777 119 -77.4777 120 -80.2131 121 -80.2131 122 -77.6423 123 -77.6423 124 -76.3225 125 -76.3225 126 -78.2056 127 -78.2056 128 -76.6943 129 -76.6943 130 -78.9134 131 -78.9134 132 -77.1731 133 -77.1731 134 -80.6239 135 -80.6239 136 -77.8055 137 -77.8055 138 -79.5426 139 -77.7773 140 -77.2514 141 -40.1564 142 -40.3156 143 -39.5537 144 -39.5537 145 -39.2264 146 -39.2264 147 -39.5781 148 -39.5781 149 -39.2170 150 -39.2170 151 -43.3069 152 -43.1356 153 -43.1910 154 -43.1910 155 -43.4599 156 -43.4599 157 -43.0031 158 -43.0031 159 -42.8390 160 -42.8390 161 -43.2657 162 -43.2657 163 -43.1741 164 -43.1741 165 -43.5688 166 -43.5688 167 -42.7938 168 -42.7938 169 -43.1564 170 -43.2064 171 -40.5004 172 -41.6050 173 -40.4790 174 -42.6262 175 -42.4210 176 -40.7259 177 -39.8757 178 -40.2848 179 -42.8345 180 -42.5288 181 -40.2032 182 -40.3967 183 -40.8676 184 -40.8676 185 -43.1569 186 -43.1569 187 -40.5841 188 -40.5841 189 -40.7724 190 -40.7724 191 -43.3647 192 -43.3647 193 -41.3381 194 -41.3381 195 -40.0194 196 -40.0194 197 -41.1759 198 -41.1759 199 -39.9189 200 -39.9189 201 -41.8554 202 -41.8554 203 -40.5085 204 -40.5085 205 -42.4957 206 -42.4957 207 -40.3683 208 -40.3683 209 -42.2428 210 -42.2428 211 -40.8058 212 -40.8058 213 -43.7362 214 -43.7362 215 -41.2482 216 -41.2482 217 -40.0089 218 -40.0089 219 -44.2453 220 -44.2453 221 -41.4805 222 -41.4805 223 -42.8901 224 -40.9526 225 -40.9789 226 -43.3776 227 -41.4100 228 -40.9552 229 -41.0234 230 -40.0099 231 -39.8638 232 -39.8638 233 -40.0606 234 -38.1063 235 -37.5432 236 -37.1587 237 -40.5176 238 -37.9031 239 -37.0435 240 -37.0435 241 -40.6052 242 -40.6052 243 -37.6280 244 -37.6280 245 -98.6692 246 -98.1260 247 -98.1096 248 -98.1096 249 -96.1058 250 -98.1217 251 -96.4957 252 -95.4493 253 -97.4280 254 -96.2063 255 -95.5167 256 -95.5167 257 -98.1252 258 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-0.013154 -0.019882 9.53295 1.88991 18.96667 0.014826 -0.047353 -0.007793 9.53295 14.16569 18.96667 0.014826 0.047353 -0.007793 1.46993 8.02780 6.09717 0.018822 0.000000 0.016860 0.82706 8.02780 7.52486 -0.028838 0.000000 0.007004 6.91646 10.48420 2.79928 -0.000079 -0.014463 0.002052 6.91646 5.57140 2.79928 -0.000079 0.014463 0.002052 7.74191 9.87635 4.05359 -0.015613 -0.033535 0.006248 7.74191 6.17925 4.05359 -0.015613 0.033535 0.006248 2.55969 13.68998 6.35045 0.013834 -0.004188 -0.004795 2.55969 2.36562 6.35045 0.013834 0.004188 -0.004795 1.21332 14.32840 6.86841 -0.003847 0.027906 -0.000302 1.21332 1.72720 6.86841 -0.003847 -0.027906 -0.000302 7.77262 10.26987 6.97450 0.033982 0.013446 0.004208 7.77262 5.78573 6.97450 0.033982 -0.013446 0.004208 6.29889 9.68577 6.84504 0.042466 -0.010982 -0.031917 6.29889 6.36983 6.84504 0.042466 0.010982 -0.031917 0.75228 10.04387 3.96630 0.011547 0.032416 -0.001352 0.75228 6.01173 3.96630 0.011547 -0.032416 -0.001352 1.30300 11.18740 4.89772 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2.64621 -0.002416 -0.000678 0.001748 0.28306 10.39888 12.77104 0.020414 -0.006847 0.016024 0.28306 5.65672 12.77104 0.020414 0.006847 0.016024 6.43020 1.93499 14.13617 -0.000551 -0.010430 0.001348 6.43020 14.12061 14.13617 -0.000551 0.010430 0.001348 0.52331 2.16070 1.50629 -0.009303 -0.024054 0.004935 0.52331 13.89490 1.50629 -0.009303 0.024054 0.004935 8.93772 9.94539 11.57495 0.010106 0.003041 -0.006457 8.93772 6.11021 11.57495 0.010106 -0.003041 -0.006457 1.31188 5.90201 16.28715 -0.009729 0.016282 -0.009715 1.31188 10.15359 16.28715 -0.009729 -0.016282 -0.009715 4.71915 13.88790 9.48033 0.020490 0.001279 -0.024049 4.71915 2.16770 9.48033 0.020490 -0.001279 -0.024049 9.57808 6.38523 16.94125 0.008885 -0.002051 0.011643 9.57808 9.67037 16.94125 0.008885 0.002051 0.011643 6.08616 14.29917 8.87789 0.012351 -0.018157 -0.002296 6.08616 1.75643 8.87789 0.012351 0.018157 -0.002296 6.56102 2.10955 16.78268 -0.009183 0.006999 0.023581 6.56102 13.94605 16.78268 -0.009183 -0.006999 0.023581 9.23969 10.21100 9.10651 -0.000192 0.000012 0.004916 9.23969 5.84460 9.10651 -0.000192 -0.000012 0.004916 5.04218 1.65345 16.72597 -0.014435 -0.044332 -0.032088 5.04218 14.40215 16.72597 -0.014435 0.044332 -0.032088 1.11371 9.77004 8.85251 0.018112 -0.006144 -0.015650 1.11371 6.28556 8.85251 0.018112 0.006144 -0.015650 9.28880 2.04298 13.86847 0.003710 -0.000372 0.013265 9.28880 14.01262 13.86847 0.003710 0.000372 0.013265 7.33851 2.11154 1.71457 -0.031146 0.026660 0.009353 7.33851 13.94406 1.71457 -0.031146 -0.026660 0.009353 6.22240 10.05671 11.94816 -0.000773 -0.002692 0.005512 6.22240 5.99889 11.94816 -0.000773 0.002692 0.005512 0.08669 3.19156 14.86421 -0.009466 -0.009324 -0.036885 0.08669 12.86404 14.86421 -0.009466 0.009324 -0.036885 6.95325 3.61845 1.29468 0.001588 -0.011551 0.009607 6.95325 12.43715 1.29468 0.001588 0.011551 0.009607 5.97643 11.28174 11.02449 0.000989 0.004693 -0.014834 5.97643 4.77386 11.02449 0.000989 -0.004693 -0.014834 5.91125 0.00000 3.81774 0.002288 0.000000 -0.047984 1.24961 0.00000 11.89881 0.000043 0.000000 -0.027913 4.69682 8.02780 13.71116 -0.017806 0.000000 0.035905 4.57183 0.00000 4.65523 -0.005619 0.000000 0.009624 2.68850 0.00000 11.13573 -0.022781 0.000000 -0.022452 3.34160 8.02780 14.55008 0.059930 0.000000 0.014067 8.03342 8.02780 1.69974 0.002736 0.000000 0.004350 4.55656 8.02780 4.09314 0.006348 0.000000 0.006518 5.63401 13.03469 4.29655 -0.009461 0.000864 0.014774 5.63401 3.02091 4.29655 -0.009461 -0.000864 0.014774 0.13002 0.00000 4.17482 -0.022623 0.000000 -0.021901 7.09715 0.00000 11.86357 0.002971 0.000000 0.003372 8.44699 8.02780 14.18617 -0.004886 0.000000 0.003856 3.42926 0.00000 14.10033 -0.015041 0.000000 0.009669 3.54914 0.00000 1.38402 -0.017340 0.000000 -0.001929 2.41986 8.02780 11.69985 0.003902 0.000000 -0.004536 4.42740 4.98852 14.17868 0.011529 -0.001793 0.001975 4.42740 11.06708 14.17868 0.011529 0.001793 0.001975 2.77939 5.15115 2.01766 0.010725 -0.016715 -0.012049 2.77939 10.90445 2.01766 0.010725 0.016715 -0.012049 1.62594 12.86992 12.00989 0.007657 -0.002923 -0.003910 1.62594 3.18568 12.00989 0.007657 0.002923 -0.003910 1.27784 8.02780 3.42444 0.004153 0.000000 -0.014728 7.55353 8.02780 4.95291 0.002104 0.000000 0.002094 2.83751 14.16306 3.82706 -0.021648 -0.000783 -0.007911 2.83751 1.89254 3.82706 -0.021648 0.000783 -0.007911 0.22068 0.00000 13.53404 -0.012947 0.000000 0.022666 6.62719 0.00000 1.92332 0.003721 0.000000 -0.003688 5.67537 8.02780 11.87412 -0.002957 0.000000 0.001678 6.45239 0.00000 14.91351 0.006634 0.000000 -0.004992 0.55878 0.00000 1.06050 -0.002400 0.000000 0.002638 9.02955 8.02780 10.43419 -0.004178 0.000000 0.016492 1.55739 6.22208 14.04816 0.016925 0.002925 0.033223 1.55739 9.83352 14.04816 0.016925 -0.002925 0.033223 5.68178 5.94199 1.38413 -0.022522 -0.024685 -0.006446 5.68178 10.11361 1.38413 -0.022522 0.024685 -0.006446 4.40170 14.25578 11.42871 0.006528 -0.003612 0.015097 4.40170 1.79982 11.42871 0.006528 0.003612 0.015097 ----------------------------------------------------------------------------------- total drift: -0.206053 0.000000 -0.078516 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7335185129 eV energy without entropy= -1366.6959935420 energy(sigma->0) = -1366.71475603 d Force = 0.4672572E-03[ 0.466E-04, 0.888E-03] d Energy = 0.4484629E-03 0.188E-04 d Force = 0.5863365E+02[ 0.586E+02, 0.586E+02] d Ewald = 0.5863365E+02-0.501E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5187472E-02 (-0.2032897E+00) number of electron 1120.0000007 magnetization augmentation part 69.9441027 magnetization free energy = -0.134472017770E+04 energy without entropy= -0.134468268464E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5581796E-02 (-0.6132498E-02) number of electron 1120.0000007 magnetization augmentation part 69.9788565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6467 0.6467 free energy = -0.134472575950E+04 energy without entropy= -0.134469439457E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.5727324E-02 (-0.1031098E-02) number of electron 1120.0000007 magnetization augmentation part 69.8405030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5157 0.8900 0.1413 free energy = -0.134473148682E+04 energy without entropy= -0.134468148789E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.6774214E-02 (-0.1668776E-03) number of electron 1120.0000007 magnetization augmentation part 69.9694216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5695 1.0065 0.5787 0.1234 free energy = -0.134472471261E+04 energy without entropy= -0.134469211869E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1720135E-03 (-0.5946987E-03) number of electron 1120.0000007 magnetization augmentation part 69.9480635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8494 1.9661 0.9862 0.3222 0.1232 free energy = -0.134472454059E+04 energy without entropy= -0.134468763647E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1626559E-03 (-0.3511409E-03) number of electron 1120.0000007 magnetization augmentation part 69.9448066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9030 2.2119 0.9482 0.9258 0.1233 0.3060 free energy = -0.134472437794E+04 energy without entropy= -0.134468702560E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.1485260E-04 (-0.3136597E-04) number of electron 1120.0000007 magnetization augmentation part 69.9448066 magnetization free energy = -0.134472436308E+04 energy without entropy= -0.134468721594E+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 -40.1507 2 -40.0950 3 -39.8857 4 -39.8857 5 -44.3089 6 -44.3089 7 -42.9068 8 -42.9068 9 -42.8442 10 -42.9434 11 -41.4456 12 -41.4456 13 -39.9426 14 -39.9426 15 -42.8028 16 -42.8028 17 -94.9212 18 -94.9212 19 -94.9107 20 -94.9107 21 -99.5530 22 -99.5530 23 -99.1515 24 -99.1515 25 -96.5568 26 -96.5568 27 -98.3840 28 -98.3840 29 -96.2933 30 -96.2933 31 -98.1793 32 -98.1793 33 -74.7381 34 -74.7381 35 -74.7307 36 -74.7307 37 -74.6805 38 -74.6805 39 -74.8149 40 -74.8149 41 -74.8342 42 -74.8342 43 -74.6448 44 -74.6448 45 -74.0889 46 -74.0889 47 -74.0871 48 -74.0871 49 -76.3324 50 -75.9338 51 -75.9338 52 -75.9894 53 -75.9894 54 -78.7052 55 -78.7052 56 -79.0180 57 -79.0180 58 -78.9805 59 -78.9805 60 -79.1892 61 -79.1892 62 -78.7843 63 -78.7843 64 -78.7969 65 -78.7969 66 -79.3859 67 -79.3859 68 -78.6007 69 -78.6007 70 -79.3849 71 -80.2420 72 -80.2420 73 -79.2313 74 -79.2313 75 -79.4766 76 -79.4766 77 -79.9966 78 -79.9966 79 -79.3516 80 -75.7958 81 -75.7958 82 -77.8059 83 -77.8059 84 -75.9962 85 -75.9962 86 -77.9510 87 -77.9510 88 -76.0185 89 -76.0185 90 -77.9588 91 -77.9588 92 -76.2020 93 -76.2020 94 -78.1202 95 -78.1202 96 -75.9300 97 -75.9300 98 -77.9878 99 -77.9878 100 -75.9665 101 -75.9665 102 -77.8884 103 -77.8884 104 -76.3309 105 -76.3309 106 -77.7541 107 -77.7541 108 -75.7592 109 -75.7592 110 -77.3918 111 -77.3918 112 -76.6596 113 -78.5700 114 -78.8913 115 -78.1993 116 -76.2549 117 -76.4963 118 -77.4771 119 -77.4771 120 -80.2164 121 -80.2164 122 -77.6450 123 -77.6450 124 -76.3268 125 -76.3268 126 -78.2052 127 -78.2052 128 -76.6896 129 -76.6896 130 -78.9129 131 -78.9129 132 -77.1763 133 -77.1763 134 -80.6256 135 -80.6256 136 -77.8062 137 -77.8062 138 -79.5404 139 -77.7722 140 -77.2570 141 -40.1591 142 -40.3078 143 -39.5556 144 -39.5556 145 -39.2276 146 -39.2276 147 -39.5687 148 -39.5687 149 -39.2016 150 -39.2016 151 -43.3116 152 -43.1321 153 -43.1884 154 -43.1884 155 -43.4552 156 -43.4552 157 -43.0079 158 -43.0079 159 -42.8359 160 -42.8359 161 -43.2615 162 -43.2615 163 -43.1784 164 -43.1784 165 -43.5661 166 -43.5661 167 -42.7913 168 -42.7913 169 -43.1654 170 -43.2046 171 -40.5040 172 -41.6140 173 -40.4832 174 -42.6217 175 -42.4117 176 -40.7297 177 -39.8672 178 -40.3100 179 -42.8250 180 -42.5249 181 -40.1973 182 -40.4059 183 -40.8634 184 -40.8634 185 -43.1568 186 -43.1568 187 -40.5858 188 -40.5858 189 -40.7705 190 -40.7705 191 -43.3746 192 -43.3746 193 -41.3443 194 -41.3443 195 -40.0222 196 -40.0222 197 -41.1794 198 -41.1794 199 -39.9271 200 -39.9271 201 -41.8558 202 -41.8558 203 -40.4988 204 -40.4988 205 -42.4918 206 -42.4918 207 -40.3494 208 -40.3494 209 -42.2364 210 -42.2364 211 -40.8056 212 -40.8056 213 -43.7454 214 -43.7454 215 -41.2462 216 -41.2462 217 -40.0207 218 -40.0207 219 -44.2558 220 -44.2558 221 -41.4829 222 -41.4829 223 -42.8731 224 -40.9452 225 -40.9962 226 -43.3759 227 -41.4081 228 -40.9695 229 -41.0267 230 -40.0120 231 -39.8652 232 -39.8652 233 -40.0633 234 -38.1025 235 -37.5430 236 -37.1569 237 -40.5182 238 -37.9053 239 -37.0424 240 -37.0424 241 -40.6062 242 -40.6062 243 -37.6269 244 -37.6269 245 -98.6686 246 -98.1320 247 -98.1108 248 -98.1108 249 -96.1026 250 -98.1237 251 -96.4952 252 -95.4468 253 -97.4289 254 -96.2084 255 -95.5186 256 -95.5186 257 -98.1303 258 -98.1303 259 -95.9425 260 -95.9425 E-fermi : -0.6733 XC(G=0): -5.2807 alpha+bet : -4.4302 Fermi energy: -0.6733016818 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7293 2.00000 2 -33.3205 2.00000 3 -33.3203 2.00000 4 -33.2299 2.00000 5 -32.7801 2.00000 6 -32.7396 2.00000 7 -32.6008 2.00000 8 -32.6006 2.00000 9 -30.8226 2.00000 10 -30.6406 2.00000 11 -30.3554 2.00000 12 -30.3554 2.00000 13 -30.2668 2.00000 14 -29.8939 2.00000 15 -29.7781 2.00000 16 -29.7780 2.00000 17 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6.35096 0.020111 -0.003237 -0.015205 2.56022 2.36719 6.35096 0.020111 0.003237 -0.015205 1.21369 14.32864 6.86699 0.008537 0.020136 0.003486 1.21369 1.72696 6.86699 0.008537 -0.020136 0.003486 7.77533 10.27299 6.97737 0.015600 0.016713 0.014195 7.77533 5.78261 6.97737 0.015600 -0.016713 0.014195 6.30375 9.68534 6.84247 0.039711 -0.007673 -0.028300 6.30375 6.37026 6.84247 0.039711 0.007673 -0.028300 0.75353 10.04385 3.96435 0.009779 0.040004 0.000170 0.75353 6.01175 3.96435 0.009779 -0.040004 0.000170 1.30236 11.18844 4.89662 -0.028402 -0.039859 -0.065887 1.30236 4.86716 4.89662 -0.028402 0.039859 -0.065887 2.54153 8.02780 1.75000 0.022148 0.000000 -0.026394 3.87903 8.02780 0.88730 0.007334 0.000000 -0.011573 0.26676 0.00000 15.94893 0.002306 0.000000 0.000886 5.48000 8.02780 9.82419 0.012414 0.000000 0.022985 9.16796 0.00000 17.35561 0.013801 0.000000 0.003399 6.39095 8.02780 8.56639 -0.017182 0.000000 0.015740 6.30658 0.00000 6.29117 -0.012883 0.000000 0.014559 1.10671 0.00000 9.65908 -0.006072 0.000000 -0.004584 4.99993 8.02780 16.23126 -0.007924 0.000000 0.040448 9.07510 8.02780 19.78508 -0.000655 0.000000 0.043584 5.76572 0.00000 7.75207 0.010984 0.000000 -0.020405 1.61651 0.00000 8.17184 -0.023537 0.000000 -0.013626 4.45108 8.02780 17.70448 -0.005215 0.000000 0.017156 0.34475 8.02780 18.48865 0.008757 0.000000 -0.019390 5.63994 2.49780 12.88136 0.001575 -0.018554 0.006391 5.63994 13.55780 12.88136 0.001575 0.018554 0.006391 1.49573 2.61675 2.64502 -0.008319 -0.001968 -0.004954 1.49573 13.43885 2.64502 -0.008319 0.001968 -0.004954 0.28252 10.39851 12.77086 0.017127 -0.005619 0.013625 0.28252 5.65709 12.77086 0.017127 0.005619 0.013625 6.42961 1.93588 14.13796 0.001887 -0.009314 0.000545 6.42961 14.11972 14.13796 0.001887 0.009314 0.000545 0.52035 2.16108 1.50509 -0.008448 -0.044285 -0.004882 0.52035 13.89452 1.50509 -0.008448 0.044285 -0.004882 8.93715 9.94526 11.57496 0.004870 -0.010969 -0.015218 8.93715 6.11034 11.57496 0.004870 0.010969 -0.015218 1.31066 5.90416 16.28797 -0.013293 0.017096 -0.006664 1.31066 10.15144 16.28797 -0.013293 -0.017096 -0.006664 4.71971 13.88824 9.47981 0.014063 0.001735 -0.010584 4.71971 2.16736 9.47981 0.014063 -0.001735 -0.010584 9.57755 6.38740 16.94391 -0.004517 -0.000207 0.004938 9.57755 9.66820 16.94391 -0.004517 0.000207 0.004938 6.08690 14.29843 8.87743 0.026251 -0.007811 0.004384 6.08690 1.75717 8.87743 0.026251 0.007811 0.004384 6.56364 2.10964 16.78511 -0.022263 0.009111 0.033187 6.56364 13.94596 16.78511 -0.022263 -0.009111 0.033187 9.24055 10.21010 9.10744 0.014605 0.001539 -0.004846 9.24055 5.84550 9.10744 0.014605 -0.001539 -0.004846 5.04463 1.65201 16.72595 0.023096 -0.013301 0.002198 5.04463 14.40359 16.72595 0.023096 0.013301 0.002198 1.11552 9.77073 8.85112 0.005360 0.003143 -0.020027 1.11552 6.28487 8.85112 0.005360 -0.003143 -0.020027 9.28909 2.04327 13.87008 0.001853 -0.001018 0.009795 9.28909 14.01233 13.87008 0.001853 0.001018 0.009795 7.33465 2.11233 1.71356 -0.035717 0.006212 0.002134 7.33465 13.94327 1.71356 -0.035717 -0.006212 0.002134 6.22129 10.05641 11.94786 0.000893 0.003166 0.007021 6.22129 5.99919 11.94786 0.000893 -0.003166 0.007021 0.08637 3.19271 14.86352 0.001183 -0.002428 -0.010947 0.08637 12.86289 14.86352 0.001183 0.002428 -0.010947 6.94696 3.61968 1.29873 -0.020585 0.009483 -0.021868 6.94696 12.43592 1.29873 -0.020585 -0.009483 -0.021868 5.97551 11.28176 11.02482 0.000797 0.007628 -0.017515 5.97551 4.77384 11.02482 0.000797 -0.007628 -0.017515 5.91071 0.00000 3.81577 -0.016855 0.000000 -0.000945 1.24907 0.00000 11.89892 0.007862 0.000000 -0.039661 4.69630 8.02780 13.71313 -0.000047 0.000000 -0.007657 4.57172 0.00000 4.65585 -0.002305 0.000000 0.008184 2.68814 0.00000 11.13582 -0.016194 0.000000 -0.020444 3.34261 8.02780 14.55229 0.021400 0.000000 0.008220 8.03132 8.02780 1.69812 0.005539 0.000000 0.005546 4.55579 8.02780 4.09334 0.007830 0.000000 0.007923 5.63361 13.03506 4.29646 -0.010765 0.001451 0.015362 5.63361 3.02054 4.29646 -0.010765 -0.001451 0.015362 0.12827 0.00000 4.17160 -0.021935 0.000000 -0.012858 7.09751 0.00000 11.86383 0.003188 0.000000 0.001919 8.44712 8.02780 14.18706 -0.005366 0.000000 0.003337 3.42918 0.00000 14.10084 -0.016936 0.000000 0.011968 3.54633 0.00000 1.38115 -0.010804 0.000000 -0.002404 2.41932 8.02780 11.69972 0.003084 0.000000 -0.004910 4.42703 4.98901 14.17965 0.013033 -0.000850 0.005846 4.42703 11.06659 14.17965 0.013033 0.000850 0.005846 2.77982 5.14978 2.01786 0.009166 -0.019910 -0.011972 2.77982 10.90582 2.01786 0.009166 0.019910 -0.011972 1.62665 12.86823 12.01012 0.006018 0.002119 -0.006903 1.62665 3.18737 12.01012 0.006018 -0.002119 -0.006903 1.27744 8.02780 3.42227 0.006467 0.000000 -0.014243 7.55379 8.02780 4.95213 -0.000347 0.000000 0.004180 2.83681 14.16283 3.82483 -0.022643 -0.002470 -0.008022 2.83681 1.89277 3.82483 -0.022643 0.002470 -0.008022 0.21960 0.00000 13.53517 -0.008064 0.000000 0.019438 6.62497 0.00000 1.92175 0.001339 0.000000 -0.000762 5.67485 8.02780 11.87494 -0.002789 0.000000 0.000572 6.45227 0.00000 14.91377 0.004885 0.000000 -0.004572 0.55685 0.00000 1.05973 -0.003843 0.000000 0.000433 9.02918 8.02780 10.43477 -0.003775 0.000000 0.012174 1.55725 6.22196 14.04835 0.015448 0.002676 0.032940 1.55725 9.83364 14.04835 0.015448 -0.002676 0.032940 5.68092 5.93974 1.38206 -0.020199 -0.024096 -0.003247 5.68092 10.11586 1.38206 -0.020199 0.024096 -0.003247 4.40253 14.25550 11.42838 0.005618 -0.004040 0.019605 4.40253 1.80010 11.42838 0.005618 0.004040 0.019605 ----------------------------------------------------------------------------------- total drift: -0.206785 0.000000 -0.146421 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7399744488 eV energy without entropy= -1366.7028273042 energy(sigma->0) = -1366.72140088 d Force = 0.6478884E-02[ 0.448E-02, 0.848E-02] d Energy = 0.6455936E-02 0.229E-04 d Force = 0.1347819E+03[ 0.135E+03, 0.135E+03] d Ewald = 0.1347819E+03-0.705E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006456 1 .order -0.006479 -0.008476 -0.004482 (g-gl).g = 0.199E-01 g.g = 0.226E-01 gl.gl = 0.310E-01 g(Force) = 0.226E-01 g(Stress)= 0.000E+00 ortho = 0.398E-03 gamma = 0.64095 trial = 0.37027 opt step = 0.78587 (harmonic = 0.78587) maximal distance =0.01031264 next E = -1366.742513 (d E = -0.00899) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5418177E-03 (-0.2561026E+00) number of electron 1120.0000006 magnetization augmentation part 69.9416277 magnetization free energy = -0.134472491975E+04 energy without entropy= -0.134468748912E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.7017878E-02 (-0.7687864E-02) number of electron 1120.0000006 magnetization augmentation part 69.9798393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6594 0.6594 free energy = -0.134473193763E+04 energy without entropy= -0.134470129945E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.7401178E-02 (-0.1386208E-02) number of electron 1120.0000006 magnetization augmentation part 69.8246878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5261 0.9101 0.1422 free energy = -0.134473933881E+04 energy without entropy= -0.134468867846E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.8702299E-02 (-0.3162811E-03) number of electron 1120.0000006 magnetization augmentation part 69.9706969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6019 1.0446 0.6369 0.1241 free energy = -0.134473063651E+04 energy without entropy= -0.134469888265E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1434171E-03 (-0.7063059E-03) number of electron 1120.0000006 magnetization augmentation part 69.9442364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8044 1.7725 0.9980 0.1236 0.3235 free energy = -0.134473049309E+04 energy without entropy= -0.134469338749E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2789621E-03 (-0.4819078E-03) number of electron 1120.0000006 magnetization augmentation part 69.9437271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9052 2.2073 0.9447 0.9447 0.1237 0.3059 free energy = -0.134473021413E+04 energy without entropy= -0.134469318251E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.4702772E-05 (-0.3567578E-04) number of electron 1120.0000006 magnetization augmentation part 69.9437271 magnetization free energy = -0.134473020943E+04 energy without entropy= -0.134469312327E+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 -40.1591 2 -40.0858 3 -39.8771 4 -39.8771 5 -44.3107 6 -44.3107 7 -42.9061 8 -42.9061 9 -42.8341 10 -42.9412 11 -41.4487 12 -41.4487 13 -39.9379 14 -39.9379 15 -42.8073 16 -42.8073 17 -94.9237 18 -94.9237 19 -94.9079 20 -94.9079 21 -99.5566 22 -99.5566 23 -99.1537 24 -99.1537 25 -96.5549 26 -96.5549 27 -98.3798 28 -98.3798 29 -96.2859 30 -96.2859 31 -98.1805 32 -98.1805 33 -74.7333 34 -74.7333 35 -74.7291 36 -74.7291 37 -74.6856 38 -74.6856 39 -74.8229 40 -74.8229 41 -74.8262 42 -74.8262 43 -74.6255 44 -74.6255 45 -74.0875 46 -74.0875 47 -74.0971 48 -74.0971 49 -76.3201 50 -75.9318 51 -75.9318 52 -75.9795 53 -75.9795 54 -78.7106 55 -78.7106 56 -79.0200 57 -79.0200 58 -78.9814 59 -78.9814 60 -79.1925 61 -79.1925 62 -78.7821 63 -78.7821 64 -78.8002 65 -78.8002 66 -79.3890 67 -79.3890 68 -78.6015 69 -78.6015 70 -79.3884 71 -80.2422 72 -80.2422 73 -79.2316 74 -79.2316 75 -79.4807 76 -79.4807 77 -79.9967 78 -79.9967 79 -79.3546 80 -75.7915 81 -75.7915 82 -77.7976 83 -77.7976 84 -75.9930 85 -75.9930 86 -77.9543 87 -77.9543 88 -76.0090 89 -76.0090 90 -77.9503 91 -77.9503 92 -76.2022 93 -76.2022 94 -78.1058 95 -78.1058 96 -75.9186 97 -75.9186 98 -77.9864 99 -77.9864 100 -75.9583 101 -75.9583 102 -77.8947 103 -77.8947 104 -76.3372 105 -76.3372 106 -77.7570 107 -77.7570 108 -75.7550 109 -75.7550 110 -77.4006 111 -77.4006 112 -76.6565 113 -78.5704 114 -78.8868 115 -78.1957 116 -76.2575 117 -76.5063 118 -77.4764 119 -77.4764 120 -80.2196 121 -80.2196 122 -77.6485 123 -77.6485 124 -76.3322 125 -76.3322 126 -78.2047 127 -78.2047 128 -76.6835 129 -76.6835 130 -78.9124 131 -78.9124 132 -77.1799 133 -77.1799 134 -80.6276 135 -80.6276 136 -77.8077 137 -77.8077 138 -79.5381 139 -77.7669 140 -77.2637 141 -40.1603 142 -40.2966 143 -39.5583 144 -39.5583 145 -39.2296 146 -39.2296 147 -39.5571 148 -39.5571 149 -39.1838 150 -39.1838 151 -43.3165 152 -43.1274 153 -43.1854 154 -43.1854 155 -43.4498 156 -43.4498 157 -43.0129 158 -43.0129 159 -42.8321 160 -42.8321 161 -43.2564 162 -43.2564 163 -43.1828 164 -43.1828 165 -43.5628 166 -43.5628 167 -42.7881 168 -42.7881 169 -43.1753 170 -43.2022 171 -40.5067 172 -41.6244 173 -40.4867 174 -42.6163 175 -42.4009 176 -40.7340 177 -39.8590 178 -40.3401 179 -42.8140 180 -42.5198 181 -40.1921 182 -40.4174 183 -40.8588 184 -40.8588 185 -43.1563 186 -43.1563 187 -40.5883 188 -40.5883 189 -40.7684 190 -40.7684 191 -43.3858 192 -43.3858 193 -41.3523 194 -41.3523 195 -40.0259 196 -40.0259 197 -41.1833 198 -41.1833 199 -39.9370 200 -39.9370 201 -41.8560 202 -41.8560 203 -40.4868 204 -40.4868 205 -42.4872 206 -42.4872 207 -40.3267 208 -40.3267 209 -42.2293 210 -42.2293 211 -40.8056 212 -40.8056 213 -43.7557 214 -43.7557 215 -41.2448 216 -41.2448 217 -40.0341 218 -40.0341 219 -44.2671 220 -44.2671 221 -41.4862 222 -41.4862 223 -42.8539 224 -40.9366 225 -41.0169 226 -43.3738 227 -41.4061 228 -40.9871 229 -41.0302 230 -40.0139 231 -39.8666 232 -39.8666 233 -40.0661 234 -38.0984 235 -37.5441 236 -37.1543 237 -40.5187 238 -37.9088 239 -37.0418 240 -37.0418 241 -40.6070 242 -40.6070 243 -37.6261 244 -37.6261 245 -98.6679 246 -98.1383 247 -98.1119 248 -98.1119 249 -96.0987 250 -98.1260 251 -96.4952 252 -95.4435 253 -97.4298 254 -96.2113 255 -95.5215 256 -95.5215 257 -98.1360 258 -98.1360 259 -95.9390 260 -95.9390 E-fermi : -0.6736 XC(G=0): -5.2799 alpha+bet : -4.4302 Fermi energy: -0.6735701736 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7328 2.00000 2 -33.3214 2.00000 3 -33.3212 2.00000 4 -33.2305 2.00000 5 -32.7828 2.00000 6 -32.7415 2.00000 7 -32.6023 2.00000 8 -32.6022 2.00000 9 -30.8183 2.00000 10 -30.6440 2.00000 11 -30.3546 2.00000 12 -30.3545 2.00000 13 -30.2679 2.00000 14 -29.8911 2.00000 15 -29.7776 2.00000 16 -29.7775 2.00000 17 -28.0007 2.00000 18 -27.9939 2.00000 19 -27.5051 2.00000 20 -27.5000 2.00000 21 -26.7670 2.00000 22 -26.7613 2.00000 23 -26.5930 2.00000 24 -26.5878 2.00000 25 -25.1923 2.00000 26 -25.1911 2.00000 27 -24.9397 2.00000 28 -24.9327 2.00000 29 -24.7889 2.00000 30 -24.7861 2.00000 31 -24.7486 2.00000 32 -24.7461 2.00000 33 -24.6278 2.00000 34 -24.6231 2.00000 35 -24.5475 2.00000 36 -24.5441 2.00000 37 -24.2116 2.00000 38 -24.1753 2.00000 39 -24.1626 2.00000 40 -24.1111 2.00000 41 -24.0873 2.00000 42 -24.0577 2.00000 43 -24.0159 2.00000 44 -23.8250 2.00000 45 -23.8065 2.00000 46 -23.7809 2.00000 47 -23.7642 2.00000 48 -23.7171 2.00000 49 -23.6679 2.00000 50 -23.5728 2.00000 51 -23.5674 2.00000 52 -23.5524 2.00000 53 -23.3965 2.00000 54 -23.3504 2.00000 55 -23.3150 2.00000 56 -23.3131 2.00000 57 -23.3112 2.00000 58 -23.3089 2.00000 59 -23.2979 2.00000 60 -23.2917 2.00000 61 -23.2150 2.00000 62 -23.1760 2.00000 63 -23.1723 2.00000 64 -22.9811 2.00000 65 -22.9454 2.00000 66 -22.9231 2.00000 67 -22.6391 2.00000 68 -22.6348 2.00000 69 -22.6215 2.00000 70 -22.6169 2.00000 71 -22.5303 2.00000 72 -22.5268 2.00000 73 -22.4714 2.00000 74 -22.4298 2.00000 75 -22.4182 2.00000 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-0.019399 -0.001388 -0.002935 6.08773 14.29760 8.87691 0.042051 0.003884 0.011006 6.08773 1.75800 8.87691 0.042051 -0.003884 0.011006 6.56658 2.10974 16.78784 -0.038957 0.011636 0.043994 6.56658 13.94586 16.78784 -0.038957 -0.011636 0.043994 9.24151 10.20909 9.10849 0.031199 0.003451 -0.016707 9.24151 5.84651 9.10849 0.031199 -0.003451 -0.016707 5.04738 1.65039 16.72592 0.064503 0.020892 0.040413 5.04738 14.40521 16.72592 0.064503 -0.020892 0.040413 1.11756 9.77152 8.84955 -0.009553 0.013876 -0.025998 1.11756 6.28408 8.84955 -0.009553 -0.013876 -0.025998 9.28940 2.04359 13.87189 -0.000260 -0.001813 0.005220 9.28940 14.01201 13.87189 -0.000260 0.001813 0.005220 7.33032 2.11322 1.71244 -0.041409 -0.015781 -0.006664 7.33032 13.94238 1.71244 -0.041409 0.015781 -0.006664 6.22005 10.05608 11.94751 0.002814 0.009927 0.008182 6.22005 5.99952 11.94751 0.002814 -0.009927 0.008182 0.08602 3.19400 14.86275 0.013334 0.005319 0.017960 0.08602 12.86160 14.86275 0.013334 -0.005319 0.017960 6.93989 3.62106 1.30328 -0.045142 0.032310 -0.055883 6.93989 12.43454 1.30328 -0.045142 -0.032310 -0.055883 5.97447 11.28177 11.02518 0.000423 0.010986 -0.021308 5.97447 4.77383 11.02518 0.000423 -0.010986 -0.021308 5.91011 0.00000 3.81356 -0.037987 0.000000 0.050406 1.24847 0.00000 11.89905 0.016509 0.000000 -0.053456 4.69572 8.02780 13.71534 0.020002 0.000000 -0.058721 4.57161 0.00000 4.65655 0.002149 0.000000 0.006761 2.68773 0.00000 11.13593 -0.009214 0.000000 -0.018919 3.34375 8.02780 14.55478 -0.022095 0.000000 0.000912 8.02895 8.02780 1.69632 0.008488 0.000000 0.002675 4.55492 8.02780 4.09357 0.007727 0.000000 0.008676 5.63317 13.03547 4.29636 -0.013557 0.003144 0.014946 5.63317 3.02013 4.29636 -0.013557 -0.003144 0.014946 0.12631 0.00000 4.16800 -0.024343 0.000000 -0.008941 7.09791 0.00000 11.86413 0.003570 0.000000 0.000030 8.44727 8.02780 14.18806 -0.007753 0.000000 0.001328 3.42908 0.00000 14.10142 -0.018285 0.000000 0.013545 3.54318 0.00000 1.37792 -0.008567 0.000000 -0.004476 2.41872 8.02780 11.69958 0.003409 0.000000 -0.005909 4.42662 4.98956 14.18074 0.014195 0.000396 0.010224 4.42662 11.06604 14.18074 0.014195 -0.000396 0.010224 2.78030 5.14823 2.01809 0.006992 -0.022799 -0.013350 2.78030 10.90737 2.01809 0.006992 0.022799 -0.013350 1.62744 12.86634 12.01038 0.006812 0.006951 -0.004453 1.62744 3.18926 12.01038 0.006812 -0.006951 -0.004453 1.27699 8.02780 3.41983 0.008357 0.000000 -0.015862 7.55409 8.02780 4.95126 -0.003046 0.000000 0.005776 2.83602 14.16257 3.82232 -0.023931 -0.004236 -0.009770 2.83602 1.89303 3.82232 -0.023931 0.004236 -0.009770 0.21839 0.00000 13.53644 -0.004227 0.000000 0.016093 6.62248 0.00000 1.91999 -0.001906 0.000000 0.001517 5.67427 8.02780 11.87586 -0.003441 0.000000 -0.000055 6.45213 0.00000 14.91407 0.003100 0.000000 -0.005032 0.55469 0.00000 1.05887 -0.006254 0.000000 -0.003217 9.02877 8.02780 10.43542 -0.004035 0.000000 0.008135 1.55710 6.22184 14.04856 0.013581 0.002528 0.031914 1.55710 9.83376 14.04856 0.013581 -0.002528 0.031914 5.67995 5.93721 1.37974 -0.017719 -0.023829 -0.000613 5.67995 10.11839 1.37974 -0.017719 0.023829 -0.000613 4.40346 14.25519 11.42801 0.005793 -0.005136 0.023426 4.40346 1.80041 11.42801 0.005793 0.005136 0.023426 ----------------------------------------------------------------------------------- total drift: -0.180465 -0.000000 -0.055478 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7424424293 eV energy without entropy= -1366.7053562733 energy(sigma->0) = -1366.72389935 d Force = 0.2522526E-02[ 0.141E-04, 0.503E-02] d Energy = 0.2467980E-02 0.545E-04 d Force = 0.1512615E+03[ 0.151E+03, 0.151E+03] d Ewald = 0.1512615E+03-0.273E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4863138E-02 (-0.1227605E+00) number of electron 1120.0000006 magnetization augmentation part 69.9354642 magnetization free energy = -0.134473507727E+04 energy without entropy= -0.134469682885E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.5189582E-02 (-0.3495075E-02) number of electron 1120.0000006 magnetization augmentation part 70.0000453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3918 0.3918 free energy = -0.134474026685E+04 energy without entropy= -0.134471517854E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1859866E-02 (-0.3162179E-03) number of electron 1120.0000006 magnetization augmentation part 69.8582652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5430 0.9506 0.1353 free energy = -0.134474212672E+04 energy without entropy= -0.134469372047E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.4370804E-02 (-0.2036671E-03) number of electron 1120.0000006 magnetization augmentation part 69.9572935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7357 1.2007 0.8774 0.1292 free energy = -0.134473775591E+04 energy without entropy= -0.134470361023E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.1141517E-03 (-0.4154721E-03) number of electron 1120.0000006 magnetization augmentation part 69.9442625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8460 1.9425 0.9730 0.1290 0.3395 free energy = -0.134473787007E+04 energy without entropy= -0.134470127521E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1646094E-03 (-0.2940915E-03) number of electron 1120.0000006 magnetization augmentation part 69.9373206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8936 2.1853 0.9225 0.9225 0.1291 0.3082 free energy = -0.134473770546E+04 energy without entropy= -0.134469979524E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2520955E-04 (-0.1726906E-04) number of electron 1120.0000006 magnetization augmentation part 69.9373206 magnetization free energy = -0.134473768025E+04 energy without entropy= -0.134470080198E+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 -40.1593 2 -40.0827 3 -39.8790 4 -39.8790 5 -44.3089 6 -44.3089 7 -42.9090 8 -42.9090 9 -42.8353 10 -42.9409 11 -41.4458 12 -41.4458 13 -39.9326 14 -39.9326 15 -42.8061 16 -42.8061 17 -94.9231 18 -94.9231 19 -94.9123 20 -94.9123 21 -99.5588 22 -99.5588 23 -99.1537 24 -99.1537 25 -96.5510 26 -96.5510 27 -98.3782 28 -98.3782 29 -96.2819 30 -96.2819 31 -98.1800 32 -98.1800 33 -74.7346 34 -74.7346 35 -74.7312 36 -74.7312 37 -74.6792 38 -74.6792 39 -74.8222 40 -74.8222 41 -74.8251 42 -74.8251 43 -74.6348 44 -74.6348 45 -74.0917 46 -74.0917 47 -74.0966 48 -74.0966 49 -76.3172 50 -75.9330 51 -75.9330 52 -75.9756 53 -75.9756 54 -78.7052 55 -78.7052 56 -79.0243 57 -79.0243 58 -78.9882 59 -78.9882 60 -79.1931 61 -79.1931 62 -78.7825 63 -78.7825 64 -78.7995 65 -78.7995 66 -79.3822 67 -79.3822 68 -78.6067 69 -78.6067 70 -79.3916 71 -80.2437 72 -80.2437 73 -79.2322 74 -79.2322 75 -79.4812 76 -79.4812 77 -80.0006 78 -80.0006 79 -79.3560 80 -75.7861 81 -75.7861 82 -77.8029 83 -77.8029 84 -75.9935 85 -75.9935 86 -77.9503 87 -77.9503 88 -76.0079 89 -76.0079 90 -77.9468 91 -77.9468 92 -76.1934 93 -76.1934 94 -78.1127 95 -78.1127 96 -75.9151 97 -75.9151 98 -77.9866 99 -77.9866 100 -75.9529 101 -75.9529 102 -77.8892 103 -77.8892 104 -76.3334 105 -76.3334 106 -77.7519 107 -77.7519 108 -75.7563 109 -75.7563 110 -77.3995 111 -77.3995 112 -76.6557 113 -78.5667 114 -78.8902 115 -78.1959 116 -76.2577 117 -76.5067 118 -77.4748 119 -77.4748 120 -80.2191 121 -80.2191 122 -77.6462 123 -77.6462 124 -76.3309 125 -76.3309 126 -78.2057 127 -78.2057 128 -76.6849 129 -76.6849 130 -78.9142 131 -78.9142 132 -77.1811 133 -77.1811 134 -80.6254 135 -80.6254 136 -77.8034 137 -77.8034 138 -79.5378 139 -77.7682 140 -77.2607 141 -40.1461 142 -40.2984 143 -39.5475 144 -39.5475 145 -39.2394 146 -39.2394 147 -39.5502 148 -39.5502 149 -39.1843 150 -39.1843 151 -43.3226 152 -43.1339 153 -43.1879 154 -43.1879 155 -43.4478 156 -43.4478 157 -43.0067 158 -43.0067 159 -42.8318 160 -42.8318 161 -43.2574 162 -43.2574 163 -43.1868 164 -43.1868 165 -43.5678 166 -43.5678 167 -42.8018 168 -42.8018 169 -43.1828 170 -43.2005 171 -40.5017 172 -41.6171 173 -40.4881 174 -42.6199 175 -42.4082 176 -40.7377 177 -39.8658 178 -40.3287 179 -42.8210 180 -42.5240 181 -40.1907 182 -40.4200 183 -40.8577 184 -40.8577 185 -43.1528 186 -43.1528 187 -40.5842 188 -40.5842 189 -40.7648 190 -40.7648 191 -43.3812 192 -43.3812 193 -41.3456 194 -41.3456 195 -40.0237 196 -40.0237 197 -41.1843 198 -41.1843 199 -39.9332 200 -39.9332 201 -41.8530 202 -41.8530 203 -40.4925 204 -40.4925 205 -42.4901 206 -42.4901 207 -40.3316 208 -40.3316 209 -42.2334 210 -42.2334 211 -40.8044 212 -40.8044 213 -43.7546 214 -43.7546 215 -41.2429 216 -41.2429 217 -40.0359 218 -40.0359 219 -44.2549 220 -44.2549 221 -41.4807 222 -41.4807 223 -42.8546 224 -40.9428 225 -41.0098 226 -43.3720 227 -41.4095 228 -40.9887 229 -41.0330 230 -40.0164 231 -39.8667 232 -39.8667 233 -40.0657 234 -38.0975 235 -37.5402 236 -37.1551 237 -40.5188 238 -37.9089 239 -37.0399 240 -37.0399 241 -40.6080 242 -40.6080 243 -37.6254 244 -37.6254 245 -98.6669 246 -98.1422 247 -98.1126 248 -98.1126 249 -96.0959 250 -98.1253 251 -96.4936 252 -95.4420 253 -97.4323 254 -96.2123 255 -95.5210 256 -95.5210 257 -98.1395 258 -98.1395 259 -95.9377 260 -95.9377 E-fermi : -0.6745 XC(G=0): -5.2789 alpha+bet : -4.4302 Fermi energy: -0.6745333581 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7356 2.00000 2 -33.3225 2.00000 3 -33.3223 2.00000 4 -33.2305 2.00000 5 -32.7824 2.00000 6 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-0.010476 0.002743 -0.018824 7.74328 6.18468 4.04916 -0.010476 -0.002743 -0.018824 2.56147 13.68541 6.35167 0.011927 0.003954 -0.005098 2.56147 2.37019 6.35167 0.011927 -0.003954 -0.005098 1.21461 14.32919 6.86437 0.022733 0.009617 0.008308 1.21461 1.72641 6.86437 0.022733 -0.009617 0.008308 7.78045 10.27912 6.98308 -0.000053 0.019267 0.022974 7.78045 5.77648 6.98308 -0.000053 -0.019267 0.022974 6.31335 9.68448 6.83737 0.032683 -0.006755 -0.026334 6.31335 6.37112 6.83737 0.032683 0.006755 -0.026334 0.75597 10.04427 3.96065 0.004440 0.037895 0.000858 0.75597 6.01133 3.96065 0.004440 -0.037895 0.000858 1.30076 11.18999 4.89369 -0.030945 -0.039794 -0.063612 1.30076 4.86561 4.89369 -0.030945 0.039794 -0.063612 2.54401 8.02780 1.74236 -0.020233 0.000000 0.017259 3.87844 8.02780 0.88245 -0.015464 0.000000 -0.035521 0.26632 0.00000 15.95299 -0.003367 0.000000 -0.000412 5.48055 8.02780 9.82370 0.011510 0.000000 0.031906 9.17041 0.00000 17.36133 -0.019082 0.000000 0.011626 6.39179 8.02780 8.56657 -0.014603 0.000000 0.014184 6.30762 0.00000 6.29114 -0.003789 0.000000 0.022148 1.10650 0.00000 9.65927 0.013183 0.000000 0.025790 4.99782 8.02780 16.23689 0.007332 0.000000 0.049540 9.07397 8.02780 19.78985 0.000485 0.000000 0.078596 5.76807 0.00000 7.75205 0.017262 0.000000 -0.017649 1.61510 0.00000 8.17075 -0.007253 0.000000 -0.007536 4.45120 8.02780 17.71090 0.026022 0.000000 0.000694 0.34238 8.02780 18.49338 0.025123 0.000000 -0.023458 5.63999 2.49855 12.88406 0.009093 -0.012903 0.010922 5.63999 13.55705 12.88406 0.009093 0.012903 0.010922 1.49266 2.61625 2.64263 -0.021495 -0.003382 -0.018866 1.49266 13.43935 2.64263 -0.021495 0.003382 -0.018866 0.28164 10.39777 12.77062 0.005151 0.000533 0.004865 0.28164 5.65783 12.77062 0.005151 -0.000533 0.004865 6.42852 1.93751 14.14137 0.005271 -0.001489 -0.004597 6.42852 14.11809 14.14137 0.005271 0.001489 -0.004597 0.51465 2.16116 1.50267 -0.001498 -0.052478 -0.006134 0.51465 13.89444 1.50267 -0.001498 0.052478 -0.006134 8.93604 9.94476 11.57474 0.002026 -0.011288 -0.015379 8.93604 6.11084 11.57474 0.002026 0.011288 -0.015379 1.30818 5.90841 16.28947 -0.020254 0.017343 0.001365 1.30818 10.14719 16.28947 -0.020254 -0.017343 0.001365 4.72084 13.88892 9.47887 0.005045 0.001468 0.006334 4.72084 2.16668 9.47887 0.005045 -0.001468 0.006334 9.57635 6.39155 16.94893 -0.016578 -0.004936 -0.002168 9.57635 9.66405 16.94893 -0.016578 0.004936 -0.002168 6.08871 14.29707 8.87666 0.024108 -0.002422 0.005930 6.08871 1.75853 8.87666 0.024108 0.002422 0.005930 6.56823 2.10992 16.79016 -0.018585 0.009818 0.032364 6.56823 13.94568 16.79016 -0.018585 -0.009818 0.032364 9.24247 10.20843 9.10906 0.027967 0.002659 -0.009551 9.24247 5.84717 9.10906 0.027967 -0.002659 -0.009551 5.04990 1.64947 16.72629 0.055354 0.013161 0.031690 5.04990 14.40613 16.72629 0.055354 -0.013161 0.031690 1.11888 9.77219 8.84822 -0.001987 0.005690 -0.016567 1.11888 6.28341 8.84822 -0.001987 -0.005690 -0.016567 9.28962 2.04380 13.87319 -0.003359 -0.000309 0.000538 9.28962 14.01180 13.87319 -0.003359 0.000309 0.000538 7.32692 2.11368 1.71159 -0.039527 -0.016501 -0.003736 7.32692 13.94192 1.71159 -0.039527 0.016501 -0.003736 6.21921 10.05594 11.94735 0.002222 0.005262 0.008490 6.21921 5.99966 11.94735 0.002222 -0.005262 0.008490 0.08590 3.19495 14.86239 0.009914 0.007962 0.014934 0.08590 12.86065 14.86239 0.009914 -0.007962 0.014934 6.93456 3.62233 1.30589 -0.025636 0.015905 -0.034565 6.93456 12.43327 1.30589 -0.025636 -0.015905 -0.034565 5.97376 11.28189 11.02522 0.002041 0.008661 -0.016537 5.97376 4.77371 11.02522 0.002041 -0.008661 -0.016537 5.90933 0.00000 3.81251 -0.037406 0.000000 0.044828 1.24821 0.00000 11.89862 0.011650 0.000000 -0.038270 4.69551 8.02780 13.71631 0.014671 0.000000 -0.039187 4.57154 0.00000 4.65710 0.012728 0.000000 0.004958 2.68736 0.00000 11.13582 -0.000344 0.000000 -0.014934 3.34432 8.02780 14.55651 -0.036308 0.000000 0.000817 8.02740 8.02780 1.69509 0.008256 0.000000 0.001762 4.55439 8.02780 4.09381 0.008128 0.000000 0.007632 5.63273 13.03579 4.29644 -0.014489 0.004287 0.014718 5.63273 3.01981 4.29644 -0.014489 -0.004287 0.014718 0.12472 0.00000 4.16541 -0.021734 0.000000 -0.004467 7.09823 0.00000 11.86433 0.002058 0.000000 0.000892 8.44729 8.02780 14.18877 -0.008504 0.000000 0.001661 3.42884 0.00000 14.10195 -0.017103 0.000000 0.011798 3.54091 0.00000 1.37565 -0.002919 0.000000 -0.004913 2.41834 8.02780 11.69942 0.004541 0.000000 -0.006003 4.42647 4.98994 14.18159 0.016166 0.001440 0.010525 4.42647 11.06566 14.18159 0.016166 -0.001440 0.010525 2.78069 5.14695 2.01811 0.001518 -0.023602 -0.012669 2.78069 10.90865 2.01811 0.001518 0.023602 -0.012669 1.62805 12.86509 12.01052 0.007483 0.011098 -0.005041 1.62805 3.19051 12.01052 0.007483 -0.011098 -0.005041 1.27676 8.02780 3.41799 0.009750 0.000000 -0.015740 7.55426 8.02780 4.95071 -0.005234 0.000000 0.006369 2.83524 14.16235 3.82049 -0.024313 -0.005080 -0.010226 2.83524 1.89325 3.82049 -0.024313 0.005080 -0.010226 0.21752 0.00000 13.53747 -0.000939 0.000000 0.014266 6.62074 0.00000 1.91878 -0.003137 0.000000 0.000644 5.67383 8.02780 11.87649 -0.005237 0.000000 -0.001399 6.45206 0.00000 14.91422 0.001547 0.000000 -0.005920 0.55313 0.00000 1.05823 -0.008013 0.000000 -0.005147 9.02844 8.02780 10.43594 -0.003991 0.000000 0.006002 1.55713 6.22177 14.04901 0.011448 0.002405 0.029487 1.55713 9.83383 14.04901 0.011448 -0.002405 0.029487 5.67911 5.93522 1.37813 -0.015307 -0.023065 0.001683 5.67911 10.12038 1.37813 -0.015307 0.023065 0.001683 4.40416 14.25493 11.42797 0.004437 -0.004654 0.022969 4.40416 1.80067 11.42797 0.004437 0.004654 0.022969 ----------------------------------------------------------------------------------- total drift: -0.123779 -0.000000 -0.131634 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7475748624 eV energy without entropy= -1366.7106965915 energy(sigma->0) = -1366.72913573 d Force = 0.5084608E-02[ 0.382E-02, 0.635E-02] d Energy = 0.5132433E-02-0.478E-04 d Force = 0.1043557E+03[ 0.104E+03, 0.104E+03] d Ewald = 0.1043557E+03 0.288E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005132 1 .order -0.005085 -0.006353 -0.003817 (g-gl).g = 0.325E-01 g.g = 0.317E-01 gl.gl = 0.226E-01 g(Force) = 0.317E-01 g(Stress)= 0.000E+00 ortho = 0.339E-04 gamma = 1.43717 trial = 0.20025 opt step = 0.50166 (harmonic = 0.50166) maximal distance =0.01037744 next E = -1366.750399 (d E = -0.00796) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6126031E-03 (-0.2780537E+00) number of electron 1120.0000006 magnetization augmentation part 69.9285969 magnetization free energy = -0.134473831806E+04 energy without entropy= -0.134469930017E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1143878E-01 (-0.8122299E-02) number of electron 1120.0000006 magnetization augmentation part 70.0182981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4162 0.4162 free energy = -0.134474975684E+04 energy without entropy= -0.134473001698E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3724710E-02 (-0.9064441E-03) number of electron 1120.0000006 magnetization augmentation part 69.8183521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5313 0.9214 0.1411 free energy = -0.134475348155E+04 energy without entropy= -0.134470249181E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.8896659E-02 (-0.1164049E-02) number of electron 1120.0000006 magnetization augmentation part 69.9639518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6792 1.1211 0.7842 0.1323 free energy = -0.134474458490E+04 energy without entropy= -0.134471232457E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1257436E-03 (-0.8987852E-03) number of electron 1120.0000006 magnetization augmentation part 69.9477812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8528 1.9251 0.9770 0.3767 0.1324 free energy = -0.134474445915E+04 energy without entropy= -0.134470910551E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2188815E-03 (-0.5373615E-03) number of electron 1120.0000006 magnetization augmentation part 69.9290268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9079 2.2022 0.9364 0.9364 0.1326 0.3319 free energy = -0.134474424027E+04 energy without entropy= -0.134470536025E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1051730E-03 (-0.8012580E-04) number of electron 1120.0000006 magnetization augmentation part 69.9402609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9446 2.3280 1.0486 1.0486 0.7825 0.1326 0.3270 free energy = -0.134474413510E+04 energy without entropy= -0.134470731053E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2522051E-05 (-0.9798472E-05) number of electron 1120.0000006 magnetization augmentation part 69.9402609 magnetization free energy = -0.134474413762E+04 energy without entropy= -0.134470722072E+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 -40.1585 2 -40.0790 3 -39.8827 4 -39.8827 5 -44.3061 6 -44.3061 7 -42.9138 8 -42.9138 9 -42.8388 10 -42.9404 11 -41.4402 12 -41.4402 13 -39.9244 14 -39.9244 15 -42.8040 16 -42.8040 17 -94.9229 18 -94.9229 19 -94.9176 20 -94.9176 21 -99.5621 22 -99.5621 23 -99.1541 24 -99.1541 25 -96.5446 26 -96.5446 27 -98.3765 28 -98.3765 29 -96.2772 30 -96.2772 31 -98.1789 32 -98.1789 33 -74.7372 34 -74.7372 35 -74.7332 36 -74.7332 37 -74.6686 38 -74.6686 39 -74.8211 40 -74.8211 41 -74.8228 42 -74.8228 43 -74.6489 44 -74.6489 45 -74.0977 46 -74.0977 47 -74.0935 48 -74.0935 49 -76.3153 50 -75.9349 51 -75.9349 52 -75.9708 53 -75.9708 54 -78.6973 55 -78.6973 56 -79.0312 57 -79.0312 58 -78.9983 59 -78.9983 60 -79.1944 61 -79.1944 62 -78.7831 63 -78.7831 64 -78.7986 65 -78.7986 66 -79.3721 67 -79.3721 68 -78.6146 69 -78.6146 70 -79.3967 71 -80.2458 72 -80.2458 73 -79.2337 74 -79.2337 75 -79.4816 76 -79.4816 77 -80.0069 78 -80.0069 79 -79.3586 80 -75.7795 81 -75.7795 82 -77.8098 83 -77.8098 84 -75.9942 85 -75.9942 86 -77.9446 87 -77.9446 88 -76.0045 89 -76.0045 90 -77.9422 91 -77.9422 92 -76.1785 93 -76.1785 94 -78.1238 95 -78.1238 96 -75.9107 97 -75.9107 98 -77.9868 99 -77.9868 100 -75.9445 101 -75.9445 102 -77.8813 103 -77.8813 104 -76.3269 105 -76.3269 106 -77.7447 107 -77.7447 108 -75.7587 109 -75.7587 110 -77.3972 111 -77.3972 112 -76.6558 113 -78.5600 114 -78.8963 115 -78.1979 116 -76.2573 117 -76.5055 118 -77.4731 119 -77.4731 120 -80.2186 121 -80.2186 122 -77.6416 123 -77.6416 124 -76.3282 125 -76.3282 126 -78.2083 127 -78.2083 128 -76.6884 129 -76.6884 130 -78.9165 131 -78.9165 132 -77.1829 133 -77.1829 134 -80.6220 135 -80.6220 136 -77.7957 137 -77.7957 138 -79.5373 139 -77.7715 140 -77.2557 141 -40.1273 142 -40.3043 143 -39.5306 144 -39.5306 145 -39.2548 146 -39.2548 147 -39.5400 148 -39.5400 149 -39.1863 150 -39.1863 151 -43.3323 152 -43.1444 153 -43.1919 154 -43.1919 155 -43.4449 156 -43.4449 157 -42.9979 158 -42.9979 159 -42.8324 160 -42.8324 161 -43.2580 162 -43.2580 163 -43.1921 164 -43.1921 165 -43.5757 166 -43.5757 167 -42.8232 168 -42.8232 169 -43.1948 170 -43.1983 171 -40.4952 172 -41.6044 173 -40.4911 174 -42.6245 175 -42.4211 176 -40.7449 177 -39.8754 178 -40.3088 179 -42.8333 180 -42.5326 181 -40.1874 182 -40.4218 183 -40.8564 184 -40.8564 185 -43.1476 186 -43.1476 187 -40.5764 188 -40.5764 189 -40.7594 190 -40.7594 191 -43.3741 192 -43.3741 193 -41.3337 194 -41.3337 195 -40.0187 196 -40.0187 197 -41.1868 198 -41.1868 199 -39.9256 200 -39.9256 201 -41.8491 202 -41.8491 203 -40.5028 204 -40.5028 205 -42.4944 206 -42.4944 207 -40.3413 208 -40.3413 209 -42.2398 210 -42.2398 211 -40.8023 212 -40.8023 213 -43.7526 214 -43.7526 215 -41.2383 216 -41.2383 217 -40.0379 218 -40.0379 219 -44.2356 220 -44.2356 221 -41.4709 222 -41.4709 223 -42.8561 224 -40.9534 225 -40.9965 226 -43.3692 227 -41.4159 228 -40.9892 229 -41.0375 230 -40.0207 231 -39.8668 232 -39.8668 233 -40.0646 234 -38.0974 235 -37.5320 236 -37.1574 237 -40.5190 238 -37.9078 239 -37.0358 240 -37.0358 241 -40.6100 242 -40.6100 243 -37.6245 244 -37.6245 245 -98.6662 246 -98.1483 247 -98.1137 248 -98.1137 249 -96.0925 250 -98.1240 251 -96.4892 252 -95.4408 253 -97.4359 254 -96.2125 255 -95.5188 256 -95.5188 257 -98.1451 258 -98.1451 259 -95.9364 260 -95.9364 E-fermi : -0.6757 XC(G=0): -5.2775 alpha+bet : -4.4302 Fermi energy: -0.6756859115 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7400 2.00000 2 -33.3246 2.00000 3 -33.3243 2.00000 4 -33.2307 2.00000 5 -32.7813 2.00000 6 -32.7485 2.00000 7 -32.6026 2.00000 8 -32.6025 2.00000 9 -30.8172 2.00000 10 -30.6429 2.00000 11 -30.3528 2.00000 12 -30.3528 2.00000 13 -30.2560 2.00000 14 -29.8939 2.00000 15 -29.7718 2.00000 16 -29.7716 2.00000 17 -27.9896 2.00000 18 -27.9828 2.00000 19 -27.5034 2.00000 20 -27.4983 2.00000 21 -26.7629 2.00000 22 -26.7571 2.00000 23 -26.5933 2.00000 24 -26.5881 2.00000 25 -25.1799 2.00000 26 -25.1786 2.00000 27 -24.9346 2.00000 28 -24.9278 2.00000 29 -24.7904 2.00000 30 -24.7873 2.00000 31 -24.7438 2.00000 32 -24.7414 2.00000 33 -24.6293 2.00000 34 -24.6247 2.00000 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5.64010 13.55671 12.88583 0.008982 0.009924 0.008620 1.49066 2.61590 2.64104 -0.032449 -0.000231 -0.027152 1.49066 13.43970 2.64104 -0.032449 0.000231 -0.027152 0.28120 10.39728 12.77056 -0.006861 0.007750 -0.003223 0.28120 5.65832 12.77056 -0.006861 -0.007750 -0.003223 6.42789 1.93845 14.14346 0.006636 0.009138 -0.011918 6.42789 14.11715 14.14346 0.006636 -0.009138 -0.011918 0.51107 2.16063 1.50103 0.007963 -0.031107 0.009900 0.51107 13.89497 1.50103 0.007963 0.031107 0.009900 8.93535 9.94422 11.57438 0.006594 0.011817 -0.000149 8.93535 6.11138 11.57438 0.006594 -0.011817 -0.000149 1.30649 5.91118 16.29036 -0.024001 0.016821 0.008815 1.30649 10.14442 16.29036 -0.024001 -0.016821 0.008815 4.72159 13.88935 9.47832 0.002562 0.000230 0.009689 4.72159 2.16625 9.47832 0.002562 -0.000230 0.009689 9.57545 6.39412 16.95200 -0.012994 -0.013945 -0.000703 9.57545 9.66148 16.95200 -0.012994 0.013945 -0.000703 6.09018 14.29626 8.87628 -0.002948 -0.011817 -0.002112 6.09018 1.75934 8.87628 -0.002948 0.011817 -0.002112 6.57073 2.11019 16.79365 0.011840 0.007373 0.014289 6.57073 13.94541 16.79365 0.011840 -0.007373 0.014289 9.24393 10.20743 9.10991 0.023265 0.001112 0.000734 9.24393 5.84817 9.10991 0.023265 -0.001112 0.000734 5.05371 1.64809 16.72685 0.042179 0.001831 0.018472 5.05371 14.40751 16.72685 0.042179 -0.001831 0.018472 1.12086 9.77321 8.84621 0.008527 -0.006065 -0.003684 1.12086 6.28239 8.84621 0.008527 0.006065 -0.003684 9.28995 2.04411 13.87515 -0.008202 0.002128 -0.007092 9.28995 14.01149 13.87515 -0.008202 -0.002128 -0.007092 7.32180 2.11437 1.71032 -0.036513 -0.018567 -0.000138 7.32180 13.94123 1.71032 -0.036513 0.018567 -0.000138 6.21795 10.05574 11.94711 0.001130 -0.002366 0.008413 6.21795 5.99986 11.94711 0.001130 0.002366 0.008413 0.08573 3.19637 14.86185 0.004472 0.012018 0.009837 0.08573 12.85923 14.86185 0.004472 -0.012018 0.009837 6.92654 3.62424 1.30981 0.003410 -0.008553 -0.004015 6.92654 12.43136 1.30981 0.003410 0.008553 -0.004015 5.97269 11.28207 11.02529 0.004685 0.005091 -0.009720 5.97269 4.77353 11.02529 0.004685 -0.005091 -0.009720 5.90815 0.00000 3.81094 -0.036381 0.000000 0.035814 1.24782 0.00000 11.89797 0.004353 0.000000 -0.015703 4.69519 8.02780 13.71776 0.006585 0.000000 -0.010547 4.57145 0.00000 4.65793 0.028203 0.000000 0.001612 2.68681 0.00000 11.13565 0.012946 0.000000 -0.009384 3.34518 8.02780 14.55911 -0.057563 0.000000 0.000092 8.02505 8.02780 1.69324 0.008856 0.000000 0.001446 4.55360 8.02780 4.09417 0.009354 0.000000 0.008178 5.63207 13.03626 4.29655 -0.015169 0.005092 0.013922 5.63207 3.01934 4.29655 -0.015169 -0.005092 0.013922 0.12232 0.00000 4.16152 -0.023145 0.000000 -0.002680 7.09870 0.00000 11.86463 0.001233 0.000000 0.001784 8.44733 8.02780 14.18983 -0.009896 0.000000 0.004508 3.42848 0.00000 14.10275 -0.017218 0.000000 0.011673 3.53750 0.00000 1.37222 0.002505 0.000000 -0.007319 2.41776 8.02780 11.69918 0.004717 0.000000 -0.003536 4.42624 4.99052 14.18287 0.018343 0.001247 0.007474 4.42624 11.06508 14.18287 0.018343 -0.001247 0.007474 2.78129 5.14501 2.01816 -0.001978 -0.024575 -0.013925 2.78129 10.91059 2.01816 -0.001978 0.024575 -0.013925 1.62897 12.86322 12.01073 0.007627 0.013361 -0.004910 1.62897 3.19238 12.01073 0.007627 -0.013361 -0.004910 1.27642 8.02780 3.41522 0.011647 0.000000 -0.016601 7.55453 8.02780 4.94989 -0.008302 0.000000 0.006798 2.83407 14.16202 3.81773 -0.024787 -0.005955 -0.010858 2.83407 1.89358 3.81773 -0.024787 0.005955 -0.010858 0.21620 0.00000 13.53903 0.003705 0.000000 0.012334 6.61812 0.00000 1.91697 -0.004993 0.000000 -0.001311 5.67317 8.02780 11.87745 -0.007589 0.000000 -0.003651 6.45196 0.00000 14.91445 -0.000953 0.000000 -0.006617 0.55079 0.00000 1.05728 -0.009623 0.000000 -0.008873 9.02795 8.02780 10.43673 -0.004010 0.000000 0.003283 1.55717 6.22168 14.04970 0.008655 0.001780 0.026620 1.55717 9.83392 14.04970 0.008655 -0.001780 0.026620 5.67785 5.93224 1.37570 -0.011923 -0.022217 0.004359 5.67785 10.12336 1.37570 -0.011923 0.022217 0.004359 4.40521 14.25453 11.42793 0.003270 -0.003821 0.022439 4.40521 1.80107 11.42793 0.003270 0.003821 0.022439 ----------------------------------------------------------------------------------- total drift: -0.046713 -0.000000 -0.117242 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7504869840 eV energy without entropy= -1366.7135700816 energy(sigma->0) = -1366.73202853 d Force = 0.2868029E-02[-0.844E-05, 0.574E-02] d Energy = 0.2912122E-02-0.441E-04 d Force = 0.1570464E+03[ 0.157E+03, 0.157E+03] d Ewald = 0.1570464E+03-0.126E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4380456E-02 (-0.7552771E-01) number of electron 1120.0000005 magnetization augmentation part 69.9475917 magnetization free energy = -0.134474851555E+04 energy without entropy= -0.134471261976E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2403800E-02 (-0.2083141E-02) number of electron 1120.0000005 magnetization augmentation part 69.9116018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4532 0.4532 free energy = -0.134475091935E+04 energy without entropy= -0.134470891124E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1772673E-02 (-0.2903818E-03) number of electron 1120.0000005 magnetization augmentation part 69.9981600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5398 0.9341 0.1456 free energy = -0.134475269203E+04 energy without entropy= -0.134472790747E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.2437904E-02 (-0.8297551E-04) number of electron 1120.0000005 magnetization augmentation part 69.9428908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5548 1.0046 0.5142 0.1457 free energy = -0.134475025412E+04 energy without entropy= -0.134471347267E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.2538241E-04 (-0.3417441E-03) number of electron 1120.0000005 magnetization augmentation part 69.9451060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8591 1.9940 1.0063 0.1456 0.2907 free energy = -0.134475022874E+04 energy without entropy= -0.134471380124E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.3418504E-04 (-0.4844057E-04) number of electron 1120.0000005 magnetization augmentation part 69.9451060 magnetization free energy = -0.134475019456E+04 energy without entropy= -0.134471255593E+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 -40.1573 2 -40.0789 3 -39.8830 4 -39.8830 5 -44.3092 6 -44.3092 7 -42.9133 8 -42.9133 9 -42.8385 10 -42.9425 11 -41.4377 12 -41.4377 13 -39.9221 14 -39.9221 15 -42.8038 16 -42.8038 17 -94.9207 18 -94.9207 19 -94.9136 20 -94.9136 21 -99.5592 22 -99.5592 23 -99.1527 24 -99.1527 25 -96.5441 26 -96.5441 27 -98.3750 28 -98.3750 29 -96.2754 30 -96.2754 31 -98.1799 32 -98.1799 33 -74.7324 34 -74.7324 35 -74.7341 36 -74.7341 37 -74.6672 38 -74.6672 39 -74.8152 40 -74.8152 41 -74.8179 42 -74.8179 43 -74.6472 44 -74.6472 45 -74.0993 46 -74.0993 47 -74.0922 48 -74.0922 49 -76.3145 50 -75.9328 51 -75.9328 52 -75.9713 53 -75.9713 54 -78.6977 55 -78.6977 56 -79.0299 57 -79.0299 58 -78.9896 59 -78.9896 60 -79.1945 61 -79.1945 62 -78.7843 63 -78.7843 64 -78.7941 65 -78.7941 66 -79.3738 67 -79.3738 68 -78.6145 69 -78.6145 70 -79.3986 71 -80.2515 72 -80.2515 73 -79.2356 74 -79.2356 75 -79.4815 76 -79.4815 77 -80.0118 78 -80.0118 79 -79.3567 80 -75.7711 81 -75.7711 82 -77.8101 83 -77.8101 84 -75.9888 85 -75.9888 86 -77.9420 87 -77.9420 88 -76.0053 89 -76.0053 90 -77.9395 91 -77.9395 92 -76.1825 93 -76.1825 94 -78.1239 95 -78.1239 96 -75.9139 97 -75.9139 98 -77.9911 99 -77.9911 100 -75.9427 101 -75.9427 102 -77.8847 103 -77.8847 104 -76.3238 105 -76.3238 106 -77.7445 107 -77.7445 108 -75.7589 109 -75.7589 110 -77.3911 111 -77.3911 112 -76.6553 113 -78.5598 114 -78.8968 115 -78.1966 116 -76.2563 117 -76.5048 118 -77.4719 119 -77.4719 120 -80.2201 121 -80.2201 122 -77.6408 123 -77.6408 124 -76.3259 125 -76.3259 126 -78.2087 127 -78.2087 128 -76.6894 129 -76.6894 130 -78.9179 131 -78.9179 132 -77.1819 133 -77.1819 134 -80.6217 135 -80.6217 136 -77.7933 137 -77.7933 138 -79.5416 139 -77.7778 140 -77.2491 141 -40.1306 142 -40.2913 143 -39.5319 144 -39.5319 145 -39.2464 146 -39.2464 147 -39.5435 148 -39.5435 149 -39.1928 150 -39.1928 151 -43.3298 152 -43.1518 153 -43.2050 154 -43.2050 155 -43.4522 156 -43.4522 157 -43.0032 158 -43.0032 159 -42.8354 160 -42.8354 161 -43.2640 162 -43.2640 163 -43.1927 164 -43.1927 165 -43.5831 166 -43.5831 167 -42.8373 168 -42.8373 169 -43.1823 170 -43.2084 171 -40.4954 172 -41.6011 173 -40.4818 174 -42.6193 175 -42.4278 176 -40.7357 177 -39.8790 178 -40.3041 179 -42.8377 180 -42.5274 181 -40.1995 182 -40.4115 183 -40.8591 184 -40.8591 185 -43.1492 186 -43.1492 187 -40.5764 188 -40.5764 189 -40.7611 190 -40.7611 191 -43.3708 192 -43.3708 193 -41.3305 194 -41.3305 195 -40.0194 196 -40.0194 197 -41.1805 198 -41.1805 199 -39.9208 200 -39.9208 201 -41.8496 202 -41.8496 203 -40.5044 204 -40.5044 205 -42.4986 206 -42.4986 207 -40.3575 208 -40.3575 209 -42.2436 210 -42.2436 211 -40.8011 212 -40.8011 213 -43.7387 214 -43.7387 215 -41.2354 216 -41.2354 217 -40.0339 218 -40.0339 219 -44.2302 220 -44.2302 221 -41.4691 222 -41.4691 223 -42.8731 224 -40.9646 225 -40.9835 226 -43.3770 227 -41.4182 228 -40.9692 229 -41.0407 230 -40.0222 231 -39.8675 232 -39.8675 233 -40.0663 234 -38.0969 235 -37.5296 236 -37.1581 237 -40.5203 238 -37.9065 239 -37.0323 240 -37.0323 241 -40.6115 242 -40.6115 243 -37.6233 244 -37.6233 245 -98.6683 246 -98.1502 247 -98.1142 248 -98.1142 249 -96.0897 250 -98.1263 251 -96.4876 252 -95.4386 253 -97.4396 254 -96.2124 255 -95.5162 256 -95.5162 257 -98.1456 258 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0.003877 -0.008896 9.53139 1.88738 18.96602 -0.011293 -0.014299 0.004505 9.53139 14.16822 18.96602 -0.011293 0.014299 0.004505 1.46747 8.02780 6.09662 0.014473 0.000000 -0.010730 0.82714 8.02780 7.52464 -0.025306 0.000000 0.008176 6.91803 10.47869 2.79262 0.015646 -0.001719 0.013802 6.91803 5.57691 2.79262 0.015646 0.001719 0.013802 7.74381 9.86777 4.04597 -0.005612 0.003597 -0.014470 7.74381 6.18783 4.04597 -0.005612 -0.003597 -0.014470 2.56284 13.68281 6.35231 -0.001727 0.010521 0.015681 2.56284 2.37279 6.35231 -0.001727 -0.010521 0.015681 1.21603 14.32993 6.86218 0.022286 0.006452 0.008715 1.21603 1.72567 6.86218 0.022286 -0.006452 0.008715 7.78514 10.28520 6.98885 0.034173 0.016097 0.008698 7.78514 5.77040 6.98885 0.034173 -0.016097 0.008698 6.32290 9.68350 6.83204 0.030199 -0.008844 -0.027268 6.32290 6.37210 6.83204 0.030199 0.008844 -0.027268 0.75829 10.04555 3.95729 -0.003722 0.008531 -0.003521 0.75829 6.01005 3.95729 -0.003722 -0.008531 -0.003521 1.29858 11.19043 4.88955 0.001016 -0.019560 0.000649 1.29858 4.86517 4.88955 0.001016 0.019560 0.000649 2.54565 8.02780 1.73595 -0.034303 0.000000 0.010084 3.87744 8.02780 0.87706 0.016067 0.000000 -0.048182 0.26585 0.00000 15.95679 0.000932 0.000000 0.020678 5.48133 8.02780 9.82396 0.006287 0.000000 -0.001811 9.17213 0.00000 17.36684 0.006503 0.000000 -0.002848 6.39235 8.02780 8.56704 0.008136 0.000000 0.002967 6.30846 0.00000 6.29155 -0.012005 0.000000 -0.020220 1.10668 0.00000 9.66014 0.014719 0.000000 0.013920 4.99604 8.02780 16.24309 -0.006271 0.000000 -0.011168 9.07292 8.02780 19.79585 -0.005229 0.000000 -0.017588 5.77052 0.00000 7.75166 -0.025376 0.000000 0.009157 1.61373 0.00000 8.16954 0.002514 0.000000 -0.003006 4.45200 8.02780 17.71674 -0.009795 0.000000 0.019453 0.34090 8.02780 18.49709 -0.000944 0.000000 -0.011319 5.64027 2.49892 12.88679 0.001446 -0.011904 0.001204 5.64027 13.55668 12.88679 0.001446 0.011904 0.001204 1.48928 2.61572 2.63994 -0.030745 0.001288 -0.025776 1.48928 13.43988 2.63994 -0.030745 -0.001288 -0.025776 0.28091 10.39714 12.77049 -0.006152 0.007258 -0.001609 0.28091 5.65846 12.77049 -0.006152 -0.007258 -0.001609 6.42766 1.93901 14.14432 0.008333 0.001441 -0.006368 6.42766 14.11659 14.14432 0.008333 -0.001441 -0.006368 0.50945 2.15999 1.50036 0.011088 -0.017650 0.016494 0.50945 13.89561 1.50036 0.011088 0.017650 0.016494 8.93510 9.94411 11.57421 0.008119 0.016941 0.004287 8.93510 6.11149 11.57421 0.008119 -0.016941 0.004287 1.30538 5.91273 16.29090 -0.015563 0.013865 -0.002224 1.30538 10.14287 16.29090 -0.015563 -0.013865 -0.002224 4.72198 13.88956 9.47818 0.013781 -0.000412 -0.010267 4.72198 2.16604 9.47818 0.013781 0.000412 -0.010267 9.57485 6.39518 16.95346 0.000366 -0.023467 0.003564 9.57485 9.66042 16.95346 0.000366 0.023467 0.003564 6.09086 14.29572 8.87607 -0.000163 -0.009563 -0.004249 6.09086 1.75988 8.87607 -0.000163 0.009563 -0.004249 6.57208 2.11042 16.79551 0.014232 0.006363 0.011167 6.57208 13.94518 16.79551 0.014232 -0.006363 0.011167 9.24492 10.20696 9.11033 0.015510 -0.000573 0.010817 9.24492 5.84864 9.11033 0.015510 0.000573 0.010817 5.05607 1.64744 16.72735 0.010127 -0.023816 -0.011460 5.05607 14.40816 16.72735 0.010127 0.023816 -0.011460 1.12192 9.77362 8.84520 0.012417 -0.010967 0.001779 1.12192 6.28198 8.84520 0.012417 0.010967 0.001779 9.29001 2.04429 13.87600 -0.009236 -0.000627 -0.010284 9.29001 14.01131 13.87600 -0.009236 0.000627 -0.010284 7.31888 2.11448 1.70970 -0.024919 0.026617 0.015562 7.31888 13.94112 1.70970 -0.024919 -0.026617 0.015562 6.21736 10.05561 11.94710 0.000709 -0.001581 0.006869 6.21736 5.99999 11.94710 0.000709 0.001581 0.006869 0.08570 3.19721 14.86171 -0.002346 0.011032 -0.002549 0.08570 12.85839 14.86171 -0.002346 -0.011032 -0.002549 6.92272 3.62505 1.31165 0.010879 -0.007192 0.002958 6.92272 12.43055 1.31165 0.010879 0.007192 0.002958 5.97224 11.28222 11.02520 0.004641 0.003545 -0.009474 5.97224 4.77338 11.02520 0.004641 -0.003545 -0.009474 5.90713 0.00000 3.81063 -0.022037 0.000000 -0.006094 1.24769 0.00000 11.89746 -0.005795 0.000000 0.005026 4.69512 8.02780 13.71832 0.000441 0.000000 0.018113 4.57176 0.00000 4.65835 0.013914 0.000000 -0.003159 2.68670 0.00000 11.13546 0.005463 0.000000 -0.008975 3.34487 8.02780 14.56037 -0.002307 0.000000 0.007495 8.02404 8.02780 1.69237 0.010391 0.000000 -0.002803 4.55334 8.02780 4.09444 0.008694 0.000000 0.007170 5.63156 13.03656 4.29678 -0.013121 0.005677 0.013520 5.63156 3.01904 4.29678 -0.013121 -0.005677 0.013520 0.12087 0.00000 4.15962 -0.021678 0.000000 0.001375 7.09895 0.00000 11.86480 0.000870 0.000000 0.002538 8.44722 8.02780 14.19040 -0.008750 0.000000 0.000902 3.42809 0.00000 14.10328 -0.015665 0.000000 0.012069 3.53589 0.00000 1.37048 0.007420 0.000000 -0.002353 2.41754 8.02780 11.69902 0.004393 0.000000 -0.001237 4.42636 4.99082 14.18358 0.018190 0.001832 0.007236 4.42636 11.06478 14.18358 0.018190 -0.001832 0.007236 2.78156 5.14377 2.01800 -0.003726 -0.023810 -0.014725 2.78156 10.91183 2.01800 -0.003726 0.023810 -0.014725 1.62951 12.86248 12.01077 0.008864 0.010608 -0.003873 1.62951 3.19312 12.01077 0.008864 -0.010608 -0.003873 1.27640 8.02780 3.41368 0.013114 0.000000 -0.018076 7.55455 8.02780 4.94957 -0.008774 0.000000 0.006721 2.83319 14.16179 3.81627 -0.023886 -0.005540 -0.010954 2.83319 1.89381 3.81627 -0.023886 0.005540 -0.010954 0.21561 0.00000 13.53994 0.005889 0.000000 0.010984 6.61680 0.00000 1.91608 -0.003408 0.000000 -0.005792 5.67276 8.02780 11.87787 -0.008936 0.000000 -0.002732 6.45190 0.00000 14.91448 -0.001595 0.000000 -0.005672 0.54954 0.00000 1.05672 -0.009905 0.000000 -0.010439 9.02767 8.02780 10.43716 -0.004061 0.000000 0.002745 1.55730 6.22165 14.05036 0.008072 0.001985 0.025693 1.55730 9.83395 14.05036 0.008072 -0.001985 0.025693 5.67709 5.93052 1.37458 -0.010773 -0.021332 0.003610 5.67709 10.12508 1.37458 -0.010773 0.021332 0.003610 4.40576 14.25429 11.42819 0.003402 -0.003322 0.018426 4.40576 1.80131 11.42819 0.003402 0.003322 0.018426 ----------------------------------------------------------------------------------- total drift: -0.106865 0.000000 -0.096542 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7542726841 eV energy without entropy= -1366.7166340610 energy(sigma->0) = -1366.73545337 d Force = 0.3700388E-02[ 0.263E-02, 0.478E-02] d Energy = 0.3785700E-02-0.853E-04 d Force = 0.8023704E+02[ 0.802E+02, 0.802E+02] d Ewald = 0.8023704E+02-0.107E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003786 1 .order -0.003700 -0.004776 -0.002625 (g-gl).g = 0.176E-01 g.g = 0.183E-01 gl.gl = 0.317E-01 g(Force) = 0.183E-01 g(Stress)= 0.000E+00 ortho =-0.280E-04 gamma = 0.55687 trial = 0.26054 opt step = 0.57861 (harmonic = 0.57861) maximal distance =0.00737234 next E = -1366.755790 (d E = -0.00530) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1993201E-02 (-0.1124994E+00) number of electron 1120.0000004 magnetization augmentation part 69.9513741 magnetization free energy = -0.134475222194E+04 energy without entropy= -0.134471649860E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3484101E-02 (-0.3084271E-02) number of electron 1120.0000004 magnetization augmentation part 69.9091619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4754 0.4754 free energy = -0.134475570604E+04 energy without entropy= -0.134471288866E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2871330E-02 (-0.4105409E-03) number of electron 1120.0000003 magnetization augmentation part 70.0123781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5507 0.9515 0.1499 free energy = -0.134475857737E+04 energy without entropy= -0.134473679549E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.3782204E-02 (-0.1144703E-03) number of electron 1120.0000004 magnetization augmentation part 69.9477961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5774 1.0198 0.5607 0.1518 free energy = -0.134475479517E+04 energy without entropy= -0.134471838882E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3973124E-05 (-0.5005723E-03) number of electron 1120.0000003 magnetization augmentation part 69.9485905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8531 1.9650 1.0028 0.1518 0.2929 free energy = -0.134475479120E+04 energy without entropy= -0.134471846018E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.6465691E-04 (-0.7915469E-04) number of electron 1120.0000003 magnetization augmentation part 69.9485905 magnetization free energy = -0.134475472654E+04 energy without entropy= -0.134471675738E+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 -40.1562 2 -40.0789 3 -39.8834 4 -39.8834 5 -44.3127 6 -44.3127 7 -42.9119 8 -42.9119 9 -42.8373 10 -42.9451 11 -41.4347 12 -41.4347 13 -39.9197 14 -39.9197 15 -42.8029 16 -42.8029 17 -94.9189 18 -94.9189 19 -94.9109 20 -94.9109 21 -99.5555 22 -99.5555 23 -99.1507 24 -99.1507 25 -96.5432 26 -96.5432 27 -98.3727 28 -98.3727 29 -96.2730 30 -96.2730 31 -98.1806 32 -98.1806 33 -74.7293 34 -74.7293 35 -74.7342 36 -74.7342 37 -74.6658 38 -74.6658 39 -74.8069 40 -74.8069 41 -74.8129 42 -74.8129 43 -74.6469 44 -74.6469 45 -74.1023 46 -74.1023 47 -74.0940 48 -74.0940 49 -76.3133 50 -75.9297 51 -75.9297 52 -75.9728 53 -75.9728 54 -78.6974 55 -78.6974 56 -79.0278 57 -79.0278 58 -78.9781 59 -78.9781 60 -79.1941 61 -79.1941 62 -78.7854 63 -78.7854 64 -78.7875 65 -78.7875 66 -79.3759 67 -79.3759 68 -78.6147 69 -78.6147 70 -79.4002 71 -80.2577 72 -80.2577 73 -79.2373 74 -79.2373 75 -79.4805 76 -79.4805 77 -80.0181 78 -80.0181 79 -79.3544 80 -75.7636 81 -75.7636 82 -77.8095 83 -77.8095 84 -75.9848 85 -75.9848 86 -77.9377 87 -77.9377 88 -76.0053 89 -76.0053 90 -77.9361 91 -77.9361 92 -76.1870 93 -76.1870 94 -78.1238 95 -78.1238 96 -75.9168 97 -75.9168 98 -77.9973 99 -77.9973 100 -75.9387 101 -75.9387 102 -77.8895 103 -77.8895 104 -76.3185 105 -76.3185 106 -77.7432 107 -77.7432 108 -75.7574 109 -75.7574 110 -77.3827 111 -77.3827 112 -76.6559 113 -78.5592 114 -78.8972 115 -78.1945 116 -76.2554 117 -76.5038 118 -77.4711 119 -77.4711 120 -80.2220 121 -80.2220 122 -77.6394 123 -77.6394 124 -76.3241 125 -76.3241 126 -78.2088 127 -78.2088 128 -76.6917 129 -76.6917 130 -78.9188 131 -78.9188 132 -77.1808 133 -77.1808 134 -80.6212 135 -80.6212 136 -77.7899 137 -77.7899 138 -79.5460 139 -77.7857 140 -77.2423 141 -40.1350 142 -40.2755 143 -39.5332 144 -39.5332 145 -39.2352 146 -39.2352 147 -39.5484 148 -39.5484 149 -39.2011 150 -39.2011 151 -43.3260 152 -43.1605 153 -43.2205 154 -43.2205 155 -43.4607 156 -43.4607 157 -43.0091 158 -43.0091 159 -42.8382 160 -42.8382 161 -43.2705 162 -43.2705 163 -43.1924 164 -43.1924 165 -43.5918 166 -43.5918 167 -42.8542 168 -42.8542 169 -43.1662 170 -43.2203 171 -40.4964 172 -41.5974 173 -40.4711 174 -42.6130 175 -42.4351 176 -40.7239 177 -39.8833 178 -40.2988 179 -42.8422 180 -42.5204 181 -40.2145 182 -40.3993 183 -40.8626 184 -40.8626 185 -43.1510 186 -43.1510 187 -40.5763 188 -40.5763 189 -40.7635 190 -40.7635 191 -43.3667 192 -43.3667 193 -41.3265 194 -41.3265 195 -40.0208 196 -40.0208 197 -41.1720 198 -41.1720 199 -39.9151 200 -39.9151 201 -41.8499 202 -41.8499 203 -40.5063 204 -40.5063 205 -42.5032 206 -42.5032 207 -40.3777 208 -40.3777 209 -42.2477 210 -42.2477 211 -40.7997 212 -40.7997 213 -43.7214 214 -43.7214 215 -41.2320 216 -41.2320 217 -40.0292 218 -40.0292 219 -44.2235 220 -44.2235 221 -41.4670 222 -41.4670 223 -42.8940 224 -40.9784 225 -40.9680 226 -43.3860 227 -41.4210 228 -40.9449 229 -41.0440 230 -40.0232 231 -39.8678 232 -39.8678 233 -40.0683 234 -38.0960 235 -37.5273 236 -37.1590 237 -40.5218 238 -37.9048 239 -37.0279 240 -37.0279 241 -40.6128 242 -40.6128 243 -37.6216 244 -37.6216 245 -98.6702 246 -98.1522 247 -98.1146 248 -98.1146 249 -96.0865 250 -98.1291 251 -96.4859 252 -95.4362 253 -97.4441 254 -96.2123 255 -95.5132 256 -95.5132 257 -98.1458 258 -98.1458 259 -95.9366 260 -95.9366 E-fermi : -0.6766 XC(G=0): -5.2803 alpha+bet : -4.4302 Fermi energy: -0.6766095391 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7464 2.00000 2 -33.3274 2.00000 3 -33.3271 2.00000 4 -33.2335 2.00000 5 -32.7850 2.00000 6 -32.7511 2.00000 7 -32.6036 2.00000 8 -32.6035 2.00000 9 -30.8158 2.00000 10 -30.6398 2.00000 11 -30.3499 2.00000 12 -30.3499 2.00000 13 -30.2513 2.00000 14 -29.8954 2.00000 15 -29.7639 2.00000 16 -29.7637 2.00000 17 -27.9923 2.00000 18 -27.9854 2.00000 19 -27.5067 2.00000 20 -27.5016 2.00000 21 -26.7601 2.00000 22 -26.7542 2.00000 23 -26.5905 2.00000 24 -26.5852 2.00000 25 -25.1687 2.00000 26 -25.1674 2.00000 27 -24.9284 2.00000 28 -24.9215 2.00000 29 -24.8054 2.00000 30 -24.8021 2.00000 31 -24.7503 2.00000 32 -24.7481 2.00000 33 -24.6242 2.00000 34 -24.6196 2.00000 35 -24.5816 2.00000 36 -24.5784 2.00000 37 -24.2314 2.00000 38 -24.1813 2.00000 39 -24.1689 2.00000 40 -24.1279 2.00000 41 -24.0865 2.00000 42 -24.0569 2.00000 43 -24.0217 2.00000 44 -23.8218 2.00000 45 -23.7961 2.00000 46 -23.7814 2.00000 47 -23.7662 2.00000 48 -23.7127 2.00000 49 -23.6623 2.00000 50 -23.5864 2.00000 51 -23.5855 2.00000 52 -23.5673 2.00000 53 -23.4009 2.00000 54 -23.3534 2.00000 55 -23.3123 2.00000 56 -23.3064 2.00000 57 -23.2965 2.00000 58 -23.2962 2.00000 59 -23.2901 2.00000 60 -23.2838 2.00000 61 -23.2113 2.00000 62 -23.1858 2.00000 63 -23.1795 2.00000 64 -22.9816 2.00000 65 -22.9424 2.00000 66 -22.9217 2.00000 67 -22.6283 2.00000 68 -22.6225 2.00000 69 -22.6050 2.00000 70 -22.5979 2.00000 71 -22.5145 2.00000 72 -22.5096 2.00000 73 -22.4822 2.00000 74 -22.4452 2.00000 75 -22.4110 2.00000 76 -22.3940 2.00000 77 -22.3716 2.00000 78 -22.3687 2.00000 79 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0.034907 0.009101 6.09168 14.29507 8.87582 0.003097 -0.006987 -0.006662 6.09168 1.76053 8.87582 0.003097 0.006987 -0.006662 6.57373 2.11069 16.79778 0.016588 0.005103 0.008069 6.57373 13.94491 16.79778 0.016588 -0.005103 0.008069 9.24613 10.20639 9.11084 0.005331 -0.002784 0.023651 9.24613 5.84921 9.11084 0.005331 0.002784 0.023651 5.05895 1.64666 16.72796 -0.029734 -0.055480 -0.048034 5.05895 14.40894 16.72796 -0.029734 0.055480 -0.048034 1.12322 9.77413 8.84396 0.016474 -0.016630 0.008697 1.12322 6.28147 8.84396 0.016474 0.016630 0.008697 9.29007 2.04451 13.87705 -0.010759 -0.003985 -0.014242 9.29007 14.01109 13.87705 -0.010759 0.003985 -0.014242 7.31531 2.11460 1.70895 -0.010786 0.081686 0.035260 7.31531 13.94100 1.70895 -0.010786 -0.081686 0.035260 6.21664 10.05545 11.94708 -0.000251 -0.000556 0.005195 6.21664 6.00015 11.94708 -0.000251 0.000556 0.005195 0.08566 3.19823 14.86154 -0.010922 0.009798 -0.017385 0.08566 12.85737 14.86154 -0.010922 -0.009798 -0.017385 6.91805 3.62604 1.31390 0.021281 -0.006478 0.012895 6.91805 12.42956 1.31390 0.021281 0.006478 0.012895 5.97168 11.28240 11.02509 0.004205 0.001718 -0.008927 5.97168 4.77320 11.02509 0.004205 -0.001718 -0.008927 5.90588 0.00000 3.81026 -0.004942 0.000000 -0.057834 1.24753 0.00000 11.89684 -0.018625 0.000000 0.030644 4.69504 8.02780 13.71901 -0.006848 0.000000 0.052416 4.57214 0.00000 4.65886 -0.003706 0.000000 -0.008720 2.68658 0.00000 11.13521 -0.004356 0.000000 -0.008289 3.34450 8.02780 14.56190 0.063904 0.000000 0.016838 8.02280 8.02780 1.69131 0.009179 0.000000 -0.005397 4.55301 8.02780 4.09478 0.007715 0.000000 0.006193 5.63094 13.03691 4.29706 -0.013428 0.006101 0.015161 5.63094 3.01869 4.29706 -0.013428 -0.006101 0.015161 0.11911 0.00000 4.15729 -0.017174 0.000000 0.004481 7.09924 0.00000 11.86501 0.001339 0.000000 0.003307 8.44709 8.02780 14.19109 -0.009519 0.000000 -0.002482 3.42761 0.00000 14.10393 -0.013674 0.000000 0.011548 3.53392 0.00000 1.36835 0.008652 0.000000 0.001276 2.41727 8.02780 11.69882 0.003915 0.000000 0.001974 4.42651 4.99117 14.18444 0.019590 0.001194 0.003531 4.42651 11.06443 14.18444 0.019590 -0.001194 0.003531 2.78188 5.14225 2.01781 -0.005270 -0.022911 -0.013959 2.78188 10.91335 2.01781 -0.005270 0.022911 -0.013959 1.63017 12.86158 12.01081 0.008825 0.011399 -0.003689 1.63017 3.19402 12.01081 0.008825 -0.011399 -0.003689 1.27637 8.02780 3.41180 0.014692 0.000000 -0.018806 7.55458 8.02780 4.94919 -0.009840 0.000000 0.006999 2.83212 14.16150 3.81449 -0.023461 -0.005145 -0.011250 2.83212 1.89410 3.81449 -0.023461 0.005145 -0.011250 0.21489 0.00000 13.54104 0.009035 0.000000 0.008284 6.61518 0.00000 1.91500 -0.001958 0.000000 -0.010790 5.67226 8.02780 11.87837 -0.009276 0.000000 -0.004606 6.45183 0.00000 14.91452 -0.002956 0.000000 -0.005047 0.54802 0.00000 1.05602 -0.011115 0.000000 -0.011990 9.02732 8.02780 10.43767 -0.003949 0.000000 0.000810 1.55746 6.22162 14.05117 0.006441 0.002494 0.023539 1.55746 9.83398 14.05117 0.006441 -0.002494 0.023539 5.67617 5.92842 1.37322 -0.009294 -0.020082 0.003338 5.67617 10.12718 1.37322 -0.009294 0.020082 0.003338 4.40643 14.25400 11.42851 0.002058 -0.002223 0.013154 4.40643 1.80160 11.42851 0.002058 0.002223 0.013154 ----------------------------------------------------------------------------------- total drift: -0.075200 0.000000 -0.136456 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7560179423 eV energy without entropy= -1366.7180487814 energy(sigma->0) = -1366.73703336 d Force = 0.1655650E-02[ 0.106E-03, 0.321E-02] d Energy = 0.1745258E-02-0.896E-04 d Force = 0.9794379E+02[ 0.979E+02, 0.980E+02] d Ewald = 0.9794378E+02 0.269E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4361777E-02 (-0.8154060E-01) number of electron 1120.0000004 magnetization augmentation part 69.9463927 magnetization free energy = -0.134475915297E+04 energy without entropy= -0.134472213636E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2028068E-02 (-0.2310328E-02) number of electron 1120.0000004 magnetization augmentation part 69.9580767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7411 0.7411 free energy = -0.134476118104E+04 energy without entropy= -0.134472622359E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.1145096E-02 (-0.4744554E-03) number of electron 1120.0000004 magnetization augmentation part 69.9018645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5277 0.8942 0.1612 free energy = -0.134476232614E+04 energy without entropy= -0.134471835927E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.1276347E-02 (-0.7224377E-04) number of electron 1120.0000004 magnetization augmentation part 69.9627309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5776 1.0242 0.5800 0.1285 free energy = -0.134476104979E+04 energy without entropy= -0.134472717526E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.6989516E-04 (-0.2355535E-03) number of electron 1120.0000004 magnetization augmentation part 69.9440849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8030 1.8394 0.9498 0.2967 0.1260 free energy = -0.134476097989E+04 energy without entropy= -0.134472343531E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.9653230E-04 (-0.1329492E-03) number of electron 1120.0000004 magnetization augmentation part 69.9483402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9412 2.3074 0.9916 0.9916 0.2895 0.1260 free energy = -0.134476088336E+04 energy without entropy= -0.134472421929E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3872206E-05 (-0.8763667E-05) number of electron 1120.0000004 magnetization augmentation part 69.9483402 magnetization free energy = -0.134476088723E+04 energy without entropy= -0.134472395464E+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 -40.1608 2 -40.0839 3 -39.8856 4 -39.8856 5 -44.3125 6 -44.3125 7 -42.9099 8 -42.9099 9 -42.8319 10 -42.9437 11 -41.4389 12 -41.4389 13 -39.9248 14 -39.9248 15 -42.8044 16 -42.8044 17 -94.9198 18 -94.9198 19 -94.9121 20 -94.9121 21 -99.5501 22 -99.5501 23 -99.1482 24 -99.1482 25 -96.5473 26 -96.5473 27 -98.3731 28 -98.3731 29 -96.2765 30 -96.2765 31 -98.1836 32 -98.1836 33 -74.7378 34 -74.7378 35 -74.7338 36 -74.7338 37 -74.6712 38 -74.6712 39 -74.8076 40 -74.8076 41 -74.8216 42 -74.8216 43 -74.6476 44 -74.6476 45 -74.0976 46 -74.0976 47 -74.0922 48 -74.0922 49 -76.3140 50 -75.9313 51 -75.9313 52 -75.9784 53 -75.9784 54 -78.6984 55 -78.6984 56 -79.0188 57 -79.0188 58 -78.9756 59 -78.9756 60 -79.1881 61 -79.1881 62 -78.7810 63 -78.7810 64 -78.7858 65 -78.7858 66 -79.3746 67 -79.3746 68 -78.6100 69 -78.6100 70 -79.3982 71 -80.2593 72 -80.2593 73 -79.2381 74 -79.2381 75 -79.4784 76 -79.4784 77 -80.0184 78 -80.0184 79 -79.3494 80 -75.7746 81 -75.7746 82 -77.8079 83 -77.8079 84 -75.9904 85 -75.9904 86 -77.9395 87 -77.9395 88 -76.0061 89 -76.0061 90 -77.9396 91 -77.9396 92 -76.1918 93 -76.1918 94 -78.1173 95 -78.1173 96 -75.9166 97 -75.9166 98 -77.9995 99 -77.9995 100 -75.9392 101 -75.9392 102 -77.8937 103 -77.8937 104 -76.3227 105 -76.3227 106 -77.7453 107 -77.7453 108 -75.7569 109 -75.7569 110 -77.3907 111 -77.3907 112 -76.6607 113 -78.5589 114 -78.8948 115 -78.1919 116 -76.2579 117 -76.5065 118 -77.4744 119 -77.4744 120 -80.2215 121 -80.2215 122 -77.6446 123 -77.6446 124 -76.3278 125 -76.3278 126 -78.2110 127 -78.2110 128 -76.6933 129 -76.6933 130 -78.9196 131 -78.9196 132 -77.1846 133 -77.1846 134 -80.6203 135 -80.6203 136 -77.7923 137 -77.7923 138 -79.5463 139 -77.7927 140 -77.2468 141 -40.1377 142 -40.2808 143 -39.5358 144 -39.5358 145 -39.2350 146 -39.2350 147 -39.5547 148 -39.5547 149 -39.2059 150 -39.2059 151 -43.3251 152 -43.1533 153 -43.2283 154 -43.2283 155 -43.4632 156 -43.4632 157 -43.0129 158 -43.0129 159 -42.8404 160 -42.8404 161 -43.2624 162 -43.2624 163 -43.1937 164 -43.1937 165 -43.5921 166 -43.5921 167 -42.8526 168 -42.8526 169 -43.1642 170 -43.2075 171 -40.4991 172 -41.6000 173 -40.4807 174 -42.6102 175 -42.4322 176 -40.7161 177 -39.8823 178 -40.3084 179 -42.8367 180 -42.5203 181 -40.2133 182 -40.4058 183 -40.8657 184 -40.8657 185 -43.1519 186 -43.1519 187 -40.5843 188 -40.5843 189 -40.7686 190 -40.7686 191 -43.3684 192 -43.3684 193 -41.3341 194 -41.3341 195 -40.0225 196 -40.0225 197 -41.1740 198 -41.1740 199 -39.9213 200 -39.9213 201 -41.8510 202 -41.8510 203 -40.5086 204 -40.5086 205 -42.5029 206 -42.5029 207 -40.3723 208 -40.3723 209 -42.2468 210 -42.2468 211 -40.8025 212 -40.8025 213 -43.7204 214 -43.7204 215 -41.2331 216 -41.2331 217 -40.0351 218 -40.0351 219 -44.2230 220 -44.2230 221 -41.4697 222 -41.4697 223 -42.8952 224 -40.9810 225 -40.9736 226 -43.3915 227 -41.4268 228 -40.9476 229 -41.0441 230 -40.0196 231 -39.8670 232 -39.8670 233 -40.0662 234 -38.0966 235 -37.5308 236 -37.1608 237 -40.5201 238 -37.9085 239 -37.0301 240 -37.0301 241 -40.6102 242 -40.6102 243 -37.6254 244 -37.6254 245 -98.6665 246 -98.1523 247 -98.1119 248 -98.1119 249 -96.0892 250 -98.1275 251 -96.4883 252 -95.4381 253 -97.4431 254 -96.2150 255 -95.5154 256 -95.5154 257 -98.1434 258 -98.1434 259 -95.9383 260 -95.9383 E-fermi : -0.6758 XC(G=0): -5.2829 alpha+bet : -4.4302 Fermi energy: -0.6757601011 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7465 2.00000 2 -33.3247 2.00000 3 -33.3245 2.00000 4 -33.2318 2.00000 5 -32.7829 2.00000 6 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0.005264 -0.014449 7.74401 9.86571 4.04321 -0.001196 -0.013763 0.004806 7.74401 6.18989 4.04321 -0.001196 0.013763 0.004806 2.56371 13.68127 6.35329 0.013486 0.005919 -0.008347 2.56371 2.37433 6.35329 0.013486 -0.005919 -0.008347 1.21768 14.33064 6.86089 0.013270 0.007875 0.005403 1.21768 1.72496 6.86089 0.013270 -0.007875 0.005403 7.78930 10.28999 6.99326 0.048744 0.014458 0.000475 7.78930 5.76561 6.99326 0.048744 -0.014458 0.000475 6.33051 9.68254 6.82747 0.031729 -0.008740 -0.028606 6.33051 6.37306 6.82747 0.031729 0.008740 -0.028606 0.75984 10.04678 3.95483 -0.012345 -0.011549 -0.012669 0.75984 6.00882 3.95483 -0.012345 0.011549 -0.012669 1.29697 11.19012 4.88648 0.016049 0.000072 0.030701 1.29697 4.86548 4.88648 0.016049 -0.000072 0.030701 2.54575 8.02780 1.73192 -0.021174 0.000000 -0.025739 3.87694 8.02780 0.87184 0.034466 0.000000 -0.046928 0.26554 0.00000 15.96012 0.004910 0.000000 0.021175 5.48207 8.02780 9.82414 0.000473 0.000000 -0.005797 9.17333 0.00000 17.37076 0.032594 0.000000 -0.013658 6.39308 8.02780 8.56745 -0.021199 0.000000 0.005753 6.30871 0.00000 6.29134 -0.012921 0.000000 -0.030421 1.10729 0.00000 9.66131 -0.005168 0.000000 -0.037202 4.99464 8.02780 16.24726 -0.009288 0.000000 -0.019512 9.07202 8.02780 19.79969 0.000796 0.000000 -0.009043 5.77159 0.00000 7.75161 -0.029237 0.000000 0.011090 1.61293 0.00000 8.16853 -0.015063 0.000000 0.008873 4.45253 8.02780 17.72130 -0.052051 0.000000 0.043047 0.34001 8.02780 18.49930 -0.029012 0.000000 0.009592 5.64055 2.49885 12.88880 -0.010922 -0.014532 -0.009976 5.64055 13.55675 12.88880 -0.010922 0.014532 -0.009976 1.48598 2.61538 2.63728 -0.024574 0.003082 -0.019381 1.48598 13.44022 2.63728 -0.024574 -0.003082 -0.019381 0.28021 10.39690 12.77035 -0.000617 0.002745 0.005639 0.28021 5.65870 12.77035 -0.000617 -0.002745 0.005639 6.42728 1.94016 14.14620 0.011209 -0.015197 0.006215 6.42728 14.11544 14.14620 0.011209 0.015197 0.006215 0.50607 2.15858 1.49918 0.010366 -0.008270 0.017187 0.50607 13.89702 1.49918 0.010366 0.008270 0.017187 8.93466 9.94412 11.57393 0.006619 0.011528 0.003629 8.93466 6.11148 11.57393 0.006619 -0.011528 0.003629 1.30289 5.91621 16.29192 -0.005885 0.008941 -0.011550 1.30289 10.13939 16.29192 -0.005885 -0.008941 -0.011550 4.72313 13.89001 9.47751 0.026663 -0.001366 -0.037064 4.72313 2.16559 9.47751 0.026663 0.001366 -0.037064 9.57372 6.39712 16.95676 0.005782 -0.031816 0.008284 9.57372 9.65848 16.95676 0.005782 0.031816 0.008284 6.09236 14.29448 8.87555 0.011307 -0.002034 -0.006584 6.09236 1.76112 8.87555 0.011307 0.002034 -0.006584 6.57520 2.11096 16.79965 0.022890 0.006055 0.006216 6.57520 13.94464 16.79965 0.022890 -0.006055 0.006216 9.24714 10.20591 9.11149 0.011891 -0.002747 0.017897 9.24714 5.84969 9.11149 0.011891 0.002747 0.017897 5.06091 1.64546 16.72794 -0.009882 -0.038872 -0.030461 5.06091 14.41014 16.72794 -0.009882 0.038872 -0.030461 1.12441 9.77435 8.84308 0.012870 -0.013547 0.005992 1.12441 6.28125 8.84308 0.012870 0.013547 0.005992 9.29001 2.04464 13.87772 -0.009928 -0.004439 -0.014459 9.29001 14.01096 13.87772 -0.009928 0.004439 -0.014459 7.31239 2.11556 1.70873 -0.006008 0.081843 0.038497 7.31239 13.94004 1.70873 -0.006008 -0.081843 0.038497 6.21607 10.05532 11.94713 0.000309 0.004614 0.002870 6.21607 6.00028 11.94713 0.000309 -0.004614 0.002870 0.08552 3.19913 14.86123 -0.008119 0.009188 -0.013148 0.08552 12.85647 14.86123 -0.008119 -0.009188 -0.013148 6.91461 3.62675 1.31580 0.017456 0.003821 0.007577 6.91461 12.42885 1.31580 0.017456 -0.003821 0.007577 5.97129 11.28257 11.02491 0.004441 0.000373 -0.009535 5.97129 4.77303 11.02491 0.004441 -0.000373 -0.009535 5.90484 0.00000 3.80936 -0.001787 0.000000 -0.061873 1.24721 0.00000 11.89667 -0.013702 0.000000 0.020182 4.69490 8.02780 13.72011 -0.002547 0.000000 0.044952 4.57240 0.00000 4.65917 -0.021952 0.000000 -0.010622 2.68643 0.00000 11.13494 -0.002697 0.000000 -0.008693 3.34487 8.02780 14.56328 0.063143 0.000000 0.016677 8.02192 8.02780 1.69042 0.008395 0.000000 -0.004869 4.55284 8.02780 4.09511 0.006998 0.000000 0.004081 5.63031 13.03726 4.29744 -0.013425 0.007247 0.014444 5.63031 3.01834 4.29744 -0.013425 -0.007247 0.014444 0.11754 0.00000 4.15551 -0.010616 0.000000 0.010438 7.09949 0.00000 11.86521 0.000487 0.000000 -0.000296 8.44689 8.02780 14.19161 -0.006456 0.000000 -0.002109 3.42709 0.00000 14.10456 -0.011901 0.000000 0.011786 3.53246 0.00000 1.36669 0.006555 0.000000 0.000980 2.41711 8.02780 11.69869 0.004651 0.000000 0.000804 4.42684 4.99147 14.18516 0.019272 0.001105 -0.000036 4.42684 11.06413 14.18516 0.019272 -0.001105 -0.000036 2.78207 5.14082 2.01752 -0.003628 -0.019483 -0.009502 2.78207 10.91478 2.01752 -0.003628 0.019483 -0.009502 1.63079 12.86100 12.01081 0.005932 0.012407 -0.003018 1.63079 3.19460 12.01081 0.005932 -0.012407 -0.003018 1.27651 8.02780 3.41012 0.014231 0.000000 -0.016663 7.55450 8.02780 4.94897 -0.009891 0.000000 0.006038 2.83103 14.16122 3.81296 -0.022298 -0.005305 -0.012174 2.83103 1.89438 3.81296 -0.022298 0.005305 -0.012174 0.21442 0.00000 13.54200 0.012635 0.000000 0.003711 6.61389 0.00000 1.91403 -0.002967 0.000000 -0.010665 5.67176 8.02780 11.87872 -0.009079 0.000000 -0.003863 6.45174 0.00000 14.91449 -0.003567 0.000000 -0.004068 0.54670 0.00000 1.05535 -0.011573 0.000000 -0.013338 9.02700 8.02780 10.43809 -0.002953 0.000000 -0.001540 1.55765 6.22163 14.05206 0.005483 0.002116 0.020956 1.55765 9.83397 14.05206 0.005483 -0.002116 0.020956 5.67534 5.92656 1.37219 -0.006612 -0.018768 0.003447 5.67534 10.12904 1.37219 -0.006612 0.018768 0.003447 4.40698 14.25375 11.42889 0.001442 -0.001685 0.010666 4.40698 1.80185 11.42889 0.001442 0.001685 0.010666 ----------------------------------------------------------------------------------- total drift: -0.153115 0.000000 -0.102752 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7600082026 eV energy without entropy= -1366.7230756070 energy(sigma->0) = -1366.74154190 d Force = 0.4009977E-02[ 0.325E-02, 0.477E-02] d Energy = 0.3990260E-02 0.197E-04 d Force = 0.8428884E+02[ 0.843E+02, 0.843E+02] d Ewald = 0.8428884E+02-0.105E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003990 1 .order -0.004010 -0.004767 -0.003253 (g-gl).g = 0.210E-01 g.g = 0.215E-01 gl.gl = 0.183E-01 g(Force) = 0.215E-01 g(Stress)= 0.000E+00 ortho = 0.334E-03 gamma = 1.14716 trial = 0.21810 opt step = 0.68679 (harmonic = 0.68679) maximal distance =0.01121615 next E = -1366.763523 (d E = -0.00751) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7060046E-03 (-0.3764022E+00) number of electron 1120.0000005 magnetization augmentation part 69.9472475 magnetization free energy = -0.134476158937E+04 energy without entropy= -0.134472397570E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.9615718E-02 (-0.1065087E-01) number of electron 1120.0000005 magnetization augmentation part 69.9803811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7078 0.7078 free energy = -0.134477120508E+04 energy without entropy= -0.134473985266E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.7173462E-02 (-0.1511066E-02) number of electron 1120.0000006 magnetization augmentation part 69.8321620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5290 0.9108 0.1473 free energy = -0.134477837855E+04 energy without entropy= -0.134472748490E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.8332796E-02 (-0.3039799E-03) number of electron 1120.0000005 magnetization augmentation part 69.9804851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6499 1.0848 0.7402 0.1248 free energy = -0.134477004575E+04 energy without entropy= -0.134473914302E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.9650701E-04 (-0.9962213E-03) number of electron 1120.0000005 magnetization augmentation part 69.9420980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8290 1.8974 0.9884 0.3072 0.1232 free energy = -0.134477014226E+04 energy without entropy= -0.134473136885E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6330851E-03 (-0.1096714E-02) number of electron 1120.0000005 magnetization augmentation part 69.9539677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8993 2.1755 0.9585 0.9585 0.2810 0.1232 free energy = -0.134476950917E+04 energy without entropy= -0.134473321829E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.4601426E-04 (-0.8036131E-04) number of electron 1120.0000005 magnetization augmentation part 69.9539677 magnetization free energy = -0.134476946316E+04 energy without entropy= -0.134473261306E+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 -40.1696 2 -40.0939 3 -39.8896 4 -39.8896 5 -44.3133 6 -44.3133 7 -42.9077 8 -42.9077 9 -42.8227 10 -42.9419 11 -41.4493 12 -41.4493 13 -39.9348 14 -39.9348 15 -42.8100 16 -42.8100 17 -94.9199 18 -94.9199 19 -94.9094 20 -94.9094 21 -99.5404 22 -99.5404 23 -99.1439 24 -99.1439 25 -96.5573 26 -96.5573 27 -98.3756 28 -98.3756 29 -96.2836 30 -96.2836 31 -98.1924 32 -98.1924 33 -74.7478 34 -74.7478 35 -74.7339 36 -74.7339 37 -74.6815 38 -74.6815 39 -74.8116 40 -74.8116 41 -74.8350 42 -74.8350 43 -74.6413 44 -74.6413 45 -74.0831 46 -74.0831 47 -74.0796 48 -74.0796 49 -76.3144 50 -75.9357 51 -75.9357 52 -75.9885 53 -75.9885 54 -78.7023 55 -78.7023 56 -79.0026 57 -79.0026 58 -78.9734 59 -78.9734 60 -79.1777 61 -79.1777 62 -78.7731 63 -78.7731 64 -78.7847 65 -78.7847 66 -79.3726 67 -79.3726 68 -78.6007 69 -78.6007 70 -79.3954 71 -80.2647 72 -80.2647 73 -79.2413 74 -79.2413 75 -79.4765 76 -79.4765 77 -80.0198 78 -80.0198 79 -79.3392 80 -75.7934 81 -75.7934 82 -77.8070 83 -77.8070 84 -76.0001 85 -76.0001 86 -77.9463 87 -77.9463 88 -76.0098 89 -76.0098 90 -77.9482 91 -77.9482 92 -76.2027 93 -76.2027 94 -78.1052 95 -78.1052 96 -75.9169 97 -75.9169 98 -78.0047 99 -78.0047 100 -75.9425 101 -75.9425 102 -77.9032 103 -77.9032 104 -76.3350 105 -76.3350 106 -77.7519 107 -77.7519 108 -75.7592 109 -75.7592 110 -77.4106 111 -77.4106 112 -76.6685 113 -78.5609 114 -78.8913 115 -78.1875 116 -76.2641 117 -76.5121 118 -77.4813 119 -77.4813 120 -80.2212 121 -80.2212 122 -77.6581 123 -77.6581 124 -76.3347 125 -76.3347 126 -78.2171 127 -78.2171 128 -76.6949 129 -76.6949 130 -78.9233 131 -78.9233 132 -77.1933 133 -77.1933 134 -80.6199 135 -80.6199 136 -77.8003 137 -77.8003 138 -79.5492 139 -77.8070 140 -77.2565 141 -40.1414 142 -40.2915 143 -39.5412 144 -39.5412 145 -39.2352 146 -39.2352 147 -39.5670 148 -39.5670 149 -39.2148 150 -39.2148 151 -43.3245 152 -43.1383 153 -43.2460 154 -43.2460 155 -43.4695 156 -43.4695 157 -43.0225 158 -43.0225 159 -42.8468 160 -42.8468 161 -43.2464 162 -43.2464 163 -43.1988 164 -43.1988 165 -43.5937 166 -43.5937 167 -42.8500 168 -42.8500 169 -43.1623 170 -43.1808 171 -40.5037 172 -41.6080 173 -40.4996 174 -42.6061 175 -42.4281 176 -40.6999 177 -39.8818 178 -40.3271 179 -42.8269 180 -42.5217 181 -40.2109 182 -40.4194 183 -40.8734 184 -40.8734 185 -43.1553 186 -43.1553 187 -40.6039 188 -40.6039 189 -40.7801 190 -40.7801 191 -43.3726 192 -43.3726 193 -41.3528 194 -41.3528 195 -40.0266 196 -40.0266 197 -41.1804 198 -41.1804 199 -39.9346 200 -39.9346 201 -41.8547 202 -41.8547 203 -40.5125 204 -40.5125 205 -42.5037 206 -42.5037 207 -40.3592 208 -40.3592 209 -42.2459 210 -42.2459 211 -40.8093 212 -40.8093 213 -43.7199 214 -43.7199 215 -41.2376 216 -41.2376 217 -40.0488 218 -40.0488 219 -44.2231 220 -44.2231 221 -41.4779 222 -41.4779 223 -42.8981 224 -40.9852 225 -40.9883 226 -43.4045 227 -41.4388 228 -40.9562 229 -41.0446 230 -40.0132 231 -39.8671 232 -39.8671 233 -40.0626 234 -38.0987 235 -37.5398 236 -37.1637 237 -40.5168 238 -37.9185 239 -37.0374 240 -37.0374 241 -40.6059 242 -40.6059 243 -37.6348 244 -37.6348 245 -98.6602 246 -98.1535 247 -98.1076 248 -98.1076 249 -96.0944 250 -98.1254 251 -96.4957 252 -95.4415 253 -97.4411 254 -96.2227 255 -95.5223 256 -95.5223 257 -98.1395 258 -98.1395 259 -95.9428 260 -95.9428 E-fermi : -0.6718 XC(G=0): -5.2846 alpha+bet : -4.4302 Fermi energy: -0.6717639542 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7468 2.00000 2 -33.3204 2.00000 3 -33.3202 2.00000 4 -33.2285 2.00000 5 -32.7793 2.00000 6 -32.7413 2.00000 7 -32.6029 2.00000 8 -32.6028 2.00000 9 -30.8185 2.00000 10 -30.6534 2.00000 11 -30.3629 2.00000 12 -30.3628 2.00000 13 -30.2637 2.00000 14 -29.9000 2.00000 15 -29.7736 2.00000 16 -29.7734 2.00000 17 -27.9982 2.00000 18 -27.9913 2.00000 19 -27.5052 2.00000 20 -27.5001 2.00000 21 -26.7650 2.00000 22 -26.7592 2.00000 23 -26.5994 2.00000 24 -26.5941 2.00000 25 -25.1724 2.00000 26 -25.1710 2.00000 27 -24.9335 2.00000 28 -24.9266 2.00000 29 -24.8170 2.00000 30 -24.8137 2.00000 31 -24.7590 2.00000 32 -24.7569 2.00000 33 -24.6256 2.00000 34 -24.6210 2.00000 35 -24.5856 2.00000 36 -24.5824 2.00000 37 -24.2396 2.00000 38 -24.1733 2.00000 39 -24.1608 2.00000 40 -24.1166 2.00000 41 -24.0899 2.00000 42 -24.0616 2.00000 43 -23.9993 2.00000 44 -23.8122 2.00000 45 -23.7927 2.00000 46 -23.7835 2.00000 47 -23.7629 2.00000 48 -23.7148 2.00000 49 -23.6653 2.00000 50 -23.5864 2.00000 51 -23.5809 2.00000 52 -23.5652 2.00000 53 -23.3975 2.00000 54 -23.3517 2.00000 55 -23.3254 2.00000 56 -23.3191 2.00000 57 -23.3041 2.00000 58 -23.3032 2.00000 59 -23.3023 2.00000 60 -23.2982 2.00000 61 -23.2070 2.00000 62 -23.1717 2.00000 63 -23.1701 2.00000 64 -22.9759 2.00000 65 -22.9502 2.00000 66 -22.9283 2.00000 67 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0.080214 0.043781 7.30612 13.93799 1.70826 0.003776 -0.080214 0.043781 6.21484 10.05505 11.94722 0.001396 0.016726 -0.002672 6.21484 6.00055 11.94722 0.001396 -0.016726 -0.002672 0.08522 3.20108 14.86055 -0.002398 0.007713 -0.003996 0.08522 12.85452 14.86055 -0.002398 -0.007713 -0.003996 6.90721 3.62828 1.31989 0.007689 0.026954 -0.008008 6.90721 12.42732 1.31989 0.007689 -0.026954 -0.008008 5.97044 11.28291 11.02452 0.004975 -0.002977 -0.010524 5.97044 4.77269 11.02452 0.004975 0.002977 -0.010524 5.90261 0.00000 3.80742 0.004671 0.000000 -0.070889 1.24651 0.00000 11.89632 -0.003559 0.000000 -0.002061 4.69460 8.02780 13.72246 0.006386 0.000000 0.029376 4.57295 0.00000 4.65984 -0.062135 0.000000 -0.014723 2.68611 0.00000 11.13434 0.001101 0.000000 -0.009504 3.34568 8.02780 14.56625 0.061042 0.000000 0.015785 8.02003 8.02780 1.68850 0.009735 0.000000 -0.007108 4.55247 8.02780 4.09582 0.004952 0.000000 -0.000580 5.62895 13.03800 4.29826 -0.017036 0.006685 0.013402 5.62895 3.01760 4.29826 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11.87948 -0.008306 0.000000 -0.001642 6.45155 0.00000 14.91444 -0.004562 0.000000 -0.002690 0.54387 0.00000 1.05390 -0.009979 0.000000 -0.015471 9.02632 8.02780 10.43898 -0.001529 0.000000 -0.005383 1.55806 6.22163 14.05396 0.003639 0.001417 0.015159 1.55806 9.83397 14.05396 0.003639 -0.001417 0.015159 5.67356 5.92257 1.36996 -0.001350 -0.015763 0.003223 5.67356 10.13303 1.36996 -0.001350 0.015763 0.003223 4.40816 14.25321 11.42973 0.000262 -0.001480 0.005480 4.40816 1.80239 11.42973 0.000262 0.001480 0.005480 ----------------------------------------------------------------------------------- total drift: -0.262690 0.000000 0.030851 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7638816602 eV energy without entropy= -1366.7270315624 energy(sigma->0) = -1366.74545661 d Force = 0.3965939E-02[ 0.941E-03, 0.699E-02] d Energy = 0.3873458E-02 0.925E-04 d Force = 0.1811114E+03[ 0.181E+03, 0.181E+03] d Ewald = 0.1811114E+03 0.135E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4974443E-02 (-0.1547101E+00) number of electron 1120.0000003 magnetization augmentation part 69.9501148 magnetization free energy = -0.134477448361E+04 energy without entropy= -0.134473807928E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3624159E-02 (-0.4064634E-02) number of electron 1120.0000003 magnetization augmentation part 69.9451201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 0.9573 free energy = -0.134477810777E+04 energy without entropy= -0.134474060046E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.3308261E-03 (-0.2762884E-03) number of electron 1120.0000003 magnetization augmentation part 69.9746238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6346 0.9776 0.2916 free energy = -0.134477843860E+04 energy without entropy= -0.134474681501E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1750679E-03 (-0.8232680E-04) number of electron 1120.0000003 magnetization augmentation part 69.9238258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7854 1.2483 0.9717 0.1364 free energy = -0.134477826353E+04 energy without entropy= -0.134473732320E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1699418E-03 (-0.3608373E-03) number of electron 1120.0000003 magnetization augmentation part 69.9529087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8592 1.9797 0.9971 0.3261 0.1338 free energy = -0.134477809359E+04 energy without entropy= -0.134474205426E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.2327764E-03 (-0.2517004E-03) number of electron 1120.0000003 magnetization augmentation part 69.9496122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9184 2.2254 0.9590 0.9590 0.1340 0.3145 free energy = -0.134477786081E+04 energy without entropy= -0.134474143606E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.6449263E-05 (-0.1052198E-04) number of electron 1120.0000003 magnetization augmentation part 69.9496122 magnetization free energy = -0.134477786726E+04 energy without entropy= -0.134474104025E+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 -40.1669 2 -40.0886 3 -39.8869 4 -39.8869 5 -44.3122 6 -44.3122 7 -42.9157 8 -42.9157 9 -42.8283 10 -42.9452 11 -41.4491 12 -41.4491 13 -39.9298 14 -39.9298 15 -42.8118 16 -42.8118 17 -94.9192 18 -94.9192 19 -94.9096 20 -94.9096 21 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-76.3337 105 -76.3337 106 -77.7473 107 -77.7473 108 -75.7554 109 -75.7554 110 -77.4010 111 -77.4010 112 -76.6650 113 -78.5617 114 -78.8944 115 -78.1939 116 -76.2624 117 -76.5071 118 -77.4780 119 -77.4780 120 -80.2216 121 -80.2216 122 -77.6586 123 -77.6586 124 -76.3275 125 -76.3275 126 -78.2240 127 -78.2240 128 -76.6908 129 -76.6908 130 -78.9276 131 -78.9276 132 -77.1921 133 -77.1921 134 -80.6237 135 -80.6237 136 -77.7990 137 -77.7990 138 -79.5498 139 -77.8063 140 -77.2575 141 -40.1337 142 -40.2952 143 -39.5270 144 -39.5270 145 -39.2515 146 -39.2515 147 -39.5526 148 -39.5526 149 -39.2091 150 -39.2091 151 -43.3269 152 -43.1438 153 -43.2424 154 -43.2424 155 -43.4672 156 -43.4672 157 -43.0191 158 -43.0191 159 -42.8537 160 -42.8537 161 -43.2432 162 -43.2432 163 -43.1952 164 -43.1952 165 -43.5916 166 -43.5916 167 -42.8467 168 -42.8467 169 -43.1642 170 -43.1818 171 -40.5059 172 -41.6114 173 -40.5018 174 -42.6178 175 -42.4270 176 -40.7139 177 -39.8763 178 -40.3138 179 -42.8287 180 -42.5311 181 -40.1978 182 -40.4215 183 -40.8662 184 -40.8662 185 -43.1568 186 -43.1568 187 -40.6063 188 -40.6063 189 -40.7705 190 -40.7705 191 -43.3793 192 -43.3793 193 -41.3522 194 -41.3522 195 -40.0182 196 -40.0182 197 -41.2013 198 -41.2013 199 -39.9289 200 -39.9289 201 -41.8554 202 -41.8554 203 -40.4988 204 -40.4988 205 -42.5063 206 -42.5063 207 -40.3512 208 -40.3512 209 -42.2460 210 -42.2460 211 -40.8057 212 -40.8057 213 -43.7481 214 -43.7481 215 -41.2376 216 -41.2376 217 -40.0538 218 -40.0538 219 -44.2238 220 -44.2238 221 -41.4749 222 -41.4749 223 -42.8813 224 -40.9789 225 -40.9986 226 -43.3961 227 -41.4385 228 -40.9783 229 -41.0503 230 -40.0164 231 -39.8696 232 -39.8696 233 -40.0611 234 -38.0984 235 -37.5369 236 -37.1594 237 -40.5176 238 -37.9163 239 -37.0354 240 -37.0354 241 -40.6079 242 -40.6079 243 -37.6363 244 -37.6363 245 -98.6618 246 -98.1608 247 -98.1094 248 -98.1094 249 -96.0924 250 -98.1234 251 -96.4921 252 -95.4415 253 -97.4413 254 -96.2246 255 -95.5179 256 -95.5179 257 -98.1451 258 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0.009399 0.006901 0.008644 9.52825 1.88395 18.96556 -0.013828 0.001328 0.000480 9.52825 14.17165 18.96556 -0.013828 -0.001328 0.000480 1.46790 8.02780 6.09513 0.005959 0.000000 0.006743 0.82533 8.02780 7.52463 0.010830 0.000000 -0.025387 6.92050 10.47461 2.78958 -0.036617 0.001485 -0.026974 6.92050 5.58099 2.78958 -0.036617 -0.001485 -0.026974 7.74430 9.86205 4.03926 0.008755 -0.010104 0.011192 7.74430 6.19355 4.03926 0.008755 0.010104 0.011192 2.56557 13.67913 6.35438 0.008084 0.007370 0.000216 2.56557 2.37647 6.35438 0.008084 -0.007370 0.000216 1.22059 14.33201 6.85909 -0.001824 0.008651 0.001145 1.22059 1.72359 6.85909 -0.001824 -0.008651 0.001145 7.79709 10.29777 7.00003 -0.001904 0.014241 0.016356 7.79709 5.75783 7.00003 -0.001904 -0.014241 0.016356 6.34317 9.68074 6.81947 0.040778 0.001870 -0.022348 6.34317 6.37486 6.81947 0.040778 -0.001870 -0.022348 0.76171 10.04818 3.95058 -0.025847 -0.010617 -0.029807 0.76171 6.00742 3.95058 -0.025847 0.010617 -0.029807 1.29503 11.18971 4.88277 -0.003084 0.017676 -0.001393 1.29503 4.86589 4.88277 -0.003084 -0.017676 -0.001393 2.54516 8.02780 1.72502 -0.021137 0.000000 0.016002 3.87705 8.02780 0.86230 -0.039454 0.000000 -0.035961 0.26525 0.00000 15.96594 0.008086 0.000000 0.010799 5.48320 8.02780 9.82424 -0.003859 0.000000 0.016150 9.17607 0.00000 17.37636 -0.021138 0.000000 0.016031 6.39335 8.02780 8.56826 0.006248 0.000000 -0.006264 6.30868 0.00000 6.29001 -0.004196 0.000000 -0.004194 1.10797 0.00000 9.66161 -0.008145 0.000000 -0.049140 4.99224 8.02780 16.25306 0.007365 0.000000 0.021816 9.07075 8.02780 19.80548 0.016804 0.000000 0.000803 5.77231 0.00000 7.75184 -0.002801 0.000000 -0.008104 1.61124 0.00000 8.16729 0.009440 0.000000 0.000360 4.45168 8.02780 17.72963 0.019876 0.000000 -0.006325 0.33781 8.02780 18.50301 0.030470 0.000000 0.006737 5.64056 2.49823 12.89149 -0.009407 -0.010247 -0.007824 5.64056 13.55737 12.89149 -0.009407 0.010247 -0.007824 1.48016 2.61496 2.63260 -0.013444 0.004189 -0.008925 1.48016 13.44064 2.63260 -0.013444 -0.004189 -0.008925 0.27917 10.39660 12.77038 0.013009 -0.008564 0.020906 0.27917 5.65900 12.77038 0.013009 0.008564 0.020906 6.42711 1.94129 14.14932 0.011472 -0.011364 0.004883 6.42711 14.11431 14.14932 0.011472 0.011364 0.004883 0.50124 2.15605 1.49787 -0.009124 -0.045947 -0.020169 0.50124 13.89955 1.49787 -0.009124 0.045947 -0.020169 8.93419 9.94440 11.57357 0.001993 -0.009447 -0.003913 8.93419 6.11120 11.57357 0.001993 0.009447 -0.003913 1.29890 5.92179 16.29312 -0.007412 0.003377 0.004219 1.29890 10.13381 16.29312 -0.007412 -0.003377 0.004219 4.72579 13.89064 9.47517 0.000401 -0.000467 -0.001033 4.72579 2.16496 9.47517 0.000401 0.000467 -0.001033 9.57208 6.39901 16.96205 -0.028813 -0.021776 0.006893 9.57208 9.65659 16.96205 -0.028813 0.021776 0.006893 6.09511 14.29257 8.87452 0.009166 0.002037 -0.010637 6.09511 1.76303 8.87452 0.009166 -0.002037 -0.010637 6.58081 2.11199 16.80613 0.005688 0.010135 0.021083 6.58081 13.94361 16.80613 0.005688 -0.010135 0.021083 9.25100 10.20422 9.11381 0.025986 -0.002740 0.003709 9.25100 5.85138 9.11381 0.025986 0.002740 0.003709 5.06813 1.64127 16.72796 0.040275 0.007997 0.017901 5.06813 14.41433 16.72796 0.040275 -0.007997 0.017901 1.12860 9.77502 8.84004 -0.002174 -0.002941 -0.005100 1.12860 6.28058 8.84004 -0.002174 0.002941 -0.005100 9.28968 2.04500 13.87981 -0.006437 0.002430 -0.011858 9.28968 14.01060 13.87981 -0.006437 -0.002430 -0.011858 7.30236 2.12001 1.70861 -0.005963 -0.002594 0.022875 7.30236 13.93559 1.70861 -0.005963 0.002594 0.022875 6.21412 10.05512 11.94724 0.000254 0.012007 -0.004125 6.21412 6.00048 11.94724 0.000254 -0.012007 -0.004125 0.08500 3.20238 14.86008 0.005438 0.006932 0.011103 0.08500 12.85322 14.86008 0.005438 -0.006932 0.011103 6.90283 3.62960 1.32225 0.008169 0.026017 -0.008442 6.90283 12.42600 1.32225 0.008169 -0.026017 -0.008442 5.97000 11.28308 11.02414 0.007715 -0.006969 -0.000250 5.97000 4.77252 11.02414 0.007715 0.006969 -0.000250 5.90133 0.00000 3.80522 -0.005639 0.000000 -0.022625 1.24604 0.00000 11.89607 0.006472 0.000000 -0.018628 4.69452 8.02780 13.72431 0.013415 0.000000 -0.001334 4.57239 0.00000 4.66003 -0.024327 0.000000 -0.007225 2.68594 0.00000 11.13385 -0.001165 0.000000 -0.008020 3.34705 8.02780 14.56828 -0.022831 0.000000 0.004430 8.01903 8.02780 1.68723 0.009340 0.000000 -0.007123 4.55232 8.02780 4.09625 0.004775 0.000000 -0.003528 5.62789 13.03855 4.29895 -0.015711 0.008677 0.011704 5.62789 3.01705 4.29895 -0.015711 -0.008677 0.011704 0.11200 0.00000 4.14961 -0.012996 0.000000 0.012524 7.10037 0.00000 11.86583 0.000412 0.000000 -0.000926 8.44612 8.02780 14.19336 -0.003731 0.000000 -0.002509 3.42517 0.00000 14.10689 -0.008641 0.000000 0.009777 3.52751 0.00000 1.36105 0.003576 0.000000 0.002728 2.41656 8.02780 11.69827 0.002838 0.000000 0.004706 4.42821 4.99248 14.18756 0.014936 -0.000467 -0.008276 4.42821 11.06312 14.18756 0.014936 0.000467 -0.008276 2.78273 5.13561 2.01641 -0.005842 -0.016409 -0.004381 2.78273 10.91999 2.01641 -0.005842 0.016409 -0.004381 1.63298 12.85917 12.01081 0.003539 0.013604 0.003369 1.63298 3.19643 12.01081 0.003539 -0.013604 0.003369 1.27716 8.02780 3.40414 0.011162 0.000000 -0.009043 7.55408 8.02780 4.94826 -0.010780 0.000000 0.003871 2.82700 14.16018 3.80754 -0.017049 -0.005085 -0.010320 2.82700 1.89542 3.80754 -0.017049 0.005085 -0.010320 0.21308 0.00000 13.54520 0.021954 0.000000 -0.012894 6.60936 0.00000 1.91054 -0.010390 0.000000 -0.005536 5.66994 8.02780 11.87991 -0.007862 0.000000 0.000141 6.45137 0.00000 14.91437 -0.004835 0.000000 -0.002379 0.54201 0.00000 1.05280 -0.009713 0.000000 -0.016525 9.02589 8.02780 10.43944 -0.001047 0.000000 -0.007271 1.55837 6.22166 14.05533 0.000912 0.000473 0.010891 1.55837 9.83394 14.05533 0.000912 -0.000473 0.010891 5.67247 5.91992 1.36866 0.003563 -0.015225 0.005544 5.67247 10.13568 1.36866 0.003563 0.015225 0.005544 4.40888 14.25285 11.43031 -0.000444 -0.000554 0.005332 4.40888 1.80275 11.43031 -0.000444 0.000554 0.005332 ----------------------------------------------------------------------------------- total drift: -0.243969 0.000000 -0.006416 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7692486994 eV energy without entropy= -1366.7324216879 energy(sigma->0) = -1366.75083519 d Force = 0.5311406E-02[ 0.334E-02, 0.728E-02] d Energy = 0.5367039E-02-0.556E-04 d Force = 0.1152217E+03[ 0.115E+03, 0.115E+03] d Ewald = 0.1152217E+03-0.156E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005367 1 .order -0.005311 -0.007279 -0.003343 (g-gl).g = 0.205E-01 g.g = 0.225E-01 gl.gl = 0.215E-01 g(Force) = 0.225E-01 g(Stress)= 0.000E+00 ortho = 0.201E-02 gamma = 0.95439 trial = 0.29796 opt step = 0.55109 (harmonic = 0.55109) maximal distance =0.00925037 next E = -1366.770613 (d E = -0.00673) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1501822E-02 (-0.1117034E+00) number of electron 1120.0000002 magnetization augmentation part 69.9477189 magnetization free energy = -0.134477936264E+04 energy without entropy= -0.134474305968E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2636146E-02 (-0.2930732E-02) number of electron 1120.0000002 magnetization augmentation part 69.9391066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9337 0.9337 free energy = -0.134478199878E+04 energy without entropy= -0.134474400018E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1106081E-02 (-0.2381922E-03) number of electron 1120.0000001 magnetization augmentation part 69.9868897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5856 0.9845 0.1868 free energy = -0.134478310486E+04 energy without entropy= -0.134475484821E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.1235721E-02 (-0.5411445E-04) number of electron 1120.0000002 magnetization augmentation part 69.9352950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7417 1.1645 0.9176 0.1431 free energy = -0.134478186914E+04 energy without entropy= -0.134474330281E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.9911135E-04 (-0.3643047E-03) number of electron 1120.0000001 magnetization augmentation part 69.9468185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8510 1.9618 0.9952 0.1430 0.3042 free energy = -0.134478196825E+04 energy without entropy= -0.134474539580E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1924804E-03 (-0.1902533E-03) number of electron 1120.0000002 magnetization augmentation part 69.9461637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9106 2.2143 0.9459 0.9459 0.1430 0.3040 free energy = -0.134478177577E+04 energy without entropy= -0.134474525648E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.6168484E-05 (-0.7404521E-05) number of electron 1120.0000002 magnetization augmentation part 69.9461637 magnetization free energy = -0.134478178194E+04 energy without entropy= -0.134474500047E+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 -40.1640 2 -40.0835 3 -39.8844 4 -39.8844 5 -44.3109 6 -44.3109 7 -42.9228 8 -42.9228 9 -42.8342 10 -42.9477 11 -41.4473 12 -41.4473 13 -39.9247 14 -39.9247 15 -42.8132 16 -42.8132 17 -94.9184 18 -94.9184 19 -94.9086 20 -94.9086 21 -99.5465 22 -99.5465 23 -99.1534 24 -99.1534 25 -96.5474 26 -96.5474 27 -98.3820 28 -98.3820 29 -96.2742 30 -96.2742 31 -98.1963 32 -98.1963 33 -74.7438 34 -74.7438 35 -74.7255 36 -74.7255 37 -74.6658 38 -74.6658 39 -74.8160 40 -74.8160 41 -74.8297 42 -74.8297 43 -74.6403 44 -74.6403 45 -74.0943 46 -74.0943 47 -74.0850 48 -74.0850 49 -76.3069 50 -75.9385 51 -75.9385 52 -75.9841 53 -75.9841 54 -78.7033 55 -78.7033 56 -79.0137 57 -79.0137 58 -78.9843 59 -78.9843 60 -79.1830 61 -79.1830 62 -78.7842 63 -78.7842 64 -78.7944 65 -78.7944 66 -79.3641 67 -79.3641 68 -78.6120 69 -78.6120 70 -79.3984 71 -80.2685 72 -80.2685 73 -79.2555 74 -79.2555 75 -79.4778 76 -79.4778 77 -80.0225 78 -80.0225 79 -79.3363 80 -75.7897 81 -75.7897 82 -77.8395 83 -77.8395 84 -75.9969 85 -75.9969 86 -77.9459 87 -77.9459 88 -76.0087 89 -76.0087 90 -77.9667 91 -77.9667 92 -76.1773 93 -76.1773 94 -78.1226 95 -78.1226 96 -75.8994 97 -75.8994 98 -78.0082 99 -78.0082 100 -75.9330 101 -75.9330 102 -77.9032 103 -77.9032 104 -76.3310 105 -76.3310 106 -77.7432 107 -77.7432 108 -75.7508 109 -75.7508 110 -77.3920 111 -77.3920 112 -76.6607 113 -78.5615 114 -78.8973 115 -78.2000 116 -76.2601 117 -76.5018 118 -77.4740 119 -77.4740 120 -80.2213 121 -80.2213 122 -77.6573 123 -77.6573 124 -76.3197 125 -76.3197 126 -78.2299 127 -78.2299 128 -76.6865 129 -76.6865 130 -78.9310 131 -78.9310 132 -77.1896 133 -77.1896 134 -80.6263 135 -80.6263 136 -77.7963 137 -77.7963 138 -79.5499 139 -77.8052 140 -77.2565 141 -40.1271 142 -40.2984 143 -39.5147 144 -39.5147 145 -39.2658 146 -39.2658 147 -39.5394 148 -39.5394 149 -39.2036 150 -39.2036 151 -43.3289 152 -43.1487 153 -43.2392 154 -43.2392 155 -43.4651 156 -43.4651 157 -43.0169 158 -43.0169 159 -42.8605 160 -42.8605 161 -43.2404 162 -43.2404 163 -43.1919 164 -43.1919 165 -43.5898 166 -43.5898 167 -42.8441 168 -42.8441 169 -43.1662 170 -43.1830 171 -40.5066 172 -41.6130 173 -40.5019 174 -42.6270 175 -42.4266 176 -40.7268 177 -39.8709 178 -40.3009 179 -42.8309 180 -42.5401 181 -40.1855 182 -40.4223 183 -40.8589 184 -40.8589 185 -43.1577 186 -43.1577 187 -40.6063 188 -40.6063 189 -40.7610 190 -40.7610 191 -43.3843 192 -43.3843 193 -41.3494 194 -41.3494 195 -40.0088 196 -40.0088 197 -41.2194 198 -41.2194 199 -39.9218 200 -39.9218 201 -41.8559 202 -41.8559 203 -40.4863 204 -40.4863 205 -42.5084 206 -42.5084 207 -40.3440 208 -40.3440 209 -42.2457 210 -42.2457 211 -40.8009 212 -40.8009 213 -43.7720 214 -43.7720 215 -41.2356 216 -41.2356 217 -40.0564 218 -40.0564 219 -44.2235 220 -44.2235 221 -41.4704 222 -41.4704 223 -42.8663 224 -40.9728 225 -41.0055 226 -43.3885 227 -41.4373 228 -40.9955 229 -41.0550 230 -40.0200 231 -39.8715 232 -39.8715 233 -40.0597 234 -38.0977 235 -37.5318 236 -37.1543 237 -40.5179 238 -37.9121 239 -37.0318 240 -37.0318 241 -40.6098 242 -40.6098 243 -37.6360 244 -37.6360 245 -98.6634 246 -98.1671 247 -98.1108 248 -98.1108 249 -96.0894 250 -98.1212 251 -96.4873 252 -95.4403 253 -97.4409 254 -96.2248 255 -95.5121 256 -95.5121 257 -98.1498 258 -98.1498 259 -95.9384 260 -95.9384 E-fermi : -0.6727 XC(G=0): -5.2796 alpha+bet : -4.4302 Fermi energy: -0.6726677863 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7571 2.00000 2 -33.3242 2.00000 3 -33.3241 2.00000 4 -33.2295 2.00000 5 -32.7765 2.00000 6 -32.7482 2.00000 7 -32.6075 2.00000 8 -32.6073 2.00000 9 -30.8175 2.00000 10 -30.6469 2.00000 11 -30.3639 2.00000 12 -30.3639 2.00000 13 -30.2556 2.00000 14 -29.8908 2.00000 15 -29.7681 2.00000 16 -29.7679 2.00000 17 -27.9973 2.00000 18 -27.9904 2.00000 19 -27.5061 2.00000 20 -27.5010 2.00000 21 -26.7737 2.00000 22 -26.7679 2.00000 23 -26.6038 2.00000 24 -26.5984 2.00000 25 -25.1928 2.00000 26 -25.1915 2.00000 27 -24.9296 2.00000 28 -24.9229 2.00000 29 -24.8177 2.00000 30 -24.8144 2.00000 31 -24.7634 2.00000 32 -24.7612 2.00000 33 -24.6145 2.00000 34 -24.6099 2.00000 35 -24.5837 2.00000 36 -24.5804 2.00000 37 -24.2251 2.00000 38 -24.1691 2.00000 39 -24.1560 2.00000 40 -24.1212 2.00000 41 -24.0940 2.00000 42 -24.0665 2.00000 43 -23.9975 2.00000 44 -23.8182 2.00000 45 -23.7940 2.00000 46 -23.7925 2.00000 47 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0.009627 0.005527 -0.006424 6.42716 14.11418 14.15046 0.009627 -0.005527 -0.006424 0.49970 2.15504 1.49743 -0.017445 -0.062901 -0.035713 0.49970 13.90056 1.49743 -0.017445 0.062901 -0.035713 8.93404 9.94438 11.57338 0.003494 -0.005780 0.000911 8.93404 6.11122 11.57338 0.003494 0.005780 0.000911 1.29758 5.92362 16.29348 -0.008742 0.001519 0.010428 1.29758 10.13198 16.29348 -0.008742 -0.001519 0.010428 4.72684 13.89083 9.47410 -0.021462 0.000831 0.034820 4.72684 2.16477 9.47410 -0.021462 -0.000831 0.034820 9.57143 6.39942 16.96380 -0.039090 -0.018713 0.006535 9.57143 9.65618 16.96380 -0.039090 0.018713 0.006535 6.09620 14.29202 8.87414 -0.007014 -0.003498 -0.014533 6.09620 1.76358 8.87414 -0.007014 0.003498 -0.014533 6.58289 2.11239 16.80821 -0.019619 0.012213 0.037366 6.58289 13.94321 16.80821 -0.019619 -0.012213 0.037366 9.25243 10.20366 9.11460 0.026355 -0.003303 0.002181 9.25243 5.85194 9.11460 0.026355 0.003303 0.002181 5.07070 1.63990 16.72803 0.046925 0.017205 0.026472 5.07070 14.41570 16.72803 0.046925 -0.017205 0.026472 1.12998 9.77518 8.83907 -0.007417 0.000293 -0.009489 1.12998 6.28042 8.83907 -0.007417 -0.000293 -0.009489 9.28952 2.04507 13.88037 -0.004676 0.009365 -0.009404 9.28952 14.01053 13.88037 -0.004676 -0.009365 -0.009404 7.29918 2.12205 1.70890 -0.014426 -0.073744 0.004720 7.29918 13.93355 1.70890 -0.014426 0.073744 0.004720 6.21351 10.05518 11.94726 -0.000592 0.007895 -0.005523 6.21351 6.00042 11.94726 -0.000592 -0.007895 -0.005523 0.08481 3.20347 14.85969 0.012207 0.006374 0.023638 0.08481 12.85213 14.85969 0.012207 -0.006374 0.023638 6.89911 3.63071 1.32426 0.008982 0.025076 -0.008823 6.89911 12.42489 1.32426 0.008982 -0.025076 -0.008823 5.96962 11.28323 11.02381 0.010158 -0.010449 0.008379 5.96962 4.77237 11.02381 0.010158 0.010449 0.008379 5.90024 0.00000 3.80335 -0.014220 0.000000 0.017266 1.24564 0.00000 11.89586 0.014874 0.000000 -0.032561 4.69444 8.02780 13.72588 0.019621 0.000000 -0.028093 4.57192 0.00000 4.66019 0.007868 0.000000 -0.001193 2.68579 0.00000 11.13342 -0.002732 0.000000 -0.007051 3.34821 8.02780 14.57000 -0.095247 0.000000 -0.005699 8.01817 8.02780 1.68615 0.009088 0.000000 -0.006741 4.55219 8.02780 4.09661 0.003918 0.000000 -0.006757 5.62698 13.03901 4.29953 -0.014715 0.010387 0.011602 5.62698 3.01659 4.29953 -0.014715 -0.010387 0.011602 0.11017 0.00000 4.14786 -0.018575 0.000000 0.007447 7.10067 0.00000 11.86600 -0.001193 0.000000 0.000054 8.44583 8.02780 14.19390 -0.001787 0.000000 -0.000580 3.42449 0.00000 14.10771 -0.009375 0.000000 0.008634 3.52595 0.00000 1.35929 0.003367 0.000000 0.002116 2.41641 8.02780 11.69815 0.002937 0.000000 0.006771 4.42880 4.99280 14.18828 0.013045 -0.001678 -0.009499 4.42880 11.06280 14.18828 0.013045 0.001678 -0.009499 2.78292 5.13381 2.01600 -0.009336 -0.014616 -0.004801 2.78292 10.92179 2.01600 -0.009336 0.014616 -0.004801 1.63373 12.85868 12.01082 0.003144 0.013026 0.007665 1.63373 3.19692 12.01082 0.003144 -0.013026 0.007665 1.27747 8.02780 3.40213 0.010051 0.000000 -0.006038 7.55387 8.02780 4.94808 -0.011371 0.000000 0.002494 2.82557 14.15981 3.80571 -0.015121 -0.004945 -0.009090 2.82557 1.89579 3.80571 -0.015121 0.004945 -0.009090 0.21280 0.00000 13.54618 0.023879 0.000000 -0.018713 6.60788 0.00000 1.90934 -0.015066 0.000000 -0.001594 5.66929 8.02780 11.88028 -0.006534 0.000000 0.000648 6.45121 0.00000 14.91431 -0.004956 0.000000 -0.002476 0.54043 0.00000 1.05187 -0.008926 0.000000 -0.017724 9.02552 8.02780 10.43983 -0.000363 0.000000 -0.010010 1.55862 6.22168 14.05650 -0.001048 -0.000463 0.007373 1.55862 9.83392 14.05650 -0.001048 0.000463 0.007373 5.67154 5.91766 1.36755 0.007778 -0.013927 0.007426 5.67154 10.13794 1.36755 0.007778 0.013927 0.007426 4.40949 14.25256 11.43081 -0.000767 0.000329 0.004277 4.40949 1.80304 11.43081 -0.000767 -0.000329 0.004277 ----------------------------------------------------------------------------------- total drift: -0.257383 0.000000 0.045834 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7705681339 eV energy without entropy= -1366.7337866665 energy(sigma->0) = -1366.75217740 d Force = 0.1334054E-02[-0.172E-03, 0.284E-02] d Energy = 0.1319434E-02 0.146E-04 d Force = 0.9786974E+02[ 0.979E+02, 0.979E+02] d Ewald = 0.9786974E+02-0.353E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3598039E-02 (-0.1531090E+00) number of electron 1120.0000002 magnetization augmentation part 69.9349903 magnetization free energy = -0.134478537381E+04 energy without entropy= -0.134474743954E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5289579E-02 (-0.3909608E-02) number of electron 1120.0000002 magnetization augmentation part 69.9940876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3713 0.3713 free energy = -0.134479066339E+04 energy without entropy= -0.134476464006E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1056296E-02 (-0.2313707E-03) number of electron 1120.0000002 magnetization augmentation part 69.8717123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5249 0.9128 0.1369 free energy = -0.134479171969E+04 energy without entropy= -0.134474478441E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3109562E-02 (-0.7768836E-04) number of electron 1120.0000002 magnetization augmentation part 69.9560006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0291 1.9678 0.9892 0.1301 free energy = -0.134478861012E+04 energy without entropy= -0.134475459787E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2629780E-04 (-0.1282721E-03) number of electron 1120.0000002 magnetization augmentation part 69.9331323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9296 2.1141 0.9805 0.1298 0.4940 free energy = -0.134478863642E+04 energy without entropy= -0.134475045100E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.4130046E-04 (-0.1088786E-03) number of electron 1120.0000002 magnetization augmentation part 69.9369551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8856 2.2239 0.8795 0.8795 0.1298 0.3155 free energy = -0.134478859512E+04 energy without entropy= -0.134475101659E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4071312E-04 (-0.2822706E-04) number of electron 1120.0000002 magnetization augmentation part 69.9369551 magnetization free energy = -0.134478855441E+04 energy without entropy= -0.134475181892E+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 -40.1664 2 -40.0782 3 -39.8842 4 -39.8842 5 -44.3099 6 -44.3099 7 -42.9223 8 -42.9223 9 -42.8385 10 -42.9481 11 -41.4478 12 -41.4478 13 -39.9225 14 -39.9225 15 -42.8137 16 -42.8137 17 -94.9194 18 -94.9194 19 -94.9116 20 -94.9116 21 -99.5520 22 -99.5520 23 -99.1550 24 -99.1550 25 -96.5447 26 -96.5447 27 -98.3841 28 -98.3841 29 -96.2687 30 -96.2687 31 -98.1961 32 -98.1961 33 -74.7421 34 -74.7421 35 -74.7284 36 -74.7284 37 -74.6677 38 -74.6677 39 -74.8206 40 -74.8206 41 -74.8277 42 -74.8277 43 -74.6460 44 -74.6460 45 -74.0900 46 -74.0900 47 -74.0853 48 -74.0853 49 -76.3059 50 -75.9400 51 -75.9400 52 -75.9844 53 -75.9844 54 -78.7060 55 -78.7060 56 -79.0178 57 -79.0178 58 -78.9856 59 -78.9856 60 -79.1875 61 -79.1875 62 -78.7870 63 -78.7870 64 -78.7908 65 -78.7908 66 -79.3682 67 -79.3682 68 -78.6137 69 -78.6137 70 -79.3965 71 -80.2680 72 -80.2680 73 -79.2605 74 -79.2605 75 -79.4793 76 -79.4793 77 -80.0219 78 -80.0219 79 -79.3326 80 -75.7816 81 -75.7816 82 -77.8358 83 -77.8358 84 -75.9931 85 -75.9931 86 -77.9453 87 -77.9453 88 -76.0061 89 -76.0061 90 -77.9645 91 -77.9645 92 -76.1794 93 -76.1794 94 -78.1283 95 -78.1283 96 -75.8970 97 -75.8970 98 -78.0062 99 -78.0062 100 -75.9300 101 -75.9300 102 -77.9022 103 -77.9022 104 -76.3283 105 -76.3283 106 -77.7488 107 -77.7488 108 -75.7444 109 -75.7444 110 -77.3994 111 -77.3994 112 -76.6562 113 -78.5608 114 -78.8995 115 -78.2055 116 -76.2616 117 -76.5009 118 -77.4720 119 -77.4720 120 -80.2191 121 -80.2191 122 -77.6566 123 -77.6566 124 -76.3150 125 -76.3150 126 -78.2321 127 -78.2321 128 -76.6865 129 -76.6865 130 -78.9309 131 -78.9309 132 -77.1875 133 -77.1875 134 -80.6265 135 -80.6265 136 -77.7980 137 -77.7980 138 -79.5515 139 -77.8047 140 -77.2538 141 -40.1293 142 -40.2864 143 -39.5171 144 -39.5171 145 -39.2706 146 -39.2706 147 -39.5388 148 -39.5388 149 -39.2013 150 -39.2013 151 -43.3279 152 -43.1520 153 -43.2326 154 -43.2326 155 -43.4616 156 -43.4616 157 -43.0210 158 -43.0210 159 -42.8620 160 -42.8620 161 -43.2430 162 -43.2430 163 -43.1943 164 -43.1943 165 -43.5885 166 -43.5885 167 -42.8454 168 -42.8454 169 -43.1558 170 -43.1913 171 -40.5044 172 -41.6117 173 -40.4931 174 -42.6238 175 -42.4300 176 -40.7417 177 -39.8754 178 -40.2999 179 -42.8351 180 -42.5450 181 -40.1935 182 -40.4077 183 -40.8524 184 -40.8524 185 -43.1590 186 -43.1590 187 -40.6035 188 -40.6035 189 -40.7542 190 -40.7542 191 -43.3781 192 -43.3781 193 -41.3452 194 -41.3452 195 -40.0067 196 -40.0067 197 -41.2264 198 -41.2264 199 -39.9123 200 -39.9123 201 -41.8592 202 -41.8592 203 -40.4854 204 -40.4854 205 -42.5098 206 -42.5098 207 -40.3532 208 -40.3532 209 -42.2462 210 -42.2462 211 -40.7991 212 -40.7991 213 -43.7748 214 -43.7748 215 -41.2370 216 -41.2370 217 -40.0531 218 -40.0531 219 -44.2269 220 -44.2269 221 -41.4718 222 -41.4718 223 -42.8592 224 -40.9799 225 -41.0069 226 -43.3849 227 -41.4342 228 -40.9907 229 -41.0591 230 -40.0221 231 -39.8727 232 -39.8727 233 -40.0594 234 -38.0989 235 -37.5317 236 -37.1509 237 -40.5185 238 -37.9122 239 -37.0294 240 -37.0294 241 -40.6105 242 -40.6105 243 -37.6365 244 -37.6365 245 -98.6642 246 -98.1722 247 -98.1112 248 -98.1112 249 -96.0852 250 -98.1232 251 -96.4873 252 -95.4401 253 -97.4434 254 -96.2254 255 -95.5098 256 -95.5098 257 -98.1533 258 -98.1533 259 -95.9382 260 -95.9382 E-fermi : -0.6724 XC(G=0): -5.2802 alpha+bet : -4.4302 Fermi energy: -0.6723668065 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7611 2.00000 2 -33.3250 2.00000 3 -33.3248 2.00000 4 -33.2302 2.00000 5 -32.7763 2.00000 6 -32.7503 2.00000 7 -32.6087 2.00000 8 -32.6086 2.00000 9 -30.8187 2.00000 10 -30.6469 2.00000 11 -30.3643 2.00000 12 -30.3642 2.00000 13 -30.2554 2.00000 14 -29.8874 2.00000 15 -29.7657 2.00000 16 -29.7655 2.00000 17 -27.9912 2.00000 18 -27.9842 2.00000 19 -27.5030 2.00000 20 -27.4979 2.00000 21 -26.7763 2.00000 22 -26.7704 2.00000 23 -26.6055 2.00000 24 -26.6001 2.00000 25 -25.1951 2.00000 26 -25.1938 2.00000 27 -24.9314 2.00000 28 -24.9247 2.00000 29 -24.8152 2.00000 30 -24.8119 2.00000 31 -24.7609 2.00000 32 -24.7586 2.00000 33 -24.6113 2.00000 34 -24.6067 2.00000 35 -24.5825 2.00000 36 -24.5793 2.00000 37 -24.2225 2.00000 38 -24.1710 2.00000 39 -24.1580 2.00000 40 -24.1211 2.00000 41 -24.0951 2.00000 42 -24.0676 2.00000 43 -23.9937 2.00000 44 -23.8191 2.00000 45 -23.7936 2.00000 46 -23.7898 2.00000 47 -23.7724 2.00000 48 -23.7071 2.00000 49 -23.6578 2.00000 50 -23.5928 2.00000 51 -23.5837 2.00000 52 -23.5706 2.00000 53 -23.4025 2.00000 54 -23.3545 2.00000 55 -23.3117 2.00000 56 -23.3054 2.00000 57 -23.2968 2.00000 58 -23.2968 2.00000 59 -23.2920 2.00000 60 -23.2860 2.00000 61 -23.2159 2.00000 62 -23.1829 2.00000 63 -23.1825 2.00000 64 -23.0004 2.00000 65 -22.9720 2.00000 66 -22.9494 2.00000 67 -22.6373 2.00000 68 -22.6352 2.00000 69 -22.6222 2.00000 70 -22.6113 2.00000 71 -22.5312 2.00000 72 -22.5271 2.00000 73 -22.4913 2.00000 74 -22.4554 2.00000 75 -22.4285 2.00000 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0.013895 6.35288 9.67946 6.81329 0.058957 0.023656 -0.004679 6.35288 6.37614 6.81329 0.058957 -0.023656 -0.004679 0.76229 10.04877 3.94685 -0.028599 0.004991 -0.031576 0.76229 6.00683 3.94685 -0.028599 -0.004991 -0.031576 1.29368 11.18992 4.88031 -0.005314 0.020394 -0.007805 1.29368 4.86568 4.88031 -0.005314 -0.020394 -0.007805 2.54413 8.02780 1.72066 -0.000427 0.000000 0.004052 3.87601 8.02780 0.85471 -0.006110 0.000000 -0.018087 0.26531 0.00000 15.97033 0.007268 0.000000 -0.012405 5.48386 8.02780 9.82470 -0.004465 0.000000 0.025438 9.17743 0.00000 17.38057 -0.012891 0.000000 0.014499 6.39342 8.02780 8.56871 0.037922 0.000000 -0.014323 6.30852 0.00000 6.28890 -0.004507 0.000000 0.005253 1.10814 0.00000 9.66025 0.011061 0.000000 0.011936 4.99079 8.02780 16.25756 0.006807 0.000000 0.021687 9.07034 8.02780 19.80972 0.016344 0.000000 -0.034742 5.77272 0.00000 7.75178 -0.011649 0.000000 -0.008262 1.61028 0.00000 8.16646 0.020431 0.000000 0.001660 4.45141 8.02780 17.73530 0.029268 0.000000 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-0.020692 0.027616 0.011980 6.09735 14.29136 8.87354 -0.004653 0.000736 -0.012733 6.09735 1.76424 8.87354 -0.004653 -0.000736 -0.012733 6.58500 2.11298 16.81102 -0.016642 0.011852 0.035916 6.58500 13.94262 16.81102 -0.016642 -0.011852 0.035916 9.25437 10.20299 9.11551 0.022883 -0.004260 0.004198 9.25437 5.85261 9.11551 0.022883 0.004260 0.004198 5.07417 1.63857 16.72842 0.027645 0.004563 0.008692 5.07417 14.41703 16.72842 0.027645 -0.004563 0.008692 1.13145 9.77536 8.83785 -0.000805 -0.002900 -0.008460 1.13145 6.28024 8.83785 -0.000805 0.002900 -0.008460 9.28927 2.04527 13.88088 -0.002161 0.007111 -0.007538 9.28927 14.01033 13.88088 -0.002161 -0.007111 -0.007538 7.29541 2.12345 1.70929 -0.013263 -0.074942 0.002187 7.29541 13.93215 1.70929 -0.013263 0.074942 0.002187 6.21281 10.05535 11.94721 0.000544 0.006225 -0.005781 6.21281 6.00025 11.94721 0.000544 -0.006225 -0.005781 0.08475 3.20479 14.85952 0.009653 0.001124 0.016374 0.08475 12.85081 14.85952 0.009653 -0.001124 0.016374 6.89503 3.63228 1.32642 -0.003897 0.038859 -0.024780 6.89503 12.42332 1.32642 -0.003897 -0.038859 -0.024780 5.96932 11.28326 11.02354 0.010242 -0.009768 0.006875 5.96932 4.77234 11.02354 0.010242 0.009768 0.006875 5.89884 0.00000 3.80146 -0.017762 0.000000 0.039042 1.24536 0.00000 11.89523 0.007561 0.000000 -0.009969 4.69459 8.02780 13.72732 0.020435 0.000000 -0.037342 4.57148 0.00000 4.66036 0.029347 0.000000 0.001990 2.68559 0.00000 11.13286 -0.017923 0.000000 -0.003977 3.34836 8.02780 14.57188 -0.085416 0.000000 -0.008350 8.01732 8.02780 1.68486 0.007731 0.000000 -0.009438 4.55209 8.02780 4.09693 0.002093 0.000000 -0.009069 5.62578 13.03966 4.30033 -0.015429 0.013603 0.012121 5.62578 3.01594 4.30033 -0.015429 -0.013603 0.012121 0.10787 0.00000 4.14597 -0.015354 0.000000 0.008407 7.10100 0.00000 11.86619 -0.001216 0.000000 0.000065 8.44549 8.02780 14.19450 -0.000083 0.000000 0.000711 3.42360 0.00000 14.10875 -0.009902 0.000000 0.004016 3.52424 0.00000 1.35733 0.004800 0.000000 0.007836 2.41627 8.02780 11.69809 0.002414 0.000000 0.010107 4.42961 4.99315 14.18898 0.010188 -0.003811 -0.008010 4.42961 11.06245 14.18898 0.010188 0.003811 -0.008010 2.78303 5.13160 2.01549 -0.010727 -0.013131 -0.003536 2.78303 10.92400 2.01549 -0.010727 0.013131 -0.003536 1.63461 12.85829 12.01092 0.002374 0.013915 0.009457 1.63461 3.19731 12.01092 0.002374 -0.013915 0.009457 1.27793 8.02780 3.39979 0.009102 0.000000 -0.004069 7.55349 8.02780 4.94790 -0.011048 0.000000 0.001591 2.82376 14.15933 3.80353 -0.011872 -0.003828 -0.007103 2.82376 1.89627 3.80353 -0.011872 0.003828 -0.007103 0.21277 0.00000 13.54705 0.023149 0.000000 -0.021238 6.60601 0.00000 1.90797 -0.015774 0.000000 0.000139 5.66848 8.02780 11.88070 -0.005246 0.000000 -0.000128 6.45098 0.00000 14.91421 -0.004875 0.000000 -0.002776 0.53854 0.00000 1.05060 -0.007487 0.000000 -0.018113 9.02510 8.02780 10.44016 -0.000008 0.000000 -0.011324 1.55890 6.22170 14.05790 -0.002918 -0.000883 0.001377 1.55890 9.83390 14.05790 -0.002918 0.000883 0.001377 5.67058 5.91496 1.36639 0.011181 -0.011003 0.008501 5.67058 10.14064 1.36639 0.011181 0.011003 0.008501 4.41017 14.25222 11.43142 -0.000817 0.001067 0.001464 4.41017 1.80338 11.43142 -0.000817 -0.001067 0.001464 ----------------------------------------------------------------------------------- total drift: -0.337971 0.000000 0.077766 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7746381173 eV energy without entropy= -1366.7379026293 energy(sigma->0) = -1366.75627037 d Force = 0.4130957E-02[ 0.298E-02, 0.528E-02] d Energy = 0.4069983E-02 0.610E-04 d Force = 0.1169045E+03[ 0.117E+03, 0.117E+03] d Ewald = 0.1169045E+03 0.358E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004070 1 .order -0.004131 -0.005278 -0.002984 (g-gl).g = 0.255E-01 g.g = 0.217E-01 gl.gl = 0.225E-01 g(Force) = 0.217E-01 g(Stress)= 0.000E+00 ortho =-0.680E-03 gamma = 1.13365 trial = 0.25177 opt step = 0.57932 (harmonic = 0.57932) maximal distance =0.01255321 next E = -1366.776640 (d E = -0.00607) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2492835E-03 (-0.2592436E+00) number of electron 1120.0000005 magnetization augmentation part 69.9268368 magnetization free energy = -0.134478884441E+04 energy without entropy= -0.134475036604E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.9498415E-02 (-0.6680430E-02) number of electron 1120.0000004 magnetization augmentation part 70.0069626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3678 0.3678 free energy = -0.134479834282E+04 energy without entropy= -0.134477676269E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.9000999E-03 (-0.4139382E-03) number of electron 1120.0000005 magnetization augmentation part 69.8486766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5279 0.9143 0.1414 free energy = -0.134479924292E+04 energy without entropy= -0.134475056686E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.4790744E-02 (-0.1600931E-03) number of electron 1120.0000005 magnetization augmentation part 69.9583240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9700 1.7947 0.9820 0.1333 free energy = -0.134479445218E+04 energy without entropy= -0.134476194542E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.8664888E-04 (-0.3797159E-03) number of electron 1120.0000005 magnetization augmentation part 69.9246744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8904 2.0834 0.9780 0.1328 0.3675 free energy = -0.134479453882E+04 energy without entropy= -0.134475578163E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1866964E-03 (-0.4081350E-03) number of electron 1120.0000005 magnetization augmentation part 69.9261241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8734 2.2090 0.8711 0.8711 0.1329 0.2827 free energy = -0.134479435213E+04 energy without entropy= -0.134475578109E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1137450E-03 (-0.4246122E-04) number of electron 1120.0000005 magnetization augmentation part 69.9362132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9367 2.3699 0.9879 0.9879 0.8594 0.1329 0.2823 free energy = -0.134479423838E+04 energy without entropy= -0.134475751351E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.7173236E-05 (-0.6582084E-05) number of electron 1120.0000005 magnetization augmentation part 69.9362132 magnetization free energy = -0.134479424556E+04 energy without entropy= -0.134475734613E+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 -40.1710 2 -40.0714 3 -39.8847 4 -39.8847 5 -44.3086 6 -44.3086 7 -42.9210 8 -42.9210 9 -42.8441 10 -42.9482 11 -41.4493 12 -41.4493 13 -39.9206 14 -39.9206 15 -42.8141 16 -42.8141 17 -94.9214 18 -94.9214 19 -94.9123 20 -94.9123 21 -99.5578 22 -99.5578 23 -99.1562 24 -99.1562 25 -96.5435 26 -96.5435 27 -98.3868 28 -98.3868 29 -96.2631 30 -96.2631 31 -98.1963 32 -98.1963 33 -74.7406 34 -74.7406 35 -74.7312 36 -74.7312 37 -74.6710 38 -74.6710 39 -74.8262 40 -74.8262 41 -74.8223 42 -74.8223 43 -74.6527 44 -74.6527 45 -74.0856 46 -74.0856 47 -74.0813 48 -74.0813 49 -76.3050 50 -75.9433 51 -75.9433 52 -75.9869 53 -75.9869 54 -78.7088 55 -78.7088 56 -79.0223 57 -79.0223 58 -78.9865 59 -78.9865 60 -79.1926 61 -79.1926 62 -78.7900 63 -78.7900 64 -78.7850 65 -78.7850 66 -79.3734 67 -79.3734 68 -78.6155 69 -78.6155 70 -79.3933 71 -80.2667 72 -80.2667 73 -79.2666 74 -79.2666 75 -79.4806 76 -79.4806 77 -80.0212 78 -80.0212 79 -79.3279 80 -75.7731 81 -75.7731 82 -77.8302 83 -77.8302 84 -75.9906 85 -75.9906 86 -77.9442 87 -77.9442 88 -76.0038 89 -76.0038 90 -77.9616 91 -77.9616 92 -76.1837 93 -76.1837 94 -78.1362 95 -78.1362 96 -75.8953 97 -75.8953 98 -78.0037 99 -78.0037 100 -75.9267 101 -75.9267 102 -77.9009 103 -77.9009 104 -76.3250 105 -76.3250 106 -77.7554 107 -77.7554 108 -75.7360 109 -75.7360 110 -77.4091 111 -77.4091 112 -76.6518 113 -78.5599 114 -78.9027 115 -78.2125 116 -76.2649 117 -76.5004 118 -77.4703 119 -77.4703 120 -80.2167 121 -80.2167 122 -77.6556 123 -77.6556 124 -76.3108 125 -76.3108 126 -78.2352 127 -78.2352 128 -76.6881 129 -76.6881 130 -78.9304 131 -78.9304 132 -77.1853 133 -77.1853 134 -80.6266 135 -80.6266 136 -77.8008 137 -77.8008 138 -79.5535 139 -77.8042 140 -77.2526 141 -40.1331 142 -40.2711 143 -39.5211 144 -39.5211 145 -39.2770 146 -39.2770 147 -39.5389 148 -39.5389 149 -39.1989 150 -39.1989 151 -43.3258 152 -43.1555 153 -43.2240 154 -43.2240 155 -43.4570 156 -43.4570 157 -43.0261 158 -43.0261 159 -42.8630 160 -42.8630 161 -43.2461 162 -43.2461 163 -43.1963 164 -43.1963 165 -43.5865 166 -43.5865 167 -42.8465 168 -42.8465 169 -43.1418 170 -43.2021 171 -40.5015 172 -41.6104 173 -40.4823 174 -42.6197 175 -42.4348 176 -40.7611 177 -39.8822 178 -40.3008 179 -42.8405 180 -42.5507 181 -40.2059 182 -40.3895 183 -40.8445 184 -40.8445 185 -43.1605 186 -43.1605 187 -40.6006 188 -40.6006 189 -40.7462 190 -40.7462 191 -43.3703 192 -43.3703 193 -41.3403 194 -41.3403 195 -40.0053 196 -40.0053 197 -41.2349 198 -41.2349 199 -39.9010 200 -39.9010 201 -41.8636 202 -41.8636 203 -40.4854 204 -40.4854 205 -42.5106 206 -42.5106 207 -40.3659 208 -40.3659 209 -42.2464 210 -42.2464 211 -40.7971 212 -40.7971 213 -43.7779 214 -43.7779 215 -41.2398 216 -41.2398 217 -40.0492 218 -40.0492 219 -44.2320 220 -44.2320 221 -41.4748 222 -41.4748 223 -42.8506 224 -40.9897 225 -41.0098 226 -43.3805 227 -41.4297 228 -40.9854 229 -41.0646 230 -40.0243 231 -39.8744 232 -39.8744 233 -40.0597 234 -38.1010 235 -37.5334 236 -37.1467 237 -40.5198 238 -37.9133 239 -37.0271 240 -37.0271 241 -40.6112 242 -40.6112 243 -37.6373 244 -37.6373 245 -98.6646 246 -98.1786 247 -98.1114 248 -98.1114 249 -96.0803 250 -98.1258 251 -96.4877 252 -95.4403 253 -97.4469 254 -96.2262 255 -95.5077 256 -95.5077 257 -98.1577 258 -98.1577 259 -95.9378 260 -95.9378 E-fermi : -0.6717 XC(G=0): -5.2801 alpha+bet : -4.4302 Fermi energy: -0.6716776012 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7664 2.00000 2 -33.3256 2.00000 3 -33.3254 2.00000 4 -33.2314 2.00000 5 -32.7767 2.00000 6 -32.7525 2.00000 7 -32.6105 2.00000 8 -32.6103 2.00000 9 -30.8207 2.00000 10 -30.6480 2.00000 11 -30.3650 2.00000 12 -30.3649 2.00000 13 -30.2570 2.00000 14 -29.8833 2.00000 15 -29.7635 2.00000 16 -29.7633 2.00000 17 -27.9824 2.00000 18 -27.9754 2.00000 19 -27.4981 2.00000 20 -27.4930 2.00000 21 -26.7795 2.00000 22 -26.7736 2.00000 23 -26.6077 2.00000 24 -26.6024 2.00000 25 -25.1981 2.00000 26 -25.1968 2.00000 27 -24.9354 2.00000 28 -24.9288 2.00000 29 -24.8117 2.00000 30 -24.8084 2.00000 31 -24.7575 2.00000 32 -24.7552 2.00000 33 -24.6082 2.00000 34 -24.6036 2.00000 35 -24.5807 2.00000 36 -24.5775 2.00000 37 -24.2193 2.00000 38 -24.1727 2.00000 39 -24.1599 2.00000 40 -24.1201 2.00000 41 -24.0960 2.00000 42 -24.0685 2.00000 43 -23.9886 2.00000 44 -23.8197 2.00000 45 -23.7927 2.00000 46 -23.7856 2.00000 47 -23.7684 2.00000 48 -23.7070 2.00000 49 -23.6569 2.00000 50 -23.5936 2.00000 51 -23.5854 2.00000 52 -23.5717 2.00000 53 -23.4018 2.00000 54 -23.3533 2.00000 55 -23.3020 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0.004325 -0.004791 9.28895 14.01007 13.88155 0.000948 -0.004325 -0.004791 7.29050 2.12528 1.70979 -0.011680 -0.077074 -0.001417 7.29050 13.93032 1.70979 -0.011680 0.077074 -0.001417 6.21189 10.05556 11.94715 0.001893 0.004335 -0.006059 6.21189 6.00004 11.94715 0.001893 -0.004335 -0.006059 0.08466 3.20650 14.85931 0.006054 -0.005794 0.006965 0.08466 12.84910 14.85931 0.006054 0.005794 0.006965 6.88971 3.63431 1.32922 -0.020381 0.056627 -0.045246 6.88971 12.42129 1.32922 -0.020381 -0.056627 -0.045246 5.96893 11.28330 11.02319 0.010065 -0.008865 0.005043 5.96893 4.77230 11.02319 0.010065 0.008865 0.005043 5.89701 0.00000 3.79900 -0.022649 0.000000 0.067439 1.24501 0.00000 11.89441 -0.002107 0.000000 0.019313 4.69479 8.02780 13.72918 0.021205 0.000000 -0.047333 4.57092 0.00000 4.66059 0.056471 0.000000 0.006277 2.68533 0.00000 11.13213 -0.037997 0.000000 0.000287 3.34856 8.02780 14.57431 -0.072225 0.000000 -0.011098 8.01621 8.02780 1.68317 0.005549 0.000000 -0.013387 4.55196 8.02780 4.09735 -0.000604 0.000000 -0.011606 5.62422 13.04051 4.30137 -0.016013 0.017255 0.013133 5.62422 3.01509 4.30137 -0.016013 -0.017255 0.013133 0.10488 0.00000 4.14351 -0.010460 0.000000 0.008219 7.10142 0.00000 11.86644 -0.000711 0.000000 0.001867 8.44504 8.02780 14.19529 0.003779 0.000000 -0.002084 3.42245 0.00000 14.11010 -0.011230 0.000000 0.002846 3.52202 0.00000 1.35477 0.009271 0.000000 0.005898 2.41609 8.02780 11.69802 0.000202 0.000000 0.012785 4.43067 4.99359 14.18989 0.006269 -0.003980 -0.006587 4.43067 11.06201 14.18989 0.006269 0.003980 -0.006587 2.78316 5.12872 2.01481 -0.013171 -0.006694 -0.002059 2.78316 10.92688 2.01481 -0.013171 0.006694 -0.002059 1.63575 12.85778 12.01105 -0.002002 0.016923 0.013685 1.63575 3.19782 12.01105 -0.002002 -0.016923 0.013685 1.27854 8.02780 3.39674 0.007969 0.000000 -0.002318 7.55300 8.02780 4.94766 -0.011007 0.000000 0.001015 2.82142 14.15871 3.80070 -0.008380 -0.002533 -0.005023 2.82142 1.89689 3.80070 -0.008380 0.002533 -0.005023 0.21273 0.00000 13.54819 0.021845 0.000000 -0.023503 6.60359 0.00000 1.90618 -0.017760 0.000000 0.002171 5.66742 8.02780 11.88125 -0.003662 0.000000 0.000413 6.45068 0.00000 14.91408 -0.004936 0.000000 -0.002455 0.53608 0.00000 1.04895 -0.006803 0.000000 -0.019028 9.02455 8.02780 10.44057 0.000571 0.000000 -0.011565 1.55926 6.22172 14.05973 -0.005335 -0.001039 -0.003788 1.55926 9.83388 14.05973 -0.005335 0.001039 -0.003788 5.66934 5.91143 1.36488 0.015116 -0.008659 0.009396 5.66934 10.14417 1.36488 0.015116 0.008659 0.009396 4.41106 14.25179 11.43222 -0.000771 0.001955 -0.000724 4.41106 1.80381 11.43222 -0.000771 -0.001955 -0.000724 ----------------------------------------------------------------------------------- total drift: -0.376715 0.000000 0.055516 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7767828644 eV energy without entropy= -1366.7398834384 energy(sigma->0) = -1366.75833315 d Force = 0.2066629E-02[ 0.251E-03, 0.388E-02] d Energy = 0.2144747E-02-0.781E-04 d Force = 0.1520820E+03[ 0.152E+03, 0.152E+03] d Ewald = 0.1520820E+03 0.200E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4841854E-02 (-0.1528917E+00) number of electron 1120.0000011 magnetization augmentation part 69.9364389 magnetization free energy = -0.134479908024E+04 energy without entropy= -0.134476196119E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3898190E-02 (-0.4001451E-02) number of electron 1120.0000011 magnetization augmentation part 69.9637558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7264 0.7264 free energy = -0.134480297843E+04 energy without entropy= -0.134477112317E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5818697E-02 (-0.2778509E-03) number of electron 1120.0000011 magnetization augmentation part 69.8349317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5575 0.9850 0.1299 free energy = -0.134480879712E+04 energy without entropy= -0.134475888657E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.6530745E-02 (-0.1266968E-03) number of electron 1120.0000011 magnetization augmentation part 69.9490635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9055 1.6020 0.9931 0.1214 free energy = -0.134480226638E+04 energy without entropy= -0.134476763590E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.1911604E-03 (-0.2325186E-03) number of electron 1120.0000011 magnetization augmentation part 69.9370844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8567 1.9539 1.0074 0.1211 0.3446 free energy = -0.134480245754E+04 energy without entropy= -0.134476543286E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.1319874E-03 (-0.2185965E-03) number of electron 1120.0000011 magnetization augmentation part 69.9386824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8755 2.1416 0.9094 0.9094 0.1211 0.2960 free energy = -0.134480232555E+04 energy without entropy= -0.134476557899E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5293652E-05 (-0.1416213E-04) number of electron 1120.0000011 magnetization augmentation part 69.9386824 magnetization free energy = -0.134480232026E+04 energy without entropy= -0.134476578512E+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 -40.1680 2 -40.0727 3 -39.8843 4 -39.8843 5 -44.3109 6 -44.3109 7 -42.9220 8 -42.9220 9 -42.8381 10 -42.9476 11 -41.4521 12 -41.4521 13 -39.9256 14 -39.9256 15 -42.8194 16 -42.8194 17 -94.9195 18 -94.9195 19 -94.9129 20 -94.9129 21 -99.5581 22 -99.5581 23 -99.1524 24 -99.1524 25 -96.5453 26 -96.5453 27 -98.3889 28 -98.3889 29 -96.2617 30 -96.2617 31 -98.1978 32 -98.1978 33 -74.7431 34 -74.7431 35 -74.7341 36 -74.7341 37 -74.6803 38 -74.6803 39 -74.8160 40 -74.8160 41 -74.8246 42 -74.8246 43 -74.6461 44 -74.6461 45 -74.0821 46 -74.0821 47 -74.0829 48 -74.0829 49 -76.3051 50 -75.9411 51 -75.9411 52 -75.9922 53 -75.9922 54 -78.7137 55 -78.7137 56 -79.0202 57 -79.0202 58 -78.9881 59 -78.9881 60 -79.1878 61 -79.1878 62 -78.7819 63 -78.7819 64 -78.7852 65 -78.7852 66 -79.3815 67 -79.3815 68 -78.6065 69 -78.6065 70 -79.3905 71 -80.2680 72 -80.2680 73 -79.2713 74 -79.2713 75 -79.4855 76 -79.4855 77 -80.0222 78 -80.0222 79 -79.3233 80 -75.7751 81 -75.7751 82 -77.8210 83 -77.8210 84 -75.9900 85 -75.9900 86 -77.9551 87 -77.9551 88 -76.0002 89 -76.0002 90 -77.9650 91 -77.9650 92 -76.1919 93 -76.1919 94 -78.1283 95 -78.1283 96 -75.8959 97 -75.8959 98 -78.0071 99 -78.0071 100 -75.9238 101 -75.9238 102 -77.9081 103 -77.9081 104 -76.3273 105 -76.3273 106 -77.7565 107 -77.7565 108 -75.7310 109 -75.7310 110 -77.4138 111 -77.4138 112 -76.6507 113 -78.5607 114 -78.9040 115 -78.2090 116 -76.2626 117 -76.5022 118 -77.4731 119 -77.4731 120 -80.2133 121 -80.2133 122 -77.6570 123 -77.6570 124 -76.3109 125 -76.3109 126 -78.2320 127 -78.2320 128 -76.6899 129 -76.6899 130 -78.9327 131 -78.9327 132 -77.1848 133 -77.1848 134 -80.6214 135 -80.6214 136 -77.8066 137 -77.8066 138 -79.5615 139 -77.8104 140 -77.2477 141 -40.1257 142 -40.2824 143 -39.5271 144 -39.5271 145 -39.2653 146 -39.2653 147 -39.5602 148 -39.5602 149 -39.2092 150 -39.2092 151 -43.3267 152 -43.1421 153 -43.2332 154 -43.2332 155 -43.4610 156 -43.4610 157 -43.0401 158 -43.0401 159 -42.8726 160 -42.8726 161 -43.2448 162 -43.2448 163 -43.2164 164 -43.2164 165 -43.5924 166 -43.5924 167 -42.8520 168 -42.8520 169 -43.1413 170 -43.1837 171 -40.4938 172 -41.6075 173 -40.4814 174 -42.6101 175 -42.4414 176 -40.7475 177 -39.8843 178 -40.3038 179 -42.8376 180 -42.5510 181 -40.2135 182 -40.4012 183 -40.8519 184 -40.8519 185 -43.1603 186 -43.1603 187 -40.5993 188 -40.5993 189 -40.7571 190 -40.7571 191 -43.3566 192 -43.3566 193 -41.3448 194 -41.3448 195 -40.0020 196 -40.0020 197 -41.2157 198 -41.2157 199 -39.9053 200 -39.9053 201 -41.8652 202 -41.8652 203 -40.4996 204 -40.4996 205 -42.5136 206 -42.5136 207 -40.3680 208 -40.3680 209 -42.2505 210 -42.2505 211 -40.7973 212 -40.7973 213 -43.7485 214 -43.7485 215 -41.2449 216 -41.2449 217 -40.0426 218 -40.0426 219 -44.2207 220 -44.2207 221 -41.4826 222 -41.4826 223 -42.8758 224 -40.9938 225 -40.9919 226 -43.4055 227 -41.4451 228 -40.9576 229 -41.0665 230 -40.0214 231 -39.8756 232 -39.8756 233 -40.0603 234 -38.0999 235 -37.5369 236 -37.1446 237 -40.5205 238 -37.9159 239 -37.0276 240 -37.0276 241 -40.6095 242 -40.6095 243 -37.6373 244 -37.6373 245 -98.6608 246 -98.1791 247 -98.1109 248 -98.1109 249 -96.0800 250 -98.1301 251 -96.4930 252 -95.4380 253 -97.4509 254 -96.2280 255 -95.5094 256 -95.5094 257 -98.1569 258 -98.1569 259 -95.9392 260 -95.9392 E-fermi : -0.6715 XC(G=0): -5.2802 alpha+bet : -4.4302 Fermi energy: -0.6715460134 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7681 2.00000 2 -33.3240 2.00000 3 -33.3238 2.00000 4 -33.2321 2.00000 5 -32.7774 2.00000 6 -32.7496 2.00000 7 -32.6117 2.00000 8 -32.6115 2.00000 9 -30.8197 2.00000 10 -30.6506 2.00000 11 -30.3650 2.00000 12 -30.3649 2.00000 13 -30.2604 2.00000 14 -29.8813 2.00000 15 -29.7640 2.00000 16 -29.7638 2.00000 17 -27.9834 2.00000 18 -27.9764 2.00000 19 -27.4990 2.00000 20 -27.4938 2.00000 21 -26.7804 2.00000 22 -26.7746 2.00000 23 -26.6101 2.00000 24 -26.6048 2.00000 25 -25.1832 2.00000 26 -25.1820 2.00000 27 -24.9354 2.00000 28 -24.9287 2.00000 29 -24.8131 2.00000 30 -24.8097 2.00000 31 -24.7539 2.00000 32 -24.7517 2.00000 33 -24.6073 2.00000 34 -24.6027 2.00000 35 -24.5834 2.00000 36 -24.5802 2.00000 37 -24.2380 2.00000 38 -24.1808 2.00000 39 -24.1686 2.00000 40 -24.1160 2.00000 41 -24.1021 2.00000 42 -24.0755 2.00000 43 -23.9793 2.00000 44 -23.8194 2.00000 45 -23.7966 2.00000 46 -23.7867 2.00000 47 -23.7669 2.00000 48 -23.7132 2.00000 49 -23.6603 2.00000 50 -23.5967 2.00000 51 -23.5886 2.00000 52 -23.5739 2.00000 53 -23.3996 2.00000 54 -23.3524 2.00000 55 -23.3026 2.00000 56 -23.3002 2.00000 57 -23.2988 2.00000 58 -23.2966 2.00000 59 -23.2830 2.00000 60 -23.2766 2.00000 61 -23.2080 2.00000 62 -23.1740 2.00000 63 -23.1727 2.00000 64 -23.0060 2.00000 65 -22.9706 2.00000 66 -22.9483 2.00000 67 -22.6428 2.00000 68 -22.6390 2.00000 69 -22.6274 2.00000 70 -22.6195 2.00000 71 -22.5367 2.00000 72 -22.5327 2.00000 73 -22.4936 2.00000 74 -22.4538 2.00000 75 -22.4292 2.00000 76 -22.4180 2.00000 77 -22.3818 2.00000 78 -22.3783 2.00000 79 -22.3298 2.00000 80 -22.2930 2.00000 81 -22.2446 2.00000 82 -22.2398 2.00000 83 -22.2369 2.00000 84 -22.0844 2.00000 85 -22.0805 2.00000 86 -21.9366 2.00000 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0.008893 -0.022943 1.29199 11.19074 4.87725 0.008197 0.013832 0.012185 1.29199 4.86486 4.87725 0.008197 -0.013832 0.012185 2.54302 8.02780 1.71553 0.017732 0.000000 -0.007118 3.87489 8.02780 0.84541 -0.024497 0.000000 -0.003382 0.26558 0.00000 15.97510 0.014647 0.000000 0.007348 5.48450 8.02780 9.82592 -0.006858 0.000000 0.004913 9.17883 0.00000 17.38585 0.017558 0.000000 0.003183 6.39448 8.02780 8.56887 -0.012929 0.000000 -0.000132 6.30818 0.00000 6.28775 -0.009966 0.000000 -0.001346 1.10871 0.00000 9.65922 0.004287 0.000000 0.019038 4.98923 8.02780 16.26336 -0.008250 0.000000 -0.005027 9.07029 8.02780 19.81374 0.009000 0.000000 -0.022911 5.77280 0.00000 7.75150 -0.016088 0.000000 -0.011674 1.60971 0.00000 8.16557 0.023214 0.000000 -0.000866 4.45173 8.02780 17.74148 -0.032969 0.000000 0.010709 0.33585 8.02780 18.50958 -0.015975 0.000000 0.019148 5.64013 2.49666 12.89518 0.003127 0.000021 0.008969 5.64013 13.55894 12.89518 0.003127 -0.000021 0.008969 1.47047 2.61474 2.62497 -0.001840 0.004831 -0.000537 1.47047 13.44086 2.62497 -0.001840 -0.004831 -0.000537 0.27867 10.39544 12.77222 -0.002755 -0.003728 0.012024 0.27867 5.66016 12.77222 -0.002755 0.003728 0.012024 6.42780 1.94264 14.15394 0.006936 0.009307 -0.007753 6.42780 14.11296 14.15394 0.006936 -0.009307 -0.007753 0.49317 2.14831 1.49401 -0.010831 -0.012739 -0.012436 0.49317 13.90729 1.49401 -0.010831 0.012739 -0.012436 8.93379 9.94433 11.57302 0.008229 0.004421 0.014516 8.93379 6.11127 11.57302 0.008229 -0.004421 0.014516 1.29259 5.93020 16.29502 0.004167 -0.007542 0.000351 1.29259 10.12540 16.29502 0.004167 0.007542 0.000351 4.72929 13.89159 9.47247 -0.001451 0.002993 0.008345 4.72929 2.16401 9.47247 -0.001451 -0.002993 0.008345 9.56761 6.39957 16.97069 -0.004145 -0.032284 0.017061 9.56761 9.65603 16.97069 -0.004145 0.032284 0.017061 6.09986 14.29000 8.87205 0.018439 0.018008 -0.004457 6.09986 1.76560 8.87205 0.018439 -0.018008 -0.004457 6.58944 2.11445 16.81776 0.034305 0.009512 0.008592 6.58944 13.94115 16.81776 0.034305 -0.009512 0.008592 9.25892 10.20142 9.11764 0.016420 -0.007113 0.007622 9.25892 5.85418 9.11764 0.016420 0.007113 0.007622 5.08186 1.63545 16.72908 0.007832 -0.006791 -0.011453 5.08186 14.42015 16.72908 0.007832 0.006791 -0.011453 1.13480 9.77566 8.83506 0.017228 -0.012641 -0.003970 1.13480 6.27994 8.83506 0.017228 0.012641 -0.003970 9.28874 2.04577 13.88195 0.001848 0.003005 -0.004950 9.28874 14.00983 13.88195 0.001848 -0.003005 -0.004950 7.28690 2.12537 1.71012 0.003850 0.016330 0.019277 7.28690 13.93023 1.71012 0.003850 -0.016330 0.019277 6.21129 10.05578 11.94701 0.003237 0.004163 -0.004795 6.21129 5.99982 11.94701 0.003237 -0.004163 -0.004795 0.08470 3.20761 14.85927 -0.001944 -0.011746 -0.011076 0.08470 12.84799 14.85927 -0.001944 0.011746 -0.011076 6.88569 3.63660 1.33049 -0.010666 0.050851 -0.034353 6.88569 12.41900 1.33049 -0.010666 -0.050851 -0.034353 5.96881 11.28320 11.02303 0.006991 -0.004637 -0.001427 5.96881 4.77240 11.02303 0.006991 0.004637 -0.001427 5.89539 0.00000 3.79831 -0.007117 0.000000 0.008983 1.24473 0.00000 11.89413 -0.002580 0.000000 0.022109 4.69526 8.02780 13.72975 0.002143 0.000000 0.006265 4.57138 0.00000 4.66084 -0.010327 0.000000 -0.005923 2.68456 0.00000 11.13162 0.003076 0.000000 0.007580 3.34759 8.02780 14.57585 0.018620 0.000000 -0.002713 8.01552 8.02780 1.68179 0.001598 0.000000 -0.014050 4.55186 8.02780 4.09747 -0.003661 0.000000 -0.010836 5.62289 13.04136 4.30230 -0.018436 0.017865 0.010756 5.62289 3.01424 4.30230 -0.018436 -0.017865 0.010756 0.10264 0.00000 4.14192 -0.007444 0.000000 0.011941 7.10170 0.00000 11.86665 0.000280 0.000000 0.000149 8.44478 8.02780 14.19581 0.004561 0.000000 -0.000653 3.42148 0.00000 14.11108 -0.011725 0.000000 0.001836 3.52061 0.00000 1.35308 0.004874 0.000000 0.001226 2.41597 8.02780 11.69817 -0.002196 0.000000 0.014584 4.43150 4.99384 14.19042 0.006284 -0.004784 -0.003402 4.43150 11.06176 14.19042 0.006284 0.004784 -0.003402 2.78306 5.12661 2.01432 -0.012067 -0.003602 -0.002826 2.78306 10.92899 2.01432 -0.012067 0.003602 -0.002826 1.63652 12.85768 12.01135 -0.005529 0.016310 0.015479 1.63652 3.19792 12.01135 -0.005529 -0.016310 0.015479 1.27909 8.02780 3.39458 0.004889 0.000000 -0.001601 7.55249 8.02780 4.94752 -0.010106 0.000000 0.001529 2.81965 14.15823 3.79865 -0.006822 -0.001903 -0.004403 2.81965 1.89737 3.79865 -0.006822 0.001903 -0.004403 0.21304 0.00000 13.54862 0.020903 0.000000 -0.024922 6.60163 0.00000 1.90497 -0.013300 0.000000 -0.002212 5.66663 8.02780 11.88164 -0.004571 0.000000 0.001038 6.45039 0.00000 14.91395 -0.005418 0.000000 -0.000804 0.53426 0.00000 1.04751 -0.007247 0.000000 -0.019605 9.02418 8.02780 10.44069 -0.000039 0.000000 -0.012513 1.55943 6.22172 14.06094 -0.006186 -0.000548 -0.005714 1.55943 9.83388 14.06094 -0.006186 0.000548 -0.005714 5.66870 5.90884 1.36398 0.012755 -0.006504 0.004203 5.66870 10.14676 1.36398 0.012755 0.006504 0.004203 4.41166 14.25152 11.43276 -0.001298 0.001389 -0.008358 4.41166 1.80408 11.43276 -0.001298 -0.001389 -0.008358 ----------------------------------------------------------------------------------- total drift: -0.307185 0.000000 0.120487 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7819305907 eV energy without entropy= -1366.7453954560 energy(sigma->0) = -1366.76366302 d Force = 0.5106130E-02[ 0.269E-02, 0.752E-02] d Energy = 0.5147726E-02-0.416E-04 d Force = 0.1092358E+03[ 0.109E+03, 0.109E+03] d Ewald = 0.1092358E+03 0.930E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005148 1 .order -0.005106 -0.007523 -0.002689 (g-gl).g = 0.157E-01 g.g = 0.232E-01 gl.gl = 0.217E-01 g(Force) = 0.232E-01 g(Stress)= 0.000E+00 ortho = 0.766E-03 gamma = 0.72047 trial = 0.31728 opt step = 0.49381 (harmonic = 0.49381) maximal distance =0.00926552 next E = -1366.782637 (d E = -0.00585) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1437542E-02 (-0.4737937E-01) number of electron 1120.0000014 magnetization augmentation part 69.9383600 magnetization free energy = -0.134480376309E+04 energy without entropy= -0.134476684077E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1262810E-02 (-0.1251296E-02) number of electron 1120.0000014 magnetization augmentation part 69.9563084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6700 0.6700 free energy = -0.134480502590E+04 energy without entropy= -0.134477150119E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1896881E-02 (-0.9428445E-04) number of electron 1120.0000014 magnetization augmentation part 69.8809204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5591 0.9880 0.1303 free energy = -0.134480692279E+04 energy without entropy= -0.134476128253E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.2175446E-02 (-0.3826232E-04) number of electron 1120.0000014 magnetization augmentation part 69.9451408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8549 1.4627 0.9782 0.1238 free energy = -0.134480474734E+04 energy without entropy= -0.134476912585E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.1019399E-03 (-0.1176462E-03) number of electron 1120.0000014 magnetization augmentation part 69.9395741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8551 1.9779 1.0044 0.1236 0.3145 free energy = -0.134480484928E+04 energy without entropy= -0.134476810615E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7001472E-04 (-0.8785455E-04) number of electron 1120.0000014 magnetization augmentation part 69.9395741 magnetization free energy = -0.134480477926E+04 energy without entropy= -0.134476810829E+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 -40.1659 2 -40.0728 3 -39.8836 4 -39.8836 5 -44.3125 6 -44.3125 7 -42.9229 8 -42.9229 9 -42.8346 10 -42.9476 11 -41.4539 12 -41.4539 13 -39.9282 14 -39.9282 15 -42.8227 16 -42.8227 17 -94.9186 18 -94.9186 19 -94.9117 20 -94.9117 21 -99.5588 22 -99.5588 23 -99.1506 24 -99.1506 25 -96.5463 26 -96.5463 27 -98.3901 28 -98.3901 29 -96.2606 30 -96.2606 31 -98.1990 32 -98.1990 33 -74.7444 34 -74.7444 35 -74.7361 36 -74.7361 37 -74.6861 38 -74.6861 39 -74.8095 40 -74.8095 41 -74.8239 42 -74.8239 43 -74.6411 44 -74.6411 45 -74.0811 46 -74.0811 47 -74.0825 48 -74.0825 49 -76.3047 50 -75.9392 51 -75.9392 52 -75.9946 53 -75.9946 54 -78.7166 55 -78.7166 56 -79.0195 57 -79.0195 58 -78.9894 59 -78.9894 60 -79.1858 61 -79.1858 62 -78.7779 63 -78.7779 64 -78.7855 65 -78.7855 66 -79.3860 67 -79.3860 68 -78.6016 69 -78.6016 70 -79.3894 71 -80.2690 72 -80.2690 73 -79.2740 74 -79.2740 75 -79.4886 76 -79.4886 77 -80.0227 78 -80.0227 79 -79.3202 80 -75.7762 81 -75.7762 82 -77.8166 83 -77.8166 84 -75.9891 85 -75.9891 86 -77.9610 87 -77.9610 88 -75.9981 89 -75.9981 90 -77.9670 91 -77.9670 92 -76.1960 93 -76.1960 94 -78.1240 95 -78.1240 96 -75.8952 97 -75.8952 98 -78.0094 99 -78.0094 100 -75.9224 101 -75.9224 102 -77.9123 103 -77.9123 104 -76.3289 105 -76.3289 106 -77.7574 107 -77.7574 108 -75.7280 109 -75.7280 110 -77.4168 111 -77.4168 112 -76.6496 113 -78.5619 114 -78.9050 115 -78.2071 116 -76.2606 117 -76.5030 118 -77.4745 119 -77.4745 120 -80.2118 121 -80.2118 122 -77.6581 123 -77.6581 124 -76.3110 125 -76.3110 126 -78.2305 127 -78.2305 128 -76.6902 129 -76.6902 130 -78.9344 131 -78.9344 132 -77.1846 133 -77.1846 134 -80.6189 135 -80.6189 136 -77.8102 137 -77.8102 138 -79.5667 139 -77.8134 140 -77.2454 141 -40.1207 142 -40.2881 143 -39.5297 144 -39.5297 145 -39.2579 146 -39.2579 147 -39.5723 148 -39.5723 149 -39.2146 150 -39.2146 151 -43.3276 152 -43.1346 153 -43.2389 154 -43.2389 155 -43.4636 156 -43.4636 157 -43.0481 158 -43.0481 159 -42.8782 160 -42.8782 161 -43.2444 162 -43.2444 163 -43.2282 164 -43.2282 165 -43.5960 166 -43.5960 167 -42.8552 168 -42.8552 169 -43.1413 170 -43.1734 171 -40.4893 172 -41.6064 173 -40.4808 174 -42.6054 175 -42.4453 176 -40.7393 177 -39.8848 178 -40.3054 179 -42.8359 180 -42.5511 181 -40.2171 182 -40.4078 183 -40.8561 184 -40.8561 185 -43.1604 186 -43.1604 187 -40.5990 188 -40.5990 189 -40.7632 190 -40.7632 191 -43.3494 192 -43.3494 193 -41.3480 194 -41.3480 195 -40.0001 196 -40.0001 197 -41.2048 198 -41.2048 199 -39.9080 200 -39.9080 201 -41.8663 202 -41.8663 203 -40.5073 204 -40.5073 205 -42.5157 206 -42.5157 207 -40.3684 208 -40.3684 209 -42.2535 210 -42.2535 211 -40.7973 212 -40.7973 213 -43.7324 214 -43.7324 215 -41.2483 216 -41.2483 217 -40.0388 218 -40.0388 219 -44.2149 220 -44.2149 221 -41.4876 222 -41.4876 223 -42.8910 224 -40.9959 225 -40.9820 226 -43.4204 227 -41.4538 228 -40.9421 229 -41.0679 230 -40.0195 231 -39.8767 232 -39.8767 233 -40.0613 234 -38.0990 235 -37.5394 236 -37.1432 237 -40.5216 238 -37.9179 239 -37.0281 240 -37.0281 241 -40.6087 242 -40.6087 243 -37.6374 244 -37.6374 245 -98.6589 246 -98.1797 247 -98.1111 248 -98.1111 249 -96.0797 250 -98.1331 251 -96.4962 252 -95.4366 253 -97.4538 254 -96.2297 255 -95.5104 256 -95.5104 257 -98.1568 258 -98.1568 259 -95.9399 260 -95.9399 E-fermi : -0.6713 XC(G=0): -5.2801 alpha+bet : -4.4302 Fermi energy: -0.6712871178 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7695 2.00000 2 -33.3231 2.00000 3 -33.3230 2.00000 4 -33.2331 2.00000 5 -32.7783 2.00000 6 -32.7477 2.00000 7 -32.6129 2.00000 8 -32.6127 2.00000 9 -30.8188 2.00000 10 -30.6526 2.00000 11 -30.3651 2.00000 12 -30.3651 2.00000 13 -30.2629 2.00000 14 -29.8799 2.00000 15 -29.7644 2.00000 16 -29.7642 2.00000 17 -27.9844 2.00000 18 -27.9774 2.00000 19 -27.4997 2.00000 20 -27.4946 2.00000 21 -26.7810 2.00000 22 -26.7752 2.00000 23 -26.6118 2.00000 24 -26.6065 2.00000 25 -25.1754 2.00000 26 -25.1741 2.00000 27 -24.9354 2.00000 28 -24.9286 2.00000 29 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-0.005876 5.66835 5.90740 1.36347 0.011697 -0.004999 0.001495 5.66835 10.14820 1.36347 0.011697 0.004999 0.001495 4.41200 14.25137 11.43307 -0.001233 0.000877 -0.012097 4.41200 1.80423 11.43307 -0.001233 -0.000877 -0.012097 ----------------------------------------------------------------------------------- total drift: -0.275870 0.000000 0.122182 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7827505527 eV energy without entropy= -1366.7460795807 energy(sigma->0) = -1366.76441507 d Force = 0.8016316E-03[ 0.107E-03, 0.150E-02] d Energy = 0.8199620E-03-0.183E-04 d Force = 0.6077035E+02[ 0.608E+02, 0.608E+02] d Ewald = 0.6077034E+02 0.243E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5140030E-02 (-0.1388576E+00) number of electron 1120.0000019 magnetization augmentation part 69.9495832 magnetization free energy = -0.134480998931E+04 energy without entropy= -0.134477461028E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3931330E-02 (-0.3475439E-02) number of electron 1120.0000019 magnetization augmentation part 69.9020787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4654 0.4654 free energy = -0.134481392064E+04 energy without entropy= -0.134477089069E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.3083526E-02 (-0.2588989E-03) number of electron 1120.0000019 magnetization augmentation part 70.0117045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5669 0.9809 0.1529 free energy = -0.134481700417E+04 energy without entropy= -0.134479621616E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.4302018E-02 (-0.1136045E-03) number of electron 1120.0000019 magnetization augmentation part 69.9447941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0073 1.8775 0.9920 0.1525 free energy = -0.134481270215E+04 energy without entropy= -0.134477642164E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3082634E-03 (-0.3316899E-03) number of electron 1120.0000019 magnetization augmentation part 69.9322442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8983 2.1309 0.9880 0.1538 0.3207 free energy = -0.134481301041E+04 energy without entropy= -0.134477449662E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2125153E-03 (-0.2412032E-03) number of electron 1120.0000019 magnetization augmentation part 69.9362885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8817 2.2203 0.8742 0.8742 0.1534 0.2861 free energy = -0.134481279790E+04 energy without entropy= -0.134477500129E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4705257E-04 (-0.1708897E-04) number of electron 1120.0000019 magnetization augmentation part 69.9362885 magnetization free energy = -0.134481275084E+04 energy without entropy= -0.134477609894E+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 -40.1559 2 -40.0744 3 -39.8829 4 -39.8829 5 -44.3147 6 -44.3147 7 -42.9313 8 -42.9313 9 -42.8390 10 -42.9503 11 -41.4554 12 -41.4554 13 -39.9278 14 -39.9278 15 -42.8215 16 -42.8215 17 -94.9148 18 -94.9148 19 -94.9077 20 -94.9077 21 -99.5561 22 -99.5561 23 -99.1492 24 -99.1492 25 -96.5457 26 -96.5457 27 -98.3936 28 -98.3936 29 -96.2601 30 -96.2601 31 -98.2002 32 -98.2002 33 -74.7439 34 -74.7439 35 -74.7318 36 -74.7318 37 -74.6747 38 -74.6747 39 -74.7999 40 -74.7999 41 -74.8210 42 -74.8210 43 -74.6346 44 -74.6346 45 -74.0849 46 -74.0849 47 -74.0849 48 -74.0849 49 -76.3046 50 -75.9388 51 -75.9388 52 -75.9966 53 -75.9966 54 -78.7083 55 -78.7083 56 -79.0227 57 -79.0227 58 -78.9847 59 -78.9847 60 -79.1870 61 -79.1870 62 -78.7784 63 -78.7784 64 -78.7885 65 -78.7885 66 -79.3842 67 -79.3842 68 -78.6053 69 -78.6053 70 -79.3904 71 -80.2700 72 -80.2700 73 -79.2808 74 -79.2808 75 -79.4906 76 -79.4906 77 -80.0248 78 -80.0248 79 -79.3190 80 -75.7725 81 -75.7725 82 -77.8265 83 -77.8265 84 -75.9913 85 -75.9913 86 -77.9630 87 -77.9630 88 -76.0009 89 -76.0009 90 -77.9728 91 -77.9728 92 -76.1867 93 -76.1867 94 -78.1321 95 -78.1321 96 -75.8929 97 -75.8929 98 -78.0120 99 -78.0120 100 -75.9197 101 -75.9197 102 -77.9108 103 -77.9108 104 -76.3269 105 -76.3269 106 -77.7562 107 -77.7562 108 -75.7322 109 -75.7322 110 -77.4091 111 -77.4091 112 -76.6492 113 -78.5616 114 -78.9107 115 -78.2054 116 -76.2550 117 -76.4989 118 -77.4780 119 -77.4780 120 -80.2088 121 -80.2088 122 -77.6572 123 -77.6572 124 -76.3068 125 -76.3068 126 -78.2277 127 -78.2277 128 -76.6931 129 -76.6931 130 -78.9364 131 -78.9364 132 -77.1878 133 -77.1878 134 -80.6143 135 -80.6143 136 -77.8108 137 -77.8108 138 -79.5716 139 -77.8189 140 -77.2426 141 -40.1264 142 -40.2934 143 -39.5151 144 -39.5151 145 -39.2657 146 -39.2657 147 -39.5682 148 -39.5682 149 -39.2227 150 -39.2227 151 -43.3225 152 -43.1398 153 -43.2465 154 -43.2465 155 -43.4699 156 -43.4699 157 -43.0526 158 -43.0526 159 -42.8909 160 -42.8909 161 -43.2493 162 -43.2493 163 -43.2236 164 -43.2236 165 -43.5969 166 -43.5969 167 -42.8550 168 -42.8550 169 -43.1381 170 -43.1738 171 -40.4967 172 -41.6042 173 -40.4853 174 -42.6122 175 -42.4483 176 -40.7242 177 -39.8768 178 -40.3050 179 -42.8407 180 -42.5474 181 -40.2001 182 -40.4116 183 -40.8636 184 -40.8636 185 -43.1594 186 -43.1594 187 -40.6000 188 -40.6000 189 -40.7706 190 -40.7706 191 -43.3466 192 -43.3466 193 -41.3497 194 -41.3497 195 -39.9957 196 -39.9957 197 -41.2006 198 -41.2006 199 -39.9060 200 -39.9060 201 -41.8559 202 -41.8559 203 -40.5001 204 -40.5001 205 -42.5169 206 -42.5169 207 -40.3690 208 -40.3690 209 -42.2516 210 -42.2516 211 -40.7978 212 -40.7978 213 -43.7318 214 -43.7318 215 -41.2497 216 -41.2497 217 -40.0429 218 -40.0429 219 -44.1926 220 -44.1926 221 -41.4874 222 -41.4874 223 -42.9053 224 -40.9925 225 -40.9748 226 -43.4295 227 -41.4566 228 -40.9464 229 -41.0700 230 -40.0225 231 -39.8759 232 -39.8759 233 -40.0623 234 -38.1005 235 -37.5363 236 -37.1425 237 -40.5214 238 -37.9155 239 -37.0285 240 -37.0285 241 -40.6097 242 -40.6097 243 -37.6380 244 -37.6380 245 -98.6599 246 -98.1821 247 -98.1122 248 -98.1122 249 -96.0831 250 -98.1313 251 -96.4952 252 -95.4371 253 -97.4536 254 -96.2291 255 -95.5071 256 -95.5071 257 -98.1583 258 -98.1583 259 -95.9398 260 -95.9398 E-fermi : -0.6707 XC(G=0): -5.2809 alpha+bet : -4.4302 Fermi energy: -0.6707499231 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7716 2.00000 2 -33.3240 2.00000 3 -33.3239 2.00000 4 -33.2330 2.00000 5 -32.7793 2.00000 6 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0.001959 -0.001082 0.000982 7.74651 6.20055 4.03215 0.001959 0.001082 0.000982 2.57013 13.67603 6.35730 0.018053 0.000906 -0.012867 2.57013 2.37957 6.35730 0.018053 -0.000906 -0.012867 1.22716 14.33489 6.85637 -0.019506 0.011645 -0.004465 1.22716 1.72071 6.85637 -0.019506 -0.011645 -0.004465 7.81312 10.31509 7.01544 0.027835 0.013870 0.009317 7.81312 5.74051 7.01544 0.027835 -0.013870 0.009317 6.37471 9.67807 6.80080 0.029970 -0.007329 -0.029728 6.37471 6.37753 6.80080 0.029970 0.007329 -0.029728 0.76135 10.04996 3.93782 -0.017524 -0.016743 -0.011733 0.76135 6.00564 3.93782 -0.017524 0.016743 -0.011733 1.29121 11.19165 4.87577 0.007458 -0.001104 0.008643 1.29121 4.86395 4.87577 0.007458 0.001104 0.008643 2.54292 8.02780 1.71222 0.017331 0.000000 -0.001591 3.87374 8.02780 0.83982 -0.055763 0.000000 -0.002561 0.26615 0.00000 15.97804 0.010249 0.000000 0.000174 5.48468 8.02780 9.82685 -0.003558 0.000000 -0.010111 9.18018 0.00000 17.38908 0.000799 0.000000 0.008459 6.39486 8.02780 8.56892 -0.005822 0.000000 0.001935 6.30770 0.00000 6.28705 -0.005911 0.000000 0.005980 1.10923 0.00000 9.65931 -0.023149 0.000000 -0.036823 4.98808 8.02780 16.26670 -0.006204 0.000000 0.000258 9.07055 8.02780 19.81540 0.001329 0.000000 -0.005510 5.77233 0.00000 7.75101 -0.015850 0.000000 -0.011119 1.61006 0.00000 8.16505 0.010149 0.000000 -0.002335 4.45104 8.02780 17.74540 -0.006655 0.000000 -0.006457 0.33453 8.02780 18.51250 0.038077 0.000000 -0.008605 5.64020 2.49619 12.89674 -0.017600 -0.009365 -0.009509 5.64020 13.55941 12.89674 -0.017600 0.009365 -0.009509 1.46725 2.61487 2.62248 -0.003106 0.000113 -0.005902 1.46725 13.44073 2.62248 -0.003106 -0.000113 -0.005902 0.27852 10.39488 12.77336 -0.000724 -0.006235 0.013835 0.27852 5.66072 12.77336 -0.000724 0.006235 0.013835 6.42829 1.94361 14.15499 0.006834 -0.019687 0.011111 6.42829 14.11199 14.15499 0.006834 0.019687 0.011111 0.49011 2.14496 1.49209 -0.008205 -0.004665 -0.006797 0.49011 13.91064 1.49209 -0.008205 0.004665 -0.006797 8.93398 9.94452 11.57338 0.006152 -0.007040 0.010226 8.93398 6.11108 11.57338 0.006152 0.007040 0.010226 1.29072 5.93264 16.29560 -0.001677 -0.007660 0.009528 1.29072 10.12296 16.29560 -0.001677 0.007660 0.009528 4.73003 13.89200 9.47240 0.022910 0.002287 -0.025959 4.73003 2.16360 9.47240 0.022910 -0.002287 -0.025959 9.56599 6.39852 16.97407 -0.022578 -0.016351 0.010594 9.56599 9.65708 16.97407 -0.022578 0.016351 0.010594 6.10183 14.28970 8.87103 -0.001610 0.008754 -0.008849 6.10183 1.76590 8.87103 -0.001610 -0.008754 -0.008849 6.59293 2.11562 16.82210 0.031906 0.008696 0.011057 6.59293 13.93998 16.82210 0.031906 -0.008696 0.011057 9.26211 10.20029 9.11913 0.013740 -0.009217 0.007392 9.26211 5.85531 9.11913 0.013740 0.009217 0.007392 5.08663 1.63338 16.72913 0.015548 0.003422 -0.003662 5.08663 14.42222 16.72913 0.015548 -0.003422 -0.003662 1.13726 9.77547 8.83327 0.018314 -0.012391 -0.006670 1.13726 6.28013 8.83327 0.018314 0.012391 -0.006670 9.28848 2.04616 13.88243 0.002516 0.013250 -0.004032 9.28848 14.00944 13.88243 0.002516 -0.013250 -0.004032 7.28193 2.12665 1.71111 0.008781 0.063807 0.023360 7.28193 13.92895 1.71111 0.008781 -0.063807 0.023360 6.21048 10.05616 11.94675 0.004755 -0.000272 -0.001712 6.21048 5.99944 11.94675 0.004755 0.000272 -0.001712 0.08464 3.20894 14.85886 -0.003347 -0.013037 -0.013419 0.08464 12.84666 14.85886 -0.003347 0.013037 -0.013419 6.87980 3.64071 1.33182 0.025990 0.011198 0.007070 6.87980 12.41489 1.33182 0.025990 -0.011198 0.007070 5.96873 11.28301 11.02271 0.004730 -0.000541 -0.004211 5.96873 4.77259 11.02271 0.004730 0.000541 -0.004211 5.89309 0.00000 3.79691 0.011755 0.000000 -0.060520 1.24428 0.00000 11.89414 0.002617 0.000000 0.005157 4.69578 8.02780 13.73120 -0.018299 0.000000 0.055264 4.57124 0.00000 4.66098 -0.059689 0.000000 -0.018096 2.68389 0.00000 11.13109 0.023128 0.000000 0.008657 3.34737 8.02780 14.57809 0.039509 0.000000 -0.001813 8.01456 8.02780 1.67954 0.000802 0.000000 -0.017310 4.55163 8.02780 4.09745 -0.005817 0.000000 -0.011154 5.62063 13.04289 4.30378 -0.016308 0.017112 0.006291 5.62063 3.01271 4.30378 -0.016308 -0.017112 0.006291 0.09927 0.00000 4.13983 -0.004198 0.000000 0.012090 7.10212 0.00000 11.86693 0.000596 0.000000 0.000479 8.44452 8.02780 14.19655 0.005577 0.000000 0.003000 3.41992 0.00000 14.11250 -0.005768 0.000000 -0.001319 3.51866 0.00000 1.35069 0.002793 0.000000 0.001229 2.41573 8.02780 11.69865 -0.005071 0.000000 0.015931 4.43276 4.99410 14.19115 -0.000228 -0.005761 -0.001771 4.43276 11.06150 14.19115 -0.000228 0.005761 -0.001771 2.78271 5.12351 2.01354 -0.010308 -0.001245 -0.005519 2.78271 10.93209 2.01354 -0.010308 0.001245 -0.005519 1.63753 12.85782 12.01205 -0.010844 0.013410 0.013448 1.63753 3.19778 12.01205 -0.010844 -0.013410 0.013448 1.27993 8.02780 3.39144 0.000938 0.000000 0.001203 7.55159 8.02780 4.94734 -0.008720 0.000000 0.004375 2.81701 14.15753 3.79563 -0.004286 -0.000941 -0.001422 2.81701 1.89807 3.79563 -0.004286 0.000941 -0.001422 0.21384 0.00000 13.54881 0.019542 0.000000 -0.026721 6.59863 0.00000 1.90315 -0.008889 0.000000 -0.004346 5.66541 8.02780 11.88222 -0.003318 0.000000 0.002222 6.44987 0.00000 14.91377 -0.005080 0.000000 0.001972 0.53151 0.00000 1.04509 -0.006568 0.000000 -0.019400 9.02363 8.02780 10.44063 -0.000358 0.000000 -0.013281 1.55956 6.22172 14.06259 -0.006002 -0.000530 -0.006605 1.55956 9.83388 14.06259 -0.006002 0.000530 -0.006605 5.66799 5.90502 1.36269 0.009000 -0.003075 -0.002728 5.66799 10.15058 1.36269 0.009000 0.003075 -0.002728 4.41251 14.25114 11.43334 -0.003045 0.002307 -0.014662 4.41251 1.80446 11.43334 -0.003045 -0.002307 -0.014662 ----------------------------------------------------------------------------------- total drift: -0.293739 0.000000 0.098387 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7873236268 eV energy without entropy= -1366.7506717286 energy(sigma->0) = -1366.76899768 d Force = 0.4589161E-02[ 0.298E-02, 0.620E-02] d Energy = 0.4573074E-02 0.161E-04 d Force = 0.9794610E+02[ 0.979E+02, 0.980E+02] d Ewald = 0.9794610E+02 0.371E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004573 1 .order -0.004589 -0.006203 -0.002976 (g-gl).g = 0.184E-01 g.g = 0.171E-01 gl.gl = 0.232E-01 g(Force) = 0.171E-01 g(Stress)= 0.000E+00 ortho = 0.606E-03 gamma = 0.79404 trial = 0.35259 opt step = 0.67772 (harmonic = 0.67772) maximal distance =0.01052262 next E = -1366.788712 (d E = -0.00596) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2066742E-02 (-0.1182017E+00) number of electron 1120.0000023 magnetization augmentation part 69.9514713 magnetization free energy = -0.134481486464E+04 energy without entropy= -0.134477934020E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3266581E-02 (-0.2973274E-02) number of electron 1120.0000023 magnetization augmentation part 69.9109120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4991 0.4991 free energy = -0.134481813122E+04 energy without entropy= -0.134477596680E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2927469E-02 (-0.2253560E-03) number of electron 1120.0000023 magnetization augmentation part 70.0115643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5656 0.9774 0.1537 free energy = -0.134482105869E+04 energy without entropy= -0.134479943583E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.3857720E-02 (-0.1003176E-03) number of electron 1120.0000023 magnetization augmentation part 69.9462629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9753 1.7850 0.9885 0.1523 free energy = -0.134481720097E+04 energy without entropy= -0.134478068338E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.2837195E-03 (-0.3390666E-03) number of electron 1120.0000023 magnetization augmentation part 69.9377116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8929 2.1121 0.9876 0.1535 0.3184 free energy = -0.134481748469E+04 energy without entropy= -0.134477944238E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.2129424E-03 (-0.2376827E-03) number of electron 1120.0000023 magnetization augmentation part 69.9407317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8822 2.2085 0.8763 0.8763 0.1531 0.2967 free energy = -0.134481727174E+04 energy without entropy= -0.134477978390E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2736626E-04 (-0.1413859E-04) number of electron 1120.0000023 magnetization augmentation part 69.9407317 magnetization free energy = -0.134481724438E+04 energy without entropy= -0.134478059868E+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 -40.1457 2 -40.0752 3 -39.8817 4 -39.8817 5 -44.3166 6 -44.3166 7 -42.9393 8 -42.9393 9 -42.8436 10 -42.9528 11 -41.4562 12 -41.4562 13 -39.9264 14 -39.9264 15 -42.8199 16 -42.8199 17 -94.9114 18 -94.9114 19 -94.9048 20 -94.9048 21 -99.5543 22 -99.5543 23 -99.1484 24 -99.1484 25 -96.5438 26 -96.5438 27 -98.3971 28 -98.3971 29 -96.2590 30 -96.2590 31 -98.2005 32 -98.2005 33 -74.7434 34 -74.7434 35 -74.7297 36 -74.7297 37 -74.6658 38 -74.6658 39 -74.7914 40 -74.7914 41 -74.8183 42 -74.8183 43 -74.6284 44 -74.6284 45 -74.0904 46 -74.0904 47 -74.0879 48 -74.0879 49 -76.3042 50 -75.9375 51 -75.9375 52 -75.9967 53 -75.9967 54 -78.7009 55 -78.7009 56 -79.0261 57 -79.0261 58 -78.9807 59 -78.9807 60 -79.1886 61 -79.1886 62 -78.7795 63 -78.7795 64 -78.7917 65 -78.7917 66 -79.3824 67 -79.3824 68 -78.6090 69 -78.6090 70 -79.3918 71 -80.2713 72 -80.2713 73 -79.2872 74 -79.2872 75 -79.4922 76 -79.4922 77 -80.0269 78 -80.0269 79 -79.3182 80 -75.7686 81 -75.7686 82 -77.8357 83 -77.8357 84 -75.9915 85 -75.9915 86 -77.9647 87 -77.9647 88 -76.0027 89 -76.0027 90 -77.9782 91 -77.9782 92 -76.1769 93 -76.1769 94 -78.1395 95 -78.1395 96 -75.8897 97 -75.8897 98 -78.0139 99 -78.0139 100 -75.9171 101 -75.9171 102 -77.9087 103 -77.9087 104 -76.3247 105 -76.3247 106 -77.7556 107 -77.7556 108 -75.7361 109 -75.7361 110 -77.4014 111 -77.4014 112 -76.6481 113 -78.5605 114 -78.9159 115 -78.2044 116 -76.2487 117 -76.4939 118 -77.4808 119 -77.4808 120 -80.2059 121 -80.2059 122 -77.6555 123 -77.6555 124 -76.3017 125 -76.3017 126 -78.2251 127 -78.2251 128 -76.6950 129 -76.6950 130 -78.9379 131 -78.9379 132 -77.1906 133 -77.1906 134 -80.6098 135 -80.6098 136 -77.8103 137 -77.8103 138 -79.5761 139 -77.8237 140 -77.2392 141 -40.1315 142 -40.2978 143 -39.5007 144 -39.5007 145 -39.2730 146 -39.2730 147 -39.5634 148 -39.5634 149 -39.2293 150 -39.2293 151 -43.3180 152 -43.1451 153 -43.2541 154 -43.2541 155 -43.4760 156 -43.4760 157 -43.0571 158 -43.0571 159 -42.9032 160 -42.9032 161 -43.2536 162 -43.2536 163 -43.2184 164 -43.2184 165 -43.5983 166 -43.5983 167 -42.8551 168 -42.8551 169 -43.1355 170 -43.1750 171 -40.5031 172 -41.6013 173 -40.4889 174 -42.6177 175 -42.4513 176 -40.7109 177 -39.8682 178 -40.3032 179 -42.8455 180 -42.5448 181 -40.1837 182 -40.4136 183 -40.8706 184 -40.8706 185 -43.1581 186 -43.1581 187 -40.6000 188 -40.6000 189 -40.7773 190 -40.7773 191 -43.3443 192 -43.3443 193 -41.3501 194 -41.3501 195 -39.9900 196 -39.9900 197 -41.1969 198 -41.1969 199 -39.9029 200 -39.9029 201 -41.8462 202 -41.8462 203 -40.4931 204 -40.4931 205 -42.5178 206 -42.5178 207 -40.3690 208 -40.3690 209 -42.2497 210 -42.2497 211 -40.7979 212 -40.7979 213 -43.7313 214 -43.7313 215 -41.2499 216 -41.2499 217 -40.0467 218 -40.0467 219 -44.1720 220 -44.1720 221 -41.4862 222 -41.4862 223 -42.9183 224 -40.9895 225 -40.9668 226 -43.4377 227 -41.4593 228 -40.9497 229 -41.0725 230 -40.0263 231 -39.8749 232 -39.8749 233 -40.0630 234 -38.1023 235 -37.5317 236 -37.1420 237 -40.5211 238 -37.9118 239 -37.0281 240 -37.0281 241 -40.6112 242 -40.6112 243 -37.6385 244 -37.6385 245 -98.6613 246 -98.1846 247 -98.1133 248 -98.1133 249 -96.0863 250 -98.1294 251 -96.4932 252 -95.4376 253 -97.4534 254 -96.2277 255 -95.5030 256 -95.5030 257 -98.1602 258 -98.1602 259 -95.9399 260 -95.9399 E-fermi : -0.6705 XC(G=0): -5.2821 alpha+bet : -4.4302 Fermi energy: -0.6705367499 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7739 2.00000 2 -33.3255 2.00000 3 -33.3254 2.00000 4 -33.2327 2.00000 5 -32.7800 2.00000 6 -32.7544 2.00000 7 -32.6112 2.00000 8 -32.6110 2.00000 9 -30.8220 2.00000 10 -30.6465 2.00000 11 -30.3662 2.00000 12 -30.3661 2.00000 13 -30.2551 2.00000 14 -29.8789 2.00000 15 -29.7643 2.00000 16 -29.7642 2.00000 17 -28.0020 2.00000 18 -27.9950 2.00000 19 -27.5120 2.00000 20 -27.5069 2.00000 21 -26.7875 2.00000 22 -26.7816 2.00000 23 -26.6119 2.00000 24 -26.6065 2.00000 25 -25.1569 2.00000 26 -25.1556 2.00000 27 -24.9223 2.00000 28 -24.9157 2.00000 29 -24.8176 2.00000 30 -24.8142 2.00000 31 -24.7491 2.00000 32 -24.7470 2.00000 33 -24.6004 2.00000 34 -24.5958 2.00000 35 -24.5851 2.00000 36 -24.5820 2.00000 37 -24.2668 2.00000 38 -24.1884 2.00000 39 -24.1762 2.00000 40 -24.1215 2.00000 41 -24.1138 2.00000 42 -24.0934 2.00000 43 -23.9712 2.00000 44 -23.8336 2.00000 45 -23.8084 2.00000 46 -23.7934 2.00000 47 -23.7762 2.00000 48 -23.7264 2.00000 49 -23.6717 2.00000 50 -23.6019 2.00000 51 -23.5974 2.00000 52 -23.5802 2.00000 53 -23.4029 2.00000 54 -23.3545 2.00000 55 -23.3070 2.00000 56 -23.3053 2.00000 57 -23.3048 2.00000 58 -23.3009 2.00000 59 -23.2900 2.00000 60 -23.2839 2.00000 61 -23.2123 2.00000 62 -23.1839 2.00000 63 -23.1807 2.00000 64 -22.9928 2.00000 65 -22.9565 2.00000 66 -22.9359 2.00000 67 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16.29596 -0.004588 -0.007185 0.012102 1.28967 10.12163 16.29596 -0.004588 0.007185 0.012102 4.73055 13.89224 9.47226 0.029082 0.001782 -0.033006 4.73055 2.16336 9.47226 0.029082 -0.001782 -0.033006 9.56502 6.39775 16.97608 -0.035573 -0.006096 0.005611 9.56502 9.65785 16.97608 -0.035573 0.006096 0.005611 6.10313 14.28967 8.87044 -0.030640 -0.005500 -0.016221 6.10313 1.76593 8.87044 -0.030640 0.005500 -0.016221 6.59527 2.11633 16.82452 0.006121 0.009326 0.025896 6.59527 13.93927 16.82452 0.006121 -0.009326 0.025896 9.26401 10.19960 9.12002 0.011777 -0.010280 0.006593 9.26401 5.85600 9.12002 0.011777 0.010280 0.006593 5.08939 1.63219 16.72910 0.019183 0.009685 0.001186 5.08939 14.42341 16.72910 0.019183 -0.009685 0.001186 1.13879 9.77528 8.83225 0.014350 -0.009389 -0.010938 1.13879 6.28032 8.83225 0.014350 0.009389 -0.010938 9.28835 2.04640 13.88267 0.002382 0.023532 -0.003413 9.28835 14.00920 13.88267 0.002382 -0.023532 -0.003413 7.27919 2.12778 1.71186 0.005723 0.060930 0.016779 7.27919 13.92782 1.71186 0.005723 -0.060930 0.016779 6.21005 10.05640 11.94658 0.005226 -0.004511 0.000184 6.21005 5.99920 11.94658 0.005226 0.004511 0.000184 0.08457 3.20960 14.85850 -0.000864 -0.011091 -0.006843 0.08457 12.84600 14.85850 -0.000864 0.011091 -0.006843 6.87644 3.64332 1.33240 0.055734 -0.022715 0.039720 6.87644 12.41228 1.33240 0.055734 0.022715 0.039720 5.96872 11.28289 11.02249 0.003821 0.001205 -0.003989 5.96872 4.77271 11.02249 0.003821 -0.001205 -0.003989 5.89179 0.00000 3.79598 0.021004 0.000000 -0.095115 1.24401 0.00000 11.89428 0.007014 0.000000 -0.011520 4.69603 8.02780 13.73223 -0.027766 0.000000 0.071777 4.57087 0.00000 4.66099 -0.070753 0.000000 -0.023464 2.68367 0.00000 11.13086 0.021011 0.000000 0.005648 3.34767 8.02780 14.57937 0.012718 0.000000 -0.006105 8.01404 8.02780 1.67817 0.001394 0.000000 -0.014161 4.55146 8.02780 4.09738 -0.006732 0.000000 -0.011778 5.61924 13.04387 4.30468 -0.014593 0.015334 0.006516 5.61924 3.01173 4.30468 -0.014593 -0.015334 0.006516 0.09732 0.00000 4.13873 -0.008609 0.000000 0.008072 7.10236 0.00000 11.86709 0.000204 0.000000 0.001045 8.44441 8.02780 14.19696 0.005457 0.000000 0.007221 3.41898 0.00000 14.11331 -0.000818 0.000000 -0.002909 3.51760 0.00000 1.34936 0.001494 0.000000 0.004644 2.41558 8.02780 11.69901 -0.005954 0.000000 0.017565 4.43349 4.99421 14.19155 -0.002325 -0.005724 0.000414 4.43349 11.06139 14.19155 -0.002325 0.005724 0.000414 2.78245 5.12174 2.01307 -0.005452 0.002496 -0.005045 2.78245 10.93386 2.01307 -0.005452 -0.002496 -0.005045 1.63807 12.85800 12.01254 -0.012008 0.010727 0.012777 1.63807 3.19760 12.01254 -0.012008 -0.010727 0.012777 1.28042 8.02780 3.38966 -0.001014 0.000000 0.003448 7.55103 8.02780 4.94726 -0.008423 0.000000 0.005957 2.81549 14.15712 3.79390 -0.003408 -0.000812 0.000240 2.81549 1.89848 3.79390 -0.003408 0.000812 0.000240 0.21442 0.00000 13.54876 0.018245 0.000000 -0.027903 6.59687 0.00000 1.90210 -0.007846 0.000000 -0.004778 5.66469 8.02780 11.88256 -0.003026 0.000000 0.003250 6.44955 0.00000 14.91367 -0.004980 0.000000 0.003474 0.52990 0.00000 1.04359 -0.006439 0.000000 -0.019908 9.02332 8.02780 10.44052 -0.000527 0.000000 -0.014119 1.55960 6.22171 14.06349 -0.005434 -0.001076 -0.006777 1.55960 9.83389 14.06349 -0.005434 0.001076 -0.006777 5.66765 5.90284 1.36198 0.005862 -0.001606 -0.006879 5.66765 10.15276 1.36198 0.005862 0.001606 -0.006879 4.41298 14.25094 11.43360 -0.004582 0.003631 -0.017014 4.41298 1.80466 11.43360 -0.004582 -0.003631 -0.017014 ----------------------------------------------------------------------------------- total drift: -0.239148 0.000000 0.141230 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7886652390 eV energy without entropy= -1366.7520195448 energy(sigma->0) = -1366.77034239 d Force = 0.1324979E-02[-0.941E-04, 0.274E-02] d Energy = 0.1341612E-02-0.166E-04 d Force = 0.9031384E+02[ 0.903E+02, 0.903E+02] d Ewald = 0.9031384E+02 0.404E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4146643E-02 (-0.1199057E+00) number of electron 1120.0000028 magnetization augmentation part 69.9401258 magnetization free energy = -0.134482141839E+04 energy without entropy= -0.134478386762E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3812778E-02 (-0.3245073E-02) number of electron 1120.0000028 magnetization augmentation part 69.9846302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5493 0.5493 free energy = -0.134482523116E+04 energy without entropy= -0.134479656589E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5479789E-02 (-0.3460696E-03) number of electron 1120.0000028 magnetization augmentation part 69.8379884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5493 0.9700 0.1287 free energy = -0.134483071095E+04 energy without entropy= -0.134478061425E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.6824960E-02 (-0.2374599E-03) number of electron 1120.0000028 magnetization augmentation part 69.9546866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6329 1.0704 0.7045 0.1238 free energy = -0.134482388599E+04 energy without entropy= -0.134478919810E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.1142082E-03 (-0.3738149E-03) number of electron 1120.0000028 magnetization augmentation part 69.9468612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8387 1.8994 0.9998 0.1237 0.3320 free energy = -0.134482400020E+04 energy without entropy= -0.134478757857E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1091429E-03 (-0.1840777E-03) number of electron 1120.0000028 magnetization augmentation part 69.9429763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8765 2.0815 0.9689 0.8957 0.1237 0.3128 free energy = -0.134482389106E+04 energy without entropy= -0.134478683786E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6992181E-05 (-0.1209348E-04) number of electron 1120.0000028 magnetization augmentation part 69.9429763 magnetization free energy = -0.134482388407E+04 energy without entropy= -0.134478722677E+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 -40.1502 2 -40.0785 3 -39.8838 4 -39.8838 5 -44.3147 6 -44.3147 7 -42.9374 8 -42.9374 9 -42.8505 10 -42.9504 11 -41.4596 12 -41.4596 13 -39.9259 14 -39.9259 15 -42.8202 16 -42.8202 17 -94.9129 18 -94.9129 19 -94.9037 20 -94.9037 21 -99.5547 22 -99.5547 23 -99.1481 24 -99.1481 25 -96.5449 26 -96.5449 27 -98.3992 28 -98.3992 29 -96.2599 30 -96.2599 31 -98.2007 32 -98.2007 33 -74.7421 34 -74.7421 35 -74.7301 36 -74.7301 37 -74.6621 38 -74.6621 39 -74.8023 40 -74.8023 41 -74.8198 42 -74.8198 43 -74.6334 44 -74.6334 45 -74.0853 46 -74.0853 47 -74.0822 48 -74.0822 49 -76.3072 50 -75.9408 51 -75.9408 52 -75.9941 53 -75.9941 54 -78.6994 55 -78.6994 56 -79.0278 57 -79.0278 58 -78.9799 59 -78.9799 60 -79.1921 61 -79.1921 62 -78.7805 63 -78.7805 64 -78.7859 65 -78.7859 66 -79.3803 67 -79.3803 68 -78.6130 69 -78.6130 70 -79.3903 71 -80.2672 72 -80.2672 73 -79.2870 74 -79.2870 75 -79.4938 76 -79.4938 77 -80.0234 78 -80.0234 79 -79.3178 80 -75.7632 81 -75.7632 82 -77.8319 83 -77.8319 84 -75.9928 85 -75.9928 86 -77.9652 87 -77.9652 88 -76.0027 89 -76.0027 90 -77.9721 91 -77.9721 92 -76.1800 93 -76.1800 94 -78.1463 95 -78.1463 96 -75.8924 97 -75.8924 98 -78.0087 99 -78.0087 100 -75.9190 101 -75.9190 102 -77.9070 103 -77.9070 104 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-40.1905 182 -40.4040 183 -40.8671 184 -40.8671 185 -43.1570 186 -43.1570 187 -40.6014 188 -40.6014 189 -40.7741 190 -40.7741 191 -43.3368 192 -43.3368 193 -41.3485 194 -41.3485 195 -39.9952 196 -39.9952 197 -41.2074 198 -41.2074 199 -39.8972 200 -39.8972 201 -41.8458 202 -41.8458 203 -40.4939 204 -40.4939 205 -42.5154 206 -42.5154 207 -40.3756 208 -40.3756 209 -42.2412 210 -42.2412 211 -40.8067 212 -40.8067 213 -43.7426 214 -43.7426 215 -41.2512 216 -41.2512 217 -40.0558 218 -40.0558 219 -44.1763 220 -44.1763 221 -41.4864 222 -41.4864 223 -42.8991 224 -40.9880 225 -40.9841 226 -43.4266 227 -41.4484 228 -40.9623 229 -41.0736 230 -40.0290 231 -39.8730 232 -39.8730 233 -40.0630 234 -38.1062 235 -37.5325 236 -37.1430 237 -40.5199 238 -37.9127 239 -37.0305 240 -37.0305 241 -40.6114 242 -40.6114 243 -37.6403 244 -37.6403 245 -98.6613 246 -98.1870 247 -98.1125 248 -98.1125 249 -96.0891 250 -98.1278 251 -96.4924 252 -95.4425 253 -97.4533 254 -96.2277 255 -95.5035 256 -95.5035 257 -98.1622 258 -98.1622 259 -95.9404 260 -95.9404 E-fermi : -0.6681 XC(G=0): -5.2838 alpha+bet : -4.4302 Fermi energy: -0.6681078799 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7749 2.00000 2 -33.3257 2.00000 3 -33.3255 2.00000 4 -33.2314 2.00000 5 -32.7800 2.00000 6 -32.7571 2.00000 7 -32.6093 2.00000 8 -32.6091 2.00000 9 -30.8259 2.00000 10 -30.6473 2.00000 11 -30.3680 2.00000 12 -30.3680 2.00000 13 -30.2559 2.00000 14 -29.8800 2.00000 15 -29.7666 2.00000 16 -29.7665 2.00000 17 -28.0051 2.00000 18 -27.9981 2.00000 19 -27.5112 2.00000 20 -27.5060 2.00000 21 -26.7905 2.00000 22 -26.7846 2.00000 23 -26.6116 2.00000 24 -26.6063 2.00000 25 -25.1598 2.00000 26 -25.1585 2.00000 27 -24.9223 2.00000 28 -24.9156 2.00000 29 -24.8114 2.00000 30 -24.8079 2.00000 31 -24.7438 2.00000 32 -24.7416 2.00000 33 -24.5996 2.00000 34 -24.5950 2.00000 35 -24.5774 2.00000 36 -24.5743 2.00000 37 -24.2558 2.00000 38 -24.1883 2.00000 39 -24.1761 2.00000 40 -24.1209 2.00000 41 -24.1143 2.00000 42 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0.011403 -0.010095 0.004604 9.26599 5.85679 9.12096 0.011403 0.010095 0.004604 5.09230 1.63116 16.72908 0.020008 0.011510 0.000658 5.09230 14.42444 16.72908 0.020008 -0.011510 0.000658 1.14044 9.77497 8.83112 0.007626 -0.001705 -0.017518 1.14044 6.28063 8.83112 0.007626 0.001705 -0.017518 9.28825 2.04692 13.88286 0.003414 0.012544 -0.004059 9.28825 14.00868 13.88286 0.003414 -0.012544 -0.004059 7.27662 2.12964 1.71279 -0.006396 0.027342 -0.001559 7.27662 13.92596 1.71279 -0.006396 -0.027342 -0.001559 6.20970 10.05657 11.94641 0.006885 -0.005131 0.001923 6.20970 5.99903 11.94641 0.006885 0.005131 0.001923 0.08449 3.21010 14.85807 0.003398 -0.008477 0.003550 0.08449 12.84550 14.85807 0.003398 0.008477 0.003550 6.87389 3.64555 1.33346 0.034326 -0.012867 0.016634 6.87389 12.41005 1.33346 0.034326 0.012867 0.016634 5.96876 11.28279 11.02224 0.005000 0.002462 -0.002437 5.96876 4.77281 11.02224 0.005000 -0.002462 -0.002437 5.89081 0.00000 3.79388 0.005424 0.000000 -0.047746 1.24384 0.00000 11.89428 0.005747 0.000000 -0.015094 4.69591 8.02780 13.73414 -0.012754 0.000000 0.025293 4.56962 0.00000 4.66071 -0.034943 0.000000 -0.020033 2.68372 0.00000 11.13071 -0.017842 0.000000 -0.001290 3.34811 8.02780 14.58052 -0.021052 0.000000 -0.011721 8.01354 8.02780 1.67667 -0.000778 0.000000 -0.009930 4.55122 8.02780 4.09717 -0.007738 0.000000 -0.012157 5.61771 13.04500 4.30563 -0.015429 0.013816 0.003347 5.61771 3.01060 4.30563 -0.015429 -0.013816 0.003347 0.09533 0.00000 4.13776 -0.009739 0.000000 0.005101 7.10260 0.00000 11.86725 -0.000347 0.000000 0.001642 8.44437 8.02780 14.19745 0.005223 0.000000 0.008055 3.41807 0.00000 14.11405 0.001087 0.000000 -0.007102 3.51658 0.00000 1.34813 0.000201 0.000000 0.004549 2.41536 8.02780 11.69959 -0.006770 0.000000 0.015632 4.43416 4.99424 14.19193 -0.002877 -0.006161 0.003270 4.43416 11.06136 14.19193 -0.002877 0.006161 0.003270 2.78213 5.12005 2.01256 -0.009167 0.000300 -0.006240 2.78213 10.93555 2.01256 -0.009167 -0.000300 -0.006240 1.63844 12.85830 12.01317 -0.015960 0.010659 0.009920 1.63844 3.19730 12.01317 -0.015960 -0.010659 0.009920 1.28089 8.02780 3.38798 -0.002122 0.000000 0.005811 7.55038 8.02780 4.94725 -0.007834 0.000000 0.006226 2.81397 14.15672 3.79224 -0.002212 -0.000091 0.001974 2.81397 1.89888 3.79224 -0.002212 0.000091 0.001974 0.21521 0.00000 13.54836 0.014390 0.000000 -0.024778 6.59506 0.00000 1.90102 -0.008755 0.000000 -0.000030 5.66396 8.02780 11.88293 -0.002440 0.000000 0.004453 6.44917 0.00000 14.91361 -0.004618 0.000000 0.004164 0.52827 0.00000 1.04190 -0.006741 0.000000 -0.020024 9.02301 8.02780 10.44024 -0.000636 0.000000 -0.012669 1.55956 6.22169 14.06427 -0.003820 -0.001092 -0.006593 1.55956 9.83391 14.06427 -0.003820 0.001092 -0.006593 5.66740 5.90071 1.36120 0.004317 0.000856 -0.007515 5.66740 10.15489 1.36120 0.004317 -0.000856 -0.007515 4.41338 14.25078 11.43363 -0.005135 0.005018 -0.013135 4.41338 1.80482 11.43363 -0.005135 -0.005018 -0.013135 ----------------------------------------------------------------------------------- total drift: -0.247896 0.000000 0.087087 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7926294730 eV energy without entropy= -1366.7559721800 energy(sigma->0) = -1366.77430083 d Force = 0.3969346E-02[ 0.272E-02, 0.521E-02] d Energy = 0.3964234E-02 0.511E-05 d Force = 0.9170184E+02[ 0.917E+02, 0.917E+02] d Ewald = 0.9170184E+02 0.297E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003964 1 .order -0.003969 -0.005214 -0.002725 (g-gl).g = 0.205E-01 g.g = 0.203E-01 gl.gl = 0.171E-01 g(Force) = 0.203E-01 g(Stress)= 0.000E+00 ortho =-0.289E-03 gamma = 1.20069 trial = 0.26135 opt step = 0.54748 (harmonic = 0.54748) maximal distance =0.01140126 next E = -1366.794126 (d E = -0.00546) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1449392E-02 (-0.1436578E+00) number of electron 1120.0000032 magnetization augmentation part 69.9387315 magnetization free energy = -0.134482534045E+04 energy without entropy= -0.134478764338E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4745143E-02 (-0.3907833E-02) number of electron 1120.0000032 magnetization augmentation part 69.9904476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5268 0.5268 free energy = -0.134483008559E+04 energy without entropy= -0.134480288297E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.6113318E-02 (-0.4152793E-03) number of electron 1120.0000032 magnetization augmentation part 69.8293803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5520 0.9743 0.1298 free energy = -0.134483619891E+04 energy without entropy= -0.134478561924E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.7884579E-02 (-0.3730060E-03) number of electron 1120.0000032 magnetization augmentation part 69.9559884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6204 1.0784 0.6582 0.1246 free energy = -0.134482831433E+04 energy without entropy= -0.134479402262E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.7621988E-04 (-0.4644007E-03) number of electron 1120.0000032 magnetization augmentation part 69.9476695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8404 1.9034 0.9996 0.1245 0.3341 free energy = -0.134482839055E+04 energy without entropy= -0.134479222142E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1183832E-03 (-0.2031239E-03) number of electron 1120.0000032 magnetization augmentation part 69.9418682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8854 2.1041 0.9458 0.9367 0.1246 0.3158 free energy = -0.134482827217E+04 energy without entropy= -0.134479113515E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1145260E-04 (-0.1533340E-04) number of electron 1120.0000032 magnetization augmentation part 69.9418682 magnetization free energy = -0.134482826072E+04 energy without entropy= -0.134479163632E+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 -40.1569 2 -40.0829 3 -39.8869 4 -39.8869 5 -44.3125 6 -44.3125 7 -42.9350 8 -42.9350 9 -42.8582 10 -42.9478 11 -41.4641 12 -41.4641 13 -39.9261 14 -39.9261 15 -42.8208 16 -42.8208 17 -94.9145 18 -94.9145 19 -94.9020 20 -94.9020 21 -99.5544 22 -99.5544 23 -99.1472 24 -99.1472 25 -96.5479 26 -96.5479 27 -98.4017 28 -98.4017 29 -96.2618 30 -96.2618 31 -98.2012 32 -98.2012 33 -74.7408 34 -74.7408 35 -74.7306 36 -74.7306 37 -74.6582 38 -74.6582 39 -74.8150 40 -74.8150 41 -74.8206 42 -74.8206 43 -74.6384 44 -74.6384 45 -74.0792 46 -74.0792 47 -74.0751 48 -74.0751 49 -76.3115 50 -75.9460 51 -75.9460 52 -75.9920 53 -75.9920 54 -78.6975 55 -78.6975 56 -79.0294 57 -79.0294 58 -78.9788 59 -78.9788 60 -79.1956 61 -79.1956 62 -78.7814 63 -78.7814 64 -78.7791 65 -78.7791 66 -79.3778 67 -79.3778 68 -78.6169 69 -78.6169 70 -79.3881 71 -80.2625 72 -80.2625 73 -79.2865 74 -79.2865 75 -79.4956 76 -79.4956 77 -80.0194 78 -80.0194 79 -79.3167 80 -75.7584 81 -75.7584 82 -77.8277 83 -77.8277 84 -75.9956 85 -75.9956 86 -77.9659 87 -77.9659 88 -76.0041 89 -76.0041 90 -77.9653 91 -77.9653 92 -76.1849 93 -76.1849 94 -78.1537 95 -78.1537 96 -75.8961 97 -75.8961 98 -78.0034 99 -78.0034 100 -75.9219 101 -75.9219 102 -77.9055 103 -77.9055 104 -76.3281 105 -76.3281 106 -77.7720 107 -77.7720 108 -75.7439 109 -75.7439 110 -77.4249 111 -77.4249 112 -76.6490 113 -78.5569 114 -78.9266 115 -78.2064 116 -76.2579 117 -76.5000 118 -77.4846 119 -77.4846 120 -80.1970 121 -80.1970 122 -77.6577 123 -77.6577 124 -76.3029 125 -76.3029 126 -78.2259 127 -78.2259 128 -76.7072 129 -76.7072 130 -78.9316 131 -78.9316 132 -77.2052 133 -77.2052 134 -80.6048 135 -80.6048 136 -77.8151 137 -77.8151 138 -79.5691 139 -77.8203 140 -77.2497 141 -40.1426 142 -40.2900 143 -39.5112 144 -39.5112 145 -39.2918 146 -39.2918 147 -39.5462 148 -39.5462 149 -39.2129 150 -39.2129 151 -43.3269 152 -43.1481 153 -43.2327 154 -43.2327 155 -43.4676 156 -43.4676 157 -43.0506 158 -43.0506 159 -42.8896 160 -42.8896 161 -43.2441 162 -43.2441 163 -43.2204 164 -43.2204 165 -43.5800 166 -43.5800 167 -42.8356 168 -42.8356 169 -43.1236 170 -43.1983 171 -40.5145 172 -41.6061 173 -40.4854 174 -42.6109 175 -42.4630 176 -40.7155 177 -39.8671 178 -40.3109 179 -42.8535 180 -42.5468 181 -40.2002 182 -40.3956 183 -40.8637 184 -40.8637 185 -43.1557 186 -43.1557 187 -40.6040 188 -40.6040 189 -40.7710 190 -40.7710 191 -43.3282 192 -43.3282 193 -41.3477 194 -41.3477 195 -40.0026 196 -40.0026 197 -41.2195 198 -41.2195 199 -39.8921 200 -39.8921 201 -41.8456 202 -41.8456 203 -40.4959 204 -40.4959 205 -42.5123 206 -42.5123 207 -40.3837 208 -40.3837 209 -42.2314 210 -42.2314 211 -40.8173 212 -40.8173 213 -43.7551 214 -43.7551 215 -41.2535 216 -41.2535 217 -40.0664 218 -40.0664 219 -44.1810 220 -44.1810 221 -41.4873 222 -41.4873 223 -42.8777 224 -40.9863 225 -41.0050 226 -43.4143 227 -41.4364 228 -40.9775 229 -41.0745 230 -40.0320 231 -39.8709 232 -39.8709 233 -40.0631 234 -38.1112 235 -37.5349 236 -37.1446 237 -40.5184 238 -37.9148 239 -37.0343 240 -37.0343 241 -40.6113 242 -40.6113 243 -37.6428 244 -37.6428 245 -98.6609 246 -98.1894 247 -98.1114 248 -98.1114 249 -96.0926 250 -98.1262 251 -96.4925 252 -95.4483 253 -97.4531 254 -96.2281 255 -95.5053 256 -95.5053 257 -98.1641 258 -98.1641 259 -95.9412 260 -95.9412 E-fermi : -0.6653 XC(G=0): -5.2829 alpha+bet : -4.4302 Fermi energy: 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7.51840 -0.013126 0.000000 0.015588 6.91751 10.46970 2.77943 -0.011023 -0.004537 0.002481 6.91751 5.58590 2.77943 -0.011023 0.004537 0.002481 7.74806 9.85287 4.02896 -0.008013 0.000860 -0.006632 7.74806 6.20273 4.02896 -0.008013 -0.000860 -0.006632 2.57308 13.67505 6.35833 0.001215 0.003431 0.011248 2.57308 2.38055 6.35833 0.001215 -0.003431 0.011248 1.22949 14.33631 6.85546 0.008566 -0.007654 0.006033 1.22949 1.71929 6.85546 0.008566 0.007654 0.006033 7.82170 10.32348 7.02277 0.023798 0.018275 0.018207 7.82170 5.73212 7.02277 0.023798 -0.018275 0.018207 6.39116 9.67688 6.79078 0.049941 0.026686 0.001619 6.39116 6.37872 6.79078 0.049941 -0.026686 0.001619 0.75918 10.04977 3.93084 -0.004003 0.037849 0.009271 0.75918 6.00583 3.93084 -0.004003 -0.037849 0.009271 1.29020 11.19311 4.87359 -0.007325 -0.029591 -0.025073 1.29020 4.86249 4.87359 -0.007325 0.029591 -0.025073 2.54351 8.02780 1.70646 0.021660 0.000000 -0.038448 3.86931 8.02780 0.83014 0.041248 0.000000 -0.003358 0.26754 0.00000 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6.42941 14.11129 14.15733 0.001431 -0.000740 -0.002627 0.48450 2.13900 1.48849 -0.002799 0.001899 0.000906 0.48450 13.91660 1.48849 -0.002799 -0.001899 0.000906 8.93457 9.94448 11.57444 0.010252 -0.000010 0.017792 8.93457 6.11112 11.57444 0.010252 0.000010 0.017792 1.28743 5.93647 16.29702 0.013895 -0.009077 -0.027926 1.28743 10.11913 16.29702 0.013895 0.009077 -0.027926 4.73236 13.89279 9.47108 -0.000518 0.001547 0.022906 4.73236 2.16281 9.47108 -0.000518 -0.001547 0.022906 9.56212 6.39604 16.98029 0.007192 -0.016119 0.008655 9.56212 9.65956 16.98029 0.007192 0.016119 0.008655 6.10494 14.28948 8.86883 -0.046010 -0.012649 -0.012373 6.10494 1.76612 8.86883 -0.046010 0.012649 -0.012373 6.60016 2.11801 16.83009 -0.011341 0.008217 0.036017 6.60016 13.93759 16.83009 -0.011341 -0.008217 0.036017 9.26816 10.19793 9.12199 0.011253 -0.009997 0.002115 9.26816 5.85767 9.12199 0.011253 0.009997 0.002115 5.09548 1.63004 16.72907 0.020807 0.013401 -0.000596 5.09548 14.42556 16.72907 0.020807 -0.013401 -0.000596 1.14225 9.77463 8.82989 0.000364 0.006612 -0.024913 1.14225 6.28097 8.82989 0.000364 -0.006612 -0.024913 9.28815 2.04749 13.88307 0.004752 0.000555 -0.004850 9.28815 14.00811 13.88307 0.004752 -0.000555 -0.004850 7.27380 2.13168 1.71381 -0.019121 -0.010523 -0.022299 7.27380 13.92392 1.71381 -0.019121 0.010523 -0.022299 6.20931 10.05677 11.94623 0.008921 -0.005692 0.003727 6.20931 5.99883 11.94623 0.008921 0.005692 0.003727 0.08441 3.21065 14.85759 0.008278 -0.005583 0.014565 0.08441 12.84495 14.85759 0.008278 0.005583 0.014565 6.87111 3.64800 1.33462 0.010701 -0.001576 -0.008578 6.87111 12.40760 1.33462 0.010701 0.001576 -0.008578 5.96880 11.28268 11.02196 0.006474 0.003890 -0.000892 5.96880 4.77292 11.02196 0.006474 -0.003890 -0.000892 5.88973 0.00000 3.79158 -0.010956 0.000000 0.004358 1.24365 0.00000 11.89427 0.004713 0.000000 -0.019277 4.69579 8.02780 13.73623 0.004856 0.000000 -0.027200 4.56825 0.00000 4.66039 0.004904 0.000000 -0.016025 2.68377 0.00000 11.13055 -0.059901 0.000000 -0.008911 3.34859 8.02780 14.58179 -0.058407 0.000000 -0.018017 8.01301 8.02780 1.67502 0.004814 0.000000 -0.005632 4.55095 8.02780 4.09693 -0.008632 0.000000 -0.012526 5.61603 13.04624 4.30666 -0.016990 0.016478 0.003752 5.61603 3.00936 4.30666 -0.016990 -0.016478 0.003752 0.09316 0.00000 4.13670 -0.008408 0.000000 0.009133 7.10286 0.00000 11.86743 -0.004516 0.000000 0.001320 8.44433 8.02780 14.19799 0.004059 0.000000 0.007377 3.41707 0.00000 14.11486 0.003285 0.000000 -0.009573 3.51548 0.00000 1.34679 -0.003446 0.000000 0.004062 2.41511 8.02780 11.70021 -0.007985 0.000000 0.015656 4.43490 4.99428 14.19236 -0.005338 -0.005062 0.004826 4.43490 11.06132 14.19236 -0.005338 0.005062 0.004826 2.78178 5.11821 2.01200 -0.010152 -0.001343 -0.007658 2.78178 10.93739 2.01200 -0.010152 0.001343 -0.007658 1.63884 12.85863 12.01387 -0.016639 0.010618 0.007000 1.63884 3.19697 12.01387 -0.016639 -0.010618 0.007000 1.28139 8.02780 3.38614 -0.002836 0.000000 0.007499 7.54966 8.02780 4.94724 -0.007324 0.000000 0.006569 2.81231 14.15628 3.79041 -0.000611 0.000519 0.003747 2.81231 1.89932 3.79041 -0.000611 -0.000519 0.003747 0.21608 0.00000 13.54792 0.010367 0.000000 -0.021263 6.59309 0.00000 1.89985 -0.009840 0.000000 0.004864 5.66315 8.02780 11.88333 -0.001331 0.000000 0.006028 6.44876 0.00000 14.91355 -0.004118 0.000000 0.004897 0.52648 0.00000 1.04005 -0.005739 0.000000 -0.019062 9.02267 8.02780 10.43992 -0.000640 0.000000 -0.010590 1.55952 6.22167 14.06513 -0.001860 -0.001029 -0.006462 1.55952 9.83393 14.06513 -0.001860 0.001029 -0.006462 5.66713 5.89837 1.36035 0.002771 0.003056 -0.008512 5.66713 10.15723 1.36035 0.002771 -0.003056 -0.008512 4.41382 14.25061 11.43366 -0.005132 0.006319 -0.008737 4.41382 1.80499 11.43366 -0.005132 -0.006319 -0.008737 ----------------------------------------------------------------------------------- total drift: -0.309362 0.000000 0.039538 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7940565118 eV energy without entropy= -1366.7574321184 energy(sigma->0) = -1366.77574432 d Force = 0.1456286E-02[-0.707E-04, 0.298E-02] d Energy = 0.1427039E-02 0.292E-04 d Force = 0.1003886E+03[ 0.100E+03, 0.100E+03] d Ewald = 0.1003886E+03-0.184E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3947013E-02 (-0.1695593E+00) number of electron 1120.0000034 magnetization augmentation part 69.9475302 magnetization free energy = -0.134483221918E+04 energy without entropy= -0.134479651093E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3852211E-02 (-0.4114862E-02) number of electron 1120.0000034 magnetization augmentation part 69.9284241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7792 0.7792 free energy = -0.134483607139E+04 energy without entropy= -0.134479689878E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2938621E-02 (-0.1715043E-03) number of electron 1120.0000034 magnetization augmentation part 70.0070741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5494 0.9347 0.1641 free energy = -0.134483901002E+04 energy without entropy= -0.134481673764E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.3381151E-02 (-0.8591876E-04) number of electron 1120.0000034 magnetization augmentation part 69.9414260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0000 1.8072 1.0361 0.1568 free energy = -0.134483562886E+04 energy without entropy= -0.134479880893E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.1070228E-03 (-0.1525213E-03) number of electron 1120.0000034 magnetization augmentation part 69.9400427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9019 1.9818 1.0337 0.1577 0.4344 free energy = -0.134483573589E+04 energy without entropy= -0.134479890448E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.4297013E-04 (-0.1252154E-03) number of electron 1120.0000034 magnetization augmentation part 69.9406930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8911 2.1839 0.9010 0.9010 0.1573 0.3123 free energy = -0.134483569292E+04 energy without entropy= -0.134479887347E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2125480E-04 (-0.2352773E-04) number of electron 1120.0000034 magnetization augmentation part 69.9406930 magnetization free energy = -0.134483567166E+04 energy without entropy= -0.134479925376E+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 -40.1528 2 -40.0779 3 -39.8810 4 -39.8810 5 -44.3129 6 -44.3129 7 -42.9357 8 -42.9357 9 -42.8597 10 -42.9462 11 -41.4609 12 -41.4609 13 -39.9214 14 -39.9214 15 -42.8272 16 -42.8272 17 -94.9125 18 -94.9125 19 -94.9028 20 -94.9028 21 -99.5621 22 -99.5621 23 -99.1518 24 -99.1518 25 -96.5420 26 -96.5420 27 -98.4000 28 -98.4000 29 -96.2553 30 -96.2553 31 -98.2011 32 -98.2011 33 -74.7381 34 -74.7381 35 -74.7218 36 -74.7218 37 -74.6582 38 -74.6582 39 -74.8077 40 -74.8077 41 -74.8154 42 -74.8154 43 -74.6323 44 -74.6323 45 -74.0847 46 -74.0847 47 -74.0825 48 -74.0825 49 -76.3093 50 -75.9427 51 -75.9427 52 -75.9850 53 -75.9850 54 -78.7076 55 -78.7076 56 -79.0350 57 -79.0350 58 -78.9869 59 -78.9869 60 -79.1967 61 -79.1967 62 -78.7816 63 -78.7816 64 -78.7817 65 -78.7817 66 -79.3859 67 -79.3859 68 -78.6160 69 -78.6160 70 -79.3881 71 -80.2600 72 -80.2600 73 -79.2878 74 -79.2878 75 -79.5014 76 -79.5014 77 -80.0208 78 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-43.4605 157 -43.0527 158 -43.0527 159 -42.8859 160 -42.8859 161 -43.2424 162 -43.2424 163 -43.2366 164 -43.2366 165 -43.5830 166 -43.5830 167 -42.8345 168 -42.8345 169 -43.1368 170 -43.1951 171 -40.4984 172 -41.6049 173 -40.4745 174 -42.6054 175 -42.4688 176 -40.7331 177 -39.8744 178 -40.3050 179 -42.8541 180 -42.5547 181 -40.2050 182 -40.3970 183 -40.8490 184 -40.8490 185 -43.1564 186 -43.1564 187 -40.5953 188 -40.5953 189 -40.7602 190 -40.7602 191 -43.3244 192 -43.3244 193 -41.3449 194 -41.3449 195 -39.9944 196 -39.9944 197 -41.2212 198 -41.2212 199 -39.8882 200 -39.8882 201 -41.8559 202 -41.8559 203 -40.5049 204 -40.5049 205 -42.5117 206 -42.5117 207 -40.3876 208 -40.3876 209 -42.2312 210 -42.2312 211 -40.8193 212 -40.8193 213 -43.7572 214 -43.7572 215 -41.2508 216 -41.2508 217 -40.0633 218 -40.0633 219 -44.1959 220 -44.1959 221 -41.4860 222 -41.4860 223 -42.8608 224 -40.9782 225 -41.0060 226 -43.4135 227 -41.4390 228 -40.9679 229 -41.0791 230 -40.0345 231 -39.8727 232 -39.8727 233 -40.0669 234 -38.1065 235 -37.5333 236 -37.1373 237 -40.5214 238 -37.9121 239 -37.0318 240 -37.0318 241 -40.6144 242 -40.6144 243 -37.6380 244 -37.6380 245 -98.6595 246 -98.1947 247 -98.1142 248 -98.1142 249 -96.0872 250 -98.1317 251 -96.4900 252 -95.4454 253 -97.4571 254 -96.2273 255 -95.5041 256 -95.5041 257 -98.1692 258 -98.1692 259 -95.9362 260 -95.9362 E-fermi : -0.6665 XC(G=0): -5.2810 alpha+bet : -4.4302 Fermi energy: -0.6665235695 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7802 2.00000 2 -33.3286 2.00000 3 -33.3284 2.00000 4 -33.2329 2.00000 5 -32.7838 2.00000 6 -32.7625 2.00000 7 -32.6092 2.00000 8 -32.6091 2.00000 9 -30.8262 2.00000 10 -30.6467 2.00000 11 -30.3658 2.00000 12 -30.3657 2.00000 13 -30.2567 2.00000 14 -29.8746 2.00000 15 -29.7677 2.00000 16 -29.7675 2.00000 17 -28.0053 2.00000 18 -27.9983 2.00000 19 -27.5055 2.00000 20 -27.5003 2.00000 21 -26.7931 2.00000 22 -26.7873 2.00000 23 -26.6103 2.00000 24 -26.6050 2.00000 25 -25.1672 2.00000 26 -25.1659 2.00000 27 -24.9224 2.00000 28 -24.9157 2.00000 29 -24.7991 2.00000 30 -24.7956 2.00000 31 -24.7350 2.00000 32 -24.7327 2.00000 33 -24.5951 2.00000 34 -24.5904 2.00000 35 -24.5680 2.00000 36 -24.5648 2.00000 37 -24.2382 2.00000 38 -24.1948 2.00000 39 -24.1831 2.00000 40 -24.1219 2.00000 41 -24.1134 2.00000 42 -24.0873 2.00000 43 -23.9811 2.00000 44 -23.8374 2.00000 45 -23.8121 2.00000 46 -23.7974 2.00000 47 -23.7809 2.00000 48 -23.7299 2.00000 49 -23.6728 2.00000 50 -23.6037 2.00000 51 -23.5949 2.00000 52 -23.5753 2.00000 53 -23.4003 2.00000 54 -23.3519 2.00000 55 -23.3075 2.00000 56 -23.3012 2.00000 57 -23.2977 2.00000 58 -23.2965 2.00000 59 -23.2895 2.00000 60 -23.2835 2.00000 61 -23.2095 2.00000 62 -23.1862 2.00000 63 -23.1787 2.00000 64 -23.0005 2.00000 65 -22.9669 2.00000 66 -22.9462 2.00000 67 -22.6517 2.00000 68 -22.6451 2.00000 69 -22.6350 2.00000 70 -22.6299 2.00000 71 -22.5447 2.00000 72 -22.5402 2.00000 73 -22.5046 2.00000 74 -22.4658 2.00000 75 -22.4333 2.00000 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6.39810 9.67693 6.78712 0.029237 0.000804 -0.018775 6.39810 6.37867 6.78712 0.029237 -0.000804 -0.018775 0.75826 10.05022 3.92843 -0.001976 0.033332 0.012136 0.75826 6.00538 3.92843 -0.001976 -0.033332 0.012136 1.28974 11.19313 4.87241 -0.008331 -0.034078 -0.030677 1.28974 4.86247 4.87241 -0.008331 0.034078 -0.030677 2.54414 8.02780 1.70376 0.000708 0.000000 -0.000077 3.86809 8.02780 0.82656 0.011964 0.000000 -0.009316 0.26794 0.00000 15.98396 -0.002313 0.000000 -0.004796 5.48500 8.02780 9.82840 0.006387 0.000000 0.008494 9.18309 0.00000 17.39718 0.008645 0.000000 -0.011019 6.39585 8.02780 8.56924 -0.009821 0.000000 0.014206 6.30613 0.00000 6.28586 -0.007056 0.000000 -0.008711 1.10809 0.00000 9.65577 -0.022713 0.000000 -0.018911 4.98528 8.02780 16.27527 0.004970 0.000000 0.013058 9.07094 8.02780 19.81941 -0.018567 0.000000 -0.002872 5.76986 0.00000 7.74910 -0.011946 0.000000 -0.008087 1.61123 0.00000 8.16369 0.009345 0.000000 -0.007913 4.44950 8.02780 17.75366 -0.015018 0.000000 0.003610 0.33401 8.02780 18.51834 -0.009260 0.000000 -0.016349 5.63890 2.49437 12.89956 0.012507 0.007251 0.015154 5.63890 13.56123 12.89956 0.012507 -0.007251 0.015154 1.45947 2.61492 2.61601 -0.006057 -0.013250 -0.017527 1.45947 13.44068 2.61601 -0.006057 0.013250 -0.017527 0.27836 10.39298 12.77732 0.002369 -0.003459 0.014471 0.27836 5.66262 12.77732 0.002369 0.003459 0.014471 6.42987 1.94442 14.15823 -0.000173 0.016115 -0.012197 6.42987 14.11118 14.15823 -0.000173 -0.016115 -0.012197 0.48238 2.13681 1.48715 -0.002220 0.008064 0.004253 0.48238 13.91879 1.48715 -0.002220 -0.008064 0.004253 8.93496 9.94441 11.57514 0.009438 0.002997 0.018067 8.93496 6.11119 11.57514 0.009438 -0.002997 0.018067 1.28643 5.93768 16.29717 0.001949 -0.007560 -0.011407 1.28643 10.11792 16.29717 0.001949 0.007560 -0.011407 4.73333 13.89311 9.47080 -0.003077 0.001403 0.031302 4.73333 2.16249 9.47080 -0.003077 -0.001403 0.031302 9.56066 6.39486 16.98270 0.011854 -0.012151 0.005217 9.56066 9.66074 16.98270 0.011854 0.012151 0.005217 6.10522 14.28919 8.86777 -0.004070 0.007186 0.003578 6.10522 1.76641 8.86777 -0.004070 -0.007186 0.003578 6.60264 2.11905 16.83367 0.027218 0.005893 0.013600 6.60264 13.93655 16.83367 0.027218 -0.005893 0.013600 9.27058 10.19688 9.12309 0.012691 -0.011416 -0.000271 9.27058 5.85872 9.12309 0.012691 0.011416 -0.000271 5.09910 1.62907 16.72904 0.020499 0.010935 -0.006836 5.09910 14.42653 16.72904 0.020499 -0.010935 -0.006836 1.14414 9.77438 8.82823 0.004916 0.004682 -0.023441 1.14414 6.28122 8.82823 0.004916 -0.004682 -0.023441 9.28811 2.04810 13.88321 0.004890 -0.012976 -0.007017 9.28811 14.00750 13.88321 0.004890 0.012976 -0.007017 7.27059 2.13363 1.71453 -0.023173 0.001565 -0.028936 7.27059 13.92197 1.71453 -0.023173 -0.001565 -0.028936 6.20905 10.05688 11.94610 0.009443 -0.002756 0.004376 6.20905 5.99872 11.94610 0.009443 0.002756 0.004376 0.08444 3.21113 14.85732 0.008862 -0.005280 0.014995 0.08444 12.84447 14.85732 0.008862 0.005280 0.014995 6.86839 3.65051 1.33569 -0.028472 0.029088 -0.049539 6.86839 12.40509 1.33569 -0.028472 -0.029088 -0.049539 5.96894 11.28262 11.02166 0.007128 0.005075 0.003938 5.96894 4.77298 11.02166 0.007128 -0.005075 0.003938 5.88845 0.00000 3.78926 -0.029756 0.000000 0.058158 1.24353 0.00000 11.89397 0.006396 0.000000 -0.017362 4.69574 8.02780 13.73797 0.009490 0.000000 -0.039889 4.56690 0.00000 4.65982 0.014674 0.000000 -0.014428 2.68291 0.00000 11.13024 -0.023457 0.000000 -0.002511 3.34820 8.02780 14.58283 -0.034959 0.000000 -0.016064 8.01252 8.02780 1.67323 0.002438 0.000000 -0.003697 4.55055 8.02780 4.09649 -0.009512 0.000000 -0.009892 5.61404 13.04778 4.30779 -0.014985 0.017792 0.000000 5.61404 3.00782 4.30779 -0.014985 -0.017792 0.000000 0.09077 0.00000 4.13575 0.001017 0.000000 0.010331 7.10306 0.00000 11.86764 -0.004156 0.000000 0.000442 8.44435 8.02780 14.19867 0.003046 0.000000 0.009121 3.41608 0.00000 14.11555 0.008225 0.000000 -0.011508 3.51428 0.00000 1.34545 -0.005566 0.000000 0.003974 2.41474 8.02780 11.70110 -0.007162 0.000000 0.013627 4.43559 4.99424 14.19287 -0.005204 -0.005551 0.005791 4.43559 11.06136 14.19287 -0.005204 0.005551 0.005791 2.78126 5.11629 2.01131 -0.007069 0.001247 -0.005949 2.78126 10.93931 2.01131 -0.007069 -0.001247 -0.005949 1.63900 12.85914 12.01470 -0.014866 0.008349 0.006549 1.63900 3.19646 12.01470 -0.014866 -0.008349 0.006549 1.28187 8.02780 3.38436 -0.005163 0.000000 0.008644 7.54881 8.02780 4.94733 -0.006945 0.000000 0.003526 2.81058 14.15583 3.78858 -0.001070 0.000920 0.003044 2.81058 1.89977 3.78858 -0.001070 -0.000920 0.003044 0.21713 0.00000 13.54714 0.004212 0.000000 -0.016894 6.59090 0.00000 1.89870 -0.009350 0.000000 0.008682 5.66230 8.02780 11.88383 -0.000132 0.000000 0.005336 6.44827 0.00000 14.91356 -0.004426 0.000000 0.004659 0.52454 0.00000 1.03784 -0.004437 0.000000 -0.017724 9.02231 8.02780 10.43944 -0.001416 0.000000 -0.010281 1.55945 6.22163 14.06591 -0.001547 -0.000797 -0.005918 1.55945 9.83397 14.06591 -0.001547 0.000797 -0.005918 5.66689 5.89600 1.35934 0.000167 0.006599 -0.009982 5.66689 10.15960 1.35934 0.000167 -0.006599 -0.009982 4.41419 14.25053 11.43356 -0.004535 0.005674 -0.007453 4.41419 1.80507 11.43356 -0.004535 -0.005674 -0.007453 ----------------------------------------------------------------------------------- total drift: -0.211040 0.000000 0.108473 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7983064237 eV energy without entropy= -1366.7618885237 energy(sigma->0) = -1366.78009747 d Force = 0.4120545E-02[ 0.244E-02, 0.580E-02] d Energy = 0.4249912E-02-0.129E-03 d Force = 0.1093085E+03[ 0.109E+03, 0.109E+03] d Ewald = 0.1093085E+03 0.336E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004250 1 .order -0.004121 -0.005796 -0.002445 (g-gl).g = 0.189E-01 g.g = 0.184E-01 gl.gl = 0.203E-01 g(Force) = 0.184E-01 g(Stress)= 0.000E+00 ortho =-0.247E-03 gamma = 0.93071 trial = 0.31858 opt step = 0.55101 (harmonic = 0.55101) maximal distance =0.01200716 next E = -1366.799069 (d E = -0.00501) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1362512E-02 (-0.9034309E-01) number of electron 1120.0000035 magnetization augmentation part 69.9453518 magnetization free energy = -0.134483705543E+04 energy without entropy= -0.134480131951E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2117365E-02 (-0.2206325E-02) number of electron 1120.0000035 magnetization augmentation part 69.9280721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7225 0.7225 free energy = -0.134483917279E+04 energy without entropy= -0.134480030299E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1943599E-02 (-0.1046178E-03) number of electron 1120.0000035 magnetization augmentation part 69.9951072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5443 0.9354 0.1533 free energy = -0.134484111639E+04 energy without entropy= -0.134481625331E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2246673E-02 (-0.5201383E-04) number of electron 1120.0000035 magnetization augmentation part 69.9420274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9785 1.7470 1.0370 0.1516 free energy = -0.134483886972E+04 energy without entropy= -0.134480250932E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.1025823E-03 (-0.1263746E-03) number of electron 1120.0000035 magnetization augmentation part 69.9392486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8766 1.9582 1.0323 0.1523 0.3635 free energy = -0.134483897230E+04 energy without entropy= -0.134480232085E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.5862693E-04 (-0.9398287E-04) number of electron 1120.0000035 magnetization augmentation part 69.9392486 magnetization free energy = -0.134483891368E+04 energy without entropy= -0.134480222839E+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 -40.1493 2 -40.0735 3 -39.8760 4 -39.8760 5 -44.3135 6 -44.3135 7 -42.9362 8 -42.9362 9 -42.8603 10 -42.9451 11 -41.4575 12 -41.4575 13 -39.9174 14 -39.9174 15 -42.8317 16 -42.8317 17 -94.9125 18 -94.9125 19 -94.9018 20 -94.9018 21 -99.5676 22 -99.5676 23 -99.1551 24 -99.1551 25 -96.5368 26 -96.5368 27 -98.3983 28 -98.3983 29 -96.2494 30 -96.2494 31 -98.2008 32 -98.2008 33 -74.7333 34 -74.7333 35 -74.7176 36 -74.7176 37 -74.6581 38 -74.6581 39 -74.8040 40 -74.8040 41 -74.8130 42 -74.8130 43 -74.6260 44 -74.6260 45 -74.0892 46 -74.0892 47 -74.0829 48 -74.0829 49 -76.3072 50 -75.9397 51 -75.9397 52 -75.9796 53 -75.9796 54 -78.7147 55 -78.7147 56 -79.0390 57 -79.0390 58 -78.9924 59 -78.9924 60 -79.1977 61 -79.1977 62 -78.7820 63 -78.7820 64 -78.7837 65 -78.7837 66 -79.3918 67 -79.3918 68 -78.6153 69 -78.6153 70 -79.3881 71 -80.2586 72 -80.2586 73 -79.2886 74 -79.2886 75 -79.5059 76 -79.5059 77 -80.0218 78 -80.0218 79 -79.3223 80 -75.7532 81 -75.7532 82 -77.8233 83 -77.8233 84 -75.9819 85 -75.9819 86 -77.9733 87 -77.9733 88 -75.9883 89 -75.9883 90 -77.9684 91 -77.9684 92 -76.1836 93 -76.1836 94 -78.1386 95 -78.1386 96 -75.8858 97 -75.8858 98 -78.0061 99 -78.0061 100 -75.9074 101 -75.9074 102 -77.9193 103 -77.9193 104 -76.3219 105 -76.3219 106 -77.7633 107 -77.7633 108 -75.7279 109 -75.7279 110 -77.4106 111 -77.4106 112 -76.6327 113 -78.5559 114 -78.9324 115 -78.2142 116 -76.2543 117 -76.5002 118 -77.4726 119 -77.4726 120 -80.1970 121 -80.1970 122 -77.6512 123 -77.6512 124 -76.2964 125 -76.2964 126 -78.2246 127 -78.2246 128 -76.7061 129 -76.7061 130 -78.9327 131 -78.9327 132 -77.2005 133 -77.2005 134 -80.6061 135 -80.6061 136 -77.8116 137 -77.8116 138 -79.5712 139 -77.8016 140 -77.2411 141 -40.1157 142 -40.2919 143 -39.5201 144 -39.5201 145 -39.2836 146 -39.2836 147 -39.5415 148 -39.5415 149 -39.1852 150 -39.1852 151 -43.3381 152 -43.1406 153 -43.2127 154 -43.2127 155 -43.4553 156 -43.4553 157 -43.0544 158 -43.0544 159 -42.8832 160 -42.8832 161 -43.2414 162 -43.2414 163 -43.2483 164 -43.2483 165 -43.5852 166 -43.5852 167 -42.8338 168 -42.8338 169 -43.1465 170 -43.1925 171 -40.4852 172 -41.6040 173 -40.4654 174 -42.6014 175 -42.4729 176 -40.7455 177 -39.8786 178 -40.3006 179 -42.8543 180 -42.5601 181 -40.2075 182 -40.3980 183 -40.8368 184 -40.8368 185 -43.1570 186 -43.1570 187 -40.5883 188 -40.5883 189 -40.7510 190 -40.7510 191 -43.3222 192 -43.3222 193 -41.3423 194 -41.3423 195 -39.9877 196 -39.9877 197 -41.2215 198 -41.2215 199 -39.8849 200 -39.8849 201 -41.8633 202 -41.8633 203 -40.5105 204 -40.5105 205 -42.5113 206 -42.5113 207 -40.3891 208 -40.3891 209 -42.2313 210 -42.2313 211 -40.8192 212 -40.8192 213 -43.7588 214 -43.7588 215 -41.2482 216 -41.2482 217 -40.0596 218 -40.0596 219 -44.2076 220 -44.2076 221 -41.4844 222 -41.4844 223 -42.8487 224 -40.9710 225 -41.0059 226 -43.4134 227 -41.4398 228 -40.9599 229 -41.0825 230 -40.0361 231 -39.8743 232 -39.8743 233 -40.0700 234 -38.1014 235 -37.5314 236 -37.1303 237 -40.5240 238 -37.9098 239 -37.0289 240 -37.0289 241 -40.6166 242 -40.6166 243 -37.6334 244 -37.6334 245 -98.6586 246 -98.1986 247 -98.1165 248 -98.1165 249 -96.0819 250 -98.1360 251 -96.4875 252 -95.4419 253 -97.4606 254 -96.2266 255 -95.5025 256 -95.5025 257 -98.1732 258 -98.1732 259 -95.9316 260 -95.9316 E-fermi : -0.6670 XC(G=0): -5.2813 alpha+bet : -4.4302 Fermi energy: -0.6669644963 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7835 2.00000 2 -33.3307 2.00000 3 -33.3306 2.00000 4 -33.2354 2.00000 5 -32.7869 2.00000 6 -32.7640 2.00000 7 -32.6109 2.00000 8 -32.6108 2.00000 9 -30.8211 2.00000 10 -30.6443 2.00000 11 -30.3612 2.00000 12 -30.3611 2.00000 13 -30.2548 2.00000 14 -29.8678 2.00000 15 -29.7647 2.00000 16 -29.7645 2.00000 17 -28.0031 2.00000 18 -27.9961 2.00000 19 -27.5023 2.00000 20 -27.4971 2.00000 21 -26.7919 2.00000 22 -26.7860 2.00000 23 -26.6092 2.00000 24 -26.6038 2.00000 25 -25.1710 2.00000 26 -25.1698 2.00000 27 -24.9207 2.00000 28 -24.9139 2.00000 29 -24.7958 2.00000 30 -24.7924 2.00000 31 -24.7332 2.00000 32 -24.7309 2.00000 33 -24.5906 2.00000 34 -24.5860 2.00000 35 -24.5675 2.00000 36 -24.5643 2.00000 37 -24.2345 2.00000 38 -24.1998 2.00000 39 -24.1885 2.00000 40 -24.1226 2.00000 41 -24.1133 2.00000 42 -24.0869 2.00000 43 -23.9850 2.00000 44 -23.8364 2.00000 45 -23.8128 2.00000 46 -23.7994 2.00000 47 -23.7828 2.00000 48 -23.7317 2.00000 49 -23.6723 2.00000 50 -23.6050 2.00000 51 -23.5956 2.00000 52 -23.5760 2.00000 53 -23.4001 2.00000 54 -23.3525 2.00000 55 -23.3033 2.00000 56 -23.3007 2.00000 57 -23.2987 2.00000 58 -23.2970 2.00000 59 -23.2865 2.00000 60 -23.2803 2.00000 61 -23.2058 2.00000 62 -23.1810 2.00000 63 -23.1754 2.00000 64 -23.0054 2.00000 65 -22.9694 2.00000 66 -22.9485 2.00000 67 -22.6530 2.00000 68 -22.6465 2.00000 69 -22.6334 2.00000 70 -22.6286 2.00000 71 -22.5478 2.00000 72 -22.5435 2.00000 73 -22.4996 2.00000 74 -22.4600 2.00000 75 -22.4317 2.00000 76 -22.4206 2.00000 77 -22.3850 2.00000 78 -22.3814 2.00000 79 -22.3215 2.00000 80 -22.2845 2.00000 81 -22.2383 2.00000 82 -22.2340 2.00000 83 -22.2292 2.00000 84 -22.0789 2.00000 85 -22.0750 2.00000 86 -21.9382 2.00000 87 -21.8161 2.00000 88 -21.8126 2.00000 89 -21.4211 2.00000 90 -21.3958 2.00000 91 -21.3325 2.00000 92 -21.2718 2.00000 93 -21.0788 2.00000 94 -21.0335 2.00000 95 -21.0156 2.00000 96 -20.9799 2.00000 97 -20.7751 2.00000 98 -20.7554 2.00000 99 -20.7415 2.00000 100 -20.7363 2.00000 101 -20.6237 2.00000 102 -20.5989 2.00000 103 -20.5807 2.00000 104 -20.5744 2.00000 105 -20.5571 2.00000 106 -20.5467 2.00000 107 -20.4740 2.00000 108 -20.4351 2.00000 109 -20.4058 2.00000 110 -20.4035 2.00000 111 -20.2785 2.00000 112 -20.2648 2.00000 113 -19.1929 2.00000 114 -19.1839 2.00000 115 -19.1800 2.00000 116 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1.28570 5.93857 16.29728 -0.006472 -0.006503 0.000994 1.28570 10.11703 16.29728 -0.006472 0.006503 0.000994 4.73404 13.89334 9.47060 -0.004919 0.001393 0.038185 4.73404 2.16226 9.47060 -0.004919 -0.001393 0.038185 9.55959 6.39401 16.98446 0.015440 -0.009436 0.003024 9.55959 9.66159 16.98446 0.015440 0.009436 0.003024 6.10542 14.28897 8.86699 0.026807 0.021448 0.015527 6.10542 1.76663 8.86699 0.026807 -0.021448 0.015527 6.60444 2.11981 16.83627 0.055224 0.003875 -0.002290 6.60444 13.93579 16.83627 0.055224 -0.003875 -0.002290 9.27234 10.19611 9.12389 0.014008 -0.012441 -0.001815 9.27234 5.85949 9.12389 0.014008 0.012441 -0.001815 5.10174 1.62837 16.72902 0.020842 0.009252 -0.010591 5.10174 14.42723 16.72902 0.020842 -0.009252 -0.010591 1.14551 9.77419 8.82702 0.008367 0.002980 -0.021788 1.14551 6.28141 8.82702 0.008367 -0.002980 -0.021788 9.28808 2.04854 13.88332 0.005217 -0.023019 -0.008301 9.28808 14.00706 13.88332 0.005217 0.023019 -0.008301 7.26825 2.13505 1.71505 -0.026000 0.010699 -0.033573 7.26825 13.92055 1.71505 -0.026000 -0.010699 -0.033573 6.20886 10.05696 11.94600 0.010017 -0.000617 0.005150 6.20886 5.99864 11.94600 0.010017 0.000617 0.005150 0.08447 3.21148 14.85713 0.009447 -0.005264 0.015816 0.08447 12.84412 14.85713 0.009447 0.005264 0.015816 6.86640 3.65235 1.33647 -0.057508 0.052320 -0.080064 6.86640 12.40325 1.33647 -0.057508 -0.052320 -0.080064 5.96904 11.28258 11.02144 0.007822 0.006012 0.007804 5.96904 4.77302 11.02144 0.007822 -0.006012 0.007804 5.88751 0.00000 3.78757 -0.043093 0.000000 0.097135 1.24344 0.00000 11.89375 0.007613 0.000000 -0.015350 4.69570 8.02780 13.73924 0.013025 0.000000 -0.048767 4.56592 0.00000 4.65940 0.022153 0.000000 -0.012638 2.68227 0.00000 11.13002 0.003605 0.000000 0.002511 3.34791 8.02780 14.58359 -0.017757 0.000000 -0.014342 8.01217 8.02780 1.67193 0.001582 0.000000 -0.003473 4.55025 8.02780 4.09617 -0.009761 0.000000 -0.008886 5.61258 13.04890 4.30862 -0.014321 0.019354 -0.001644 5.61258 3.00670 4.30862 -0.014321 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0.000335 0.000000 0.005281 6.44791 0.00000 14.91357 -0.004618 0.000000 0.005151 0.52313 0.00000 1.03622 -0.004287 0.000000 -0.017937 9.02205 8.02780 10.43908 -0.001895 0.000000 -0.010388 1.55940 6.22161 14.06649 -0.001253 -0.000494 -0.004515 1.55940 9.83399 14.06649 -0.001253 0.000494 -0.004515 5.66672 5.89427 1.35860 -0.001573 0.009327 -0.011056 5.66672 10.16133 1.35860 -0.001573 -0.009327 -0.011056 4.41447 14.25048 11.43349 -0.003774 0.005074 -0.006440 4.41447 1.80512 11.43349 -0.003774 -0.005074 -0.006440 ----------------------------------------------------------------------------------- total drift: -0.191963 0.000000 0.077981 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.7992250693 eV energy without entropy= -1366.7625397872 energy(sigma->0) = -1366.78088243 d Force = 0.8752398E-03[-0.334E-04, 0.178E-02] d Energy = 0.9186455E-03-0.434E-04 d Force = 0.7974430E+02[ 0.797E+02, 0.797E+02] d Ewald = 0.7974431E+02-0.327E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4124299E-02 (-0.2234803E+00) number of electron 1120.0000037 magnetization augmentation part 69.9359564 magnetization free energy = -0.134484309660E+04 energy without entropy= -0.134480594767E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5634284E-02 (-0.5651158E-02) number of electron 1120.0000037 magnetization augmentation part 69.9743593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5984 0.5984 free energy = -0.134484873088E+04 energy without entropy= -0.134481911984E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5427646E-02 (-0.4596788E-03) number of electron 1120.0000037 magnetization augmentation part 69.8353557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5407 0.9450 0.1365 free energy = -0.134485415853E+04 energy without entropy= -0.134480407794E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.6483311E-02 (-0.1450338E-03) number of electron 1120.0000037 magnetization augmentation part 69.9577226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7709 1.3082 0.8806 0.1239 free energy = -0.134484767522E+04 energy without entropy= -0.134481481944E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2314720E-03 (-0.5964213E-03) number of electron 1120.0000037 magnetization augmentation part 69.9398140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8953 2.1514 0.9737 0.1238 0.3321 free energy = -0.134484790669E+04 energy without entropy= -0.134481153269E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3488849E-03 (-0.5206044E-03) number of electron 1120.0000037 magnetization augmentation part 69.9391378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8870 2.2421 0.8813 0.8813 0.1239 0.3066 free energy = -0.134484755781E+04 energy without entropy= -0.134481104395E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.7189868E-05 (-0.2312211E-04) number of electron 1120.0000037 magnetization augmentation part 69.9391378 magnetization free energy = -0.134484755062E+04 energy without entropy= -0.134481124275E+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 -40.1376 2 -40.0684 3 -39.8738 4 -39.8738 5 -44.3121 6 -44.3121 7 -42.9406 8 -42.9406 9 -42.8643 10 -42.9456 11 -41.4577 12 -41.4577 13 -39.9182 14 -39.9182 15 -42.8256 16 -42.8256 17 -94.9108 18 -94.9108 19 -94.9060 20 -94.9060 21 -99.5703 22 -99.5703 23 -99.1558 24 -99.1558 25 -96.5344 26 -96.5344 27 -98.3986 28 -98.3986 29 -96.2454 30 -96.2454 31 -98.2010 32 -98.2010 33 -74.7421 34 -74.7421 35 -74.7216 36 -74.7216 37 -74.6626 38 -74.6626 39 -74.7896 40 -74.7896 41 -74.8131 42 -74.8131 43 -74.6252 44 -74.6252 45 -74.0913 46 -74.0913 47 -74.0875 48 -74.0875 49 -76.3047 50 -75.9355 51 -75.9355 52 -75.9803 53 -75.9803 54 -78.7113 55 -78.7113 56 -79.0413 57 -79.0413 58 -78.9924 59 -78.9924 60 -79.1984 61 -79.1984 62 -78.7817 63 -78.7817 64 -78.7911 65 -78.7911 66 -79.3952 67 -79.3952 68 -78.6129 69 -78.6129 70 -79.3897 71 -80.2604 72 -80.2604 73 -79.2935 74 -79.2935 75 -79.5044 76 -79.5044 77 -80.0282 78 -80.0282 79 -79.3232 80 -75.7539 81 -75.7539 82 -77.8297 83 -77.8297 84 -75.9817 85 -75.9817 86 -77.9659 87 -77.9659 88 -75.9911 89 -75.9911 90 -77.9745 91 -77.9745 92 -76.1759 93 -76.1759 94 -78.1358 95 -78.1358 96 -75.8771 97 -75.8771 98 -78.0135 99 -78.0135 100 -75.9014 101 -75.9014 102 -77.9130 103 -77.9130 104 -76.3174 105 -76.3174 106 -77.7656 107 -77.7656 108 -75.7271 109 -75.7271 110 -77.4051 111 -77.4051 112 -76.6268 113 -78.5528 114 -78.9365 115 -78.2224 116 -76.2486 117 -76.4964 118 -77.4731 119 -77.4731 120 -80.1959 121 -80.1959 122 -77.6499 123 -77.6499 124 -76.2946 125 -76.2946 126 -78.2165 127 -78.2165 128 -76.7098 129 -76.7098 130 -78.9347 131 -78.9347 132 -77.2006 133 -77.2006 134 -80.6001 135 -80.6001 136 -77.8099 137 -77.8099 138 -79.5771 139 -77.7960 140 -77.2362 141 -40.1222 142 -40.2900 143 -39.5042 144 -39.5042 145 -39.2863 146 -39.2863 147 -39.5422 148 -39.5422 149 -39.1981 150 -39.1981 151 -43.3267 152 -43.1435 153 -43.2177 154 -43.2177 155 -43.4598 156 -43.4598 157 -43.0599 158 -43.0599 159 -42.8983 160 -42.8983 161 -43.2487 162 -43.2487 163 -43.2437 164 -43.2437 165 -43.5966 166 -43.5966 167 -42.8438 168 -42.8438 169 -43.1451 170 -43.1887 171 -40.4837 172 -41.5959 173 -40.4615 174 -42.6037 175 -42.4767 176 -40.7616 177 -39.8787 178 -40.3028 179 -42.8569 180 -42.5643 181 -40.1985 182 -40.4038 183 -40.8413 184 -40.8413 185 -43.1598 186 -43.1598 187 -40.5817 188 -40.5817 189 -40.7571 190 -40.7571 191 -43.3195 192 -43.3195 193 -41.3445 194 -41.3445 195 -39.9815 196 -39.9815 197 -41.2037 198 -41.2037 199 -39.8849 200 -39.8849 201 -41.8535 202 -41.8535 203 -40.5069 204 -40.5069 205 -42.5134 206 -42.5134 207 -40.3995 208 -40.3995 209 -42.2371 210 -42.2371 211 -40.8157 212 -40.8157 213 -43.7566 214 -43.7566 215 -41.2481 216 -41.2481 217 -40.0557 218 -40.0557 219 -44.1678 220 -44.1678 221 -41.4827 222 -41.4827 223 -42.8692 224 -40.9732 225 -40.9816 226 -43.4284 227 -41.4452 228 -40.9499 229 -41.0857 230 -40.0367 231 -39.8722 232 -39.8722 233 -40.0723 234 -38.0987 235 -37.5291 236 -37.1238 237 -40.5242 238 -37.9098 239 -37.0303 240 -37.0303 241 -40.6193 242 -40.6193 243 -37.6327 244 -37.6327 245 -98.6578 246 -98.1999 247 -98.1169 248 -98.1169 249 -96.0792 250 -98.1323 251 -96.4884 252 -95.4387 253 -97.4613 254 -96.2261 255 -95.5040 256 -95.5040 257 -98.1761 258 -98.1761 259 -95.9288 260 -95.9288 E-fermi : -0.6686 XC(G=0): -5.2826 alpha+bet : -4.4302 Fermi energy: -0.6685792125 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7866 2.00000 2 -33.3334 2.00000 3 -33.3332 2.00000 4 -33.2356 2.00000 5 -32.7891 2.00000 6 -32.7646 2.00000 7 -32.6090 2.00000 8 -32.6088 2.00000 9 -30.8184 2.00000 10 -30.6443 2.00000 11 -30.3604 2.00000 12 -30.3603 2.00000 13 -30.2525 2.00000 14 -29.8614 2.00000 15 -29.7660 2.00000 16 -29.7659 2.00000 17 -27.9962 2.00000 18 -27.9893 2.00000 19 -27.4970 2.00000 20 -27.4918 2.00000 21 -26.7893 2.00000 22 -26.7835 2.00000 23 -26.6090 2.00000 24 -26.6036 2.00000 25 -25.1559 2.00000 26 -25.1547 2.00000 27 -24.9217 2.00000 28 -24.9150 2.00000 29 -24.7992 2.00000 30 -24.7958 2.00000 31 -24.7342 2.00000 32 -24.7319 2.00000 33 -24.5900 2.00000 34 -24.5853 2.00000 35 -24.5756 2.00000 36 -24.5724 2.00000 37 -24.2481 2.00000 38 -24.2000 2.00000 39 -24.1888 2.00000 40 -24.1225 2.00000 41 -24.1164 2.00000 42 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-0.001165 -0.031186 -0.021915 1.28874 4.86309 4.86968 -0.001165 0.031186 -0.021915 2.54505 8.02780 1.69932 -0.020259 0.000000 0.021766 3.86574 8.02780 0.81986 -0.026167 0.000000 -0.019010 0.26870 0.00000 15.98619 -0.003334 0.000000 0.012693 5.48539 8.02780 9.82938 0.005301 0.000000 -0.012462 9.18462 0.00000 17.40082 0.012661 0.000000 -0.021389 6.39624 8.02780 8.56989 -0.002560 0.000000 0.010601 6.30511 0.00000 6.28509 -0.004666 0.000000 -0.003637 1.10630 0.00000 9.65262 0.002999 0.000000 0.037787 4.98419 8.02780 16.28021 -0.005606 0.000000 -0.028006 9.07043 8.02780 19.82146 -0.014379 0.000000 -0.003941 5.76803 0.00000 7.74785 -0.007185 0.000000 -0.006266 1.61201 0.00000 8.16278 0.015204 0.000000 -0.007009 4.44853 8.02780 17.75749 -0.012813 0.000000 0.006141 0.33374 8.02780 18.52044 0.034315 0.000000 -0.028477 5.63841 2.49360 12.90123 0.017572 0.009887 0.016478 5.63841 13.56200 12.90123 0.017572 -0.009887 0.016478 1.45550 2.61442 2.61220 -0.007275 -0.015585 -0.017588 1.45550 13.44118 2.61220 -0.007275 0.015585 -0.017588 0.27846 10.39182 12.77998 -0.011046 0.009592 -0.000189 0.27846 5.66378 12.77998 -0.011046 -0.009592 -0.000189 6.43068 1.94511 14.15952 -0.000829 0.008228 -0.006876 6.43068 14.11049 14.15952 -0.000829 -0.008228 -0.006876 0.47851 2.13307 1.48484 -0.004924 0.011541 0.004590 0.47851 13.92253 1.48484 -0.004924 -0.011541 0.004590 8.93584 9.94437 11.57673 0.004534 -0.000770 0.011627 8.93584 6.11123 11.57673 0.004534 0.000770 0.011627 1.28450 5.93977 16.29745 -0.018874 -0.004538 0.018474 1.28450 10.11583 16.29745 -0.018874 0.004538 0.018474 4.73501 13.89371 9.47096 0.012214 -0.003424 0.005976 4.73501 2.16189 9.47096 0.012214 0.003424 0.005976 9.55828 6.39257 16.98713 0.001673 0.003201 -0.004579 9.55828 9.66303 16.98713 0.001673 -0.003201 -0.004579 6.10619 14.28902 8.86611 0.021288 0.012429 0.010093 6.10619 1.76658 8.86611 0.021288 -0.012429 0.010093 6.60810 2.12100 16.84011 0.036162 0.001853 0.004541 6.60810 13.93460 16.84011 0.036162 -0.001853 0.004541 9.27522 10.19474 9.12506 0.009328 -0.014552 0.001730 9.27522 5.86086 9.12506 0.009328 0.014552 0.001730 5.10603 1.62749 16.72881 0.009522 -0.002079 -0.025467 5.10603 14.42811 16.72881 0.009522 0.002079 -0.025467 1.14770 9.77397 8.82484 0.019303 -0.006377 -0.014186 1.14770 6.28163 8.82484 0.019303 0.006377 -0.014186 9.28813 2.04879 13.88333 0.003557 -0.010653 -0.007864 9.28813 14.00681 13.88333 0.003557 0.010653 -0.007864 7.26431 2.13735 1.71523 -0.021741 0.010637 -0.030849 7.26431 13.91825 1.71523 -0.021741 -0.010637 -0.030849 6.20875 10.05707 11.94595 0.008513 -0.003024 0.003919 6.20875 5.99853 11.94595 0.008513 0.003024 0.003919 0.08468 3.21191 14.85711 0.007312 -0.006139 0.010200 0.08468 12.84369 14.85711 0.007312 0.006139 0.010200 6.86244 3.65599 1.33622 0.012476 -0.012834 -0.000205 6.86244 12.39961 1.33622 0.012476 0.012834 -0.000205 5.96933 11.28263 11.02125 0.003121 0.007675 -0.000239 5.96933 4.77297 11.02125 0.003121 -0.007675 -0.000239 5.88536 0.00000 3.78676 -0.027597 0.000000 0.041157 1.24344 0.00000 11.89315 -0.000734 0.000000 0.006528 4.69587 8.02780 13.74028 -0.011611 0.000000 0.021910 4.56485 0.00000 4.65856 -0.011814 0.000000 -0.019795 2.68140 0.00000 11.12973 0.038629 0.000000 0.008930 3.34717 8.02780 14.58446 0.000626 0.000000 -0.007473 8.01167 8.02780 1.66992 -0.000418 0.000000 -0.000604 4.54963 8.02780 4.09554 -0.009693 0.000000 -0.008795 5.61016 13.05091 4.30982 -0.006875 0.016256 -0.003604 5.61016 3.00469 4.30982 -0.006875 -0.016256 -0.003604 0.08647 0.00000 4.13418 0.004842 0.000000 0.011000 7.10336 0.00000 11.86802 -0.004729 0.000000 0.000597 8.44443 8.02780 14.20005 -0.000929 0.000000 0.014345 3.41443 0.00000 14.11657 0.011867 0.000000 -0.013512 3.51202 0.00000 1.34311 -0.009224 0.000000 0.001298 2.41391 8.02780 11.70295 -0.008001 0.000000 0.008628 4.43674 4.99406 14.19394 -0.007086 -0.005907 0.006609 4.43674 11.06154 14.19394 -0.007086 0.005907 0.006609 2.78017 5.11286 2.00997 -0.005707 0.004265 -0.001439 2.78017 10.94274 2.00997 -0.005707 -0.004265 -0.001439 1.63905 12.86021 12.01632 -0.011584 0.004491 0.001070 1.63905 3.19539 12.01632 -0.011584 -0.004491 0.001070 1.28263 8.02780 3.38128 -0.008335 0.000000 0.010909 7.54716 8.02780 4.94753 -0.006012 0.000000 -0.001329 2.80741 14.15504 3.78531 -0.001936 0.002298 0.002911 2.80741 1.90056 3.78531 -0.001936 -0.002298 0.002911 0.21906 0.00000 13.54548 -0.007648 0.000000 -0.007107 6.58677 0.00000 1.89683 -0.005949 0.000000 0.009528 5.66076 8.02780 11.88485 -0.000206 0.000000 0.006725 6.44730 0.00000 14.91367 -0.004158 0.000000 0.006799 0.52095 0.00000 1.03350 -0.002640 0.000000 -0.015853 9.02162 8.02780 10.43837 -0.001961 0.000000 -0.008891 1.55931 6.22156 14.06726 -0.000628 -0.000591 -0.003167 1.55931 9.83404 14.06726 -0.000628 0.000591 -0.003167 5.66643 5.89186 1.35731 -0.005753 0.012035 -0.014565 5.66643 10.16374 1.35731 -0.005753 -0.012035 -0.014565 4.41481 14.25048 11.43326 -0.004818 0.004384 -0.009778 4.41481 1.80512 11.43326 -0.004818 -0.004384 -0.009778 ----------------------------------------------------------------------------------- total drift: -0.055352 0.000000 0.101525 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8042347163 eV energy without entropy= -1366.7679268533 energy(sigma->0) = -1366.78608078 d Force = 0.4938719E-02[ 0.284E-02, 0.704E-02] d Energy = 0.5009647E-02-0.709E-04 d Force = 0.1202100E+03[ 0.120E+03, 0.120E+03] d Ewald = 0.1202100E+03 0.549E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005010 1 .order -0.004939 -0.007036 -0.002841 (g-gl).g = 0.175E-01 g.g = 0.195E-01 gl.gl = 0.184E-01 g(Force) = 0.195E-01 g(Stress)= 0.000E+00 ortho =-0.144E-03 gamma = 0.95045 trial = 0.36375 opt step = 0.61007 (harmonic = 0.61007) maximal distance =0.01308203 next E = -1366.805126 (d E = -0.00590) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1417388E-02 (-0.1026755E+00) number of electron 1120.0000037 magnetization augmentation part 69.9358197 magnetization free energy = -0.134484897519E+04 energy without entropy= -0.134481202036E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2655196E-02 (-0.2641937E-02) number of electron 1120.0000037 magnetization augmentation part 69.9631026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5697 0.5697 free energy = -0.134485163039E+04 energy without entropy= -0.134481996791E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2322762E-02 (-0.2580226E-03) number of electron 1120.0000037 magnetization augmentation part 69.8697646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5334 0.9293 0.1376 free energy = -0.134485395315E+04 energy without entropy= -0.134480712105E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.2839869E-02 (-0.7089792E-04) number of electron 1120.0000037 magnetization augmentation part 69.9507365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6790 1.1322 0.7797 0.1252 free energy = -0.134485111328E+04 energy without entropy= -0.134481706015E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.8301223E-04 (-0.3296209E-03) number of electron 1120.0000037 magnetization augmentation part 69.9399807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8918 2.1461 0.9749 0.1253 0.3208 free energy = -0.134485119630E+04 energy without entropy= -0.134481507887E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1554893E-03 (-0.2119754E-03) number of electron 1120.0000037 magnetization augmentation part 69.9381845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9127 2.2698 0.9295 0.9295 0.1254 0.3091 free energy = -0.134485104081E+04 energy without entropy= -0.134481458596E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1425258E-05 (-0.9127178E-05) number of electron 1120.0000037 magnetization augmentation part 69.9381845 magnetization free energy = -0.134485104223E+04 energy without entropy= -0.134481465163E+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 -40.1296 2 -40.0647 3 -39.8728 4 -39.8728 5 -44.3111 6 -44.3111 7 -42.9440 8 -42.9440 9 -42.8674 10 -42.9460 11 -41.4585 12 -41.4585 13 -39.9192 14 -39.9192 15 -42.8209 16 -42.8209 17 -94.9096 18 -94.9096 19 -94.9079 20 -94.9079 21 -99.5720 22 -99.5720 23 -99.1563 24 -99.1563 25 -96.5332 26 -96.5332 27 -98.3988 28 -98.3988 29 -96.2434 30 -96.2434 31 -98.2014 32 -98.2014 33 -74.7470 34 -74.7470 35 -74.7242 36 -74.7242 37 -74.6648 38 -74.6648 39 -74.7800 40 -74.7800 41 -74.8132 42 -74.8132 43 -74.6233 44 -74.6233 45 -74.0908 46 -74.0908 47 -74.0876 48 -74.0876 49 -76.3033 50 -75.9330 51 -75.9330 52 -75.9821 53 -75.9821 54 -78.7086 55 -78.7086 56 -79.0427 57 -79.0427 58 -78.9919 59 -78.9919 60 -79.1990 61 -79.1990 62 -78.7814 63 -78.7814 64 -78.7961 65 -78.7961 66 -79.3971 67 -79.3971 68 -78.6111 69 -78.6111 70 -79.3911 71 -80.2618 72 -80.2618 73 -79.2970 74 -79.2970 75 -79.5027 76 -79.5027 77 -80.0326 78 -80.0326 79 -79.3238 80 -75.7553 81 -75.7553 82 -77.8343 83 -77.8343 84 -75.9818 85 -75.9818 86 -77.9608 87 -77.9608 88 -75.9936 89 -75.9936 90 -77.9790 91 -77.9790 92 -76.1707 93 -76.1707 94 -78.1342 95 -78.1342 96 -75.8712 97 -75.8712 98 -78.0183 99 -78.0183 100 -75.8987 101 -75.8987 102 -77.9087 103 -77.9087 104 -76.3164 105 -76.3164 106 -77.7672 107 -77.7672 108 -75.7272 109 -75.7272 110 -77.4019 111 -77.4019 112 -76.6233 113 -78.5504 114 -78.9390 115 -78.2287 116 -76.2451 117 -76.4937 118 -77.4742 119 -77.4742 120 -80.1953 121 -80.1953 122 -77.6499 123 -77.6499 124 -76.2937 125 -76.2937 126 -78.2111 127 -78.2111 128 -76.7127 129 -76.7127 130 -78.9365 131 -78.9365 132 -77.2012 133 -77.2012 134 -80.5961 135 -80.5961 136 -77.8091 137 -77.8091 138 -79.5810 139 -77.7933 140 -77.2329 141 -40.1266 142 -40.2887 143 -39.4933 144 -39.4933 145 -39.2887 146 -39.2887 147 -39.5436 148 -39.5436 149 -39.2081 150 -39.2081 151 -43.3196 152 -43.1460 153 -43.2215 154 -43.2215 155 -43.4626 156 -43.4626 157 -43.0641 158 -43.0641 159 -42.9092 160 -42.9092 161 -43.2531 162 -43.2531 163 -43.2389 164 -43.2389 165 -43.6047 166 -43.6047 167 -42.8506 168 -42.8506 169 -43.1440 170 -43.1860 171 -40.4828 172 -41.5899 173 -40.4591 174 -42.6050 175 -42.4793 176 -40.7732 177 -39.8783 178 -40.3040 179 -42.8587 180 -42.5683 181 -40.1924 182 -40.4074 183 -40.8450 184 -40.8450 185 -43.1613 186 -43.1613 187 -40.5780 188 -40.5780 189 -40.7622 190 -40.7622 191 -43.3179 192 -43.3179 193 -41.3466 194 -41.3466 195 -39.9774 196 -39.9774 197 -41.1912 198 -41.1912 199 -39.8855 200 -39.8855 201 -41.8467 202 -41.8467 203 -40.5053 204 -40.5053 205 -42.5150 206 -42.5150 207 -40.4069 208 -40.4069 209 -42.2416 210 -42.2416 211 -40.8139 212 -40.8139 213 -43.7545 214 -43.7545 215 -41.2482 216 -41.2482 217 -40.0538 218 -40.0538 219 -44.1406 220 -44.1406 221 -41.4820 222 -41.4820 223 -42.8833 224 -40.9756 225 -40.9649 226 -43.4388 227 -41.4498 228 -40.9437 229 -41.0880 230 -40.0371 231 -39.8703 232 -39.8703 233 -40.0736 234 -38.0975 235 -37.5279 236 -37.1195 237 -40.5238 238 -37.9106 239 -37.0322 240 -37.0322 241 -40.6213 242 -40.6213 243 -37.6331 244 -37.6331 245 -98.6575 246 -98.2007 247 -98.1171 248 -98.1171 249 -96.0780 250 -98.1295 251 -96.4888 252 -95.4371 253 -97.4616 254 -96.2261 255 -95.5055 256 -95.5055 257 -98.1781 258 -98.1781 259 -95.9272 260 -95.9272 E-fermi : -0.6691 XC(G=0): -5.2830 alpha+bet : -4.4302 Fermi energy: -0.6690596602 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7889 2.00000 2 -33.3352 2.00000 3 -33.3351 2.00000 4 -33.2353 2.00000 5 -32.7904 2.00000 6 -32.7649 2.00000 7 -32.6071 2.00000 8 -32.6070 2.00000 9 -30.8171 2.00000 10 -30.6450 2.00000 11 -30.3608 2.00000 12 -30.3607 2.00000 13 -30.2513 2.00000 14 -29.8573 2.00000 15 -29.7678 2.00000 16 -29.7676 2.00000 17 -27.9914 2.00000 18 -27.9845 2.00000 19 -27.4932 2.00000 20 -27.4880 2.00000 21 -26.7877 2.00000 22 -26.7819 2.00000 23 -26.6091 2.00000 24 -26.6036 2.00000 25 -25.1456 2.00000 26 -25.1444 2.00000 27 -24.9230 2.00000 28 -24.9164 2.00000 29 -24.8016 2.00000 30 -24.7982 2.00000 31 -24.7348 2.00000 32 -24.7325 2.00000 33 -24.5902 2.00000 34 -24.5856 2.00000 35 -24.5811 2.00000 36 -24.5780 2.00000 37 -24.2574 2.00000 38 -24.1994 2.00000 39 -24.1882 2.00000 40 -24.1247 2.00000 41 -24.1170 2.00000 42 -24.0965 2.00000 43 -23.9831 2.00000 44 -23.8324 2.00000 45 -23.8078 2.00000 46 -23.7955 2.00000 47 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-0.004777 0.001595 6.43100 14.11008 14.15995 -0.000188 0.004777 0.001595 0.47694 2.13161 1.48393 -0.007243 0.010867 0.003182 0.47694 13.92399 1.48393 -0.007243 -0.010867 0.003182 8.93623 9.94438 11.57747 0.001657 -0.004914 0.006760 8.93623 6.11122 11.57747 0.001657 0.004914 0.006760 1.28369 5.94059 16.29757 -0.026981 -0.003244 0.030444 1.28369 10.11501 16.29757 -0.026981 0.003244 0.030444 4.73567 13.89396 9.47121 0.024037 -0.006814 -0.015878 4.73567 2.16164 9.47121 0.024037 0.006814 -0.015878 9.55739 6.39159 16.98894 -0.007385 0.011838 -0.009370 9.55739 9.66401 16.98894 -0.007385 -0.011838 -0.009370 6.10671 14.28906 8.86551 0.017678 0.006083 0.006209 6.10671 1.76654 8.86551 0.017678 -0.006083 0.006209 6.61058 2.12181 16.84271 0.023386 0.000350 0.009154 6.61058 13.93379 16.84271 0.023386 -0.000350 0.009154 9.27716 10.19382 9.12585 0.006469 -0.016013 0.004003 9.27716 5.86178 9.12585 0.006469 0.016013 0.004003 5.10894 1.62689 16.72866 0.001679 -0.009777 -0.035656 5.10894 14.42871 16.72866 0.001679 0.009777 -0.035656 1.14918 9.77382 8.82336 0.026619 -0.012493 -0.009271 1.14918 6.28178 8.82336 0.026619 0.012493 -0.009271 9.28816 2.04896 13.88333 0.002762 -0.002278 -0.007663 9.28816 14.00664 13.88333 0.002762 0.002278 -0.007663 7.26164 2.13891 1.71536 -0.018692 0.010011 -0.029339 7.26164 13.91669 1.71536 -0.018692 -0.010011 -0.029339 6.20868 10.05714 11.94592 0.007722 -0.004699 0.003019 6.20868 5.99846 11.94592 0.007722 0.004699 0.003019 0.08482 3.21221 14.85710 0.006086 -0.006613 0.006391 0.08482 12.84339 14.85710 0.006086 0.006613 0.006391 6.85975 3.65846 1.33606 0.058417 -0.055031 0.051635 6.85975 12.39714 1.33606 0.058417 0.055031 0.051635 5.96952 11.28266 11.02112 0.000152 0.008729 -0.005747 5.96952 4.77294 11.02112 0.000152 -0.008729 -0.005747 5.88390 0.00000 3.78621 -0.016947 0.000000 0.002956 1.24344 0.00000 11.89275 -0.005958 0.000000 0.021140 4.69598 8.02780 13.74098 -0.027629 0.000000 0.068980 4.56413 0.00000 4.65799 -0.034734 0.000000 -0.024699 2.68081 0.00000 11.12954 0.062769 0.000000 0.013453 3.34667 8.02780 14.58505 0.013723 0.000000 -0.002686 8.01134 8.02780 1.66857 -0.003909 0.000000 0.001113 4.54922 8.02780 4.09511 -0.010466 0.000000 -0.008060 5.60853 13.05227 4.31063 -0.003914 0.014975 -0.006417 5.60853 3.00333 4.31063 -0.003914 -0.014975 -0.006417 0.08473 0.00000 4.13359 0.011489 0.000000 0.008297 7.10346 0.00000 11.86818 -0.005131 0.000000 0.000634 8.44447 8.02780 14.20066 -0.001747 0.000000 0.017715 3.41380 0.00000 14.11692 0.011649 0.000000 -0.013327 3.51109 0.00000 1.34218 -0.009011 0.000000 0.003582 2.41354 8.02780 11.70376 -0.008102 0.000000 0.008092 4.43719 4.99395 14.19441 -0.007248 -0.003538 0.005379 4.43719 11.06165 14.19441 -0.007248 0.003538 0.005379 2.77970 5.11149 2.00941 -0.003992 0.002128 -0.002174 2.77970 10.94411 2.00941 -0.003992 -0.002128 -0.002174 1.63899 12.86068 12.01701 -0.011846 0.003072 -0.002948 1.63899 3.19492 12.01701 -0.011846 -0.003072 -0.002948 1.28291 8.02780 3.38009 -0.009245 0.000000 0.012064 7.54645 8.02780 4.94763 -0.005498 0.000000 -0.003463 2.80613 14.15472 3.78400 -0.002435 0.002965 0.002748 2.80613 1.90088 3.78400 -0.002435 -0.002965 0.002748 0.21984 0.00000 13.54475 -0.012322 0.000000 -0.003275 6.58506 0.00000 1.89613 -0.004795 0.000000 0.007599 5.66014 8.02780 11.88528 -0.001334 0.000000 0.008406 6.44688 0.00000 14.91374 -0.003788 0.000000 0.007942 0.51947 0.00000 1.03167 -0.002443 0.000000 -0.015970 9.02133 8.02780 10.43789 -0.001866 0.000000 -0.008326 1.55924 6.22152 14.06779 -0.000049 -0.000808 -0.002140 1.55924 9.83408 14.06779 -0.000049 0.000808 -0.002140 5.66623 5.89023 1.35643 -0.008530 0.013629 -0.017173 5.66623 10.16537 1.35643 -0.008530 -0.013629 -0.017173 4.41504 14.25048 11.43311 -0.005184 0.004026 -0.011781 4.41504 1.80512 11.43311 -0.005184 -0.004026 -0.011781 ----------------------------------------------------------------------------------- total drift: -0.033505 0.000000 0.120838 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8052479668 eV energy without entropy= -1366.7688573632 energy(sigma->0) = -1366.78705266 d Force = 0.9681281E-03[ 0.125E-04, 0.192E-02] d Energy = 0.1013251E-02-0.451E-04 d Force = 0.8139058E+02[ 0.814E+02, 0.814E+02] d Ewald = 0.8139058E+02 0.233E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3985566E-02 (-0.2540611E+00) number of electron 1120.0000037 magnetization augmentation part 69.9359494 magnetization free energy = -0.134485502637E+04 energy without entropy= -0.134481769826E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.6276478E-02 (-0.6018145E-02) number of electron 1120.0000036 magnetization augmentation part 69.9760075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6040 0.6040 free energy = -0.134486130285E+04 energy without entropy= -0.134483229203E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6455049E-02 (-0.3674270E-03) number of electron 1120.0000037 magnetization augmentation part 69.8260580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5356 0.9410 0.1302 free energy = -0.134486775790E+04 energy without entropy= -0.134481696808E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.7733124E-02 (-0.1789665E-03) number of electron 1120.0000037 magnetization augmentation part 69.9519144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8226 1.3426 1.0018 0.1235 free energy = -0.134486002478E+04 energy without entropy= -0.134482599613E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3366272E-03 (-0.5484564E-03) number of electron 1120.0000036 magnetization augmentation part 69.9376332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8628 1.9820 1.0117 0.1231 0.3345 free energy = -0.134486036140E+04 energy without entropy= -0.134482318629E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3218831E-03 (-0.4599097E-03) number of electron 1120.0000037 magnetization augmentation part 69.9394177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8669 2.1611 0.8740 0.8740 0.1232 0.3024 free energy = -0.134486003952E+04 energy without entropy= -0.134482338312E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.9678261E-05 (-0.2389586E-04) number of electron 1120.0000037 magnetization augmentation part 69.9394177 magnetization free energy = -0.134486002984E+04 energy without entropy= -0.134482367010E+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 -40.1389 2 -40.0664 3 -39.8746 4 -39.8746 5 -44.3080 6 -44.3080 7 -42.9408 8 -42.9408 9 -42.8746 10 -42.9428 11 -41.4650 12 -41.4650 13 -39.9215 14 -39.9215 15 -42.8193 16 -42.8193 17 -94.9112 18 -94.9112 19 -94.9058 20 -94.9058 21 -99.5660 22 -99.5660 23 -99.1487 24 -99.1487 25 -96.5425 26 -96.5425 27 -98.4020 28 -98.4020 29 -96.2470 30 -96.2470 31 -98.2029 32 -98.2029 33 -74.7460 34 -74.7460 35 -74.7315 36 -74.7315 37 -74.6635 38 -74.6635 39 -74.7934 40 -74.7934 41 -74.8159 42 -74.8159 43 -74.6285 44 -74.6285 45 -74.0788 46 -74.0788 47 -74.0800 48 -74.0800 49 -76.3065 50 -75.9359 51 -75.9359 52 -75.9866 53 -75.9866 54 -78.7053 55 -78.7053 56 -79.0360 57 -79.0360 58 -78.9926 59 -78.9926 60 -79.1967 61 -79.1967 62 -78.7752 63 -78.7752 64 -78.7850 65 -78.7850 66 -79.3885 67 -79.3885 68 -78.6075 69 -78.6075 70 -79.3884 71 -80.2652 72 -80.2652 73 -79.2967 74 -79.2967 75 -79.4995 76 -79.4995 77 -80.0342 78 -80.0342 79 -79.3198 80 -75.7559 81 -75.7559 82 -77.8323 83 -77.8323 84 -75.9887 85 -75.9887 86 -77.9602 87 -77.9602 88 -75.9993 89 -75.9993 90 -77.9743 91 -77.9743 92 -76.1820 93 -76.1820 94 -78.1442 95 -78.1442 96 -75.8736 97 -75.8736 98 -78.0160 99 -78.0160 100 -75.9057 101 -75.9057 102 -77.9065 103 -77.9065 104 -76.3256 105 -76.3256 106 -77.7730 107 -77.7730 108 -75.7297 109 -75.7297 110 -77.4154 111 -77.4154 112 -76.6264 113 -78.5484 114 -78.9456 115 -78.2311 116 -76.2515 117 -76.4965 118 -77.4808 119 -77.4808 120 -80.1941 121 -80.1941 122 -77.6556 123 -77.6556 124 -76.2975 125 -76.2975 126 -78.2093 127 -78.2093 128 -76.7182 129 -76.7182 130 -78.9339 131 -78.9339 132 -77.2068 133 -77.2068 134 -80.5926 135 -80.5926 136 -77.8137 137 -77.8137 138 -79.5855 139 -77.7953 140 -77.2396 141 -40.1323 142 -40.2928 143 -39.4936 144 -39.4936 145 -39.2895 146 -39.2895 147 -39.5453 148 -39.5453 149 -39.2198 150 -39.2198 151 -43.3217 152 -43.1424 153 -43.2340 154 -43.2340 155 -43.4759 156 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-40.0733 234 -38.1014 235 -37.5338 236 -37.1199 237 -40.5215 238 -37.9158 239 -37.0384 240 -37.0384 241 -40.6219 242 -40.6219 243 -37.6372 244 -37.6372 245 -98.6559 246 -98.1971 247 -98.1154 248 -98.1154 249 -96.0831 250 -98.1251 251 -96.4907 252 -95.4411 253 -97.4602 254 -96.2283 255 -95.5103 256 -95.5103 257 -98.1740 258 -98.1740 259 -95.9285 260 -95.9285 E-fermi : -0.6663 XC(G=0): -5.2865 alpha+bet : -4.4302 Fermi energy: -0.6662603722 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7882 2.00000 2 -33.3357 2.00000 3 -33.3356 2.00000 4 -33.2329 2.00000 5 -32.7900 2.00000 6 -32.7629 2.00000 7 -32.6049 2.00000 8 -32.6047 2.00000 9 -30.8210 2.00000 10 -30.6502 2.00000 11 -30.3649 2.00000 12 -30.3648 2.00000 13 -30.2572 2.00000 14 -29.8578 2.00000 15 -29.7740 2.00000 16 -29.7738 2.00000 17 -27.9946 2.00000 18 -27.9876 2.00000 19 -27.4933 2.00000 20 -27.4881 2.00000 21 -26.7878 2.00000 22 -26.7820 2.00000 23 -26.6119 2.00000 24 -26.6065 2.00000 25 -25.1421 2.00000 26 -25.1408 2.00000 27 -24.9280 2.00000 28 -24.9214 2.00000 29 -24.8088 2.00000 30 -24.8053 2.00000 31 -24.7371 2.00000 32 -24.7348 2.00000 33 -24.5928 2.00000 34 -24.5881 2.00000 35 -24.5848 2.00000 36 -24.5817 2.00000 37 -24.2683 2.00000 38 -24.1937 2.00000 39 -24.1822 2.00000 40 -24.1249 2.00000 41 -24.1153 2.00000 42 -24.0972 2.00000 43 -23.9787 2.00000 44 -23.8316 2.00000 45 -23.8060 2.00000 46 -23.7991 2.00000 47 -23.7810 2.00000 48 -23.7322 2.00000 49 -23.6701 2.00000 50 -23.6127 2.00000 51 -23.6007 2.00000 52 -23.5804 2.00000 53 -23.3944 2.00000 54 -23.3448 2.00000 55 -23.2981 2.00000 56 -23.2925 2.00000 57 -23.2924 2.00000 58 -23.2922 2.00000 59 -23.2772 2.00000 60 -23.2707 2.00000 61 -23.1992 2.00000 62 -23.1738 2.00000 63 -23.1684 2.00000 64 -23.0155 2.00000 65 -22.9471 2.00000 66 -22.9284 2.00000 67 -22.6473 2.00000 68 -22.6443 2.00000 69 -22.6363 2.00000 70 -22.6281 2.00000 71 -22.5395 2.00000 72 -22.5358 2.00000 73 -22.4987 2.00000 74 -22.4603 2.00000 75 -22.4348 2.00000 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-0.006585 -0.006450 6.10778 14.28922 8.86474 -0.030080 -0.022341 -0.013186 6.10778 1.76638 8.86474 -0.030080 0.022341 -0.013186 6.61464 2.12302 16.84672 0.014151 -0.000086 0.012018 6.61464 13.93258 16.84672 0.014151 0.000086 0.012018 9.28016 10.19218 9.12708 0.000319 -0.017603 0.009482 9.28016 5.86342 9.12708 0.000319 0.017603 0.009482 5.11328 1.62584 16.72784 0.029501 0.010654 -0.015439 5.11328 14.42976 16.72784 0.029501 -0.010654 -0.015439 1.15183 9.77339 8.82101 0.021646 -0.007150 -0.011689 1.15183 6.28221 8.82101 0.021646 0.007150 -0.011689 9.28826 2.04917 13.88321 0.002006 0.009502 -0.006285 9.28826 14.00643 13.88321 0.002006 -0.009502 -0.006285 7.25737 2.14139 1.71504 -0.009858 0.035325 -0.020195 7.25737 13.91421 1.71504 -0.009858 -0.035325 -0.020195 6.20870 10.05717 11.94592 0.005943 -0.012157 0.000979 6.20870 5.99843 11.94592 0.005943 0.012157 0.000979 0.08513 3.21253 14.85720 0.005787 -0.007648 0.003408 0.08513 12.84307 14.85720 0.005787 0.007648 0.003408 6.85677 3.66118 1.33669 0.053604 -0.043776 0.048860 6.85677 12.39442 1.33669 0.053604 0.043776 0.048860 5.96982 11.28286 11.02083 0.003461 0.004935 0.000994 5.96982 4.77274 11.02083 0.003461 -0.004935 0.000994 5.88146 0.00000 3.78544 0.003778 0.000000 -0.059477 1.24334 0.00000 11.89251 -0.010158 0.000000 0.017591 4.69568 8.02780 13.74320 -0.021740 0.000000 0.058961 4.56246 0.00000 4.65672 -0.038495 0.000000 -0.028502 2.68100 0.00000 11.12948 0.017220 0.000000 0.001480 3.34616 8.02780 14.58588 0.004851 0.000000 -0.001204 8.01077 8.02780 1.66657 -0.003178 0.000000 0.000795 4.54842 8.02780 4.09434 -0.012308 0.000000 -0.008849 5.60603 13.05454 4.31173 0.002034 0.015152 -0.008082 5.60603 3.00106 4.31173 0.002034 -0.015152 -0.008082 0.08236 0.00000 4.13286 0.005871 0.000000 0.004844 7.10352 0.00000 11.86842 -0.006084 0.000000 0.001696 8.44451 8.02780 14.20186 -0.003864 0.000000 0.015251 3.41306 0.00000 14.11720 0.013354 0.000000 -0.013647 3.50955 0.00000 1.34086 -0.010091 0.000000 0.004213 2.41285 8.02780 11.70509 -0.008876 0.000000 0.002283 4.43773 4.99374 14.19520 -0.008613 -0.004752 0.005895 4.43773 11.06186 14.19520 -0.008613 0.004752 0.005895 2.77893 5.10950 2.00854 -0.001724 0.000111 -0.003605 2.77893 10.94610 2.00854 -0.001724 -0.000111 -0.003605 1.63871 12.86143 12.01798 -0.009337 0.001661 -0.006398 1.63871 3.19417 12.01798 -0.009337 -0.001661 -0.006398 1.28315 8.02780 3.37852 -0.009293 0.000000 0.011146 7.54532 8.02780 4.94770 -0.005405 0.000000 -0.005723 2.80418 14.15431 3.78210 -0.002326 0.004170 0.001731 2.80418 1.90129 3.78210 -0.002326 -0.004170 0.001731 0.22079 0.00000 13.54361 -0.016570 0.000000 0.000172 6.58244 0.00000 1.89522 -0.001954 0.000000 0.003236 5.65919 8.02780 11.88607 -0.000954 0.000000 0.011143 6.44620 0.00000 14.91398 -0.003301 0.000000 0.009259 0.51724 0.00000 1.02867 0.000049 0.000000 -0.012964 9.02088 8.02780 10.43704 -0.001846 0.000000 -0.005204 1.55914 6.22146 14.06853 0.002861 -0.000081 -0.000055 1.55914 9.83414 14.06853 0.002861 0.000081 -0.000055 5.66580 5.88804 1.35484 -0.013455 0.016705 -0.020079 5.66580 10.16756 1.35484 -0.013455 -0.016705 -0.020079 4.41529 14.25056 11.43269 -0.006130 0.004588 -0.011311 4.41529 1.80504 11.43269 -0.006130 -0.004588 -0.011311 ----------------------------------------------------------------------------------- total drift: -0.059771 0.000000 0.178493 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8101579882 eV energy without entropy= -1366.7737982433 energy(sigma->0) = -1366.79197812 d Force = 0.4949289E-02[ 0.307E-02, 0.683E-02] d Energy = 0.4910021E-02 0.393E-04 d Force = 0.1206346E+03[ 0.121E+03, 0.121E+03] d Ewald = 0.1206346E+03 0.116E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004910 1 .order -0.004949 -0.006829 -0.003069 (g-gl).g = 0.201E-01 g.g = 0.193E-01 gl.gl = 0.195E-01 g(Force) = 0.193E-01 g(Stress)= 0.000E+00 ortho = 0.507E-04 gamma = 1.03343 trial = 0.35338 opt step = 0.64186 (harmonic = 0.64186) maximal distance =0.01538902 next E = -1366.811450 (d E = -0.00620) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1216771E-02 (-0.1693508E+00) number of electron 1120.0000035 magnetization augmentation part 69.9383388 magnetization free energy = -0.134486125629E+04 energy without entropy= -0.134482411899E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4333799E-02 (-0.4060828E-02) number of electron 1120.0000035 magnetization augmentation part 69.9742191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5677 0.5677 free energy = -0.134486559009E+04 energy without entropy= -0.134483586138E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4166497E-02 (-0.2736726E-03) number of electron 1120.0000035 magnetization augmentation part 69.8491301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5347 0.9393 0.1301 free energy = -0.134486975659E+04 energy without entropy= -0.134482064395E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.5140040E-02 (-0.1274611E-03) number of electron 1120.0000035 magnetization augmentation part 69.9517403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7619 1.1714 0.9902 0.1241 free energy = -0.134486461655E+04 energy without entropy= -0.134483022673E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2449504E-03 (-0.4357561E-03) number of electron 1120.0000035 magnetization augmentation part 69.9406688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8621 1.9917 1.0096 0.1237 0.3235 free energy = -0.134486486150E+04 energy without entropy= -0.134482804170E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.2415877E-03 (-0.3312061E-03) number of electron 1120.0000035 magnetization augmentation part 69.9413690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8755 2.1606 0.8960 0.8960 0.1238 0.3012 free energy = -0.134486461991E+04 energy without entropy= -0.134482807782E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3918991E-05 (-0.1629823E-04) number of electron 1120.0000035 magnetization augmentation part 69.9413690 magnetization free energy = -0.134486461599E+04 energy without entropy= -0.134482834175E+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 -40.1479 2 -40.0682 3 -39.8769 4 -39.8769 5 -44.3051 6 -44.3051 7 -42.9377 8 -42.9377 9 -42.8809 10 -42.9396 11 -41.4719 12 -41.4719 13 -39.9240 14 -39.9240 15 -42.8179 16 -42.8179 17 -94.9127 18 -94.9127 19 -94.9052 20 -94.9052 21 -99.5616 22 -99.5616 23 -99.1426 24 -99.1426 25 -96.5510 26 -96.5510 27 -98.4049 28 -98.4049 29 -96.2506 30 -96.2506 31 -98.2044 32 -98.2044 33 -74.7444 34 -74.7444 35 -74.7381 36 -74.7381 37 -74.6629 38 -74.6629 39 -74.8048 40 -74.8048 41 -74.8180 42 -74.8180 43 -74.6325 44 -74.6325 45 -74.0691 46 -74.0691 47 -74.0730 48 -74.0730 49 -76.3093 50 -75.9393 51 -75.9393 52 -75.9910 53 -75.9910 54 -78.7023 55 -78.7023 56 -79.0305 57 -79.0305 58 -78.9933 59 -78.9933 60 -79.1949 61 -79.1949 62 -78.7697 63 -78.7697 64 -78.7756 65 -78.7756 66 -79.3814 67 -79.3814 68 -78.6043 69 -78.6043 70 -79.3855 71 -80.2678 72 -80.2678 73 -79.2962 74 -79.2962 75 -79.4961 76 -79.4961 77 -80.0352 78 -80.0352 79 -79.3165 80 -75.7573 81 -75.7573 82 -77.8309 83 -77.8309 84 -75.9958 85 -75.9958 86 -77.9602 87 -77.9602 88 -76.0052 89 -76.0052 90 -77.9708 91 -77.9708 92 -76.1925 93 -76.1925 94 -78.1528 95 -78.1528 96 -75.8763 97 -75.8763 98 -78.0142 99 -78.0142 100 -75.9123 101 -75.9123 102 -77.9048 103 -77.9048 104 -76.3343 105 -76.3343 106 -77.7783 107 -77.7783 108 -75.7327 109 -75.7327 110 -77.4266 111 -77.4266 112 -76.6301 113 -78.5466 114 -78.9513 115 -78.2331 116 -76.2584 117 -76.4992 118 -77.4875 119 -77.4875 120 -80.1929 121 -80.1929 122 -77.6614 123 -77.6614 124 -76.3020 125 -76.3020 126 -78.2082 127 -78.2082 128 -76.7236 129 -76.7236 130 -78.9315 131 -78.9315 132 -77.2127 133 -77.2127 134 -80.5894 135 -80.5894 136 -77.8186 137 -77.8186 138 -79.5893 139 -77.7977 140 -77.2466 141 -40.1377 142 -40.2969 143 -39.4953 144 -39.4953 145 -39.2906 146 -39.2906 147 -39.5475 148 -39.5475 149 -39.2296 150 -39.2296 151 -43.3228 152 -43.1383 153 -43.2442 154 -43.2442 155 -43.4866 156 -43.4866 157 -43.0703 158 -43.0703 159 -42.9092 160 -42.9092 161 -43.2247 162 -43.2247 163 -43.2376 164 -43.2376 165 -43.6037 166 -43.6037 167 -42.8539 168 -42.8539 169 -43.1143 170 -43.1990 171 -40.5107 172 -41.5953 173 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-98.1213 251 -96.4936 252 -95.4455 253 -97.4590 254 -96.2305 255 -95.5157 256 -95.5157 257 -98.1706 258 -98.1706 259 -95.9307 260 -95.9307 E-fermi : -0.6638 XC(G=0): -5.2855 alpha+bet : -4.4302 Fermi energy: -0.6637980243 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7874 2.00000 2 -33.3359 2.00000 3 -33.3357 2.00000 4 -33.2308 2.00000 5 -32.7892 2.00000 6 -32.7606 2.00000 7 -32.6030 2.00000 8 -32.6028 2.00000 9 -30.8256 2.00000 10 -30.6552 2.00000 11 -30.3692 2.00000 12 -30.3691 2.00000 13 -30.2640 2.00000 14 -29.8592 2.00000 15 -29.7805 2.00000 16 -29.7803 2.00000 17 -27.9973 2.00000 18 -27.9904 2.00000 19 -27.4931 2.00000 20 -27.4879 2.00000 21 -26.7884 2.00000 22 -26.7825 2.00000 23 -26.6145 2.00000 24 -26.6091 2.00000 25 -25.1391 2.00000 26 -25.1379 2.00000 27 -24.9334 2.00000 28 -24.9267 2.00000 29 -24.8146 2.00000 30 -24.8112 2.00000 31 -24.7385 2.00000 32 -24.7363 2.00000 33 -24.5957 2.00000 34 -24.5909 2.00000 35 -24.5874 2.00000 36 -24.5843 2.00000 37 -24.2775 2.00000 38 -24.1882 2.00000 39 -24.1764 2.00000 40 -24.1246 2.00000 41 -24.1129 2.00000 42 -24.0973 2.00000 43 -23.9748 2.00000 44 -23.8315 2.00000 45 -23.8059 2.00000 46 -23.8020 2.00000 47 -23.7812 2.00000 48 -23.7303 2.00000 49 -23.6688 2.00000 50 -23.6160 2.00000 51 -23.5986 2.00000 52 -23.5785 2.00000 53 -23.3921 2.00000 54 -23.3430 2.00000 55 -23.3004 2.00000 56 -23.2944 2.00000 57 -23.2868 2.00000 58 -23.2863 2.00000 59 -23.2783 2.00000 60 -23.2718 2.00000 61 -23.1986 2.00000 62 -23.1744 2.00000 63 -23.1680 2.00000 64 -23.0132 2.00000 65 -22.9434 2.00000 66 -22.9253 2.00000 67 -22.6488 2.00000 68 -22.6443 2.00000 69 -22.6370 2.00000 70 -22.6300 2.00000 71 -22.5363 2.00000 72 -22.5325 2.00000 73 -22.5040 2.00000 74 -22.4664 2.00000 75 -22.4362 2.00000 76 -22.4258 2.00000 77 -22.3854 2.00000 78 -22.3841 2.00000 79 -22.3410 2.00000 80 -22.3001 2.00000 81 -22.2497 2.00000 82 -22.2458 2.00000 83 -22.2330 2.00000 84 -22.1063 2.00000 85 -22.1025 2.00000 86 -21.9307 2.00000 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0.001134 0.002082 1.28722 11.19008 4.86455 0.021020 -0.003100 0.013194 1.28722 4.86552 4.86455 0.021020 0.003100 0.013194 2.54542 8.02780 1.69370 -0.003812 0.000000 -0.063030 3.86092 8.02780 0.80888 0.042057 0.000000 -0.025100 0.26970 0.00000 15.99014 -0.020693 0.000000 -0.063079 5.48624 8.02780 9.83016 0.000261 0.000000 -0.012650 9.18754 0.00000 17.40522 -0.005300 0.000000 -0.024414 6.39676 8.02780 8.57133 -0.001368 0.000000 0.001673 6.30338 0.00000 6.28379 -0.000489 0.000000 -0.000737 1.10384 0.00000 9.64984 -0.004474 0.000000 0.000884 4.98230 8.02780 16.28618 0.019518 0.000000 0.042634 9.06900 8.02780 19.82440 0.008719 0.000000 0.055571 5.76498 0.00000 7.74568 -0.007480 0.000000 -0.002004 1.61391 0.00000 8.16110 -0.014312 0.000000 0.002616 4.44652 8.02780 17.76349 -0.004313 0.000000 0.011362 0.33513 8.02780 18.52216 -0.012221 0.000000 0.008114 5.63849 2.49291 12.90449 -0.024173 -0.008423 -0.030767 5.63849 13.56269 12.90449 -0.024173 0.008423 -0.030767 1.44921 2.61290 2.60565 0.000697 -0.017420 -0.003944 1.44921 13.44270 2.60565 0.000697 0.017420 -0.003944 0.27807 10.39058 12.78391 0.003887 0.010303 0.007110 0.27807 5.66502 12.78391 0.003887 -0.010303 0.007110 6.43186 1.94647 14.16116 0.000069 -0.026220 0.014702 6.43186 14.10913 14.16116 0.000069 0.026220 0.014702 0.47248 2.12802 1.48159 -0.015742 0.009653 -0.002781 0.47248 13.92758 1.48159 -0.015742 -0.009653 -0.002781 8.93736 9.94426 11.57967 0.001281 -0.002444 0.003228 8.93736 6.11134 11.57967 0.001281 0.002444 0.003228 1.28067 5.94268 16.29883 0.007201 -0.007048 -0.036577 1.28067 10.11292 16.29883 0.007201 0.007048 -0.036577 4.73818 13.89442 9.47138 0.009962 -0.016116 -0.012922 4.73818 2.16118 9.47138 0.009962 0.016116 -0.012922 9.55477 6.38933 16.99352 0.037238 0.001984 -0.004044 9.55477 9.66627 16.99352 0.037238 -0.001984 -0.004044 6.10865 14.28935 8.86410 -0.068837 -0.045414 -0.028855 6.10865 1.76625 8.86410 -0.068837 0.045414 -0.028855 6.61797 2.12400 16.84999 0.006244 -0.000343 0.014958 6.61797 13.93160 16.84999 0.006244 0.000343 0.014958 9.28260 10.19084 9.12809 -0.004689 -0.018934 0.013728 9.28260 5.86476 9.12809 -0.004689 0.018934 0.013728 5.11682 1.62498 16.72717 0.052097 0.027519 0.001420 5.11682 14.43062 16.72717 0.052097 -0.027519 0.001420 1.15400 9.77304 8.81909 0.016748 -0.002868 -0.013838 1.15400 6.28256 8.81909 0.016748 0.002868 -0.013838 9.28834 2.04934 13.88311 0.001190 0.019151 -0.005255 9.28834 14.00626 13.88311 0.001190 -0.019151 -0.005255 7.25388 2.14341 1.71479 -0.003086 0.055940 -0.012623 7.25388 13.91219 1.71479 -0.003086 -0.055940 -0.012623 6.20872 10.05720 11.94592 0.004173 -0.018267 -0.000847 6.20872 5.99840 11.94592 0.004173 0.018267 -0.000847 0.08538 3.21279 14.85728 0.005367 -0.008540 0.000941 0.08538 12.84281 14.85728 0.005367 0.008540 0.000941 6.85434 3.66340 1.33721 0.049658 -0.034677 0.046991 6.85434 12.39220 1.33721 0.049658 0.034677 0.046991 5.97006 11.28302 11.02059 0.005721 0.001827 0.006093 5.97006 4.77258 11.02059 0.005721 -0.001827 0.006093 5.87946 0.00000 3.78482 0.020598 0.000000 -0.111284 1.24325 0.00000 11.89231 -0.013693 0.000000 0.014372 4.69544 8.02780 13.74501 -0.017609 0.000000 0.050901 4.56110 0.00000 4.65568 -0.042189 0.000000 -0.031273 2.68115 0.00000 11.12943 -0.019974 0.000000 -0.008371 3.34574 8.02780 14.58656 -0.002694 0.000000 0.000125 8.01031 8.02780 1.66495 -0.001701 0.000000 0.001922 4.54777 8.02780 4.09371 -0.014979 0.000000 -0.007819 5.60400 13.05640 4.31262 0.004988 0.015489 -0.007527 5.60400 2.99920 4.31262 0.004988 -0.015489 -0.007527 0.08042 0.00000 4.13226 0.000056 0.000000 0.001274 7.10358 0.00000 11.86862 -0.007092 0.000000 0.002190 8.44454 8.02780 14.20285 -0.003710 0.000000 0.012235 3.41246 0.00000 14.11744 0.013182 0.000000 -0.014573 3.50830 0.00000 1.33978 -0.012673 0.000000 0.006614 2.41229 8.02780 11.70618 -0.010663 0.000000 -0.002733 4.43816 4.99356 14.19585 -0.009440 -0.005767 0.007457 4.43816 11.06204 14.19585 -0.009440 0.005767 0.007457 2.77829 5.10787 2.00783 0.001913 -0.000323 -0.003067 2.77829 10.94773 2.00783 0.001913 0.000323 -0.003067 1.63849 12.86205 12.01878 -0.008371 0.002979 -0.008696 1.63849 3.19355 12.01878 -0.008371 -0.002979 -0.008696 1.28336 8.02780 3.37723 -0.009741 0.000000 0.010462 7.54440 8.02780 4.94776 -0.005584 0.000000 -0.007726 2.80259 14.15397 3.78056 -0.002492 0.004944 0.000556 2.80259 1.90163 3.78056 -0.002492 -0.004944 0.000556 0.22157 0.00000 13.54267 -0.020684 0.000000 0.003408 6.58030 0.00000 1.89448 0.000296 0.000000 -0.000164 5.65842 8.02780 11.88671 -0.001531 0.000000 0.014176 6.44564 0.00000 14.91417 -0.003106 0.000000 0.010237 0.51542 0.00000 1.02622 0.000846 0.000000 -0.011920 9.02050 8.02780 10.43634 -0.002261 0.000000 -0.002339 1.55906 6.22141 14.06913 0.004825 0.000562 0.001778 1.55906 9.83419 14.06913 0.004825 -0.000562 0.001778 5.66544 5.88626 1.35354 -0.017637 0.019222 -0.022491 5.66544 10.16934 1.35354 -0.017637 -0.019222 -0.022491 4.41549 14.25062 11.43235 -0.007108 0.005111 -0.010829 4.41549 1.80498 11.43235 -0.007108 -0.005111 -0.010829 ----------------------------------------------------------------------------------- total drift: -0.004245 0.000000 0.247343 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8113837501 eV energy without entropy= -1366.7751095114 energy(sigma->0) = -1366.79324663 d Force = 0.1265639E-02[ 0.256E-04, 0.251E-02] d Energy = 0.1225762E-02 0.399E-04 d Force = 0.9847119E+02[ 0.985E+02, 0.985E+02] d Ewald = 0.9847119E+02 0.514E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4520002E-02 (-0.2471541E+00) number of electron 1120.0000028 magnetization augmentation part 69.9555154 magnetization free energy = -0.134486913991E+04 energy without entropy= -0.134483476401E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7394182E-02 (-0.5929959E-02) number of electron 1120.0000028 magnetization augmentation part 69.8850590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4159 0.4159 free energy = -0.134487653409E+04 energy without entropy= -0.134483112885E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.3991213E-02 (-0.5593702E-03) number of electron 1120.0000028 magnetization augmentation part 70.0261263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5783 0.9999 0.1566 free energy = -0.134488052531E+04 energy without entropy= -0.134486392458E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.6307069E-02 (-0.1842917E-03) number of electron 1120.0000028 magnetization augmentation part 69.9540492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6846 1.1370 0.7566 0.1601 free energy = -0.134487421824E+04 energy without entropy= -0.134483970555E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.2089910E-03 (-0.9748512E-03) number of electron 1120.0000028 magnetization augmentation part 69.9450949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8703 2.0370 0.9842 0.1613 0.2986 free energy = -0.134487442723E+04 energy without entropy= -0.134483809173E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2623719E-03 (-0.3249250E-03) number of electron 1120.0000028 magnetization augmentation part 69.9347774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9040 2.2232 0.9130 0.9130 0.1606 0.3103 free energy = -0.134487416486E+04 energy without entropy= -0.134483600037E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.8491632E-04 (-0.1992896E-04) number of electron 1120.0000028 magnetization augmentation part 69.9347774 magnetization free energy = -0.134487407994E+04 energy without entropy= -0.134483812365E+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 -40.1539 2 -40.0656 3 -39.8735 4 -39.8735 5 -44.3066 6 -44.3066 7 -42.9397 8 -42.9397 9 -42.8762 10 -42.9386 11 -41.4700 12 -41.4700 13 -39.9223 14 -39.9223 15 -42.8216 16 -42.8216 17 -94.9106 18 -94.9106 19 -94.9011 20 -94.9011 21 -99.5569 22 -99.5569 23 -99.1379 24 -99.1379 25 -96.5543 26 -96.5543 27 -98.4003 28 -98.4003 29 -96.2502 30 -96.2502 31 -98.2038 32 -98.2038 33 -74.7396 34 -74.7396 35 -74.7282 36 -74.7282 37 -74.6581 38 -74.6581 39 -74.8089 40 -74.8089 41 -74.8178 42 -74.8178 43 -74.6305 44 -74.6305 45 -74.0726 46 -74.0726 47 -74.0739 48 -74.0739 49 -76.3072 50 -75.9415 51 -75.9415 52 -75.9914 53 -75.9914 54 -78.7063 55 -78.7063 56 -79.0302 57 -79.0302 58 -78.9861 59 -78.9861 60 -79.1888 61 -79.1888 62 -78.7646 63 -78.7646 64 -78.7705 65 -78.7705 66 -79.3820 67 -79.3820 68 -78.5973 69 -78.5973 70 -79.3840 71 -80.2717 72 -80.2717 73 -79.2965 74 -79.2965 75 -79.4943 76 -79.4943 77 -80.0372 78 -80.0372 79 -79.3174 80 -75.7612 81 -75.7612 82 -77.8331 83 -77.8331 84 -75.9989 85 -75.9989 86 -77.9616 87 -77.9616 88 -76.0059 89 -76.0059 90 -77.9730 91 -77.9730 92 -76.1984 93 -76.1984 94 -78.1431 95 -78.1431 96 -75.8747 97 -75.8747 98 -78.0150 99 -78.0150 100 -75.9121 101 -75.9121 102 -77.9148 103 -77.9148 104 -76.3346 105 -76.3346 106 -77.7680 107 -77.7680 108 -75.7261 109 -75.7261 110 -77.4122 111 -77.4122 112 -76.6298 113 -78.5466 114 -78.9481 115 -78.2302 116 -76.2640 117 -76.4991 118 -77.4836 119 -77.4836 120 -80.1958 121 -80.1958 122 -77.6618 123 -77.6618 124 -76.3015 125 -76.3015 126 -78.2089 127 -78.2089 128 -76.7242 129 -76.7242 130 -78.9298 131 -78.9298 132 -77.2118 133 -77.2118 134 -80.5955 135 -80.5955 136 -77.8174 137 -77.8174 138 -79.5867 139 -77.7939 140 -77.2477 141 -40.1286 142 -40.2902 143 -39.5002 144 -39.5002 145 -39.2947 146 -39.2947 147 -39.5486 148 -39.5486 149 -39.2198 150 -39.2198 151 -43.3276 152 -43.1386 153 -43.2473 154 -43.2473 155 -43.4927 156 -43.4927 157 -43.0677 158 -43.0677 159 -42.9018 160 -42.9018 161 -43.2176 162 -43.2176 163 -43.2380 164 -43.2380 165 -43.6055 166 -43.6055 167 -42.8493 168 -42.8493 169 -43.1279 170 -43.1934 171 -40.5019 172 -41.6019 173 -40.4724 174 -42.5928 175 -42.4920 176 -40.7468 177 -39.8762 178 -40.3059 179 -42.8678 180 -42.5656 181 -40.2132 182 -40.3943 183 -40.8645 184 -40.8645 185 -43.1706 186 -43.1706 187 -40.5964 188 -40.5964 189 -40.7736 190 -40.7736 191 -43.3125 192 -43.3125 193 -41.3603 194 -41.3603 195 -40.0013 196 -40.0013 197 -41.1969 198 -41.1969 199 -39.8844 200 -39.8844 201 -41.8252 202 -41.8252 203 -40.5100 204 -40.5100 205 -42.5112 206 -42.5112 207 -40.4103 208 -40.4103 209 -42.2230 210 -42.2230 211 -40.8261 212 -40.8261 213 -43.7525 214 -43.7525 215 -41.2566 216 -41.2566 217 -40.0628 218 -40.0628 219 -44.1523 220 -44.1523 221 -41.4824 222 -41.4824 223 -42.8986 224 -40.9614 225 -40.9990 226 -43.4451 227 -41.4236 228 -40.9629 229 -41.0884 230 -40.0311 231 -39.8658 232 -39.8658 233 -40.0753 234 -38.1016 235 -37.5414 236 -37.1165 237 -40.5203 238 -37.9179 239 -37.0440 240 -37.0440 241 -40.6238 242 -40.6238 243 -37.6386 244 -37.6386 245 -98.6506 246 -98.1945 247 -98.1149 248 -98.1149 249 -96.0881 250 -98.1236 251 -96.4890 252 -95.4454 253 -97.4615 254 -96.2302 255 -95.5159 256 -95.5159 257 -98.1706 258 -98.1706 259 -95.9270 260 -95.9270 E-fermi : -0.6635 XC(G=0): -5.2846 alpha+bet : -4.4302 Fermi energy: -0.6635251047 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7890 2.00000 2 -33.3375 2.00000 3 -33.3373 2.00000 4 -33.2318 2.00000 5 -32.7917 2.00000 6 -32.7588 2.00000 7 -32.6027 2.00000 8 -32.6026 2.00000 9 -30.8211 2.00000 10 -30.6523 2.00000 11 -30.3662 2.00000 12 -30.3662 2.00000 13 -30.2650 2.00000 14 -29.8546 2.00000 15 -29.7795 2.00000 16 -29.7793 2.00000 17 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0.001887 -0.001464 -0.005145 2.58043 2.38199 6.36272 0.001887 0.001464 -0.005145 1.23565 14.33791 6.85370 -0.004321 -0.011404 -0.005324 1.23565 1.71769 6.85370 -0.004321 0.011404 -0.005324 7.84925 10.34827 7.04508 -0.001873 0.014856 0.025408 7.84925 5.70733 7.04508 -0.001873 -0.014856 0.025408 6.44033 9.67633 6.76341 0.038922 0.003302 -0.015771 6.44033 6.37927 6.76341 0.038922 -0.003302 -0.015771 0.75301 10.05456 3.91666 -0.007216 -0.004512 -0.004994 0.75301 6.00104 3.91666 -0.007216 0.004512 -0.004994 1.28696 11.18897 4.86270 0.016383 0.005471 0.001385 1.28696 4.86663 4.86270 0.016383 -0.005471 0.001385 2.54541 8.02780 1.69068 -0.018625 0.000000 -0.017531 3.85950 8.02780 0.80416 0.013850 0.000000 -0.023401 0.26976 0.00000 15.99077 -0.010379 0.000000 -0.026885 5.48659 8.02780 9.83015 -0.001108 0.000000 0.013080 9.18864 0.00000 17.40645 -0.014601 0.000000 -0.019398 6.39700 8.02780 8.57194 -0.010164 0.000000 0.001213 6.30269 0.00000 6.28329 0.000306 0.000000 0.003951 1.10287 0.00000 9.64903 -0.010238 0.000000 -0.029246 4.98182 8.02780 16.28894 0.012893 0.000000 0.028650 9.06853 8.02780 19.82639 0.013205 0.000000 -0.011407 5.76367 0.00000 7.74479 -0.006956 0.000000 0.000291 1.61448 0.00000 8.16048 -0.013839 0.000000 -0.001309 4.44567 8.02780 17.76598 -0.006700 0.000000 0.011492 0.33575 8.02780 18.52280 -0.011155 0.000000 0.013628 5.63822 2.49255 12.90534 -0.009148 -0.000769 -0.020982 5.63822 13.56305 12.90534 -0.009148 0.000769 -0.020982 1.44676 2.61198 2.60299 0.004001 -0.016463 0.003039 1.44676 13.44362 2.60299 0.004001 0.016463 0.003039 0.27790 10.39031 12.78551 0.009779 0.009031 0.008909 0.27790 5.66529 12.78551 0.009779 -0.009031 0.008909 6.43232 1.94659 14.16201 0.000125 -0.011058 0.005134 6.43232 14.10901 14.16201 0.000125 0.011058 0.005134 0.46989 2.12626 1.48031 -0.018483 0.010428 -0.005269 0.46989 13.92934 1.48031 -0.018483 -0.010428 -0.005269 8.93797 9.94416 11.58088 -0.000807 -0.009166 -0.002938 8.93797 6.11144 11.58088 -0.000807 0.009166 -0.002938 1.27917 5.94369 16.29897 0.000871 -0.007444 -0.021435 1.27917 10.11191 16.29897 0.000871 0.007444 -0.021435 4.73965 13.89443 9.47128 -0.003408 -0.016481 0.006173 4.73965 2.16117 9.47128 -0.003408 0.016481 0.006173 9.55392 6.38816 16.99589 0.031002 0.009549 -0.003858 9.55392 9.66744 16.99589 0.031002 -0.009549 -0.003858 6.10868 14.28883 8.86293 -0.037560 -0.030592 -0.020933 6.10868 1.76677 8.86293 -0.037560 0.030592 -0.020933 6.62198 2.12516 16.85407 0.013405 -0.000725 0.010081 6.62198 13.93044 16.85407 0.013405 0.000725 0.010081 9.28541 10.18898 9.12948 0.003031 -0.020060 0.007797 9.28541 5.86662 9.12948 0.003031 0.020060 0.007797 5.12176 1.62437 16.72640 0.052308 0.023172 -0.003981 5.12176 14.43123 16.72640 0.052308 -0.023172 -0.003981 1.15680 9.77258 8.81662 0.009766 0.003245 -0.015514 1.15680 6.28302 8.81662 0.009766 -0.003245 -0.015514 9.28845 2.04983 13.88292 0.002644 -0.001890 -0.005039 9.28845 14.00577 13.88292 0.002644 0.001890 -0.005039 7.24972 2.14662 1.71430 -0.004265 0.031108 -0.017542 7.24972 13.90898 1.71430 -0.004265 -0.031108 -0.017542 6.20881 10.05696 11.94591 0.003345 -0.010626 -0.002818 6.20881 5.99864 11.94591 0.003345 0.010626 -0.002818 0.08576 3.21297 14.85738 0.008670 -0.011600 0.003245 0.08576 12.84263 14.85738 0.008670 0.011600 0.003245 6.85219 3.66551 1.33851 0.005375 0.011546 0.001054 6.85219 12.39009 1.33851 0.005375 -0.011546 0.001054 5.97042 11.28323 11.02040 0.009390 -0.000698 0.016210 5.97042 4.77237 11.02040 0.009390 0.000698 0.016210 5.87740 0.00000 3.78245 0.002261 0.000000 -0.043074 1.24295 0.00000 11.89229 -0.001451 0.000000 -0.022717 4.69489 8.02780 13.74789 0.003938 0.000000 -0.006413 4.55888 0.00000 4.65400 -0.033989 0.000000 -0.024398 2.68104 0.00000 11.12924 -0.028919 0.000000 -0.017430 3.34521 8.02780 14.58736 -0.012200 0.000000 -0.000864 8.00974 8.02780 1.66306 0.001534 0.000000 0.002447 4.54679 8.02780 4.09286 -0.015339 0.000000 -0.006831 5.60167 13.05881 4.31356 0.008443 0.015521 -0.005219 5.60167 2.99679 4.31356 0.008443 -0.015521 -0.005219 0.07813 0.00000 4.13157 0.000418 0.000000 -0.003364 7.10353 0.00000 11.86889 -0.006409 0.000000 -0.000045 8.44452 8.02780 14.20418 -0.002188 0.000000 0.009988 3.41195 0.00000 14.11750 0.015783 0.000000 -0.015623 3.50663 0.00000 1.33861 -0.015389 0.000000 0.005660 2.41147 8.02780 11.70743 -0.010433 0.000000 -0.004293 4.43854 4.99327 14.19672 -0.012953 -0.005273 0.003940 4.43854 11.06233 14.19672 -0.012953 0.005273 0.003940 2.77758 5.10595 2.00695 0.006405 0.004188 -0.000312 2.77758 10.94965 2.00695 0.006405 -0.004188 -0.000312 1.63810 12.86281 12.01958 -0.006289 0.002345 -0.007962 1.63810 3.19279 12.01958 -0.006289 -0.002345 -0.007962 1.28345 8.02780 3.37588 -0.011352 0.000000 0.011326 7.54322 8.02780 4.94772 -0.005668 0.000000 -0.011885 2.80067 14.15365 3.77874 -0.002896 0.005455 -0.001152 2.80067 1.90195 3.77874 -0.002896 -0.005455 -0.001152 0.22218 0.00000 13.54162 -0.020938 0.000000 0.003285 6.57778 0.00000 1.89360 0.000069 0.000000 0.004022 5.65749 8.02780 11.88768 0.001388 0.000000 0.013568 6.44494 0.00000 14.91455 -0.002240 0.000000 0.009311 0.51328 0.00000 1.02315 0.002427 0.000000 -0.008794 9.02003 8.02780 10.43548 -0.002354 0.000000 -0.001664 1.55904 6.22136 14.06987 0.005756 0.000961 0.005514 1.55904 9.83424 14.06987 0.005756 -0.000961 0.005514 5.66477 5.88443 1.35168 -0.018943 0.022312 -0.021893 5.66477 10.17117 1.35168 -0.018943 -0.022312 -0.021893 4.41563 14.25076 11.43178 -0.006464 0.004581 -0.007974 4.41563 1.80484 11.43178 -0.006464 -0.004581 -0.007974 ----------------------------------------------------------------------------------- total drift: -0.068093 0.000000 0.293204 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8161083370 eV energy without entropy= -1366.7801520447 energy(sigma->0) = -1366.79813019 d Force = 0.4664484E-02[ 0.264E-02, 0.669E-02] d Energy = 0.4724587E-02-0.601E-04 d Force = 0.1163546E+03[ 0.116E+03, 0.116E+03] d Ewald = 0.1163546E+03 0.655E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004725 1 .order -0.004664 -0.006688 -0.002641 (g-gl).g = 0.216E-01 g.g = 0.219E-01 gl.gl = 0.193E-01 g(Force) = 0.219E-01 g(Stress)= 0.000E+00 ortho = 0.889E-04 gamma = 1.12013 trial = 0.30380 opt step = 0.50205 (harmonic = 0.50205) maximal distance =0.01435619 next E = -1366.816910 (d E = -0.00553) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1823622E-02 (-0.1053929E+00) number of electron 1120.0000023 magnetization augmentation part 69.9538897 magnetization free energy = -0.134487598848E+04 energy without entropy= -0.134484097174E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2917698E-02 (-0.2548864E-02) number of electron 1120.0000023 magnetization augmentation part 69.9156840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4979 0.4979 free energy = -0.134487890618E+04 energy without entropy= -0.134483747008E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2517289E-02 (-0.2327540E-03) number of electron 1120.0000023 magnetization augmentation part 70.0100278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5781 1.0025 0.1537 free energy = -0.134488142347E+04 energy without entropy= -0.134485950091E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.3291707E-02 (-0.8527490E-04) number of electron 1120.0000023 magnetization augmentation part 69.9495445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6952 1.1566 0.7757 0.1534 free energy = -0.134487813176E+04 energy without entropy= -0.134484233189E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1722054E-03 (-0.4503181E-03) number of electron 1120.0000023 magnetization augmentation part 69.9475726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8800 2.0803 0.9902 0.1544 0.2954 free energy = -0.134487830397E+04 energy without entropy= -0.134484209180E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.1654897E-03 (-0.1676354E-03) number of electron 1120.0000023 magnetization augmentation part 69.9446102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9020 2.2476 0.9020 0.9020 0.1540 0.3045 free energy = -0.134487813848E+04 energy without entropy= -0.134484141407E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.8367395E-05 (-0.7827970E-05) number of electron 1120.0000023 magnetization augmentation part 69.9446102 magnetization free energy = -0.134487813011E+04 energy without entropy= -0.134484207836E+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 -40.1573 2 -40.0631 3 -39.8703 4 -39.8703 5 -44.3081 6 -44.3081 7 -42.9409 8 -42.9409 9 -42.8719 10 -42.9378 11 -41.4673 12 -41.4673 13 -39.9204 14 -39.9204 15 -42.8236 16 -42.8236 17 -94.9091 18 -94.9091 19 -94.8995 20 -94.8995 21 -99.5538 22 -99.5538 23 -99.1350 24 -99.1350 25 -96.5553 26 -96.5553 27 -98.3966 28 -98.3966 29 -96.2486 30 -96.2486 31 -98.2028 32 -98.2028 33 -74.7356 34 -74.7356 35 -74.7226 36 -74.7226 37 -74.6545 38 -74.6545 39 -74.8116 40 -74.8116 41 -74.8187 42 -74.8187 43 -74.6292 44 -74.6292 45 -74.0746 46 -74.0746 47 -74.0749 48 -74.0749 49 -76.3050 50 -75.9423 51 -75.9423 52 -75.9910 53 -75.9910 54 -78.7089 55 -78.7089 56 -79.0299 57 -79.0299 58 -78.9813 59 -78.9813 60 -79.1846 61 -79.1846 62 -78.7613 63 -78.7613 64 -78.7673 65 -78.7673 66 -79.3825 67 -79.3825 68 -78.5929 69 -78.5929 70 -79.3830 71 -80.2746 72 -80.2746 73 -79.2967 74 -79.2967 75 -79.4929 76 -79.4929 77 -80.0388 78 -80.0388 79 -79.3184 80 -75.7622 81 -75.7622 82 -77.8340 83 -77.8340 84 -75.9999 85 -75.9999 86 -77.9617 87 -77.9617 88 -76.0052 89 -76.0052 90 -77.9736 91 -77.9736 92 -76.2013 93 -76.2013 94 -78.1359 95 -78.1359 96 -75.8724 97 -75.8724 98 -78.0150 99 -78.0150 100 -75.9108 101 -75.9108 102 -77.9206 103 -77.9206 104 -76.3336 105 -76.3336 106 -77.7603 107 -77.7603 108 -75.7207 109 -75.7207 110 -77.4023 111 -77.4023 112 -76.6288 113 -78.5462 114 -78.9453 115 -78.2275 116 -76.2669 117 -76.4984 118 -77.4796 119 -77.4796 120 -80.1982 121 -80.1982 122 -77.6609 123 -77.6609 124 -76.3005 125 -76.3005 126 -78.2085 127 -78.2085 128 -76.7234 129 -76.7234 130 -78.9283 131 -78.9283 132 -77.2098 133 -77.2098 134 -80.6000 135 -80.6000 136 -77.8155 137 -77.8155 138 -79.5852 139 -77.7901 140 -77.2473 141 -40.1217 142 -40.2849 143 -39.5028 144 -39.5028 145 -39.2966 146 -39.2966 147 -39.5489 148 -39.5489 149 -39.2124 150 -39.2124 151 -43.3309 152 -43.1388 153 -43.2497 154 -43.2497 155 -43.4969 156 -43.4969 157 -43.0660 158 -43.0660 159 -42.8968 160 -42.8968 161 -43.2129 162 -43.2129 163 -43.2378 164 -43.2378 165 -43.6068 166 -43.6068 167 -42.8461 168 -42.8461 169 -43.1373 170 -43.1900 171 -40.4950 172 -41.6060 173 -40.4732 174 -42.5902 175 -42.4901 176 -40.7369 177 -39.8809 178 -40.2958 179 -42.8659 180 -42.5640 181 -40.2170 182 -40.3938 183 -40.8572 184 -40.8572 185 -43.1745 186 -43.1745 187 -40.5961 188 -40.5961 189 -40.7669 190 -40.7669 191 -43.3137 192 -43.3137 193 -41.3615 194 -41.3615 195 -39.9970 196 -39.9970 197 -41.1998 198 -41.1998 199 -39.8851 200 -39.8851 201 -41.8290 202 -41.8290 203 -40.5096 204 -40.5096 205 -42.5079 206 -42.5079 207 -40.4121 208 -40.4121 209 -42.2188 210 -42.2188 211 -40.8287 212 -40.8287 213 -43.7629 214 -43.7629 215 -41.2527 216 -41.2527 217 -40.0614 218 -40.0614 219 -44.1676 220 -44.1676 221 -41.4803 222 -41.4803 223 -42.8829 224 -40.9489 225 -41.0092 226 -43.4427 227 -41.4177 228 -40.9641 229 -41.0899 230 -40.0299 231 -39.8659 232 -39.8659 233 -40.0775 234 -38.0967 235 -37.5410 236 -37.1120 237 -40.5217 238 -37.9148 239 -37.0420 240 -37.0420 241 -40.6252 242 -40.6252 243 -37.6354 244 -37.6354 245 -98.6485 246 -98.1950 247 -98.1159 248 -98.1159 249 -96.0865 250 -98.1255 251 -96.4851 252 -95.4438 253 -97.4640 254 -96.2292 255 -95.5149 256 -95.5149 257 -98.1710 258 -98.1710 259 -95.9232 260 -95.9232 E-fermi : -0.6634 XC(G=0): -5.2843 alpha+bet : -4.4302 Fermi energy: -0.6634133125 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7904 2.00000 2 -33.3388 2.00000 3 -33.3387 2.00000 4 -33.2332 2.00000 5 -32.7938 2.00000 6 -32.7575 2.00000 7 -32.6029 2.00000 8 -32.6027 2.00000 9 -30.8163 2.00000 10 -30.6491 2.00000 11 -30.3629 2.00000 12 -30.3629 2.00000 13 -30.2646 2.00000 14 -29.8502 2.00000 15 -29.7775 2.00000 16 -29.7773 2.00000 17 -28.0063 2.00000 18 -27.9995 2.00000 19 -27.5001 2.00000 20 -27.4950 2.00000 21 -26.7827 2.00000 22 -26.7769 2.00000 23 -26.6143 2.00000 24 -26.6088 2.00000 25 -25.1654 2.00000 26 -25.1642 2.00000 27 -24.9301 2.00000 28 -24.9233 2.00000 29 -24.8240 2.00000 30 -24.8206 2.00000 31 -24.7455 2.00000 32 -24.7433 2.00000 33 -24.5908 2.00000 34 -24.5877 2.00000 35 -24.5876 2.00000 36 -24.5828 2.00000 37 -24.2611 2.00000 38 -24.1824 2.00000 39 -24.1707 2.00000 40 -24.1194 2.00000 41 -24.1123 2.00000 42 -24.0907 2.00000 43 -23.9801 2.00000 44 -23.8316 2.00000 45 -23.8063 2.00000 46 -23.8007 2.00000 47 -23.7836 2.00000 48 -23.7341 2.00000 49 -23.6726 2.00000 50 -23.6133 2.00000 51 -23.5930 2.00000 52 -23.5731 2.00000 53 -23.3962 2.00000 54 -23.3495 2.00000 55 -23.3044 2.00000 56 -23.2982 2.00000 57 -23.2921 2.00000 58 -23.2894 2.00000 59 -23.2878 2.00000 60 -23.2815 2.00000 61 -23.1964 2.00000 62 -23.1679 2.00000 63 -23.1658 2.00000 64 -23.0008 2.00000 65 -22.9508 2.00000 66 -22.9317 2.00000 67 -22.6521 2.00000 68 -22.6480 2.00000 69 -22.6299 2.00000 70 -22.6225 2.00000 71 -22.5428 2.00000 72 -22.5399 2.00000 73 -22.4911 2.00000 74 -22.4536 2.00000 75 -22.4331 2.00000 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0.026824 6.44600 9.67631 6.76029 0.040610 0.003415 -0.015842 6.44600 6.37929 6.76029 0.040610 -0.003415 -0.015842 0.75233 10.05507 3.91530 -0.009543 -0.006949 -0.009504 0.75233 6.00053 3.91530 -0.009543 0.006949 -0.009504 1.28679 11.18825 4.86149 0.012728 0.011273 -0.006146 1.28679 4.86735 4.86149 0.012728 -0.011273 -0.006146 2.54539 8.02780 1.68871 -0.028668 0.000000 0.012669 3.85857 8.02780 0.80108 -0.005100 0.000000 -0.022057 0.26979 0.00000 15.99118 -0.004131 0.000000 -0.003614 5.48682 8.02780 9.83015 -0.002465 0.000000 0.030396 9.18935 0.00000 17.40726 -0.021001 0.000000 -0.015989 6.39715 8.02780 8.57234 -0.016248 0.000000 0.001185 6.30224 0.00000 6.28296 0.000317 0.000000 0.007045 1.10223 0.00000 9.64850 -0.014051 0.000000 -0.047963 4.98151 8.02780 16.29074 0.008016 0.000000 0.019211 9.06822 8.02780 19.82769 0.015917 0.000000 -0.054610 5.76281 0.00000 7.74420 -0.007160 0.000000 0.002020 1.61486 0.00000 8.16007 -0.013716 0.000000 -0.003675 4.44511 8.02780 17.76761 -0.008816 0.000000 0.011854 0.33615 8.02780 18.52322 -0.011061 0.000000 0.017238 5.63805 2.49231 12.90589 0.000066 0.004162 -0.014442 5.63805 13.56329 12.90589 0.000066 -0.004162 -0.014442 1.44517 2.61138 2.60125 0.006104 -0.015816 0.007723 1.44517 13.44422 2.60125 0.006104 0.015816 0.007723 0.27779 10.39014 12.78655 0.013379 0.008100 0.010472 0.27779 5.66546 12.78655 0.013379 -0.008100 0.010472 6.43262 1.94667 14.16257 -0.000243 -0.001170 -0.000847 6.43262 14.10893 14.16257 -0.000243 0.001170 -0.000847 0.46820 2.12511 1.47948 -0.020519 0.011491 -0.006731 0.46820 13.93049 1.47948 -0.020519 -0.011491 -0.006731 8.93837 9.94409 11.58167 -0.002509 -0.013450 -0.006512 8.93837 6.11151 11.58167 -0.002509 0.013450 -0.006512 1.27820 5.94435 16.29905 -0.003607 -0.007835 -0.011589 1.27820 10.11125 16.29905 -0.003607 0.007835 -0.011589 4.74062 13.89444 9.47121 -0.012680 -0.016548 0.019165 4.74062 2.16116 9.47121 -0.012680 0.016548 0.019165 9.55337 6.38740 16.99743 0.026689 0.014351 -0.003609 9.55337 9.66820 16.99743 0.026689 -0.014351 -0.003609 6.10870 14.28850 8.86216 -0.017575 -0.020797 -0.015547 6.10870 1.76710 8.86216 -0.017575 0.020797 -0.015547 6.62459 2.12591 16.85673 0.016781 -0.001326 0.007592 6.62459 13.92969 16.85673 0.016781 0.001326 0.007592 9.28725 10.18776 9.13039 0.007758 -0.020884 0.004118 9.28725 5.86784 9.13039 0.007758 0.020884 0.004118 5.12498 1.62398 16.72589 0.052160 0.020511 -0.007212 5.12498 14.43162 16.72589 0.052160 -0.020511 -0.007212 1.15863 9.77228 8.81502 0.004513 0.007380 -0.016331 1.15863 6.28332 8.81502 0.004513 -0.007380 -0.016331 9.28853 2.05015 13.88279 0.003130 -0.015675 -0.004667 9.28853 14.00545 13.88279 0.003130 0.015675 -0.004667 7.24700 2.14871 1.71398 -0.005968 0.014421 -0.020884 7.24700 13.90689 1.71398 -0.005968 -0.014421 -0.020884 6.20886 10.05681 11.94590 0.002352 -0.005660 -0.003778 6.20886 5.99879 11.94590 0.002352 0.005660 -0.003778 0.08601 3.21309 14.85745 0.010274 -0.013631 0.004866 0.08601 12.84251 14.85745 0.010274 0.013631 0.004866 6.85079 3.66689 1.33936 -0.024850 0.042402 -0.029781 6.85079 12.38871 1.33936 -0.024850 -0.042402 -0.029781 5.97066 11.28337 11.02027 0.011349 -0.002259 0.023108 5.97066 4.77223 11.02027 0.011349 0.002259 0.023108 5.87606 0.00000 3.78091 -0.010050 0.000000 0.000812 1.24276 0.00000 11.89228 0.005929 0.000000 -0.046486 4.69453 8.02780 13.74977 0.017455 0.000000 -0.042941 4.55743 0.00000 4.65291 -0.028483 0.000000 -0.019207 2.68097 0.00000 11.12913 -0.035284 0.000000 -0.023110 3.34486 8.02780 14.58789 -0.019186 0.000000 -0.001691 8.00937 8.02780 1.66182 0.002030 0.000000 0.002494 4.54614 8.02780 4.09230 -0.018184 0.000000 -0.006774 5.60015 13.06039 4.31418 0.015711 0.009238 -0.005931 5.60015 2.99521 4.31418 0.015711 -0.009238 -0.005931 0.07664 0.00000 4.13112 0.001343 0.000000 -0.004737 7.10351 0.00000 11.86907 -0.006559 0.000000 -0.000496 8.44451 8.02780 14.20506 -0.004959 0.000000 0.008200 3.41161 0.00000 14.11754 0.015997 0.000000 -0.017410 3.50554 0.00000 1.33784 -0.018177 0.000000 0.005232 2.41094 8.02780 11.70824 -0.010074 0.000000 -0.005974 4.43879 4.99308 14.19729 -0.014028 -0.005514 0.002834 4.43879 11.06252 14.19729 -0.014028 0.005514 0.002834 2.77711 5.10469 2.00638 0.007788 0.006976 -0.000389 2.77711 10.95091 2.00638 0.007788 -0.006976 -0.000389 1.63784 12.86331 12.02011 -0.005681 0.003511 -0.007306 1.63784 3.19229 12.02011 -0.005681 -0.003511 -0.007306 1.28352 8.02780 3.37499 -0.012827 0.000000 0.012388 7.54246 8.02780 4.94770 -0.006311 0.000000 -0.013908 2.79942 14.15343 3.77755 -0.003889 0.005785 -0.001983 2.79942 1.90217 3.77755 -0.003889 -0.005785 -0.001983 0.22258 0.00000 13.54094 -0.021646 0.000000 0.004522 6.57613 0.00000 1.89303 -0.000893 0.000000 0.006340 5.65688 8.02780 11.88831 0.002102 0.000000 0.015053 6.44449 0.00000 14.91480 -0.002421 0.000000 0.010015 0.51189 0.00000 1.02116 0.001974 0.000000 -0.008384 9.01972 8.02780 10.43492 -0.003045 0.000000 -0.000891 1.55902 6.22132 14.07035 0.005862 0.001328 0.009140 1.55902 9.83428 14.07035 0.005862 -0.001328 0.009140 5.66433 5.88324 1.35046 -0.020264 0.024059 -0.021851 5.66433 10.17236 1.35046 -0.020264 -0.024059 -0.021851 4.41572 14.25086 11.43141 -0.006626 0.004241 -0.005356 4.41572 1.80474 11.43141 -0.006626 -0.004241 -0.005356 ----------------------------------------------------------------------------------- total drift: 0.010694 0.000000 0.271169 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8170454542 eV energy without entropy= -1366.7809937039 energy(sigma->0) = -1366.79901958 d Force = 0.8770908E-03[ 0.309E-04, 0.172E-02] d Energy = 0.9371172E-03-0.600E-04 d Force = 0.7591519E+02[ 0.759E+02, 0.759E+02] d Ewald = 0.7591519E+02 0.338E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4399031E-02 (-0.1879981E+00) number of electron 1120.0000017 magnetization augmentation part 69.9435572 magnetization free energy = -0.134488253751E+04 energy without entropy= -0.134484563550E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4874052E-02 (-0.4587824E-02) number of electron 1120.0000018 magnetization augmentation part 69.9819462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6022 0.6022 free energy = -0.134488741156E+04 energy without entropy= -0.134485822941E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5791612E-02 (-0.2723647E-03) number of electron 1120.0000017 magnetization augmentation part 69.8397814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5425 0.9543 0.1306 free energy = -0.134489320317E+04 energy without entropy= -0.134484304251E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.6900871E-02 (-0.1269441E-03) number of electron 1120.0000018 magnetization augmentation part 69.9584463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9899 1.8652 0.9811 0.1235 free energy = -0.134488630230E+04 energy without entropy= -0.134485245110E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.5545476E-04 (-0.9819998E-04) number of electron 1120.0000018 magnetization augmentation part 69.9584463 magnetization free energy = -0.134488635776E+04 energy without entropy= -0.134484959443E+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 -40.1509 2 -40.0623 3 -39.8689 4 -39.8689 5 -44.3071 6 -44.3071 7 -42.9414 8 -42.9414 9 -42.8685 10 -42.9372 11 -41.4669 12 -41.4669 13 -39.9250 14 -39.9250 15 -42.8187 16 -42.8187 17 -94.9064 18 -94.9064 19 -94.9007 20 -94.9007 21 -99.5544 22 -99.5544 23 -99.1342 24 -99.1342 25 -96.5546 26 -96.5546 27 -98.3915 28 -98.3915 29 -96.2498 30 -96.2498 31 -98.2017 32 -98.2017 33 -74.7460 34 -74.7460 35 -74.7221 36 -74.7221 37 -74.6644 38 -74.6644 39 -74.8000 40 -74.8000 41 -74.8249 42 -74.8249 43 -74.6290 44 -74.6290 45 -74.0706 46 -74.0706 47 -74.0715 48 -74.0715 49 -76.3032 50 -75.9433 51 -75.9433 52 -75.9980 53 -75.9980 54 -78.7038 55 -78.7038 56 -79.0270 57 -79.0270 58 -78.9777 59 -78.9777 60 -79.1836 61 -79.1836 62 -78.7586 63 -78.7586 64 -78.7707 65 -78.7707 66 -79.3857 67 -79.3857 68 -78.5893 69 -78.5893 70 -79.3822 71 -80.2741 72 -80.2741 73 -79.2980 74 -79.2980 75 -79.4895 76 -79.4895 77 -80.0381 78 -80.0381 79 -79.3166 80 -75.7662 81 -75.7662 82 -77.8311 83 -77.8311 84 -76.0020 85 -76.0020 86 -77.9531 87 -77.9531 88 -76.0093 89 -76.0093 90 -77.9716 91 -77.9716 92 -76.1943 93 -76.1943 94 -78.1291 95 -78.1291 96 -75.8673 97 -75.8673 98 -78.0160 99 -78.0160 100 -75.9115 101 -75.9115 102 -77.9127 103 -77.9127 104 -76.3348 105 -76.3348 106 -77.7611 107 -77.7611 108 -75.7239 109 -75.7239 110 -77.4082 111 -77.4082 112 -76.6304 113 -78.5435 114 -78.9429 115 -78.2295 116 -76.2654 117 -76.4966 118 -77.4789 119 -77.4789 120 -80.1981 121 -80.1981 122 -77.6612 123 -77.6612 124 -76.2997 125 -76.2997 126 -78.2063 127 -78.2063 128 -76.7247 129 -76.7247 130 -78.9260 131 -78.9260 132 -77.2103 133 -77.2103 134 -80.6036 135 -80.6036 136 -77.8145 137 -77.8145 138 -79.5816 139 -77.7866 140 -77.2433 141 -40.1217 142 -40.2824 143 -39.4982 144 -39.4982 145 -39.3090 146 -39.3090 147 -39.5445 148 -39.5445 149 -39.2191 150 -39.2191 151 -43.3202 152 -43.1448 153 -43.2398 154 -43.2398 155 -43.4893 156 -43.4893 157 -43.0629 158 -43.0629 159 -42.9001 160 -42.9001 161 -43.2161 162 -43.2161 163 -43.2345 164 -43.2345 165 -43.6099 166 -43.6099 167 -42.8455 168 -42.8455 169 -43.1439 170 -43.1867 171 -40.4935 172 -41.6013 173 -40.4705 174 -42.5925 175 -42.4899 176 -40.7457 177 -39.8916 178 -40.2967 179 -42.8608 180 -42.5667 181 -40.2128 182 -40.3910 183 -40.8465 184 -40.8465 185 -43.1738 186 -43.1738 187 -40.5912 188 -40.5912 189 -40.7619 190 -40.7619 191 -43.3145 192 -43.3145 193 -41.3622 194 -41.3622 195 -39.9864 196 -39.9864 197 -41.1997 198 -41.1997 199 -39.8892 200 -39.8892 201 -41.8415 202 -41.8415 203 -40.5103 204 -40.5103 205 -42.5023 206 -42.5023 207 -40.4279 208 -40.4279 209 -42.2185 210 -42.2185 211 -40.8314 212 -40.8314 213 -43.7863 214 -43.7863 215 -41.2500 216 -41.2500 217 -40.0625 218 -40.0625 219 -44.1569 220 -44.1569 221 -41.4819 222 -41.4819 223 -42.8570 224 -40.9487 225 -41.0000 226 -43.4352 227 -41.4237 228 -40.9626 229 -41.0918 230 -40.0292 231 -39.8644 232 -39.8644 233 -40.0798 234 -38.0956 235 -37.5401 236 -37.1127 237 -40.5219 238 -37.9164 239 -37.0427 240 -37.0427 241 -40.6263 242 -40.6263 243 -37.6363 244 -37.6363 245 -98.6467 246 -98.1986 247 -98.1172 248 -98.1172 249 -96.0869 250 -98.1244 251 -96.4858 252 -95.4459 253 -97.4648 254 -96.2293 255 -95.5179 256 -95.5179 257 -98.1741 258 -98.1741 259 -95.9228 260 -95.9228 E-fermi : -0.6630 XC(G=0): -5.2866 alpha+bet : -4.4302 Fermi energy: -0.6629998229 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7923 2.00000 2 -33.3399 2.00000 3 -33.3397 2.00000 4 -33.2335 2.00000 5 -32.7960 2.00000 6 -32.7568 2.00000 7 -32.6014 2.00000 8 -32.6012 2.00000 9 -30.8151 2.00000 10 -30.6507 2.00000 11 -30.3638 2.00000 12 -30.3637 2.00000 13 -30.2638 2.00000 14 -29.8509 2.00000 15 -29.7782 2.00000 16 -29.7780 2.00000 17 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2.58226 13.67329 6.36368 -0.012245 0.001962 0.017914 2.58226 2.38231 6.36368 -0.012245 -0.001962 0.017914 1.23670 14.33789 6.85294 0.000714 -0.015053 -0.000025 1.23670 1.71771 6.85294 0.000714 0.015053 -0.000025 7.85676 10.35514 7.05162 0.026742 0.013668 0.015732 7.85676 5.70046 7.05162 0.026742 -0.013668 0.015732 6.45414 9.67633 6.75592 0.046233 0.008795 -0.009836 6.45414 6.37927 6.75592 0.046233 -0.008795 -0.009836 0.75127 10.05564 3.91336 -0.010383 -0.018767 -0.011593 0.75127 5.99996 3.91336 -0.010383 0.018767 -0.011593 1.28678 11.18748 4.85980 0.007832 0.015807 -0.011428 1.28678 4.86812 4.85980 0.007832 -0.015807 -0.011428 2.54490 8.02780 1.68632 -0.031934 0.000000 0.037151 3.85727 8.02780 0.79666 -0.020938 0.000000 -0.016059 0.26978 0.00000 15.99166 0.002379 0.000000 0.008667 5.48708 8.02780 9.83064 -0.003767 0.000000 0.018118 9.18995 0.00000 17.40806 -0.002487 0.000000 -0.023305 6.39709 8.02780 8.57288 0.005171 0.000000 -0.006329 6.30166 0.00000 6.28264 -0.001437 0.000000 0.004481 1.10117 0.00000 9.64700 -0.004587 0.000000 -0.033080 4.98123 8.02780 16.29343 -0.007483 0.000000 -0.021454 9.06808 8.02780 19.82849 0.017955 0.000000 -0.041538 5.76156 0.00000 7.74347 0.003485 0.000000 -0.000988 1.61512 0.00000 8.15947 -0.008741 0.000000 -0.004142 4.44424 8.02780 17.76995 0.007903 0.000000 -0.000316 0.33650 8.02780 18.52405 -0.018303 0.000000 0.022257 5.63781 2.49207 12.90638 0.026048 0.016371 0.007599 5.63781 13.56353 12.90638 0.026048 -0.016371 0.007599 1.44316 2.61033 2.59909 0.001039 -0.011640 0.006867 1.44316 13.44527 2.59909 0.001039 0.011640 0.006867 0.27787 10.39005 12.78810 0.004638 0.013281 0.000952 0.27787 5.66555 12.78810 0.004638 -0.013281 0.000952 6.43301 1.94675 14.16330 0.000875 0.012100 -0.007683 6.43301 14.10885 14.16330 0.000875 -0.012100 -0.007683 0.46563 2.12378 1.47826 -0.023543 0.007460 -0.010388 0.46563 13.93182 1.47826 -0.023543 -0.007460 -0.010388 8.93886 9.94378 11.58260 -0.003691 -0.013969 -0.007812 8.93886 6.11182 11.58260 -0.003691 0.013969 -0.007812 1.27685 5.94508 16.29898 -0.017680 -0.008466 0.024244 1.27685 10.11052 16.29898 -0.017680 0.008466 0.024244 4.74168 13.89417 9.47145 -0.015522 -0.015927 0.023712 4.74168 2.16143 9.47145 -0.015522 0.015927 0.023712 9.55309 6.38663 16.99941 0.004474 0.025791 -0.004122 9.55309 9.66897 16.99941 0.004474 -0.025791 -0.004122 6.10842 14.28771 8.86089 0.026860 0.003786 -0.000902 6.10842 1.76789 8.86089 0.026860 -0.003786 -0.000902 6.62832 2.12688 16.86036 0.015234 -0.000965 0.008428 6.62832 13.92872 16.86036 0.015234 0.000965 0.008428 9.28980 10.18582 9.13166 0.015810 -0.021364 -0.002411 9.28980 5.86978 9.13166 0.015810 0.021364 -0.002411 5.13010 1.62379 16.72511 0.026226 -0.003979 -0.032938 5.13010 14.43181 16.72511 0.026226 0.003979 -0.032938 1.16111 9.77201 8.81263 0.010069 0.003128 -0.009567 1.16111 6.28359 8.81263 0.010069 -0.003128 -0.009567 9.28867 2.05030 13.88255 0.003287 -0.021685 -0.002153 9.28867 14.00530 13.88255 0.003287 0.021685 -0.002153 7.24332 2.15171 1.71322 -0.010968 -0.050742 -0.031685 7.24332 13.90389 1.71322 -0.010968 0.050742 -0.031685 6.20897 10.05651 11.94583 0.002272 0.002261 -0.004713 6.20897 5.99909 11.94583 0.002272 -0.002261 -0.004713 0.08650 3.21302 14.85762 0.013202 -0.014955 0.010443 0.08650 12.84258 14.85762 0.013202 0.014955 0.010443 6.84854 3.66941 1.33998 -0.002068 0.022850 -0.002165 6.84854 12.38619 1.33998 -0.002068 -0.022850 -0.002165 5.97116 11.28352 11.02049 0.005977 0.000355 0.009356 5.97116 4.77208 11.02049 0.005977 -0.000355 0.009356 5.87413 0.00000 3.77889 -0.027517 0.000000 0.069271 1.24260 0.00000 11.89149 0.006238 0.000000 -0.042306 4.69435 8.02780 13.75154 0.007940 0.000000 -0.016299 4.55505 0.00000 4.65115 -0.012040 0.000000 -0.009447 2.68029 0.00000 11.12859 -0.005689 0.000000 -0.018293 3.34409 8.02780 14.58855 -0.023158 0.000000 0.002314 8.00891 8.02780 1.66024 0.002399 0.000000 0.004551 4.54500 8.02780 4.09145 -0.020527 0.000000 -0.002343 5.59841 13.06262 4.31489 0.017021 0.008190 -0.002947 5.59841 2.99298 4.31489 0.017021 -0.008190 -0.002947 0.07469 0.00000 4.13045 0.003999 0.000000 0.001357 7.10336 0.00000 11.86929 -0.006828 0.000000 -0.001532 8.44441 8.02780 14.20634 -0.007472 0.000000 0.012404 3.41144 0.00000 14.11730 0.014903 0.000000 -0.014669 3.50381 0.00000 1.33692 -0.018314 0.000000 0.005754 2.41007 8.02780 11.70922 -0.007120 0.000000 -0.010655 4.43888 4.99274 14.19809 -0.012747 -0.003741 0.003709 4.43888 11.06286 14.19809 -0.012747 0.003741 0.003709 2.77662 5.10316 2.00561 0.007515 0.005804 -0.000870 2.77662 10.95244 2.00561 0.007515 -0.005804 -0.000870 1.63741 12.86403 12.02069 -0.006124 0.002487 -0.008556 1.63741 3.19157 12.02069 -0.006124 -0.002487 -0.008556 1.28339 8.02780 3.37403 -0.013538 0.000000 0.013017 7.54134 8.02780 4.94743 -0.006495 0.000000 -0.017038 2.79771 14.15325 3.77596 -0.004216 0.005649 -0.002024 2.79771 1.90235 3.77596 -0.004216 -0.005649 -0.002024 0.22275 0.00000 13.54011 -0.023029 0.000000 0.008263 6.57395 0.00000 1.89238 -0.003489 0.000000 0.011004 5.65611 8.02780 11.88939 0.002227 0.000000 0.015463 6.44384 0.00000 14.91530 -0.002455 0.000000 0.009588 0.51009 0.00000 1.01838 0.003379 0.000000 -0.004780 9.01926 8.02780 10.43417 -0.003306 0.000000 0.001046 1.55910 6.22130 14.07114 0.004746 0.000679 0.012349 1.55910 9.83430 14.07114 0.004746 -0.000679 0.012349 5.66341 5.88207 1.34850 -0.017131 0.023992 -0.018177 5.66341 10.17353 1.34850 -0.017131 -0.023992 -0.018177 4.41573 14.25105 11.43083 -0.005018 0.002503 0.000180 4.41573 1.80455 11.43083 -0.005018 -0.002503 0.000180 ----------------------------------------------------------------------------------- total drift: -0.003405 0.000000 0.105546 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8214451088 eV energy without entropy= -1366.7846817838 energy(sigma->0) = -1366.80306345 d Force = 0.4177172E-02[ 0.244E-02, 0.592E-02] d Energy = 0.4399655E-02-0.222E-03 d Force = 0.1078475E+03[ 0.108E+03, 0.108E+03] d Ewald = 0.1078475E+03 0.806E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004400 1 .order -0.004177 -0.005917 -0.002437 (g-gl).g = 0.167E-01 g.g = 0.171E-01 gl.gl = 0.219E-01 g(Force) = 0.171E-01 g(Stress)= 0.000E+00 ortho = 0.156E-03 gamma = 0.76050 trial = 0.34345 opt step = 0.58404 (harmonic = 0.58404) maximal distance =0.01384512 next E = -1366.822076 (d E = -0.00503) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2034363E-02 (-0.9242226E-01) number of electron 1120.0000013 magnetization augmentation part 69.9431658 magnetization free energy = -0.134488833666E+04 energy without entropy= -0.134485142074E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2648140E-02 (-0.2392788E-02) number of electron 1120.0000013 magnetization augmentation part 69.9767561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5170 0.5170 free energy = -0.134489098480E+04 energy without entropy= -0.134486086264E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2466128E-02 (-0.2149494E-03) number of electron 1120.0000013 magnetization augmentation part 69.8732920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5453 0.9583 0.1323 free energy = -0.134489345093E+04 energy without entropy= -0.134484629258E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.3225527E-02 (-0.8910131E-04) number of electron 1120.0000013 magnetization augmentation part 69.9553060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6799 1.1254 0.7883 0.1258 free energy = -0.134489022540E+04 energy without entropy= -0.134485577794E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1068876E-03 (-0.2819359E-03) number of electron 1120.0000013 magnetization augmentation part 69.9478698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8462 1.9671 0.9742 0.1258 0.3176 free energy = -0.134489033229E+04 energy without entropy= -0.134485437030E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.1185545E-03 (-0.1625411E-03) number of electron 1120.0000013 magnetization augmentation part 69.9455340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9023 2.2375 0.9213 0.9213 0.1259 0.3058 free energy = -0.134489021374E+04 energy without entropy= -0.134485381424E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5046168E-06 (-0.7689659E-05) number of electron 1120.0000013 magnetization augmentation part 69.9455340 magnetization free energy = -0.134489021424E+04 energy without entropy= -0.134485407224E+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 -40.1475 2 -40.0646 3 -39.8702 4 -39.8702 5 -44.3042 6 -44.3042 7 -42.9407 8 -42.9407 9 -42.8642 10 -42.9353 11 -41.4678 12 -41.4678 13 -39.9321 14 -39.9321 15 -42.8128 16 -42.8128 17 -94.9076 18 -94.9076 19 -94.9045 20 -94.9045 21 -99.5515 22 -99.5515 23 -99.1307 24 -99.1307 25 -96.5570 26 -96.5570 27 -98.3874 28 -98.3874 29 -96.2528 30 -96.2528 31 -98.2005 32 -98.2005 33 -74.7503 34 -74.7503 35 -74.7246 36 -74.7246 37 -74.6692 38 -74.6692 39 -74.7954 40 -74.7954 41 -74.8305 42 -74.8305 43 -74.6301 44 -74.6301 45 -74.0694 46 -74.0694 47 -74.0653 48 -74.0653 49 -76.3014 50 -75.9479 51 -75.9479 52 -76.0073 53 -76.0073 54 -78.6973 55 -78.6973 56 -79.0231 57 -79.0231 58 -78.9731 59 -78.9731 60 -79.1800 61 -79.1800 62 -78.7533 63 -78.7533 64 -78.7715 65 -78.7715 66 -79.3863 67 -79.3863 68 -78.5865 69 -78.5865 70 -79.3805 71 -80.2726 72 -80.2726 73 -79.2984 74 -79.2984 75 -79.4821 76 -79.4821 77 -80.0381 78 -80.0381 79 -79.3173 80 -75.7662 81 -75.7662 82 -77.8278 83 -77.8278 84 -76.0106 85 -76.0106 86 -77.9484 87 -77.9484 88 -76.0126 89 -76.0126 90 -77.9666 91 -77.9666 92 -76.1937 93 -76.1937 94 -78.1226 95 -78.1226 96 -75.8734 97 -75.8734 98 -78.0173 99 -78.0173 100 -75.9128 101 -75.9128 102 -77.9048 103 -77.9048 104 -76.3330 105 -76.3330 106 -77.7600 107 -77.7600 108 -75.7292 109 -75.7292 110 -77.4127 111 -77.4127 112 -76.6361 113 -78.5394 114 -78.9377 115 -78.2312 116 -76.2668 117 -76.4967 118 -77.4790 119 -77.4790 120 -80.1973 121 -80.1973 122 -77.6618 123 -77.6618 124 -76.3028 125 -76.3028 126 -78.2049 127 -78.2049 128 -76.7296 129 -76.7296 130 -78.9231 131 -78.9231 132 -77.2127 133 -77.2127 134 -80.6055 135 -80.6055 136 -77.8148 137 -77.8148 138 -79.5761 139 -77.7852 140 -77.2434 141 -40.1225 142 -40.2814 143 -39.4975 144 -39.4975 145 -39.3209 146 -39.3209 147 -39.5463 148 -39.5463 149 -39.2287 150 -39.2287 151 -43.3114 152 -43.1479 153 -43.2311 154 -43.2311 155 -43.4820 156 -43.4820 157 -43.0598 158 -43.0598 159 -42.9014 160 -42.9014 161 -43.2148 162 -43.2148 163 -43.2282 164 -43.2282 165 -43.6102 166 -43.6102 167 -42.8428 168 -42.8428 169 -43.1472 170 -43.1830 171 -40.4961 172 -41.5967 173 -40.4725 174 -42.5922 175 -42.4873 176 -40.7512 177 -39.9002 178 -40.2993 179 -42.8547 180 -42.5678 181 -40.2113 182 -40.3902 183 -40.8394 184 -40.8394 185 -43.1708 186 -43.1708 187 -40.5893 188 -40.5893 189 -40.7602 190 -40.7602 191 -43.3136 192 -43.3136 193 -41.3636 194 -41.3636 195 -39.9816 196 -39.9816 197 -41.1985 198 -41.1985 199 -39.8950 200 -39.8950 201 -41.8487 202 -41.8487 203 -40.5136 204 -40.5136 205 -42.4972 206 -42.4972 207 -40.4411 208 -40.4411 209 -42.2176 210 -42.2176 211 -40.8353 212 -40.8353 213 -43.8010 214 -43.8010 215 -41.2486 216 -41.2486 217 -40.0659 218 -40.0659 219 -44.1479 220 -44.1479 221 -41.4834 222 -41.4834 223 -42.8362 224 -40.9492 225 -40.9942 226 -43.4276 227 -41.4282 228 -40.9638 229 -41.0914 230 -40.0266 231 -39.8611 232 -39.8611 233 -40.0803 234 -38.0952 235 -37.5412 236 -37.1149 237 -40.5201 238 -37.9194 239 -37.0454 240 -37.0454 241 -40.6250 242 -40.6250 243 -37.6384 244 -37.6384 245 -98.6435 246 -98.1989 247 -98.1166 248 -98.1166 249 -96.0890 250 -98.1221 251 -96.4867 252 -95.4492 253 -97.4637 254 -96.2299 255 -95.5223 256 -95.5223 257 -98.1749 258 -98.1749 259 -95.9227 260 -95.9227 E-fermi : -0.6626 XC(G=0): -5.2848 alpha+bet : -4.4302 Fermi energy: -0.6626496818 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7918 2.00000 2 -33.3385 2.00000 3 -33.3384 2.00000 4 -33.2317 2.00000 5 -32.7965 2.00000 6 -32.7542 2.00000 7 -32.5981 2.00000 8 -32.5979 2.00000 9 -30.8146 2.00000 10 -30.6537 2.00000 11 -30.3659 2.00000 12 -30.3658 2.00000 13 -30.2649 2.00000 14 -29.8531 2.00000 15 -29.7809 2.00000 16 -29.7807 2.00000 17 -27.9953 2.00000 18 -27.9885 2.00000 19 -27.4886 2.00000 20 -27.4834 2.00000 21 -26.7775 2.00000 22 -26.7717 2.00000 23 -26.6125 2.00000 24 -26.6070 2.00000 25 -25.1746 2.00000 26 -25.1734 2.00000 27 -24.9349 2.00000 28 -24.9282 2.00000 29 -24.8166 2.00000 30 -24.8133 2.00000 31 -24.7426 2.00000 32 -24.7403 2.00000 33 -24.5898 2.00000 34 -24.5887 2.00000 35 -24.5856 2.00000 36 -24.5849 2.00000 37 -24.2383 2.00000 38 -24.1756 2.00000 39 -24.1640 2.00000 40 -24.1159 2.00000 41 -24.1077 2.00000 42 -24.0880 2.00000 43 -23.9792 2.00000 44 -23.8218 2.00000 45 -23.7987 2.00000 46 -23.7899 2.00000 47 -23.7713 2.00000 48 -23.7325 2.00000 49 -23.6721 2.00000 50 -23.6065 2.00000 51 -23.5874 2.00000 52 -23.5671 2.00000 53 -23.3874 2.00000 54 -23.3387 2.00000 55 -23.3087 2.00000 56 -23.3022 2.00000 57 -23.2870 2.00000 58 -23.2853 2.00000 59 -23.2851 2.00000 60 -23.2811 2.00000 61 -23.1898 2.00000 62 -23.1573 2.00000 63 -23.1573 2.00000 64 -23.0066 2.00000 65 -22.9562 2.00000 66 -22.9361 2.00000 67 -22.6442 2.00000 68 -22.6427 2.00000 69 -22.6277 2.00000 70 -22.6189 2.00000 71 -22.5337 2.00000 72 -22.5307 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0.008121 -0.006430 6.20905 5.99930 11.94578 0.002029 -0.008121 -0.006430 0.08685 3.21297 14.85774 0.015031 -0.015897 0.012941 0.08685 12.84263 14.85774 0.015031 0.015897 0.012941 6.84696 3.67117 1.34042 0.014315 0.007858 0.018800 6.84696 12.38443 1.34042 0.014315 -0.007858 0.018800 5.97152 11.28362 11.02065 0.001997 0.002205 -0.001466 5.97152 4.77198 11.02065 0.001997 -0.002205 -0.001466 5.87277 0.00000 3.77747 -0.039915 0.000000 0.116065 1.24249 0.00000 11.89094 0.006440 0.000000 -0.040935 4.69422 8.02780 13.75277 0.001751 0.000000 0.000900 4.55338 0.00000 4.64991 -0.000651 0.000000 -0.003487 2.67982 0.00000 11.12821 0.014907 0.000000 -0.015878 3.34355 8.02780 14.58901 -0.026731 0.000000 0.003941 8.00859 8.02780 1.65913 0.000566 0.000000 0.003882 4.54419 8.02780 4.09085 -0.019252 0.000000 -0.002624 5.59719 13.06418 4.31539 0.017890 0.007581 -0.001132 5.59719 2.99142 4.31539 0.017890 -0.007581 -0.001132 0.07333 0.00000 4.12998 0.005422 0.000000 -0.001270 7.10326 0.00000 11.86945 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0.00000 1.01644 0.002324 0.000000 -0.005178 9.01894 8.02780 10.43364 -0.003385 0.000000 0.003547 1.55915 6.22128 14.07169 0.003949 -0.000122 0.012165 1.55915 9.83432 14.07169 0.003949 0.000122 0.012165 5.66277 5.88125 1.34713 -0.014954 0.023774 -0.016711 5.66277 10.17435 1.34713 -0.014954 -0.023774 -0.016711 4.41574 14.25119 11.43043 -0.003942 0.001008 0.004871 4.41574 1.80441 11.43043 -0.003942 -0.001008 0.004871 ----------------------------------------------------------------------------------- total drift: 0.059242 0.000000 0.217849 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8226017521 eV energy without entropy= -1366.7864597478 energy(sigma->0) = -1366.80453075 d Force = 0.1027938E-02[ 0.348E-03, 0.171E-02] d Energy = 0.1156643E-02-0.129E-03 d Force = 0.7554056E+02[ 0.755E+02, 0.755E+02] d Ewald = 0.7554056E+02 0.368E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4778030E-02 (-0.1868970E+00) number of electron 1120.0000006 magnetization augmentation part 69.9389915 magnetization free energy = -0.134489499177E+04 energy without entropy= -0.134485788476E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.5246564E-02 (-0.4802234E-02) number of electron 1120.0000006 magnetization augmentation part 69.9861695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4159 0.4159 free energy = -0.134490023833E+04 energy without entropy= -0.134487262290E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1647901E-02 (-0.2820011E-03) number of electron 1120.0000006 magnetization augmentation part 69.8720008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4815 0.8232 0.1398 free energy = -0.134490188623E+04 energy without entropy= -0.134485480561E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3082439E-02 (-0.1989701E-03) number of electron 1120.0000006 magnetization augmentation part 69.9587064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6819 0.9584 0.9584 0.1289 free energy = -0.134489880379E+04 energy without entropy= -0.134486561281E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1280385E-03 (-0.5529923E-03) number of electron 1120.0000006 magnetization augmentation part 69.9445753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8491 1.9580 0.9701 0.3398 0.1287 free energy = -0.134489893183E+04 energy without entropy= -0.134486285127E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2555891E-03 (-0.4212596E-03) number of electron 1120.0000006 magnetization augmentation part 69.9404727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9033 2.3011 0.8871 0.8871 0.1288 0.3120 free energy = -0.134489867624E+04 energy without entropy= -0.134486193322E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1346107E-04 (-0.2715576E-04) number of electron 1120.0000006 magnetization augmentation part 69.9404727 magnetization free energy = -0.134489866278E+04 energy without entropy= -0.134486245687E+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 -40.1476 2 -40.0596 3 -39.8674 4 -39.8674 5 -44.3016 6 -44.3016 7 -42.9409 8 -42.9409 9 -42.8710 10 -42.9324 11 -41.4685 12 -41.4685 13 -39.9312 14 -39.9312 15 -42.8119 16 -42.8119 17 -94.9096 18 -94.9096 19 -94.9036 20 -94.9036 21 -99.5560 22 -99.5560 23 -99.1313 24 -99.1313 25 -96.5556 26 -96.5556 27 -98.3894 28 -98.3894 29 -96.2512 30 -96.2512 31 -98.1995 32 -98.1995 33 -74.7474 34 -74.7474 35 -74.7316 36 -74.7316 37 -74.6662 38 -74.6662 39 -74.7940 40 -74.7940 41 -74.8241 42 -74.8241 43 -74.6277 44 -74.6277 45 -74.0694 46 -74.0694 47 -74.0687 48 -74.0687 49 -76.2967 50 -75.9483 51 -75.9483 52 -76.0145 53 -76.0145 54 -78.6950 55 -78.6950 56 -79.0274 57 -79.0274 58 -78.9788 59 -78.9788 60 -79.1841 61 -79.1841 62 -78.7506 63 -78.7506 64 -78.7688 65 -78.7688 66 -79.3840 67 -79.3840 68 -78.5899 69 -78.5899 70 -79.3786 71 -80.2739 72 -80.2739 73 -79.3021 74 -79.3021 75 -79.4797 76 -79.4797 77 -80.0376 78 -80.0376 79 -79.3140 80 -75.7575 81 -75.7575 82 -77.8252 83 -77.8252 84 -76.0089 85 -76.0089 86 -77.9529 87 -77.9529 88 -76.0078 89 -76.0078 90 -77.9593 91 -77.9593 92 -76.1953 93 -76.1953 94 -78.1347 95 -78.1347 96 -75.8739 97 -75.8739 98 -78.0151 99 -78.0151 100 -75.9126 101 -75.9126 102 -77.9023 103 -77.9023 104 -76.3354 105 -76.3354 106 -77.7575 107 -77.7575 108 -75.7324 109 -75.7324 110 -77.4151 111 -77.4151 112 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-40.7655 190 -40.7655 191 -43.3125 192 -43.3125 193 -41.3617 194 -41.3617 195 -39.9874 196 -39.9874 197 -41.1953 198 -41.1953 199 -39.8884 200 -39.8884 201 -41.8432 202 -41.8432 203 -40.5159 204 -40.5159 205 -42.4976 206 -42.4976 207 -40.4369 208 -40.4369 209 -42.2152 210 -42.2152 211 -40.8290 212 -40.8290 213 -43.7922 214 -43.7922 215 -41.2528 216 -41.2528 217 -40.0640 218 -40.0640 219 -44.1424 220 -44.1424 221 -41.4827 222 -41.4827 223 -42.8545 224 -40.9622 225 -40.9866 226 -43.4303 227 -41.4272 228 -40.9560 229 -41.0922 230 -40.0265 231 -39.8609 232 -39.8609 233 -40.0828 234 -38.0968 235 -37.5427 236 -37.1178 237 -40.5198 238 -37.9203 239 -37.0451 240 -37.0451 241 -40.6252 242 -40.6252 243 -37.6393 244 -37.6393 245 -98.6443 246 -98.2013 247 -98.1183 248 -98.1183 249 -96.0891 250 -98.1216 251 -96.4861 252 -95.4508 253 -97.4641 254 -96.2316 255 -95.5231 256 -95.5231 257 -98.1741 258 -98.1741 259 -95.9234 260 -95.9234 E-fermi : -0.6627 XC(G=0): -5.2827 alpha+bet : -4.4302 Fermi energy: 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0.000000 0.017068 0.82339 8.02780 7.51065 -0.006880 0.000000 -0.019042 6.91164 10.46718 2.76908 0.036884 0.017860 0.000792 6.91164 5.58842 2.76908 0.036884 -0.017860 0.000792 7.74960 9.84975 4.01138 0.004273 0.013193 -0.007888 7.74960 6.20585 4.01138 0.004273 -0.013193 -0.007888 2.58367 13.67303 6.36503 -0.006810 -0.000313 0.009651 2.58367 2.38257 6.36503 -0.006810 0.000313 0.009651 1.23771 14.33747 6.85220 -0.014329 -0.003600 -0.007363 1.23771 1.71813 6.85220 -0.014329 0.003600 -0.007363 7.86446 10.36197 7.05820 0.029731 0.012433 0.012437 7.86446 5.69363 7.05820 0.029731 -0.012433 0.012437 6.46836 9.67658 6.74858 0.039181 -0.003494 -0.021468 6.46836 6.37902 6.74858 0.039181 0.003494 -0.021468 0.74934 10.05620 3.90994 -0.008575 -0.020666 -0.010455 0.74934 5.99940 3.90994 -0.008575 0.020666 -0.010455 1.28681 11.18649 4.85675 0.011507 0.021159 0.001055 1.28681 4.86911 4.85675 0.011507 -0.021159 0.001055 2.54359 8.02780 1.68313 -0.010803 0.000000 -0.002241 3.85459 8.02780 0.78915 0.004787 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0.002642 0.014102 -0.008264 6.43368 14.10840 14.16430 0.002642 -0.014102 -0.008264 0.46100 2.12167 1.47607 -0.025299 0.004329 -0.014436 0.46100 13.93393 1.47607 -0.025299 -0.004329 -0.014436 8.93959 9.94306 11.58400 -0.002104 -0.006021 -0.004279 8.93959 6.11254 11.58400 -0.002104 0.006021 -0.004279 1.27422 5.94617 16.29956 -0.009604 -0.013438 0.023398 1.27422 10.10943 16.29956 -0.009604 0.013438 0.023398 4.74318 13.89350 9.47220 -0.016438 -0.015720 0.021405 4.74318 2.16210 9.47220 -0.016438 0.015720 0.021405 9.55245 6.38585 17.00261 0.006649 0.024762 0.002904 9.55245 9.66975 17.00261 0.006649 -0.024762 0.002904 6.10883 14.28672 8.85892 0.027495 0.008882 -0.000670 6.10883 1.76888 8.85892 0.027495 -0.008882 -0.000670 6.63468 2.12848 16.86650 0.029762 0.002581 0.002853 6.63468 13.92712 16.86650 0.029762 -0.002581 0.002853 9.29432 10.18229 9.13364 0.016363 -0.023595 -0.000445 9.29432 5.87331 9.13364 0.016363 0.023595 -0.000445 5.13868 1.62318 16.72306 0.025432 -0.007117 -0.034393 5.13868 14.43242 16.72306 0.025432 0.007117 -0.034393 1.16542 9.77156 8.80858 0.017695 -0.001687 -0.001825 1.16542 6.28404 8.80858 0.017695 0.001687 -0.001825 9.28896 2.05019 13.88212 0.001050 -0.002321 0.001139 9.28896 14.00541 13.88212 0.001050 0.002321 0.001139 7.23702 2.15530 1.71138 -0.003875 -0.059107 -0.024590 7.23702 13.90030 1.71138 -0.003875 0.059107 -0.024590 6.20919 10.05613 11.94561 -0.000316 -0.005668 -0.005640 6.20919 5.99947 11.94561 -0.000316 0.005668 -0.005640 0.08754 3.21267 14.85809 0.012611 -0.015320 0.010266 0.08754 12.84293 14.85809 0.012611 0.015320 0.010266 6.84501 3.67369 1.34129 0.019623 0.007748 0.027207 6.84501 12.38191 1.34129 0.019623 -0.007748 0.027207 5.97202 11.28379 11.02084 0.004880 -0.001112 0.006364 5.97202 4.77181 11.02084 0.004880 0.001112 0.006364 5.87034 0.00000 3.77723 -0.022396 0.000000 0.069503 1.24243 0.00000 11.88959 -0.007620 0.000000 -0.004799 4.69407 8.02780 13.75447 -0.004755 0.000000 0.020477 4.55110 0.00000 4.64818 0.007687 0.000000 -0.002577 2.67939 0.00000 11.12747 0.012221 0.000000 -0.012745 3.34242 8.02780 14.58970 -0.006804 0.000000 0.008429 8.00816 8.02780 1.65767 -0.003184 0.000000 0.002566 4.54282 8.02780 4.09001 -0.020593 0.000000 -0.004203 5.59578 13.06642 4.31606 0.016268 0.004635 -0.000481 5.59578 2.98918 4.31606 0.016268 -0.004635 -0.000481 0.07155 0.00000 4.12933 0.010255 0.000000 -0.002834 7.10303 0.00000 11.86959 -0.005713 0.000000 -0.004564 8.44414 8.02780 14.20865 -0.005930 0.000000 0.010615 3.41136 0.00000 14.11669 0.014333 0.000000 -0.014849 3.50068 0.00000 1.33540 -0.017923 0.000000 -0.001932 2.40853 8.02780 11.71062 -0.007286 0.000000 -0.017982 4.43885 4.99213 14.19944 -0.012910 -0.001695 0.004787 4.43885 11.06347 14.19944 -0.012910 0.001695 0.004787 2.77591 5.10068 2.00434 0.006401 0.003919 0.000261 2.77591 10.95492 2.00434 0.006401 -0.003919 0.000261 1.63662 12.86526 12.02150 -0.003653 0.002353 -0.010169 1.63662 3.19034 12.02150 -0.003653 -0.002353 -0.010169 1.28297 8.02780 3.37261 -0.012521 0.000000 0.009630 7.53939 8.02780 4.94668 -0.007391 0.000000 -0.022484 2.79479 14.15302 3.77326 -0.005804 0.005325 -0.004188 2.79479 1.90258 3.77326 -0.005804 -0.005325 -0.004188 0.22267 0.00000 13.53888 -0.026437 0.000000 0.015048 6.57025 0.00000 1.89149 -0.003974 0.000000 0.008760 5.65487 8.02780 11.89142 0.002160 0.000000 0.015135 6.44275 0.00000 14.91624 -0.002193 0.000000 0.008481 0.50714 0.00000 1.01372 0.002659 0.000000 -0.002023 9.01845 8.02780 10.43298 -0.003773 0.000000 0.005758 1.55928 6.22126 14.07262 0.002703 -0.000308 0.010867 1.55928 9.83434 14.07262 0.002703 0.000308 0.010867 5.66167 5.88048 1.34501 -0.011818 0.024127 -0.013898 5.66167 10.17512 1.34501 -0.011818 -0.024127 -0.013898 4.41569 14.25139 11.42995 -0.002996 -0.000154 0.006256 4.41569 1.80421 11.42995 -0.002996 0.000154 0.006256 ----------------------------------------------------------------------------------- total drift: 0.033540 0.000000 0.243131 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8275420259 eV energy without entropy= -1366.7913361188 energy(sigma->0) = -1366.80943907 d Force = 0.4960309E-02[ 0.358E-02, 0.634E-02] d Energy = 0.4940274E-02 0.200E-04 d Force = 0.1141298E+03[ 0.114E+03, 0.114E+03] d Ewald = 0.1141298E+03 0.459E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004940 1 .order -0.004960 -0.006338 -0.003583 (g-gl).g = 0.186E-01 g.g = 0.194E-01 gl.gl = 0.171E-01 g(Force) = 0.194E-01 g(Stress)= 0.000E+00 ortho = 0.145E-02 gamma = 1.08681 trial = 0.30166 opt step = 0.69387 (harmonic = 0.69387) maximal distance =0.01958704 next E = -1366.829891 (d E = -0.00729) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8599342E-03 (-0.3160657E+00) number of electron 1119.9999994 magnetization augmentation part 69.9331003 magnetization free energy = -0.134489953618E+04 energy without entropy= -0.134486205522E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.9089852E-02 (-0.8273990E-02) number of electron 1119.9999994 magnetization augmentation part 69.9952988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4171 0.4171 free energy = -0.134490862603E+04 energy without entropy= -0.134488404090E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2449929E-02 (-0.4954037E-03) number of electron 1119.9999993 magnetization augmentation part 69.8472579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4812 0.8203 0.1420 free energy = -0.134491107596E+04 energy without entropy= -0.134486189730E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.5001808E-02 (-0.4270545E-03) number of electron 1119.9999994 magnetization augmentation part 69.9609624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6780 0.9658 0.9382 0.1299 free energy = -0.134490607415E+04 energy without entropy= -0.134487417016E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.4717278E-04 (-0.8101890E-03) number of electron 1119.9999993 magnetization augmentation part 69.9417284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8550 1.9583 0.9691 0.3629 0.1298 free energy = -0.134490612132E+04 energy without entropy= -0.134487027212E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.3132813E-03 (-0.6751508E-03) number of electron 1119.9999994 magnetization augmentation part 69.9339967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9028 2.3004 0.8815 0.8815 0.1299 0.3207 free energy = -0.134490580804E+04 energy without entropy= -0.134486862034E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.5563149E-04 (-0.6586787E-04) number of electron 1119.9999994 magnetization augmentation part 69.9339967 magnetization free energy = -0.134490575241E+04 energy without entropy= -0.134486954737E+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 -40.1477 2 -40.0529 3 -39.8637 4 -39.8637 5 -44.2980 6 -44.2980 7 -42.9414 8 -42.9414 9 -42.8813 10 -42.9283 11 -41.4695 12 -41.4695 13 -39.9295 14 -39.9295 15 -42.8115 16 -42.8115 17 -94.9113 18 -94.9113 19 -94.9023 20 -94.9023 21 -99.5621 22 -99.5621 23 -99.1318 24 -99.1318 25 -96.5538 26 -96.5538 27 -98.3925 28 -98.3925 29 -96.2489 30 -96.2489 31 -98.1982 32 -98.1982 33 -74.7421 34 -74.7421 35 -74.7414 36 -74.7414 37 -74.6626 38 -74.6626 39 -74.7926 40 -74.7926 41 -74.8156 42 -74.8156 43 -74.6244 44 -74.6244 45 -74.0694 46 -74.0694 47 -74.0728 48 -74.0728 49 -76.2905 50 -75.9487 51 -75.9487 52 -76.0234 53 -76.0234 54 -78.6921 55 -78.6921 56 -79.0334 57 -79.0334 58 -78.9867 59 -78.9867 60 -79.1900 61 -79.1900 62 -78.7472 63 -78.7472 64 -78.7654 65 -78.7654 66 -79.3814 67 -79.3814 68 -78.5941 69 -78.5941 70 -79.3760 71 -80.2752 72 -80.2752 73 -79.3073 74 -79.3073 75 -79.4766 76 -79.4766 77 -80.0367 78 -80.0367 79 -79.3093 80 -75.7462 81 -75.7462 82 -77.8220 83 -77.8220 84 -76.0062 85 -76.0062 86 -77.9592 87 -77.9592 88 -76.0016 89 -76.0016 90 -77.9504 91 -77.9504 92 -76.1970 93 -76.1970 94 -78.1510 95 -78.1510 96 -75.8739 97 -75.8739 98 -78.0123 99 -78.0123 100 -75.9120 101 -75.9120 102 -77.8990 103 -77.8990 104 -76.3387 105 -76.3387 106 -77.7550 107 -77.7550 108 -75.7362 109 -75.7362 110 -77.4180 111 -77.4180 112 -76.6410 113 -78.5324 114 -78.9546 115 -78.2485 116 -76.2634 117 -76.4957 118 -77.4871 119 -77.4871 120 -80.1956 121 -80.1956 122 -77.6614 123 -77.6614 124 -76.2971 125 -76.2971 126 -78.2056 127 -78.2056 128 -76.7283 129 -76.7283 130 -78.9186 131 -78.9186 132 -77.2112 133 -77.2112 134 -80.6062 135 -80.6062 136 -77.8187 137 -77.8187 138 -79.5892 139 -77.7810 140 -77.2379 141 -40.1226 142 -40.2841 143 -39.5029 144 -39.5029 145 -39.3165 146 -39.3165 147 -39.5596 148 -39.5596 149 -39.2602 150 -39.2602 151 -43.3154 152 -43.1243 153 -43.2287 154 -43.2287 155 -43.4805 156 -43.4805 157 -43.0804 158 -43.0804 159 -42.9201 160 -42.9201 161 -43.1902 162 -43.1902 163 -43.2417 164 -43.2417 165 -43.6070 166 -43.6070 167 -42.8536 168 -42.8536 169 -43.1063 170 -43.2012 171 -40.5155 172 -41.5867 173 -40.4820 174 -42.5766 175 -42.5074 176 -40.7978 177 -39.8775 178 -40.3202 179 -42.8716 180 -42.5799 181 -40.2238 182 -40.3941 183 -40.8577 184 -40.8577 185 -43.1660 186 -43.1660 187 -40.5830 188 -40.5830 189 -40.7727 190 -40.7727 191 -43.3108 192 -43.3108 193 -41.3588 194 -41.3588 195 -39.9944 196 -39.9944 197 -41.1921 198 -41.1921 199 -39.8787 200 -39.8787 201 -41.8367 202 -41.8367 203 -40.5186 204 -40.5186 205 -42.4980 206 -42.4980 207 -40.4303 208 -40.4303 209 -42.2119 210 -42.2119 211 -40.8203 212 -40.8203 213 -43.7798 214 -43.7798 215 -41.2588 216 -41.2588 217 -40.0610 218 -40.0610 219 -44.1350 220 -44.1350 221 -41.4817 222 -41.4817 223 -42.8795 224 -40.9796 225 -40.9765 226 -43.4344 227 -41.4261 228 -40.9455 229 -41.0927 230 -40.0262 231 -39.8609 232 -39.8609 233 -40.0859 234 -38.0998 235 -37.5445 236 -37.1213 237 -40.5190 238 -37.9206 239 -37.0440 240 -37.0440 241 -40.6252 242 -40.6252 243 -37.6402 244 -37.6402 245 -98.6451 246 -98.2045 247 -98.1203 248 -98.1203 249 -96.0892 250 -98.1208 251 -96.4854 252 -95.4530 253 -97.4643 254 -96.2335 255 -95.5236 256 -95.5236 257 -98.1729 258 -98.1729 259 -95.9247 260 -95.9247 E-fermi : -0.6627 XC(G=0): -5.2821 alpha+bet : -4.4302 Fermi energy: -0.6626502427 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7930 2.00000 2 -33.3387 2.00000 3 -33.3386 2.00000 4 -33.2307 2.00000 5 -32.8018 2.00000 6 -32.7538 2.00000 7 -32.5980 2.00000 8 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9.28920 14.00571 13.88179 -0.001769 -0.027991 0.004887 7.23218 2.15723 1.70969 0.009903 -0.012832 -0.004393 7.23218 13.89837 1.70969 0.009903 0.012832 -0.004393 6.20936 10.05591 11.94540 -0.003541 -0.023574 -0.004242 6.20936 5.99969 11.94540 -0.003541 0.023574 -0.004242 0.08844 3.21228 14.85855 0.009489 -0.014607 0.007416 0.08844 12.84332 14.85855 0.009489 0.014607 0.007416 6.84248 3.67696 1.34242 0.026959 0.007162 0.039073 6.84248 12.37864 1.34242 0.026959 -0.007162 0.039073 5.97269 11.28402 11.02108 0.008183 -0.005429 0.016816 5.97269 4.77158 11.02108 0.008183 0.005429 0.016816 5.86719 0.00000 3.77692 0.000214 0.000000 0.008362 1.24236 0.00000 11.88784 -0.026594 0.000000 0.042760 4.69388 8.02780 13.75668 -0.013422 0.000000 0.046083 4.54813 0.00000 4.64593 0.016537 0.000000 -0.000812 2.67883 0.00000 11.12650 0.008636 0.000000 -0.008311 3.34095 8.02780 14.59060 0.019346 0.000000 0.014163 8.00761 8.02780 1.65578 -0.001167 0.000000 0.000661 4.54103 8.02780 4.08890 -0.016472 0.000000 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-0.029277 0.000000 0.021049 6.56741 0.00000 1.89094 -0.001002 0.000000 0.003504 5.65395 8.02780 11.89307 0.002257 0.000000 0.014506 6.44191 0.00000 14.91701 -0.002351 0.000000 0.007895 0.50494 0.00000 1.01018 0.002133 0.000000 0.001115 9.01782 8.02780 10.43211 -0.004960 0.000000 0.008252 1.55945 6.22123 14.07383 0.000796 -0.000567 0.009778 1.55945 9.83437 14.07383 0.000796 0.000567 0.009778 5.66025 5.87948 1.34226 -0.008129 0.024473 -0.010467 5.66025 10.17612 1.34226 -0.008129 -0.024473 -0.010467 4.41563 14.25165 11.42933 -0.001561 -0.001527 0.007864 4.41563 1.80395 11.42933 -0.001561 0.001527 0.007864 ----------------------------------------------------------------------------------- total drift: 0.043434 -0.000000 0.180293 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8300139810 eV energy without entropy= -1366.7938089443 energy(sigma->0) = -1366.81191146 d Force = 0.2347074E-02[ 0.363E-04, 0.466E-02] d Energy = 0.2471955E-02-0.125E-03 d Force = 0.1483787E+03[ 0.148E+03, 0.148E+03] d Ewald = 0.1483787E+03 0.772E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4333752E-02 (-0.2113202E+00) number of electron 1119.9999982 magnetization augmentation part 69.9398209 magnetization free energy = -0.134491014179E+04 energy without entropy= -0.134487389775E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4920829E-02 (-0.5202512E-02) number of electron 1119.9999982 magnetization augmentation part 69.9612785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7624 0.7624 free energy = -0.134491506262E+04 energy without entropy= -0.134488303559E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4745940E-02 (-0.2462272E-03) number of electron 1119.9999982 magnetization augmentation part 69.8454411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5328 0.9312 0.1343 free energy = -0.134491980856E+04 energy without entropy= -0.134487078133E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.5336851E-02 (-0.1019006E-03) number of electron 1119.9999982 magnetization augmentation part 69.9508705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9321 1.7029 0.9707 0.1227 free energy = -0.134491447171E+04 energy without entropy= -0.134488057717E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.9516129E-04 (-0.1440175E-03) number of electron 1119.9999982 magnetization augmentation part 69.9399205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9014 2.0023 0.9726 0.1224 0.5081 free energy = -0.134491456687E+04 energy without entropy= -0.134487829874E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1285013E-04 (-0.1758073E-03) number of electron 1119.9999982 magnetization augmentation part 69.9401958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8992 2.2281 0.9153 0.9153 0.1225 0.3147 free energy = -0.134491455402E+04 energy without entropy= -0.134487831965E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3395131E-04 (-0.3816378E-04) number of electron 1119.9999982 magnetization augmentation part 69.9401958 magnetization free energy = -0.134491452007E+04 energy without entropy= -0.134487862430E+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 -40.1509 2 -40.0487 3 -39.8604 4 -39.8604 5 -44.3025 6 -44.3025 7 -42.9441 8 -42.9441 9 -42.8787 10 -42.9273 11 -41.4684 12 -41.4684 13 -39.9255 14 -39.9255 15 -42.8127 16 -42.8127 17 -94.9081 18 -94.9081 19 -94.9033 20 -94.9033 21 -99.5619 22 -99.5619 23 -99.1299 24 -99.1299 25 -96.5508 26 -96.5508 27 -98.3918 28 -98.3918 29 -96.2450 30 -96.2450 31 -98.1965 32 -98.1965 33 -74.7383 34 -74.7383 35 -74.7348 36 -74.7348 37 -74.6498 38 -74.6498 39 -74.7962 40 -74.7962 41 -74.8131 42 -74.8131 43 -74.6278 44 -74.6278 45 -74.0767 46 -74.0767 47 -74.0770 48 -74.0770 49 -76.2859 50 -75.9498 51 -75.9498 52 -76.0272 53 -76.0272 54 -78.6933 55 -78.6933 56 -79.0406 57 -79.0406 58 -78.9810 59 -78.9810 60 -79.1890 61 -79.1890 62 -78.7464 63 -78.7464 64 -78.7599 65 -78.7599 66 -79.3835 67 -79.3835 68 -78.5929 69 -78.5929 70 -79.3744 71 -80.2820 72 -80.2820 73 -79.3087 74 -79.3087 75 -79.4749 76 -79.4749 77 -80.0354 78 -80.0354 79 -79.3087 80 -75.7457 81 -75.7457 82 -77.8228 83 -77.8228 84 -76.0035 85 -76.0035 86 -77.9626 87 -77.9626 88 -75.9962 89 -75.9962 90 -77.9554 91 -77.9554 92 -76.1944 93 -76.1944 94 -78.1429 95 -78.1429 96 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-98.1215 251 -96.4806 252 -95.4527 253 -97.4670 254 -96.2328 255 -95.5200 256 -95.5200 257 -98.1703 258 -98.1703 259 -95.9214 260 -95.9214 E-fermi : -0.6633 XC(G=0): -5.2814 alpha+bet : -4.4302 Fermi energy: -0.6632923825 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7936 2.00000 2 -33.3386 2.00000 3 -33.3385 2.00000 4 -33.2310 2.00000 5 -32.8053 2.00000 6 -32.7534 2.00000 7 -32.5983 2.00000 8 -32.5981 2.00000 9 -30.8162 2.00000 10 -30.6502 2.00000 11 -30.3659 2.00000 12 -30.3658 2.00000 13 -30.2661 2.00000 14 -29.8574 2.00000 15 -29.7759 2.00000 16 -29.7757 2.00000 17 -27.9864 2.00000 18 -27.9795 2.00000 19 -27.4639 2.00000 20 -27.4587 2.00000 21 -26.7734 2.00000 22 -26.7675 2.00000 23 -26.6053 2.00000 24 -26.5999 2.00000 25 -25.1716 2.00000 26 -25.1705 2.00000 27 -24.9401 2.00000 28 -24.9334 2.00000 29 -24.8227 2.00000 30 -24.8194 2.00000 31 -24.7425 2.00000 32 -24.7402 2.00000 33 -24.5925 2.00000 34 -24.5884 2.00000 35 -24.5875 2.00000 36 -24.5853 2.00000 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0.006255 8.05918 13.46059 19.06945 -0.005776 -0.014355 0.006255 9.51401 1.87832 18.96333 0.031548 -0.021876 0.024668 9.51401 14.17728 18.96333 0.031548 0.021876 0.024668 1.48381 8.02780 6.08583 -0.009481 0.000000 -0.002494 0.82327 8.02780 7.50806 0.012213 0.000000 -0.033567 6.91144 10.46770 2.76611 0.018150 0.003888 -0.008341 6.91144 5.58790 2.76611 0.018150 -0.003888 -0.008341 7.74974 9.84897 4.00776 -0.001036 -0.004442 0.002444 7.74974 6.20663 4.00776 -0.001036 0.004442 0.002444 2.58541 13.67267 6.36707 0.008714 -0.006505 -0.012636 2.58541 2.38293 6.36707 0.008714 0.006505 -0.012636 1.23864 14.33682 6.85099 -0.018982 0.004442 -0.010076 1.23864 1.71878 6.85099 -0.018982 -0.004442 -0.010076 7.87561 10.37156 7.06751 -0.007090 0.010889 0.024883 7.87561 5.68404 7.06751 -0.007090 -0.010889 0.024883 6.48873 9.67678 6.73801 0.041383 0.003175 -0.013353 6.48873 6.37882 6.73801 0.041383 -0.003175 -0.013353 0.74650 10.05640 3.90503 -0.000668 -0.010584 -0.000716 0.74650 5.99920 3.90503 -0.000668 0.010584 -0.000716 1.28721 11.18574 4.85272 0.020341 0.019520 0.023380 1.28721 4.86986 4.85272 0.020341 -0.019520 0.023380 2.54157 8.02780 1.67858 0.013601 0.000000 -0.034617 3.85124 8.02780 0.77879 0.012433 0.000000 0.008125 0.27005 0.00000 15.99385 0.004527 0.000000 -0.023446 5.48773 8.02780 9.83273 -0.007620 0.000000 -0.000455 9.19275 0.00000 17.40944 -0.040011 0.000000 -0.000808 6.39758 8.02780 8.57428 -0.015207 0.000000 -0.003688 6.29918 0.00000 6.28151 -0.003293 0.000000 0.000576 1.09760 0.00000 9.64092 0.037179 0.000000 0.060667 4.97917 8.02780 16.30173 -0.012033 0.000000 0.001688 9.06875 8.02780 19.83095 0.011364 0.000000 0.003804 5.75712 0.00000 7.74056 -0.001357 0.000000 0.010794 1.61580 0.00000 8.15689 0.002334 0.000000 -0.002956 4.44136 8.02780 17.77889 0.005778 0.000000 -0.004283 0.33662 8.02780 18.52878 0.009875 0.000000 0.002643 5.63935 2.49254 12.90932 -0.002293 0.003544 -0.024499 5.63935 13.56306 12.90932 -0.002293 -0.003544 -0.024499 1.43490 2.60581 2.59089 -0.016435 -0.002752 0.001354 1.43490 13.44979 2.59089 -0.016435 0.002752 0.001354 0.27790 10.39078 12.79354 -0.005864 0.012779 -0.015076 0.27790 5.66482 12.79354 -0.005864 -0.012779 -0.015076 6.43466 1.94819 14.16544 0.003102 -0.003063 0.002394 6.43466 14.10741 14.16544 0.003102 0.003063 0.002394 0.45401 2.11891 1.47267 -0.021357 0.007148 -0.011481 0.45401 13.93669 1.47267 -0.021357 -0.007148 -0.011481 8.94054 9.94194 11.58580 0.000073 -0.004188 -0.000334 8.94054 6.11366 11.58580 0.000073 0.004188 -0.000334 1.27043 5.94726 16.30094 0.019132 -0.020798 -0.013982 1.27043 10.10834 16.30094 0.019132 0.020798 -0.013982 4.74476 13.89215 9.47382 -0.007165 -0.013469 0.002434 4.74476 2.16345 9.47382 -0.007165 0.013469 0.002434 9.55182 6.38547 17.00706 0.018277 0.017203 0.014568 9.55182 9.67013 17.00706 0.018277 -0.017203 0.014568 6.11005 14.28559 8.85620 -0.030009 -0.014809 -0.015111 6.11005 1.77001 8.85620 -0.030009 0.014809 -0.015111 6.64419 2.13073 16.87488 0.020546 0.011977 0.015562 6.64419 13.92487 16.87488 0.020546 -0.011977 0.015562 9.30091 10.17683 9.13634 0.009342 -0.027777 0.010881 9.30091 5.87877 9.13634 0.009342 0.027777 0.010881 5.15107 1.62220 16.71937 0.049973 0.014654 -0.004728 5.15107 14.43340 16.71937 0.049973 -0.014654 -0.004728 1.17176 9.77090 8.80306 0.010123 0.005975 -0.001400 1.17176 6.28470 8.80306 0.010123 -0.005975 -0.001400 9.28938 2.05004 13.88159 -0.001940 0.015414 0.004817 9.28938 14.00556 13.88159 -0.001940 -0.015414 0.004817 7.22840 2.15862 1.70826 0.014496 0.014802 0.004946 7.22840 13.89698 1.70826 0.014496 -0.014802 0.004946 6.20946 10.05542 11.94517 -0.003088 -0.015628 -0.002207 6.20946 6.00018 11.94517 -0.003088 0.015628 -0.002207 0.08929 3.21177 14.85902 0.005100 -0.015939 -0.000344 0.08929 12.84383 14.85902 0.005100 0.015939 -0.000344 6.84081 3.67970 1.34387 0.005647 0.026180 0.018204 6.84081 12.37590 1.34387 0.005647 -0.026180 0.018204 5.97333 11.28412 11.02151 0.007827 -0.004084 0.018050 5.97333 4.77148 11.02151 0.007827 0.004084 0.018050 5.86464 0.00000 3.77678 0.013594 0.000000 -0.036164 1.24194 0.00000 11.88701 -0.023537 0.000000 0.036969 4.69354 8.02780 13.75909 -0.002139 0.000000 0.008426 4.54595 0.00000 4.64410 -0.025871 0.000000 -0.004615 2.67849 0.00000 11.12560 0.005773 0.000000 -0.009067 3.34003 8.02780 14.59152 0.021722 0.000000 0.011990 8.00714 8.02780 1.65426 -0.004406 0.000000 -0.002463 4.53935 8.02780 4.08799 -0.014176 0.000000 -0.001588 5.59270 13.07175 4.31765 0.015389 0.005732 0.003025 5.59270 2.98385 4.31765 0.015389 -0.005732 0.003025 0.06747 0.00000 4.12769 0.002736 0.000000 -0.008607 7.10240 0.00000 11.86989 -0.007143 0.000000 -0.003906 8.44368 8.02780 14.21207 0.002203 0.000000 0.009347 3.41165 0.00000 14.11544 0.012463 0.000000 -0.009809 3.49598 0.00000 1.33333 -0.013050 0.000000 -0.002028 2.40630 8.02780 11.71198 -0.002377 0.000000 -0.025601 4.43844 4.99128 14.20141 -0.012948 0.004571 0.005935 4.43844 11.06432 14.20141 -0.012948 -0.004571 0.005935 2.77512 5.09740 2.00259 0.006210 0.000082 0.000175 2.77512 10.95820 2.00259 0.006210 -0.000082 0.000175 1.63543 12.86699 12.02230 -0.001131 -0.002952 -0.010751 1.63543 3.18861 12.02230 -0.001131 0.002952 -0.010751 1.28205 8.02780 3.37095 -0.012457 0.000000 0.004454 7.53654 8.02780 4.94504 -0.009114 0.000000 -0.019741 2.79066 14.15286 3.76948 -0.005432 0.004753 -0.003917 2.79066 1.90274 3.76948 -0.005432 -0.004753 -0.003917 0.22182 0.00000 13.53766 -0.026453 0.000000 0.019710 6.56511 0.00000 1.89054 0.002062 0.000000 0.000301 5.65324 8.02780 11.89460 0.003936 0.000000 0.013451 6.44120 0.00000 14.91775 -0.001805 0.000000 0.008722 0.50320 0.00000 1.00733 -0.000179 0.000000 0.001749 9.01724 8.02780 10.43152 -0.006151 0.000000 0.007808 1.55960 6.22120 14.07494 -0.000270 -0.000733 0.011168 1.55960 9.83440 14.07494 -0.000270 0.000733 0.011168 5.65899 5.87900 1.33989 -0.006861 0.024694 -0.010774 5.65899 10.17660 1.33989 -0.006861 -0.024694 -0.010774 4.41556 14.25184 11.42893 -0.001580 -0.002265 0.006659 4.41556 1.80376 11.42893 -0.001580 0.002265 0.006659 ----------------------------------------------------------------------------------- total drift: 0.016017 0.000000 0.099778 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8344781406 eV energy without entropy= -1366.7985823681 energy(sigma->0) = -1366.81653025 d Force = 0.4366443E-02[ 0.291E-02, 0.582E-02] d Energy = 0.4464160E-02-0.977E-04 d Force = 0.1176836E+03[ 0.118E+03, 0.118E+03] d Ewald = 0.1176836E+03-0.534E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004464 1 .order -0.004366 -0.005821 -0.002911 (g-gl).g = 0.219E-01 g.g = 0.205E-01 gl.gl = 0.194E-01 g(Force) = 0.205E-01 g(Stress)= 0.000E+00 ortho = 0.926E-04 gamma = 1.12504 trial = 0.28188 opt step = 0.56390 (harmonic = 0.56390) maximal distance =0.01860557 next E = -1366.835837 (d E = -0.00582) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1440064E-02 (-0.2115553E+00) number of electron 1119.9999968 magnetization augmentation part 69.9417267 magnetization free energy = -0.134491599409E+04 energy without entropy= -0.134488004817E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4819190E-02 (-0.5211069E-02) number of electron 1119.9999968 magnetization augmentation part 69.9580274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8142 0.8142 free energy = -0.134492081328E+04 energy without entropy= -0.134488804576E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.3459271E-02 (-0.2526864E-03) number of electron 1119.9999968 magnetization augmentation part 69.8604067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5361 0.9301 0.1421 free energy = -0.134492427255E+04 energy without entropy= -0.134487676593E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.3901871E-02 (-0.8910042E-04) number of electron 1119.9999968 magnetization augmentation part 69.9538079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8868 1.5676 0.9686 0.1240 free energy = -0.134492037068E+04 energy without entropy= -0.134488695858E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1441467E-03 (-0.2629356E-03) number of electron 1119.9999968 magnetization augmentation part 69.9411019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8608 1.9739 0.9723 0.1236 0.3732 free energy = -0.134492051482E+04 energy without entropy= -0.134488445742E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.1546251E-03 (-0.2623549E-03) number of electron 1119.9999968 magnetization augmentation part 69.9426500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9050 2.2497 0.9193 0.9193 0.1237 0.3130 free energy = -0.134492036020E+04 energy without entropy= -0.134488456575E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5100315E-05 (-0.1742589E-04) number of electron 1119.9999968 magnetization augmentation part 69.9426500 magnetization free energy = -0.134492035510E+04 energy without entropy= -0.134488464691E+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 -40.1543 2 -40.0443 3 -39.8570 4 -39.8570 5 -44.3071 6 -44.3071 7 -42.9468 8 -42.9468 9 -42.8748 10 -42.9264 11 -41.4669 12 -41.4669 13 -39.9210 14 -39.9210 15 -42.8137 16 -42.8137 17 -94.9062 18 -94.9062 19 -94.9038 20 -94.9038 21 -99.5622 22 -99.5622 23 -99.1287 24 -99.1287 25 -96.5470 26 -96.5470 27 -98.3907 28 -98.3907 29 -96.2409 30 -96.2409 31 -98.1947 32 -98.1947 33 -74.7339 34 -74.7339 35 -74.7278 36 -74.7278 37 -74.6367 38 -74.6367 39 -74.7992 40 -74.7992 41 -74.8098 42 -74.8098 43 -74.6304 44 -74.6304 45 -74.0858 46 -74.0858 47 -74.0794 48 -74.0794 49 -76.2815 50 -75.9508 51 -75.9508 52 -76.0306 53 -76.0306 54 -78.6947 55 -78.6947 56 -79.0479 57 -79.0479 58 -78.9753 59 -78.9753 60 -79.1879 61 -79.1879 62 -78.7458 63 -78.7458 64 -78.7547 65 -78.7547 66 -79.3854 67 -79.3854 68 -78.5923 69 -78.5923 70 -79.3729 71 -80.2889 72 -80.2889 73 -79.3099 74 -79.3099 75 -79.4730 76 -79.4730 77 -80.0342 78 -80.0342 79 -79.3078 80 -75.7444 81 -75.7444 82 -77.8235 83 -77.8235 84 -76.0003 85 -76.0003 86 -77.9659 87 -77.9659 88 -75.9902 89 -75.9902 90 -77.9598 91 -77.9598 92 -76.1914 93 -76.1914 94 -78.1344 95 -78.1344 96 -75.8667 97 -75.8667 98 -78.0063 99 -78.0063 100 -75.9089 101 -75.9089 102 -77.9112 103 -77.9112 104 -76.3339 105 -76.3339 106 -77.7474 107 -77.7474 108 -75.7214 109 -75.7214 110 -77.3967 111 -77.3967 112 -76.6407 113 -78.5310 114 -78.9573 115 -78.2437 116 -76.2644 117 -76.4955 118 -77.4905 119 -77.4905 120 -80.2000 121 -80.2000 122 -77.6605 123 -77.6605 124 -76.2878 125 -76.2878 126 -78.1941 127 -78.1941 128 -76.7252 129 -76.7252 130 -78.9124 131 -78.9124 132 -77.2064 133 -77.2064 134 -80.6140 135 -80.6140 136 -77.8166 137 -77.8166 138 -79.6000 139 -77.7775 140 -77.2286 141 -40.1063 142 -40.2725 143 -39.4985 144 -39.4985 145 -39.3139 146 -39.3139 147 -39.5879 148 -39.5879 149 -39.2635 150 -39.2635 151 -43.3157 152 -43.1341 153 -43.2635 154 -43.2635 155 -43.5100 156 -43.5100 157 -43.0840 158 -43.0840 159 -42.9161 160 -42.9161 161 -43.1770 162 -43.1770 163 -43.2211 164 -43.2211 165 -43.6024 166 -43.6024 167 -42.8468 168 -42.8468 169 -43.1270 170 -43.1782 171 -40.5078 172 -41.5935 173 -40.5026 174 -42.5736 175 -42.5176 176 -40.7931 177 -39.8858 178 -40.2898 179 -42.8699 180 -42.5802 181 -40.2061 182 -40.4016 183 -40.8826 184 -40.8826 185 -43.1738 186 -43.1738 187 -40.5853 188 -40.5853 189 -40.7806 190 -40.7806 191 -43.3095 192 -43.3095 193 -41.3639 194 -41.3639 195 -39.9885 196 -39.9885 197 -41.1688 198 -41.1688 199 -39.8768 200 -39.8768 201 -41.8133 202 -41.8133 203 -40.4947 204 -40.4947 205 -42.4926 206 -42.4926 207 -40.4271 208 -40.4271 209 -42.1907 210 -42.1907 211 -40.8229 212 -40.8229 213 -43.7724 214 -43.7724 215 -41.2487 216 -41.2487 217 -40.0496 218 -40.0496 219 -44.1534 220 -44.1534 221 -41.4834 222 -41.4834 223 -42.9183 224 -40.9731 225 -40.9898 226 -43.4663 227 -41.4194 228 -40.9358 229 -41.0938 230 -40.0254 231 -39.8613 232 -39.8613 233 -40.0932 234 -38.0927 235 -37.5393 236 -37.1169 237 -40.5197 238 -37.9110 239 -37.0364 240 -37.0364 241 -40.6247 242 -40.6247 243 -37.6367 244 -37.6367 245 -98.6413 246 -98.2081 247 -98.1226 248 -98.1226 249 -96.0855 250 -98.1224 251 -96.4756 252 -95.4519 253 -97.4698 254 -96.2322 255 -95.5161 256 -95.5161 257 -98.1676 258 -98.1676 259 -95.9176 260 -95.9176 E-fermi : -0.6638 XC(G=0): -5.2818 alpha+bet : -4.4302 Fermi energy: -0.6637661057 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7940 2.00000 2 -33.3383 2.00000 3 -33.3381 2.00000 4 -33.2315 2.00000 5 -32.8089 2.00000 6 -32.7529 2.00000 7 -32.5984 2.00000 8 -32.5982 2.00000 9 -30.8121 2.00000 10 -30.6451 2.00000 11 -30.3639 2.00000 12 -30.3639 2.00000 13 -30.2631 2.00000 14 -29.8548 2.00000 15 -29.7718 2.00000 16 -29.7717 2.00000 17 -27.9884 2.00000 18 -27.9815 2.00000 19 -27.4619 2.00000 20 -27.4567 2.00000 21 -26.7709 2.00000 22 -26.7651 2.00000 23 -26.6023 2.00000 24 -26.5969 2.00000 25 -25.1764 2.00000 26 -25.1753 2.00000 27 -24.9373 2.00000 28 -24.9307 2.00000 29 -24.8316 2.00000 30 -24.8282 2.00000 31 -24.7455 2.00000 32 -24.7433 2.00000 33 -24.5936 2.00000 34 -24.5886 2.00000 35 -24.5880 2.00000 36 -24.5850 2.00000 37 -24.2878 2.00000 38 -24.1611 2.00000 39 -24.1476 2.00000 40 -24.1221 2.00000 41 -24.1019 2.00000 42 -24.0981 2.00000 43 -23.9607 2.00000 44 -23.8292 2.00000 45 -23.7983 2.00000 46 -23.7968 2.00000 47 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0.82347 8.02780 7.50657 -0.009823 0.000000 -0.022950 6.91171 10.46806 2.76482 -0.011173 -0.009270 -0.023063 6.91171 5.58754 2.76482 -0.011173 0.009270 -0.023063 7.74983 9.84878 4.00603 -0.006692 -0.029347 0.019755 7.74983 6.20682 4.00603 -0.006692 0.029347 0.019755 2.58625 13.67246 6.36789 0.009238 -0.007443 -0.012223 2.58625 2.38314 6.36789 0.009238 0.007443 -0.012223 1.23885 14.33659 6.85034 -0.010330 0.001697 -0.005870 1.23885 1.71901 6.85034 -0.010330 -0.001697 -0.005870 7.88060 10.37592 7.07183 -0.014652 0.012212 0.029199 7.88060 5.67968 7.07183 -0.014652 -0.012212 0.029199 6.49803 9.67669 6.73299 0.058084 0.031612 0.013152 6.49803 6.37891 6.73299 0.058084 -0.031612 0.013152 0.74520 10.05638 3.90279 0.003945 -0.006607 0.004176 0.74520 5.99922 3.90279 0.003945 0.006607 0.004176 1.28756 11.18559 4.85110 0.018764 0.014550 0.022197 1.28756 4.87001 4.85110 0.018764 -0.014550 0.022197 2.54081 8.02780 1.67600 0.007794 0.000000 0.002559 3.85017 8.02780 0.77417 -0.032120 0.000000 0.014788 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0.005962 6.43512 14.10693 14.16595 0.002223 0.010699 0.005962 0.45069 2.11769 1.47104 -0.016888 0.012183 -0.007019 0.45069 13.93791 1.47104 -0.016888 -0.012183 -0.007019 8.94097 9.94147 11.58663 -0.001292 -0.013206 -0.003905 8.94097 6.11413 11.58663 -0.001292 0.013206 -0.003905 1.26883 5.94760 16.30148 0.024283 -0.022576 -0.018910 1.26883 10.10800 16.30148 0.024283 0.022576 -0.018910 4.74535 13.89143 9.47467 0.001034 -0.011018 -0.011889 4.74535 2.16417 9.47467 0.001034 0.011018 -0.011889 9.55177 6.38539 17.00916 0.006257 0.021276 0.015637 9.55177 9.67021 17.00916 0.006257 -0.021276 0.015637 6.11051 14.28503 8.85490 -0.047296 -0.022258 -0.018700 6.11051 1.77057 8.85490 -0.047296 0.022258 -0.018700 6.64882 2.13179 16.87861 -0.009087 0.017025 0.034727 6.64882 13.92381 16.87861 -0.009087 -0.017025 0.034727 9.30394 10.17419 9.13762 0.008052 -0.029300 0.012417 9.30394 5.88141 9.13762 0.008052 0.029300 0.012417 5.15697 1.62184 16.71763 0.052982 0.018704 0.002624 5.15697 14.43376 16.71763 0.052982 -0.018704 0.002624 1.17476 9.77058 8.80062 -0.003120 0.016492 -0.006878 1.17476 6.28502 8.80062 -0.003120 -0.016492 -0.006878 9.28955 2.05018 13.88139 -0.002250 0.002916 0.004580 9.28955 14.00542 13.88139 -0.002250 -0.002916 0.004580 7.22462 2.16001 1.70684 0.018654 0.042668 0.014000 7.22462 13.89559 1.70684 0.018654 -0.042668 0.014000 6.20955 10.05492 11.94494 -0.002785 -0.007908 -0.000314 6.20955 6.00068 11.94494 -0.002785 0.007908 -0.000314 0.09015 3.21126 14.85949 0.000546 -0.017140 -0.008526 0.09015 12.84434 14.85949 0.000546 0.017140 -0.008526 6.83913 3.68245 1.34531 -0.015863 0.045489 -0.002896 6.83913 12.37315 1.34531 -0.015863 -0.045489 -0.002896 5.97398 11.28423 11.02193 0.007238 -0.002690 0.019064 5.97398 4.77137 11.02193 0.007238 0.002690 0.019064 5.86209 0.00000 3.77665 0.026886 0.000000 -0.080955 1.24151 0.00000 11.88617 -0.020720 0.000000 0.030784 4.69321 8.02780 13.76151 0.009273 0.000000 -0.029460 4.54377 0.00000 4.64226 -0.068282 0.000000 -0.008932 2.67815 0.00000 11.12470 0.002747 0.000000 -0.009979 3.33911 8.02780 14.59243 0.024762 0.000000 0.009440 8.00668 8.02780 1.65274 -0.006329 0.000000 -0.004377 4.53768 8.02780 4.08708 -0.015642 0.000000 -0.002919 5.59144 13.07417 4.31839 0.015380 0.003263 0.005507 5.59144 2.98143 4.31839 0.015380 -0.003263 0.005507 0.06569 0.00000 4.12690 0.001019 0.000000 -0.009820 7.10206 0.00000 11.87001 -0.005914 0.000000 -0.005282 8.44347 8.02780 14.21366 0.003462 0.000000 0.006683 3.41188 0.00000 14.11478 0.011788 0.000000 -0.008217 3.49378 0.00000 1.33239 -0.009383 0.000000 -0.004178 2.40528 8.02780 11.71240 -0.000409 0.000000 -0.027785 4.43815 4.99090 14.20236 -0.012211 0.004942 0.003404 4.43815 11.06470 14.20236 -0.012211 -0.004942 0.003404 2.77480 5.09593 2.00181 0.005361 0.003039 0.000926 2.77480 10.95967 2.00181 0.005361 -0.003039 0.000926 1.63488 12.86777 12.02258 0.002309 -0.004251 -0.010737 1.63488 3.18783 12.02258 0.002309 0.004251 -0.010737 1.28156 8.02780 3.37026 -0.013568 0.000000 0.003738 7.53520 8.02780 4.94413 -0.010439 0.000000 -0.016052 2.78877 14.15283 3.76776 -0.005289 0.004352 -0.003758 2.78877 1.90277 3.76776 -0.005289 -0.004352 -0.003758 0.22121 0.00000 13.53727 -0.023943 0.000000 0.019010 6.56281 0.00000 1.89013 0.004877 0.000000 -0.003260 5.65253 8.02780 11.89613 0.006184 0.000000 0.011059 6.44049 0.00000 14.91848 -0.001183 0.000000 0.009322 0.50145 0.00000 1.00449 -0.002282 0.000000 0.002937 9.01666 8.02780 10.43094 -0.007215 0.000000 0.007842 1.55975 6.22116 14.07605 -0.001802 -0.001292 0.011553 1.55975 9.83444 14.07605 -0.001802 0.001292 0.011553 5.65773 5.87853 1.33752 -0.005404 0.024748 -0.011073 5.65773 10.17707 1.33752 -0.005404 -0.024748 -0.011073 4.41549 14.25203 11.42854 -0.001734 -0.003471 0.006337 4.41549 1.80357 11.42854 -0.001734 0.003471 0.006337 ----------------------------------------------------------------------------------- total drift: 0.019791 0.000000 0.065084 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8359615490 eV energy without entropy= -1366.8002533617 energy(sigma->0) = -1366.81810746 d Force = 0.1427655E-02[-0.576E-04, 0.291E-02] d Energy = 0.1483408E-02-0.558E-04 d Force = 0.1177349E+03[ 0.118E+03, 0.118E+03] d Ewald = 0.1177349E+03-0.946E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5026758E-02 (-0.2361671E+00) number of electron 1119.9999958 magnetization augmentation part 69.9426519 magnetization free energy = -0.134492538696E+04 energy without entropy= -0.134488884553E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.6040239E-02 (-0.5765334E-02) number of electron 1119.9999958 magnetization augmentation part 69.9809851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5861 0.5861 free energy = -0.134493142720E+04 energy without entropy= -0.134490291065E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5936669E-02 (-0.3543631E-03) number of electron 1119.9999957 magnetization augmentation part 69.8349639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5236 0.9179 0.1293 free energy = -0.134493736387E+04 energy without entropy= -0.134488735945E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.7259286E-02 (-0.1296687E-03) number of electron 1119.9999958 magnetization augmentation part 69.9548877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 1.8702 0.9514 0.1240 free energy = -0.134493010458E+04 energy without entropy= -0.134489621712E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1461274E-03 (-0.1417168E-03) number of electron 1119.9999958 magnetization augmentation part 69.9403940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9356 2.1119 0.1236 0.9532 0.5538 free energy = -0.134493025071E+04 energy without entropy= -0.134489312884E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.6490169E-05 (-0.1623868E-03) number of electron 1119.9999958 magnetization augmentation part 69.9444848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8984 2.2623 0.8956 0.8956 0.1236 0.3148 free energy = -0.134493024422E+04 energy without entropy= -0.134489396429E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5206210E-04 (-0.4823481E-04) number of electron 1119.9999958 magnetization augmentation part 69.9444848 magnetization free energy = -0.134493019215E+04 energy without entropy= -0.134489436429E+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 -40.1579 2 -40.0448 3 -39.8574 4 -39.8574 5 -44.3118 6 -44.3118 7 -42.9461 8 -42.9461 9 -42.8725 10 -42.9273 11 -41.4685 12 -41.4685 13 -39.9259 14 -39.9259 15 -42.8129 16 -42.8129 17 -94.9046 18 -94.9046 19 -94.9024 20 -94.9024 21 -99.5576 22 -99.5576 23 -99.1229 24 -99.1229 25 -96.5495 26 -96.5495 27 -98.3899 28 -98.3899 29 -96.2426 30 -96.2426 31 -98.1959 32 -98.1959 33 -74.7356 34 -74.7356 35 -74.7231 36 -74.7231 37 -74.6428 38 -74.6428 39 -74.7992 40 -74.7992 41 -74.8120 42 -74.8120 43 -74.6295 44 -74.6295 45 -74.0816 46 -74.0816 47 -74.0742 48 -74.0742 49 -76.2789 50 -75.9521 51 -75.9521 52 -76.0372 53 -76.0372 54 -78.6885 55 -78.6885 56 -79.0409 57 -79.0409 58 -78.9725 59 -78.9725 60 -79.1853 61 -79.1853 62 -78.7409 63 -78.7409 64 -78.7543 65 -78.7543 66 -79.3868 67 -79.3868 68 -78.5868 69 -78.5868 70 -79.3722 71 -80.2929 72 -80.2929 73 -79.3080 74 -79.3080 75 -79.4706 76 -79.4706 77 -80.0306 78 -80.0306 79 -79.3059 80 -75.7475 81 -75.7475 82 -77.8214 83 -77.8214 84 -76.0049 85 -76.0049 86 -77.9611 87 -77.9611 88 -75.9941 89 -75.9941 90 -77.9632 91 -77.9632 92 -76.1904 93 -76.1904 94 -78.1264 95 -78.1264 96 -75.8638 97 -75.8638 98 -78.0068 99 -78.0068 100 -75.9107 101 -75.9107 102 -77.9080 103 -77.9080 104 -76.3327 105 -76.3327 106 -77.7534 107 -77.7534 108 -75.7256 109 -75.7256 110 -77.4069 111 -77.4069 112 -76.6415 113 -78.5310 114 -78.9586 115 -78.2367 116 -76.2664 117 -76.5012 118 -77.4941 119 -77.4941 120 -80.2007 121 -80.2007 122 -77.6647 123 -77.6647 124 -76.2892 125 -76.2892 126 -78.1899 127 -78.1899 128 -76.7288 129 -76.7288 130 -78.9103 131 -78.9103 132 -77.2092 133 -77.2092 134 -80.6166 135 -80.6166 136 -77.8179 137 -77.8179 138 -79.5978 139 -77.7826 140 -77.2283 141 -40.1027 142 -40.2667 143 -39.4918 144 -39.4918 145 -39.3246 146 -39.3246 147 -39.5877 148 -39.5877 149 -39.2683 150 -39.2683 151 -43.3132 152 -43.1408 153 -43.2751 154 -43.2751 155 -43.5171 156 -43.5171 157 -43.0763 158 -43.0763 159 -42.9104 160 -42.9104 161 -43.1708 162 -43.1708 163 -43.2248 164 -43.2248 165 -43.5989 166 -43.5989 167 -42.8348 168 -42.8348 169 -43.1355 170 -43.1706 171 -40.5108 172 -41.5969 173 -40.4932 174 -42.5764 175 -42.5225 176 -40.7775 177 -39.8902 178 -40.2960 179 -42.8679 180 -42.5725 181 -40.2084 182 -40.3972 183 -40.8834 184 -40.8834 185 -43.1763 186 -43.1763 187 -40.5922 188 -40.5922 189 -40.7851 190 -40.7851 191 -43.3094 192 -43.3094 193 -41.3695 194 -41.3695 195 -39.9834 196 -39.9834 197 -41.1625 198 -41.1625 199 -39.8862 200 -39.8862 201 -41.8159 202 -41.8159 203 -40.4973 204 -40.4973 205 -42.4880 206 -42.4880 207 -40.4407 208 -40.4407 209 -42.1848 210 -42.1848 211 -40.8302 212 -40.8302 213 -43.7910 214 -43.7910 215 -41.2458 216 -41.2458 217 -40.0515 218 -40.0515 219 -44.1499 220 -44.1499 221 -41.4871 222 -41.4871 223 -42.9048 224 -40.9652 225 -40.9919 226 -43.4664 227 -41.4227 228 -40.9454 229 -41.0924 230 -40.0231 231 -39.8598 232 -39.8598 233 -40.0959 234 -38.0941 235 -37.5393 236 -37.1190 237 -40.5179 238 -37.9144 239 -37.0388 240 -37.0388 241 -40.6228 242 -40.6228 243 -37.6427 244 -37.6427 245 -98.6380 246 -98.2099 247 -98.1224 248 -98.1224 249 -96.0904 250 -98.1204 251 -96.4770 252 -95.4554 253 -97.4700 254 -96.2357 255 -95.5180 256 -95.5180 257 -98.1652 258 -98.1652 259 -95.9197 260 -95.9197 E-fermi : -0.6620 XC(G=0): -5.2848 alpha+bet : -4.4302 Fermi energy: -0.6619629425 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7926 2.00000 2 -33.3363 2.00000 3 -33.3362 2.00000 4 -33.2298 2.00000 5 -32.8115 2.00000 6 -32.7506 2.00000 7 -32.5970 2.00000 8 -32.5968 2.00000 9 -30.8134 2.00000 10 -30.6483 2.00000 11 -30.3697 2.00000 12 -30.3697 2.00000 13 -30.2631 2.00000 14 -29.8568 2.00000 15 -29.7742 2.00000 16 -29.7741 2.00000 17 -27.9942 2.00000 18 -27.9874 2.00000 19 -27.4648 2.00000 20 -27.4596 2.00000 21 -26.7712 2.00000 22 -26.7655 2.00000 23 -26.6033 2.00000 24 -26.5978 2.00000 25 -25.1823 2.00000 26 -25.1811 2.00000 27 -24.9362 2.00000 28 -24.9295 2.00000 29 -24.8360 2.00000 30 -24.8326 2.00000 31 -24.7466 2.00000 32 -24.7443 2.00000 33 -24.5971 2.00000 34 -24.5921 2.00000 35 -24.5830 2.00000 36 -24.5800 2.00000 37 -24.2829 2.00000 38 -24.1599 2.00000 39 -24.1467 2.00000 40 -24.1192 2.00000 41 -24.1029 2.00000 42 -24.0944 2.00000 43 -23.9595 2.00000 44 -23.8268 2.00000 45 -23.7984 2.00000 46 -23.7981 2.00000 47 -23.7796 2.00000 48 -23.7349 2.00000 49 -23.6725 2.00000 50 -23.6232 2.00000 51 -23.5735 2.00000 52 -23.5533 2.00000 53 -23.3717 2.00000 54 -23.3229 2.00000 55 -23.2917 2.00000 56 -23.2856 2.00000 57 -23.2748 2.00000 58 -23.2686 2.00000 59 -23.2617 2.00000 60 -23.2599 2.00000 61 -23.1777 2.00000 62 -23.1466 2.00000 63 -23.1463 2.00000 64 -23.0170 2.00000 65 -22.9287 2.00000 66 -22.9113 2.00000 67 -22.6457 2.00000 68 -22.6415 2.00000 69 -22.6232 2.00000 70 -22.6166 2.00000 71 -22.5324 2.00000 72 -22.5300 2.00000 73 -22.4775 2.00000 74 -22.4396 2.00000 75 -22.4266 2.00000 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17.01152 -0.022049 -0.032405 0.009966 6.11037 14.28416 8.85332 -0.026250 -0.010097 -0.008584 6.11037 1.77144 8.85332 -0.026250 0.010097 -0.008584 6.65349 2.13310 16.88290 -0.005503 0.019843 0.035542 6.65349 13.92250 16.88290 -0.005503 -0.019843 0.035542 9.30717 10.17109 9.13910 0.013919 -0.027843 0.003952 9.30717 5.88451 9.13910 0.013919 0.027843 0.003952 5.16374 1.62172 16.71587 0.034144 0.002161 -0.014076 5.16374 14.43388 16.71587 0.034144 -0.002161 -0.014076 1.17783 9.77045 8.79801 -0.007830 0.020182 -0.009872 1.17783 6.28515 8.79801 -0.007830 -0.020182 -0.009872 9.28970 2.05036 13.88124 -0.002922 -0.011798 0.004549 9.28970 14.00524 13.88124 -0.002922 0.011798 0.004549 7.22095 2.16199 1.70554 0.006341 -0.006650 -0.002171 7.22095 13.89361 1.70554 0.006341 0.006650 -0.002171 6.20961 10.05431 11.94470 -0.001366 0.003681 0.001825 6.20961 6.00129 11.94470 -0.001366 -0.003681 0.001825 0.09104 3.21051 14.85987 0.001277 -0.015280 -0.004606 0.09104 12.84509 14.85987 0.001277 0.015280 -0.004606 6.83719 3.68587 1.34677 -0.015858 0.032618 -0.000012 6.83719 12.36973 1.34677 -0.015858 -0.032618 -0.000012 5.97474 11.28431 11.02262 0.002703 0.001495 0.007838 5.97474 4.77129 11.02262 0.002703 -0.001495 0.007838 5.85980 0.00000 3.77547 0.013719 0.000000 -0.044943 1.24081 0.00000 11.88570 -0.005185 0.000000 -0.005685 4.69298 8.02780 13.76362 0.006929 0.000000 -0.035771 4.54065 0.00000 4.64025 -0.075774 0.000000 -0.005883 2.67784 0.00000 11.12365 0.003068 0.000000 -0.012928 3.33847 8.02780 14.59350 -0.013035 0.000000 0.003812 8.00612 8.02780 1.65111 -0.008541 0.000000 -0.003117 4.53576 8.02780 4.08610 -0.018021 0.000000 0.001379 5.59033 13.07671 4.31921 0.013661 0.000549 0.007706 5.59033 2.97889 4.31921 0.013661 -0.000549 0.007706 0.06387 0.00000 4.12597 0.000706 0.000000 -0.007719 7.10164 0.00000 11.87007 -0.006012 0.000000 -0.008152 8.44330 8.02780 14.21538 0.005573 0.000000 0.008167 3.41228 0.00000 14.11400 0.012149 0.000000 -0.003969 3.49138 0.00000 1.33136 -0.010896 0.000000 -0.004731 2.40422 8.02780 11.71248 -0.001037 0.000000 -0.026335 4.43770 4.99057 14.20338 -0.007700 0.009048 -0.001133 4.43770 11.06503 14.20338 -0.007700 -0.009048 -0.001133 2.77454 5.09446 2.00101 0.004854 0.005889 0.001335 2.77454 10.96114 2.00101 0.004854 -0.005889 0.001335 1.63434 12.86852 12.02273 0.004041 -0.006077 -0.011989 1.63434 3.18708 12.02273 0.004041 0.006077 -0.011989 1.28088 8.02780 3.36958 -0.014380 0.000000 0.002730 7.53368 8.02780 4.94298 -0.010971 0.000000 -0.012272 2.78675 14.15285 3.76594 -0.005084 0.003415 -0.002906 2.78675 1.90275 3.76594 -0.005084 -0.003415 -0.002906 0.22028 0.00000 13.53711 -0.018557 0.000000 0.012465 6.56049 0.00000 1.88968 0.003923 0.000000 -0.000064 5.65187 8.02780 11.89785 0.006575 0.000000 0.009309 6.43974 0.00000 14.91936 -0.000730 0.000000 0.008168 0.49962 0.00000 1.00158 -0.004180 0.000000 0.005324 9.01597 8.02780 10.43043 -0.008318 0.000000 0.007788 1.55988 6.22111 14.07734 -0.002975 -0.002510 0.010593 1.55988 9.83449 14.07734 -0.002975 0.002510 0.010593 5.65636 5.87835 1.33493 -0.002180 0.022834 -0.009795 5.65636 10.17725 1.33493 -0.002180 -0.022834 -0.009795 4.41539 14.25218 11.42821 -0.001450 -0.005231 0.009704 4.41539 1.80342 11.42821 -0.001450 0.005231 0.009704 ----------------------------------------------------------------------------------- total drift: 0.107656 0.000000 0.023366 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8409122233 eV energy without entropy= -1366.8050843619 energy(sigma->0) = -1366.82299829 d Force = 0.4944022E-02[ 0.360E-02, 0.629E-02] d Energy = 0.4950674E-02-0.665E-05 d Force = 0.1243649E+03[ 0.124E+03, 0.124E+03] d Ewald = 0.1243649E+03 0.128E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004951 1 .order -0.004944 -0.006289 -0.003599 (g-gl).g = 0.226E-01 g.g = 0.239E-01 gl.gl = 0.205E-01 g(Force) = 0.239E-01 g(Stress)= 0.000E+00 ortho =-0.204E-03 gamma = 1.09777 trial = 0.26542 opt step = 0.62044 (harmonic = 0.62044) maximal distance =0.02421118 next E = -1366.843312 (d E = -0.00735) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6226985E-03 (-0.4225221E+00) number of electron 1119.9999943 magnetization augmentation part 69.9465645 magnetization free energy = -0.134493086691E+04 energy without entropy= -0.134489402094E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1088272E-01 (-0.1032991E-01) number of electron 1119.9999943 magnetization augmentation part 69.9978821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5861 0.5861 free energy = -0.134494174964E+04 energy without entropy= -0.134491602398E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1023271E-01 (-0.3850538E-02) number of electron 1119.9999943 magnetization augmentation part 69.8062032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5245 0.9175 0.1314 free energy = -0.134495198235E+04 energy without entropy= -0.134490013200E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.1262259E-01 (-0.2707339E-02) number of electron 1119.9999943 magnetization augmentation part 69.9643942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9936 1.9026 0.9528 0.1254 free energy = -0.134493935975E+04 energy without entropy= -0.134490639230E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1596628E-03 (-0.1954085E-03) number of electron 1119.9999943 magnetization augmentation part 69.9425338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9898 2.1509 0.9531 0.7303 0.1250 free energy = -0.134493951942E+04 energy without entropy= -0.134490180338E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2969333E-05 (-0.1617827E-03) number of electron 1119.9999943 magnetization augmentation part 69.9499877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9115 2.2582 0.9163 0.9163 0.1250 0.3417 free energy = -0.134493952239E+04 energy without entropy= -0.134490327943E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.7204527E-04 (-0.8252649E-04) number of electron 1119.9999943 magnetization augmentation part 69.9499877 magnetization free energy = -0.134493945034E+04 energy without entropy= -0.134490357872E+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 -40.1633 2 -40.0462 3 -39.8585 4 -39.8585 5 -44.3176 6 -44.3176 7 -42.9451 8 -42.9451 9 -42.8694 10 -42.9291 11 -41.4718 12 -41.4718 13 -39.9336 14 -39.9336 15 -42.8118 16 -42.8118 17 -94.9026 18 -94.9026 19 -94.9016 20 -94.9016 21 -99.5516 22 -99.5516 23 -99.1156 24 -99.1156 25 -96.5536 26 -96.5536 27 -98.3895 28 -98.3895 29 -96.2460 30 -96.2460 31 -98.1984 32 -98.1984 33 -74.7380 34 -74.7380 35 -74.7171 36 -74.7171 37 -74.6520 38 -74.6520 39 -74.8001 40 -74.8001 41 -74.8145 42 -74.8145 43 -74.6277 44 -74.6277 45 -74.0757 46 -74.0757 47 -74.0669 48 -74.0669 49 -76.2757 50 -75.9543 51 -75.9543 52 -76.0466 53 -76.0466 54 -78.6803 55 -78.6803 56 -79.0314 57 -79.0314 58 -78.9686 59 -78.9686 60 -79.1815 61 -79.1815 62 -78.7344 63 -78.7344 64 -78.7538 65 -78.7538 66 -79.3883 67 -79.3883 68 -78.5797 69 -78.5797 70 -79.3715 71 -80.2979 72 -80.2979 73 -79.3051 74 -79.3051 75 -79.4665 76 -79.4665 77 -80.0255 78 -80.0255 79 -79.3034 80 -75.7529 81 -75.7529 82 -77.8193 83 -77.8193 84 -76.0120 85 -76.0120 86 -77.9555 87 -77.9555 88 -76.0005 89 -76.0005 90 -77.9684 91 -77.9684 92 -76.1903 93 -76.1903 94 -78.1162 95 -78.1162 96 -75.8620 97 -75.8620 98 -78.0084 99 -78.0084 100 -75.9143 101 -75.9143 102 -77.9044 103 -77.9044 104 -76.3323 105 -76.3323 106 -77.7621 107 -77.7621 108 -75.7328 109 -75.7328 110 -77.4214 111 -77.4214 112 -76.6436 113 -78.5313 114 -78.9601 115 -78.2276 116 -76.2699 117 -76.5100 118 -77.5002 119 -77.5002 120 -80.2014 121 -80.2014 122 -77.6716 123 -77.6716 124 -76.2925 125 -76.2925 126 -78.1850 127 -78.1850 128 -76.7344 129 -76.7344 130 -78.9077 131 -78.9077 132 -77.2145 133 -77.2145 134 -80.6196 135 -80.6196 136 -77.8208 137 -77.8208 138 -79.5944 139 -77.7907 140 -77.2295 141 -40.0984 142 -40.2595 143 -39.4828 144 -39.4828 145 -39.3397 146 -39.3397 147 -39.5880 148 -39.5880 149 -39.2758 150 -39.2758 151 -43.3103 152 -43.1501 153 -43.2904 154 -43.2904 155 -43.5263 156 -43.5263 157 -43.0655 158 -43.0655 159 -42.9024 160 -42.9024 161 -43.1603 162 -43.1603 163 -43.2280 164 -43.2280 165 -43.5938 166 -43.5938 167 -42.8184 168 -42.8184 169 -43.1468 170 -43.1604 171 -40.5163 172 -41.6019 173 -40.4813 174 -42.5806 175 -42.5291 176 -40.7572 177 -39.8968 178 -40.3062 179 -42.8652 180 -42.5624 181 -40.2121 182 -40.3923 183 -40.8854 184 -40.8854 185 -43.1793 186 -43.1793 187 -40.6029 188 -40.6029 189 -40.7924 190 -40.7924 191 -43.3089 192 -43.3089 193 -41.3783 194 -41.3783 195 -39.9783 196 -39.9783 197 -41.1550 198 -41.1550 199 -39.9006 200 -39.9006 201 -41.8201 202 -41.8201 203 -40.5013 204 -40.5013 205 -42.4817 206 -42.4817 207 -40.4595 208 -40.4595 209 -42.1770 210 -42.1770 211 -40.8416 212 -40.8416 213 -43.8161 214 -43.8161 215 -41.2431 216 -41.2431 217 -40.0559 218 -40.0559 219 -44.1440 220 -44.1440 221 -41.4932 222 -41.4932 223 -42.8857 224 -40.9560 225 -40.9957 226 -43.4660 227 -41.4287 228 -40.9602 229 -41.0905 230 -40.0198 231 -39.8573 232 -39.8573 233 -40.0991 234 -38.0973 235 -37.5407 236 -37.1235 237 -40.5152 238 -37.9209 239 -37.0439 240 -37.0439 241 -40.6201 242 -40.6201 243 -37.6524 244 -37.6524 245 -98.6333 246 -98.2121 247 -98.1216 248 -98.1216 249 -96.0983 250 -98.1174 251 -96.4797 252 -95.4614 253 -97.4698 254 -96.2414 255 -95.5224 256 -95.5224 257 -98.1618 258 -98.1618 259 -95.9237 260 -95.9237 E-fermi : -0.6595 XC(G=0): -5.2850 alpha+bet : -4.4302 Fermi energy: -0.6594917849 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7906 2.00000 2 -33.3336 2.00000 3 -33.3334 2.00000 4 -33.2271 2.00000 5 -32.8145 2.00000 6 -32.7473 2.00000 7 -32.5945 2.00000 8 -32.5943 2.00000 9 -30.8166 2.00000 10 -30.6547 2.00000 11 -30.3793 2.00000 12 -30.3793 2.00000 13 -30.2646 2.00000 14 -29.8613 2.00000 15 -29.7793 2.00000 16 -29.7791 2.00000 17 -28.0019 2.00000 18 -27.9951 2.00000 19 -27.4689 2.00000 20 -27.4637 2.00000 21 -26.7722 2.00000 22 -26.7666 2.00000 23 -26.6056 2.00000 24 -26.6001 2.00000 25 -25.1896 2.00000 26 -25.1884 2.00000 27 -24.9357 2.00000 28 -24.9290 2.00000 29 -24.8418 2.00000 30 -24.8384 2.00000 31 -24.7475 2.00000 32 -24.7453 2.00000 33 -24.6031 2.00000 34 -24.5981 2.00000 35 -24.5757 2.00000 36 -24.5726 2.00000 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-0.040189 1.28895 4.86993 4.84786 -0.020048 0.006362 -0.040189 2.53922 8.02780 1.66986 -0.007234 0.000000 0.081645 3.84664 8.02780 0.76346 -0.089241 0.000000 0.027360 0.27063 0.00000 15.99434 0.008506 0.000000 -0.023845 5.48775 8.02780 9.83454 0.001140 0.000000 0.024530 9.19289 0.00000 17.41023 0.015429 0.000000 -0.028887 6.39722 8.02780 8.57514 0.018794 0.000000 -0.004723 6.29676 0.00000 6.28057 -0.016330 0.000000 -0.016618 1.09687 0.00000 9.63925 0.010983 0.000000 -0.022598 4.97643 8.02780 16.30872 -0.029724 0.000000 -0.039103 9.07029 8.02780 19.83337 -0.017505 0.000000 -0.026460 5.75321 0.00000 7.73865 0.017983 0.000000 0.004610 1.61645 0.00000 8.15441 -0.010347 0.000000 -0.004824 4.43920 8.02780 17.78649 0.035762 0.000000 -0.031641 0.33705 8.02780 18.53339 -0.063242 0.000000 -0.001941 5.64107 2.49347 12.91062 -0.009476 -0.004549 -0.028920 5.64107 13.56213 12.91062 -0.009476 0.004549 -0.028920 1.42652 2.60158 2.58380 -0.005045 -0.012688 0.008241 1.42652 13.45402 2.58380 -0.005045 0.012688 0.008241 0.27750 10.39244 12.79726 0.012446 -0.011292 -0.000643 0.27750 5.66316 12.79726 0.012446 0.011292 -0.000643 6.43632 1.94950 14.16734 0.001519 -0.015985 0.008160 6.43632 14.10610 14.16734 0.001519 0.015985 0.008160 0.44217 2.11512 1.46688 -0.009251 0.005703 -0.006109 0.44217 13.94048 1.46688 -0.009251 -0.005703 -0.006109 8.94197 9.93995 11.58852 -0.003798 -0.027396 -0.008229 8.94197 6.11565 11.58852 -0.003798 0.027396 -0.008229 1.26571 5.94776 16.30224 0.000046 -0.021018 0.029247 1.26571 10.10784 16.30224 0.000046 0.021018 0.029247 4.74680 13.88936 9.47637 0.016346 -0.003933 -0.032824 4.74680 2.16624 9.47637 0.016346 0.003933 -0.032824 9.55183 6.38585 17.01468 -0.059110 0.047537 0.002230 9.55183 9.66975 17.01468 -0.059110 -0.047537 0.002230 6.11018 14.28301 8.85119 0.002284 0.006139 0.004736 6.11018 1.77259 8.85119 0.002284 -0.006139 0.004736 6.65973 2.13485 16.88864 -0.001201 0.023446 0.037261 6.65973 13.92075 16.88864 -0.001201 -0.023446 0.037261 9.31149 10.16694 9.14107 0.021681 -0.025633 -0.007158 9.31149 5.88866 9.14107 0.021681 0.025633 -0.007158 5.17280 1.62154 16.71352 0.009299 -0.020248 -0.036128 5.17280 14.43406 16.71352 0.009299 0.020248 -0.036128 1.18193 9.77029 8.79453 -0.014735 0.025686 -0.014314 1.18193 6.28531 8.79453 -0.014735 -0.025686 -0.014314 9.28990 2.05061 13.88105 -0.003534 -0.031623 0.004447 9.28990 14.00499 13.88105 -0.003534 0.031623 0.004447 7.21604 2.16464 1.70381 -0.009184 -0.073499 -0.024465 7.21604 13.89096 1.70381 -0.009184 0.073499 -0.024465 6.20969 10.05349 11.94438 0.001035 0.019331 0.004582 6.20969 6.00211 11.94438 0.001035 -0.019331 0.004582 0.09223 3.20951 14.86038 0.002485 -0.012981 0.000306 0.09223 12.84609 14.86038 0.002485 0.012981 0.000306 6.83460 3.69044 1.34872 -0.015048 0.014945 0.004640 6.83460 12.36516 1.34872 -0.015048 -0.014945 0.004640 5.97576 11.28441 11.02353 -0.002963 0.007018 -0.007302 5.97576 4.77119 11.02353 -0.002963 -0.007018 -0.007302 5.85674 0.00000 3.77389 -0.003130 0.000000 0.002660 1.23987 0.00000 11.88508 0.015677 0.000000 -0.054070 4.69267 8.02780 13.76645 0.003661 0.000000 -0.043447 4.53647 0.00000 4.63757 -0.087668 0.000000 -0.002595 2.67743 0.00000 11.12224 0.004185 0.000000 -0.016591 3.33762 8.02780 14.59493 -0.062777 0.000000 -0.004056 8.00537 8.02780 1.64893 -0.010729 0.000000 0.000674 4.53318 8.02780 4.08479 -0.015654 0.000000 0.000568 5.58886 13.08011 4.32032 0.008361 0.001490 0.010215 5.58886 2.97549 4.32032 0.008361 -0.001490 0.010215 0.06143 0.00000 4.12471 0.001516 0.000000 -0.007157 7.10108 0.00000 11.87015 -0.005610 0.000000 -0.011578 8.44308 8.02780 14.21768 0.004549 0.000000 0.008690 3.41280 0.00000 14.11295 0.011687 0.000000 -0.000313 3.48817 0.00000 1.32999 -0.014366 0.000000 -0.010511 2.40280 8.02780 11.71259 -0.002081 0.000000 -0.026695 4.43709 4.99014 14.20475 -0.005688 0.009676 -0.003190 4.43709 11.06546 14.20475 -0.005688 -0.009676 -0.003190 2.77420 5.09249 1.99994 0.006387 0.005262 0.002334 2.77420 10.96311 1.99994 0.006387 -0.005262 0.002334 1.63362 12.86952 12.02292 0.006550 -0.007359 -0.012809 1.63362 3.18608 12.02292 0.006550 0.007359 -0.012809 1.27996 8.02780 3.36868 -0.014947 0.000000 0.001465 7.53166 8.02780 4.94144 -0.011611 0.000000 -0.007715 2.78405 14.15288 3.76349 -0.004875 0.001941 -0.002246 2.78405 1.90272 3.76349 -0.004875 -0.001941 -0.002246 0.21904 0.00000 13.53690 -0.010970 0.000000 0.003975 6.55739 0.00000 1.88907 0.002849 0.000000 0.003794 5.65099 8.02780 11.90015 0.007111 0.000000 0.007805 6.43874 0.00000 14.92054 0.000215 0.000000 0.006611 0.49717 0.00000 0.99770 -0.007285 0.000000 0.007174 9.01505 8.02780 10.42975 -0.009044 0.000000 0.008733 1.56005 6.22104 14.07908 -0.003785 -0.004064 0.009521 1.56005 9.83456 14.07908 -0.003785 0.004064 0.009521 5.65452 5.87811 1.33147 0.002861 0.020329 -0.008466 5.65452 10.17749 1.33147 0.002861 -0.020329 -0.008466 4.41526 14.25239 11.42777 -0.000858 -0.007608 0.015067 4.41526 1.80321 11.42777 -0.000858 0.007608 0.015067 ----------------------------------------------------------------------------------- total drift: 0.097323 0.000000 -0.004096 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8435550325 eV energy without entropy= -1366.8076834098 energy(sigma->0) = -1366.82561922 d Force = 0.2467186E-02[ 0.121E-03, 0.481E-02] d Energy = 0.2642809E-02-0.176E-03 d Force = 0.1663372E+03[ 0.166E+03, 0.166E+03] d Ewald = 0.1663371E+03 0.186E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5406947E-02 (-0.3210676E+00) number of electron 1119.9999934 magnetization augmentation part 69.9551449 magnetization free energy = -0.134494492933E+04 energy without entropy= -0.134490970512E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.7128150E-02 (-0.7790130E-02) number of electron 1119.9999934 magnetization augmentation part 69.9453880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8871 0.8871 free energy = -0.134495205748E+04 energy without entropy= -0.134491506335E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.4134715E-03 (-0.7064320E-03) number of electron 1119.9999934 magnetization augmentation part 69.9809714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6400 0.9303 0.3496 free energy = -0.134495247095E+04 energy without entropy= -0.134492263797E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8328557E-04 (-0.1929479E-03) number of electron 1119.9999934 magnetization augmentation part 69.9124262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6865 0.9599 0.9599 0.1399 free energy = -0.134495255424E+04 energy without entropy= -0.134491018299E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.6131029E-03 (-0.7042702E-03) number of electron 1119.9999934 magnetization augmentation part 69.9578157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8627 1.9962 0.9845 0.3349 0.1354 free energy = -0.134495194114E+04 energy without entropy= -0.134491719891E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3583390E-03 (-0.3967298E-03) number of electron 1119.9999934 magnetization augmentation part 69.9538764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9250 2.1885 0.9849 0.9849 0.3314 0.1354 free energy = -0.134495158280E+04 energy without entropy= -0.134491622189E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.1515730E-04 (-0.1657639E-04) number of electron 1119.9999934 magnetization augmentation part 69.9538764 magnetization free energy = -0.134495159796E+04 energy without entropy= -0.134491561585E+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 -40.1611 2 -40.0471 3 -39.8571 4 -39.8571 5 -44.3175 6 -44.3175 7 -42.9484 8 -42.9484 9 -42.8827 10 -42.9328 11 -41.4700 12 -41.4700 13 -39.9344 14 -39.9344 15 -42.8170 16 -42.8170 17 -94.9015 18 -94.9015 19 -94.8988 20 -94.8988 21 -99.5543 22 -99.5543 23 -99.1149 24 -99.1149 25 -96.5529 26 -96.5529 27 -98.3932 28 -98.3932 29 -96.2479 30 -96.2479 31 -98.2011 32 -98.2011 33 -74.7381 34 -74.7381 35 -74.7167 36 -74.7167 37 -74.6547 38 -74.6547 39 -74.7882 40 -74.7882 41 -74.8112 42 -74.8112 43 -74.6203 44 -74.6203 45 -74.0742 46 -74.0742 47 -74.0708 48 -74.0708 49 -76.2731 50 -75.9484 51 -75.9484 52 -76.0486 53 -76.0486 54 -78.6780 55 -78.6780 56 -79.0336 57 -79.0336 58 -78.9739 59 -78.9739 60 -79.1865 61 -79.1865 62 -78.7310 63 -78.7310 64 -78.7554 65 -78.7554 66 -79.3866 67 -79.3866 68 -78.5820 69 -78.5820 70 -79.3731 71 -80.2960 72 -80.2960 73 -79.3082 74 -79.3082 75 -79.4678 76 -79.4678 77 -80.0247 78 -80.0247 79 -79.3010 80 -75.7505 81 -75.7505 82 -77.8265 83 -77.8265 84 -76.0067 85 -76.0067 86 -77.9575 87 -77.9575 88 -75.9974 89 -75.9974 90 -77.9679 91 -77.9679 92 -76.1942 93 -76.1942 94 -78.1337 95 -78.1337 96 -75.8631 97 -75.8631 98 -78.0155 99 -78.0155 100 -75.9126 101 -75.9126 102 -77.9068 103 -77.9068 104 -76.3321 105 -76.3321 106 -77.7575 107 -77.7575 108 -75.7379 109 -75.7379 110 -77.4167 111 -77.4167 112 -76.6406 113 -78.5325 114 -78.9704 115 -78.2299 116 -76.2646 117 -76.5146 118 -77.5005 119 -77.5005 120 -80.2004 121 -80.2004 122 -77.6718 123 -77.6718 124 -76.2905 125 -76.2905 126 -78.1907 127 -78.1907 128 -76.7367 129 -76.7367 130 -78.9109 131 -78.9109 132 -77.2128 133 -77.2128 134 -80.6169 135 -80.6169 136 -77.8206 137 -77.8206 138 -79.5944 139 -77.7996 140 -77.2252 141 -40.1009 142 -40.2620 143 -39.4830 144 -39.4830 145 -39.3351 146 -39.3351 147 -39.5753 148 -39.5753 149 -39.2793 150 -39.2793 151 -43.3135 152 -43.1377 153 -43.2803 154 -43.2803 155 -43.5142 156 -43.5142 157 -43.0767 158 -43.0767 159 -42.9071 160 -42.9071 161 -43.1625 162 -43.1625 163 -43.2414 164 -43.2414 165 -43.5873 166 -43.5873 167 -42.8185 168 -42.8185 169 -43.1233 170 -43.1796 171 -40.5093 172 -41.6000 173 -40.4822 174 -42.5787 175 -42.5369 176 -40.7555 177 -39.8832 178 -40.3217 179 -42.8753 180 -42.5583 181 -40.2202 182 -40.4065 183 -40.8771 184 -40.8771 185 -43.1774 186 -43.1774 187 -40.6030 188 -40.6030 189 -40.7891 190 -40.7891 191 -43.3111 192 -43.3111 193 -41.3756 194 -41.3756 195 -39.9825 196 -39.9825 197 -41.1664 198 -41.1664 199 -39.8905 200 -39.8905 201 -41.8297 202 -41.8297 203 -40.5132 204 -40.5132 205 -42.4845 206 -42.4845 207 -40.4646 208 -40.4646 209 -42.1837 210 -42.1837 211 -40.8351 212 -40.8351 213 -43.8145 214 -43.8145 215 -41.2471 216 -41.2471 217 -40.0552 218 -40.0552 219 -44.1370 220 -44.1370 221 -41.4896 222 -41.4896 223 -42.8728 224 -40.9678 225 -40.9823 226 -43.4441 227 -41.4305 228 -40.9470 229 -41.0907 230 -40.0204 231 -39.8573 232 -39.8573 233 -40.1027 234 -38.1024 235 -37.5414 236 -37.1255 237 -40.5145 238 -37.9236 239 -37.0438 240 -37.0438 241 -40.6205 242 -40.6205 243 -37.6574 244 -37.6574 245 -98.6360 246 -98.2217 247 -98.1234 248 -98.1234 249 -96.1014 250 -98.1191 251 -96.4795 252 -95.4651 253 -97.4696 254 -96.2480 255 -95.5224 256 -95.5224 257 -98.1630 258 -98.1630 259 -95.9276 260 -95.9276 E-fermi : -0.6591 XC(G=0): -5.2833 alpha+bet : -4.4302 Fermi energy: -0.6590656487 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7908 2.00000 2 -33.3340 2.00000 3 -33.3338 2.00000 4 -33.2265 2.00000 5 -32.8181 2.00000 6 -32.7479 2.00000 7 -32.5945 2.00000 8 -32.5943 2.00000 9 -30.8215 2.00000 10 -30.6574 2.00000 11 -30.3842 2.00000 12 -30.3842 2.00000 13 -30.2653 2.00000 14 -29.8634 2.00000 15 -29.7792 2.00000 16 -29.7791 2.00000 17 -28.0073 2.00000 18 -28.0005 2.00000 19 -27.4723 2.00000 20 -27.4672 2.00000 21 -26.7762 2.00000 22 -26.7705 2.00000 23 -26.6088 2.00000 24 -26.6033 2.00000 25 -25.1843 2.00000 26 -25.1831 2.00000 27 -24.9316 2.00000 28 -24.9249 2.00000 29 -24.8330 2.00000 30 -24.8296 2.00000 31 -24.7456 2.00000 32 -24.7433 2.00000 33 -24.6004 2.00000 34 -24.5954 2.00000 35 -24.5719 2.00000 36 -24.5688 2.00000 37 -24.2647 2.00000 38 -24.1635 2.00000 39 -24.1505 2.00000 40 -24.1205 2.00000 41 -24.1035 2.00000 42 -24.0956 2.00000 43 -23.9547 2.00000 44 -23.8288 2.00000 45 -23.8060 2.00000 46 -23.8036 2.00000 47 -23.7829 2.00000 48 -23.7404 2.00000 49 -23.6799 2.00000 50 -23.6315 2.00000 51 -23.5747 2.00000 52 -23.5543 2.00000 53 -23.3698 2.00000 54 -23.3203 2.00000 55 -23.2961 2.00000 56 -23.2900 2.00000 57 -23.2791 2.00000 58 -23.2730 2.00000 59 -23.2635 2.00000 60 -23.2633 2.00000 61 -23.1796 2.00000 62 -23.1501 2.00000 63 -23.1490 2.00000 64 -23.0058 2.00000 65 -22.9343 2.00000 66 -22.9172 2.00000 67 -22.6460 2.00000 68 -22.6421 2.00000 69 -22.6275 2.00000 70 -22.6198 2.00000 71 -22.5329 2.00000 72 -22.5303 2.00000 73 -22.4842 2.00000 74 -22.4471 2.00000 75 -22.4329 2.00000 76 -22.4205 2.00000 77 -22.3851 2.00000 78 -22.3816 2.00000 79 -22.3291 2.00000 80 -22.2906 2.00000 81 -22.2584 2.00000 82 -22.2544 2.00000 83 -22.2290 2.00000 84 -22.1106 2.00000 85 -22.1068 2.00000 86 -21.9183 2.00000 87 -21.8234 2.00000 88 -21.8200 2.00000 89 -21.4503 2.00000 90 -21.4288 2.00000 91 -21.3468 2.00000 92 -21.2859 2.00000 93 -21.0865 2.00000 94 -21.0430 2.00000 95 -20.9893 2.00000 96 -20.9854 2.00000 97 -20.7875 2.00000 98 -20.7774 2.00000 99 -20.7609 2.00000 100 -20.7477 2.00000 101 -20.6420 2.00000 102 -20.6395 2.00000 103 -20.6258 2.00000 104 -20.6024 2.00000 105 -20.5677 2.00000 106 -20.5557 2.00000 107 -20.4722 2.00000 108 -20.4314 2.00000 109 -20.4120 2.00000 110 -20.4059 2.00000 111 -20.2922 2.00000 112 -20.2807 2.00000 113 -19.1874 2.00000 114 -19.1833 2.00000 115 -19.1796 2.00000 116 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-0.008117 -0.002602 0.013838 2.58936 2.38418 6.37084 -0.008117 0.002602 0.013838 1.23927 14.33569 6.84783 0.004405 -0.005548 0.001893 1.23927 1.71991 6.84783 0.004405 0.005548 0.001893 7.89764 10.39239 7.08913 -0.001214 0.014836 0.027454 7.89764 5.66321 7.08913 -0.001214 -0.014836 0.027454 6.53465 9.67790 6.71542 0.019504 -0.018549 -0.029578 6.53465 6.37770 6.71542 0.019504 0.018549 -0.029578 0.74083 10.05596 3.89508 0.015643 0.018731 0.017912 0.74083 5.99964 3.89508 0.015643 -0.018731 0.017912 1.28935 11.18561 4.84571 -0.020096 -0.008603 -0.037834 1.28935 4.86999 4.84571 -0.020096 0.008603 -0.037834 2.53833 8.02780 1.66800 0.019449 0.000000 0.001532 3.84365 8.02780 0.75859 -0.001257 0.000000 0.029589 0.27099 0.00000 15.99413 0.011460 0.000000 0.000590 5.48775 8.02780 9.83557 0.001982 0.000000 0.009709 9.19282 0.00000 17.41018 0.001728 0.000000 -0.022271 6.39729 8.02780 8.57537 0.006378 0.000000 0.000260 6.29567 0.00000 6.28001 -0.017576 0.000000 -0.012079 1.09694 0.00000 9.63860 0.003810 0.000000 -0.032580 4.97497 8.02780 16.31052 -0.020787 0.000000 -0.006791 9.07058 8.02780 19.83359 -0.018019 0.000000 0.024156 5.75212 0.00000 7.73810 0.011458 0.000000 0.008852 1.61657 0.00000 8.15344 -0.033786 0.000000 0.005817 4.43912 8.02780 17.78857 -0.007240 0.000000 -0.001757 0.33643 8.02780 18.53492 -0.021925 0.000000 -0.017883 5.64141 2.49369 12.91045 0.014834 0.003832 -0.004884 5.64141 13.56191 12.91045 0.014834 -0.003832 -0.004884 1.42348 2.59991 2.58148 -0.009994 -0.012703 0.002581 1.42348 13.45569 2.58148 -0.009994 0.012703 0.002581 0.27753 10.39289 12.79850 0.010457 -0.012827 -0.002773 0.27753 5.66271 12.79850 0.010457 0.012827 -0.002773 6.43693 1.94968 14.16814 0.000087 -0.002138 -0.001530 6.43693 14.10592 14.16814 0.000087 0.002138 -0.001530 0.43786 2.11394 1.46475 -0.008306 -0.005280 -0.010756 0.43786 13.94166 1.46475 -0.008306 0.005280 -0.010756 8.94241 9.93882 11.58934 0.000232 -0.012306 0.002968 8.94241 6.11678 11.58934 0.000232 0.012306 0.002968 1.26418 5.94753 16.30302 0.009398 -0.021387 0.007237 1.26418 10.10807 16.30302 0.009398 0.021387 0.007237 4.74774 13.88829 9.47674 0.004024 -0.000197 -0.010852 4.74774 2.16731 9.47674 0.004024 0.000197 -0.010852 9.55103 6.38674 17.01742 -0.021922 0.027894 0.005864 9.55103 9.66886 17.01742 -0.021922 -0.027894 0.005864 6.11005 14.28210 8.84944 0.000199 0.007898 0.008958 6.11005 1.77350 8.84944 0.000199 -0.007898 0.008958 6.66506 2.13668 16.89409 0.043464 0.025805 0.018004 6.66506 13.91892 16.89409 0.043464 -0.025805 0.018004 9.31551 10.16301 9.14267 0.017020 -0.025662 -0.002908 9.31551 5.89259 9.14267 0.017020 0.025662 -0.002908 5.18070 1.62111 16.71099 0.012259 -0.020388 -0.035855 5.18070 14.43449 16.71099 0.012259 0.020388 -0.035855 1.18524 9.77051 8.79133 -0.001125 0.014115 -0.007815 1.18524 6.28509 8.79133 -0.001125 -0.014115 -0.007815 9.29002 2.05038 13.88094 -0.005937 -0.006565 0.006521 9.29002 14.00522 13.88094 -0.005937 0.006565 0.006521 7.21170 2.16588 1.70198 -0.011451 -0.061621 -0.025283 7.21170 13.88972 1.70198 -0.011451 0.061621 -0.025283 6.20978 10.05305 11.94417 -0.000918 0.001588 0.008844 6.20978 6.00255 11.94417 -0.000918 -0.001588 0.008844 0.09329 3.20847 14.86081 0.005544 -0.006522 0.010369 0.09329 12.84713 14.86081 0.005544 0.006522 0.010369 6.83217 3.69458 1.35046 -0.014592 0.001133 0.007094 6.83217 12.36102 1.35046 -0.014592 -0.001133 0.007094 5.97659 11.28460 11.02422 0.002982 0.002090 0.010964 5.97659 4.77100 11.02422 0.002982 -0.002090 0.010964 5.85407 0.00000 3.77257 -0.012759 0.000000 0.040363 1.23929 0.00000 11.88378 0.010437 0.000000 -0.040615 4.69246 8.02780 13.76827 -0.008820 0.000000 -0.010631 4.53165 0.00000 4.63523 -0.000733 0.000000 0.008907 2.67713 0.00000 11.12080 -0.017419 0.000000 -0.016328 3.33601 8.02780 14.59610 -0.026194 0.000000 0.000663 8.00457 8.02780 1.64707 -0.008654 0.000000 0.000194 4.53075 8.02780 4.08368 -0.017274 0.000000 0.001536 5.58770 13.08305 4.32142 0.004908 0.004282 0.009979 5.58770 2.97255 4.32142 0.004908 -0.004282 0.009979 0.05936 0.00000 4.12354 0.009224 0.000000 -0.006382 7.10052 0.00000 11.87005 -0.006539 0.000000 -0.008257 8.44295 8.02780 14.21978 0.005964 0.000000 0.005081 3.41342 0.00000 14.11204 0.011374 0.000000 0.005804 3.48521 0.00000 1.32866 -0.012453 0.000000 -0.010999 2.40155 8.02780 11.71231 -0.001170 0.000000 -0.022861 4.43649 4.98990 14.20588 -0.003059 0.011732 -0.004389 4.43649 11.06570 14.20588 -0.003059 -0.011732 -0.004389 2.77399 5.09087 1.99905 0.006382 0.003684 -0.000237 2.77399 10.96473 1.99905 0.006382 -0.003684 -0.000237 1.63310 12.87027 12.02291 0.006011 -0.008807 -0.011088 1.63310 3.18533 12.02291 0.006011 0.008807 -0.011088 1.27897 8.02780 3.36793 -0.012664 0.000000 -0.002198 7.52975 8.02780 4.94001 -0.011409 0.000000 -0.006015 2.78167 14.15293 3.76137 -0.003526 0.000850 -0.001134 2.78167 1.90267 3.76137 -0.003526 -0.000850 -0.001134 0.21782 0.00000 13.53678 -0.007460 0.000000 0.001922 6.55477 0.00000 1.88859 0.003423 0.000000 0.006249 5.65034 8.02780 11.90224 0.006477 0.000000 0.005134 6.43788 0.00000 14.92164 0.000805 0.000000 0.003776 0.49496 0.00000 0.99447 -0.009549 0.000000 0.008508 9.01413 8.02780 10.42929 -0.009972 0.000000 0.009020 1.56015 6.22093 14.08069 -0.004839 -0.004076 0.006226 1.56015 9.83467 14.08069 -0.004839 0.004076 0.006226 5.65299 5.87820 1.32838 0.009464 0.018437 -0.002257 5.65299 10.17740 1.32838 0.009464 -0.018437 -0.002257 4.41514 14.25245 11.42760 0.000087 -0.008213 0.019818 4.41514 1.80315 11.42760 0.000087 0.008213 0.019818 ----------------------------------------------------------------------------------- total drift: 0.045593 0.000000 -0.075764 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8493837598 eV energy without entropy= -1366.8134016526 energy(sigma->0) = -1366.83139271 d Force = 0.5796368E-02[ 0.371E-02, 0.789E-02] d Energy = 0.5828727E-02-0.324E-04 d Force = 0.1565191E+03[ 0.157E+03, 0.157E+03] d Ewald = 0.1565191E+03 0.274E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005829 1 .order -0.005796 -0.007887 -0.003705 (g-gl).g = 0.250E-01 g.g = 0.267E-01 gl.gl = 0.239E-01 g(Force) = 0.267E-01 g(Stress)= 0.000E+00 ortho = 0.340E-03 gamma = 1.04375 trial = 0.29180 opt step = 0.55035 (harmonic = 0.55035) maximal distance =0.02340444 next E = -1366.850993 (d E = -0.00744) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2266592E-02 (-0.2520232E+00) number of electron 1119.9999931 magnetization augmentation part 69.9541631 magnetization free energy = -0.134495384939E+04 energy without entropy= -0.134491844317E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5593152E-02 (-0.6129746E-02) number of electron 1119.9999931 magnetization augmentation part 69.9477261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8942 0.8942 free energy = -0.134495944254E+04 energy without entropy= -0.134492286708E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.8527872E-04 (-0.6509342E-03) number of electron 1119.9999931 magnetization augmentation part 69.9683870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7051 0.9434 0.4668 free energy = -0.134495952782E+04 energy without entropy= -0.134492697900E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.3924883E-03 (-0.3372611E-03) number of electron 1119.9999931 magnetization augmentation part 69.9144048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7006 0.9747 0.9747 0.1524 free energy = -0.134495992031E+04 energy without entropy= -0.134491779175E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.5036101E-03 (-0.2549471E-03) number of electron 1119.9999931 magnetization augmentation part 69.9654822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8705 2.0162 0.9855 0.3462 0.1342 free energy = -0.134495941670E+04 energy without entropy= -0.134492623567E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3568802E-03 (-0.2770581E-03) number of electron 1119.9999931 magnetization augmentation part 69.9527409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9353 2.2019 0.9996 0.9996 0.3414 0.1341 free energy = -0.134495905982E+04 energy without entropy= -0.134492346408E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.1304792E-04 (-0.1385938E-04) number of electron 1119.9999931 magnetization augmentation part 69.9527409 magnetization free energy = -0.134495907287E+04 energy without entropy= -0.134492310445E+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 -40.1586 2 -40.0477 3 -39.8553 4 -39.8553 5 -44.3172 6 -44.3172 7 -42.9517 8 -42.9517 9 -42.8961 10 -42.9363 11 -41.4677 12 -41.4677 13 -39.9349 14 -39.9349 15 -42.8223 16 -42.8223 17 -94.9001 18 -94.9001 19 -94.8965 20 -94.8965 21 -99.5567 22 -99.5567 23 -99.1145 24 -99.1145 25 -96.5516 26 -96.5516 27 -98.3971 28 -98.3971 29 -96.2480 30 -96.2480 31 -98.2036 32 -98.2036 33 -74.7377 34 -74.7377 35 -74.7180 36 -74.7180 37 -74.6581 38 -74.6581 39 -74.7782 40 -74.7782 41 -74.8093 42 -74.8093 43 -74.6138 44 -74.6138 45 -74.0744 46 -74.0744 47 -74.0732 48 -74.0732 49 -76.2707 50 -75.9421 51 -75.9421 52 -76.0498 53 -76.0498 54 -78.6765 55 -78.6765 56 -79.0358 57 -79.0358 58 -78.9789 59 -78.9789 60 -79.1913 61 -79.1913 62 -78.7288 63 -78.7288 64 -78.7573 65 -78.7573 66 -79.3855 67 -79.3855 68 -78.5842 69 -78.5842 70 -79.3749 71 -80.2946 72 -80.2946 73 -79.3117 74 -79.3117 75 -79.4694 76 -79.4694 77 -80.0241 78 -80.0241 79 -79.2990 80 -75.7474 81 -75.7474 82 -77.8330 83 -77.8330 84 -76.0015 85 -76.0015 86 -77.9596 87 -77.9596 88 -75.9940 89 -75.9940 90 -77.9681 91 -77.9681 92 -76.1968 93 -76.1968 94 -78.1497 95 -78.1497 96 -75.8625 97 -75.8625 98 -78.0216 99 -78.0216 100 -75.9105 101 -75.9105 102 -77.9091 103 -77.9091 104 -76.3314 105 -76.3314 106 -77.7541 107 -77.7541 108 -75.7418 109 -75.7418 110 -77.4130 111 -77.4130 112 -76.6372 113 -78.5339 114 -78.9808 115 -78.2327 116 -76.2589 117 -76.5180 118 -77.5004 119 -77.5004 120 -80.1993 121 -80.1993 122 -77.6716 123 -77.6716 124 -76.2878 125 -76.2878 126 -78.1963 127 -78.1963 128 -76.7379 129 -76.7379 130 -78.9140 131 -78.9140 132 -77.2106 133 -77.2106 134 -80.6144 135 -80.6144 136 -77.8201 137 -77.8201 138 -79.5950 139 -77.8076 140 -77.2203 141 -40.1030 142 -40.2639 143 -39.4821 144 -39.4821 145 -39.3297 146 -39.3297 147 -39.5633 148 -39.5633 149 -39.2824 150 -39.2824 151 -43.3167 152 -43.1271 153 -43.2710 154 -43.2710 155 -43.5035 156 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-40.1058 234 -38.1071 235 -37.5414 236 -37.1269 237 -40.5137 238 -37.9253 239 -37.0428 240 -37.0428 241 -40.6210 242 -40.6210 243 -37.6612 244 -37.6612 245 -98.6386 246 -98.2304 247 -98.1252 248 -98.1252 249 -96.1038 250 -98.1203 251 -96.4789 252 -95.4680 253 -97.4692 254 -96.2537 255 -95.5217 256 -95.5217 257 -98.1640 258 -98.1640 259 -95.9314 260 -95.9314 E-fermi : -0.6588 XC(G=0): -5.2829 alpha+bet : -4.4302 Fermi energy: -0.6588451588 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7910 2.00000 2 -33.3344 2.00000 3 -33.3343 2.00000 4 -33.2257 2.00000 5 -32.8210 2.00000 6 -32.7490 2.00000 7 -32.5946 2.00000 8 -32.5944 2.00000 9 -30.8262 2.00000 10 -30.6590 2.00000 11 -30.3878 2.00000 12 -30.3878 2.00000 13 -30.2654 2.00000 14 -29.8648 2.00000 15 -29.7782 2.00000 16 -29.7780 2.00000 17 -28.0122 2.00000 18 -28.0054 2.00000 19 -27.4757 2.00000 20 -27.4706 2.00000 21 -26.7805 2.00000 22 -26.7747 2.00000 23 -26.6118 2.00000 24 -26.6063 2.00000 25 -25.1791 2.00000 26 -25.1779 2.00000 27 -24.9274 2.00000 28 -24.9207 2.00000 29 -24.8253 2.00000 30 -24.8218 2.00000 31 -24.7435 2.00000 32 -24.7412 2.00000 33 -24.5970 2.00000 34 -24.5919 2.00000 35 -24.5685 2.00000 36 -24.5654 2.00000 37 -24.2555 2.00000 38 -24.1691 2.00000 39 -24.1561 2.00000 40 -24.1262 2.00000 41 -24.1028 2.00000 42 -24.1018 2.00000 43 -23.9522 2.00000 44 -23.8334 2.00000 45 -23.8119 2.00000 46 -23.8077 2.00000 47 -23.7878 2.00000 48 -23.7429 2.00000 49 -23.6824 2.00000 50 -23.6378 2.00000 51 -23.5801 2.00000 52 -23.5592 2.00000 53 -23.3694 2.00000 54 -23.3201 2.00000 55 -23.2978 2.00000 56 -23.2916 2.00000 57 -23.2800 2.00000 58 -23.2741 2.00000 59 -23.2647 2.00000 60 -23.2645 2.00000 61 -23.1812 2.00000 62 -23.1550 2.00000 63 -23.1516 2.00000 64 -23.0071 2.00000 65 -22.9426 2.00000 66 -22.9256 2.00000 67 -22.6493 2.00000 68 -22.6427 2.00000 69 -22.6262 2.00000 70 -22.6188 2.00000 71 -22.5340 2.00000 72 -22.5309 2.00000 73 -22.4936 2.00000 74 -22.4587 2.00000 75 -22.4362 2.00000 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0.010009 0.008291 9.55032 9.66807 17.01985 0.011705 -0.010009 0.008291 6.10994 14.28130 8.84789 -0.001579 0.009341 0.012493 6.10994 1.77430 8.84789 -0.001579 -0.009341 0.012493 6.66979 2.13831 16.89892 0.082853 0.027841 0.001146 6.66979 13.91729 16.89892 0.082853 -0.027841 0.001146 9.31906 10.15954 9.14408 0.014025 -0.025828 -0.000094 9.31906 5.89606 9.14408 0.014025 0.025828 -0.000094 5.18770 1.62073 16.70875 0.015521 -0.020080 -0.035248 5.18770 14.43487 16.70875 0.015521 0.020080 -0.035248 1.18817 9.77070 8.78850 0.010873 0.004128 -0.002327 1.18817 6.28490 8.78850 0.010873 -0.004128 -0.002327 9.29012 2.05017 13.88084 -0.008149 0.015218 0.008271 9.29012 14.00543 13.88084 -0.008149 -0.015218 0.008271 7.20786 2.16698 1.70035 -0.013602 -0.050186 -0.025712 7.20786 13.88862 1.70035 -0.013602 0.050186 -0.025712 6.20986 10.05267 11.94398 -0.002339 -0.013543 0.012529 6.20986 6.00293 11.94398 -0.002339 0.013543 0.012529 0.09423 3.20755 14.86120 0.008228 -0.000650 0.018863 0.09423 12.84805 14.86120 0.008228 0.000650 0.018863 6.83001 3.69824 1.35200 -0.013882 -0.011693 0.009429 6.83001 12.35736 1.35200 -0.013882 0.011693 0.009429 5.97732 11.28476 11.02482 0.008303 -0.002383 0.027146 5.97732 4.77084 11.02482 0.008303 0.002383 0.027146 5.85170 0.00000 3.77141 -0.020780 0.000000 0.073092 1.23877 0.00000 11.88263 0.005646 0.000000 -0.029310 4.69227 8.02780 13.76988 -0.019915 0.000000 0.018170 4.52738 0.00000 4.63315 0.075182 0.000000 0.019466 2.67686 0.00000 11.11952 -0.036944 0.000000 -0.016578 3.33458 8.02780 14.59714 0.005240 0.000000 0.005080 8.00387 8.02780 1.64543 -0.010090 0.000000 -0.001511 4.52859 8.02780 4.08269 -0.015174 0.000000 -0.001609 5.58668 13.08565 4.32239 0.002593 0.004836 0.012263 5.58668 2.96995 4.32239 0.002593 -0.004836 0.012263 0.05753 0.00000 4.12250 0.007731 0.000000 -0.009118 7.10002 0.00000 11.86996 -0.007173 0.000000 -0.005819 8.44284 8.02780 14.22165 0.006689 0.000000 0.007462 3.41396 0.00000 14.11124 0.007001 0.000000 0.009064 3.48259 0.00000 1.32748 -0.007658 0.000000 -0.012473 2.40045 8.02780 11.71206 -0.000785 0.000000 -0.018966 4.43595 4.98968 14.20687 -0.001063 0.011153 -0.005257 4.43595 11.06592 14.20687 -0.001063 -0.011153 -0.005257 2.77381 5.08944 1.99827 0.004933 0.002923 0.000769 2.77381 10.96616 1.99827 0.004933 -0.002923 0.000769 1.63263 12.87094 12.02290 0.005129 -0.010049 -0.009523 1.63263 3.18466 12.02290 0.005129 0.010049 -0.009523 1.27808 8.02780 3.36726 -0.010679 0.000000 -0.005881 7.52807 8.02780 4.93875 -0.011421 0.000000 -0.004720 2.77955 14.15298 3.75948 -0.002602 0.000104 -0.000632 2.77955 1.90262 3.75948 -0.002602 -0.000104 -0.000632 0.21673 0.00000 13.53667 -0.003976 0.000000 -0.000762 6.55245 0.00000 1.88818 0.003199 0.000000 0.008080 5.64976 8.02780 11.90409 0.006209 0.000000 0.002103 6.43712 0.00000 14.92262 0.001087 0.000000 0.000822 0.49301 0.00000 0.99160 -0.011297 0.000000 0.009274 9.01331 8.02780 10.42888 -0.010727 0.000000 0.008210 1.56024 6.22083 14.08213 -0.005800 -0.004063 0.002885 1.56024 9.83477 14.08213 -0.005800 0.004063 0.002885 5.65163 5.87827 1.32564 0.015118 0.016992 0.002469 5.65163 10.17733 1.32564 0.015118 -0.016992 0.002469 4.41503 14.25251 11.42746 0.001299 -0.008635 0.022991 4.41503 1.80309 11.42746 0.001299 0.008635 0.022991 ----------------------------------------------------------------------------------- total drift: -0.021559 0.000000 -0.082250 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8511984440 eV energy without entropy= -1366.8152300316 energy(sigma->0) = -1366.83321424 d Force = 0.1770904E-02[ 0.259E-03, 0.328E-02] d Energy = 0.1814684E-02-0.438E-04 d Force = 0.1386756E+03[ 0.139E+03, 0.139E+03] d Ewald = 0.1386756E+03 0.169E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5665723E-02 (-0.3483695E+00) number of electron 1119.9999930 magnetization augmentation part 69.9447934 magnetization free energy = -0.134496472554E+04 energy without entropy= -0.134492840339E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8231869E-02 (-0.8296883E-02) number of electron 1119.9999930 magnetization augmentation part 69.9787459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6780 0.6780 free energy = -0.134497295741E+04 energy without entropy= -0.134494354708E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.7535561E-02 (-0.3497428E-03) number of electron 1119.9999929 magnetization augmentation part 69.8260513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5248 0.9134 0.1361 free energy = -0.134498049297E+04 energy without entropy= -0.134492960508E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.8599660E-02 (-0.1688149E-03) number of electron 1119.9999930 magnetization augmentation part 69.9627076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9866 1.8467 0.9894 0.1236 free energy = -0.134497189331E+04 energy without entropy= -0.134493941888E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1714036E-03 (-0.3349497E-03) number of electron 1119.9999930 magnetization augmentation part 69.9440019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9026 2.0881 0.9890 0.1233 0.4101 free energy = -0.134497206471E+04 energy without entropy= -0.134493567423E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1344175E-03 (-0.3293744E-03) number of electron 1119.9999930 magnetization augmentation part 69.9450372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9242 2.2776 0.9528 0.9528 0.1233 0.3146 free energy = -0.134497193030E+04 energy without entropy= -0.134493572334E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3096000E-04 (-0.3637880E-04) number of electron 1119.9999930 magnetization augmentation part 69.9450372 magnetization free energy = -0.134497189934E+04 energy without entropy= -0.134493621718E+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 -40.1562 2 -40.0496 3 -39.8596 4 -39.8596 5 -44.3159 6 -44.3159 7 -42.9538 8 -42.9538 9 -42.9003 10 -42.9384 11 -41.4676 12 -41.4676 13 -39.9329 14 -39.9329 15 -42.8259 16 -42.8259 17 -94.9005 18 -94.9005 19 -94.8990 20 -94.8990 21 -99.5633 22 -99.5633 23 -99.1175 24 -99.1175 25 -96.5457 26 -96.5457 27 -98.3973 28 -98.3973 29 -96.2472 30 -96.2472 31 -98.2050 32 -98.2050 33 -74.7404 34 -74.7404 35 -74.7211 36 -74.7211 37 -74.6480 38 -74.6480 39 -74.7770 40 -74.7770 41 -74.8126 42 -74.8126 43 -74.6219 44 -74.6219 45 -74.0788 46 -74.0788 47 -74.0710 48 -74.0710 49 -76.2731 50 -75.9383 51 -75.9383 52 -76.0475 53 -76.0475 54 -78.6861 55 -78.6861 56 -79.0471 57 -79.0471 58 -78.9804 59 -78.9804 60 -79.1924 61 -79.1924 62 -78.7318 63 -78.7318 64 -78.7513 65 -78.7513 66 -79.3890 67 -79.3890 68 -78.5842 69 -78.5842 70 -79.3745 71 -80.2937 72 -80.2937 73 -79.3134 74 -79.3134 75 -79.4692 76 -79.4692 77 -80.0252 78 -80.0252 79 -79.3005 80 -75.7583 81 -75.7583 82 -77.8357 83 -77.8357 84 -75.9983 85 -75.9983 86 -77.9559 87 -77.9559 88 -75.9891 89 -75.9891 90 -77.9708 91 -77.9708 92 -76.1896 93 -76.1896 94 -78.1480 95 -78.1480 96 -75.8609 97 -75.8609 98 -78.0230 99 -78.0230 100 -75.9111 101 -75.9111 102 -77.9155 103 -77.9155 104 -76.3283 105 -76.3283 106 -77.7584 107 -77.7584 108 -75.7278 109 -75.7278 110 -77.4099 111 -77.4099 112 -76.6316 113 -78.5353 114 -78.9873 115 -78.2363 116 -76.2540 117 -76.5160 118 -77.5022 119 -77.5022 120 -80.1966 121 -80.1966 122 -77.6708 123 -77.6708 124 -76.2839 125 -76.2839 126 -78.1952 127 -78.1952 128 -76.7398 129 -76.7398 130 -78.9143 131 -78.9143 132 -77.2076 133 -77.2076 134 -80.6083 135 -80.6083 136 -77.8194 137 -77.8194 138 -79.6012 139 -77.8095 140 -77.2140 141 -40.1045 142 -40.2656 143 -39.4785 144 -39.4785 145 -39.3207 146 -39.3207 147 -39.5739 148 -39.5739 149 -39.2731 150 -39.2731 151 -43.3101 152 -43.1301 153 -43.2585 154 -43.2585 155 -43.4970 156 -43.4970 157 -43.0959 158 -43.0959 159 -42.9175 160 -42.9175 161 -43.1626 162 -43.1626 163 -43.2471 164 -43.2471 165 -43.5819 166 -43.5819 167 -42.8304 168 -42.8304 169 -43.1128 170 -43.1785 171 -40.5014 172 -41.5962 173 -40.4852 174 -42.5742 175 -42.5504 176 -40.7708 177 -39.8731 178 -40.3250 179 -42.8916 180 -42.5649 181 -40.2032 182 -40.4281 183 -40.8775 184 -40.8775 185 -43.1732 186 -43.1732 187 -40.5966 188 -40.5966 189 -40.7860 190 -40.7860 191 -43.3047 192 -43.3047 193 -41.3701 194 -41.3701 195 -39.9811 196 -39.9811 197 -41.1778 198 -41.1778 199 -39.8725 200 -39.8725 201 -41.8333 202 -41.8333 203 -40.5063 204 -40.5063 205 -42.4910 206 -42.4910 207 -40.4714 208 -40.4714 209 -42.1914 210 -42.1914 211 -40.8255 212 -40.8255 213 -43.7890 214 -43.7890 215 -41.2486 216 -41.2486 217 -40.0438 218 -40.0438 219 -44.1242 220 -44.1242 221 -41.4907 222 -41.4907 223 -42.8766 224 -40.9951 225 -40.9612 226 -43.4400 227 -41.4382 228 -40.9147 229 -41.0916 230 -40.0218 231 -39.8576 232 -39.8576 233 -40.1078 234 -38.1084 235 -37.5388 236 -37.1205 237 -40.5139 238 -37.9267 239 -37.0412 240 -37.0412 241 -40.6219 242 -40.6219 243 -37.6616 244 -37.6616 245 -98.6363 246 -98.2403 247 -98.1259 248 -98.1259 249 -96.0981 250 -98.1227 251 -96.4778 252 -95.4694 253 -97.4714 254 -96.2578 255 -95.5214 256 -95.5214 257 -98.1670 258 -98.1670 259 -95.9300 260 -95.9300 E-fermi : -0.6595 XC(G=0): -5.2835 alpha+bet : -4.4302 Fermi energy: -0.6594710536 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7918 2.00000 2 -33.3353 2.00000 3 -33.3351 2.00000 4 -33.2260 2.00000 5 -32.8230 2.00000 6 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9.84330 3.99827 -0.018512 0.026876 -0.041880 7.74873 6.21230 3.99827 -0.018512 -0.026876 -0.041880 2.59100 13.67069 6.37327 0.013690 -0.010290 -0.025938 2.59100 2.38491 6.37327 0.013690 0.010290 -0.025938 1.23971 14.33492 6.84632 -0.013522 0.005733 -0.010717 1.23971 1.72068 6.84632 -0.013522 -0.005733 -0.010717 7.90824 10.40332 7.10102 0.020346 0.014887 0.021662 7.90824 5.65228 7.10102 0.020346 -0.014887 0.021662 6.55855 9.67814 6.70339 0.019783 -0.018059 -0.027559 6.55855 6.37746 6.70339 0.019783 0.018059 -0.027559 0.73860 10.05626 3.89082 0.021551 0.039545 0.024842 0.73860 5.99934 3.89082 0.021551 -0.039545 0.024842 1.28978 11.18534 4.84096 0.000843 -0.004264 0.001265 1.28978 4.87026 4.84096 0.000843 0.004264 0.001265 2.53734 8.02780 1.66327 0.024912 0.000000 -0.037763 3.83919 8.02780 0.74976 -0.000695 0.000000 0.025040 0.27190 0.00000 15.99410 0.006635 0.000000 0.004903 5.48780 8.02780 9.83753 0.001886 0.000000 -0.015694 9.19253 0.00000 17.40981 -0.035240 0.000000 -0.006795 6.39736 8.02780 8.57588 -0.017751 0.000000 0.009300 6.29328 0.00000 6.27881 -0.016509 0.000000 0.007546 1.09703 0.00000 9.63667 0.006401 0.000000 -0.006671 4.97197 8.02780 16.31432 -0.018245 0.000000 -0.016724 9.07084 8.02780 19.83516 -0.017765 0.000000 0.035127 5.75011 0.00000 7.73725 0.004274 0.000000 0.013531 1.61590 0.00000 8.15184 -0.031330 0.000000 0.004126 4.43822 8.02780 17.79295 0.015918 0.000000 -0.014205 0.33548 8.02780 18.53731 0.057956 0.000000 -0.044128 5.64268 2.49430 12.91041 0.019166 0.002040 0.003943 5.64268 13.56130 12.91041 0.019166 -0.002040 0.003943 1.41740 2.59649 2.57697 -0.019585 -0.010263 -0.006893 1.41740 13.45911 2.57697 -0.019585 0.010263 -0.006893 0.27774 10.39351 12.80079 -0.000982 -0.009762 -0.012425 0.27774 5.66209 12.80079 -0.000982 0.009762 -0.012425 6.43808 1.95020 14.16950 -0.004818 0.013299 -0.015470 6.43808 14.10540 14.16950 -0.004818 -0.013299 -0.015470 0.42947 2.11145 1.46041 -0.000346 0.000662 -0.003677 0.42947 13.94415 1.46041 -0.000346 -0.000662 -0.003677 8.94332 9.93666 11.59110 0.003109 0.009231 0.016840 8.94332 6.11894 11.59110 0.003109 -0.009231 0.016840 1.26154 5.94675 16.30431 0.010800 -0.018059 -0.007851 1.26154 10.10885 16.30431 0.010800 0.018059 -0.007851 4.74943 13.88629 9.47759 -0.012228 0.004482 0.012721 4.74943 2.16931 9.47759 -0.012228 -0.004482 0.012721 9.54968 6.38862 17.02281 0.024839 0.000678 0.005970 9.54968 9.66698 17.02281 0.024839 -0.000678 0.005970 6.10978 14.28052 8.84629 -0.017143 -0.000026 0.008383 6.10978 1.77508 8.84629 -0.017143 0.000026 0.008383 6.67668 2.14066 16.90457 0.029590 0.029916 0.026699 6.67668 13.91494 16.90457 0.029590 -0.029916 0.026699 9.32344 10.15506 9.14573 -0.000188 -0.027239 0.012788 9.32344 5.90054 9.14573 -0.000188 0.027239 0.012788 5.19612 1.61995 16.70555 0.020797 -0.017296 -0.031762 5.19612 14.43565 16.70555 0.020797 0.017296 -0.031762 1.19176 9.77100 8.78517 0.022860 -0.005638 0.002905 1.19176 6.28460 8.78517 0.022860 0.005638 0.002905 9.29011 2.05018 13.88087 -0.009061 0.010476 0.006424 9.29011 14.00542 13.88087 -0.009061 -0.010476 0.006424 7.20315 2.16743 1.69804 -0.004849 0.025195 -0.005793 7.20315 13.88817 1.69804 -0.004849 -0.025195 -0.005793 6.20991 10.05200 11.94397 -0.002750 -0.014154 0.014841 6.20991 6.00360 11.94397 -0.002750 0.014154 0.014841 0.09546 3.20646 14.86196 -0.000579 0.000347 0.001371 0.09546 12.84914 14.86196 -0.000579 -0.000347 0.001371 6.82726 3.70231 1.35395 -0.020151 -0.014417 0.004137 6.82726 12.35329 1.35395 -0.020151 0.014417 0.004137 5.97832 11.28492 11.02598 0.002133 0.001465 0.014828 5.97832 4.77068 11.02598 0.002133 -0.001465 0.014828 5.84860 0.00000 3.77126 -0.016970 0.000000 0.044550 1.23826 0.00000 11.88080 -0.008671 0.000000 0.013766 4.69172 8.02780 13.77206 -0.022369 0.000000 0.029229 4.52365 0.00000 4.63106 0.034746 0.000000 0.013637 2.67594 0.00000 11.11775 -0.023944 0.000000 -0.005107 3.33300 8.02780 14.59843 0.053629 0.000000 0.011902 8.00288 8.02780 1.64348 -0.012640 0.000000 -0.002554 4.52583 8.02780 4.08151 -0.007228 0.000000 -0.001835 5.58554 13.08877 4.32372 0.004267 0.001216 0.009262 5.58554 2.96683 4.32372 0.004267 -0.001216 0.009262 0.05552 0.00000 4.12113 0.012956 0.000000 -0.012707 7.09933 0.00000 11.86977 -0.006204 0.000000 -0.005160 8.44281 8.02780 14.22394 0.005217 0.000000 0.006891 3.41472 0.00000 14.11045 0.002380 0.000000 0.011046 3.47942 0.00000 1.32591 -0.003687 0.000000 -0.015578 2.39915 8.02780 11.71145 -0.002485 0.000000 -0.012539 4.43531 4.98962 14.20795 0.001829 0.009633 -0.008793 4.43531 11.06598 14.20795 0.001829 -0.009633 -0.008793 2.77367 5.08782 1.99737 0.003324 0.000515 0.002205 2.77367 10.96778 1.99737 0.003324 -0.000515 0.002205 1.63218 12.87155 12.02273 0.006435 -0.010112 -0.004562 1.63218 3.18405 12.02273 0.006435 0.010112 -0.004562 1.27688 8.02780 3.36638 -0.010701 0.000000 -0.005724 7.52592 8.02780 4.93720 -0.013769 0.000000 -0.001456 2.77705 14.15303 3.75727 -0.002118 -0.000997 -0.000537 2.77705 1.90257 3.75727 -0.002118 0.000997 -0.000537 0.21541 0.00000 13.53652 -0.002589 0.000000 -0.002032 6.54979 0.00000 1.88783 0.005743 0.000000 0.005926 5.64919 8.02780 11.90628 0.005694 0.000000 -0.002027 6.43626 0.00000 14.92377 0.001819 0.000000 -0.000661 0.49054 0.00000 0.98842 -0.013431 0.000000 0.010194 9.01219 8.02780 10.42854 -0.011611 0.000000 0.008552 1.56024 6.22064 14.08385 -0.007876 -0.003913 -0.002066 1.56024 9.83496 14.08385 -0.007876 0.003913 -0.002066 5.65030 5.87864 1.32249 0.019852 0.016555 0.008250 5.65030 10.17696 1.32249 0.019852 -0.016555 0.008250 4.41492 14.25244 11.42767 0.001949 -0.009230 0.020802 4.41492 1.80316 11.42767 0.001949 0.009230 0.020802 ----------------------------------------------------------------------------------- total drift: 0.021106 0.000000 -0.200314 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8575121353 eV energy without entropy= -1366.8218299841 energy(sigma->0) = -1366.83967106 d Force = 0.6205141E-02[ 0.401E-02, 0.840E-02] d Energy = 0.6313691E-02-0.109E-03 d Force = 0.1678694E+03[ 0.168E+03, 0.168E+03] d Ewald = 0.1678694E+03-0.457E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006314 1 .order -0.006205 -0.008396 -0.004015 (g-gl).g = 0.234E-01 g.g = 0.236E-01 gl.gl = 0.267E-01 g(Force) = 0.236E-01 g(Stress)= 0.000E+00 ortho = 0.100E-02 gamma = 0.87721 trial = 0.34351 opt step = 0.65830 (harmonic = 0.65830) maximal distance =0.02472777 next E = -1366.859243 (d E = -0.00804) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1856173E-02 (-0.2927144E+00) number of electron 1119.9999930 magnetization augmentation part 69.9407350 magnetization free energy = -0.134497378647E+04 energy without entropy= -0.134493763100E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6961111E-02 (-0.7007474E-02) number of electron 1119.9999930 magnetization augmentation part 69.9721838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6722 0.6722 free energy = -0.134498074758E+04 energy without entropy= -0.134495095911E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.6252449E-02 (-0.3089685E-03) number of electron 1119.9999929 magnetization augmentation part 69.8324634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5231 0.9100 0.1361 free energy = -0.134498700003E+04 energy without entropy= -0.134493691431E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.7164894E-02 (-0.1368370E-03) number of electron 1119.9999930 magnetization augmentation part 69.9571961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 1.7908 0.9899 0.1238 free energy = -0.134497983513E+04 energy without entropy= -0.134494719118E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1890987E-03 (-0.3208825E-03) number of electron 1119.9999930 magnetization augmentation part 69.9399927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8988 2.0879 0.9891 0.1234 0.3947 free energy = -0.134498002423E+04 energy without entropy= -0.134494378883E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1544103E-03 (-0.3244609E-03) number of electron 1119.9999930 magnetization augmentation part 69.9413104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9248 2.2743 0.9557 0.9557 0.1235 0.3147 free energy = -0.134497986982E+04 energy without entropy= -0.134494386027E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2342870E-04 (-0.2978406E-04) number of electron 1119.9999930 magnetization augmentation part 69.9413104 magnetization free energy = -0.134497984639E+04 energy without entropy= -0.134494429275E+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 -40.1542 2 -40.0514 3 -39.8641 4 -39.8641 5 -44.3146 6 -44.3146 7 -42.9556 8 -42.9556 9 -42.9035 10 -42.9402 11 -41.4673 12 -41.4673 13 -39.9309 14 -39.9309 15 -42.8289 16 -42.8289 17 -94.9003 18 -94.9003 19 -94.9005 20 -94.9005 21 -99.5685 22 -99.5685 23 -99.1197 24 -99.1197 25 -96.5411 26 -96.5411 27 -98.3973 28 -98.3973 29 -96.2465 30 -96.2465 31 -98.2062 32 -98.2062 33 -74.7429 34 -74.7429 35 -74.7227 36 -74.7227 37 -74.6380 38 -74.6380 39 -74.7753 40 -74.7753 41 -74.8144 42 -74.8144 43 -74.6292 44 -74.6292 45 -74.0832 46 -74.0832 47 -74.0683 48 -74.0683 49 -76.2759 50 -75.9353 51 -75.9353 52 -76.0454 53 -76.0454 54 -78.6945 55 -78.6945 56 -79.0571 57 -79.0571 58 -78.9813 59 -78.9813 60 -79.1931 61 -79.1931 62 -78.7343 63 -78.7343 64 -78.7459 65 -78.7459 66 -79.3920 67 -79.3920 68 -78.5841 69 -78.5841 70 -79.3739 71 -80.2929 72 -80.2929 73 -79.3149 74 -79.3149 75 -79.4686 76 -79.4686 77 -80.0262 78 -80.0262 79 -79.3020 80 -75.7680 81 -75.7680 82 -77.8380 83 -77.8380 84 -75.9955 85 -75.9955 86 -77.9524 87 -77.9524 88 -75.9849 89 -75.9849 90 -77.9730 91 -77.9730 92 -76.1831 93 -76.1831 94 -78.1463 95 -78.1463 96 -75.8593 97 -75.8593 98 -78.0242 99 -78.0242 100 -75.9114 101 -75.9114 102 -77.9212 103 -77.9212 104 -76.3257 105 -76.3257 106 -77.7618 107 -77.7618 108 -75.7150 109 -75.7150 110 -77.4068 111 -77.4068 112 -76.6261 113 -78.5366 114 -78.9928 115 -78.2392 116 -76.2498 117 -76.5140 118 -77.5035 119 -77.5035 120 -80.1942 121 -80.1942 122 -77.6700 123 -77.6700 124 -76.2803 125 -76.2803 126 -78.1938 127 -78.1938 128 -76.7417 129 -76.7417 130 -78.9145 131 -78.9145 132 -77.2044 133 -77.2044 134 -80.6029 135 -80.6029 136 -77.8185 137 -77.8185 138 -79.6071 139 -77.8105 140 -77.2081 141 -40.1067 142 -40.2681 143 -39.4762 144 -39.4762 145 -39.3130 146 -39.3130 147 -39.5841 148 -39.5841 149 -39.2645 150 -39.2645 151 -43.3038 152 -43.1326 153 -43.2472 154 -43.2472 155 -43.4911 156 -43.4911 157 -43.1035 158 -43.1035 159 -42.9224 160 -42.9224 161 -43.1609 162 -43.1609 163 -43.2399 164 -43.2399 165 -43.5822 166 -43.5822 167 -42.8407 168 -42.8407 169 -43.1225 170 -43.1607 171 -40.5006 172 -41.5943 173 -40.4870 174 -42.5716 175 -42.5545 176 -40.7845 177 -39.8770 178 -40.3155 179 -42.8961 180 -42.5727 181 -40.1824 182 -40.4367 183 -40.8845 184 -40.8845 185 -43.1707 186 -43.1707 187 -40.5913 188 -40.5913 189 -40.7859 190 -40.7859 191 -43.2977 192 -43.2977 193 -41.3681 194 -41.3681 195 -39.9765 196 -39.9765 197 -41.1769 198 -41.1769 199 -39.8654 200 -39.8654 201 -41.8271 202 -41.8271 203 -40.4915 204 -40.4915 205 -42.4937 206 -42.4937 207 -40.4737 208 -40.4737 209 -42.1927 210 -42.1927 211 -40.8228 212 -40.8228 213 -43.7676 214 -43.7676 215 -41.2470 216 -41.2470 217 -40.0342 218 -40.0342 219 -44.1191 220 -44.1191 221 -41.4950 222 -41.4950 223 -42.8904 224 -41.0093 225 -40.9534 226 -43.4548 227 -41.4426 228 -40.8972 229 -41.0923 230 -40.0221 231 -39.8582 232 -39.8582 233 -40.1097 234 -38.1087 235 -37.5362 236 -37.1135 237 -40.5143 238 -37.9280 239 -37.0398 240 -37.0398 241 -40.6226 242 -40.6226 243 -37.6614 244 -37.6614 245 -98.6344 246 -98.2495 247 -98.1267 248 -98.1267 249 -96.0924 250 -98.1249 251 -96.4769 252 -95.4702 253 -97.4734 254 -96.2616 255 -95.5209 256 -95.5209 257 -98.1698 258 -98.1698 259 -95.9279 260 -95.9279 E-fermi : -0.6599 XC(G=0): -5.2840 alpha+bet : -4.4302 Fermi energy: -0.6599310122 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7925 2.00000 2 -33.3360 2.00000 3 -33.3358 2.00000 4 -33.2264 2.00000 5 -32.8249 2.00000 6 -32.7496 2.00000 7 -32.5956 2.00000 8 -32.5954 2.00000 9 -30.8278 2.00000 10 -30.6613 2.00000 11 -30.3879 2.00000 12 -30.3878 2.00000 13 -30.2602 2.00000 14 -29.8515 2.00000 15 -29.7750 2.00000 16 -29.7749 2.00000 17 -27.9992 2.00000 18 -27.9925 2.00000 19 -27.4674 2.00000 20 -27.4622 2.00000 21 -26.7846 2.00000 22 -26.7789 2.00000 23 -26.6166 2.00000 24 -26.6110 2.00000 25 -25.1547 2.00000 26 -25.1535 2.00000 27 -24.9262 2.00000 28 -24.9196 2.00000 29 -24.8124 2.00000 30 -24.8090 2.00000 31 -24.7333 2.00000 32 -24.7310 2.00000 33 -24.5906 2.00000 34 -24.5854 2.00000 35 -24.5732 2.00000 36 -24.5701 2.00000 37 -24.2785 2.00000 38 -24.1654 2.00000 39 -24.1513 2.00000 40 -24.1295 2.00000 41 -24.1071 2.00000 42 -24.1018 2.00000 43 -23.9480 2.00000 44 -23.8385 2.00000 45 -23.8086 2.00000 46 -23.8082 2.00000 47 -23.7896 2.00000 48 -23.7447 2.00000 49 -23.6731 2.00000 50 -23.6404 2.00000 51 -23.5870 2.00000 52 -23.5654 2.00000 53 -23.3717 2.00000 54 -23.3237 2.00000 55 -23.3008 2.00000 56 -23.2944 2.00000 57 -23.2675 2.00000 58 -23.2620 2.00000 59 -23.2609 2.00000 60 -23.2574 2.00000 61 -23.1748 2.00000 62 -23.1486 2.00000 63 -23.1463 2.00000 64 -23.0255 2.00000 65 -22.9380 2.00000 66 -22.9218 2.00000 67 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0.020386 1.26036 5.94621 16.30486 0.004848 -0.014877 -0.004409 1.26036 10.10939 16.30486 0.004848 0.014877 -0.004409 4.75022 13.88533 9.47807 -0.017023 0.005609 0.015958 4.75022 2.17027 9.47807 -0.017023 -0.005609 0.015958 9.54910 6.38961 17.02553 0.037452 -0.007821 0.003243 9.54910 9.66599 17.02553 0.037452 0.007821 0.003243 6.10963 14.27980 8.84482 -0.031345 -0.008646 0.003920 6.10963 1.77580 8.84482 -0.031345 0.008646 0.003920 6.68298 2.14282 16.90974 -0.019077 0.031708 0.049202 6.68298 13.91278 16.90974 -0.019077 -0.031708 0.049202 9.32745 10.15096 9.14723 -0.011987 -0.028444 0.023552 9.32745 5.90464 9.14723 -0.011987 0.028444 0.023552 5.20383 1.61924 16.70262 0.027468 -0.013557 -0.027613 5.20383 14.43636 16.70262 0.027468 0.013557 -0.027613 1.19506 9.77127 8.78211 0.033746 -0.014333 0.006730 1.19506 6.28433 8.78211 0.033746 0.014333 0.006730 9.29010 2.05019 13.88089 -0.009666 0.006097 0.004084 9.29010 14.00541 13.88089 -0.009666 -0.006097 0.004084 7.19884 2.16784 1.69591 0.003207 0.093184 0.011768 7.19884 13.88776 1.69591 0.003207 -0.093184 0.011768 6.20995 10.05138 11.94396 -0.002953 -0.014583 0.016382 6.20995 6.00422 11.94396 -0.002953 0.014583 0.016382 0.09659 3.20547 14.86266 -0.008466 0.001200 -0.015379 0.09659 12.85013 14.86266 -0.008466 -0.001200 -0.015379 6.82475 3.70605 1.35573 -0.025006 -0.017740 -0.001152 6.82475 12.34955 1.35573 -0.025006 0.017740 -0.001152 5.97923 11.28506 11.02703 -0.003278 0.005032 0.002950 5.97923 4.77054 11.02703 -0.003278 -0.005032 0.002950 5.84575 0.00000 3.77112 -0.013472 0.000000 0.017969 1.23779 0.00000 11.87912 -0.021643 0.000000 0.053023 4.69121 8.02780 13.77405 -0.024342 0.000000 0.039673 4.52024 0.00000 4.62914 -0.002196 0.000000 0.006903 2.67510 0.00000 11.11613 -0.012067 0.000000 0.004657 3.33155 8.02780 14.59961 0.098930 0.000000 0.017966 8.00197 8.02780 1.64170 -0.011584 0.000000 -0.001225 4.52330 8.02780 4.08043 -0.005924 0.000000 -0.005053 5.58449 13.09162 4.32494 0.003873 -0.002055 0.006056 5.58449 2.96398 4.32494 0.003873 0.002055 0.006056 0.05368 0.00000 4.11988 0.008465 0.000000 -0.017175 7.09869 0.00000 11.86959 -0.005888 0.000000 -0.005713 8.44279 8.02780 14.22604 0.004722 0.000000 0.008966 3.41541 0.00000 14.10973 -0.001240 0.000000 0.011826 3.47650 0.00000 1.32446 -0.006570 0.000000 -0.019743 2.39796 8.02780 11.71090 -0.000491 0.000000 -0.008412 4.43473 4.98956 14.20894 0.003060 0.010496 -0.009941 4.43473 11.06604 14.20894 0.003060 -0.010496 -0.009941 2.77355 5.08634 1.99654 0.001591 -0.002616 0.002054 2.77355 10.96926 1.99654 0.001591 0.002616 0.002054 1.63176 12.87211 12.02258 0.009449 -0.010676 -0.002860 1.63176 3.18349 12.02258 0.009449 0.010676 -0.002860 1.27577 8.02780 3.36558 -0.010640 0.000000 -0.006332 7.52394 8.02780 4.93578 -0.015402 0.000000 0.001490 2.77475 14.15308 3.75525 -0.001552 -0.002279 -0.001035 2.77475 1.90252 3.75525 -0.001552 0.002279 -0.001035 0.21419 0.00000 13.53639 -0.001459 0.000000 -0.003564 6.54736 0.00000 1.88750 0.008533 0.000000 0.003489 5.64867 8.02780 11.90828 0.005066 0.000000 -0.006066 6.43546 0.00000 14.92482 0.002569 0.000000 -0.002115 0.48828 0.00000 0.98550 -0.015676 0.000000 0.009931 9.01115 8.02780 10.42823 -0.012401 0.000000 0.008338 1.56024 6.22047 14.08543 -0.009501 -0.003699 -0.006618 1.56024 9.83513 14.08543 -0.009501 0.003699 -0.006618 5.64908 5.87898 1.31961 0.024446 0.016206 0.013029 5.64908 10.17662 1.31961 0.024446 -0.016206 0.013029 4.41483 14.25237 11.42786 0.002876 -0.010000 0.018182 4.41483 1.80323 11.42786 0.002876 0.010000 0.018182 ----------------------------------------------------------------------------------- total drift: 0.009343 0.000000 -0.151330 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8594240316 eV energy without entropy= -1366.8238703870 energy(sigma->0) = -1366.84164721 d Force = 0.1819093E-02[-0.409E-04, 0.368E-02] d Energy = 0.1911896E-02-0.928E-04 d Force = 0.1538291E+03[ 0.154E+03, 0.154E+03] d Ewald = 0.1538291E+03-0.701E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5008112E-02 (-0.3214179E+00) number of electron 1119.9999931 magnetization augmentation part 69.9345601 magnetization free energy = -0.134498487793E+04 energy without entropy= -0.134494808044E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.8845858E-02 (-0.7582305E-02) number of electron 1119.9999931 magnetization augmentation part 69.9918670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4517 0.4517 free energy = -0.134499372379E+04 energy without entropy= -0.134496915596E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3610323E-02 (-0.3457090E-03) number of electron 1119.9999931 magnetization augmentation part 69.8417261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5134 0.8884 0.1384 free energy = -0.134499733412E+04 energy without entropy= -0.134494814412E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.5816572E-02 (-0.1288030E-03) number of electron 1119.9999931 magnetization augmentation part 69.9579678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9844 1.8408 0.9829 0.1294 free energy = -0.134499151754E+04 energy without entropy= -0.134495957824E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.6798509E-04 (-0.2709120E-03) number of electron 1119.9999931 magnetization augmentation part 69.9320385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9036 2.0751 0.9799 0.1289 0.4304 free energy = -0.134499158553E+04 energy without entropy= -0.134495428110E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.9704744E-04 (-0.2813460E-03) number of electron 1119.9999931 magnetization augmentation part 69.9353139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 2.2153 0.9364 0.9364 0.1290 0.3017 free energy = -0.134499148848E+04 energy without entropy= -0.134495482027E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.6601281E-04 (-0.4314694E-04) number of electron 1119.9999931 magnetization augmentation part 69.9353139 magnetization free energy = -0.134499142247E+04 energy without entropy= -0.134495594808E+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 -40.1622 2 -40.0502 3 -39.8653 4 -39.8653 5 -44.3178 6 -44.3178 7 -42.9558 8 -42.9558 9 -42.9023 10 -42.9437 11 -41.4720 12 -41.4720 13 -39.9335 14 -39.9335 15 -42.8315 16 -42.8315 17 -94.9028 18 -94.9028 19 -94.8996 20 -94.8996 21 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-40.1920 182 -40.4188 183 -40.8957 184 -40.8957 185 -43.1711 186 -43.1711 187 -40.5958 188 -40.5958 189 -40.7962 190 -40.7962 191 -43.2925 192 -43.2925 193 -41.3765 194 -41.3765 195 -39.9725 196 -39.9725 197 -41.1695 198 -41.1695 199 -39.8781 200 -39.8781 201 -41.8259 202 -41.8259 203 -40.4871 204 -40.4871 205 -42.4895 206 -42.4895 207 -40.4737 208 -40.4737 209 -42.1874 210 -42.1874 211 -40.8286 212 -40.8286 213 -43.7724 214 -43.7724 215 -41.2459 216 -41.2459 217 -40.0325 218 -40.0325 219 -44.1078 220 -44.1078 221 -41.4999 222 -41.4999 223 -42.9069 224 -41.0107 225 -40.9626 226 -43.4734 227 -41.4529 228 -40.9157 229 -41.0905 230 -40.0193 231 -39.8594 232 -39.8594 233 -40.1120 234 -38.1107 235 -37.5381 236 -37.1114 237 -40.5131 238 -37.9369 239 -37.0435 240 -37.0435 241 -40.6218 242 -40.6218 243 -37.6673 244 -37.6673 245 -98.6295 246 -98.2532 247 -98.1269 248 -98.1269 249 -96.0922 250 -98.1196 251 -96.4802 252 -95.4716 253 -97.4738 254 -96.2690 255 -95.5251 256 -95.5251 257 -98.1682 258 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0.030559 9.51602 1.87296 18.97247 -0.010153 0.000934 0.009622 9.51602 14.18264 18.97247 -0.010153 -0.000934 0.009622 1.49204 8.02780 6.07712 0.008078 0.000000 0.002872 0.82128 8.02780 7.49127 -0.010419 0.000000 0.008040 6.90970 10.46587 2.74962 0.048582 -0.022066 0.027459 6.90970 5.58973 2.74962 0.048582 0.022066 0.027459 7.74735 9.84128 3.99426 -0.015551 0.026565 -0.039769 7.74735 6.21432 3.99426 -0.015551 -0.026565 -0.039769 2.59299 13.66968 6.37502 0.000346 -0.007433 -0.014518 2.59299 2.38592 6.37502 0.000346 0.007433 -0.014518 1.23982 14.33428 6.84451 -0.015002 0.003919 -0.014033 1.23982 1.72132 6.84451 -0.015002 -0.003919 -0.014033 7.91936 10.41469 7.11357 -0.002200 0.011253 0.023918 7.91936 5.64091 7.11357 -0.002200 -0.011253 0.023918 6.58307 9.67787 6.69054 0.036881 0.013116 0.000147 6.58307 6.37773 6.69054 0.036881 -0.013116 0.000147 0.73696 10.05764 3.88721 0.019530 0.008534 0.020641 0.73696 5.99796 3.88721 0.019530 -0.008534 0.020641 1.29019 11.18493 4.83615 0.014889 0.004962 0.028617 1.29019 4.87067 4.83615 0.014889 -0.004962 0.028617 2.53707 8.02780 1.65744 -0.011449 0.000000 0.023098 3.83490 8.02780 0.74160 -0.079052 0.000000 0.013659 0.27303 0.00000 15.99423 -0.000515 0.000000 -0.014390 5.48790 8.02780 9.83910 0.001918 0.000000 -0.019427 9.19132 0.00000 17.40922 -0.020489 0.000000 -0.016391 6.39697 8.02780 8.57662 -0.014036 0.000000 0.008871 6.29041 0.00000 6.27776 -0.022077 0.000000 0.003895 1.09728 0.00000 9.63447 0.018899 0.000000 0.051716 4.96846 8.02780 16.31776 -0.014520 0.000000 -0.031730 9.07061 8.02780 19.83776 -0.013435 0.000000 0.008318 5.74822 0.00000 7.73676 0.022713 0.000000 0.001417 1.61432 0.00000 8.15037 -0.008778 0.000000 -0.005723 4.43760 8.02780 17.79704 0.039206 0.000000 -0.027791 0.33602 8.02780 18.53851 0.015639 0.000000 -0.020949 5.64451 2.49499 12.91048 -0.013022 -0.015791 -0.019401 5.64451 13.56061 12.91048 -0.013022 0.015791 -0.019401 1.41077 2.59278 2.57227 -0.021020 -0.006455 -0.010038 1.41077 13.46282 2.57227 -0.021020 0.006455 -0.010038 0.27795 10.39385 12.80276 -0.011572 -0.005281 -0.019784 0.27795 5.66175 12.80276 -0.011572 0.005281 -0.019784 6.43911 1.95107 14.17044 -0.009634 -0.000896 -0.010867 6.43911 14.10453 14.17044 -0.009634 0.000896 -0.010867 0.42103 2.10893 1.45593 0.007362 0.022856 0.013025 0.42103 13.94667 1.45593 0.007362 -0.022856 0.013025 8.94432 9.93472 11.59333 -0.003493 0.009001 0.013645 8.94432 6.12088 11.59333 -0.003493 -0.009001 0.013645 1.25921 5.94546 16.30536 -0.011756 -0.010161 0.019702 1.25921 10.11014 16.30536 -0.011756 0.010161 0.019702 4.75081 13.88440 9.47878 -0.009039 0.004196 -0.005820 4.75081 2.17120 9.47878 -0.009039 -0.004196 -0.005820 9.54899 6.39054 17.02839 0.011798 0.002296 -0.007226 9.54899 9.66506 17.02839 0.011798 -0.002296 -0.007226 6.10907 14.27895 8.84335 -0.026366 -0.008406 0.002766 6.10907 1.77665 8.84335 -0.026366 0.008406 0.002766 6.68927 2.14547 16.91575 -0.030969 0.031028 0.053027 6.68927 13.91013 16.91575 -0.030969 -0.031028 0.053027 9.33145 10.14633 9.14910 -0.004549 -0.025803 0.012276 9.33145 5.90927 9.14910 -0.004549 0.025803 0.012276 5.21218 1.61832 16.69923 0.038731 -0.004706 -0.018174 5.21218 14.43728 16.69923 0.038731 0.004706 -0.018174 1.19892 9.77136 8.77903 0.023736 -0.009393 0.000638 1.19892 6.28424 8.77903 0.023736 0.009393 0.000638 9.28997 2.05028 13.88097 -0.009546 -0.010061 0.002288 9.28997 14.00532 13.88097 -0.009546 0.010061 0.002288 7.19441 2.16949 1.69387 -0.001900 0.072041 0.005444 7.19441 13.88611 1.69387 -0.001900 -0.072041 0.005444 6.20996 10.05056 11.94416 -0.001527 -0.003318 0.017798 6.20996 6.00504 11.94416 -0.001527 0.003318 0.017798 0.09764 3.20445 14.86319 -0.010697 0.003026 -0.018259 0.09764 12.85115 14.86319 -0.010697 -0.003026 -0.018259 6.82181 3.70968 1.35757 -0.018339 -0.035674 0.008875 6.82181 12.34592 1.35757 -0.018339 0.035674 0.008875 5.98013 11.28527 11.02817 -0.006556 0.006021 -0.003556 5.98013 4.77033 11.02817 -0.006556 -0.006021 -0.003556 5.84263 0.00000 3.77122 -0.006489 0.000000 -0.024752 1.23702 0.00000 11.87809 -0.016883 0.000000 0.050457 4.69037 8.02780 13.77664 -0.018795 0.000000 0.026835 4.51667 0.00000 4.62724 -0.057461 0.000000 -0.002843 2.67407 0.00000 11.11452 0.013375 0.000000 0.013272 3.33135 8.02780 14.60108 0.041920 0.000000 0.014222 8.00088 8.02780 1.63984 -0.007933 0.000000 -0.002605 4.52060 8.02780 4.07925 -0.006947 0.000000 -0.002385 5.58345 13.09455 4.32629 -0.000357 -0.003649 0.002924 5.58345 2.96105 4.32629 -0.000357 0.003649 0.002924 0.05188 0.00000 4.11836 0.006046 0.000000 -0.020574 7.09795 0.00000 11.86933 -0.005953 0.000000 -0.007071 8.44283 8.02780 14.22833 -0.000469 0.000000 0.005052 3.41610 0.00000 14.10914 -0.004369 0.000000 0.014915 3.47340 0.00000 1.32270 -0.006766 0.000000 -0.016666 2.39672 8.02780 11.71021 -0.001981 0.000000 -0.003987 4.43416 4.98964 14.20983 0.003645 0.008335 -0.009501 4.43416 11.06596 14.20983 0.003645 -0.008335 -0.009501 2.77345 5.08477 1.99571 0.000812 -0.003582 0.002624 2.77345 10.97083 1.99571 0.000812 0.003582 0.002624 1.63145 12.87255 12.02238 0.010237 -0.007954 -0.000734 1.63145 3.18305 12.02238 0.010237 0.007954 -0.000734 1.27449 8.02780 3.36467 -0.009751 0.000000 -0.006456 7.52170 8.02780 4.93432 -0.017356 0.000000 0.006818 2.77235 14.15311 3.75314 -0.001152 -0.003770 0.000340 2.77235 1.90249 3.75314 -0.001152 0.003770 0.000340 0.21291 0.00000 13.53621 0.001840 0.000000 -0.007874 6.54496 0.00000 1.88721 0.007854 0.000000 0.003008 5.64819 8.02780 11.91028 0.003253 0.000000 -0.007172 6.43468 0.00000 14.92589 0.002882 0.000000 -0.003862 0.48574 0.00000 0.98261 -0.017276 0.000000 0.010109 9.00992 8.02780 10.42802 -0.012678 0.000000 0.008428 1.56012 6.22025 14.08697 -0.010423 -0.003779 -0.009762 1.56012 9.83535 14.08697 -0.010423 0.003779 -0.009762 5.64813 5.87954 1.31679 0.025019 0.014477 0.014438 5.64813 10.17606 1.31679 0.025019 -0.014477 0.014438 4.41476 14.25217 11.42830 0.003134 -0.011516 0.013499 4.41476 1.80343 11.42830 0.003134 0.011516 0.013499 ----------------------------------------------------------------------------------- total drift: 0.122621 0.000000 -0.243091 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8648406508 eV energy without entropy= -1366.8293662581 energy(sigma->0) = -1366.84710345 d Force = 0.5295979E-02[ 0.359E-02, 0.700E-02] d Energy = 0.5416619E-02-0.121E-03 d Force = 0.1624399E+03[ 0.162E+03, 0.162E+03] d Ewald = 0.1624399E+03-0.459E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005417 1 .order -0.005296 -0.007000 -0.003592 (g-gl).g = 0.282E-01 g.g = 0.258E-01 gl.gl = 0.236E-01 g(Force) = 0.258E-01 g(Stress)= 0.000E+00 ortho =-0.130E-03 gamma = 1.19476 trial = 0.27279 opt step = 0.56024 (harmonic = 0.56024) maximal distance =0.02606013 next E = -1366.866612 (d E = -0.00719) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1157368E-02 (-0.3567024E+00) number of electron 1119.9999934 magnetization augmentation part 69.9315644 magnetization free energy = -0.134499264585E+04 energy without entropy= -0.134495578185E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1005215E-01 (-0.8460990E-02) number of electron 1119.9999934 magnetization augmentation part 69.9942866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4400 0.4400 free energy = -0.134500269800E+04 energy without entropy= -0.134497942114E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3515908E-02 (-0.4014187E-03) number of electron 1119.9999934 magnetization augmentation part 69.8364109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5148 0.8899 0.1397 free energy = -0.134500621390E+04 energy without entropy= -0.134495680542E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.6159656E-02 (-0.1518660E-03) number of electron 1119.9999934 magnetization augmentation part 69.9576421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9516 1.7403 0.9839 0.1305 free energy = -0.134500005425E+04 energy without entropy= -0.134496863572E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.9552560E-04 (-0.3641457E-03) number of electron 1119.9999934 magnetization augmentation part 69.9293735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8934 2.0641 0.9820 0.1300 0.3975 free energy = -0.134500014977E+04 energy without entropy= -0.134496284834E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1593218E-03 (-0.4032401E-03) number of electron 1119.9999934 magnetization augmentation part 69.9318319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9018 2.2247 0.9280 0.9280 0.1301 0.2979 free energy = -0.134499999045E+04 energy without entropy= -0.134496317753E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.7867493E-04 (-0.4879865E-04) number of electron 1119.9999934 magnetization augmentation part 69.9318319 magnetization free energy = -0.134499991178E+04 energy without entropy= -0.134496453836E+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 -40.1718 2 -40.0488 3 -39.8667 4 -39.8667 5 -44.3214 6 -44.3214 7 -42.9562 8 -42.9562 9 -42.9008 10 -42.9476 11 -41.4779 12 -41.4779 13 -39.9369 14 -39.9369 15 -42.8344 16 -42.8344 17 -94.9056 18 -94.9056 19 -94.8987 20 -94.8987 21 -99.5755 22 -99.5755 23 -99.1243 24 -99.1243 25 -96.5424 26 -96.5424 27 -98.4003 28 -98.4003 29 -96.2428 30 -96.2428 31 -98.2181 32 -98.2181 33 -74.7412 34 -74.7412 35 -74.7238 36 -74.7238 37 -74.6534 38 -74.6534 39 -74.7968 40 -74.7968 41 -74.8125 42 -74.8125 43 -74.6264 44 -74.6264 45 -74.0645 46 -74.0645 47 -74.0627 48 -74.0627 49 -76.2758 50 -75.9327 51 -75.9327 52 -76.0406 53 -76.0406 54 -78.7035 55 -78.7035 56 -79.0490 57 -79.0490 58 -78.9983 59 -78.9983 60 -79.1954 61 -79.1954 62 -78.7333 63 -78.7333 64 -78.7535 65 -78.7535 66 -79.4041 67 -79.4041 68 -78.5789 69 -78.5789 70 -79.3768 71 -80.3049 72 -80.3049 73 -79.3147 74 -79.3147 75 -79.4623 76 -79.4623 77 -80.0321 78 -80.0321 79 -79.3028 80 -75.7658 81 -75.7658 82 -77.8437 83 -77.8437 84 -76.0006 85 -76.0006 86 -77.9575 87 -77.9575 88 -75.9885 89 -75.9885 90 -77.9821 91 -77.9821 92 -76.1861 93 -76.1861 94 -78.1281 95 -78.1281 96 -75.8509 97 -75.8509 98 -78.0344 99 -78.0344 100 -75.9071 101 -75.9071 102 -77.9230 103 -77.9230 104 -76.3257 105 -76.3257 106 -77.7760 107 -77.7760 108 -75.7178 109 -75.7178 110 -77.4386 111 -77.4386 112 -76.6124 113 -78.5433 114 -79.0051 115 -78.2400 116 -76.2561 117 -76.5208 118 -77.5155 119 -77.5155 120 -80.1912 121 -80.1912 122 -77.6822 123 -77.6822 124 -76.2901 125 -76.2901 126 -78.1927 127 -78.1927 128 -76.7435 129 -76.7435 130 -78.9144 131 -78.9144 132 -77.2106 133 -77.2106 134 -80.5951 135 -80.5951 136 -77.8247 137 -77.8247 138 -79.6170 139 -77.8161 140 -77.2206 141 -40.1000 142 -40.2609 143 -39.4414 144 -39.4414 145 -39.3277 146 -39.3277 147 -39.5804 148 -39.5804 149 -39.2556 150 -39.2556 151 -43.3163 152 -43.1535 153 -43.2723 154 -43.2723 155 -43.5180 156 -43.5180 157 -43.0887 158 -43.0887 159 -42.9133 160 -42.9133 161 -43.1311 162 -43.1311 163 -43.2315 164 -43.2315 165 -43.6015 166 -43.6015 167 -42.8391 168 -42.8391 169 -43.1425 170 -43.1532 171 -40.4924 172 -41.6099 173 -40.4542 174 -42.5833 175 -42.5822 176 -40.8046 177 -39.8710 178 -40.3228 179 -42.8931 180 -42.5747 181 -40.2042 182 -40.4014 183 -40.9083 184 -40.9083 185 -43.1716 186 -43.1716 187 -40.6018 188 -40.6018 189 -40.8081 190 -40.8081 191 -43.2873 192 -43.2873 193 -41.3865 194 -41.3865 195 -39.9696 196 -39.9696 197 -41.1617 198 -41.1617 199 -39.8931 200 -39.8931 201 -41.8248 202 -41.8248 203 -40.4816 204 -40.4816 205 -42.4848 206 -42.4848 207 -40.4725 208 -40.4725 209 -42.1819 210 -42.1819 211 -40.8358 212 -40.8358 213 -43.7776 214 -43.7776 215 -41.2456 216 -41.2456 217 -40.0316 218 -40.0316 219 -44.0952 220 -44.0952 221 -41.5059 222 -41.5059 223 -42.9240 224 -41.0126 225 -40.9736 226 -43.4930 227 -41.4646 228 -40.9372 229 -41.0882 230 -40.0158 231 -39.8607 232 -39.8607 233 -40.1144 234 -38.1134 235 -37.5414 236 -37.1101 237 -40.5116 238 -37.9477 239 -37.0485 240 -37.0485 241 -40.6208 242 -40.6208 243 -37.6748 244 -37.6748 245 -98.6243 246 -98.2570 247 -98.1271 248 -98.1271 249 -96.0928 250 -98.1140 251 -96.4847 252 -95.4737 253 -97.4741 254 -96.2776 255 -95.5309 256 -95.5309 257 -98.1663 258 -98.1663 259 -95.9351 260 -95.9351 E-fermi : -0.6561 XC(G=0): -5.2859 alpha+bet : -4.4302 Fermi energy: -0.6561273429 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7884 2.00000 2 -33.3341 2.00000 3 -33.3340 2.00000 4 -33.2237 2.00000 5 -32.8295 2.00000 6 -32.7436 2.00000 7 -32.5983 2.00000 8 -32.5980 2.00000 9 -30.8323 2.00000 10 -30.6806 2.00000 11 -30.4011 2.00000 12 -30.4010 2.00000 13 -30.2655 2.00000 14 -29.8483 2.00000 15 -29.7837 2.00000 16 -29.7835 2.00000 17 -27.9958 2.00000 18 -27.9890 2.00000 19 -27.4588 2.00000 20 -27.4536 2.00000 21 -26.7865 2.00000 22 -26.7810 2.00000 23 -26.6305 2.00000 24 -26.6250 2.00000 25 -25.1484 2.00000 26 -25.1472 2.00000 27 -24.9362 2.00000 28 -24.9297 2.00000 29 -24.8294 2.00000 30 -24.8260 2.00000 31 -24.7320 2.00000 32 -24.7297 2.00000 33 -24.5893 2.00000 34 -24.5840 2.00000 35 -24.5833 2.00000 36 -24.5803 2.00000 37 -24.3060 2.00000 38 -24.1554 2.00000 39 -24.1389 2.00000 40 -24.1245 2.00000 41 -24.1106 2.00000 42 -24.0999 2.00000 43 -23.9554 2.00000 44 -23.8269 2.00000 45 -23.8200 2.00000 46 -23.8073 2.00000 47 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14.17081 -0.011108 -0.019058 -0.000472 6.43961 14.10394 14.17081 -0.011108 0.019058 -0.000472 0.41654 2.10767 1.45357 0.009938 0.030896 0.019041 0.41654 13.94793 1.45357 0.009938 -0.030896 0.019041 8.94488 9.93379 11.59466 -0.009565 0.001579 0.006385 8.94488 6.12181 11.59466 -0.009565 -0.001579 0.006385 1.25799 5.94466 16.30590 -0.028965 -0.005546 0.044744 1.25799 10.11094 16.30590 -0.028965 0.005546 0.044744 4.75143 13.88343 9.47953 -0.000516 0.002689 -0.029384 4.75143 2.17217 9.47953 -0.000516 -0.002689 -0.029384 9.54888 6.39152 17.03140 -0.014979 0.012807 -0.018470 9.54888 9.66408 17.03140 -0.014979 -0.012807 -0.018470 6.10848 14.27805 8.84180 -0.020948 -0.008209 0.001087 6.10848 1.77755 8.84180 -0.020948 0.008209 0.001087 6.69588 2.14826 16.92207 -0.046039 0.029983 0.057773 6.69588 13.90734 16.92207 -0.046039 -0.029983 0.057773 9.33566 10.14146 9.15108 0.004166 -0.023394 -0.000351 9.33566 5.91414 9.15108 0.004166 0.023394 -0.000351 5.22098 1.61736 16.69565 0.051979 0.005549 -0.007123 5.22098 14.43824 16.69565 0.051979 -0.005549 -0.007123 1.20298 9.77146 8.77579 0.013319 -0.003768 -0.006174 1.20298 6.28414 8.77579 0.013319 0.003768 -0.006174 9.28982 2.05038 13.88105 -0.009304 -0.027091 0.000062 9.28982 14.00522 13.88105 -0.009304 0.027091 0.000062 7.18975 2.17123 1.69171 -0.007576 0.050752 -0.001725 7.18975 13.88437 1.69171 -0.007576 -0.050752 -0.001725 6.20997 10.04968 11.94438 0.000093 0.008070 0.018812 6.20997 6.00592 11.94438 0.000093 -0.008070 0.018812 0.09875 3.20338 14.86374 -0.012870 0.004827 -0.021554 0.09875 12.85222 14.86374 -0.012870 -0.004827 -0.021554 6.81872 3.71351 1.35950 -0.010549 -0.055616 0.019065 6.81872 12.34209 1.35950 -0.010549 0.055616 0.019065 5.98109 11.28549 11.02937 -0.010237 0.007131 -0.011235 5.98109 4.77011 11.02937 -0.010237 -0.007131 -0.011235 5.83934 0.00000 3.77132 0.000887 0.000000 -0.069837 1.23621 0.00000 11.87700 -0.011722 0.000000 0.047343 4.68948 8.02780 13.77937 -0.012436 0.000000 0.012168 4.51291 0.00000 4.62524 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3.36370 -0.008814 0.000000 -0.006973 7.51933 8.02780 4.93279 -0.019346 0.000000 0.011932 2.76982 14.15313 3.75092 -0.001015 -0.005281 0.001114 2.76982 1.90247 3.75092 -0.001015 0.005281 0.001114 0.21156 0.00000 13.53602 0.005258 0.000000 -0.012437 6.54242 0.00000 1.88691 0.007395 0.000000 0.002267 5.64769 8.02780 11.91238 0.001255 0.000000 -0.007907 6.43384 0.00000 14.92701 0.003329 0.000000 -0.006008 0.48306 0.00000 0.97957 -0.018262 0.000000 0.011202 9.00862 8.02780 10.42780 -0.012785 0.000000 0.008625 1.55999 6.22001 14.08860 -0.011134 -0.003782 -0.013241 1.55999 9.83559 14.08860 -0.011134 0.003782 -0.013241 5.64714 5.88013 1.31382 0.025915 0.012422 0.015624 5.64714 10.17547 1.31382 0.025915 -0.012422 0.015624 4.41470 14.25196 11.42877 0.003369 -0.013250 0.008912 4.41470 1.80364 11.42877 0.003369 0.013250 0.008912 ----------------------------------------------------------------------------------- total drift: 0.204833 0.000000 -0.253105 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8667688001 eV energy without entropy= -1366.8313953802 energy(sigma->0) = -1366.84908209 d Force = 0.1924628E-02[ 0.646E-04, 0.378E-02] d Energy = 0.1928149E-02-0.352E-05 d Force = 0.1711710E+03[ 0.171E+03, 0.171E+03] d Ewald = 0.1711710E+03-0.787E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5722517E-02 (-0.3501361E+00) number of electron 1119.9999940 magnetization augmentation part 69.9453099 magnetization free energy = -0.134500571297E+04 energy without entropy= -0.134497110936E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7859684E-02 (-0.8519278E-02) number of electron 1119.9999940 magnetization augmentation part 69.9267414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8501 0.8501 free energy = -0.134501357265E+04 energy without entropy= -0.134497558075E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.2919944E-02 (-0.1173871E-02) number of electron 1119.9999940 magnetization augmentation part 70.0017764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5879 0.9546 0.2212 free energy = -0.134501649260E+04 energy without entropy= -0.134499489693E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2969467E-02 (-0.1862621E-03) number of electron 1119.9999940 magnetization augmentation part 69.9161450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6397 1.0722 0.6914 0.1557 free energy = -0.134501352313E+04 energy without entropy= -0.134497366140E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1511880E-03 (-0.1390514E-02) number of electron 1119.9999940 magnetization augmentation part 69.9447099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8580 1.9900 0.9791 0.3095 0.1535 free energy = -0.134501337194E+04 energy without entropy= -0.134497869812E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3916978E-03 (-0.3323356E-03) number of electron 1119.9999940 magnetization augmentation part 69.9433133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9267 2.2604 0.9478 0.9478 0.3241 0.1535 free energy = -0.134501298024E+04 energy without entropy= -0.134497803946E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.5565278E-05 (-0.2915589E-04) number of electron 1119.9999940 magnetization augmentation part 69.9433133 magnetization free energy = -0.134501298581E+04 energy without entropy= -0.134497746168E+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 -40.1747 2 -40.0485 3 -39.8633 4 -39.8633 5 -44.3289 6 -44.3289 7 -42.9607 8 -42.9607 9 -42.9102 10 -42.9540 11 -41.4763 12 -41.4763 13 -39.9361 14 -39.9361 15 -42.8402 16 -42.8402 17 -94.9020 18 -94.9020 19 -94.8975 20 -94.8975 21 -99.5755 22 -99.5755 23 -99.1252 24 -99.1252 25 -96.5426 26 -96.5426 27 -98.4044 28 -98.4044 29 -96.2346 30 -96.2346 31 -98.2233 32 -98.2233 33 -74.7381 34 -74.7381 35 -74.7174 36 -74.7174 37 -74.6586 38 -74.6586 39 -74.7930 40 -74.7930 41 -74.8091 42 -74.8091 43 -74.6173 44 -74.6173 45 -74.0638 46 -74.0638 47 -74.0656 48 -74.0656 49 -76.2744 50 -75.9287 51 -75.9287 52 -76.0357 53 -76.0357 54 -78.7010 55 -78.7010 56 -79.0530 57 -79.0530 58 -78.9948 59 -78.9948 60 -79.2021 61 -79.2021 62 -78.7325 63 -78.7325 64 -78.7601 65 -78.7601 66 -79.4064 67 -79.4064 68 -78.5842 69 -78.5842 70 -79.3804 71 -80.3166 72 -80.3166 73 -79.3189 74 -79.3189 75 -79.4618 76 -79.4618 77 -80.0396 78 -80.0396 79 -79.3039 80 -75.7481 81 -75.7481 82 -77.8558 83 -77.8558 84 -75.9966 85 -75.9966 86 -77.9663 87 -77.9663 88 -75.9870 89 -75.9870 90 -77.9784 91 -77.9784 92 -76.1893 93 -76.1893 94 -78.1433 95 -78.1433 96 -75.8463 97 -75.8463 98 -78.0436 99 -78.0436 100 -75.8966 101 -75.8966 102 -77.9298 103 -77.9298 104 -76.3237 105 -76.3237 106 -77.7679 107 -77.7679 108 -75.7205 109 -75.7205 110 -77.4304 111 -77.4304 112 -76.6052 113 -78.5472 114 -79.0130 115 -78.2374 116 -76.2556 117 -76.5204 118 -77.5141 119 -77.5141 120 -80.1950 121 -80.1950 122 -77.6834 123 -77.6834 124 -76.2908 125 -76.2908 126 -78.2008 127 -78.2008 128 -76.7417 129 -76.7417 130 -78.9162 131 -78.9162 132 -77.2097 133 -77.2097 134 -80.5964 135 -80.5964 136 -77.8226 137 -77.8226 138 -79.6170 139 -77.8233 140 -77.2214 141 -40.1006 142 -40.2613 143 -39.4399 144 -39.4399 145 -39.3299 146 -39.3299 147 -39.5602 148 -39.5602 149 -39.2515 150 -39.2515 151 -43.3255 152 -43.1478 153 -43.3029 154 -43.3029 155 -43.5349 156 -43.5349 157 -43.0933 158 -43.0933 159 -42.9123 160 -42.9123 161 -43.1306 162 -43.1306 163 -43.2424 164 -43.2424 165 -43.6042 166 -43.6042 167 -42.8348 168 -42.8348 169 -43.1306 170 -43.1856 171 -40.4753 172 -41.6193 173 -40.4489 174 -42.5883 175 -42.5911 176 -40.7901 177 -39.8674 178 -40.3172 179 -42.9072 180 -42.5738 181 -40.2081 182 -40.4086 183 -40.8993 184 -40.8993 185 -43.1791 186 -43.1791 187 -40.6087 188 -40.6087 189 -40.8082 190 -40.8082 191 -43.2951 192 -43.2951 193 -41.3897 194 -41.3897 195 -39.9787 196 -39.9787 197 -41.1683 198 -41.1683 199 -39.8933 200 -39.8933 201 -41.8387 202 -41.8387 203 -40.4939 204 -40.4939 205 -42.4814 206 -42.4814 207 -40.4805 208 -40.4805 209 -42.1785 210 -42.1785 211 -40.8318 212 -40.8318 213 -43.7960 214 -43.7960 215 -41.2415 216 -41.2415 217 -40.0353 218 -40.0353 219 -44.0940 220 -44.0940 221 -41.5016 222 -41.5016 223 -42.9162 224 -41.0049 225 -40.9849 226 -43.4709 227 -41.4623 228 -40.9411 229 -41.0875 230 -40.0167 231 -39.8625 232 -39.8625 233 -40.1195 234 -38.1166 235 -37.5399 236 -37.1098 237 -40.5126 238 -37.9501 239 -37.0460 240 -37.0460 241 -40.6237 242 -40.6237 243 -37.6759 244 -37.6759 245 -98.6285 246 -98.2630 247 -98.1303 248 -98.1303 249 -96.0964 250 -98.1111 251 -96.4816 252 -95.4736 253 -97.4745 254 -96.2840 255 -95.5272 256 -95.5272 257 -98.1631 258 -98.1631 259 -95.9405 260 -95.9405 E-fermi : -0.6557 XC(G=0): -5.2849 alpha+bet : -4.4302 Fermi energy: -0.6557420949 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7879 2.00000 2 -33.3370 2.00000 3 -33.3368 2.00000 4 -33.2247 2.00000 5 -32.8345 2.00000 6 -32.7446 2.00000 7 -32.6001 2.00000 8 -32.5998 2.00000 9 -30.8354 2.00000 10 -30.6828 2.00000 11 -30.4021 2.00000 12 -30.4020 2.00000 13 -30.2641 2.00000 14 -29.8480 2.00000 15 -29.7811 2.00000 16 -29.7810 2.00000 17 -28.0078 2.00000 18 -28.0011 2.00000 19 -27.4657 2.00000 20 -27.4606 2.00000 21 -26.7842 2.00000 22 -26.7785 2.00000 23 -26.6340 2.00000 24 -26.6284 2.00000 25 -25.1565 2.00000 26 -25.1553 2.00000 27 -24.9316 2.00000 28 -24.9251 2.00000 29 -24.8467 2.00000 30 -24.8432 2.00000 31 -24.7400 2.00000 32 -24.7377 2.00000 33 -24.5887 2.00000 34 -24.5857 2.00000 35 -24.5850 2.00000 36 -24.5797 2.00000 37 -24.2966 2.00000 38 -24.1593 2.00000 39 -24.1427 2.00000 40 -24.1275 2.00000 41 -24.1133 2.00000 42 -24.1032 2.00000 43 -23.9641 2.00000 44 -23.8362 2.00000 45 -23.8234 2.00000 46 -23.8121 2.00000 47 -23.7955 2.00000 48 -23.7552 2.00000 49 -23.6832 2.00000 50 -23.6563 2.00000 51 -23.5820 2.00000 52 -23.5611 2.00000 53 -23.3729 2.00000 54 -23.3237 2.00000 55 -23.2830 2.00000 56 -23.2770 2.00000 57 -23.2677 2.00000 58 -23.2664 2.00000 59 -23.2658 2.00000 60 -23.2598 2.00000 61 -23.1880 2.00000 62 -23.1479 2.00000 63 -23.1441 2.00000 64 -23.0314 2.00000 65 -22.9403 2.00000 66 -22.9248 2.00000 67 -22.6547 2.00000 68 -22.6505 2.00000 69 -22.6331 2.00000 70 -22.6263 2.00000 71 -22.5470 2.00000 72 -22.5430 2.00000 73 -22.4941 2.00000 74 -22.4600 2.00000 75 -22.4527 2.00000 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0.020030 6.61013 9.67804 6.67702 0.030715 -0.003000 -0.014732 6.61013 6.37756 6.67702 0.030715 0.003000 -0.014732 0.73579 10.05925 3.88398 0.010978 -0.014031 0.006986 0.73579 5.99635 3.88398 0.010978 0.014031 0.006986 1.29107 11.18466 4.83188 -0.009373 0.014257 -0.006203 1.29107 4.87094 4.83188 -0.009373 -0.014257 -0.006203 2.53639 8.02780 1.65203 -0.020887 0.000000 0.002036 3.82800 8.02780 0.73334 0.041873 0.000000 0.004322 0.27420 0.00000 15.99393 0.009853 0.000000 0.029238 5.48807 8.02780 9.84021 0.002617 0.000000 0.009558 9.18956 0.00000 17.40805 0.012751 0.000000 -0.027076 6.39619 8.02780 8.57766 0.013433 0.000000 0.000343 6.28671 0.00000 6.27670 -0.033777 0.000000 -0.021413 1.09811 0.00000 9.63375 0.007355 0.000000 0.050961 4.96436 8.02780 16.32052 0.000341 0.000000 -0.006083 9.06999 8.02780 19.84078 -0.002589 0.000000 -0.012206 5.74695 0.00000 7.73624 0.020642 0.000000 -0.000589 1.61240 0.00000 8.14863 -0.011230 0.000000 -0.006982 4.43799 8.02780 17.80063 -0.015377 0.000000 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17.03404 -0.005087 -0.006317 -0.022103 6.10757 14.27704 8.84031 -0.012014 -0.002727 0.000889 6.10757 1.77856 8.84031 -0.012014 0.002727 0.000889 6.70159 2.15146 16.92916 0.014335 0.026541 0.027885 6.70159 13.90414 16.92916 0.014335 -0.026541 0.027885 9.33982 10.13635 9.15299 0.010759 -0.021386 -0.008612 9.33982 5.91925 9.15299 0.010759 0.021386 -0.008612 5.23037 1.61650 16.69205 0.044106 -0.006518 -0.024638 5.23037 14.43910 16.69205 0.044106 0.006518 -0.024638 1.20715 9.77149 8.77253 0.000550 0.002466 -0.011432 1.20715 6.28411 8.77253 0.000550 -0.002466 -0.011432 9.28953 2.05004 13.88113 -0.009358 -0.012032 0.002528 9.28953 14.00556 13.88113 -0.009358 0.012032 0.002528 7.18509 2.17374 1.68959 -0.014710 -0.002686 -0.015039 7.18509 13.88186 1.68959 -0.014710 0.002686 -0.015039 6.20998 10.04896 11.94489 0.000076 0.012841 0.019633 6.20998 6.00664 11.94489 0.000076 -0.012841 0.019633 0.09963 3.20242 14.86393 -0.002250 0.011273 0.002587 0.09963 12.85318 14.86393 -0.002250 -0.011273 0.002587 6.81555 3.71635 1.36169 -0.015650 -0.054695 0.014744 6.81555 12.33925 1.36169 -0.015650 0.054695 0.014744 5.98185 11.28582 11.03035 -0.003681 0.000084 0.008635 5.98185 4.76978 11.03035 -0.003681 -0.000084 0.008635 5.83615 0.00000 3.77030 -0.005886 0.000000 -0.048769 1.23524 0.00000 11.87669 -0.000569 0.000000 0.012578 4.68842 8.02780 13.78222 0.003972 0.000000 -0.024076 4.50740 0.00000 4.62308 -0.024173 0.000000 -0.004343 2.67257 0.00000 11.11151 0.008223 0.000000 0.015403 3.33065 8.02780 14.60427 -0.035903 0.000000 0.009267 7.99853 8.02780 1.63591 -0.003802 0.000000 -0.006548 4.51487 8.02780 4.07682 -0.004170 0.000000 0.001105 5.58120 13.10059 4.32909 -0.002385 -0.005170 0.003442 5.58120 2.95501 4.32909 -0.002385 0.005170 0.003442 0.04822 0.00000 4.11488 0.004940 0.000000 -0.017339 7.09634 0.00000 11.86865 -0.001416 0.000000 -0.003402 8.44288 8.02780 14.23320 -0.003031 0.000000 0.005678 3.41744 0.00000 14.10818 -0.010134 0.000000 0.019407 3.46696 0.00000 1.31882 -0.001657 0.000000 -0.016859 2.39417 8.02780 11.70884 0.001772 0.000000 0.009265 4.43307 4.98991 14.21156 0.006084 0.006257 -0.005552 4.43307 11.06569 14.21156 0.006084 -0.006257 -0.005552 2.77324 5.08140 1.99408 0.004027 -0.008775 0.003830 2.77324 10.97420 1.99408 0.004027 0.008775 0.003830 1.63097 12.87337 12.02198 0.008467 -0.007598 0.003049 1.63097 3.18223 12.02198 0.008467 0.007598 0.003049 1.27168 8.02780 3.36266 -0.007241 0.000000 -0.008567 7.51672 8.02780 4.93149 -0.020359 0.000000 0.014089 2.76734 14.15307 3.74878 -0.000710 -0.005722 0.001587 2.76734 1.90253 3.74878 -0.000710 0.005722 0.001587 0.21034 0.00000 13.53563 0.010095 0.000000 -0.016985 6.54007 0.00000 1.88665 0.003507 0.000000 0.004572 5.64723 8.02780 11.91431 0.000170 0.000000 -0.009897 6.43309 0.00000 14.92801 0.003363 0.000000 -0.010255 0.48015 0.00000 0.97678 -0.019079 0.000000 0.011533 9.00715 8.02780 10.42772 -0.013046 0.000000 0.006363 1.55969 6.21972 14.08997 -0.010261 -0.002045 -0.014941 1.55969 9.83588 14.08997 -0.010261 0.002045 -0.014941 5.64659 5.88091 1.31118 0.021244 0.010727 0.013410 5.64659 10.17469 1.31118 0.021244 -0.010727 0.013410 4.41469 14.25154 11.42936 0.003838 -0.012788 0.005684 4.41469 1.80406 11.42936 0.003838 0.012788 0.005684 ----------------------------------------------------------------------------------- total drift: 0.302430 0.000000 -0.222256 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8727587050 eV energy without entropy= -1366.8372345801 energy(sigma->0) = -1366.85499664 d Force = 0.5874788E-02[ 0.316E-02, 0.859E-02] d Energy = 0.5989905E-02-0.115E-03 d Force = 0.1632198E+03[ 0.163E+03, 0.163E+03] d Ewald = 0.1632197E+03 0.463E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005990 1 .order -0.005875 -0.008593 -0.003156 (g-gl).g = 0.219E-01 g.g = 0.258E-01 gl.gl = 0.258E-01 g(Force) = 0.258E-01 g(Stress)= 0.000E+00 ortho = 0.225E-03 gamma = 0.84733 trial = 0.33028 opt step = 0.52205 (harmonic = 0.52205) maximal distance =0.02163516 next E = -1366.873560 (d E = -0.00679) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2534351E-02 (-0.1181382E+00) number of electron 1119.9999944 magnetization augmentation part 69.9457450 magnetization free energy = -0.134501551459E+04 energy without entropy= -0.134498076990E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2735231E-02 (-0.2926902E-02) number of electron 1119.9999944 magnetization augmentation part 69.9310471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8057 0.8057 free energy = -0.134501824983E+04 energy without entropy= -0.134498080829E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1675550E-02 (-0.4712967E-03) number of electron 1119.9999944 magnetization augmentation part 69.9902523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5736 0.9609 0.1862 free energy = -0.134501992538E+04 energy without entropy= -0.134499505761E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1789839E-02 (-0.7534980E-04) number of electron 1119.9999944 magnetization augmentation part 69.9311814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6141 1.0779 0.6121 0.1522 free energy = -0.134501813554E+04 energy without entropy= -0.134498065044E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.2968180E-04 (-0.4622284E-03) number of electron 1119.9999944 magnetization augmentation part 69.9448605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8545 1.9937 0.9695 0.3036 0.1510 free energy = -0.134501810585E+04 energy without entropy= -0.134498322080E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1118443E-03 (-0.1070628E-03) number of electron 1119.9999944 magnetization augmentation part 69.9422551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9374 2.3018 0.9593 0.9593 0.3157 0.1507 free energy = -0.134501799401E+04 energy without entropy= -0.134498257501E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3196707E-05 (-0.9290106E-05) number of electron 1119.9999944 magnetization augmentation part 69.9422551 magnetization free energy = -0.134501799721E+04 energy without entropy= -0.134498267598E+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 -40.1764 2 -40.0480 3 -39.8609 4 -39.8609 5 -44.3334 6 -44.3334 7 -42.9635 8 -42.9635 9 -42.9162 10 -42.9577 11 -41.4748 12 -41.4748 13 -39.9355 14 -39.9355 15 -42.8436 16 -42.8436 17 -94.9014 18 -94.9014 19 -94.8967 20 -94.8967 21 -99.5762 22 -99.5762 23 -99.1262 24 -99.1262 25 -96.5414 26 -96.5414 27 -98.4065 28 -98.4065 29 -96.2294 30 -96.2294 31 -98.2259 32 -98.2259 33 -74.7367 34 -74.7367 35 -74.7153 36 -74.7153 37 -74.6616 38 -74.6616 39 -74.7906 40 -74.7906 41 -74.8087 42 -74.8087 43 -74.6128 44 -74.6128 45 -74.0645 46 -74.0645 47 -74.0691 48 -74.0691 49 -76.2733 50 -75.9259 51 -75.9259 52 -76.0328 53 -76.0328 54 -78.6998 55 -78.6998 56 -79.0556 57 -79.0556 58 -78.9932 59 -78.9932 60 -79.2062 61 -79.2062 62 -78.7323 63 -78.7323 64 -78.7640 65 -78.7640 66 -79.4078 67 -79.4078 68 -78.5874 69 -78.5874 70 -79.3827 71 -80.3230 72 -80.3230 73 -79.3216 74 -79.3216 75 -79.4609 76 -79.4609 77 -80.0442 78 -80.0442 79 -79.3046 80 -75.7373 81 -75.7373 82 -77.8624 83 -77.8624 84 -75.9938 85 -75.9938 86 -77.9713 87 -77.9713 88 -75.9855 89 -75.9855 90 -77.9762 91 -77.9762 92 -76.1901 93 -76.1901 94 -78.1520 95 -78.1520 96 -75.8434 97 -75.8434 98 -78.0485 99 -78.0485 100 -75.8899 101 -75.8899 102 -77.9334 103 -77.9334 104 -76.3215 105 -76.3215 106 -77.7633 107 -77.7633 108 -75.7212 109 -75.7212 110 -77.4255 111 -77.4255 112 -76.6010 113 -78.5488 114 -79.0176 115 -78.2362 116 -76.2546 117 -76.5201 118 -77.5130 119 -77.5130 120 -80.1973 121 -80.1973 122 -77.6832 123 -77.6832 124 -76.2908 125 -76.2908 126 -78.2057 127 -78.2057 128 -76.7399 129 -76.7399 130 -78.9170 131 -78.9170 132 -77.2086 133 -77.2086 134 -80.5969 135 -80.5969 136 -77.8208 137 -77.8208 138 -79.6169 139 -77.8276 140 -77.2209 141 -40.1008 142 -40.2610 143 -39.4387 144 -39.4387 145 -39.3304 146 -39.3304 147 -39.5482 148 -39.5482 149 -39.2493 150 -39.2493 151 -43.3312 152 -43.1446 153 -43.3212 154 -43.3212 155 -43.5447 156 -43.5447 157 -43.0963 158 -43.0963 159 -42.9119 160 -42.9119 161 -43.1295 162 -43.1295 163 -43.2477 164 -43.2477 165 -43.6060 166 -43.6060 167 -42.8325 168 -42.8325 169 -43.1234 170 -43.2049 171 -40.4648 172 -41.6243 173 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-98.1091 251 -96.4791 252 -95.4734 253 -97.4750 254 -96.2872 255 -95.5242 256 -95.5242 257 -98.1614 258 -98.1614 259 -95.9436 260 -95.9436 E-fermi : -0.6559 XC(G=0): -5.2844 alpha+bet : -4.4302 Fermi energy: -0.6559409017 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7875 2.00000 2 -33.3388 2.00000 3 -33.3386 2.00000 4 -33.2252 2.00000 5 -32.8374 2.00000 6 -32.7451 2.00000 7 -32.6008 2.00000 8 -32.6005 2.00000 9 -30.8377 2.00000 10 -30.6831 2.00000 11 -30.4021 2.00000 12 -30.4021 2.00000 13 -30.2626 2.00000 14 -29.8477 2.00000 15 -29.7785 2.00000 16 -29.7783 2.00000 17 -28.0153 2.00000 18 -28.0085 2.00000 19 -27.4701 2.00000 20 -27.4649 2.00000 21 -26.7828 2.00000 22 -26.7771 2.00000 23 -26.6357 2.00000 24 -26.6301 2.00000 25 -25.1610 2.00000 26 -25.1598 2.00000 27 -24.9280 2.00000 28 -24.9214 2.00000 29 -24.8568 2.00000 30 -24.8534 2.00000 31 -24.7445 2.00000 32 -24.7422 2.00000 33 -24.5920 2.00000 34 -24.5889 2.00000 35 -24.5819 2.00000 36 -24.5766 2.00000 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13.45855 19.08051 0.058499 0.030392 -0.022920 9.51736 1.87017 18.97698 0.000577 0.001127 0.011061 9.51736 14.18543 18.97698 0.000577 -0.001127 0.011061 1.49501 8.02780 6.07401 -0.001833 0.000000 -0.053761 0.82002 8.02780 7.48521 0.011498 0.000000 0.000917 6.91105 10.46268 2.74488 -0.061597 -0.037486 -0.045012 6.91105 5.59292 2.74488 -0.061597 0.037486 -0.045012 7.74483 9.83947 3.98729 -0.015478 -0.022856 0.005635 7.74483 6.21613 3.98729 -0.015478 0.022856 0.005635 2.59554 13.66805 6.37705 -0.022778 -0.002137 0.014746 2.59554 2.38755 6.37705 -0.022778 0.002137 0.014746 1.23941 14.33349 6.84150 0.022327 -0.022351 0.003323 1.23941 1.72211 6.84150 0.022327 0.022351 0.003323 7.93399 10.43062 7.13169 -0.021376 -0.000457 0.015820 7.93399 5.62498 7.13169 -0.021376 0.000457 0.015820 6.61807 9.67819 6.67319 0.025931 -0.017324 -0.027719 6.61807 6.37741 6.67319 0.025931 0.017324 -0.027719 0.73552 10.05960 3.88312 0.008783 -0.007601 0.002859 0.73552 5.99600 3.88312 0.008783 0.007601 0.002859 1.29136 11.18463 4.83077 -0.020260 0.017180 -0.022917 1.29136 4.87097 4.83077 -0.020260 -0.017180 -0.022917 2.53605 8.02780 1.65074 -0.014696 0.000000 -0.028833 3.82561 8.02780 0.73100 0.119705 0.000000 0.002566 0.27453 0.00000 15.99376 0.016680 0.000000 0.056700 5.48813 8.02780 9.84047 0.003050 0.000000 0.022225 9.18914 0.00000 17.40755 0.009959 0.000000 -0.022384 6.39598 8.02780 8.57797 0.020489 0.000000 -0.001814 6.28551 0.00000 6.27633 -0.035027 0.000000 -0.024700 1.09846 0.00000 9.63391 -0.001416 0.000000 0.035063 4.96316 8.02780 16.32126 0.003604 0.000000 -0.002898 9.06977 8.02780 19.84170 0.001211 0.000000 -0.027870 5.74679 0.00000 7.73603 0.007600 0.000000 0.006271 1.61182 0.00000 8.14811 -0.013292 0.000000 -0.007892 4.43812 8.02780 17.80164 -0.026661 0.000000 0.016407 0.33671 8.02780 18.53956 -0.021719 0.000000 0.014353 5.64630 2.49517 12.90964 0.004332 -0.011735 0.003715 5.64630 13.56043 12.90964 0.004332 0.011735 0.003715 1.40086 2.58748 2.56543 -0.007391 -0.005464 -0.002080 1.40086 13.46812 2.56543 -0.007391 0.005464 -0.002080 0.27774 10.39410 12.80459 0.009925 -0.014900 0.003307 0.27774 5.66150 12.80459 0.009925 0.014900 0.003307 6.44009 1.95207 14.17135 -0.010583 -0.020851 0.003197 6.44009 14.10353 14.17135 -0.010583 0.020851 0.003197 0.40988 2.10652 1.45041 0.000166 0.005583 0.000873 0.40988 13.94908 1.45041 0.000166 -0.005583 0.000873 8.94549 9.93241 11.59687 -0.013888 0.002167 0.003805 8.94549 6.12319 11.59687 -0.013888 -0.002167 0.003805 1.25539 5.94330 16.30785 -0.005437 -0.003985 -0.010246 1.25539 10.11230 16.30785 -0.005437 0.003985 -0.010246 4.75238 13.88200 9.47993 -0.006577 0.000725 -0.029009 4.75238 2.17360 9.47993 -0.006577 -0.000725 -0.029009 9.54833 6.39335 17.03557 0.001274 0.002278 -0.024152 9.54833 9.66225 17.03557 0.001274 -0.002278 -0.024152 6.10704 14.27646 8.83944 -0.006684 0.000281 0.000665 6.10704 1.77914 8.83944 -0.006684 -0.000281 0.000665 6.70491 2.15331 16.93327 0.048747 0.024925 0.011720 6.70491 13.90229 16.93327 0.048747 -0.024925 0.011720 9.34224 10.13338 9.15410 0.015576 -0.020221 -0.014055 9.34224 5.92222 9.15410 0.015576 0.020221 -0.014055 5.23582 1.61601 16.68996 0.040363 -0.013423 -0.034615 5.23582 14.43959 16.68996 0.040363 0.013423 -0.034615 1.20957 9.77151 8.77064 -0.006146 0.005870 -0.014155 1.20957 6.28409 8.77064 -0.006146 -0.005870 -0.014155 9.28937 2.04985 13.88118 -0.008993 -0.003326 0.004106 9.28937 14.00575 13.88118 -0.008993 0.003326 0.004106 7.18239 2.17519 1.68836 -0.018556 -0.033409 -0.022762 7.18239 13.88041 1.68836 -0.018556 0.033409 -0.022762 6.20998 10.04854 11.94519 0.000256 0.015479 0.020264 6.20998 6.00706 11.94519 0.000256 -0.015479 0.020264 0.10014 3.20186 14.86404 0.004405 0.015015 0.016744 0.10014 12.85374 14.86404 0.004405 -0.015015 0.016744 6.81370 3.71800 1.36296 -0.017509 -0.054926 0.012819 6.81370 12.33760 1.36296 -0.017509 0.054926 0.012819 5.98229 11.28601 11.03092 0.000138 -0.003843 0.020032 5.98229 4.76959 11.03092 0.000138 0.003843 0.020032 5.83430 0.00000 3.76972 -0.009615 0.000000 -0.036717 1.23467 0.00000 11.87651 0.006017 0.000000 -0.007158 4.68781 8.02780 13.78387 0.014102 0.000000 -0.045906 4.50420 0.00000 4.62183 0.026710 0.000000 0.000960 2.67234 0.00000 11.11076 -0.010219 0.000000 0.011640 3.33036 8.02780 14.60523 -0.045803 0.000000 0.009212 7.99782 8.02780 1.63477 -0.003066 0.000000 -0.006433 4.51320 8.02780 4.07613 0.003079 0.000000 -0.000244 5.58053 13.10230 4.32990 -0.000643 -0.005375 0.004452 5.58053 2.95330 4.32990 -0.000643 0.005375 0.004452 0.04720 0.00000 4.11379 0.004618 0.000000 -0.017043 7.09586 0.00000 11.86842 0.000474 0.000000 -0.001943 8.44288 8.02780 14.23463 -0.002249 0.000000 0.007560 3.41779 0.00000 14.10798 -0.011065 0.000000 0.021515 3.46512 0.00000 1.31765 0.002551 0.000000 -0.018195 2.39344 8.02780 11.70846 0.001394 0.000000 0.013234 4.43279 4.99002 14.21202 0.006788 0.006040 -0.004012 4.43279 11.06558 14.21202 0.006788 -0.006040 -0.004012 2.77319 5.08041 1.99364 0.005713 -0.009361 0.001598 2.77319 10.97519 1.99364 0.005713 0.009361 0.001598 1.63089 12.87357 12.02187 0.007854 -0.008156 0.003862 1.63089 3.18203 12.02187 0.007854 0.008156 0.003862 1.27083 8.02780 3.36205 -0.005789 0.000000 -0.009415 7.51520 8.02780 4.93074 -0.020603 0.000000 0.015173 2.76590 14.15304 3.74753 -0.000549 -0.006170 0.001508 2.76590 1.90256 3.74753 -0.000549 0.006170 0.001508 0.20962 0.00000 13.53541 0.013297 0.000000 -0.019784 6.53871 0.00000 1.88650 0.001329 0.000000 0.005736 5.64695 8.02780 11.91542 -0.000132 0.000000 -0.009985 6.43265 0.00000 14.92859 0.003851 0.000000 -0.013072 0.47847 0.00000 0.97516 -0.020742 0.000000 0.010390 9.00630 8.02780 10.42768 -0.012918 0.000000 0.004734 1.55951 6.21955 14.09077 -0.009531 -0.001072 -0.015984 1.55951 9.83605 14.09077 -0.009531 0.001072 -0.015984 5.64626 5.88136 1.30965 0.019220 0.009607 0.012423 5.64626 10.17424 1.30965 0.019220 -0.009607 0.012423 4.41468 14.25130 11.42970 0.004509 -0.012322 0.003656 4.41468 1.80430 11.42970 0.004509 0.012322 0.003656 ----------------------------------------------------------------------------------- total drift: 0.267139 0.000000 -0.228415 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8736275076 eV energy without entropy= -1366.8383062852 energy(sigma->0) = -1366.85596690 d Force = 0.8697581E-03[-0.931E-04, 0.183E-02] d Energy = 0.8688026E-03 0.955E-06 d Force = 0.9476444E+02[ 0.948E+02, 0.948E+02] d Ewald = 0.9476443E+02 0.118E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5439879E-02 (-0.2959354E+00) number of electron 1119.9999953 magnetization augmentation part 69.9431000 magnetization free energy = -0.134502343389E+04 energy without entropy= -0.134498773115E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.6874565E-02 (-0.7577357E-02) number of electron 1119.9999953 magnetization augmentation part 69.9665566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7709 0.7709 free energy = -0.134503030845E+04 energy without entropy= -0.134499936274E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.5562823E-02 (-0.1018568E-02) number of electron 1119.9999953 magnetization augmentation part 69.8410764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5385 0.9350 0.1420 free energy = -0.134503587128E+04 energy without entropy= -0.134498642205E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.6339121E-02 (-0.2476735E-03) number of electron 1119.9999953 magnetization augmentation part 69.9632675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7167 1.2015 0.8241 0.1247 free energy = -0.134502953216E+04 energy without entropy= -0.134499809717E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3630561E-03 (-0.7168117E-03) number of electron 1119.9999953 magnetization augmentation part 69.9358316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8536 2.0022 0.9746 0.1231 0.3145 free energy = -0.134502989521E+04 energy without entropy= -0.134499279865E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4942188E-03 (-0.7322833E-03) number of electron 1119.9999953 magnetization augmentation part 69.9462930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 2.2847 0.9203 0.9203 0.1231 0.2917 free energy = -0.134502940099E+04 energy without entropy= -0.134499421869E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.3181922E-05 (-0.3374572E-04) number of electron 1119.9999953 magnetization augmentation part 69.9462930 magnetization free energy = -0.134502939781E+04 energy without entropy= -0.134499407158E+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 -40.1745 2 -40.0530 3 -39.8712 4 -39.8712 5 -44.3333 6 -44.3333 7 -42.9610 8 -42.9610 9 -42.9122 10 -42.9548 11 -41.4762 12 -41.4762 13 -39.9378 14 -39.9378 15 -42.8432 16 -42.8432 17 -94.8996 18 -94.8996 19 -94.8982 20 -94.8982 21 -99.5699 22 -99.5699 23 -99.1194 24 -99.1194 25 -96.5443 26 -96.5443 27 -98.4037 28 -98.4037 29 -96.2266 30 -96.2266 31 -98.2244 32 -98.2244 33 -74.7415 34 -74.7415 35 -74.7246 36 -74.7246 37 -74.6510 38 -74.6510 39 -74.7844 40 -74.7844 41 -74.8139 42 -74.8139 43 -74.6199 44 -74.6199 45 -74.0653 46 -74.0653 47 -74.0627 48 -74.0627 49 -76.2779 50 -75.9295 51 -75.9295 52 -76.0379 53 -76.0379 54 -78.6970 55 -78.6970 56 -79.0599 57 -79.0599 58 -78.9809 59 -78.9809 60 -79.1986 61 -79.1986 62 -78.7270 63 -78.7270 64 -78.7514 65 -78.7514 66 -79.4046 67 -79.4046 68 -78.5869 69 -78.5869 70 -79.3785 71 -80.3231 72 -80.3231 73 -79.3211 74 -79.3211 75 -79.4561 76 -79.4561 77 -80.0457 78 -80.0457 79 -79.3050 80 -75.7393 81 -75.7393 82 -77.8535 83 -77.8535 84 -76.0009 85 -76.0009 86 -77.9642 87 -77.9642 88 -75.9891 89 -75.9891 90 -77.9691 91 -77.9691 92 -76.1843 93 -76.1843 94 -78.1526 95 -78.1526 96 -75.8392 97 -75.8392 98 -78.0441 99 -78.0441 100 -75.8928 101 -75.8928 102 -77.9303 103 -77.9303 104 -76.3248 105 -76.3248 106 -77.7642 107 -77.7642 108 -75.7106 109 -75.7106 110 -77.4357 111 -77.4357 112 -76.6051 113 -78.5445 114 -79.0140 115 -78.2253 116 -76.2531 117 -76.5135 118 -77.5121 119 -77.5121 120 -80.1984 121 -80.1984 122 -77.6834 123 -77.6834 124 -76.2910 125 -76.2910 126 -78.2077 127 -78.2077 128 -76.7444 129 -76.7444 130 -78.9126 131 -78.9126 132 -77.2106 133 -77.2106 134 -80.5970 135 -80.5970 136 -77.8202 137 -77.8202 138 -79.6128 139 -77.8348 140 -77.2187 141 -40.1039 142 -40.2671 143 -39.4499 144 -39.4499 145 -39.3370 146 -39.3370 147 -39.5622 148 -39.5622 149 -39.2444 150 -39.2444 151 -43.3138 152 -43.1385 153 -43.3179 154 -43.3179 155 -43.5440 156 -43.5440 157 -43.1040 158 -43.1040 159 -42.9188 160 -42.9188 161 -43.1334 162 -43.1334 163 -43.2414 164 -43.2414 165 -43.5976 166 -43.5976 167 -42.8341 168 -42.8341 169 -43.1321 170 -43.1809 171 -40.4762 172 -41.6156 173 -40.4547 174 -42.5844 175 -42.5867 176 -40.7542 177 -39.8689 178 -40.3124 179 -42.9182 180 -42.5699 181 -40.1965 182 -40.4218 183 -40.8867 184 -40.8867 185 -43.1867 186 -43.1867 187 -40.6147 188 -40.6147 189 -40.8008 190 -40.8008 191 -43.3028 192 -43.3028 193 -41.3889 194 -41.3889 195 -39.9843 196 -39.9843 197 -41.1844 198 -41.1844 199 -39.8877 200 -39.8877 201 -41.8542 202 -41.8542 203 -40.4953 204 -40.4953 205 -42.4786 206 -42.4786 207 -40.4987 208 -40.4987 209 -42.1736 210 -42.1736 211 -40.8308 212 -40.8308 213 -43.7941 214 -43.7941 215 -41.2377 216 -41.2377 217 -40.0402 218 -40.0402 219 -44.1022 220 -44.1022 221 -41.5025 222 -41.5025 223 -42.8851 224 -41.0003 225 -40.9811 226 -43.4478 227 -41.4588 228 -40.9272 229 -41.0853 230 -40.0163 231 -39.8614 232 -39.8614 233 -40.1218 234 -38.1211 235 -37.5364 236 -37.1061 237 -40.5145 238 -37.9541 239 -37.0428 240 -37.0428 241 -40.6272 242 -40.6272 243 -37.6744 244 -37.6744 245 -98.6314 246 -98.2718 247 -98.1307 248 -98.1307 249 -96.0995 250 -98.1134 251 -96.4796 252 -95.4793 253 -97.4756 254 -96.2891 255 -95.5247 256 -95.5247 257 -98.1620 258 -98.1620 259 -95.9435 260 -95.9435 E-fermi : -0.6556 XC(G=0): -5.2857 alpha+bet : -4.4302 Fermi energy: -0.6555516801 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7858 2.00000 2 -33.3404 2.00000 3 -33.3402 2.00000 4 -33.2265 2.00000 5 -32.8367 2.00000 6 -32.7442 2.00000 7 -32.5989 2.00000 8 -32.5987 2.00000 9 -30.8399 2.00000 10 -30.6866 2.00000 11 -30.4007 2.00000 12 -30.4006 2.00000 13 -30.2606 2.00000 14 -29.8445 2.00000 15 -29.7779 2.00000 16 -29.7778 2.00000 17 -28.0198 2.00000 18 -28.0130 2.00000 19 -27.4734 2.00000 20 -27.4683 2.00000 21 -26.7776 2.00000 22 -26.7719 2.00000 23 -26.6350 2.00000 24 -26.6295 2.00000 25 -25.1617 2.00000 26 -25.1605 2.00000 27 -24.9251 2.00000 28 -24.9186 2.00000 29 -24.8560 2.00000 30 -24.8526 2.00000 31 -24.7471 2.00000 32 -24.7448 2.00000 33 -24.5915 2.00000 34 -24.5885 2.00000 35 -24.5809 2.00000 36 -24.5756 2.00000 37 -24.2775 2.00000 38 -24.1603 2.00000 39 -24.1428 2.00000 40 -24.1283 2.00000 41 -24.1078 2.00000 42 -24.1075 2.00000 43 -23.9640 2.00000 44 -23.8475 2.00000 45 -23.8197 2.00000 46 -23.8190 2.00000 47 -23.7989 2.00000 48 -23.7611 2.00000 49 -23.6887 2.00000 50 -23.6582 2.00000 51 -23.5806 2.00000 52 -23.5591 2.00000 53 -23.3745 2.00000 54 -23.3267 2.00000 55 -23.2862 2.00000 56 -23.2804 2.00000 57 -23.2683 2.00000 58 -23.2654 2.00000 59 -23.2630 2.00000 60 -23.2622 2.00000 61 -23.1864 2.00000 62 -23.1534 2.00000 63 -23.1518 2.00000 64 -23.0180 2.00000 65 -22.9508 2.00000 66 -22.9348 2.00000 67 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13.66743 6.37810 -0.007547 -0.007964 -0.009998 2.59590 2.38817 6.37810 -0.007547 0.007964 -0.009998 1.23964 14.33279 6.84044 -0.001391 -0.005216 -0.008236 1.23964 1.72281 6.84044 -0.001391 0.005216 -0.008236 7.93855 10.43626 7.13851 0.025056 -0.000480 0.004533 7.93855 5.61934 7.13851 0.025056 0.000480 0.004533 6.63110 9.67813 6.66665 0.031634 -0.010840 -0.021338 6.63110 6.37747 6.66665 0.031634 0.010840 -0.021338 0.73526 10.06001 3.88181 0.007280 0.024356 0.000443 0.73526 5.99559 3.88181 0.007280 -0.024356 0.000443 1.29147 11.18488 4.82860 -0.016060 0.025829 -0.011696 1.29147 4.87072 4.82860 -0.016060 -0.025829 -0.011696 2.53525 8.02780 1.64819 -0.029947 0.000000 -0.000082 3.82395 8.02780 0.72736 0.026604 0.000000 -0.003432 0.27535 0.00000 15.99450 0.014825 0.000000 0.023254 5.48828 8.02780 9.84128 0.000012 0.000000 -0.002713 9.18866 0.00000 17.40636 -0.004192 0.000000 -0.010954 6.39601 8.02780 8.57844 0.016456 0.000000 -0.004126 6.28299 0.00000 6.27530 -0.025437 0.000000 0.000999 1.09899 0.00000 9.63480 -0.022124 0.000000 -0.019263 4.96133 8.02780 16.32237 -0.000951 0.000000 -0.032978 9.06945 8.02780 19.84268 0.009385 0.000000 -0.014416 5.74667 0.00000 7.73580 -0.004405 0.000000 0.013648 1.61065 0.00000 8.14715 -0.001482 0.000000 -0.018419 4.43785 8.02780 17.80352 0.015061 0.000000 -0.013694 0.33617 8.02780 18.54027 0.029089 0.000000 0.005415 5.64684 2.49488 12.90923 0.014919 -0.003859 0.013437 5.64684 13.56072 12.90923 0.014919 0.003859 0.013437 1.39712 2.58549 2.56292 -0.001592 -0.001902 0.002936 1.39712 13.47011 2.56292 -0.001592 0.001902 0.002936 0.27777 10.39389 12.80518 0.016674 -0.015571 0.009780 0.27777 5.66171 12.80518 0.016674 0.015571 0.009780 6.44019 1.95194 14.17173 -0.011816 0.003269 -0.012323 6.44019 14.10366 14.17173 -0.011816 -0.003269 -0.012323 0.40601 2.10594 1.44859 -0.005103 -0.000362 -0.006019 0.40601 13.94966 1.44859 -0.005103 0.000362 -0.006019 8.94560 9.93164 11.59822 -0.014431 0.009120 0.004336 8.94560 6.12396 11.59822 -0.014431 -0.009120 0.004336 1.25378 5.94244 16.30881 -0.001765 -0.001915 -0.011345 1.25378 10.11316 16.30881 -0.001765 0.001915 -0.011345 4.75281 13.88118 9.47965 -0.023210 -0.000683 -0.002468 4.75281 2.17442 9.47965 -0.023210 0.000683 -0.002468 9.54803 6.39445 17.03757 0.010859 -0.006176 -0.020278 9.54803 9.66115 17.03757 0.010859 0.006176 -0.020278 6.10608 14.27554 8.83809 0.005522 0.006261 0.003592 6.10608 1.78006 8.83809 0.005522 -0.006261 0.003592 6.71102 2.15669 16.93998 0.025325 0.022579 0.018604 6.71102 13.89891 16.93998 0.025325 -0.022579 0.018604 9.34634 10.12832 9.15561 0.003603 -0.022535 -0.000085 9.34634 5.92728 9.15561 0.003603 0.022535 -0.000085 5.24516 1.61499 16.68604 0.022526 -0.030696 -0.057705 5.24516 14.44061 16.68604 0.022526 0.030696 -0.057705 1.21329 9.77164 8.76740 0.003567 -0.000999 -0.008487 1.21329 6.28396 8.76740 0.003567 0.000999 -0.008487 9.28894 2.04948 13.88133 -0.005795 -0.006947 0.005284 9.28894 14.00612 13.88133 -0.005795 0.006947 0.005284 7.17778 2.17689 1.68600 -0.001948 0.013893 0.001793 7.17778 13.87871 1.68600 -0.001948 -0.013893 0.001793 6.21000 10.04816 11.94602 0.000136 0.015179 0.017687 6.21000 6.00744 11.94602 0.000136 -0.015179 0.017687 0.10102 3.20124 14.86452 0.005265 0.013235 0.015642 0.10102 12.85436 14.86452 0.005265 -0.013235 0.015642 6.81047 3.71963 1.36519 -0.038089 -0.018361 -0.011895 6.81047 12.33597 1.36519 -0.038089 0.018361 -0.011895 5.98299 11.28625 11.03218 -0.005560 -0.001172 0.000563 5.98299 4.76935 11.03218 -0.005560 0.001172 0.000563 5.83120 0.00000 3.76813 -0.033019 0.000000 0.036310 1.23388 0.00000 11.87610 0.006147 0.000000 -0.019252 4.68708 8.02780 13.78567 0.008267 0.000000 -0.018206 4.49962 0.00000 4.61987 0.044100 0.000000 0.007111 2.67178 0.00000 11.10976 -0.036922 0.000000 0.005501 3.32909 8.02780 14.60691 0.000439 0.000000 0.017116 7.99666 8.02780 1.63285 -0.000201 0.000000 -0.008238 4.51061 8.02780 4.07504 0.003288 0.000000 -0.003027 5.57945 13.10492 4.33125 0.000274 -0.005408 0.007462 5.57945 2.95068 4.33125 0.000274 0.005408 0.007462 0.04566 0.00000 4.11176 0.003077 0.000000 -0.012751 7.09511 0.00000 11.86802 0.002276 0.000000 -0.002570 8.44284 8.02780 14.23701 -0.002680 0.000000 0.006676 3.41814 0.00000 14.10806 -0.012984 0.000000 0.022472 3.46225 0.00000 1.31546 0.005754 0.000000 -0.018944 2.39232 8.02780 11.70810 0.001893 0.000000 0.014131 4.43246 4.99030 14.21267 0.008707 0.004954 -0.008138 4.43246 11.06530 14.21267 0.008707 -0.004954 -0.008138 2.77320 5.07867 1.99297 0.005293 -0.007084 0.000796 2.77320 10.97693 1.99297 0.005293 0.007084 0.000796 1.63089 12.87375 12.02176 0.007813 -0.008438 0.003961 1.63089 3.18185 12.02176 0.007813 0.008438 0.003961 1.26939 8.02780 3.36092 -0.006272 0.000000 -0.006826 7.51243 8.02780 4.92982 -0.021404 0.000000 0.014986 2.76362 14.15287 3.74559 0.000236 -0.006577 -0.000861 2.76362 1.90273 3.74559 0.000236 0.006577 -0.000861 0.20873 0.00000 13.53470 0.015516 0.000000 -0.022058 6.53658 0.00000 1.88636 -0.000431 0.000000 0.007813 5.64652 8.02780 11.91701 -0.002169 0.000000 -0.012092 6.43203 0.00000 14.92927 0.005286 0.000000 -0.016332 0.47544 0.00000 0.97279 -0.018371 0.000000 0.010960 9.00472 8.02780 10.42769 -0.012297 0.000000 0.004760 1.55906 6.21926 14.09175 -0.007268 0.000672 -0.015799 1.55906 9.83634 14.09175 -0.007268 -0.000672 -0.015799 5.64610 5.88224 1.30744 0.014918 0.010420 0.012391 5.64610 10.17336 1.30744 0.014918 -0.010420 0.012391 4.41475 14.25070 11.43031 0.004804 -0.009837 0.003246 4.41475 1.80490 11.43031 0.004804 0.009837 0.003246 ----------------------------------------------------------------------------------- total drift: 0.209900 0.000000 -0.126346 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8784099130 eV energy without entropy= -1366.8430836846 energy(sigma->0) = -1366.86074680 d Force = 0.4735971E-02[ 0.210E-02, 0.738E-02] d Energy = 0.4782405E-02-0.464E-04 d Force = 0.1409647E+03[ 0.141E+03, 0.141E+03] d Ewald = 0.1409647E+03 0.257E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004782 1 .order -0.004736 -0.007376 -0.002096 (g-gl).g = 0.212E-01 g.g = 0.204E-01 gl.gl = 0.258E-01 g(Force) = 0.204E-01 g(Stress)= 0.000E+00 ortho =-0.486E-03 gamma = 0.82259 trial = 0.36864 opt step = 0.51492 (harmonic = 0.51492) maximal distance =0.01819805 next E = -1366.878779 (d E = -0.00515) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2148613E-02 (-0.4668284E-01) number of electron 1119.9999956 magnetization augmentation part 69.9448665 magnetization free energy = -0.134503154961E+04 energy without entropy= -0.134499606875E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1178872E-02 (-0.1212694E-02) number of electron 1119.9999956 magnetization augmentation part 69.9596365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6654 0.6654 free energy = -0.134503272848E+04 energy without entropy= -0.134500019783E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1290143E-02 (-0.1592005E-03) number of electron 1119.9999956 magnetization augmentation part 69.8968822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5371 0.9389 0.1354 free energy = -0.134503401862E+04 energy without entropy= -0.134499066014E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.1507156E-02 (-0.2899054E-04) number of electron 1119.9999956 magnetization augmentation part 69.9509878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6632 1.1354 0.7257 0.1285 free energy = -0.134503251147E+04 energy without entropy= -0.134499827304E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.7038866E-04 (-0.1566380E-03) number of electron 1119.9999956 magnetization augmentation part 69.9445438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8644 2.0409 0.9667 0.1276 0.3222 free energy = -0.134503258185E+04 energy without entropy= -0.134499701638E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.6226425E-04 (-0.8602512E-04) number of electron 1119.9999956 magnetization augmentation part 69.9445438 magnetization free energy = -0.134503251959E+04 energy without entropy= -0.134499717397E+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 -40.1736 2 -40.0548 3 -39.8753 4 -39.8753 5 -44.3333 6 -44.3333 7 -42.9595 8 -42.9595 9 -42.9100 10 -42.9531 11 -41.4770 12 -41.4770 13 -39.9388 14 -39.9388 15 -42.8426 16 -42.8426 17 -94.8989 18 -94.8989 19 -94.8989 20 -94.8989 21 -99.5670 22 -99.5670 23 -99.1163 24 -99.1163 25 -96.5455 26 -96.5455 27 -98.4022 28 -98.4022 29 -96.2256 30 -96.2256 31 -98.2235 32 -98.2235 33 -74.7436 34 -74.7436 35 -74.7288 36 -74.7288 37 -74.6471 38 -74.6471 39 -74.7813 40 -74.7813 41 -74.8161 42 -74.8161 43 -74.6232 44 -74.6232 45 -74.0667 46 -74.0667 47 -74.0607 48 -74.0607 49 -76.2801 50 -75.9306 51 -75.9306 52 -76.0407 53 -76.0407 54 -78.6959 55 -78.6959 56 -79.0612 57 -79.0612 58 -78.9760 59 -78.9760 60 -79.1954 61 -79.1954 62 -78.7249 63 -78.7249 64 -78.7465 65 -78.7465 66 -79.4032 67 -79.4032 68 -78.5860 69 -78.5860 70 -79.3766 71 -80.3235 72 -80.3235 73 -79.3204 74 -79.3204 75 -79.4542 76 -79.4542 77 -80.0460 78 -80.0460 79 -79.3047 80 -75.7411 81 -75.7411 82 -77.8502 83 -77.8502 84 -76.0030 85 -76.0030 86 -77.9611 87 -77.9611 88 -75.9897 89 -75.9897 90 -77.9658 91 -77.9658 92 -76.1827 93 -76.1827 94 -78.1525 95 -78.1525 96 -75.8367 97 -75.8367 98 -78.0421 99 -78.0421 100 -75.8944 101 -75.8944 102 -77.9286 103 -77.9286 104 -76.3264 105 -76.3264 106 -77.7642 107 -77.7642 108 -75.7062 109 -75.7062 110 -77.4392 111 -77.4392 112 -76.6071 113 -78.5425 114 -79.0125 115 -78.2205 116 -76.2524 117 -76.5102 118 -77.5121 119 -77.5121 120 -80.1987 121 -80.1987 122 -77.6836 123 -77.6836 124 -76.2906 125 -76.2906 126 -78.2076 127 -78.2076 128 -76.7467 129 -76.7467 130 -78.9107 131 -78.9107 132 -77.2117 133 -77.2117 134 -80.5975 135 -80.5975 136 -77.8197 137 -77.8197 138 -79.6115 139 -77.8371 140 -77.2178 141 -40.1054 142 -40.2699 143 -39.4547 144 -39.4547 145 -39.3395 146 -39.3395 147 -39.5687 148 -39.5687 149 -39.2432 150 -39.2432 151 -43.3066 152 -43.1355 153 -43.3171 154 -43.3171 155 -43.5437 156 -43.5437 157 -43.1067 158 -43.1067 159 -42.9212 160 -42.9212 161 -43.1348 162 -43.1348 163 -43.2378 164 -43.2378 165 -43.5941 166 -43.5941 167 -42.8344 168 -42.8344 169 -43.1359 170 -43.1712 171 -40.4815 172 -41.6116 173 -40.4588 174 -42.5813 175 -42.5824 176 -40.7423 177 -39.8710 178 -40.3110 179 -42.9184 180 -42.5679 181 -40.1909 182 -40.4245 183 -40.8842 184 -40.8842 185 -43.1877 186 -43.1877 187 -40.6161 188 -40.6161 189 -40.7979 190 -40.7979 191 -43.3045 192 -43.3045 193 -41.3884 194 -41.3884 195 -39.9842 196 -39.9842 197 -41.1887 198 -41.1887 199 -39.8856 200 -39.8856 201 -41.8563 202 -41.8563 203 -40.4941 204 -40.4941 205 -42.4778 206 -42.4778 207 -40.5047 208 -40.5047 209 -42.1724 210 -42.1724 211 -40.8320 212 -40.8320 213 -43.7890 214 -43.7890 215 -41.2377 216 -41.2377 217 -40.0416 218 -40.0416 219 -44.1068 220 -44.1068 221 -41.5043 222 -41.5043 223 -42.8746 224 -41.0000 225 -40.9770 226 -43.4446 227 -41.4574 228 -40.9215 229 -41.0850 230 -40.0159 231 -39.8605 232 -39.8605 233 -40.1214 234 -38.1220 235 -37.5359 236 -37.1045 237 -40.5155 238 -37.9559 239 -37.0428 240 -37.0428 241 -40.6282 242 -40.6282 243 -37.6737 244 -37.6737 245 -98.6317 246 -98.2738 247 -98.1303 248 -98.1303 249 -96.1002 250 -98.1152 251 -96.4798 252 -95.4818 253 -97.4763 254 -96.2899 255 -95.5250 256 -95.5250 257 -98.1627 258 -98.1627 259 -95.9433 260 -95.9433 E-fermi : -0.6556 XC(G=0): -5.2848 alpha+bet : -4.4302 Fermi energy: -0.6556288855 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7856 2.00000 2 -33.3413 2.00000 3 -33.3412 2.00000 4 -33.2274 2.00000 5 -32.8363 2.00000 6 -32.7438 2.00000 7 -32.5981 2.00000 8 -32.5978 2.00000 9 -30.8408 2.00000 10 -30.6883 2.00000 11 -30.4000 2.00000 12 -30.3999 2.00000 13 -30.2602 2.00000 14 -29.8429 2.00000 15 -29.7779 2.00000 16 -29.7778 2.00000 17 -28.0213 2.00000 18 -28.0145 2.00000 19 -27.4745 2.00000 20 -27.4693 2.00000 21 -26.7752 2.00000 22 -26.7695 2.00000 23 -26.6345 2.00000 24 -26.6290 2.00000 25 -25.1624 2.00000 26 -25.1612 2.00000 27 -24.9240 2.00000 28 -24.9175 2.00000 29 -24.8559 2.00000 30 -24.8525 2.00000 31 -24.7482 2.00000 32 -24.7459 2.00000 33 -24.5911 2.00000 34 -24.5881 2.00000 35 -24.5805 2.00000 36 -24.5752 2.00000 37 -24.2724 2.00000 38 -24.1596 2.00000 39 -24.1419 2.00000 40 -24.1280 2.00000 41 -24.1085 2.00000 42 -24.1039 2.00000 43 -23.9618 2.00000 44 -23.8496 2.00000 45 -23.8216 2.00000 46 -23.8169 2.00000 47 -23.7969 2.00000 48 -23.7611 2.00000 49 -23.6881 2.00000 50 -23.6566 2.00000 51 -23.5799 2.00000 52 -23.5581 2.00000 53 -23.3744 2.00000 54 -23.3273 2.00000 55 -23.2877 2.00000 56 -23.2819 2.00000 57 -23.2699 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0.004236 8.94565 6.12426 11.59876 -0.014735 -0.011813 0.004236 1.25314 5.94210 16.30918 -0.000692 -0.001047 -0.011438 1.25314 10.11350 16.30918 -0.000692 0.001047 -0.011438 4.75298 13.88086 9.47954 -0.029947 -0.001050 0.007947 4.75298 2.17474 9.47954 -0.029947 0.001050 0.007947 9.54791 6.39489 17.03836 0.014892 -0.009594 -0.018711 9.54791 9.66071 17.03836 0.014892 0.009594 -0.018711 6.10570 14.27517 8.83755 0.010350 0.008685 0.004703 6.10570 1.78043 8.83755 0.010350 -0.008685 0.004703 6.71344 2.15803 16.94264 0.013274 0.021660 0.021526 6.71344 13.89757 16.94264 0.013274 -0.021660 0.021526 9.34797 10.12631 9.15621 -0.001040 -0.023552 0.005309 9.34797 5.92929 9.15621 -0.001040 0.023552 0.005309 5.24887 1.61458 16.68449 0.015950 -0.037338 -0.066772 5.24887 14.44102 16.68449 0.015950 0.037338 -0.066772 1.21476 9.77170 8.76612 0.007219 -0.003725 -0.006066 1.21476 6.28390 8.76612 0.007219 0.003725 -0.006066 9.28877 2.04933 13.88139 -0.004632 -0.008443 0.005619 9.28877 14.00627 13.88139 -0.004632 0.008443 0.005619 7.17595 2.17757 1.68507 0.004291 0.032660 0.011366 7.17595 13.87803 1.68507 0.004291 -0.032660 0.011366 6.21000 10.04800 11.94634 0.000040 0.015188 0.016496 6.21000 6.00760 11.94634 0.000040 -0.015188 0.016496 0.10137 3.20100 14.86471 0.005526 0.012550 0.015186 0.10137 12.85460 14.86471 0.005526 -0.012550 0.015186 6.80919 3.72028 1.36608 -0.046180 -0.004041 -0.021608 6.80919 12.33532 1.36608 -0.046180 0.004041 -0.021608 5.98327 11.28634 11.03268 -0.007896 -0.000074 -0.007312 5.98327 4.76926 11.03268 -0.007896 0.000074 -0.007312 5.82998 0.00000 3.76750 -0.042018 0.000000 0.064898 1.23357 0.00000 11.87594 0.006287 0.000000 -0.024432 4.68679 8.02780 13.78638 0.005943 0.000000 -0.007404 4.49781 0.00000 4.61909 0.051516 0.000000 0.009489 2.67156 0.00000 11.10937 -0.047942 0.000000 0.002752 3.32858 8.02780 14.60758 0.018942 0.000000 0.020230 7.99620 8.02780 1.63209 -0.000463 0.000000 -0.010201 4.50958 8.02780 4.07461 0.003923 0.000000 -0.004930 5.57902 13.10596 4.33179 -0.000347 -0.004593 0.008390 5.57902 2.94964 4.33179 -0.000347 0.004593 0.008390 0.04505 0.00000 4.11095 0.006484 0.000000 -0.009657 7.09481 0.00000 11.86786 0.002092 0.000000 -0.003740 8.44282 8.02780 14.23796 -0.003223 0.000000 0.007578 3.41828 0.00000 14.10808 -0.013441 0.000000 0.022685 3.46111 0.00000 1.31459 0.006530 0.000000 -0.017387 2.39188 8.02780 11.70796 0.000966 0.000000 0.013384 4.43233 4.99041 14.21293 0.008086 0.004592 -0.008145 4.43233 11.06519 14.21293 0.008086 -0.004592 -0.008145 2.77321 5.07799 1.99271 0.004900 -0.006978 -0.000253 2.77321 10.97761 1.99271 0.004900 0.006978 -0.000253 1.63089 12.87382 12.02172 0.007771 -0.008078 0.003355 1.63089 3.18178 12.02172 0.007771 0.008078 0.003355 1.26882 8.02780 3.36047 -0.007088 0.000000 -0.006611 7.51134 8.02780 4.92945 -0.022216 0.000000 0.014606 2.76271 14.15281 3.74482 0.000200 -0.006645 -0.002493 2.76271 1.90279 3.74482 0.000200 0.006645 -0.002493 0.20838 0.00000 13.53442 0.015637 0.000000 -0.023691 6.53573 0.00000 1.88631 -0.001558 0.000000 0.008250 5.64635 8.02780 11.91764 -0.003231 0.000000 -0.011825 6.43178 0.00000 14.92954 0.005544 0.000000 -0.017192 0.47423 0.00000 0.97185 -0.019132 0.000000 0.009514 9.00409 8.02780 10.42769 -0.013121 0.000000 0.004423 1.55889 6.21915 14.09214 -0.007000 0.000975 -0.015395 1.55889 9.83645 14.09214 -0.007000 -0.000975 -0.015395 5.64603 5.88259 1.30657 0.013199 0.010744 0.011897 5.64603 10.17301 1.30657 0.013199 -0.010744 0.011897 4.41478 14.25046 11.43055 0.004925 -0.009485 0.003512 4.41478 1.80514 11.43055 0.004925 0.009485 0.003512 ----------------------------------------------------------------------------------- total drift: 0.213681 0.000000 -0.057222 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8788921469 eV energy without entropy= -1366.8435465250 energy(sigma->0) = -1366.86121934 d Force = 0.4609146E-03[ 0.903E-04, 0.832E-03] d Energy = 0.4822339E-03-0.213E-04 d Force = 0.5594182E+02[ 0.559E+02, 0.559E+02] d Ewald = 0.5594182E+02 0.451E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.5781289E-02 (-0.1857492E+00) number of electron 1119.9999960 magnetization augmentation part 69.9371737 magnetization free energy = -0.134503836314E+04 energy without entropy= -0.134500212460E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.5452438E-02 (-0.5572346E-02) number of electron 1119.9999960 magnetization augmentation part 69.9809950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5677 0.5677 free energy = -0.134504381558E+04 energy without entropy= -0.134501638123E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5258796E-02 (-0.7851624E-03) number of electron 1119.9999960 magnetization augmentation part 69.8333737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5317 0.9237 0.1397 free energy = -0.134504907438E+04 energy without entropy= -0.134499924326E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.6712993E-02 (-0.3035648E-03) number of electron 1119.9999960 magnetization augmentation part 69.9620889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6431 1.1728 0.6294 0.1270 free energy = -0.134504236139E+04 energy without entropy= -0.134501111543E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.9889192E-04 (-0.6448917E-03) number of electron 1119.9999960 magnetization augmentation part 69.9447815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8649 1.9913 0.9737 0.3678 0.1271 free energy = -0.134504226249E+04 energy without entropy= -0.134500736154E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1501920E-03 (-0.3694024E-03) number of electron 1119.9999960 magnetization augmentation part 69.9398450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9250 2.2360 0.9600 0.9600 0.1271 0.3415 free energy = -0.134504211230E+04 energy without entropy= -0.134500629419E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2392915E-04 (-0.3810149E-04) number of electron 1119.9999960 magnetization augmentation part 69.9398450 magnetization free energy = -0.134504208837E+04 energy without entropy= -0.134500674465E+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 -40.1786 2 -40.0534 3 -39.8780 4 -39.8780 5 -44.3291 6 -44.3291 7 -42.9596 8 -42.9596 9 -42.9009 10 -42.9501 11 -41.4800 12 -41.4800 13 -39.9398 14 -39.9398 15 -42.8434 16 -42.8434 17 -94.9032 18 -94.9032 19 -94.8957 20 -94.8957 21 -99.5695 22 -99.5695 23 -99.1123 24 -99.1123 25 -96.5468 26 -96.5468 27 -98.3964 28 -98.3964 29 -96.2252 30 -96.2252 31 -98.2212 32 -98.2212 33 -74.7413 34 -74.7413 35 -74.7363 36 -74.7363 37 -74.6449 38 -74.6449 39 -74.7880 40 -74.7880 41 -74.8093 42 -74.8093 43 -74.6210 44 -74.6210 45 -74.0628 46 -74.0628 47 -74.0632 48 -74.0632 49 -76.2791 50 -75.9321 51 -75.9321 52 -76.0477 53 -76.0477 54 -78.6926 55 -78.6926 56 -79.0540 57 -79.0540 58 -78.9845 59 -78.9845 60 -79.1958 61 -79.1958 62 -78.7211 63 -78.7211 64 -78.7424 65 -78.7424 66 -79.4040 67 -79.4040 68 -78.5786 69 -78.5786 70 -79.3747 71 -80.3170 72 -80.3170 73 -79.3199 74 -79.3199 75 -79.4483 76 -79.4483 77 -80.0463 78 -80.0463 79 -79.3047 80 -75.7378 81 -75.7378 82 -77.8462 83 -77.8462 84 -76.0081 85 -76.0081 86 -77.9588 87 -77.9588 88 -75.9895 89 -75.9895 90 -77.9722 91 -77.9722 92 -76.1825 93 -76.1825 94 -78.1338 95 -78.1338 96 -75.8332 97 -75.8332 98 -78.0402 99 -78.0402 100 -75.8940 101 -75.8940 102 -77.9272 103 -77.9272 104 -76.3311 105 -76.3311 106 -77.7597 107 -77.7597 108 -75.7080 109 -75.7080 110 -77.4374 111 -77.4374 112 -76.6116 113 -78.5375 114 -79.0107 115 -78.2173 116 -76.2518 117 -76.5077 118 -77.5136 119 -77.5136 120 -80.1974 121 -80.1974 122 -77.6831 123 -77.6831 124 -76.2936 125 -76.2936 126 -78.2050 127 -78.2050 128 -76.7466 129 -76.7466 130 -78.9089 131 -78.9089 132 -77.2111 133 -77.2111 134 -80.5978 135 -80.5978 136 -77.8205 137 -77.8205 138 -79.6147 139 -77.8384 140 -77.2210 141 -40.1063 142 -40.2670 143 -39.4424 144 -39.4424 145 -39.3462 146 -39.3462 147 -39.5861 148 -39.5861 149 -39.2512 150 -39.2512 151 -43.3045 152 -43.1398 153 -43.2872 154 -43.2872 155 -43.5388 156 -43.5388 157 -43.1050 158 -43.1050 159 -42.9214 160 -42.9214 161 -43.1141 162 -43.1141 163 -43.2273 164 -43.2273 165 -43.6008 166 -43.6008 167 -42.8453 168 -42.8453 169 -43.1363 170 -43.1570 171 -40.4938 172 -41.6051 173 -40.4625 174 -42.5723 175 -42.5843 176 -40.7418 177 -39.8609 178 -40.3146 179 -42.9074 180 -42.5609 181 -40.1994 182 -40.4020 183 -40.8929 184 -40.8929 185 -43.1855 186 -43.1855 187 -40.6103 188 -40.6103 189 -40.8014 190 -40.8014 191 -43.2957 192 -43.2957 193 -41.3901 194 -41.3901 195 -39.9746 196 -39.9746 197 -41.1880 198 -41.1880 199 -39.8897 200 -39.8897 201 -41.8501 202 -41.8501 203 -40.4798 204 -40.4798 205 -42.4757 206 -42.4757 207 -40.4892 208 -40.4892 209 -42.1742 210 -42.1742 211 -40.8343 212 -40.8343 213 -43.7891 214 -43.7891 215 -41.2408 216 -41.2408 217 -40.0357 218 -40.0357 219 -44.0916 220 -44.0916 221 -41.5061 222 -41.5061 223 -42.8860 224 -41.0067 225 -40.9668 226 -43.4630 227 -41.4689 228 -40.9257 229 -41.0833 230 -40.0125 231 -39.8599 232 -39.8599 233 -40.1207 234 -38.1188 235 -37.5379 236 -37.1025 237 -40.5164 238 -37.9583 239 -37.0435 240 -37.0435 241 -40.6281 242 -40.6281 243 -37.6726 244 -37.6726 245 -98.6275 246 -98.2772 247 -98.1290 248 -98.1290 249 -96.0977 250 -98.1116 251 -96.4799 252 -95.4862 253 -97.4779 254 -96.2921 255 -95.5295 256 -95.5295 257 -98.1687 258 -98.1687 259 -95.9396 260 -95.9396 E-fermi : -0.6554 XC(G=0): -5.2847 alpha+bet : -4.4302 Fermi energy: -0.6553777373 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7840 2.00000 2 -33.3412 2.00000 3 -33.3410 2.00000 4 -33.2283 2.00000 5 -32.8355 2.00000 6 -32.7406 2.00000 7 -32.5974 2.00000 8 -32.5972 2.00000 9 -30.8375 2.00000 10 -30.6907 2.00000 11 -30.3988 2.00000 12 -30.3988 2.00000 13 -30.2622 2.00000 14 -29.8409 2.00000 15 -29.7785 2.00000 16 -29.7784 2.00000 17 -28.0155 2.00000 18 -28.0087 2.00000 19 -27.4696 2.00000 20 -27.4645 2.00000 21 -26.7748 2.00000 22 -26.7691 2.00000 23 -26.6340 2.00000 24 -26.6284 2.00000 25 -25.1584 2.00000 26 -25.1572 2.00000 27 -24.9267 2.00000 28 -24.9202 2.00000 29 -24.8456 2.00000 30 -24.8422 2.00000 31 -24.7443 2.00000 32 -24.7419 2.00000 33 -24.5940 2.00000 34 -24.5910 2.00000 35 -24.5754 2.00000 36 -24.5701 2.00000 37 -24.2835 2.00000 38 -24.1550 2.00000 39 -24.1340 2.00000 40 -24.1229 2.00000 41 -24.1050 2.00000 42 -24.1023 2.00000 43 -23.9565 2.00000 44 -23.8386 2.00000 45 -23.8217 2.00000 46 -23.8120 2.00000 47 -23.7990 2.00000 48 -23.7572 2.00000 49 -23.6863 2.00000 50 -23.6546 2.00000 51 -23.5796 2.00000 52 -23.5577 2.00000 53 -23.3730 2.00000 54 -23.3254 2.00000 55 -23.2883 2.00000 56 -23.2823 2.00000 57 -23.2709 2.00000 58 -23.2651 2.00000 59 -23.2610 2.00000 60 -23.2579 2.00000 61 -23.1758 2.00000 62 -23.1433 2.00000 63 -23.1421 2.00000 64 -23.0111 2.00000 65 -22.9480 2.00000 66 -22.9319 2.00000 67 -22.6499 2.00000 68 -22.6461 2.00000 69 -22.6244 2.00000 70 -22.6171 2.00000 71 -22.5408 2.00000 72 -22.5369 2.00000 73 -22.4898 2.00000 74 -22.4543 2.00000 75 -22.4488 2.00000 76 -22.4384 2.00000 77 -22.4053 2.00000 78 -22.3990 2.00000 79 -22.3521 2.00000 80 -22.3123 2.00000 81 -22.2691 2.00000 82 -22.2649 2.00000 83 -22.2558 2.00000 84 -22.1217 2.00000 85 -22.1179 2.00000 86 -21.9082 2.00000 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0.026683 8.06500 13.45959 19.08280 -0.003964 0.001110 0.026683 9.51782 1.86854 18.98070 -0.004626 0.017272 -0.012709 9.51782 14.18706 18.98070 -0.004626 -0.017272 -0.012709 1.49755 8.02780 6.06970 0.011634 0.000000 0.024710 0.81951 8.02780 7.48078 0.007384 0.000000 0.001584 6.90912 10.45794 2.73878 0.015400 -0.007966 -0.008813 6.90912 5.59766 2.73878 0.015400 0.007966 -0.008813 7.74197 9.83704 3.98188 0.003525 -0.001538 0.000684 7.74197 6.21856 3.98188 0.003525 0.001538 0.000684 2.59631 13.66649 6.37899 -0.003831 -0.010221 -0.015195 2.59631 2.38911 6.37899 -0.003831 0.010221 -0.015195 1.23970 14.33198 6.83893 -0.012976 0.003001 -0.012579 1.23970 1.72362 6.83893 -0.012976 -0.003001 -0.012579 7.94481 10.44299 7.14667 -0.005270 -0.003426 0.007935 7.94481 5.61261 7.14667 -0.005270 0.003426 0.007935 6.64733 9.67792 6.65848 0.036030 0.007479 -0.002574 6.64733 6.37768 6.65848 0.036030 -0.007479 -0.002574 0.73508 10.06121 3.88024 0.005201 0.008773 0.000600 0.73508 5.99439 3.88024 0.005201 -0.008773 0.000600 1.29132 11.18575 4.82586 0.000052 0.032163 0.024535 1.29132 4.86985 4.82586 0.000052 -0.032163 0.024535 2.53360 8.02780 1.64535 -0.039442 0.000000 0.019457 3.82178 8.02780 0.72289 -0.064806 0.000000 -0.005829 0.27660 0.00000 15.99557 0.012375 0.000000 -0.026498 5.48843 8.02780 9.84200 -0.003514 0.000000 -0.028213 9.18790 0.00000 17.40481 -0.003902 0.000000 -0.004560 6.39631 8.02780 8.57890 -0.001457 0.000000 -0.003539 6.27956 0.00000 6.27428 -0.018077 0.000000 0.007262 1.09904 0.00000 9.63507 -0.026334 0.000000 -0.035688 4.95909 8.02780 16.32283 0.006604 0.000000 -0.011993 9.06930 8.02780 19.84366 0.010118 0.000000 0.017292 5.74635 0.00000 7.73586 0.024298 0.000000 -0.001977 1.60932 0.00000 8.14556 -0.009985 0.000000 -0.007955 4.43813 8.02780 17.80529 -0.001358 0.000000 -0.007110 0.33648 8.02780 18.54115 -0.032043 0.000000 0.027938 5.64785 2.49451 12.90907 -0.004381 -0.007806 -0.005148 5.64785 13.56109 12.90907 -0.004381 0.007806 -0.005148 1.39267 2.58310 2.56002 -0.000594 0.007987 0.006723 1.39267 13.47250 2.56002 -0.000594 -0.007987 0.006723 0.27817 10.39335 12.80613 0.009047 -0.007995 0.001812 0.27817 5.66225 12.80613 0.009047 0.007995 0.001812 6.44006 1.95203 14.17182 -0.011999 0.010713 -0.016042 6.44006 14.10357 14.17182 -0.011999 -0.010713 -0.016042 0.40125 2.10521 1.44625 -0.005751 0.020332 0.003487 0.40125 13.95039 1.44625 -0.005751 -0.020332 0.003487 8.94545 9.93095 11.59992 -0.017656 0.009403 -0.001067 8.94545 6.12465 11.59992 -0.017656 -0.009403 -0.001067 1.25184 5.94139 16.30973 -0.013786 0.001603 0.030533 1.25184 10.11421 16.30973 -0.013786 -0.001603 0.030533 4.75275 13.88018 9.47947 -0.031410 -0.003028 0.013561 4.75275 2.17542 9.47947 -0.031410 0.003028 0.013561 9.54795 6.39559 17.03959 0.002836 -0.007475 -0.013266 9.54795 9.66001 17.03959 0.002836 0.007475 -0.013266 6.10514 14.27460 8.83656 0.009092 0.005232 0.006923 6.10514 1.78100 8.83656 0.009092 -0.005232 0.006923 6.71858 2.16115 16.94841 -0.029966 0.023464 0.041323 6.71858 13.89445 16.94841 -0.029966 -0.023464 0.041323 9.35123 10.12182 9.15751 -0.002381 -0.025400 0.010196 9.35123 5.93378 9.15751 -0.002381 0.025400 0.010196 5.25664 1.61305 16.68008 0.049449 0.001721 -0.020663 5.25664 14.44255 16.68008 0.049449 -0.001721 -0.020663 1.21787 9.77173 8.76341 0.019172 -0.012541 0.002151 1.21787 6.28387 8.76341 0.019172 0.012541 0.002151 9.28834 2.04887 13.88161 -0.001320 -0.019859 0.006206 9.28834 14.00673 13.88161 -0.001320 0.019859 0.006206 7.17235 2.17956 1.68340 0.015894 0.027032 0.024474 7.17235 13.87604 1.68340 0.015894 -0.027032 0.024474 6.21001 10.04798 11.94732 -0.001697 0.006143 0.014067 6.21001 6.00762 11.94732 -0.001697 -0.006143 0.014067 0.10218 3.20075 14.86538 -0.002078 0.004505 -0.002361 0.10218 12.85485 14.86538 -0.002078 -0.004505 -0.002361 6.80573 3.72150 1.36745 -0.013475 -0.022102 0.015547 6.80573 12.33410 1.36745 -0.013475 0.022102 0.015547 5.98368 11.28653 11.03355 -0.009651 -0.000593 -0.013273 5.98368 4.76907 11.03355 -0.009651 0.000593 -0.013273 5.82669 0.00000 3.76748 -0.032475 0.000000 0.034457 1.23306 0.00000 11.87514 -0.001963 0.000000 -0.002867 4.68633 8.02780 13.78768 -0.009029 0.000000 0.033746 4.49513 0.00000 4.61770 -0.010977 0.000000 0.002595 2.67020 0.00000 11.10863 -0.008614 0.000000 0.011278 3.32793 8.02780 14.60931 0.010895 0.000000 0.021097 7.99526 8.02780 1.63037 0.000578 0.000000 -0.013518 4.50758 8.02780 4.07364 0.004416 0.000000 -0.002740 5.57815 13.10796 4.33303 -0.003412 -0.005740 0.007861 5.57815 2.94764 4.33303 -0.003412 0.005740 0.007861 0.04395 0.00000 4.10915 0.005874 0.000000 -0.007661 7.09425 0.00000 11.86746 0.003048 0.000000 -0.008515 8.44273 8.02780 14.24002 -0.002225 0.000000 0.006847 3.41831 0.00000 14.10858 -0.014866 0.000000 0.022756 3.45895 0.00000 1.31251 0.011020 0.000000 -0.012358 2.39101 8.02780 11.70793 0.003648 0.000000 0.013398 4.43222 4.99073 14.21329 0.007835 0.003073 -0.006735 4.43222 11.06487 14.21329 0.007835 -0.003073 -0.006735 2.77331 5.07647 1.99217 0.002665 -0.006720 -0.000404 2.77331 10.97913 1.99217 0.002665 0.006720 -0.000404 1.63105 12.87381 12.02170 0.008497 -0.008062 0.003309 1.63105 3.18179 12.02170 0.008497 0.008062 0.003309 1.26754 8.02780 3.35944 -0.005425 0.000000 -0.006314 7.50870 8.02780 4.92899 -0.023220 0.000000 0.015374 2.76089 14.15255 3.74322 0.000504 -0.006233 -0.003941 2.76089 1.90305 3.74322 0.000504 0.006233 -0.003941 0.20797 0.00000 13.53341 0.014606 0.000000 -0.018784 6.53400 0.00000 1.88636 -0.003634 0.000000 0.006296 5.64594 8.02780 11.91868 -0.005553 0.000000 -0.009245 6.43138 0.00000 14.92975 0.006100 0.000000 -0.015410 0.47144 0.00000 0.97013 -0.016651 0.000000 0.009455 9.00258 8.02780 10.42779 -0.011594 0.000000 0.004762 1.55840 6.21894 14.09262 -0.006129 0.001562 -0.013766 1.55840 9.83666 14.09262 -0.006129 -0.001562 -0.013766 5.64615 5.88350 1.30504 0.012811 0.008661 0.014448 5.64615 10.17210 1.30504 0.012811 -0.008661 0.014448 4.41493 14.24980 11.43111 0.003345 -0.006497 0.000535 4.41493 1.80580 11.43111 0.003345 0.006497 0.000535 ----------------------------------------------------------------------------------- total drift: 0.178074 0.000000 -0.093653 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8835783219 eV energy without entropy= -1366.8482345995 energy(sigma->0) = -1366.86590646 d Force = 0.4716393E-02[ 0.229E-02, 0.715E-02] d Energy = 0.4686175E-02 0.302E-04 d Force = 0.1121617E+03[ 0.112E+03, 0.112E+03] d Ewald = 0.1121618E+03-0.257E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004686 1 .order -0.004716 -0.007147 -0.002286 (g-gl).g = 0.151E-01 g.g = 0.175E-01 gl.gl = 0.204E-01 g(Force) = 0.175E-01 g(Stress)= 0.000E+00 ortho = 0.617E-03 gamma = 0.74033 trial = 0.39789 opt step = 0.58503 (harmonic = 0.58503) maximal distance =0.01626473 next E = -1366.884146 (d E = -0.00525) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2031347E-02 (-0.4115943E-01) number of electron 1119.9999962 magnetization augmentation part 69.9386538 magnetization free energy = -0.134504414365E+04 energy without entropy= -0.134500846212E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1237636E-02 (-0.1230629E-02) number of electron 1119.9999962 magnetization augmentation part 69.9603961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5541 0.5541 free energy = -0.134504538128E+04 energy without entropy= -0.134501388926E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.1301169E-02 (-0.2299761E-03) number of electron 1119.9999961 magnetization augmentation part 69.8886077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5413 0.9434 0.1393 free energy = -0.134504668245E+04 energy without entropy= -0.134500281642E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.1634136E-02 (-0.6082303E-04) number of electron 1119.9999962 magnetization augmentation part 69.9494502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6016 1.1449 0.5308 0.1292 free energy = -0.134504504832E+04 energy without entropy= -0.134501145444E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.2478949E-04 (-0.1930941E-03) number of electron 1119.9999962 magnetization augmentation part 69.9415641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8615 2.0159 0.9668 0.3341 0.1291 free energy = -0.134504502353E+04 energy without entropy= -0.134500982615E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3144235E-04 (-0.6326172E-04) number of electron 1119.9999962 magnetization augmentation part 69.9415641 magnetization free energy = -0.134504499209E+04 energy without entropy= -0.134500955476E+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 -40.1807 2 -40.0524 3 -39.8789 4 -39.8789 5 -44.3273 6 -44.3273 7 -42.9598 8 -42.9598 9 -42.8967 10 -42.9485 11 -41.4813 12 -41.4813 13 -39.9402 14 -39.9402 15 -42.8437 16 -42.8437 17 -94.9044 18 -94.9044 19 -94.8948 20 -94.8948 21 -99.5706 22 -99.5706 23 -99.1101 24 -99.1101 25 -96.5479 26 -96.5479 27 -98.3936 28 -98.3936 29 -96.2249 30 -96.2249 31 -98.2199 32 -98.2199 33 -74.7414 34 -74.7414 35 -74.7390 36 -74.7390 37 -74.6439 38 -74.6439 39 -74.7909 40 -74.7909 41 -74.8062 42 -74.8062 43 -74.6208 44 -74.6208 45 -74.0594 46 -74.0594 47 -74.0658 48 -74.0658 49 -76.2783 50 -75.9327 51 -75.9327 52 -76.0507 53 -76.0507 54 -78.6916 55 -78.6916 56 -79.0511 57 -79.0511 58 -78.9881 59 -78.9881 60 -79.1958 61 -79.1958 62 -78.7194 63 -78.7194 64 -78.7405 65 -78.7405 66 -79.4044 67 -79.4044 68 -78.5742 69 -78.5742 70 -79.3738 71 -80.3144 72 -80.3144 73 -79.3198 74 -79.3198 75 -79.4467 76 -79.4467 77 -80.0455 78 -80.0455 79 -79.3036 80 -75.7373 81 -75.7373 82 -77.8453 83 -77.8453 84 -76.0099 85 -76.0099 86 -77.9576 87 -77.9576 88 -75.9883 89 -75.9883 90 -77.9744 91 -77.9744 92 -76.1841 93 -76.1841 94 -78.1258 95 -78.1258 96 -75.8303 97 -75.8303 98 -78.0391 99 -78.0391 100 -75.8938 101 -75.8938 102 -77.9258 103 -77.9258 104 -76.3335 105 -76.3335 106 -77.7579 107 -77.7579 108 -75.7080 109 -75.7080 110 -77.4369 111 -77.4369 112 -76.6132 113 -78.5353 114 -79.0107 115 -78.2158 116 -76.2516 117 -76.5072 118 -77.5139 119 -77.5139 120 -80.1964 121 -80.1964 122 -77.6832 123 -77.6832 124 -76.2943 125 -76.2943 126 -78.2030 127 -78.2030 128 -76.7467 129 -76.7467 130 -78.9084 131 -78.9084 132 -77.2112 133 -77.2112 134 -80.5981 135 -80.5981 136 -77.8203 137 -77.8203 138 -79.6169 139 -77.8378 140 -77.2222 141 -40.1065 142 -40.2650 143 -39.4363 144 -39.4363 145 -39.3491 146 -39.3491 147 -39.5943 148 -39.5943 149 -39.2553 150 -39.2553 151 -43.3037 152 -43.1419 153 -43.2734 154 -43.2734 155 -43.5365 156 -43.5365 157 -43.1044 158 -43.1044 159 -42.9217 160 -42.9217 161 -43.1044 162 -43.1044 163 -43.2219 164 -43.2219 165 -43.6039 166 -43.6039 167 -42.8504 168 -42.8504 169 -43.1365 170 -43.1504 171 -40.4996 172 -41.6019 173 -40.4642 174 -42.5678 175 -42.5855 176 -40.7416 177 -39.8560 178 -40.3165 179 -42.9022 180 -42.5575 181 -40.2037 182 -40.3913 183 -40.8969 184 -40.8969 185 -43.1844 186 -43.1844 187 -40.6077 188 -40.6077 189 -40.8030 190 -40.8030 191 -43.2916 192 -43.2916 193 -41.3911 194 -41.3911 195 -39.9698 196 -39.9698 197 -41.1873 198 -41.1873 199 -39.8917 200 -39.8917 201 -41.8469 202 -41.8469 203 -40.4730 204 -40.4730 205 -42.4749 206 -42.4749 207 -40.4811 208 -40.4811 209 -42.1753 210 -42.1753 211 -40.8354 212 -40.8354 213 -43.7893 214 -43.7893 215 -41.2422 216 -41.2422 217 -40.0328 218 -40.0328 219 -44.0846 220 -44.0846 221 -41.5068 222 -41.5068 223 -42.8918 224 -41.0094 225 -40.9620 226 -43.4725 227 -41.4740 228 -40.9280 229 -41.0829 230 -40.0108 231 -39.8599 232 -39.8599 233 -40.1206 234 -38.1167 235 -37.5393 236 -37.1014 237 -40.5170 238 -37.9596 239 -37.0438 240 -37.0438 241 -40.6283 242 -40.6283 243 -37.6719 244 -37.6719 245 -98.6256 246 -98.2788 247 -98.1285 248 -98.1285 249 -96.0964 250 -98.1101 251 -96.4799 252 -95.4881 253 -97.4788 254 -96.2931 255 -95.5315 256 -95.5315 257 -98.1716 258 -98.1716 259 -95.9376 260 -95.9376 E-fermi : -0.6553 XC(G=0): -5.2845 alpha+bet : -4.4302 Fermi energy: -0.6553029322 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7836 2.00000 2 -33.3413 2.00000 3 -33.3411 2.00000 4 -33.2288 2.00000 5 -32.8354 2.00000 6 -32.7389 2.00000 7 -32.5974 2.00000 8 -32.5972 2.00000 9 -30.8354 2.00000 10 -30.6919 2.00000 11 -30.3982 2.00000 12 -30.3981 2.00000 13 -30.2636 2.00000 14 -29.8398 2.00000 15 -29.7789 2.00000 16 -29.7787 2.00000 17 -28.0128 2.00000 18 -28.0060 2.00000 19 -27.4672 2.00000 20 -27.4620 2.00000 21 -26.7746 2.00000 22 -26.7690 2.00000 23 -26.6337 2.00000 24 -26.6281 2.00000 25 -25.1567 2.00000 26 -25.1555 2.00000 27 -24.9281 2.00000 28 -24.9217 2.00000 29 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9.65968 17.04017 -0.002307 0.006787 -0.010565 6.10487 14.27433 8.83609 0.008394 0.003749 0.008034 6.10487 1.78127 8.83609 0.008394 -0.003749 0.008034 6.72099 2.16261 16.95113 -0.051194 0.024243 0.050717 6.72099 13.89299 16.95113 -0.051194 -0.024243 0.050717 9.35276 10.11971 9.15813 -0.003146 -0.025970 0.012521 9.35276 5.93589 9.15813 -0.003146 0.025970 0.012521 5.26029 1.61233 16.67800 0.065557 0.020643 0.001529 5.26029 14.44327 16.67800 0.065557 -0.020643 0.001529 1.21934 9.77175 8.76214 0.025058 -0.016815 0.006193 1.21934 6.28385 8.76214 0.025058 0.016815 0.006193 9.28814 2.04866 13.88172 0.000244 -0.025368 0.006502 9.28814 14.00694 13.88172 0.000244 0.025368 0.006502 7.17066 2.18049 1.68262 0.021588 0.024198 0.030623 7.17066 13.87511 1.68262 0.021588 -0.024198 0.030623 6.21002 10.04798 11.94778 -0.002604 0.002041 0.012979 6.21002 6.00762 11.94778 -0.002604 -0.002041 0.012979 0.10257 3.20063 14.86569 -0.005576 0.000765 -0.010189 0.10257 12.85497 14.86569 -0.005576 -0.000765 -0.010189 6.80410 3.72208 1.36810 0.001361 -0.030208 0.032593 6.80410 12.33352 1.36810 0.001361 0.030208 0.032593 5.98387 11.28662 11.03396 -0.010646 -0.000844 -0.015991 5.98387 4.76898 11.03396 -0.010646 0.000844 -0.015991 5.82515 0.00000 3.76747 -0.027796 0.000000 0.020297 1.23282 0.00000 11.87477 -0.005927 0.000000 0.007274 4.68611 8.02780 13.78829 -0.016065 0.000000 0.052772 4.49388 0.00000 4.61705 -0.041703 0.000000 -0.000706 2.66956 0.00000 11.10828 0.009821 0.000000 0.015280 3.32762 8.02780 14.61013 0.007233 0.000000 0.021595 7.99482 8.02780 1.62955 0.002602 0.000000 -0.014002 4.50664 8.02780 4.07319 0.005235 0.000000 -0.002462 5.57774 13.10890 4.33361 -0.006190 -0.005928 0.008387 5.57774 2.94670 4.33361 -0.006190 0.005928 0.008387 0.04343 0.00000 4.10830 0.005507 0.000000 -0.008270 7.09398 0.00000 11.86728 0.005934 0.000000 -0.011078 8.44268 8.02780 14.24098 -0.003246 0.000000 0.004220 3.41832 0.00000 14.10881 -0.014524 0.000000 0.022077 3.45793 0.00000 1.31153 0.009635 0.000000 -0.012759 2.39059 8.02780 11.70792 0.003328 0.000000 0.012446 4.43217 4.99087 14.21346 0.009076 0.002410 -0.007868 4.43217 11.06473 14.21346 0.009076 -0.002410 -0.007868 2.77336 5.07575 1.99192 0.001148 -0.006745 0.000999 2.77336 10.97985 1.99192 0.001148 0.006745 0.000999 1.63112 12.87381 12.02169 0.008820 -0.007981 0.003068 1.63112 3.18179 12.02169 0.008820 0.007981 0.003068 1.26693 8.02780 3.35895 -0.005885 0.000000 -0.007136 7.50746 8.02780 4.92878 -0.024376 0.000000 0.015727 2.76003 14.15242 3.74247 0.000249 -0.006068 -0.005019 2.76003 1.90318 3.74247 0.000249 0.006068 -0.005019 0.20777 0.00000 13.53293 0.013435 0.000000 -0.018284 6.53318 0.00000 1.88638 -0.004893 0.000000 0.005406 5.64575 8.02780 11.91917 -0.006796 0.000000 -0.006869 6.43120 0.00000 14.92986 0.005666 0.000000 -0.014009 0.47013 0.00000 0.96933 -0.017161 0.000000 0.008452 9.00187 8.02780 10.42783 -0.012557 0.000000 0.004761 1.55816 6.21884 14.09285 -0.007231 0.001485 -0.012210 1.55816 9.83676 14.09285 -0.007231 -0.001485 -0.012210 5.64621 5.88393 1.30431 0.012692 0.007898 0.015290 5.64621 10.17167 1.30431 0.012692 -0.007898 0.015290 4.41501 14.24948 11.43137 0.002938 -0.006897 0.000093 4.41501 1.80612 11.43137 0.002938 0.006897 0.000093 ----------------------------------------------------------------------------------- total drift: 0.184258 0.000000 -0.124202 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8841750445 eV energy without entropy= -1366.8487377193 energy(sigma->0) = -1366.86645638 d Force = 0.5876068E-03[ 0.100E-03, 0.108E-02] d Energy = 0.5967227E-03-0.912E-05 d Force = 0.5275742E+02[ 0.528E+02, 0.528E+02] d Ewald = 0.5275743E+02-0.218E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5352862E-02 (-0.2088553E+00) number of electron 1119.9999960 magnetization augmentation part 69.9415870 magnetization free energy = -0.134505037639E+04 energy without entropy= -0.134501552996E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4578601E-02 (-0.5130921E-02) number of electron 1119.9999960 magnetization augmentation part 69.9381801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9337 0.9337 free energy = -0.134505495499E+04 energy without entropy= -0.134501916094E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4466625E-04 (-0.2642784E-03) number of electron 1119.9999960 magnetization augmentation part 69.9533029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8395 0.8871 0.7920 free energy = -0.134505491032E+04 energy without entropy= -0.134502240152E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1762736E-02 (-0.2551147E-03) number of electron 1119.9999960 magnetization augmentation part 69.8821498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 1.6132 0.9943 0.1382 free energy = -0.134505667306E+04 energy without entropy= -0.134501229926E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1694977E-02 (-0.1602751E-03) number of electron 1119.9999960 magnetization augmentation part 69.9513492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8884 2.0429 0.9893 0.3925 0.1290 free energy = -0.134505497808E+04 energy without entropy= -0.134502221285E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2570469E-03 (-0.3091731E-03) number of electron 1119.9999960 magnetization augmentation part 69.9403489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9497 2.3790 0.9510 0.9510 0.3386 0.1291 free energy = -0.134505472104E+04 energy without entropy= -0.134501972358E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1403969E-05 (-0.2270362E-04) number of electron 1119.9999960 magnetization augmentation part 69.9403489 magnetization free energy = -0.134505471963E+04 energy without entropy= -0.134501953627E+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 -40.1808 2 -40.0525 3 -39.8695 4 -39.8695 5 -44.3290 6 -44.3290 7 -42.9614 8 -42.9614 9 -42.9013 10 -42.9460 11 -41.4775 12 -41.4775 13 -39.9375 14 -39.9375 15 -42.8419 16 -42.8419 17 -94.9027 18 -94.9027 19 -94.8957 20 -94.8957 21 -99.5789 22 -99.5789 23 -99.1120 24 -99.1120 25 -96.5408 26 -96.5408 27 -98.3898 28 -98.3898 29 -96.2197 30 -96.2197 31 -98.2169 32 -98.2169 33 -74.7405 34 -74.7405 35 -74.7233 36 -74.7233 37 -74.6446 38 -74.6446 39 -74.7843 40 -74.7843 41 -74.8072 42 -74.8072 43 -74.6156 44 -74.6156 45 -74.0713 46 -74.0713 47 -74.0698 48 -74.0698 49 -76.2743 50 -75.9266 51 -75.9266 52 -76.0543 53 -76.0543 54 -78.6838 55 -78.6838 56 -79.0612 57 -79.0612 58 -78.9886 59 -78.9886 60 -79.2055 61 -79.2055 62 -78.7164 63 -78.7164 64 -78.7480 65 -78.7480 66 -79.4087 67 -79.4087 68 -78.5786 69 -78.5786 70 -79.3750 71 -80.3151 72 -80.3151 73 -79.3221 74 -79.3221 75 -79.4437 76 -79.4437 77 -80.0489 78 -80.0489 79 -79.3045 80 -75.7231 81 -75.7231 82 -77.8444 83 -77.8444 84 -75.9979 85 -75.9979 86 -77.9584 87 -77.9584 88 -75.9840 89 -75.9840 90 -77.9685 91 -77.9685 92 -76.1824 93 -76.1824 94 -78.1268 95 -78.1268 96 -75.8270 97 -75.8270 98 -78.0408 99 -78.0408 100 -75.8849 101 -75.8849 102 -77.9236 103 -77.9236 104 -76.3284 105 -76.3284 106 -77.7465 107 -77.7465 108 -75.7120 109 -75.7120 110 -77.4251 111 -77.4251 112 -76.6164 113 -78.5302 114 -79.0136 115 -78.2190 116 -76.2481 117 -76.5080 118 -77.5095 119 -77.5095 120 -80.1990 121 -80.1990 122 -77.6767 123 -77.6767 124 -76.2938 125 -76.2938 126 -78.1984 127 -78.1984 128 -76.7419 129 -76.7419 130 -78.9061 131 -78.9061 132 -77.2029 133 -77.2029 134 -80.6043 135 -80.6043 136 -77.8156 137 -77.8156 138 -79.6234 139 -77.8314 140 -77.2230 141 -40.1025 142 -40.2642 143 -39.4270 144 -39.4270 145 -39.3406 146 -39.3406 147 -39.5888 148 -39.5888 149 -39.2671 150 -39.2671 151 -43.3184 152 -43.1413 153 -43.2711 154 -43.2711 155 -43.5399 156 -43.5399 157 -43.1011 158 -43.1011 159 -42.9187 160 -42.9187 161 -43.0952 162 -43.0952 163 -43.2199 164 -43.2199 165 -43.6152 166 -43.6152 167 -42.8559 168 -42.8559 169 -43.1226 170 -43.1855 171 -40.4867 172 -41.6047 173 -40.4701 174 -42.5657 175 -42.5905 176 -40.7590 177 -39.8533 178 -40.2996 179 -42.9148 180 -42.5615 181 -40.1940 182 -40.4026 183 -40.8915 184 -40.8915 185 -43.1845 186 -43.1845 187 -40.5961 188 -40.5961 189 -40.8089 190 -40.8089 191 -43.2966 192 -43.2966 193 -41.3860 194 -41.3860 195 -39.9795 196 -39.9795 197 -41.1734 198 -41.1734 199 -39.8897 200 -39.8897 201 -41.8409 202 -41.8409 203 -40.4766 204 -40.4766 205 -42.4655 206 -42.4655 207 -40.4774 208 -40.4774 209 -42.1683 210 -42.1683 211 -40.8215 212 -40.8215 213 -43.8058 214 -43.8058 215 -41.2351 216 -41.2351 217 -40.0250 218 -40.0250 219 -44.0912 220 -44.0912 221 -41.4983 222 -41.4983 223 -42.9218 224 -41.0110 225 -40.9764 226 -43.4710 227 -41.4742 228 -40.9349 229 -41.0836 230 -40.0105 231 -39.8605 232 -39.8605 233 -40.1233 234 -38.1130 235 -37.5366 236 -37.0995 237 -40.5203 238 -37.9561 239 -37.0395 240 -37.0395 241 -40.6321 242 -40.6321 243 -37.6662 244 -37.6662 245 -98.6269 246 -98.2842 247 -98.1321 248 -98.1321 249 -96.0935 250 -98.1045 251 -96.4717 252 -95.4858 253 -97.4791 254 -96.2940 255 -95.5282 256 -95.5282 257 -98.1748 258 -98.1748 259 -95.9354 260 -95.9354 E-fermi : -0.6568 XC(G=0): -5.2842 alpha+bet : -4.4302 Fermi energy: -0.6568169692 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7844 2.00000 2 -33.3450 2.00000 3 -33.3449 2.00000 4 -33.2320 2.00000 5 -32.8381 2.00000 6 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-0.011220 -0.022957 0.002125 8.94476 9.93054 11.60160 -0.018128 0.013777 -0.002157 8.94476 6.12506 11.60160 -0.018128 -0.013777 -0.002157 1.24946 5.94038 16.31160 0.005777 0.002355 0.012118 1.24946 10.11522 16.31160 0.005777 -0.002355 0.012118 4.75173 13.87909 9.47971 -0.013322 -0.006886 -0.010062 4.75173 2.17651 9.47971 -0.013322 0.006886 -0.010062 9.54798 6.39650 17.04123 -0.003160 -0.009370 -0.004684 9.54798 9.65910 17.04123 -0.003160 0.009370 -0.004684 6.10446 14.27382 8.83522 -0.008903 -0.006558 0.005652 6.10446 1.78178 8.83522 -0.008903 0.006558 0.005652 6.72527 2.16636 16.95819 -0.006264 0.026727 0.034786 6.72527 13.88924 16.95819 -0.006264 -0.026727 0.034786 9.35608 10.11449 9.15975 0.010352 -0.023603 0.000557 9.35608 5.94111 9.15975 0.010352 0.023603 0.000557 5.26974 1.61116 16.67344 0.069606 0.027470 0.009452 5.26974 14.44444 16.67344 0.069606 -0.027470 0.009452 1.22309 9.77144 8.75945 0.011903 -0.008414 0.002645 1.22309 6.28416 8.75945 0.011903 0.008414 0.002645 9.28770 2.04765 13.88209 0.002310 0.002614 0.011184 9.28770 14.00795 13.88209 0.002310 -0.002614 0.011184 7.16737 2.18307 1.68153 0.023742 -0.018473 0.027975 7.16737 13.87253 1.68153 0.023742 0.018473 0.027975 6.20998 10.04800 11.94907 -0.002161 0.008714 0.011247 6.20998 6.00760 11.94907 -0.002161 -0.008714 0.011247 0.10330 3.20038 14.86618 -0.004465 -0.002522 -0.007929 0.10330 12.85522 14.86618 -0.004465 0.002522 -0.007929 6.80052 3.72273 1.37020 -0.000864 -0.012731 0.028194 6.80052 12.33287 1.37020 -0.000864 0.012731 0.028194 5.98408 11.28679 11.03453 -0.003747 -0.006318 0.000082 5.98408 4.76881 11.03453 -0.003747 0.006318 0.000082 5.82116 0.00000 3.76787 0.004603 0.000000 -0.060312 1.23217 0.00000 11.87409 -0.014007 0.000000 0.029872 4.68529 8.02780 13.79073 -0.000892 0.000000 0.000182 4.49023 0.00000 4.61559 -0.014510 0.000000 0.002059 2.66834 0.00000 11.10783 0.023582 0.000000 0.020368 3.32709 8.02780 14.61238 -0.017419 0.000000 0.012744 7.99390 8.02780 1.62746 0.003801 0.000000 -0.012325 4.50468 8.02780 4.07213 0.006163 0.000000 -0.002389 5.57671 13.11086 4.33508 -0.006679 -0.007751 0.005586 5.57671 2.94474 4.33508 -0.006679 0.007751 0.005586 0.04239 0.00000 4.10625 0.003424 0.000000 -0.008670 7.09352 0.00000 11.86664 0.006356 0.000000 -0.008601 8.44252 8.02780 14.24321 -0.002567 0.000000 0.004469 3.41805 0.00000 14.10978 -0.016579 0.000000 0.019395 3.45587 0.00000 1.30910 0.005436 0.000000 -0.012638 2.38975 8.02780 11.70814 0.005679 0.000000 0.012827 4.43225 4.99125 14.21368 0.008551 0.002394 -0.006423 4.43225 11.06435 14.21368 0.008551 -0.002394 -0.006423 2.77350 5.07403 1.99138 0.000557 -0.006467 0.000458 2.77350 10.98157 1.99138 0.000557 0.006467 0.000458 1.63146 12.87363 12.02173 0.006497 -0.009896 0.002144 1.63146 3.18197 12.02173 0.006497 0.009896 0.002144 1.26547 8.02780 3.35773 -0.003024 0.000000 -0.010405 7.50421 8.02780 4.92863 -0.023219 0.000000 0.016055 2.75815 14.15203 3.74070 -0.000363 -0.006177 -0.006701 2.75815 1.90357 3.74070 -0.000363 0.006177 -0.006701 0.20762 0.00000 13.53149 0.009496 0.000000 -0.008140 6.53127 0.00000 1.88655 -0.006552 0.000000 0.000734 5.64519 8.02780 11.92012 -0.006828 0.000000 -0.004902 6.43091 0.00000 14.92979 0.004877 0.000000 -0.012702 0.46687 0.00000 0.96772 -0.013563 0.000000 0.008106 9.00003 8.02780 10.42803 -0.010840 0.000000 0.002410 1.55750 6.21865 14.09310 -0.005846 0.002488 -0.010464 1.55750 9.83695 14.09310 -0.005846 -0.002488 -0.010464 5.64659 5.88504 1.30304 0.006683 0.006058 0.012658 5.64659 10.17056 1.30304 0.006683 -0.006058 0.012658 4.41522 14.24865 11.43195 0.001910 -0.004364 -0.004558 4.41522 1.80695 11.43195 0.001910 0.004364 -0.004558 ----------------------------------------------------------------------------------- total drift: 0.180054 0.000000 -0.149093 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8890895940 eV energy without entropy= -1366.8539062344 energy(sigma->0) = -1366.87149791 d Force = 0.4891523E-02[ 0.234E-02, 0.745E-02] d Energy = 0.4914549E-02-0.230E-04 d Force = 0.1138902E+03[ 0.114E+03, 0.114E+03] d Ewald = 0.1138901E+03 0.157E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004915 1 .order -0.004892 -0.007447 -0.002336 (g-gl).g = 0.168E-01 g.g = 0.167E-01 gl.gl = 0.175E-01 g(Force) = 0.167E-01 g(Stress)= 0.000E+00 ortho = 0.534E-03 gamma = 0.95934 trial = 0.43147 opt step = 0.62873 (harmonic = 0.62873) maximal distance =0.01789128 next E = -1366.889601 (d E = -0.00543) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1793794E-02 (-0.4375870E-01) number of electron 1119.9999958 magnetization augmentation part 69.9392437 magnetization free energy = -0.134505651483E+04 energy without entropy= -0.134502145387E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.9818287E-03 (-0.1091173E-02) number of electron 1119.9999958 magnetization augmentation part 69.9381064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9382 0.9382 free energy = -0.134505749666E+04 energy without entropy= -0.134502208924E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.2084258E-04 (-0.6020226E-04) number of electron 1119.9999958 magnetization augmentation part 69.9381064 magnetization free energy = -0.134505747582E+04 energy without entropy= -0.134502308470E+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 -40.1809 2 -40.0521 3 -39.8670 4 -39.8670 5 -44.3290 6 -44.3290 7 -42.9613 8 -42.9613 9 -42.9021 10 -42.9447 11 -41.4758 12 -41.4758 13 -39.9370 14 -39.9370 15 -42.8410 16 -42.8410 17 -94.9033 18 -94.9033 19 -94.8958 20 -94.8958 21 -99.5797 22 -99.5797 23 -99.1112 24 -99.1112 25 -96.5399 26 -96.5399 27 -98.3883 28 -98.3883 29 -96.2172 30 -96.2172 31 -98.2152 32 -98.2152 33 -74.7407 34 -74.7407 35 -74.7182 36 -74.7182 37 -74.6479 38 -74.6479 39 -74.7831 40 -74.7831 41 -74.8081 42 -74.8081 43 -74.6131 44 -74.6131 45 -74.0814 46 -74.0814 47 -74.0699 48 -74.0699 49 -76.2730 50 -75.9250 51 -75.9250 52 -76.0562 53 -76.0562 54 -78.6792 55 -78.6792 56 -79.0644 57 -79.0644 58 -78.9872 59 -78.9872 60 -79.2087 61 -79.2087 62 -78.7143 63 -78.7143 64 -78.7506 65 -78.7506 66 -79.4091 67 -79.4091 68 -78.5797 69 -78.5797 70 -79.3751 71 -80.3142 72 -80.3142 73 -79.3223 74 -79.3223 75 -79.4418 76 -79.4418 77 -80.0493 78 -80.0493 79 -79.3034 80 -75.7177 81 -75.7177 82 -77.8437 83 -77.8437 84 -75.9938 85 -75.9938 86 -77.9586 87 -77.9586 88 -75.9840 89 -75.9840 90 -77.9660 91 -77.9660 92 -76.1823 93 -76.1823 94 -78.1270 95 -78.1270 96 -75.8252 97 -75.8252 98 -78.0416 99 -78.0416 100 -75.8815 101 -75.8815 102 -77.9231 103 -77.9231 104 -76.3263 105 -76.3263 106 -77.7414 107 -77.7414 108 -75.7137 109 -75.7137 110 -77.4196 111 -77.4196 112 -76.6176 113 -78.5280 114 -79.0135 115 -78.2203 116 -76.2468 117 -76.5092 118 -77.5077 119 -77.5077 120 -80.1999 121 -80.1999 122 -77.6739 123 -77.6739 124 -76.2944 125 -76.2944 126 -78.1958 127 -78.1958 128 -76.7405 129 -76.7405 130 -78.9040 131 -78.9040 132 -77.1992 133 -77.1992 134 -80.6066 135 -80.6066 136 -77.8139 137 -77.8139 138 -79.6264 139 -77.8287 140 -77.2235 141 -40.1017 142 -40.2638 143 -39.4239 144 -39.4239 145 -39.3377 146 -39.3377 147 -39.5859 148 -39.5859 149 -39.2737 150 -39.2737 151 -43.3267 152 -43.1394 153 -43.2705 154 -43.2705 155 -43.5398 156 -43.5398 157 -43.0982 158 -43.0982 159 -42.9158 160 -42.9158 161 -43.0932 162 -43.0932 163 -43.2178 164 -43.2178 165 -43.6199 166 -43.6199 167 -42.8568 168 -42.8568 169 -43.1134 170 -43.2016 171 -40.4782 172 -41.6067 173 -40.4730 174 -42.5657 175 -42.5928 176 -40.7689 177 -39.8529 178 -40.2916 179 -42.9205 180 -42.5628 181 -40.1900 182 -40.4089 183 -40.8893 184 -40.8893 185 -43.1819 186 -43.1819 187 -40.5918 188 -40.5918 189 -40.8130 190 -40.8130 191 -43.3001 192 -43.3001 193 -41.3833 194 -41.3833 195 -39.9840 196 -39.9840 197 -41.1665 198 -41.1665 199 -39.8896 200 -39.8896 201 -41.8364 202 -41.8364 203 -40.4820 204 -40.4820 205 -42.4596 206 -42.4596 207 -40.4739 208 -40.4739 209 -42.1656 210 -42.1656 211 -40.8156 212 -40.8156 213 -43.8125 214 -43.8125 215 -41.2319 216 -41.2319 217 -40.0228 218 -40.0228 219 -44.0945 220 -44.0945 221 -41.4934 222 -41.4934 223 -42.9363 224 -41.0136 225 -40.9827 226 -43.4717 227 -41.4738 228 -40.9391 229 -41.0835 230 -40.0099 231 -39.8603 232 -39.8603 233 -40.1237 234 -38.1117 235 -37.5354 236 -37.0986 237 -40.5209 238 -37.9546 239 -37.0380 240 -37.0380 241 -40.6328 242 -40.6328 243 -37.6642 244 -37.6642 245 -98.6268 246 -98.2861 247 -98.1323 248 -98.1323 249 -96.0926 250 -98.1017 251 -96.4683 252 -95.4852 253 -97.4795 254 -96.2941 255 -95.5270 256 -95.5270 257 -98.1762 258 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2.55648 -0.010171 -0.022650 0.003969 0.27907 10.39229 12.80744 -0.006780 0.004616 -0.014892 0.27907 5.66331 12.80744 -0.006780 -0.004616 -0.014892 6.43938 1.95261 14.17125 -0.004272 -0.025965 0.016649 6.43938 14.10299 14.17125 -0.004272 0.025965 0.016649 0.39469 2.10515 1.44331 -0.013417 0.020749 0.000620 0.39469 13.95045 1.44331 -0.013417 -0.020749 0.000620 8.94448 9.93044 11.60212 -0.018088 0.015878 -0.001929 8.94448 6.12516 11.60212 -0.018088 -0.015878 -0.001929 1.24865 5.94007 16.31233 0.017120 0.001624 -0.004778 1.24865 10.11553 16.31233 0.017120 -0.001624 -0.004778 4.75131 13.87873 9.47984 -0.005181 -0.008111 -0.022013 4.75131 2.17687 9.47984 -0.005181 0.008111 -0.022013 9.54798 6.39677 17.04172 -0.003036 -0.011184 -0.002018 9.54798 9.65883 17.04172 -0.003036 0.011184 -0.002018 6.10427 14.27359 8.83483 -0.016578 -0.010792 0.004513 6.10427 1.78201 8.83483 -0.016578 0.010792 0.004513 6.72723 2.16807 16.96142 0.011347 0.027336 0.027482 6.72723 13.88753 16.96142 0.011347 -0.027336 0.027482 9.35760 10.11211 9.16049 0.015283 -0.021977 -0.004510 9.35760 5.94349 9.16049 0.015283 0.021977 -0.004510 5.27406 1.61063 16.67136 0.070336 0.030732 0.013597 5.27406 14.44497 16.67136 0.070336 -0.030732 0.013597 1.22481 9.77130 8.75822 0.005144 -0.004514 0.001491 1.22481 6.28430 8.75822 0.005144 0.004514 0.001491 9.28750 2.04720 13.88226 0.002927 0.014458 0.013423 9.28750 14.00840 13.88226 0.002927 -0.014458 0.013423 7.16586 2.18424 1.68103 0.025235 -0.036947 0.027234 7.16586 13.87136 1.68103 0.025235 0.036947 0.027234 6.20996 10.04801 11.94966 -0.002151 0.011879 0.010439 6.20996 6.00759 11.94966 -0.002151 -0.011879 0.010439 0.10363 3.20027 14.86640 -0.003965 -0.003949 -0.006359 0.10363 12.85533 14.86640 -0.003965 0.003949 -0.006359 6.79888 3.72302 1.37116 -0.000851 -0.005784 0.027432 6.79888 12.33258 1.37116 -0.000851 0.005784 0.027432 5.98417 11.28687 11.03479 -0.001085 -0.008649 0.007209 5.98417 4.76873 11.03479 -0.001085 0.008649 0.007209 5.81933 0.00000 3.76806 0.019146 0.000000 -0.096607 1.23187 0.00000 11.87378 -0.017479 0.000000 0.039979 4.68492 8.02780 13.79185 0.005500 0.000000 -0.023236 4.48856 0.00000 4.61492 -0.001593 0.000000 0.003084 2.66779 0.00000 11.10763 0.029456 0.000000 0.022662 3.32685 8.02780 14.61341 -0.028105 0.000000 0.008363 7.99348 8.02780 1.62651 0.004912 0.000000 -0.012597 4.50378 8.02780 4.07165 0.005574 0.000000 -0.002040 5.57624 13.11176 4.33575 -0.005934 -0.008880 0.004881 5.57624 2.94384 4.33575 -0.005934 0.008880 0.004881 0.04192 0.00000 4.10531 0.000435 0.000000 -0.008193 7.09331 0.00000 11.86635 0.006271 0.000000 -0.008887 8.44244 8.02780 14.24422 -0.004798 0.000000 0.004882 3.41792 0.00000 14.11023 -0.016967 0.000000 0.017628 3.45494 0.00000 1.30799 0.006261 0.000000 -0.011537 2.38937 8.02780 11.70825 0.005644 0.000000 0.012601 4.43228 4.99142 14.21377 0.008016 0.001224 -0.005724 4.43228 11.06418 14.21377 0.008016 -0.001224 -0.005724 2.77356 5.07324 1.99113 -0.000020 -0.006725 0.000306 2.77356 10.98236 1.99113 -0.000020 0.006725 0.000306 1.63162 12.87355 12.02175 0.005728 -0.010518 0.001674 1.63162 3.18205 12.02175 0.005728 0.010518 0.001674 1.26480 8.02780 3.35718 -0.002005 0.000000 -0.012096 7.50273 8.02780 4.92856 -0.022360 0.000000 0.016216 2.75728 14.15185 3.73989 -0.000353 -0.006409 -0.007296 2.75728 1.90375 3.73989 -0.000353 0.006409 -0.007296 0.20756 0.00000 13.53083 0.007588 0.000000 -0.004360 6.53040 0.00000 1.88662 -0.007290 0.000000 -0.001065 5.64493 8.02780 11.92055 -0.006686 0.000000 -0.004702 6.43077 0.00000 14.92976 0.004321 0.000000 -0.012060 0.46538 0.00000 0.96698 -0.012037 0.000000 0.008476 8.99919 8.02780 10.42812 -0.010318 0.000000 0.001135 1.55720 6.21856 14.09322 -0.005634 0.002842 -0.009579 1.55720 9.83704 14.09322 -0.005634 -0.002842 -0.009579 5.64677 5.88555 1.30245 0.004267 0.005139 0.012028 5.64677 10.17005 1.30245 0.004267 -0.005139 0.012028 4.41532 14.24827 11.43221 0.001295 -0.003280 -0.006409 4.41532 1.80733 11.43221 0.001295 0.003280 -0.006409 ----------------------------------------------------------------------------------- total drift: 0.254127 0.000000 -0.169727 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8896342520 eV energy without entropy= -1366.8552431349 energy(sigma->0) = -1366.87243869 d Force = 0.5338889E-03[-0.297E-06, 0.107E-02] d Energy = 0.5446580E-03-0.108E-04 d Force = 0.5207453E+02[ 0.521E+02, 0.521E+02] d Ewald = 0.5207453E+02 0.184E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5327671E-02 (-0.2060388E+00) number of electron 1119.9999955 magnetization augmentation part 69.9145123 magnetization free energy = -0.134506282433E+04 energy without entropy= -0.134502286623E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1908482E-01 (-0.5381675E-02) number of electron 1119.9999956 magnetization augmentation part 70.0492497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2748 0.2748 free energy = -0.134508190915E+04 energy without entropy= -0.134507491781E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1515001E-01 (-0.7198795E-03) number of electron 1119.9999955 magnetization augmentation part 69.9195824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6084 0.9979 0.2189 free energy = -0.134506675914E+04 energy without entropy= -0.134502756789E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.1149664E-04 (-0.2636853E-03) number of electron 1119.9999955 magnetization augmentation part 69.9579676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8319 0.2093 0.8817 1.4046 free energy = -0.134506674765E+04 energy without entropy= -0.134503526047E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.7962092E-04 (-0.3732571E-03) number of electron 1119.9999955 magnetization augmentation part 69.9247801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9014 2.0282 0.9728 0.2055 0.3990 free energy = -0.134506682727E+04 energy without entropy= -0.134502867065E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1903771E-03 (-0.4055096E-03) number of electron 1119.9999955 magnetization augmentation part 69.9289569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9142 2.2834 0.8855 0.8855 0.2062 0.3101 free energy = -0.134506663689E+04 energy without entropy= -0.134502909437E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7821615E-04 (-0.5161685E-04) number of electron 1119.9999955 magnetization augmentation part 69.9289569 magnetization free energy = -0.134506655867E+04 energy without entropy= -0.134503313949E+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 -40.1795 2 -40.0546 3 -39.8673 4 -39.8673 5 -44.3303 6 -44.3303 7 -42.9583 8 -42.9583 9 -42.9020 10 -42.9390 11 -41.4759 12 -41.4759 13 -39.9410 14 -39.9410 15 -42.8400 16 -42.8400 17 -94.8999 18 -94.8999 19 -94.9016 20 -94.9016 21 -99.5796 22 -99.5796 23 -99.1106 24 -99.1106 25 -96.5377 26 -96.5377 27 -98.3861 28 -98.3861 29 -96.2145 30 -96.2145 31 -98.2124 32 -98.2124 33 -74.7469 34 -74.7469 35 -74.7106 36 -74.7106 37 -74.6479 38 -74.6479 39 -74.7751 40 -74.7751 41 -74.8183 42 -74.8183 43 -74.6205 44 -74.6205 45 -74.0826 46 -74.0826 47 -74.0724 48 -74.0724 49 -76.2711 50 -75.9224 51 -75.9224 52 -76.0647 53 -76.0647 54 -78.6817 55 -78.6817 56 -79.0667 57 -79.0667 58 -78.9910 59 -78.9910 60 -79.2013 61 -79.2013 62 -78.7126 63 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143 -39.4317 144 -39.4317 145 -39.3343 146 -39.3343 147 -39.5925 148 -39.5925 149 -39.2751 150 -39.2751 151 -43.3137 152 -43.1368 153 -43.2898 154 -43.2898 155 -43.5480 156 -43.5480 157 -43.1002 158 -43.1002 159 -42.9177 160 -42.9177 161 -43.1011 162 -43.1011 163 -43.2177 164 -43.2177 165 -43.6054 166 -43.6054 167 -42.8443 168 -42.8443 169 -43.1285 170 -43.1870 171 -40.4947 172 -41.6047 173 -40.4776 174 -42.5591 175 -42.5949 176 -40.7655 177 -39.8528 178 -40.3095 179 -42.9173 180 -42.5632 181 -40.1841 182 -40.4140 183 -40.8779 184 -40.8779 185 -43.1859 186 -43.1859 187 -40.5913 188 -40.5913 189 -40.8070 190 -40.8070 191 -43.3066 192 -43.3066 193 -41.3808 194 -41.3808 195 -39.9922 196 -39.9922 197 -41.1630 198 -41.1630 199 -39.8915 200 -39.8915 201 -41.8402 202 -41.8402 203 -40.4822 204 -40.4822 205 -42.4511 206 -42.4511 207 -40.5000 208 -40.5000 209 -42.1529 210 -42.1529 211 -40.8112 212 -40.8112 213 -43.8192 214 -43.8192 215 -41.2266 216 -41.2266 217 -40.0225 218 -40.0225 219 -44.1144 220 -44.1144 221 -41.4914 222 -41.4914 223 -42.9151 224 -41.0024 225 -40.9904 226 -43.4614 227 -41.4664 228 -40.9392 229 -41.0820 230 -40.0081 231 -39.8610 232 -39.8610 233 -40.1214 234 -38.1125 235 -37.5333 236 -37.0953 237 -40.5230 238 -37.9538 239 -37.0368 240 -37.0368 241 -40.6346 242 -40.6346 243 -37.6607 244 -37.6607 245 -98.6275 246 -98.2888 247 -98.1320 248 -98.1320 249 -96.0926 250 -98.1034 251 -96.4638 252 -95.4881 253 -97.4762 254 -96.2938 255 -95.5260 256 -95.5260 257 -98.1737 258 -98.1737 259 -95.9331 260 -95.9331 E-fermi : -0.6586 XC(G=0): -5.2867 alpha+bet : -4.4302 Fermi energy: -0.6586326414 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7829 2.00000 2 -33.3473 2.00000 3 -33.3472 2.00000 4 -33.2345 2.00000 5 -32.8362 2.00000 6 -32.7362 2.00000 7 -32.5987 2.00000 8 -32.5984 2.00000 9 -30.8312 2.00000 10 -30.6859 2.00000 11 -30.3869 2.00000 12 -30.3869 2.00000 13 -30.2578 2.00000 14 -29.8337 2.00000 15 -29.7718 2.00000 16 -29.7717 2.00000 17 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1.24731 5.93947 16.31375 0.030984 0.003692 -0.022419 1.24731 10.11613 16.31375 0.030984 -0.003692 -0.022419 4.75037 13.87786 9.47970 0.002755 -0.009010 -0.025799 4.75037 2.17774 9.47970 0.002755 0.009010 -0.025799 9.54792 6.39711 17.04267 -0.013904 -0.007319 0.000566 9.54792 9.65849 17.04267 -0.013904 0.007319 0.000566 6.10359 14.27292 8.83410 -0.014529 -0.010104 0.009752 6.10359 1.78268 8.83410 -0.014529 0.010104 0.009752 6.73139 2.17203 16.96846 0.029402 0.027577 0.021871 6.73139 13.88357 16.96846 0.029402 -0.027577 0.021871 9.36096 10.10688 9.16191 0.019222 -0.020345 -0.008281 9.36096 5.94872 9.16191 0.019222 0.020345 -0.008281 5.28407 1.61009 16.66737 0.024952 -0.013210 -0.038717 5.28407 14.44551 16.66737 0.024952 0.013210 -0.038717 1.22839 9.77093 8.75576 -0.006756 0.005039 -0.003116 1.22839 6.28467 8.75576 -0.006756 -0.005039 -0.003116 9.28714 2.04652 13.88284 0.005913 0.023856 0.014829 9.28714 14.00908 13.88284 0.005913 -0.023856 0.014829 7.16325 2.18598 1.68049 0.027918 -0.040617 0.028884 7.16325 13.86962 1.68049 0.027918 0.040617 0.028884 6.20988 10.04824 11.95104 -0.000251 0.022075 0.007890 6.20988 6.00736 11.95104 -0.000251 -0.022075 0.007890 0.10423 3.19997 14.86674 -0.000809 -0.005776 -0.005715 0.10423 12.85563 14.86674 -0.000809 0.005776 -0.005715 6.79555 3.72352 1.37360 -0.035028 0.040493 -0.014061 6.79555 12.33208 1.37360 -0.035028 -0.040493 -0.014061 5.98434 11.28688 11.03544 0.000718 -0.007808 0.003470 5.98434 4.76872 11.03544 0.000718 0.007808 0.003470 5.81596 0.00000 3.76672 0.008008 0.000000 -0.040297 1.23096 0.00000 11.87386 -0.012353 0.000000 0.028256 4.68426 8.02780 13.79371 0.009502 0.000000 -0.047689 4.48515 0.00000 4.61362 0.014237 0.000000 0.013276 2.66718 0.00000 11.10761 0.011828 0.000000 0.018686 3.32587 8.02780 14.61565 -0.028822 0.000000 0.001307 7.99271 8.02780 1.62435 0.006648 0.000000 -0.011897 4.50205 8.02780 4.07063 0.007687 0.000000 -0.001945 5.57518 13.11342 4.33720 -0.005622 -0.007878 0.004284 5.57518 2.94218 4.33720 -0.005622 0.007878 0.004284 0.04097 0.00000 4.10326 -0.000483 0.000000 -0.003976 7.09300 0.00000 11.86560 0.004964 0.000000 -0.010129 8.44220 8.02780 14.24637 -0.004209 0.000000 0.005124 3.41737 0.00000 14.11144 -0.017728 0.000000 0.015804 3.45314 0.00000 1.30553 0.003742 0.000000 -0.012511 2.38869 8.02780 11.70868 0.004994 0.000000 0.008479 4.43250 4.99179 14.21387 0.007342 0.000746 -0.006744 4.43250 11.06381 14.21387 0.007342 -0.000746 -0.006744 2.77368 5.07152 1.99064 -0.001126 -0.003790 0.003184 2.77368 10.98408 1.99064 -0.001126 0.003790 0.003184 1.63204 12.87320 12.02182 0.005477 -0.009144 0.001265 1.63204 3.18240 12.02182 0.005477 0.009144 0.001265 1.26341 8.02780 3.35583 -0.003332 0.000000 -0.010180 7.49932 8.02780 4.92871 -0.019416 0.000000 0.015595 2.75552 14.15137 3.73812 0.001068 -0.006814 -0.010262 2.75552 1.90423 3.73812 0.001068 0.006814 -0.010262 0.20755 0.00000 13.52942 0.004335 0.000000 0.000089 6.52851 0.00000 1.88675 -0.009333 0.000000 0.002207 5.64429 8.02780 11.92134 -0.006749 0.000000 -0.002821 6.43058 0.00000 14.92948 0.004561 0.000000 -0.013161 0.46214 0.00000 0.96564 -0.009732 0.000000 0.007707 8.99731 8.02780 10.42832 -0.008823 0.000000 -0.000942 1.55649 6.21844 14.09328 -0.001558 0.003753 -0.005912 1.55649 9.83716 14.09328 -0.001558 -0.003753 -0.005912 5.64721 5.88667 1.30148 -0.006649 0.004661 0.004938 5.64721 10.16893 1.30148 -0.006649 -0.004661 0.004938 4.41555 14.24744 11.43263 0.000915 -0.000427 -0.008462 4.41555 1.80816 11.43263 0.000915 0.000427 -0.008462 ----------------------------------------------------------------------------------- total drift: 0.153356 0.000000 -0.202898 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8943602481 eV energy without entropy= -1366.8609410662 energy(sigma->0) = -1366.87765066 d Force = 0.4552722E-02[ 0.239E-02, 0.671E-02] d Energy = 0.4725996E-02-0.173E-03 d Force = 0.1017084E+03[ 0.102E+03, 0.102E+03] d Ewald = 0.1017084E+03 0.509E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004726 1 .order -0.004553 -0.006714 -0.002392 (g-gl).g = 0.183E-01 g.g = 0.183E-01 gl.gl = 0.167E-01 g(Force) = 0.183E-01 g(Stress)= 0.000E+00 ortho =-0.151E-05 gamma = 1.09345 trial = 0.36614 opt step = 0.56872 (harmonic = 0.56872) maximal distance =0.01830843 next E = -1366.894849 (d E = -0.00521) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1760521E-02 (-0.6331105E-01) number of electron 1119.9999954 magnetization augmentation part 69.9364546 magnetization free energy = -0.134506839741E+04 energy without entropy= -0.134503205575E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2590223E-02 (-0.1724537E-02) number of electron 1119.9999954 magnetization augmentation part 69.9822133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3349 0.3349 free energy = -0.134507098763E+04 energy without entropy= -0.134504434244E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1286385E-03 (-0.1504879E-03) number of electron 1119.9999954 magnetization augmentation part 69.8987076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5215 0.9003 0.1427 free energy = -0.134507085899E+04 energy without entropy= -0.134502825757E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.1105265E-02 (-0.2081742E-03) number of electron 1119.9999954 magnetization augmentation part 69.9491158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5907 1.0859 0.5491 0.1370 free energy = -0.134506975373E+04 energy without entropy= -0.134503598259E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.4599166E-04 (-0.2078507E-03) number of electron 1119.9999954 magnetization augmentation part 69.9452925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8786 2.0568 0.9663 0.1374 0.3539 free energy = -0.134506970774E+04 energy without entropy= -0.134503521181E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2609045E-04 (-0.6188684E-04) number of electron 1119.9999954 magnetization augmentation part 69.9452925 magnetization free energy = -0.134506968165E+04 energy without entropy= -0.134503391788E+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 -40.1764 2 -40.0532 3 -39.8662 4 -39.8662 5 -44.3331 6 -44.3331 7 -42.9569 8 -42.9569 9 -42.9016 10 -42.9366 11 -41.4756 12 -41.4756 13 -39.9415 14 -39.9415 15 -42.8403 16 -42.8403 17 -94.8964 18 -94.8964 19 -94.9004 20 -94.9004 21 -99.5798 22 -99.5798 23 -99.1112 24 -99.1112 25 -96.5361 26 -96.5361 27 -98.3852 28 -98.3852 29 -96.2117 30 -96.2117 31 -98.2111 32 -98.2111 33 -74.7448 34 -74.7448 35 -74.7051 36 -74.7051 37 -74.6458 38 -74.6458 39 -74.7690 40 -74.7690 41 -74.8197 42 -74.8197 43 -74.6182 44 -74.6182 45 -74.0803 46 -74.0803 47 -74.0622 48 -74.0622 49 -76.2680 50 -75.9198 51 -75.9198 52 -76.0684 53 -76.0684 54 -78.6840 55 -78.6840 56 -79.0689 57 -79.0689 58 -78.9933 59 -78.9933 60 -79.1979 61 -79.1979 62 -78.7130 63 -78.7130 64 -78.7382 65 -78.7382 66 -79.4065 67 -79.4065 68 -78.5836 69 -78.5836 70 -79.3695 71 -80.3231 72 -80.3231 73 -79.3196 74 -79.3196 75 -79.4410 76 -79.4410 77 -80.0433 78 -80.0433 79 -79.3052 80 -75.7243 81 -75.7243 82 -77.8335 83 -77.8335 84 -75.9961 85 -75.9961 86 -77.9416 87 -77.9416 88 -75.9810 89 -75.9810 90 -77.9545 91 -77.9545 92 -76.1757 93 -76.1757 94 -78.1335 95 -78.1335 96 -75.8106 97 -75.8106 98 -78.0328 99 -78.0328 100 -75.8826 101 -75.8826 102 -77.9138 103 -77.9138 104 -76.3246 105 -76.3246 106 -77.7464 107 -77.7464 108 -75.6994 109 -75.6994 110 -77.4299 111 -77.4299 112 -76.6296 113 -78.5183 114 -79.0129 115 -78.2127 116 -76.2412 117 -76.5101 118 -77.5007 119 -77.5007 120 -80.2034 121 -80.2034 122 -77.6707 123 -77.6707 124 -76.2955 125 -76.2955 126 -78.1924 127 -78.1924 128 -76.7426 129 -76.7426 130 -78.8950 131 -78.8950 132 -77.1963 133 -77.1963 134 -80.6171 135 -80.6171 136 -77.8099 137 -77.8099 138 -79.6230 139 -77.8202 140 -77.2229 141 -40.1027 142 -40.2632 143 -39.4344 144 -39.4344 145 -39.3307 146 -39.3307 147 -39.5943 148 -39.5943 149 -39.2744 150 -39.2744 151 -43.3085 152 -43.1353 153 -43.3041 154 -43.3041 155 -43.5545 156 -43.5545 157 -43.1016 158 -43.1016 159 -42.9188 160 -42.9188 161 -43.1080 162 -43.1080 163 -43.2182 164 -43.2182 165 -43.5991 166 -43.5991 167 -42.8384 168 -42.8384 169 -43.1388 170 -43.1812 171 -40.5015 172 -41.6043 173 -40.4785 174 -42.5565 175 -42.5976 176 -40.7644 177 -39.8515 178 -40.3171 179 -42.9161 180 -42.5634 181 -40.1789 182 -40.4145 183 -40.8713 184 -40.8713 185 -43.1892 186 -43.1892 187 -40.5915 188 -40.5915 189 -40.8034 190 -40.8034 191 -43.3135 192 -43.3135 193 -41.3791 194 -41.3791 195 -39.9950 196 -39.9950 197 -41.1614 198 -41.1614 199 -39.8914 200 -39.8914 201 -41.8418 202 -41.8418 203 -40.4826 204 -40.4826 205 -42.4458 206 -42.4458 207 -40.5122 208 -40.5122 209 -42.1466 210 -42.1466 211 -40.8085 212 -40.8085 213 -43.8254 214 -43.8254 215 -41.2235 216 -41.2235 217 -40.0222 218 -40.0222 219 -44.1292 220 -44.1292 221 -41.4899 222 -41.4899 223 -42.9057 224 -40.9969 225 -40.9937 226 -43.4589 227 -41.4618 228 -40.9390 229 -41.0841 230 -40.0091 231 -39.8633 232 -39.8633 233 -40.1214 234 -38.1129 235 -37.5315 236 -37.0921 237 -40.5264 238 -37.9535 239 -37.0357 240 -37.0357 241 -40.6378 242 -40.6378 243 -37.6588 244 -37.6588 245 -98.6302 246 -98.2923 247 -98.1334 248 -98.1334 249 -96.0922 250 -98.1068 251 -96.4614 252 -95.4888 253 -97.4771 254 -96.2939 255 -95.5251 256 -95.5251 257 -98.1754 258 -98.1754 259 -95.9324 260 -95.9324 E-fermi : -0.6571 XC(G=0): -5.2872 alpha+bet : -4.4302 Fermi energy: -0.6571190883 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7850 2.00000 2 -33.3505 2.00000 3 -33.3503 2.00000 4 -33.2379 2.00000 5 -32.8362 2.00000 6 -32.7373 2.00000 7 -32.6011 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2.00000 155 -16.1038 2.00000 156 -16.0951 2.00000 157 -16.0934 2.00000 158 -15.8067 2.00000 159 -15.7664 2.00000 160 -15.6305 2.00000 161 -15.5234 2.00000 162 -15.3045 2.00000 163 -15.1762 2.00000 164 -15.1408 2.00000 165 -14.3453 2.00000 166 -14.3110 2.00000 167 -14.2712 2.00000 168 -14.2153 2.00000 169 -14.1633 2.00000 170 -14.1546 2.00000 171 -13.9548 2.00000 172 -13.9485 2.00000 173 -13.9303 2.00000 174 -13.8986 2.00000 175 -13.8971 2.00000 176 -13.8674 2.00000 177 -13.8674 2.00000 178 -13.7936 2.00000 179 -13.7741 2.00000 180 -13.7487 2.00000 181 -13.7349 2.00000 182 -13.3781 2.00000 183 -13.3679 2.00000 184 -13.3425 2.00000 185 -13.3221 2.00000 186 -13.3145 2.00000 187 -13.3049 2.00000 188 -13.3018 2.00000 189 -13.2906 2.00000 190 -13.2901 2.00000 191 -13.2790 2.00000 192 -13.2767 2.00000 193 -13.2066 2.00000 194 -13.1835 2.00000 195 -12.8097 2.00000 196 -12.7233 2.00000 197 -12.6442 2.00000 198 -12.6171 2.00000 199 -12.5768 2.00000 200 -12.4268 2.00000 201 -12.3588 2.00000 202 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13.88316 0.007747 -0.028547 0.015503 7.16180 2.18694 1.68020 0.028291 -0.045721 0.027737 7.16180 13.86866 1.68020 0.028291 0.045721 0.027737 6.20984 10.04837 11.95180 0.001114 0.028280 0.006560 6.20984 6.00723 11.95180 0.001114 -0.028280 0.006560 0.10457 3.19980 14.86693 0.000759 -0.006970 -0.005472 0.10457 12.85580 14.86693 0.000759 0.006970 -0.005472 6.79370 3.72380 1.37495 -0.056412 0.067416 -0.041093 6.79370 12.33180 1.37495 -0.056412 -0.067416 -0.041093 5.98443 11.28689 11.03581 0.001763 -0.007178 0.001304 5.98443 4.76871 11.03581 0.001763 0.007178 0.001304 5.81410 0.00000 3.76599 0.002431 0.000000 -0.009780 1.23045 0.00000 11.87390 -0.009082 0.000000 0.021396 4.68389 8.02780 13.79474 0.012363 0.000000 -0.061528 4.48326 0.00000 4.61290 0.022357 0.000000 0.018604 2.66685 0.00000 11.10760 0.002184 0.000000 0.016326 3.32532 8.02780 14.61688 -0.028012 0.000000 -0.002714 7.99229 8.02780 1.62315 0.009645 0.000000 -0.013660 4.50110 8.02780 4.07007 0.008579 0.000000 -0.005728 5.57459 13.11434 4.33800 -0.006650 -0.006718 0.001879 5.57459 2.94126 4.33800 -0.006650 0.006718 0.001879 0.04044 0.00000 4.10213 -0.003634 0.000000 -0.002371 7.09282 0.00000 11.86518 0.004264 0.000000 -0.009922 8.44207 8.02780 14.24756 -0.002117 0.000000 0.003816 3.41706 0.00000 14.11211 -0.017903 0.000000 0.017356 3.45215 0.00000 1.30417 0.004438 0.000000 -0.011708 2.38831 8.02780 11.70892 0.004975 0.000000 0.006383 4.43261 4.99199 14.21393 0.006962 -0.000331 -0.005349 4.43261 11.06361 14.21393 0.006962 0.000331 -0.005349 2.77375 5.07057 1.99036 -0.003542 -0.004897 0.002257 2.77375 10.98503 1.99036 -0.003542 0.004897 0.002257 1.63227 12.87300 12.02186 0.005692 -0.008976 0.002817 1.63227 3.18260 12.02186 0.005692 0.008976 0.002817 1.26264 8.02780 3.35509 -0.005473 0.000000 -0.007663 7.49743 8.02780 4.92879 -0.019243 0.000000 0.017516 2.75455 14.15110 3.73714 0.001779 -0.006176 -0.010210 2.75455 1.90450 3.73714 0.001779 0.006176 -0.010210 0.20755 0.00000 13.52863 0.003168 0.000000 0.002246 6.52746 0.00000 1.88683 -0.010641 0.000000 0.002523 5.64393 8.02780 11.92177 -0.007178 0.000000 0.000821 6.43047 0.00000 14.92933 0.004661 0.000000 -0.012848 0.46035 0.00000 0.96490 -0.008560 0.000000 0.005453 8.99627 8.02780 10.42843 -0.009196 0.000000 -0.000211 1.55609 6.21837 14.09331 -0.000434 0.004055 -0.002401 1.55609 9.83723 14.09331 -0.000434 -0.004055 -0.002401 5.64745 5.88729 1.30095 -0.012615 0.005859 -0.001273 5.64745 10.16831 1.30095 -0.012615 -0.005859 -0.001273 4.41567 14.24698 11.43287 0.001248 -0.000003 -0.006625 4.41567 1.80862 11.43287 0.001248 0.000003 -0.006625 ----------------------------------------------------------------------------------- total drift: 0.062081 -0.000000 -0.113447 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8950580250 eV energy without entropy= -1366.8592942626 energy(sigma->0) = -1366.87717614 d Force = 0.7385339E-03[ 0.154E-03, 0.132E-02] d Energy = 0.6977769E-03 0.408E-04 d Force = 0.5628856E+02[ 0.563E+02, 0.563E+02] d Ewald = 0.5628855E+02 0.654E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4937753E-02 (-0.2114149E+00) number of electron 1119.9999954 magnetization augmentation part 69.9326179 magnetization free energy = -0.134507464549E+04 energy without entropy= -0.134503768278E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.7643380E-02 (-0.6680255E-02) number of electron 1119.9999955 magnetization augmentation part 69.9965703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5211 0.5211 free energy = -0.134508228887E+04 energy without entropy= -0.134505944987E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.6965789E-02 (-0.8726584E-03) number of electron 1119.9999954 magnetization augmentation part 69.8083569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5578 0.9774 0.1382 free energy = -0.134508925466E+04 energy without entropy= -0.134503783425E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.9981532E-02 (-0.9093854E-03) number of electron 1119.9999954 magnetization augmentation part 69.9603898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6631 1.2431 0.6158 0.1303 free energy = -0.134507927313E+04 energy without entropy= -0.134504802805E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1958055E-03 (-0.8304688E-03) number of electron 1119.9999955 magnetization augmentation part 69.9463796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8675 1.9728 0.9785 0.3883 0.1304 free energy = -0.134507907732E+04 energy without entropy= -0.134504477559E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1240503E-03 (-0.3559944E-03) number of electron 1119.9999954 magnetization augmentation part 69.9353137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9138 2.2368 0.9220 0.9220 0.1305 0.3578 free energy = -0.134507895327E+04 energy without entropy= -0.134504244961E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.5254570E-04 (-0.5097831E-04) number of electron 1119.9999954 magnetization augmentation part 69.9353137 magnetization free energy = -0.134507890073E+04 energy without entropy= -0.134504351775E+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 -40.1845 2 -40.0463 3 -39.8730 4 -39.8730 5 -44.3308 6 -44.3308 7 -42.9619 8 -42.9619 9 -42.8910 10 -42.9346 11 -41.4806 12 -41.4806 13 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0.005966 0.002746 1.63279 12.87248 12.02198 0.008335 -0.010029 0.004804 1.63279 3.18312 12.02198 0.008335 0.010029 0.004804 1.26118 8.02780 3.35363 -0.005206 0.000000 -0.004742 7.49375 8.02780 4.92928 -0.015805 0.000000 0.018095 2.75288 14.15051 3.73523 0.005503 -0.004023 -0.009619 2.75288 1.90509 3.73523 0.005503 0.004023 -0.009619 0.20761 0.00000 13.52731 0.001686 0.000000 0.006366 6.52541 0.00000 1.88701 -0.012317 0.000000 0.007099 5.64317 8.02780 11.92255 -0.007713 0.000000 0.003088 6.43038 0.00000 14.92881 0.003660 0.000000 -0.010711 0.45704 0.00000 0.96371 -0.006049 0.000000 0.004943 8.99426 8.02780 10.42862 -0.007190 0.000000 -0.001490 1.55539 6.21833 14.09333 0.004069 0.004685 0.003754 1.55539 9.83727 14.09333 0.004069 -0.004685 0.003754 5.64762 5.88850 1.29998 -0.017770 0.002862 -0.005496 5.64762 10.16710 1.29998 -0.017770 -0.002862 -0.005496 4.41592 14.24617 11.43315 -0.001451 0.004077 -0.006020 4.41592 1.80943 11.43315 -0.001451 -0.004077 -0.006020 ----------------------------------------------------------------------------------- total drift: 0.050964 0.000000 -0.080697 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8996773728 eV energy without entropy= -1366.8642944014 energy(sigma->0) = -1366.88198589 d Force = 0.4635295E-02[ 0.162E-02, 0.765E-02] d Energy = 0.4619348E-02 0.159E-04 d Force = 0.9926537E+02[ 0.993E+02, 0.993E+02] d Ewald = 0.9926537E+02-0.154E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004619 1 .order -0.004635 -0.007650 -0.001621 (g-gl).g = 0.160E-01 g.g = 0.181E-01 gl.gl = 0.183E-01 g(Force) = 0.181E-01 g(Stress)= 0.000E+00 ortho = 0.759E-03 gamma = 0.87243 trial = 0.40665 opt step = 0.51595 (harmonic = 0.51595) maximal distance =0.01480935 next E = -1366.899911 (d E = -0.00485) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1101391E-02 (-0.1531509E-01) number of electron 1119.9999955 magnetization augmentation part 69.9380231 magnetization free energy = -0.134508005466E+04 energy without entropy= -0.134504415383E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.8565976E-03 (-0.5364656E-03) number of electron 1119.9999955 magnetization augmentation part 69.9671990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3362 0.3362 free energy = -0.134508091126E+04 energy without entropy= -0.134505103424E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.8496878E-05 (-0.8595386E-04) number of electron 1119.9999955 magnetization augmentation part 69.9671990 magnetization free energy = -0.134508090276E+04 energy without entropy= -0.134504052989E+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 -40.1820 2 -40.0410 3 -39.8698 4 -39.8698 5 -44.3347 6 -44.3347 7 -42.9641 8 -42.9641 9 -42.8910 10 -42.9360 11 -41.4798 12 -41.4798 13 -39.9409 14 -39.9409 15 -42.8458 16 -42.8458 17 -94.8989 18 -94.8989 19 -94.8909 20 -94.8909 21 -99.5754 22 -99.5754 23 -99.1083 24 -99.1083 25 -96.5429 26 -96.5429 27 -98.3848 28 -98.3848 29 -96.2073 30 -96.2073 31 -98.2127 32 -98.2127 33 -74.7278 34 -74.7278 35 -74.7254 36 -74.7254 37 -74.6432 38 -74.6432 39 -74.7829 40 -74.7829 41 -74.8015 42 -74.8015 43 -74.6055 44 -74.6055 45 -74.0528 46 -74.0528 47 -74.0569 48 -74.0569 49 -76.2562 50 -75.9191 51 -75.9191 52 -76.0725 53 -76.0725 54 -78.6898 55 -78.6898 56 -79.0540 57 -79.0540 58 -78.9969 59 -78.9969 60 -79.1980 61 -79.1980 62 -78.7124 63 -78.7124 64 -78.7323 65 -78.7323 66 -79.4036 67 -79.4036 68 -78.5760 69 -78.5760 70 -79.3686 71 -80.3236 72 -80.3236 73 -79.3207 74 -79.3207 75 -79.4362 76 -79.4362 77 -80.0367 78 -80.0367 79 -79.3056 80 -75.7295 81 -75.7295 82 -77.8420 83 -77.8420 84 -76.0053 85 -76.0053 86 -77.9373 87 -77.9373 88 -75.9872 89 -75.9872 90 -77.9724 91 -77.9724 92 -76.1802 93 -76.1802 94 -78.1161 95 -78.1161 96 -75.8006 97 -75.8006 98 -78.0327 99 -78.0327 100 -75.8826 101 -75.8826 102 -77.9218 103 -77.9218 104 -76.3297 105 -76.3297 106 -77.7472 107 -77.7472 108 -75.6869 109 -75.6869 110 -77.4200 111 -77.4200 112 -76.6358 113 -78.5143 114 -79.0054 115 -78.2029 116 -76.2389 117 -76.5124 118 -77.4977 119 -77.4977 120 -80.2063 121 -80.2063 122 -77.6734 123 -77.6734 124 -76.2967 125 -76.2967 126 -78.1937 127 -78.1937 128 -76.7419 129 -76.7419 130 -78.8953 131 -78.8953 132 -77.1977 133 -77.1977 134 -80.6196 135 -80.6196 136 -77.8141 137 -77.8141 138 -79.6218 139 -77.8219 140 -77.2229 141 -40.0916 142 -40.2457 143 -39.4231 144 -39.4231 145 -39.3480 146 -39.3480 147 -39.6111 148 -39.6111 149 -39.2670 150 -39.2670 151 -43.2962 152 -43.1398 153 -43.3067 154 -43.3067 155 -43.5652 156 -43.5652 157 -43.1106 158 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2.00000 221 -10.9845 2.00000 222 -10.9569 2.00000 223 -10.9328 2.00000 224 -10.8719 2.00000 225 -10.7889 2.00000 226 -10.7817 2.00000 227 -10.7339 2.00000 228 -10.6844 2.00000 229 -10.5796 2.00000 230 -10.5626 2.00000 231 -10.5543 2.00000 232 -10.5155 2.00000 233 -10.4850 2.00000 234 -10.4676 2.00000 235 -10.4465 2.00000 236 -10.4462 2.00000 237 -10.4132 2.00000 238 -10.3904 2.00000 239 -10.3429 2.00000 240 -10.3172 2.00000 241 -10.2615 2.00000 242 -10.2484 2.00000 243 -10.1991 2.00000 244 -10.1551 2.00000 245 -10.1313 2.00000 246 -10.1282 2.00000 247 -10.0937 2.00000 248 -10.0451 2.00000 249 -9.9984 2.00000 250 -9.9542 2.00000 251 -9.9187 2.00000 252 -9.8924 2.00000 253 -9.8724 2.00000 254 -9.8595 2.00000 255 -9.8108 2.00000 256 -9.7864 2.00000 257 -9.7665 2.00000 258 -9.7652 2.00000 259 -9.5927 2.00000 260 -9.5611 2.00000 261 -9.4998 2.00000 262 -9.4650 2.00000 263 -9.4481 2.00000 264 -9.4153 2.00000 265 -9.4070 2.00000 266 -9.3669 2.00000 267 -9.3531 2.00000 268 -9.3286 2.00000 269 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0.007251 5.64767 5.88882 1.29972 -0.020920 0.003523 -0.009906 5.64767 10.16678 1.29972 -0.020920 -0.003523 -0.009906 4.41598 14.24596 11.43322 -0.001649 0.004486 -0.003712 4.41598 1.80964 11.43322 -0.001649 -0.004486 -0.003712 ----------------------------------------------------------------------------------- total drift: 0.013469 0.000000 0.062476 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9004376137 eV energy without entropy= -1366.8600647441 energy(sigma->0) = -1366.88025118 d Force = 0.2694407E-03[ 0.103E-03, 0.436E-03] d Energy = 0.7602409E-03-0.491E-03 d Force = 0.2668411E+02[ 0.267E+02, 0.267E+02] d Ewald = 0.2668411E+02-0.103E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3857893E-02 (-0.1809148E+00) number of electron 1119.9999949 magnetization augmentation part 69.9299970 magnetization free energy = -0.134508476915E+04 energy without entropy= -0.134504826563E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5684463E-02 (-0.4393778E-02) number of electron 1119.9999949 magnetization augmentation part 69.9855632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4987 0.4987 free energy = -0.134509045362E+04 energy without entropy= -0.134506586660E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5145878E-02 (-0.3792814E-03) number of electron 1119.9999949 magnetization augmentation part 69.8266286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5726 1.0120 0.1332 free energy = -0.134509559949E+04 energy without entropy= -0.134504568031E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.7171462E-02 (-0.1422988E-03) number of electron 1119.9999949 magnetization augmentation part 69.9498615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0037 1.8864 0.9966 0.1282 free energy = -0.134508842803E+04 energy without entropy= -0.134505592101E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1739349E-03 (-0.1671484E-03) number of electron 1119.9999949 magnetization augmentation part 69.9272833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9175 2.0682 0.9905 0.1277 0.4836 free energy = -0.134508860197E+04 energy without entropy= -0.134505144801E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.6378643E-04 (-0.1598866E-03) number of electron 1119.9999949 magnetization augmentation part 69.9318567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8841 2.2233 0.8738 0.8738 0.1278 0.3217 free energy = -0.134508853818E+04 energy without entropy= -0.134505229402E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5033407E-04 (-0.3594250E-04) number of electron 1119.9999949 magnetization augmentation part 69.9318567 magnetization free energy = -0.134508848785E+04 energy without entropy= -0.134505304791E+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 -40.1877 2 -40.0465 3 -39.8737 4 -39.8737 5 -44.3277 6 -44.3277 7 -42.9672 8 -42.9672 9 -42.8870 10 -42.9360 11 -41.4857 12 -41.4857 13 -39.9463 14 -39.9463 15 -42.8445 16 -42.8445 17 -94.9048 18 -94.9048 19 -94.9029 20 -94.9029 21 -99.5671 22 -99.5671 23 -99.0978 24 -99.0978 25 -96.5549 26 -96.5549 27 -98.3848 28 -98.3848 29 -96.2112 30 -96.2112 31 -98.2158 32 -98.2158 33 -74.7444 34 -74.7444 35 -74.7315 36 -74.7315 37 -74.6451 38 -74.6451 39 -74.7935 40 -74.7935 41 -74.8185 42 -74.8185 43 -74.6216 44 -74.6216 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-0.000319 0.000000 0.012457 6.52280 0.00000 1.88734 -0.010334 0.000000 0.005928 5.64211 8.02780 11.92361 -0.008495 0.000000 0.005023 6.43034 0.00000 14.92802 0.000453 0.000000 -0.006206 0.45310 0.00000 0.96239 -0.003864 0.000000 0.004482 8.99178 8.02780 10.42886 -0.006485 0.000000 -0.003493 1.55468 6.21839 14.09350 0.006569 0.005063 0.006866 1.55468 9.83721 14.09350 0.006569 -0.005063 0.006866 5.64739 5.88996 1.29866 -0.017883 -0.001106 -0.005495 5.64739 10.16564 1.29866 -0.017883 0.001106 -0.005495 4.41616 14.24533 11.43340 -0.002606 0.005663 -0.004917 4.41616 1.81027 11.43340 -0.002606 -0.005663 -0.004917 ----------------------------------------------------------------------------------- total drift: 0.029858 0.000000 -0.074142 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9039023772 eV energy without entropy= -1366.8684624401 energy(sigma->0) = -1366.88618241 d Force = 0.4191962E-02[ 0.161E-02, 0.677E-02] d Energy = 0.3464763E-02 0.727E-03 d Force = 0.9451221E+02[ 0.945E+02, 0.945E+02] d Ewald = 0.9451224E+02-0.288E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003465 1 .order -0.004192 -0.006775 -0.001609 (g-gl).g = 0.153E-01 g.g = 0.150E-01 gl.gl = 0.181E-01 g(Force) = 0.150E-01 g(Stress)= 0.000E+00 ortho = 0.945E-03 gamma = 0.84257 trial = 0.42851 opt step = 0.56200 (harmonic = 0.56200) maximal distance =0.01350879 next E = -1366.904880 (d E = -0.00444) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1144119E-02 (-0.1766140E-01) number of electron 1119.9999947 magnetization augmentation part 69.9318067 magnetization free energy = -0.134508968230E+04 energy without entropy= -0.134505376917E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.9131527E-03 (-0.4788935E-03) number of electron 1119.9999947 magnetization augmentation part 69.9628932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3091 0.3091 free energy = -0.134509059545E+04 energy without entropy= -0.134506105032E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.1261323E-03 (-0.4633297E-04) number of electron 1119.9999947 magnetization augmentation part 69.9106007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5411 0.9436 0.1386 free energy = -0.134509046932E+04 energy without entropy= -0.134505078297E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3951836E-03 (-0.6612238E-04) number of electron 1119.9999947 magnetization augmentation part 69.9377318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6032 1.1000 0.5727 0.1370 free energy = -0.134509007414E+04 energy without entropy= -0.134505528603E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1266017E-06 (-0.8492315E-04) number of electron 1119.9999947 magnetization augmentation part 69.9377318 magnetization free energy = -0.134509007426E+04 energy without entropy= -0.134505507450E+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 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5.89032 1.29832 -0.017317 -0.002011 -0.005536 5.64731 10.16528 1.29832 -0.017317 0.002011 -0.005536 4.41622 14.24514 11.43345 -0.002607 0.005617 -0.004173 4.41622 1.81046 11.43345 -0.002607 -0.005617 -0.004173 ----------------------------------------------------------------------------------- total drift: 0.030632 0.000000 -0.024166 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9042005481 eV energy without entropy= -1366.8692007849 energy(sigma->0) = -1366.88670067 d Force = 0.2769746E-03[ 0.527E-04, 0.501E-03] d Energy = 0.2981710E-03-0.212E-04 d Force = 0.2944770E+02[ 0.294E+02, 0.294E+02] d Ewald = 0.2944770E+02-0.162E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4658507E-02 (-0.1177660E+00) number of electron 1119.9999937 magnetization augmentation part 69.9481782 magnetization free energy = -0.134509473264E+04 energy without entropy= -0.134506176213E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5165739E-02 (-0.2912989E-02) number of electron 1119.9999937 magnetization augmentation part 69.8701546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3546 0.3546 free energy = -0.134509989838E+04 energy without entropy= -0.134505456540E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1814190E-02 (-0.3782510E-03) number of electron 1119.9999937 magnetization augmentation part 70.0065791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6259 1.1029 0.1489 free energy = -0.134510171257E+04 energy without entropy= -0.134508344536E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.4427632E-02 (-0.9545003E-04) number of electron 1119.9999937 magnetization augmentation part 69.9515685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8708 1.5266 0.9316 0.1541 free energy = -0.134509728494E+04 energy without entropy= -0.134506519293E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1004995E-03 (-0.3973119E-03) number of electron 1119.9999937 magnetization augmentation part 69.9312673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 2.1324 1.0105 0.1550 0.3233 free energy = -0.134509738544E+04 energy without entropy= -0.134506139545E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1119945E-03 (-0.2082494E-03) number of electron 1119.9999937 magnetization augmentation part 69.9253283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8902 2.2064 0.8830 0.8830 0.1546 0.3239 free energy = -0.134509727345E+04 energy without entropy= -0.134506008980E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.9800610E-04 (-0.1133730E-04) number of electron 1119.9999937 magnetization augmentation part 69.9253283 magnetization free energy = -0.134509717544E+04 energy without entropy= -0.134506216830E+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 -40.1793 2 -40.0421 3 -39.8670 4 -39.8670 5 -44.3274 6 -44.3274 7 -42.9682 8 -42.9682 9 -42.8900 10 -42.9358 11 -41.4851 12 -41.4851 13 -39.9471 14 -39.9471 15 -42.8437 16 -42.8437 17 -94.8998 18 -94.8998 19 -94.9002 20 -94.9002 21 -99.5684 22 -99.5684 23 -99.0943 24 -99.0943 25 -96.5541 26 -96.5541 27 -98.3843 28 -98.3843 29 -96.2123 30 -96.2123 31 -98.2162 32 -98.2162 33 -74.7415 34 -74.7415 35 -74.7157 36 -74.7157 37 -74.6399 38 -74.6399 39 -74.7846 40 -74.7846 41 -74.8155 42 -74.8155 43 -74.6152 44 -74.6152 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-0.003088 0.000000 0.019066 6.52048 0.00000 1.88770 -0.006624 0.000000 0.003418 5.64109 8.02780 11.92460 -0.006685 0.000000 0.004733 6.43033 0.00000 14.92726 -0.001738 0.000000 -0.004692 0.44977 0.00000 0.96137 -0.001858 0.000000 0.004124 8.98961 8.02780 10.42901 -0.003710 0.000000 -0.005444 1.55420 6.21853 14.09376 0.008678 0.004814 0.005959 1.55420 9.83707 14.09376 0.008678 -0.004814 0.005959 5.64689 5.89116 1.29745 -0.016942 -0.002976 -0.004199 5.64689 10.16444 1.29745 -0.016942 0.002976 -0.004199 4.41633 14.24473 11.43353 -0.002106 0.006725 -0.006941 4.41633 1.81087 11.43353 -0.002106 -0.006725 -0.006941 ----------------------------------------------------------------------------------- total drift: -0.107879 0.000000 -0.069042 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9080478307 eV energy without entropy= -1366.8730406958 energy(sigma->0) = -1366.89054426 d Force = 0.3857083E-02[ 0.228E-02, 0.544E-02] d Energy = 0.3847283E-02 0.980E-05 d Force = 0.7121085E+02[ 0.712E+02, 0.712E+02] d Ewald = 0.7121084E+02 0.542E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003847 1 .order -0.003857 -0.005435 -0.002279 (g-gl).g = 0.195E-01 g.g = 0.211E-01 gl.gl = 0.150E-01 g(Force) = 0.211E-01 g(Stress)= 0.000E+00 ortho = 0.394E-03 gamma = 1.29569 trial = 0.25178 opt step = 0.43353 (harmonic = 0.43353) maximal distance =0.01359905 next E = -1366.908880 (d E = -0.00468) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1795420E-02 (-0.6161334E-01) number of electron 1119.9999930 magnetization augmentation part 69.9444990 magnetization free energy = -0.134509906887E+04 energy without entropy= -0.134506533959E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2117727E-02 (-0.1542284E-02) number of electron 1119.9999930 magnetization augmentation part 69.9037108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4914 0.4914 free energy = -0.134510118659E+04 energy without entropy= -0.134506043484E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.2499921E-02 (-0.1942594E-03) number of electron 1119.9999930 magnetization augmentation part 69.9993013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6266 1.0994 0.1538 free energy = -0.134510368651E+04 energy without entropy= -0.134508307820E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.3311140E-02 (-0.6399499E-04) number of electron 1119.9999930 magnetization augmentation part 69.9449047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8493 1.4908 0.8987 0.1585 free energy = -0.134510037537E+04 energy without entropy= -0.134506678707E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1202283E-03 (-0.2258989E-03) number of electron 1119.9999930 magnetization augmentation part 69.9356335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9035 2.1323 1.0012 0.1595 0.3208 free energy = -0.134510049560E+04 energy without entropy= -0.134506524741E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.8237844E-04 (-0.1037568E-03) number of electron 1119.9999930 magnetization augmentation part 69.9321535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9045 2.2204 0.9059 0.9059 0.1590 0.3313 free energy = -0.134510041322E+04 energy without entropy= -0.134506442926E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2569788E-04 (-0.5966165E-05) number of electron 1119.9999930 magnetization augmentation part 69.9321535 magnetization free energy = -0.134510038752E+04 energy without entropy= -0.134506561043E+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 -40.1714 2 -40.0369 3 -39.8609 4 -39.8609 5 -44.3280 6 -44.3280 7 -42.9675 8 -42.9675 9 -42.8923 10 -42.9347 11 -41.4826 12 -41.4826 13 -39.9463 14 -39.9463 15 -42.8430 16 -42.8430 17 -94.8971 18 -94.8971 19 -94.8982 20 -94.8982 21 -99.5695 22 -99.5695 23 -99.0927 24 -99.0927 25 -96.5516 26 -96.5516 27 -98.3833 28 -98.3833 29 -96.2105 30 -96.2105 31 -98.2153 32 -98.2153 33 -74.7382 34 -74.7382 35 -74.7051 36 -74.7051 37 -74.6380 38 -74.6380 39 -74.7770 40 -74.7770 41 -74.8116 42 -74.8116 43 -74.6092 44 -74.6092 45 -74.0836 46 -74.0836 47 -74.0725 48 -74.0725 49 -76.2449 50 -75.9055 51 -75.9055 52 -76.0773 53 -76.0773 54 -78.6732 55 -78.6732 56 -79.0540 57 -79.0540 58 -78.9847 59 -78.9847 60 -79.1919 61 -79.1919 62 -78.6866 63 -78.6866 64 -78.7328 65 -78.7328 66 -79.4025 67 -79.4025 68 -78.5636 69 -78.5636 70 -79.3650 71 -80.3100 72 -80.3100 73 -79.3142 74 -79.3142 75 -79.4142 76 -79.4142 77 -80.0369 78 -80.0369 79 -79.2989 80 -75.7301 81 -75.7301 82 -77.8396 83 -77.8396 84 -76.0081 85 -76.0081 86 -77.9497 87 -77.9497 88 -75.9994 89 -75.9994 90 -77.9452 91 -77.9452 92 -76.1916 93 -76.1916 94 -78.1299 95 -78.1299 96 -75.8074 97 -75.8074 98 -78.0405 99 -78.0405 100 -75.8792 101 -75.8792 102 -77.9193 103 -77.9193 104 -76.3289 105 -76.3289 106 -77.7441 107 -77.7441 108 -75.6994 109 -75.6994 110 -77.4278 111 -77.4278 112 -76.6467 113 -78.5102 114 -79.0076 115 -78.1939 116 -76.2334 117 -76.5085 118 -77.5006 119 -77.5006 120 -80.1944 121 -80.1944 122 -77.6714 123 -77.6714 124 -76.2990 125 -76.2990 126 -78.1959 127 -78.1959 128 -76.7392 129 -76.7392 130 -78.8929 131 -78.8929 132 -77.2037 133 -77.2037 134 -80.6032 135 -80.6032 136 -77.8157 137 -77.8157 138 -79.6313 139 -77.8190 140 -77.2269 141 -40.0822 142 -40.2397 143 -39.4014 144 -39.4014 145 -39.3200 146 -39.3200 147 -39.6090 148 -39.6090 149 -39.2866 150 -39.2866 151 -43.3129 152 -43.1345 153 -43.2533 154 -43.2533 155 -43.5462 156 -43.5462 157 -43.0952 158 -43.0952 159 -42.9061 160 -42.9061 161 -43.0598 162 -43.0598 163 -43.1738 164 -43.1738 165 -43.6040 166 -43.6040 167 -42.8421 168 -42.8421 169 -43.1048 170 -43.1907 171 -40.5160 172 -41.6017 173 -40.4998 174 -42.5348 175 -42.5888 176 -40.7154 177 -39.8391 178 -40.3014 179 -42.9106 180 -42.5404 181 -40.1746 182 -40.4012 183 -40.8712 184 -40.8712 185 -43.1781 186 -43.1781 187 -40.5849 188 -40.5849 189 -40.8147 190 -40.8147 191 -43.2951 192 -43.2951 193 -41.3881 194 -41.3881 195 -39.9977 196 -39.9977 197 -41.1733 198 -41.1733 199 -39.8859 200 -39.8859 201 -41.8435 202 -41.8435 203 -40.4554 204 -40.4554 205 -42.4364 206 -42.4364 207 -40.4965 208 -40.4965 209 -42.1548 210 -42.1548 211 -40.8222 212 -40.8222 213 -43.8013 214 -43.8013 215 -41.2382 216 -41.2382 217 -40.0268 218 -40.0268 219 -44.0871 220 -44.0871 221 -41.4923 222 -41.4923 223 -42.9289 224 -40.9818 225 -40.9833 226 -43.4755 227 -41.4612 228 -40.9301 229 -41.0885 230 -39.9963 231 -39.8603 232 -39.8603 233 -40.1168 234 -38.1147 235 -37.5367 236 -37.0964 237 -40.5334 238 -37.9593 239 -37.0430 240 -37.0430 241 -40.6421 242 -40.6421 243 -37.6599 244 -37.6599 245 -98.6265 246 -98.3047 247 -98.1313 248 -98.1313 249 -96.1003 250 -98.1079 251 -96.4550 252 -95.5069 253 -97.4720 254 -96.3035 255 -95.5325 256 -95.5325 257 -98.1958 258 -98.1958 259 -95.9312 260 -95.9312 E-fermi : -0.6578 XC(G=0): -5.2884 alpha+bet : -4.4302 Fermi energy: -0.6577896184 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7895 2.00000 2 -33.3544 2.00000 3 -33.3543 2.00000 4 -33.2443 2.00000 5 -32.8316 2.00000 6 -32.7247 2.00000 7 -32.5982 2.00000 8 -32.5979 2.00000 9 -30.8334 2.00000 10 -30.6911 2.00000 11 -30.3861 2.00000 12 -30.3860 2.00000 13 -30.2614 2.00000 14 -29.8348 2.00000 15 -29.7779 2.00000 16 -29.7777 2.00000 17 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0.000000 0.004649 6.43032 0.00000 14.92686 -0.002939 0.000000 -0.004380 0.44806 0.00000 0.96085 -0.001127 0.000000 0.003510 8.98848 8.02780 10.42907 -0.003138 0.000000 -0.006301 1.55397 6.21861 14.09392 0.009515 0.004660 0.005237 1.55397 9.83699 14.09392 0.009515 -0.004660 0.005237 5.64658 5.89177 1.29682 -0.016924 -0.003532 -0.003978 5.64658 10.16383 1.29682 -0.016924 0.003532 -0.003978 4.41640 14.24444 11.43359 -0.001673 0.006874 -0.008706 4.41640 1.81116 11.43359 -0.001673 -0.006874 -0.008706 ----------------------------------------------------------------------------------- total drift: -0.122816 0.000000 -0.000236 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9089016554 eV energy without entropy= -1366.8741245619 energy(sigma->0) = -1366.89151311 d Force = 0.8464675E-03[ 0.481E-04, 0.164E-02] d Energy = 0.8538247E-03-0.736E-05 d Force = 0.5141147E+02[ 0.514E+02, 0.514E+02] d Ewald = 0.5141147E+02 0.486E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3547432E-02 (-0.1125724E+00) number of electron 1119.9999922 magnetization augmentation part 69.9379430 magnetization free energy = -0.134510396065E+04 energy without entropy= -0.134506823331E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3068546E-02 (-0.2971635E-02) number of electron 1119.9999922 magnetization augmentation part 69.9678102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6703 0.6703 free energy = -0.134510702920E+04 energy without entropy= -0.134507760005E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.4959582E-02 (-0.4322061E-03) number of electron 1119.9999922 magnetization augmentation part 69.8422361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5960 1.0555 0.1366 free energy = -0.134511198878E+04 energy without entropy= -0.134506327567E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.5646933E-02 (-0.1262672E-03) number of electron 1119.9999922 magnetization augmentation part 69.9561161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7632 1.3700 0.7944 0.1252 free energy = -0.134510634185E+04 energy without entropy= -0.134507460758E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1178644E-03 (-0.3929411E-03) number of electron 1119.9999922 magnetization augmentation part 69.9410244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8977 2.1227 1.0005 0.1251 0.3424 free energy = -0.134510645971E+04 energy without entropy= -0.134507142783E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1970562E-03 (-0.2805829E-03) number of electron 1119.9999922 magnetization augmentation part 69.9414945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9043 2.2285 0.9223 0.9223 0.1251 0.3234 free energy = -0.134510626266E+04 energy without entropy= -0.134507134067E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.1105946E-06 (-0.1410555E-04) number of electron 1119.9999922 magnetization augmentation part 69.9414945 magnetization free energy = -0.134510626277E+04 energy without entropy= -0.134507142052E+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 -40.1728 2 -40.0385 3 -39.8673 4 -39.8673 5 -44.3262 6 -44.3262 7 -42.9709 8 -42.9709 9 -42.8956 10 -42.9350 11 -41.4846 12 -41.4846 13 -39.9537 14 -39.9537 15 -42.8469 16 -42.8469 17 -94.8992 18 -94.8992 19 -94.8953 20 -94.8953 21 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-0.004194 0.002011 0.007548 1.63537 12.86958 12.02292 0.004562 -0.008086 0.002120 1.63537 3.18602 12.02292 0.004562 0.008086 0.002120 1.25602 8.02780 3.34864 -0.005416 0.000000 -0.002160 7.48052 8.02780 4.93311 -0.002316 0.000000 0.011285 2.74833 14.14838 3.72823 0.004316 -0.002842 -0.013062 2.74833 1.90722 3.72823 0.004316 0.002842 -0.013062 0.20782 0.00000 13.52435 -0.008175 0.000000 0.024898 6.51769 0.00000 1.88818 -0.004817 0.000000 0.005005 5.63979 8.02780 11.92583 -0.005414 0.000000 0.005778 6.43028 0.00000 14.92630 -0.004931 0.000000 -0.004113 0.44592 0.00000 0.96026 -0.000461 0.000000 0.003625 8.98704 8.02780 10.42907 -0.002782 0.000000 -0.005303 1.55382 6.21878 14.09419 0.009247 0.004125 0.005157 1.55382 9.83682 14.09419 0.009247 -0.004125 0.005157 5.64597 5.89247 1.29598 -0.018717 -0.003051 -0.005214 5.64597 10.16313 1.29598 -0.018717 0.003051 -0.005214 4.41648 14.24417 11.43354 -0.001775 0.006977 -0.009953 4.41648 1.81143 11.43354 -0.001775 -0.006977 -0.009953 ----------------------------------------------------------------------------------- total drift: 0.014762 0.000000 0.031415 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9128298471 eV energy without entropy= -1366.8779876026 energy(sigma->0) = -1366.89540872 d Force = 0.3884932E-02[ 0.208E-02, 0.569E-02] d Energy = 0.3928192E-02-0.433E-04 d Force = 0.6279891E+02[ 0.628E+02, 0.628E+02] d Ewald = 0.6279889E+02 0.234E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003928 1 .order -0.003885 -0.005689 -0.002081 (g-gl).g = 0.164E-01 g.g = 0.195E-01 gl.gl = 0.211E-01 g(Force) = 0.195E-01 g(Stress)= 0.000E+00 ortho = 0.265E-03 gamma = 0.77869 trial = 0.28813 opt step = 0.45432 (harmonic = 0.45432) maximal distance =0.01190940 next E = -1366.913387 (d E = -0.00449) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9680968E-03 (-0.3748489E-01) number of electron 1119.9999917 magnetization augmentation part 69.9414009 magnetization free energy = -0.134510723075E+04 energy without entropy= -0.134507188075E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1013647E-02 (-0.1000116E-02) number of electron 1119.9999917 magnetization augmentation part 69.9576960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6899 0.6899 free energy = -0.134510824440E+04 energy without entropy= -0.134507625742E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.1678217E-02 (-0.1854135E-03) number of electron 1119.9999917 magnetization augmentation part 69.8870486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5996 1.0600 0.1392 free energy = -0.134510992262E+04 energy without entropy= -0.134506586709E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.1893894E-02 (-0.4291429E-04) number of electron 1119.9999917 magnetization augmentation part 69.9512943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7076 1.2977 0.6974 0.1278 free energy = -0.134510802872E+04 energy without entropy= -0.134507482119E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.4317994E-04 (-0.1670876E-03) number of electron 1119.9999917 magnetization augmentation part 69.9429529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9001 2.1516 0.9983 0.1277 0.3226 free energy = -0.134510807190E+04 energy without entropy= -0.134507309163E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.6979966E-04 (-0.8511152E-04) number of electron 1119.9999917 magnetization augmentation part 69.9429529 magnetization free energy = -0.134510800210E+04 energy without entropy= -0.134507309841E+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 -40.1738 2 -40.0398 3 -39.8714 4 -39.8714 5 -44.3253 6 -44.3253 7 -42.9736 8 -42.9736 9 -42.8981 10 -42.9359 11 -41.4864 12 -41.4864 13 -39.9585 14 -39.9585 15 -42.8498 16 -42.8498 17 -94.8995 18 -94.8995 19 -94.8945 20 -94.8945 21 -99.5760 22 -99.5760 23 -99.0972 24 -99.0972 25 -96.5555 26 -96.5555 27 -98.3878 28 -98.3878 29 -96.2197 30 -96.2197 31 -98.2208 32 -98.2208 33 -74.7419 34 -74.7419 35 -74.7191 36 -74.7191 37 -74.6562 38 -74.6562 39 -74.7811 40 -74.7811 41 -74.8148 42 -74.8148 43 -74.6126 44 -74.6126 45 -74.0618 46 -74.0618 47 -74.0608 48 -74.0608 49 -76.2454 50 -75.9079 51 -75.9079 52 -76.0816 53 -76.0816 54 -78.6881 55 -78.6881 56 -79.0572 57 -79.0572 58 -79.0018 59 -79.0018 60 -79.1899 61 -79.1899 62 -78.6939 63 -78.6939 64 -78.7237 65 -78.7237 66 -79.4026 67 -79.4026 68 -78.5614 69 -78.5614 70 -79.3624 71 -80.3132 72 -80.3132 73 -79.3175 74 -79.3175 75 -79.4111 76 -79.4111 77 -80.0327 78 -80.0327 79 -79.2976 80 -75.7475 81 -75.7475 82 -77.8471 83 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-43.0630 162 -43.0630 163 -43.1844 164 -43.1844 165 -43.5913 166 -43.5913 167 -42.8358 168 -42.8358 169 -43.1414 170 -43.1614 171 -40.5296 172 -41.6157 173 -40.5030 174 -42.5337 175 -42.5980 176 -40.7478 177 -39.8424 178 -40.3283 179 -42.9123 180 -42.5497 181 -40.1939 182 -40.4075 183 -40.8738 184 -40.8738 185 -43.1691 186 -43.1691 187 -40.5866 188 -40.5866 189 -40.8099 190 -40.8099 191 -43.3013 192 -43.3013 193 -41.3920 194 -41.3920 195 -40.0068 196 -40.0068 197 -41.1750 198 -41.1750 199 -39.9037 200 -39.9037 201 -41.8570 202 -41.8570 203 -40.4649 204 -40.4649 205 -42.4309 206 -42.4309 207 -40.5266 208 -40.5266 209 -42.1415 210 -42.1415 211 -40.8286 212 -40.8286 213 -43.8092 214 -43.8092 215 -41.2328 216 -41.2328 217 -40.0383 218 -40.0383 219 -44.1009 220 -44.1009 221 -41.4980 222 -41.4980 223 -42.9141 224 -40.9811 225 -40.9944 226 -43.4818 227 -41.4607 228 -40.9529 229 -41.0876 230 -39.9932 231 -39.8625 232 -39.8625 233 -40.1124 234 -38.1194 235 -37.5419 236 -37.0972 237 -40.5312 238 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-0.004328 0.005087 5.64562 5.89288 1.29550 -0.019147 -0.002677 -0.006150 5.64562 10.16272 1.29550 -0.019147 0.002677 -0.006150 4.41652 14.24402 11.43351 -0.000943 0.006348 -0.011639 4.41652 1.81158 11.43351 -0.000943 -0.006348 -0.011639 ----------------------------------------------------------------------------------- total drift: -0.085202 0.000000 0.058127 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9134388461 eV energy without entropy= -1366.8785351564 energy(sigma->0) = -1366.89598700 d Force = 0.6346610E-03[ 0.690E-04, 0.120E-02] d Energy = 0.6089990E-03 0.257E-04 d Force = 0.3622684E+02[ 0.362E+02, 0.362E+02] d Ewald = 0.3622684E+02 0.213E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3650169E-02 (-0.9539773E-01) number of electron 1119.9999911 magnetization augmentation part 69.9382859 magnetization free energy = -0.134511172207E+04 energy without entropy= -0.134507600980E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2449024E-02 (-0.2319097E-02) number of electron 1119.9999911 magnetization augmentation part 69.9649731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6548 0.6548 free energy = -0.134511417110E+04 energy without entropy= -0.134508382493E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3419679E-02 (-0.1560746E-03) number of electron 1119.9999911 magnetization augmentation part 69.8601625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5700 1.0076 0.1323 free energy = -0.134511759078E+04 energy without entropy= -0.134507031038E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.3948781E-02 (-0.1007565E-03) number of electron 1119.9999911 magnetization augmentation part 69.9493595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8247 1.3924 0.9567 0.1251 free energy = -0.134511364199E+04 energy without entropy= -0.134508018054E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.1613849E-03 (-0.2588415E-03) number of electron 1119.9999911 magnetization augmentation part 69.9422397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8771 2.0262 1.0110 0.1250 0.3464 free energy = -0.134511380338E+04 energy without entropy= -0.134507877307E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.1344065E-03 (-0.1752003E-03) number of electron 1119.9999911 magnetization augmentation part 69.9410213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9031 2.1962 0.9353 0.9353 0.1250 0.3238 free energy = -0.134511366897E+04 energy without entropy= -0.134507843108E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8849602E-06 (-0.8304872E-05) number of electron 1119.9999911 magnetization augmentation part 69.9410213 magnetization free energy = -0.134511366986E+04 energy without entropy= -0.134507866853E+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 -40.1779 2 -40.0449 3 -39.8748 4 -39.8748 5 -44.3244 6 -44.3244 7 -42.9794 8 -42.9794 9 -42.9019 10 -42.9385 11 -41.4902 12 -41.4902 13 -39.9551 14 -39.9551 15 -42.8517 16 -42.8517 17 -94.9000 18 -94.9000 19 -94.8968 20 -94.8968 21 -99.5786 22 -99.5786 23 -99.1007 24 -99.1007 25 -96.5572 26 -96.5572 27 -98.3907 28 -98.3907 29 -96.2221 30 -96.2221 31 -98.2260 32 -98.2260 33 -74.7451 34 -74.7451 35 -74.7291 36 -74.7291 37 -74.6502 38 -74.6502 39 -74.7854 40 -74.7854 41 -74.8195 42 -74.8195 43 -74.6179 44 -74.6179 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0.004769 0.001235 -0.011676 0.20764 0.00000 13.52441 -0.009233 0.000000 0.026526 6.51536 0.00000 1.88868 -0.004144 0.000000 0.010589 5.63861 8.02780 11.92697 -0.003672 0.000000 0.005079 6.43012 0.00000 14.92541 -0.008020 0.000000 -0.002216 0.44284 0.00000 0.95947 0.002385 0.000000 0.005030 8.98491 8.02780 10.42898 -0.000777 0.000000 -0.004282 1.55375 6.21909 14.09466 0.009529 0.003565 0.004101 1.55375 9.83651 14.09466 0.009529 -0.003565 0.004101 5.64479 5.89345 1.29467 -0.018059 -0.003884 -0.006615 5.64479 10.16215 1.29467 -0.018059 0.003884 -0.006615 4.41657 14.24389 11.43329 -0.000721 0.006441 -0.008513 4.41657 1.81171 11.43329 -0.000721 -0.006441 -0.008513 ----------------------------------------------------------------------------------- total drift: -0.153046 0.000000 0.072441 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9171244138 eV energy without entropy= -1366.8821230859 energy(sigma->0) = -1366.89962375 d Force = 0.3681732E-02[ 0.233E-02, 0.503E-02] d Energy = 0.3685568E-02-0.384E-05 d Force = 0.5311421E+02[ 0.531E+02, 0.531E+02] d Ewald = 0.5311421E+02-0.271E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003686 1 .order -0.003682 -0.005031 -0.002333 (g-gl).g = 0.153E-01 g.g = 0.153E-01 gl.gl = 0.195E-01 g(Force) = 0.153E-01 g(Stress)= 0.000E+00 ortho = 0.415E-03 gamma = 0.78063 trial = 0.32137 opt step = 0.59929 (harmonic = 0.59929) maximal distance =0.01255908 next E = -1366.918129 (d E = -0.00469) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1268363E-02 (-0.7139266E-01) number of electron 1119.9999906 magnetization augmentation part 69.9375247 magnetization free energy = -0.134511493734E+04 energy without entropy= -0.134507921989E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1863554E-02 (-0.1736962E-02) number of electron 1119.9999906 magnetization augmentation part 69.9616791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6351 0.6351 free energy = -0.134511680089E+04 energy without entropy= -0.134508590546E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2545806E-02 (-0.1162673E-03) number of electron 1119.9999906 magnetization augmentation part 69.8702993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5695 1.0066 0.1324 free energy = -0.134511934670E+04 energy without entropy= -0.134507327112E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.2973192E-02 (-0.7790706E-04) number of electron 1119.9999906 magnetization augmentation part 69.9468712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8167 1.3755 0.9489 0.1258 free energy = -0.134511637350E+04 energy without entropy= -0.134508253965E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.1339881E-03 (-0.2091302E-03) number of electron 1119.9999906 magnetization augmentation part 69.9412512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8775 2.0373 1.0086 0.1256 0.3383 free energy = -0.134511650749E+04 energy without entropy= -0.134508143210E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.1091580E-03 (-0.1343855E-03) number of electron 1119.9999906 magnetization augmentation part 69.9400038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 2.1945 0.9411 0.9411 0.1257 0.3215 free energy = -0.134511639833E+04 energy without entropy= -0.134508110133E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1917360E-05 (-0.6012401E-05) number of electron 1119.9999906 magnetization augmentation part 69.9400038 magnetization free energy = -0.134511640025E+04 energy without entropy= -0.134508132023E+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 -40.1812 2 -40.0496 3 -39.8778 4 -39.8778 5 -44.3239 6 -44.3239 7 -42.9851 8 -42.9851 9 -42.9052 10 -42.9412 11 -41.4936 12 -41.4936 13 -39.9517 14 -39.9517 15 -42.8530 16 -42.8530 17 -94.9002 18 -94.9002 19 -94.8980 20 -94.8980 21 -99.5812 22 -99.5812 23 -99.1040 24 -99.1040 25 -96.5580 26 -96.5580 27 -98.3932 28 -98.3932 29 -96.2249 30 -96.2249 31 -98.2307 32 -98.2307 33 -74.7483 34 -74.7483 35 -74.7368 36 -74.7368 37 -74.6449 38 -74.6449 39 -74.7881 40 -74.7881 41 -74.8234 42 -74.8234 43 -74.6229 44 -74.6229 45 -74.0545 46 -74.0545 47 -74.0464 48 -74.0464 49 -76.2533 50 -75.9137 51 -75.9137 52 -76.0765 53 -76.0765 54 -78.6833 55 -78.6833 56 -79.0689 57 -79.0689 58 -78.9855 59 -78.9855 60 -79.2083 61 -79.2083 62 -78.7042 63 -78.7042 64 -78.7343 65 -78.7343 66 -79.4071 67 -79.4071 68 -78.5671 69 -78.5671 70 -79.3690 71 -80.3226 72 -80.3226 73 -79.3272 74 -79.3272 75 -79.4041 76 -79.4041 77 -80.0338 78 -80.0338 79 -79.2886 80 -75.7419 81 -75.7419 82 -77.8561 83 -77.8561 84 -76.0107 85 -76.0107 86 -77.9580 87 -77.9580 88 -76.0007 89 -76.0007 90 -77.9758 91 -77.9758 92 -76.2036 93 -76.2036 94 -78.1252 95 -78.1252 96 -75.8256 97 -75.8256 98 -78.0524 99 -78.0524 100 -75.8937 101 -75.8937 102 -77.9388 103 -77.9388 104 -76.3489 105 -76.3489 106 -77.7492 107 -77.7492 108 -75.7066 109 -75.7066 110 -77.4389 111 -77.4389 112 -76.6586 113 -78.5171 114 -79.0075 115 -78.2184 116 -76.2413 117 -76.5083 118 -77.5084 119 -77.5084 120 -80.1899 121 -80.1899 122 -77.6888 123 -77.6888 124 -76.3097 125 -76.3097 126 -78.2060 127 -78.2060 128 -76.7486 129 -76.7486 130 -78.8916 131 -78.8916 132 -77.2169 133 -77.2169 134 -80.5946 135 -80.5946 136 -77.8298 137 -77.8298 138 -79.6171 139 -77.8095 140 -77.2375 141 -40.0856 142 -40.2445 143 -39.4056 144 -39.4056 145 -39.3486 146 -39.3486 147 -39.6155 148 -39.6155 149 -39.2579 150 -39.2579 151 -43.3112 152 -43.1289 153 -43.2979 154 -43.2979 155 -43.5678 156 -43.5678 157 -43.1157 158 -43.1157 159 -42.9310 160 -42.9310 161 -43.0562 162 -43.0562 163 -43.1784 164 -43.1784 165 -43.5879 166 -43.5879 167 -42.8223 168 -42.8223 169 -43.1031 170 -43.1781 171 -40.5274 172 -41.6126 173 -40.5271 174 -42.5322 175 -42.5782 176 -40.7724 177 -39.8515 178 -40.3069 179 -42.9114 180 -42.5587 181 -40.1945 182 -40.4190 183 -40.8748 184 -40.8748 185 -43.1770 186 -43.1770 187 -40.6017 188 -40.6017 189 -40.8063 190 -40.8063 191 -43.2970 192 -43.2970 193 -41.4108 194 -41.4108 195 -39.9989 196 -39.9989 197 -41.1882 198 -41.1882 199 -39.9026 200 -39.9026 201 -41.8644 202 -41.8644 203 -40.4706 204 -40.4706 205 -42.4377 206 -42.4377 207 -40.5084 208 -40.5084 209 -42.1384 210 -42.1384 211 -40.8389 212 -40.8389 213 -43.8165 214 -43.8165 215 -41.2514 216 -41.2514 217 -40.0447 218 -40.0447 219 -44.0770 220 -44.0770 221 -41.5081 222 -41.5081 223 -42.8701 224 -40.9779 225 -40.9848 226 -43.4525 227 -41.4635 228 -40.9520 229 -41.0878 230 -39.9945 231 -39.8578 232 -39.8578 233 -40.1136 234 -38.1202 235 -37.5531 236 -37.1045 237 -40.5286 238 -37.9736 239 -37.0588 240 -37.0588 241 -40.6338 242 -40.6338 243 -37.6698 244 -37.6698 245 -98.6247 246 -98.3071 247 -98.1259 248 -98.1259 249 -96.1074 250 -98.1042 251 -96.4645 252 -95.5299 253 -97.4579 254 -96.3179 255 -95.5457 256 -95.5457 257 -98.1848 258 -98.1848 259 -95.9351 260 -95.9351 E-fermi : -0.6511 XC(G=0): -5.2884 alpha+bet : -4.4302 Fermi energy: -0.6510649513 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7887 2.00000 2 -33.3463 2.00000 3 -33.3462 2.00000 4 -33.2393 2.00000 5 -32.8284 2.00000 6 -32.7230 2.00000 7 -32.5959 2.00000 8 -32.5956 2.00000 9 -30.8388 2.00000 10 -30.7053 2.00000 11 -30.3960 2.00000 12 -30.3960 2.00000 13 -30.2777 2.00000 14 -29.8430 2.00000 15 -29.7934 2.00000 16 -29.7932 2.00000 17 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0.000000 0.013731 5.63797 8.02780 11.92759 -0.003439 0.000000 0.004512 6.43001 0.00000 14.92493 -0.010663 0.000000 -0.000711 0.44124 0.00000 0.95907 0.003283 0.000000 0.006179 8.98379 8.02780 10.42891 -0.000261 0.000000 -0.003772 1.55376 6.21928 14.09493 0.009184 0.003472 0.003123 1.55376 9.83632 14.09493 0.009184 -0.003472 0.003123 5.64407 5.89394 1.29396 -0.017502 -0.004808 -0.006966 5.64407 10.16166 1.29396 -0.017502 0.004808 -0.006966 4.41661 14.24377 11.43310 -0.000746 0.006065 -0.006219 4.41661 1.81183 11.43310 -0.000746 -0.006065 -0.006219 ----------------------------------------------------------------------------------- total drift: -0.147689 0.000000 0.056382 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9181295465 eV energy without entropy= -1366.8830495267 energy(sigma->0) = -1366.90058954 d Force = 0.1002379E-02[-0.128E-04, 0.202E-02] d Energy = 0.1005133E-02-0.275E-05 d Force = 0.4594378E+02[ 0.459E+02, 0.459E+02] d Ewald = 0.4594379E+02-0.171E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3883937E-02 (-0.7083477E-01) number of electron 1119.9999901 magnetization augmentation part 69.9473645 magnetization free energy = -0.134512028227E+04 energy without entropy= -0.134508663566E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2811299E-02 (-0.1784944E-02) number of electron 1119.9999901 magnetization augmentation part 69.8944652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3295 0.3295 free energy = -0.134512309357E+04 energy without entropy= -0.134508036280E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.4746315E-03 (-0.2997440E-03) number of electron 1119.9999901 magnetization augmentation part 69.9877189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5713 0.9998 0.1428 free energy = -0.134512356820E+04 energy without entropy= -0.134509916207E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1753593E-02 (-0.8695720E-04) number of electron 1119.9999901 magnetization augmentation part 69.9425335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5828 1.0965 0.5070 0.1447 free energy = -0.134512181461E+04 energy without entropy= -0.134508716707E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.5452393E-04 (-0.2747114E-03) number of electron 1119.9999901 magnetization augmentation part 69.9446462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8515 1.9612 0.9871 0.1442 0.3135 free energy = -0.134512176009E+04 energy without entropy= -0.134508757506E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.2307590E-04 (-0.3281033E-04) number of electron 1119.9999901 magnetization augmentation part 69.9446462 magnetization free energy = -0.134512173701E+04 energy without entropy= -0.134508577290E+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 -40.1754 2 -40.0439 3 -39.8706 4 -39.8706 5 -44.3258 6 -44.3258 7 -42.9850 8 -42.9850 9 -42.9075 10 -42.9413 11 -41.4916 12 -41.4916 13 -39.9436 14 -39.9436 15 -42.8537 16 -42.8537 17 -94.8964 18 -94.8964 19 -94.8970 20 -94.8970 21 -99.5809 22 -99.5809 23 -99.1049 24 -99.1049 25 -96.5546 26 -96.5546 27 -98.3936 28 -98.3936 29 -96.2190 30 -96.2190 31 -98.2312 32 -98.2312 33 -74.7450 34 -74.7450 35 -74.7270 36 -74.7270 37 -74.6350 38 -74.6350 39 -74.7803 40 -74.7803 41 -74.8184 42 -74.8184 43 -74.6173 44 -74.6173 45 -74.0608 46 -74.0608 47 -74.0534 48 -74.0534 49 -76.2503 50 -75.9091 51 -75.9091 52 -76.0715 53 -76.0715 54 -78.6809 55 -78.6809 56 -79.0686 57 -79.0686 58 -78.9873 59 -78.9873 60 -79.2071 61 -79.2071 62 -78.7044 63 -78.7044 64 -78.7362 65 -78.7362 66 -79.4090 67 -79.4090 68 -78.5723 69 -78.5723 70 -79.3706 71 -80.3280 72 -80.3280 73 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-43.1335 153 -43.3037 154 -43.3037 155 -43.5753 156 -43.5753 157 -43.1138 158 -43.1138 159 -42.9310 160 -42.9310 161 -43.0501 162 -43.0501 163 -43.1686 164 -43.1686 165 -43.5941 166 -43.5941 167 -42.8253 168 -42.8253 169 -43.0962 170 -43.1804 171 -40.5246 172 -41.6090 173 -40.5154 174 -42.5300 175 -42.5789 176 -40.7669 177 -39.8460 178 -40.2980 179 -42.9110 180 -42.5593 181 -40.1858 182 -40.4071 183 -40.8743 184 -40.8743 185 -43.1841 186 -43.1841 187 -40.6047 188 -40.6047 189 -40.8093 190 -40.8093 191 -43.2999 192 -43.2999 193 -41.4141 194 -41.4141 195 -39.9964 196 -39.9964 197 -41.1928 198 -41.1928 199 -39.8936 200 -39.8936 201 -41.8609 202 -41.8609 203 -40.4539 204 -40.4539 205 -42.4322 206 -42.4322 207 -40.5028 208 -40.5028 209 -42.1404 210 -42.1404 211 -40.8359 212 -40.8359 213 -43.8132 214 -43.8132 215 -41.2555 216 -41.2555 217 -40.0412 218 -40.0412 219 -44.0749 220 -44.0749 221 -41.5078 222 -41.5078 223 -42.8684 224 -40.9776 225 -40.9800 226 -43.4501 227 -41.4609 228 -40.9418 229 -41.0924 230 -39.9981 231 -39.8596 232 -39.8596 233 -40.1150 234 -38.1188 235 -37.5508 236 -37.1021 237 -40.5313 238 -37.9746 239 -37.0583 240 -37.0583 241 -40.6361 242 -40.6361 243 -37.6694 244 -37.6694 245 -98.6277 246 -98.3107 247 -98.1275 248 -98.1275 249 -96.1052 250 -98.1074 251 -96.4625 252 -95.5285 253 -97.4597 254 -96.3198 255 -95.5438 256 -95.5438 257 -98.1871 258 -98.1871 259 -95.9329 260 -95.9329 E-fermi : -0.6524 XC(G=0): -5.2851 alpha+bet : -4.4302 Fermi energy: -0.6524193522 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7931 2.00000 2 -33.3485 2.00000 3 -33.3484 2.00000 4 -33.2419 2.00000 5 -32.8299 2.00000 6 -32.7264 2.00000 7 -32.5976 2.00000 8 -32.5973 2.00000 9 -30.8375 2.00000 10 -30.7062 2.00000 11 -30.3956 2.00000 12 -30.3955 2.00000 13 -30.2755 2.00000 14 -29.8407 2.00000 15 -29.7927 2.00000 16 -29.7926 2.00000 17 -28.0079 2.00000 18 -28.0007 2.00000 19 -27.4421 2.00000 20 -27.4367 2.00000 21 -26.7703 2.00000 22 -26.7647 2.00000 23 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2.00000 266 -9.3682 2.00000 267 -9.3529 2.00000 268 -9.3312 2.00000 269 -9.2753 2.00000 270 -9.2230 2.00000 271 -9.2090 2.00000 272 -9.1809 2.00000 273 -9.1730 2.00000 274 -9.0414 2.00000 275 -8.9288 2.00000 276 -8.8658 2.00000 277 -8.8624 2.00000 278 -8.8562 2.00000 279 -8.8482 2.00000 280 -8.8338 2.00000 281 -8.7134 2.00000 282 -8.7068 2.00000 283 -8.6657 2.00000 284 -8.6004 2.00000 285 -8.5522 2.00000 286 -8.5479 2.00000 287 -8.5101 2.00000 288 -8.4931 2.00000 289 -8.4839 2.00000 290 -8.4386 2.00000 291 -8.4114 2.00000 292 -8.4039 2.00000 293 -8.3711 2.00000 294 -8.3264 2.00000 295 -8.2423 2.00000 296 -8.2397 2.00000 297 -8.1978 2.00000 298 -8.1469 2.00000 299 -8.1352 2.00000 300 -8.1223 2.00000 301 -8.0889 2.00000 302 -8.0529 2.00000 303 -7.9635 2.00000 304 -7.9573 2.00000 305 -7.9499 2.00000 306 -7.9310 2.00000 307 -7.9220 2.00000 308 -7.8961 2.00000 309 -7.8420 2.00000 310 -7.7762 2.00000 311 -7.7197 2.00000 312 -7.7025 2.00000 313 -7.6559 2.00000 314 -7.6465 2.00000 315 -7.6369 2.00000 316 -7.6355 2.00000 317 -7.5885 2.00000 318 -7.5798 2.00000 319 -7.5648 2.00000 320 -7.5388 2.00000 321 -7.5052 2.00000 322 -7.4948 2.00000 323 -7.4798 2.00000 324 -7.4665 2.00000 325 -7.4254 2.00000 326 -7.4196 2.00000 327 -7.4076 2.00000 328 -7.3959 2.00000 329 -7.3192 2.00000 330 -7.3125 2.00000 331 -7.3029 2.00000 332 -7.2825 2.00000 333 -7.2766 2.00000 334 -7.2191 2.00000 335 -7.1996 2.00000 336 -7.1711 2.00000 337 -7.1523 2.00000 338 -7.1293 2.00000 339 -7.1241 2.00000 340 -7.0927 2.00000 341 -7.0861 2.00000 342 -7.0834 2.00000 343 -7.0276 2.00000 344 -6.9620 2.00000 345 -6.9370 2.00000 346 -6.9050 2.00000 347 -6.9025 2.00000 348 -6.8928 2.00000 349 -6.8683 2.00000 350 -6.8361 2.00000 351 -6.8218 2.00000 352 -6.7483 2.00000 353 -6.7316 2.00000 354 -6.6913 2.00000 355 -6.6705 2.00000 356 -6.6354 2.00000 357 -6.6146 2.00000 358 -6.5951 2.00000 359 -6.5827 2.00000 360 -6.5705 2.00000 361 -6.5202 2.00000 362 -6.4964 2.00000 363 -6.4804 2.00000 364 -6.4447 2.00000 365 -6.4389 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0.008928 0.003531 0.000432 1.55386 9.83611 14.09522 0.008928 -0.003531 0.000432 5.64319 5.89438 1.29319 -0.015405 -0.004624 -0.005747 5.64319 10.16122 1.29319 -0.015405 0.004624 -0.005747 4.41664 14.24372 11.43284 -0.000804 0.005588 -0.004672 4.41664 1.81188 11.43284 -0.000804 -0.005588 -0.004672 ----------------------------------------------------------------------------------- total drift: -0.166497 0.000000 0.159436 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9214471362 eV energy without entropy= -1366.8854830308 energy(sigma->0) = -1366.90346508 d Force = 0.3283355E-02[ 0.253E-02, 0.404E-02] d Energy = 0.3317590E-02-0.342E-04 d Force = 0.3933742E+02[ 0.393E+02, 0.393E+02] d Ewald = 0.3933742E+02-0.480E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003318 1 .order -0.003283 -0.004041 -0.002525 (g-gl).g = 0.197E-01 g.g = 0.192E-01 gl.gl = 0.153E-01 g(Force) = 0.192E-01 g(Stress)= 0.000E+00 ortho =-0.461E-04 gamma = 1.28451 trial = 0.21132 opt step = 0.56335 (harmonic = 0.56335) maximal distance =0.01682775 next E = -1366.923516 (d E = -0.00539) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1374730E-02 (-0.1962755E+00) number of electron 1119.9999892 magnetization augmentation part 69.9503379 magnetization free energy = -0.134512313482E+04 energy without entropy= -0.134509035415E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.7210293E-02 (-0.4838594E-02) number of electron 1119.9999892 magnetization augmentation part 69.8676207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3507 0.3507 free energy = -0.134513034511E+04 energy without entropy= -0.134508429874E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.2048969E-02 (-0.8328593E-03) number of electron 1119.9999892 magnetization augmentation part 70.0128903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5834 1.0153 0.1514 free energy = -0.134513239408E+04 energy without entropy= -0.134511524756E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.4970362E-02 (-0.1941943E-03) number of electron 1119.9999893 magnetization augmentation part 69.9499703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6128 1.1178 0.5635 0.1569 free energy = -0.134512742372E+04 energy without entropy= -0.134509453160E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2138352E-03 (-0.6977772E-03) number of electron 1119.9999892 magnetization augmentation part 69.9486756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8633 1.9797 0.9838 0.1562 0.3333 free energy = -0.134512720988E+04 energy without entropy= -0.134509415625E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.2380303E-04 (-0.7308756E-04) number of electron 1119.9999892 magnetization augmentation part 69.9486756 magnetization free energy = -0.134512718608E+04 energy without entropy= -0.134508977588E+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 -40.1646 2 -40.0332 3 -39.8574 4 -39.8574 5 -44.3286 6 -44.3286 7 -42.9831 8 -42.9831 9 -42.9104 10 -42.9399 11 -41.4868 12 -41.4868 13 -39.9291 14 -39.9291 15 -42.8537 16 -42.8537 17 -94.8898 18 -94.8898 19 -94.8951 20 -94.8951 21 -99.5801 22 -99.5801 23 -99.1062 24 -99.1062 25 -96.5465 26 -96.5465 27 -98.3933 28 -98.3933 29 -96.2083 30 -96.2083 31 -98.2304 32 -98.2304 33 -74.7383 34 -74.7383 35 -74.7122 36 -74.7122 37 -74.6196 38 -74.6196 39 -74.7671 40 -74.7671 41 -74.8098 42 -74.8098 43 -74.6073 44 -74.6073 45 -74.0721 46 -74.0721 47 -74.0662 48 -74.0662 49 -76.2441 50 -75.9001 51 -75.9001 52 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-1366.8860993526 energy(sigma->0) = -1366.90480445 d Force = 0.1884431E-02[-0.438E-03, 0.421E-02] d Energy = 0.2062410E-02-0.178E-03 d Force = 0.6555948E+02[ 0.656E+02, 0.655E+02] d Ewald = 0.6555950E+02-0.215E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.2671767E-02 (-0.6172806E-01) number of electron 1119.9999887 magnetization augmentation part 69.9354622 magnetization free energy = -0.134512988165E+04 energy without entropy= -0.134509388741E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2255728E-02 (-0.1568181E-02) number of electron 1119.9999887 magnetization augmentation part 69.9751225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3915 0.3915 free energy = -0.134513213738E+04 energy without entropy= -0.134510444951E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6904606E-03 (-0.1202132E-03) number of electron 1119.9999887 magnetization augmentation part 69.8890960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5682 0.9976 0.1388 free energy = -0.134513282784E+04 energy without entropy= -0.134508927194E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.1607125E-02 (-0.3464187E-04) number of electron 1119.9999887 magnetization augmentation part 69.9474495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9541 1.7416 0.9867 0.1341 free energy = -0.134513122071E+04 energy without entropy= -0.134509771470E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.6566799E-04 (-0.8288415E-04) number of electron 1119.9999887 magnetization augmentation part 69.9474495 magnetization free energy = -0.134513128638E+04 energy without entropy= -0.134509549683E+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 -40.1639 2 -40.0313 3 -39.8568 4 -39.8568 5 -44.3267 6 -44.3267 7 -42.9823 8 -42.9823 9 -42.9108 10 -42.9372 11 -41.4842 12 -41.4842 13 -39.9292 14 -39.9292 15 -42.8522 16 -42.8522 17 -94.8982 18 -94.8982 19 -94.8948 20 -94.8948 21 -99.5769 22 -99.5769 23 -99.1025 24 -99.1025 25 -96.5471 26 -96.5471 27 -98.3926 28 -98.3926 29 -96.2056 30 -96.2056 31 -98.2287 32 -98.2287 33 -74.7366 34 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0.007134 7.46798 8.02780 4.93901 0.010933 0.000000 0.001486 2.74521 14.14601 3.71943 0.002580 0.001879 -0.010829 2.74521 1.90959 3.71943 0.002580 -0.001879 -0.010829 0.20663 0.00000 13.52629 -0.007340 0.000000 0.018176 6.50961 0.00000 1.89059 0.001784 0.000000 0.009747 5.63559 8.02780 11.92993 -0.001697 0.000000 -0.001088 6.42913 0.00000 14.92323 -0.016831 0.000000 0.003956 0.43579 0.00000 0.95797 0.007188 0.000000 0.007957 8.97986 8.02780 10.42848 0.002292 0.000000 -0.004451 1.55420 6.22007 14.09596 0.007999 0.002903 -0.005429 1.55420 9.83553 14.09596 0.007999 -0.002903 -0.005429 5.64084 5.89547 1.29119 -0.007545 -0.004271 0.001207 5.64084 10.16013 1.29119 -0.007545 0.004271 0.001207 4.41672 14.24363 11.43218 -0.000809 0.005091 -0.002161 4.41672 1.81197 11.43218 -0.000809 -0.005091 -0.002161 ----------------------------------------------------------------------------------- total drift: -0.246569 0.000000 0.119172 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9262348447 eV energy without entropy= -1366.8904452958 energy(sigma->0) = -1366.90834007 d Force = 0.2787343E-02[ 0.209E-02, 0.349E-02] d Energy = 0.2725299E-02 0.620E-04 d Force = 0.3441467E+02[ 0.344E+02, 0.344E+02] d Ewald = 0.3441466E+02 0.512E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002725 1 .order -0.002787 -0.003488 -0.002086 (g-gl).g = 0.266E-01 g.g = 0.266E-01 gl.gl = 0.192E-01 g(Force) = 0.266E-01 g(Stress)= 0.000E+00 ortho =-0.124E-02 gamma = 1.38621 trial = 0.13996 opt step = 0.34824 (harmonic = 0.34824) maximal distance =0.01555337 next E = -1366.927849 (d E = -0.00434) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1236086E-02 (-0.1370566E+00) number of electron 1119.9999877 magnetization augmentation part 69.9311011 magnetization free energy = -0.134513245680E+04 energy without entropy= -0.134509526909E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.6285443E-02 (-0.3564223E-02) number of electron 1119.9999877 magnetization augmentation part 70.0037519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3337 0.3337 free energy = -0.134513874224E+04 energy without entropy= -0.134511805444E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1049498E-02 (-0.2974654E-03) number of electron 1119.9999877 magnetization augmentation part 69.8791783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5692 0.9891 0.1493 free energy = -0.134513769274E+04 energy without entropy= -0.134509251073E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.2207776E-02 (-0.1756297E-03) number of electron 1119.9999877 magnetization augmentation part 69.9562211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7950 1.3367 0.9054 0.1428 free energy = -0.134513548497E+04 energy without entropy= -0.134510353771E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3374825E-04 (-0.3547598E-03) number of electron 1119.9999877 magnetization augmentation part 69.9389810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8486 1.8855 0.9935 0.1424 0.3729 free energy = -0.134513551872E+04 energy without entropy= -0.134509989964E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.1281951E-03 (-0.2743648E-03) number of electron 1119.9999877 magnetization augmentation part 69.9349652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9328 2.3062 0.9436 0.9436 0.1425 0.3282 free energy = -0.134513539052E+04 energy without entropy= -0.134509901788E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3544946E-04 (-0.2622702E-04) number of electron 1119.9999877 magnetization augmentation part 69.9349652 magnetization free energy = -0.134513535507E+04 energy without entropy= -0.134510041617E+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 -40.1644 2 -40.0303 3 -39.8579 4 -39.8579 5 -44.3242 6 -44.3242 7 -42.9823 8 -42.9823 9 -42.9130 10 -42.9337 11 -41.4809 12 -41.4809 13 -39.9314 14 -39.9314 15 -42.8511 16 -42.8511 17 -94.9022 18 -94.9022 19 -94.8992 20 -94.8992 21 -99.5737 22 -99.5737 23 -99.0991 24 -99.0991 25 -96.5483 26 -96.5483 27 -98.3931 28 -98.3931 29 -96.2034 30 -96.2034 31 -98.2273 32 -98.2273 33 -74.7412 34 -74.7412 35 -74.7183 36 -74.7183 37 -74.6514 38 -74.6514 39 -74.7796 40 -74.7796 41 -74.8123 42 -74.8123 43 -74.6136 44 -74.6136 45 -74.0718 46 -74.0718 47 -74.0659 48 -74.0659 49 -76.2472 50 -75.8996 51 -75.8996 52 -76.0610 53 -76.0610 54 -78.6752 55 -78.6752 56 -79.0626 57 -79.0626 58 -78.9902 59 -78.9902 60 -79.1913 61 -79.1913 62 -78.6944 63 -78.6944 64 -78.7278 65 -78.7278 66 -79.4092 67 -79.4092 68 -78.5777 69 -78.5777 70 -79.3674 71 -80.3365 72 -80.3365 73 -79.3229 74 -79.3229 75 -79.3832 76 -79.3832 77 -80.0431 78 -80.0431 79 -79.2859 80 -75.7215 81 -75.7215 82 -77.8494 83 -77.8494 84 -76.0130 85 -76.0130 86 -77.9529 87 -77.9529 88 -75.9904 89 -75.9904 90 -77.9670 91 -77.9670 92 -76.1861 93 -76.1861 94 -78.1351 95 -78.1351 96 -75.7917 97 -75.7917 98 -78.0502 99 -78.0502 100 -75.8739 101 -75.8739 102 -77.9270 103 -77.9270 104 -76.3310 105 -76.3310 106 -77.7515 107 -77.7515 108 -75.7008 109 -75.7008 110 -77.4438 111 -77.4438 112 -76.6386 113 -78.5066 114 -79.0159 115 -78.2116 116 -76.2270 117 -76.4974 118 -77.5086 119 -77.5086 120 -80.2039 121 -80.2039 122 -77.6930 123 -77.6930 124 -76.3002 125 -76.3002 126 -78.2023 127 -78.2023 128 -76.7295 129 -76.7295 130 -78.8790 131 -78.8790 132 -77.2024 133 -77.2024 134 -80.6025 135 -80.6025 136 -77.8271 137 -77.8271 138 -79.6174 139 -77.8123 140 -77.2258 141 -40.0823 142 -40.2355 143 -39.3964 144 -39.3964 145 -39.3214 146 -39.3214 147 -39.6055 148 -39.6055 149 -39.2491 150 -39.2491 151 -43.3123 152 -43.1470 153 -43.3001 154 -43.3001 155 -43.5813 156 -43.5813 157 -43.1059 158 -43.1059 159 -42.9168 160 -42.9168 161 -43.0212 162 -43.0212 163 -43.1388 164 -43.1388 165 -43.6066 166 -43.6066 167 -42.8443 168 -42.8443 169 -43.1030 170 -43.1531 171 -40.5144 172 -41.6055 173 -40.4794 174 -42.5155 175 -42.5960 176 -40.7366 177 -39.8288 178 -40.2980 179 -42.9074 180 -42.5533 181 -40.1731 182 -40.3820 183 -40.8782 184 -40.8782 185 -43.1941 186 -43.1941 187 -40.6109 188 -40.6109 189 -40.8240 190 -40.8240 191 -43.3114 192 -43.3114 193 -41.4180 194 -41.4180 195 -40.0002 196 -40.0002 197 -41.1941 198 -41.1941 199 -39.8813 200 -39.8813 201 -41.8459 202 -41.8459 203 -40.4111 204 -40.4111 205 -42.4054 206 -42.4054 207 -40.5016 208 -40.5016 209 -42.1394 210 -42.1394 211 -40.8193 212 -40.8193 213 -43.8005 214 -43.8005 215 -41.2536 216 -41.2536 217 -40.0267 218 -40.0267 219 -44.0782 220 -44.0782 221 -41.5029 222 -41.5029 223 -42.8850 224 -40.9805 225 -40.9749 226 -43.4616 227 -41.4526 228 -40.9229 229 -41.1033 230 -40.0024 231 -39.8618 232 -39.8618 233 -40.1107 234 -38.1179 235 -37.5397 236 -37.0917 237 -40.5336 238 -37.9744 239 -37.0578 240 -37.0578 241 -40.6370 242 -40.6370 243 -37.6669 244 -37.6669 245 -98.6267 246 -98.3183 247 -98.1272 248 -98.1272 249 -96.1004 250 -98.1077 251 -96.4520 252 -95.5271 253 -97.4571 254 -96.3238 255 -95.5375 256 -95.5375 257 -98.1907 258 -98.1907 259 -95.9264 260 -95.9264 E-fermi : -0.6572 XC(G=0): -5.2867 alpha+bet : -4.4302 Fermi energy: -0.6572414330 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8036 2.00000 2 -33.3495 2.00000 3 -33.3494 2.00000 4 -33.2440 2.00000 5 -32.8256 2.00000 6 -32.7305 2.00000 7 -32.5999 2.00000 8 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-5.8520 2.00000 401 -5.8474 2.00000 402 -5.8346 2.00000 403 -5.8151 2.00000 404 -5.8029 2.00000 405 -5.7765 2.00000 406 -5.7761 2.00000 407 -5.7736 2.00000 408 -5.7630 2.00000 409 -5.7584 2.00000 410 -5.7245 2.00000 411 -5.6835 2.00000 412 -5.6822 2.00000 413 -5.6378 2.00000 414 -5.6364 2.00000 415 -5.6283 2.00000 416 -5.6234 2.00000 417 -5.5634 2.00000 418 -5.5389 2.00000 419 -5.5242 2.00000 420 -5.5048 2.00000 421 -5.4465 2.00000 422 -5.4422 2.00000 423 -5.4343 2.00000 424 -5.2816 2.00000 425 -5.2501 2.00000 426 -5.2462 2.00000 427 -5.1911 2.00000 428 -5.1792 2.00000 429 -5.1700 2.00000 430 -5.1567 2.00000 431 -5.1557 2.00000 432 -5.1238 2.00000 433 -5.1233 2.00000 434 -5.1008 2.00000 435 -5.0877 2.00000 436 -5.0772 2.00000 437 -5.0536 2.00000 438 -5.0468 2.00000 439 -4.9852 2.00000 440 -4.9677 2.00000 441 -4.9661 2.00000 442 -4.9558 2.00000 443 -4.9470 2.00000 444 -4.9395 2.00000 445 -4.8777 2.00000 446 -4.8301 2.00000 447 -4.7441 2.00000 448 -4.7176 2.00000 449 -4.6930 2.00000 450 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0.013291 6.50789 0.00000 1.89129 0.004360 0.000000 0.007567 5.63466 8.02780 11.93083 0.000185 0.000000 -0.002541 6.42868 0.00000 14.92261 -0.018756 0.000000 0.006087 0.43375 0.00000 0.95760 0.007815 0.000000 0.009122 8.97837 8.02780 10.42828 0.003956 0.000000 -0.004028 1.55443 6.22040 14.09633 0.006200 0.001844 -0.009089 1.55443 9.83520 14.09633 0.006200 -0.001844 -0.009089 5.63952 5.89602 1.29010 -0.002362 -0.003608 0.006895 5.63952 10.15958 1.29010 -0.002362 0.003608 0.006895 4.41676 14.24361 11.43183 -0.001405 0.005386 -0.000808 4.41676 1.81199 11.43183 -0.001405 -0.005386 -0.000808 ----------------------------------------------------------------------------------- total drift: -0.243222 0.000000 0.081844 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9282381412 eV energy without entropy= -1366.8932992428 energy(sigma->0) = -1366.91076869 d Force = 0.1928146E-02[ 0.752E-03, 0.310E-02] d Energy = 0.2003297E-02-0.752E-04 d Force = 0.5123057E+02[ 0.512E+02, 0.512E+02] d Ewald = 0.5123056E+02 0.126E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.4468309E-03 (-0.1399449E-01) number of electron 1119.9999874 magnetization augmentation part 69.9381378 magnetization free energy = -0.134513583735E+04 energy without entropy= -0.134510000826E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7726230E-03 (-0.3658407E-03) number of electron 1119.9999874 magnetization augmentation part 69.9674818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2687 0.2687 free energy = -0.134513660997E+04 energy without entropy= -0.134510687349E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.2762581E-03 (-0.3253191E-04) number of electron 1119.9999874 magnetization augmentation part 69.9246076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5698 0.9971 0.1425 free energy = -0.134513633372E+04 energy without entropy= -0.134509799587E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1911464E-03 (-0.1015815E-04) number of electron 1119.9999874 magnetization augmentation part 69.9442972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8427 1.4295 0.9581 0.1403 free energy = -0.134513614257E+04 energy without entropy= -0.134510156853E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2546962E-04 (-0.4633863E-04) number of electron 1119.9999874 magnetization augmentation part 69.9442972 magnetization free energy = -0.134513616804E+04 energy without entropy= -0.134510092412E+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 -40.1644 2 -40.0292 3 -39.8576 4 -39.8576 5 -44.3241 6 -44.3241 7 -42.9825 8 -42.9825 9 -42.9139 10 -42.9329 11 -41.4799 12 -41.4799 13 -39.9316 14 -39.9316 15 -42.8510 16 -42.8510 17 -94.9041 18 -94.9041 19 -94.8983 20 -94.8983 21 -99.5731 22 -99.5731 23 -99.0984 24 -99.0984 25 -96.5487 26 -96.5487 27 -98.3932 28 -98.3932 29 -96.2026 30 -96.2026 31 -98.2269 32 -98.2269 33 -74.7393 34 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7.46468 8.02780 4.94079 0.013082 0.000000 -0.003318 2.74444 14.14538 3.71678 -0.000583 0.001109 -0.013376 2.74444 1.91022 3.71678 -0.000583 -0.001109 -0.013376 0.20611 0.00000 13.52736 -0.007167 0.000000 0.013528 6.50734 0.00000 1.89152 0.004030 0.000000 0.006805 5.63437 8.02780 11.93111 -0.000258 0.000000 -0.001064 6.42854 0.00000 14.92241 -0.019532 0.000000 0.006466 0.43310 0.00000 0.95748 0.007939 0.000000 0.008772 8.97789 8.02780 10.42821 0.002865 0.000000 -0.003716 1.55450 6.22051 14.09645 0.006065 0.002168 -0.008278 1.55450 9.83509 14.09645 0.006065 -0.002168 -0.008278 5.63910 5.89620 1.28976 -0.001920 -0.003080 0.007296 5.63910 10.15940 1.28976 -0.001920 0.003080 0.007296 4.41678 14.24360 11.43171 -0.001513 0.005191 -0.000880 4.41678 1.81200 11.43171 -0.001513 -0.005191 -0.000880 ----------------------------------------------------------------------------------- total drift: -0.184594 0.000000 0.110496 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9283866892 eV energy without entropy= -1366.8931427681 energy(sigma->0) = -1366.91076473 d Force = 0.1109019E-03[-0.183E-04, 0.240E-03] d Energy = 0.1485480E-03-0.376E-04 d Force = 0.1637046E+02[ 0.164E+02, 0.164E+02] d Ewald = 0.1637046E+02 0.133E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3358421E-02 (-0.4711827E-01) number of electron 1119.9999867 magnetization augmentation part 69.9437393 magnetization free energy = -0.134513950099E+04 energy without entropy= -0.134510405822E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1184552E-02 (-0.1271080E-02) number of electron 1119.9999867 magnetization augmentation part 69.9564363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8215 0.8215 free energy = -0.134514068554E+04 energy without entropy= -0.134510787974E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1634874E-02 (-0.2347553E-03) number of electron 1119.9999867 magnetization augmentation part 69.8905662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5795 1.0138 0.1452 free energy = -0.134514232042E+04 energy without entropy= -0.134509819785E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.1794805E-02 (-0.4802776E-04) number of electron 1119.9999867 magnetization augmentation part 69.9535676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6321 1.1509 0.6172 0.1281 free energy = -0.134514052561E+04 energy without entropy= -0.134510724049E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.1026383E-04 (-0.1676317E-03) number of electron 1119.9999867 magnetization augmentation part 69.9450201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8343 1.8937 0.9947 0.1280 0.3205 free energy = -0.134514053588E+04 energy without entropy= -0.134510545451E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.5263842E-04 (-0.7065264E-04) number of electron 1119.9999867 magnetization augmentation part 69.9450201 magnetization free energy = -0.134514048324E+04 energy without entropy= -0.134510552073E+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 -40.1629 2 -40.0325 3 -39.8605 4 -39.8605 5 -44.3236 6 -44.3236 7 -42.9872 8 -42.9872 9 -42.9160 10 -42.9341 11 -41.4785 12 -41.4785 13 -39.9317 14 -39.9317 15 -42.8509 16 -42.8509 17 -94.9019 18 -94.9019 19 -94.9005 20 -94.9005 21 -99.5748 22 -99.5748 23 -99.0987 24 -99.0987 25 -96.5490 26 -96.5490 27 -98.3929 28 -98.3929 29 -96.2037 30 -96.2037 31 -98.2277 32 -98.2277 33 -74.7456 34 -74.7456 35 -74.7178 36 -74.7178 37 -74.6575 38 -74.6575 39 -74.7764 40 -74.7764 41 -74.8162 42 -74.8162 43 -74.6205 44 -74.6205 45 -74.0693 46 -74.0693 47 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-0.000431 1.15035 3.09470 16.23180 -0.023878 -0.010505 -0.031920 1.15035 12.96090 16.23180 -0.023878 0.010505 -0.031920 4.91483 10.90185 9.42087 0.005246 -0.007938 0.003383 4.91483 5.15375 9.42087 0.005246 0.007938 0.003383 7.31025 5.44547 14.50904 0.009133 0.002231 0.044161 7.31025 10.61013 14.50904 0.009133 -0.002231 0.044161 8.28677 13.33140 11.32821 0.004625 -0.003729 0.006357 8.28677 2.72420 11.32821 0.004625 0.003729 0.006357 2.73873 2.71640 14.42126 -0.014555 0.012691 0.027824 2.73873 13.33920 14.42126 -0.014555 -0.012691 0.027824 3.32545 10.68493 11.25627 -0.015651 -0.008928 -0.021899 3.32545 5.37067 11.25627 -0.015651 0.008928 -0.021899 0.44449 0.00000 16.96198 -0.014303 0.000000 0.003197 5.46633 8.02780 8.83929 0.003668 0.000000 -0.002756 6.56165 0.00000 7.20731 0.012110 0.000000 0.022054 0.77725 0.00000 8.64674 0.027572 0.000000 0.044559 5.24691 8.02780 17.25935 0.005916 0.000000 -0.018415 9.01992 8.02780 18.88011 0.007897 0.000000 -0.017789 6.33120 2.74948 13.58605 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6.33918 5.02227 11.91529 -0.005583 0.008264 -0.000871 5.43210 0.00000 4.70139 0.009372 0.000000 0.053850 1.69092 0.00000 10.98494 0.008757 0.000000 -0.003254 4.29062 8.02780 14.71165 -0.005779 0.000000 -0.006067 4.21115 0.00000 19.75851 0.012649 0.000000 -0.011871 5.08943 0.00000 18.46625 0.020844 0.000000 0.006148 3.20698 5.37789 19.17744 -0.005342 0.013526 0.006542 3.20698 10.67771 19.17744 -0.005342 -0.013526 0.006542 4.68876 6.05466 19.26905 -0.014185 -0.022137 -0.028604 4.68876 10.00094 19.26905 -0.014185 0.022137 -0.028604 8.08272 2.60308 19.11324 0.025304 -0.008527 0.030772 8.08272 13.45252 19.11324 0.025304 0.008527 0.030772 9.53727 1.87857 18.98211 0.000700 -0.011081 0.012754 9.53727 14.17703 18.98211 0.000700 0.011081 0.012754 1.51721 8.02780 6.05849 0.007478 0.000000 -0.001979 0.82453 8.02780 7.46149 -0.009754 0.000000 0.011050 6.90998 10.43093 2.71019 0.000058 0.012383 0.006936 6.90998 5.62467 2.71019 0.000058 -0.012383 0.006936 7.73088 9.82146 3.96615 0.008435 -0.003450 0.008135 7.73088 6.23414 3.96615 0.008435 0.003450 0.008135 2.59318 13.64992 6.37949 -0.009979 -0.003959 0.001721 2.59318 2.40568 6.37949 -0.009979 0.003959 0.001721 1.23716 14.32537 6.82512 0.008815 -0.005787 0.005814 1.23716 1.73023 6.82512 0.008815 0.005787 0.005814 7.98651 10.49030 7.22355 -0.014780 -0.011057 0.014857 7.98651 5.56530 7.22355 -0.014780 0.011057 0.014857 6.78393 9.68346 6.60341 -0.006818 0.017368 0.031598 6.78393 6.37214 6.60341 -0.006818 -0.017368 0.031598 0.74065 10.07035 3.88199 -0.011295 -0.017416 -0.006741 0.74065 5.98525 3.88199 -0.011295 0.017416 -0.006741 1.27854 11.20438 4.82481 0.015523 0.017091 0.033278 1.27854 4.85122 4.82481 0.015523 -0.017091 0.033278 2.50274 8.02780 1.62260 -0.026226 0.000000 0.018222 3.79352 8.02780 0.70361 -0.033567 0.000000 -0.002300 0.30272 0.00000 15.99907 0.000474 0.000000 0.008908 5.48958 8.02780 9.83632 0.011018 0.000000 0.007942 9.17350 0.00000 17.38932 0.020906 0.000000 -0.001709 6.39931 8.02780 8.57217 -0.004263 0.000000 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-0.004405 0.002943 -0.009611 8.92965 6.11498 11.60773 -0.004405 -0.002943 -0.009611 1.25032 5.94610 16.32366 -0.003605 0.014173 -0.010073 1.25032 10.10950 16.32366 -0.003605 -0.014173 -0.010073 4.74093 13.86615 9.47126 -0.008769 0.006096 -0.005439 4.74093 2.18945 9.47126 -0.008769 -0.006096 -0.005439 9.54029 6.39628 17.04861 0.013347 -0.002173 -0.023610 9.54029 9.65932 17.04861 0.013347 0.002173 -0.023610 6.09689 14.26845 8.84031 -0.001932 -0.001309 0.002980 6.09689 1.78715 8.84031 -0.001932 0.001309 0.002980 6.77965 2.22427 17.04920 0.009716 0.009545 0.032955 6.77965 13.83133 17.04920 0.009716 -0.009545 0.032955 9.39486 10.04706 9.17510 0.011768 -0.018367 -0.010273 9.39486 6.00854 9.17510 0.011768 0.018367 -0.010273 5.39246 1.60574 16.61718 0.044839 0.012697 -0.008730 5.39246 14.44986 16.61718 0.044839 -0.012697 -0.008730 1.26201 9.76726 8.73495 0.013846 -0.005716 0.001785 1.26201 6.28834 8.73495 0.013846 0.005716 0.001785 9.28830 2.04396 13.88822 0.005568 0.009930 0.003184 9.28830 14.01164 13.88822 0.005568 -0.009930 0.003184 7.15230 2.19443 1.68687 -0.000907 0.027914 0.001063 7.15230 13.86117 1.68687 -0.000907 -0.027914 0.001063 6.20781 10.05293 11.96430 -0.000948 -0.004357 0.000613 6.20781 6.00267 11.96430 -0.000948 0.004357 0.000613 0.10998 3.20029 14.86609 -0.015132 0.000899 0.003039 0.10998 12.85531 14.86609 -0.015132 -0.000899 0.003039 6.75330 3.73339 1.38516 0.014793 -0.013057 -0.002756 6.75330 12.32221 1.38516 0.014793 0.013057 -0.002756 5.98716 11.28290 11.03748 0.002866 0.001950 -0.008019 5.98716 4.77270 11.03748 0.002866 -0.001950 -0.008019 5.78755 0.00000 3.76539 -0.018579 0.000000 -0.007485 1.22355 0.00000 11.87270 0.000603 0.000000 -0.006571 4.66873 8.02780 13.80153 0.002149 0.000000 -0.008337 4.45729 0.00000 4.61751 -0.013430 0.000000 -0.011438 2.66337 0.00000 11.11563 -0.003361 0.000000 -0.006424 3.31370 8.02780 14.62985 -0.004418 0.000000 0.004190 7.99854 8.02780 1.59386 0.013111 0.000000 -0.013374 4.49230 8.02780 4.05584 -0.004412 0.000000 -0.004707 5.56032 13.12243 4.34603 0.001403 0.004101 -0.007373 5.56032 2.93317 4.34603 0.001403 -0.004101 -0.007373 0.02720 0.00000 4.08750 -0.009129 0.000000 -0.002086 7.09162 0.00000 11.85352 0.001760 0.000000 0.009188 8.43889 8.02780 14.26499 -0.000736 0.000000 -0.009528 3.40313 0.00000 14.12780 0.001692 0.000000 -0.014494 3.43890 0.00000 1.27904 -0.010655 0.000000 0.005914 2.38576 8.02780 11.71229 -0.000427 0.000000 -0.012891 4.43495 4.99303 14.21377 -0.003707 -0.006975 0.019431 4.43495 11.06257 14.21377 -0.003707 0.006975 0.019431 2.77170 5.05363 1.98890 -0.005287 -0.005632 0.008757 2.77170 11.00197 1.98890 -0.005287 0.005632 0.008757 1.63977 12.86349 12.02454 -0.006151 0.003702 0.003169 1.63977 3.19211 12.02454 -0.006151 -0.003702 0.003169 1.24811 8.02780 3.34190 -0.001968 0.000000 0.010751 7.46346 8.02780 4.94147 0.014692 0.000000 -0.006112 2.74413 14.14513 3.71558 -0.002539 0.000900 -0.013393 2.74413 1.91047 3.71558 -0.002539 -0.000900 -0.013393 0.20583 0.00000 13.52792 -0.006712 0.000000 0.010430 6.50646 0.00000 1.89195 0.003365 0.000000 0.007003 5.63387 8.02780 11.93158 0.000930 0.000000 -0.002066 6.42812 0.00000 14.92214 -0.020766 0.000000 0.006625 0.43209 0.00000 0.95737 0.008607 0.000000 0.009281 8.97712 8.02780 10.42807 0.003635 0.000000 -0.004631 1.55468 6.22070 14.09657 0.004043 0.001382 -0.010590 1.55468 9.83490 14.09657 0.004043 -0.001382 -0.010590 5.63837 5.89647 1.28925 0.000516 -0.003224 0.009790 5.63837 10.15913 1.28925 0.000516 0.003224 0.009790 4.41678 14.24364 11.43152 -0.002108 0.005063 -0.002137 4.41678 1.81196 11.43152 -0.002108 -0.005063 -0.002137 ----------------------------------------------------------------------------------- total drift: -0.148427 0.000000 0.145110 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9313112027 eV energy without entropy= -1366.8963486962 energy(sigma->0) = -1366.91382995 d Force = 0.2966617E-02[ 0.221E-02, 0.373E-02] d Energy = 0.2924513E-02 0.421E-04 d Force = 0.2667968E+02[ 0.267E+02, 0.267E+02] d Ewald = 0.2667968E+02 0.234E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002925 1 .order -0.002967 -0.003726 -0.002207 (g-gl).g = 0.152E-01 g.g = 0.193E-01 gl.gl = 0.266E-01 g(Force) = 0.193E-01 g(Stress)= 0.000E+00 ortho =-0.275E-03 gamma = 0.57033 trial = 0.19493 opt step = 0.47821 (harmonic = 0.47821) maximal distance =0.01318040 next E = -1366.932957 (d E = -0.00457) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1448170E-02 (-0.9967180E-01) number of electron 1119.9999858 magnetization augmentation part 69.9488113 magnetization free energy = -0.134514198405E+04 energy without entropy= -0.134510662595E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2377899E-02 (-0.2684472E-02) number of electron 1119.9999858 magnetization augmentation part 69.9572403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9344 0.9344 free energy = -0.134514436195E+04 energy without entropy= -0.134511079150E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.1186581E-02 (-0.6614805E-03) number of electron 1119.9999858 magnetization augmentation part 69.9048759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6101 1.0315 0.1887 free energy = -0.134514554853E+04 energy without entropy= -0.134510278024E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.1202189E-02 (-0.1921746E-03) number of electron 1119.9999858 magnetization augmentation part 69.9689754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6279 1.1562 0.5935 0.1340 free energy = -0.134514434634E+04 energy without entropy= -0.134511342694E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1492497E-03 (-0.2512714E-03) number of electron 1119.9999858 magnetization augmentation part 69.9455509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8394 1.9373 0.9931 0.2958 0.1314 free energy = -0.134514419709E+04 energy without entropy= -0.134510836388E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1351548E-03 (-0.1589485E-03) number of electron 1119.9999858 magnetization augmentation part 69.9514191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9246 2.2189 0.9905 0.9905 0.2918 0.1312 free energy = -0.134514406193E+04 energy without entropy= -0.134510935046E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4683505E-05 (-0.8354696E-05) number of electron 1119.9999858 magnetization augmentation part 69.9514191 magnetization free energy = -0.134514406662E+04 energy without entropy= -0.134510889003E+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 -40.1591 2 -40.0380 3 -39.8647 4 -39.8647 5 -44.3235 6 -44.3235 7 -42.9955 8 -42.9955 9 -42.9196 10 -42.9373 11 -41.4765 12 -41.4765 13 -39.9309 14 -39.9309 15 -42.8513 16 -42.8513 17 -94.8996 18 -94.8996 19 -94.9030 20 -94.9030 21 -99.5774 22 -99.5774 23 -99.0999 24 -99.0999 25 -96.5486 26 -96.5486 27 -98.3930 28 -98.3930 29 -96.2051 30 -96.2051 31 -98.2302 32 -98.2302 33 -74.7490 34 -74.7490 35 -74.7186 36 -74.7186 37 -74.6572 38 -74.6572 39 -74.7688 40 -74.7688 41 -74.8225 42 -74.8225 43 -74.6293 44 -74.6293 45 -74.0659 46 -74.0659 47 -74.0526 48 -74.0526 49 -76.2569 50 -75.8999 51 -75.8999 52 -76.0614 53 -76.0614 54 -78.6832 55 -78.6832 56 -79.0722 57 -79.0722 58 -78.9771 59 -78.9771 60 -79.2048 61 -79.2048 62 -78.7008 63 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0.00000 0.00000 0.00000 0.00000 vdW -23.60245 -26.58049 -22.71012 -0.00000 -0.00000 0.76651 ------------------------------------------------------------------------------------- Total -2.13231 -7.59346 -9.22315 0.00000 0.00000 0.59925 in kB -0.64233 -2.28745 -2.77837 0.00000 0.00000 0.18052 external pressure = -1.90 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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8.02780 11.93226 0.003272 0.000000 -0.002448 6.42750 0.00000 14.92174 -0.022431 0.000000 0.007163 0.43062 0.00000 0.95720 0.009602 0.000000 0.009593 8.97600 8.02780 10.42787 0.004699 0.000000 -0.005069 1.55494 6.22098 14.09674 0.000021 -0.000029 -0.013113 1.55494 9.83462 14.09674 0.000021 0.000029 -0.013113 5.63732 5.89685 1.28851 0.003369 -0.003020 0.012465 5.63732 10.15875 1.28851 0.003369 0.003020 0.012465 4.41679 14.24370 11.43123 -0.003195 0.004507 -0.003325 4.41679 1.81190 11.43123 -0.003195 -0.004507 -0.003325 ----------------------------------------------------------------------------------- total drift: -0.092946 0.000000 0.212020 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9328600727 eV energy without entropy= -1366.8976834879 energy(sigma->0) = -1366.91527178 d Force = 0.1577702E-02[-0.523E-04, 0.321E-02] d Energy = 0.1548870E-02 0.288E-04 d Force = 0.3877583E+02[ 0.388E+02, 0.388E+02] d Ewald = 0.3877581E+02 0.191E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.4440386E-02 (-0.6826389E-01) number of electron 1119.9999852 magnetization augmentation part 69.9585735 magnetization free energy = -0.134514850232E+04 energy without entropy= -0.134511495083E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2942535E-02 (-0.1782496E-02) number of electron 1119.9999853 magnetization augmentation part 69.9011709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3516 0.3516 free energy = -0.134515144485E+04 energy without entropy= -0.134510817488E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.9091005E-03 (-0.2003248E-03) number of electron 1119.9999852 magnetization augmentation part 70.0047171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5788 1.0118 0.1459 free energy = -0.134515235395E+04 energy without entropy= -0.134512986491E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2429633E-02 (-0.8523090E-04) number of electron 1119.9999852 magnetization augmentation part 69.9567913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7389 1.2514 0.8164 0.1488 free energy = -0.134514992432E+04 energy without entropy= -0.134511607953E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.1027938E-03 (-0.3280385E-03) number of electron 1119.9999853 magnetization augmentation part 69.9503562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8718 2.0557 0.9631 0.1492 0.3194 free energy = -0.134515002711E+04 energy without entropy= -0.134511497503E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1152969E-03 (-0.1376208E-03) number of electron 1119.9999852 magnetization augmentation part 69.9460976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9061 2.2609 0.8972 0.8972 0.1489 0.3262 free energy = -0.134514991182E+04 energy without entropy= -0.134511399020E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1412765E-04 (-0.5983651E-05) number of electron 1119.9999852 magnetization augmentation part 69.9460976 magnetization free energy = -0.134514989769E+04 energy without entropy= -0.134511483265E+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 -40.1548 2 -40.0339 3 -39.8632 4 -39.8632 5 -44.3241 6 -44.3241 7 -42.9947 8 -42.9947 9 -42.9190 10 -42.9362 11 -41.4760 12 -41.4760 13 -39.9265 14 -39.9265 15 -42.8523 16 -42.8523 17 -94.8990 18 -94.8990 19 -94.8977 20 -94.8977 21 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-0.015172 0.001930 -0.013380 0.44407 0.00000 16.96312 0.034570 0.000000 -0.034146 5.46669 8.02780 8.83928 -0.014080 0.000000 -0.021615 6.56158 0.00000 7.20788 0.006188 0.000000 -0.025141 0.77720 0.00000 8.64677 0.008769 0.000000 -0.007488 5.24756 8.02780 17.25869 0.013664 0.000000 0.009222 9.02020 8.02780 18.88004 -0.053734 0.000000 -0.006046 6.33117 2.75007 13.58562 -0.005722 -0.014073 0.014892 6.33117 13.30553 13.58562 -0.005722 0.014073 0.014892 0.60386 2.93334 1.96149 0.020639 0.010754 0.021301 0.60386 13.12226 1.96149 0.020639 -0.010754 0.021301 9.19363 10.72538 12.14118 0.011660 -0.007494 -0.004305 9.19363 5.33022 12.14118 0.011660 0.007494 -0.004305 0.82766 5.99649 17.20812 0.042951 0.007105 -0.012589 0.82766 10.05911 17.20812 0.042951 -0.007105 -0.012589 5.23529 13.84592 8.59522 -0.024682 -0.018618 0.031918 5.23529 2.20968 8.59522 -0.024682 0.018618 0.031918 5.84491 2.14030 17.30013 -0.041513 0.020430 0.027547 5.84491 13.91530 17.30013 -0.041513 -0.020430 0.027547 0.42950 10.23594 8.45058 0.040953 0.006042 -0.004644 0.42950 5.81966 8.45058 0.040953 -0.006042 -0.004644 9.25040 3.02488 13.98946 0.008096 0.006465 -0.003663 9.25040 13.03072 13.98946 0.008096 -0.006465 -0.003663 7.30185 3.14103 1.94561 0.012003 0.033282 0.047757 7.30185 12.91457 1.94561 0.012003 -0.033282 0.047757 6.33901 11.03368 11.91570 -0.007861 -0.027782 -0.005377 6.33901 5.02192 11.91570 -0.007861 0.027782 -0.005377 5.42915 0.00000 4.70246 -0.000087 0.000000 0.058005 1.69115 0.00000 10.98469 -0.012427 0.000000 0.008244 4.28859 8.02780 14.71184 0.024309 0.000000 0.011551 4.21104 0.00000 19.75856 0.007664 0.000000 -0.012335 5.08732 0.00000 18.46552 0.023857 0.000000 0.000485 3.20632 5.37851 19.17681 0.005596 0.014243 -0.004106 3.20632 10.67709 19.17681 0.005596 -0.014243 -0.004106 4.68763 6.05384 19.26965 0.014498 -0.002835 -0.008343 4.68763 10.00176 19.26965 0.014498 0.002835 -0.008343 8.08629 2.60409 19.11795 0.014973 -0.004686 0.029074 8.08629 13.45151 19.11795 0.014973 0.004686 0.029074 9.53949 1.88009 18.98223 -0.014889 -0.006539 -0.008445 9.53949 14.17551 18.98223 -0.014889 0.006539 -0.008445 1.51962 8.02780 6.05759 0.004905 0.000000 -0.007814 0.82493 8.02780 7.46055 0.041037 0.000000 -0.016463 6.91000 10.42896 2.70885 -0.000900 0.011489 0.005950 6.91000 5.62664 2.70885 -0.000900 -0.011489 0.005950 7.73004 9.81957 3.96587 0.008976 0.007162 -0.004970 7.73004 6.23603 3.96587 0.008976 -0.007162 -0.004970 2.59223 13.64817 6.37929 -0.003084 -0.006003 -0.010448 2.59223 2.40743 6.37929 -0.003084 0.006003 -0.010448 1.23717 14.32479 6.82436 -0.010219 0.004230 -0.004332 1.23717 1.73081 6.82436 -0.010219 -0.004230 -0.004332 7.98899 10.49301 7.23074 0.026312 -0.006513 0.011777 7.98899 5.56259 7.23074 0.026312 0.006513 0.011777 6.79337 9.68526 6.60181 -0.017171 -0.012087 0.003291 6.79337 6.37034 6.60181 -0.017171 0.012087 0.003291 0.74090 10.07070 3.88289 -0.008750 -0.013242 -0.003383 0.74090 5.98490 3.88289 -0.008750 0.013242 -0.003383 1.27695 11.20626 4.82627 0.017010 0.009824 0.026823 1.27695 4.84934 4.82627 0.017010 -0.009824 0.026823 2.49920 8.02780 1.62055 -0.018787 0.000000 0.015092 3.79085 8.02780 0.70347 0.045702 0.000000 0.002167 0.30468 0.00000 15.99987 0.002518 0.000000 0.004406 5.49030 8.02780 9.83573 0.013136 0.000000 0.025681 9.17285 0.00000 17.38705 -0.033431 0.000000 0.033119 6.39905 8.02780 8.57062 0.003393 0.000000 -0.003341 6.25006 0.00000 6.27366 0.014770 0.000000 0.002288 1.09391 0.00000 9.62778 -0.008292 0.000000 -0.000437 4.96084 8.02780 16.31963 -0.008652 0.000000 -0.016705 9.06105 8.02780 19.85086 0.011011 0.000000 0.002328 5.74909 0.00000 7.74506 -0.003683 0.000000 0.001656 1.60159 0.00000 8.13755 -0.013482 0.000000 -0.001530 4.44401 8.02780 17.80346 -0.006505 0.000000 -0.003541 0.33110 8.02780 18.55080 0.048024 0.000000 0.000403 5.65344 2.49525 12.90256 -0.009909 -0.006335 -0.004751 5.65344 13.56035 12.90256 -0.009909 0.006335 -0.004751 1.35776 2.58326 2.54415 -0.000794 0.021946 -0.002363 1.35776 13.47234 2.54415 -0.000794 -0.021946 -0.002363 0.28384 10.38684 12.80433 -0.020456 0.007183 0.001729 0.28384 5.66876 12.80433 -0.020456 -0.007183 0.001729 6.43544 1.95284 14.17125 0.000346 0.012830 -0.019049 6.43544 14.10276 14.17125 0.000346 -0.012830 -0.019049 0.35784 2.12243 1.43157 -0.003646 -0.008880 -0.017991 0.35784 13.93317 1.43157 -0.003646 0.008880 -0.017991 8.92778 9.94217 11.60733 -0.003836 0.001635 -0.009243 8.92778 6.11343 11.60733 -0.003836 -0.001635 -0.009243 1.25103 5.94855 16.32419 -0.006324 0.009056 0.000389 1.25103 10.10705 16.32419 -0.006324 -0.009056 0.000389 4.73913 13.86505 9.47023 0.010221 0.008761 -0.031485 4.73913 2.19055 9.47023 0.010221 -0.008761 -0.031485 9.54029 6.39572 17.04773 -0.014739 0.012045 -0.022871 9.54029 9.65988 17.04773 -0.014739 -0.012045 -0.022871 6.09638 14.26841 8.84187 0.016206 0.006297 0.006030 6.09638 1.78719 8.84187 0.016206 -0.006297 0.006030 6.78503 2.23086 17.05996 0.093491 0.014416 0.010355 6.78503 13.82474 17.05996 0.093491 -0.014416 0.010355 9.39877 10.03950 9.17608 -0.008758 -0.021154 0.009681 9.39877 6.01610 9.17608 -0.008758 0.021154 0.009681 5.40707 1.60664 16.61174 0.045477 0.008883 -0.013474 5.40707 14.44896 16.61174 0.045477 -0.008883 -0.013474 1.26619 9.76661 8.73301 -0.015763 0.015065 -0.009940 1.26619 6.28899 8.73301 -0.015763 -0.015065 -0.009940 9.28879 2.04368 13.88832 0.006807 0.008252 0.007017 9.28879 14.01192 13.88832 0.006807 -0.008252 0.007017 7.15130 2.19725 1.68757 -0.014360 -0.064537 -0.022608 7.15130 13.85835 1.68757 -0.014360 0.064537 -0.022608 6.20744 10.05284 11.96562 0.000442 0.014839 -0.001638 6.20744 6.00276 11.96562 0.000442 -0.014839 -0.001638 0.11010 3.20119 14.86640 -0.020407 -0.005947 -0.005355 0.11010 12.85441 14.86640 -0.020407 0.005947 -0.005355 6.74963 3.73230 1.38589 -0.003866 0.015958 -0.023995 6.74963 12.32330 1.38589 -0.003866 -0.015958 -0.023995 5.98776 11.28232 11.03717 0.005236 0.000455 -0.001653 5.98776 4.77328 11.03717 0.005236 -0.000455 -0.001653 5.78384 0.00000 3.76642 -0.010826 0.000000 -0.017053 1.22301 0.00000 11.87212 0.004495 0.000000 -0.011026 4.66626 8.02780 13.80191 0.005625 0.000000 -0.020263 4.45455 0.00000 4.61847 -0.023523 0.000000 -0.009305 2.66329 0.00000 11.11677 0.001551 0.000000 -0.008531 3.31251 8.02780 14.63092 -0.044622 0.000000 -0.000254 8.00054 8.02780 1.58948 0.005147 0.000000 -0.012333 4.49138 8.02780 4.05367 -0.008272 0.000000 -0.000297 5.55847 13.12328 4.34625 0.004644 0.008640 -0.007418 5.55847 2.93232 4.34625 0.004644 -0.008640 -0.007418 0.02509 0.00000 4.08618 -0.008268 0.000000 -0.003203 7.09155 0.00000 11.85256 0.001759 0.000000 0.008939 8.43845 8.02780 14.26639 0.003573 0.000000 -0.014050 3.40126 0.00000 14.12886 0.004108 0.000000 -0.020871 3.43697 0.00000 1.27642 -0.013249 0.000000 0.003714 2.38562 8.02780 11.71190 -0.000583 0.000000 -0.012587 4.43494 4.99265 14.21472 -0.003412 -0.006345 0.020823 4.43494 11.06295 14.21472 -0.003412 0.006345 0.020823 2.77107 5.05144 1.98931 -0.004433 -0.003837 0.006953 2.77107 11.00416 1.98931 -0.004433 0.003837 0.006953 1.64048 12.86230 12.02503 -0.006298 0.005005 0.003403 1.64048 3.19330 12.02503 -0.006298 -0.005005 0.003403 1.24633 8.02780 3.34093 -0.000712 0.000000 0.010991 7.46046 8.02780 4.94318 0.016854 0.000000 -0.007807 2.74324 14.14450 3.71229 -0.005933 0.000877 -0.012515 2.74324 1.91110 3.71229 -0.005933 -0.000877 -0.012515 0.20505 0.00000 13.52946 -0.004433 0.000000 0.003147 6.50418 0.00000 1.89318 0.001385 0.000000 0.009053 5.63260 8.02780 11.93278 0.004697 0.000000 -0.004870 6.42676 0.00000 14.92150 -0.023352 0.000000 0.007647 0.42954 0.00000 0.95717 0.010236 0.000000 0.009683 8.97515 8.02780 10.42765 0.005781 0.000000 -0.006808 1.55516 6.22121 14.09674 -0.002425 -0.000865 -0.015932 1.55516 9.83439 14.09674 -0.002425 0.000865 -0.015932 5.63651 5.89713 1.28805 0.004058 -0.003262 0.013168 5.63651 10.15847 1.28805 0.004058 0.003262 0.013168 4.41677 14.24380 11.43096 -0.003247 0.003825 -0.001839 4.41677 1.81180 11.43096 -0.003247 -0.003825 -0.001839 ----------------------------------------------------------------------------------- total drift: -0.089395 0.000000 0.200318 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9363344462 eV energy without entropy= -1366.9012694090 energy(sigma->0) = -1366.91880193 d Force = 0.3445960E-02[ 0.271E-02, 0.418E-02] d Energy = 0.3474373E-02-0.284E-04 d Force = 0.2838749E+02[ 0.284E+02, 0.284E+02] d Ewald = 0.2838749E+02 0.390E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003474 1 .order -0.003446 -0.004185 -0.002707 (g-gl).g = 0.194E-01 g.g = 0.187E-01 gl.gl = 0.193E-01 g(Force) = 0.187E-01 g(Stress)= 0.000E+00 ortho =-0.185E-03 gamma = 1.00669 trial = 0.22619 opt step = 0.64070 (harmonic = 0.64070) maximal distance =0.01928015 next E = -1366.938787 (d E = -0.00593) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1976076E-02 (-0.2292977E+00) number of electron 1119.9999843 magnetization augmentation part 69.9676895 magnetization free energy = -0.134515188789E+04 energy without entropy= -0.134511972619E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.9958507E-02 (-0.5946762E-02) number of electron 1119.9999843 magnetization augmentation part 69.8592148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3391 0.3391 free energy = -0.134516184640E+04 energy without entropy= -0.134511359434E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2128881E-02 (-0.6601833E-03) number of electron 1119.9999843 magnetization augmentation part 70.0366680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5861 1.0172 0.1549 free energy = -0.134516397528E+04 energy without entropy= -0.134515021097E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.7091270E-02 (-0.2251214E-03) number of electron 1119.9999843 magnetization augmentation part 69.9747981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8138 1.3843 0.8956 0.1615 free energy = -0.134515688401E+04 energy without entropy= -0.134512652706E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.8865172E-06 (-0.8006258E-03) number of electron 1119.9999843 magnetization augmentation part 69.9445409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8994 2.1176 0.9719 0.1627 0.3454 free energy = -0.134515688312E+04 energy without entropy= -0.134512044011E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1464154E-03 (-0.4811181E-03) number of electron 1119.9999843 magnetization augmentation part 69.9349745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9089 2.2221 0.9146 0.9146 0.1622 0.3310 free energy = -0.134515673671E+04 energy without entropy= -0.134511845929E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.2349449E-03 (-0.3703962E-04) number of electron 1119.9999843 magnetization augmentation part 69.9565897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9293 2.2208 1.0170 1.0170 0.8326 0.1621 0.3265 free energy = -0.134515650176E+04 energy without entropy= -0.134512226578E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.6175105E-05 (-0.7310920E-05) number of electron 1119.9999843 magnetization augmentation part 69.9565897 magnetization free energy = -0.134515650794E+04 energy without entropy= -0.134512135327E+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 -40.1462 2 -40.0252 3 -39.8593 4 -39.8593 5 -44.3253 6 -44.3253 7 -42.9915 8 -42.9915 9 -42.9168 10 -42.9333 11 -41.4749 12 -41.4749 13 -39.9173 14 -39.9173 15 -42.8540 16 -42.8540 17 -94.8963 18 -94.8963 19 -94.8905 20 -94.8905 21 -99.5824 22 -99.5824 23 -99.1045 24 -99.1045 25 -96.5405 26 -96.5405 27 -98.3893 28 -98.3893 29 -96.1982 30 -96.1982 31 -98.2300 32 -98.2300 33 -74.7346 34 -74.7346 35 -74.7224 36 -74.7224 37 -74.6369 38 -74.6369 39 -74.7615 40 -74.7615 41 -74.8050 42 -74.8050 43 -74.6053 44 -74.6053 45 -74.0772 46 -74.0772 47 -74.0727 48 -74.0727 49 -76.2467 50 -75.8928 51 -75.8928 52 -76.0569 53 -76.0569 54 -78.6895 55 -78.6895 56 -79.0614 57 -79.0614 58 -78.9989 59 -78.9989 60 -79.2009 61 -79.2009 62 -78.6987 63 -78.6987 64 -78.7353 65 -78.7353 66 -79.4143 67 -79.4143 68 -78.5700 69 -78.5700 70 -79.3697 71 -80.3414 72 -80.3414 73 -79.3313 74 -79.3313 75 -79.3811 76 -79.3811 77 -80.0366 78 -80.0366 79 -79.2792 80 -75.7145 81 -75.7145 82 -77.8526 83 -77.8526 84 -75.9903 85 -75.9903 86 -77.9564 87 -77.9564 88 -75.9782 89 -75.9782 90 -77.9604 91 -77.9604 92 -76.1887 93 -76.1887 94 -78.1257 95 -78.1257 96 -75.7895 97 -75.7895 98 -78.0500 99 -78.0500 100 -75.8681 101 -75.8681 102 -77.9388 103 -77.9388 104 -76.3300 105 -76.3300 106 -77.7518 107 -77.7518 108 -75.6881 109 -75.6881 110 -77.4475 111 -77.4475 112 -76.6374 113 -78.5103 114 -79.0209 115 -78.2232 116 -76.2259 117 -76.4870 118 -77.5078 119 -77.5078 120 -80.2136 121 -80.2136 122 -77.6976 123 -77.6976 124 -76.2933 125 -76.2933 126 -78.1975 127 -78.1975 128 -76.7245 129 -76.7245 130 -78.8731 131 -78.8731 132 -77.1874 133 -77.1874 134 -80.6202 135 -80.6202 136 -77.8252 137 -77.8252 138 -79.6212 139 -77.8013 140 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-0.001 0.000 -0.013 0.003 0.000 0.002 -0.000 0.000 0.000 -0.006 0.019 0.033 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3406616 Edisp (eV): -21.78209 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 355912.13686353981.60306************ 0.00000 0.00000 536.93844 Hartree375154.81914374522.68820************ -0.00000 -0.00000 252.48858 E(xc) -5014.35896 -5021.28134 -5014.25522 0.00000 -0.00000 2.66015 Local ************************715862.68646 0.00000 0.00000 -723.56289 n-local -1365.44798 -1385.11729 -1363.85204 -0.00000 0.00000 -4.49129 augment 308.86405 338.98952 313.07966 -0.00000 0.00000 -3.41058 Kinetic 20333.01725 20758.36296 20366.02927 0.00000 0.00000 -60.85172 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -23.60183 -26.57143 -22.71247 -0.00000 -0.00000 0.77170 ------------------------------------------------------------------------------------- Total -2.58510 -8.09982 -7.80196 0.00000 0.00000 0.54238 in kB -0.77873 -2.43998 -2.35025 0.00000 0.00000 0.16339 external pressure = -1.86 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.93509 1.96126 0.018690 0.006260 0.016446 0.60209 13.12051 1.96126 0.018690 -0.006260 0.016446 9.19316 10.72594 12.14105 0.022509 -0.014836 0.005198 9.19316 5.32966 12.14105 0.022509 0.014836 0.005198 0.82769 5.99695 17.20826 0.037704 0.015225 -0.010654 0.82769 10.05865 17.20826 0.037704 -0.015225 -0.010654 5.23544 13.84593 8.59504 -0.020479 -0.022264 0.027324 5.23544 2.20967 8.59504 -0.020479 0.022264 0.027324 5.84856 2.14088 17.30110 -0.031436 0.029230 0.030851 5.84856 13.91472 17.30110 -0.031436 -0.029230 0.030851 0.43091 10.23501 8.45132 0.057669 -0.010660 0.001087 0.43091 5.82059 8.45132 0.057669 0.010660 0.001087 9.25034 3.02456 13.98978 0.004369 0.016070 -0.012671 9.25034 13.03104 13.98978 0.004369 -0.016070 -0.012671 7.30013 3.14187 1.94564 0.034117 0.069792 0.062949 7.30013 12.91373 1.94564 0.034117 -0.069792 0.062949 6.33878 11.03359 11.91600 -0.008493 -0.018136 -0.009424 6.33878 5.02201 11.91600 -0.008493 0.018136 -0.009424 5.42694 0.00000 4.70430 -0.019600 0.000000 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1.25149 5.95069 16.32466 0.000800 0.002985 -0.004235 1.25149 10.10491 16.32466 0.000800 -0.002985 -0.004235 4.73777 13.86424 9.46902 0.011188 0.010059 -0.028138 4.73777 2.19136 9.46902 0.011188 -0.010059 -0.028138 9.54013 6.39539 17.04672 -0.015159 0.012902 -0.015734 9.54013 9.66021 17.04672 -0.015159 -0.012902 -0.015734 6.09617 14.26845 8.84322 0.013478 0.005651 0.005622 6.09617 1.78715 8.84322 0.013478 -0.005651 0.005622 6.79048 2.23641 17.06884 0.087353 0.012666 0.013406 6.79048 13.81919 17.06884 0.087353 -0.012666 0.013406 9.40187 10.03308 9.17699 -0.010859 -0.018832 0.010105 9.40187 6.02252 9.17699 -0.010859 0.018832 0.010105 5.41955 1.60751 16.60719 0.041155 0.004094 -0.017068 5.41955 14.44809 16.60719 0.041155 -0.004094 -0.017068 1.26953 9.76616 8.73136 -0.030783 0.027080 -0.016406 1.26953 6.28944 8.73136 -0.030783 -0.027080 -0.016406 9.28926 2.04358 13.88846 0.008029 0.000363 0.009933 9.28926 14.01202 13.88846 0.008029 -0.000363 0.009933 7.15036 2.19912 1.68794 -0.018962 -0.111787 -0.031596 7.15036 13.85648 1.68794 -0.018962 0.111787 -0.031596 6.20715 10.05297 11.96669 -0.001517 0.008427 -0.003018 6.20715 6.00263 11.96669 -0.001517 -0.008427 -0.003018 0.10995 3.20187 14.86658 -0.017953 -0.009518 -0.001589 0.10995 12.85373 14.86658 -0.017953 0.009518 -0.001589 6.74664 3.73147 1.38628 -0.012661 0.035530 -0.034120 6.74664 12.32413 1.38628 -0.012661 -0.035530 -0.034120 5.98830 11.28189 11.03684 0.007030 -0.003932 0.006099 5.98830 4.77371 11.03684 0.007030 0.003932 0.006099 5.78071 0.00000 3.76689 -0.012605 0.000000 0.013970 1.22263 0.00000 11.87151 0.004966 0.000000 -0.007435 4.66430 8.02780 13.80202 0.006175 0.000000 -0.022720 4.45195 0.00000 4.61909 -0.005088 0.000000 0.000879 2.66327 0.00000 11.11761 -0.003669 0.000000 -0.010164 3.31100 8.02780 14.63180 -0.038660 0.000000 -0.000087 8.00226 8.02780 1.58579 0.001068 0.000000 -0.009681 4.49053 8.02780 4.05184 -0.011189 0.000000 0.000802 5.55702 13.12406 4.34636 0.003389 0.006910 -0.010101 5.55702 2.93154 4.34636 0.003389 -0.006910 -0.010101 0.02326 0.00000 4.08503 -0.002729 0.000000 -0.002885 7.09151 0.00000 11.85189 0.002750 0.000000 0.007929 8.43811 8.02780 14.26738 0.005785 0.000000 -0.019340 3.39979 0.00000 14.12949 0.003111 0.000000 -0.021432 3.43525 0.00000 1.27431 -0.017577 0.000000 0.003348 2.38549 8.02780 11.71144 -0.002308 0.000000 -0.010978 4.43490 4.99227 14.21571 -0.000886 -0.004079 0.021232 4.43490 11.06333 14.21571 -0.000886 0.004079 0.021232 2.77051 5.04959 1.98972 -0.003932 -0.003118 0.006836 2.77051 11.00601 1.98972 -0.003932 0.003118 0.006836 1.64099 12.86136 12.02549 -0.011269 0.007519 0.002305 1.64099 3.19424 12.02549 -0.011269 -0.007519 0.002305 1.24486 8.02780 3.34027 0.001606 0.000000 0.009931 7.45819 8.02780 4.94448 0.018572 0.000000 -0.005967 2.74246 14.14398 3.70945 -0.005811 0.001179 -0.010158 2.74246 1.91162 3.70945 -0.005811 -0.001179 -0.010158 0.20434 0.00000 13.53079 -0.003166 0.000000 -0.001673 6.50234 0.00000 1.89426 -0.000645 0.000000 0.012351 5.63159 8.02780 11.93373 0.007320 0.000000 -0.008404 6.42540 0.00000 14.92107 -0.024550 0.000000 0.009050 0.42757 0.00000 0.95712 0.010659 0.000000 0.009583 8.97360 8.02780 10.42725 0.007360 0.000000 -0.008705 1.55554 6.22163 14.09673 -0.006890 -0.002621 -0.020732 1.55554 9.83397 14.09673 -0.006890 0.002621 -0.020732 5.63503 5.89764 1.28720 0.005236 -0.003599 0.014647 5.63503 10.15796 1.28720 0.005236 0.003599 0.014647 4.41672 14.24397 11.43047 -0.002793 0.002294 0.001966 4.41672 1.81163 11.43047 -0.002793 -0.002294 0.001966 ----------------------------------------------------------------------------------- total drift: -0.073389 0.000000 0.118843 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9385950080 eV energy without entropy= -1366.9034403337 energy(sigma->0) = -1366.92101767 d Force = 0.2176604E-02[-0.608E-03, 0.496E-02] d Energy = 0.2260562E-02-0.840E-04 d Force = 0.5204495E+02[ 0.521E+02, 0.520E+02] d Ewald = 0.5204494E+02 0.993E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3737818E-02 (-0.6356758E-01) number of electron 1119.9999838 magnetization augmentation part 69.9472881 magnetization free energy = -0.134516023958E+04 energy without entropy= -0.134512449651E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1921057E-02 (-0.1552664E-02) number of electron 1119.9999838 magnetization augmentation part 69.9794847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4479 0.4479 free energy = -0.134516216064E+04 energy without entropy= -0.134513314121E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1107846E-02 (-0.1075474E-03) number of electron 1119.9999838 magnetization augmentation part 69.8984993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5527 0.9701 0.1353 free energy = -0.134516326848E+04 energy without entropy= -0.134511966252E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.1742611E-02 (-0.5900506E-04) number of electron 1119.9999838 magnetization augmentation part 69.9564414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8755 1.5274 0.9678 0.1313 free energy = -0.134516152587E+04 energy without entropy= -0.134512767920E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.7409923E-04 (-0.9797351E-04) number of electron 1119.9999838 magnetization augmentation part 69.9564414 magnetization free energy = -0.134516159997E+04 energy without entropy= -0.134512656411E+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 -40.1472 2 -40.0246 3 -39.8615 4 -39.8615 5 -44.3234 6 -44.3234 7 -42.9905 8 -42.9905 9 -42.9162 10 -42.9311 11 -41.4756 12 -41.4756 13 -39.9202 14 -39.9202 15 -42.8527 16 -42.8527 17 -94.8967 18 -94.8967 19 -94.8935 20 -94.8935 21 -99.5815 22 -99.5815 23 -99.1039 24 -99.1039 25 -96.5410 26 -96.5410 27 -98.3899 28 -98.3899 29 -96.1987 30 -96.1987 31 -98.2295 32 -98.2295 33 -74.7420 34 -74.7420 35 -74.7209 36 -74.7209 37 -74.6387 38 -74.6387 39 -74.7682 40 -74.7682 41 -74.8105 42 -74.8105 43 -74.6112 44 -74.6112 45 -74.0679 46 -74.0679 47 -74.0756 48 -74.0756 49 -76.2455 50 -75.8941 51 -75.8941 52 -76.0621 53 -76.0621 54 -78.6897 55 -78.6897 56 -79.0605 57 -79.0605 58 -79.0018 59 -79.0018 60 -79.1972 61 -79.1972 62 -78.6967 63 -78.6967 64 -78.7342 65 -78.7342 66 -79.4122 67 -79.4122 68 -78.5696 69 -78.5696 70 -79.3683 71 -80.3405 72 -80.3405 73 -79.3291 74 -79.3291 75 -79.3792 76 -79.3792 77 -80.0333 78 -80.0333 79 -79.2743 80 -75.7177 81 -75.7177 82 -77.8537 83 -77.8537 84 -75.9950 85 -75.9950 86 -77.9554 87 -77.9554 88 -75.9820 89 -75.9820 90 -77.9574 91 -77.9574 92 -76.1869 93 -76.1869 94 -78.1285 95 -78.1285 96 -75.7887 97 -75.7887 98 -78.0503 99 -78.0503 100 -75.8646 101 -75.8646 102 -77.9362 103 -77.9362 104 -76.3294 105 -76.3294 106 -77.7541 107 -77.7541 108 -75.6898 109 -75.6898 110 -77.4460 111 -77.4460 112 -76.6386 113 -78.5086 114 -79.0208 115 -78.2227 116 -76.2267 117 -76.4877 118 -77.5095 119 -77.5095 120 -80.2122 121 -80.2122 122 -77.6990 123 -77.6990 124 -76.2933 125 -76.2933 126 -78.1979 127 -78.1979 128 -76.7251 129 -76.7251 130 -78.8733 131 -78.8733 132 -77.1874 133 -77.1874 134 -80.6187 135 -80.6187 136 -77.8250 137 -77.8250 138 -79.6196 139 -77.8014 140 -77.2154 141 -40.0803 142 -40.2325 143 -39.3868 144 -39.3868 145 -39.3328 146 -39.3328 147 -39.6136 148 -39.6136 149 -39.2267 150 -39.2267 151 -43.3142 152 -43.1326 153 -43.3060 154 -43.3060 155 -43.5784 156 -43.5784 157 -43.1200 158 -43.1200 159 -42.9365 160 -42.9365 161 -43.0287 162 -43.0287 163 -43.1450 164 -43.1450 165 -43.5979 166 -43.5979 167 -42.8315 168 -42.8315 169 -43.0895 170 -43.1723 171 -40.5179 172 -41.6151 173 -40.4958 174 -42.5145 175 -42.5995 176 -40.7745 177 -39.8441 178 -40.2961 179 -42.9128 180 -42.5633 181 -40.1771 182 -40.3842 183 -40.8734 184 -40.8734 185 -43.1903 186 -43.1903 187 -40.6091 188 -40.6091 189 -40.8178 190 -40.8178 191 -43.3315 192 -43.3315 193 -41.4297 194 -41.4297 195 -39.9953 196 -39.9953 197 -41.1845 198 -41.1845 199 -39.8837 200 -39.8837 201 -41.8431 202 -41.8431 203 -40.4109 204 -40.4109 205 -42.3957 206 -42.3957 207 -40.5088 208 -40.5088 209 -42.1143 210 -42.1143 211 -40.8075 212 -40.8075 213 -43.8544 214 -43.8544 215 -41.2463 216 -41.2463 217 -40.0044 218 -40.0044 219 -44.1087 220 -44.1087 221 -41.4976 222 -41.4976 223 -42.8795 224 -40.9790 225 -40.9718 226 -43.4667 227 -41.4439 228 -40.9224 229 -41.1098 230 -40.0048 231 -39.8630 232 -39.8630 233 -40.1087 234 -38.1204 235 -37.5344 236 -37.0905 237 -40.5300 238 -37.9760 239 -37.0535 240 -37.0535 241 -40.6329 242 -40.6329 243 -37.6667 244 -37.6667 245 -98.6251 246 -98.3228 247 -98.1315 248 -98.1315 249 -96.0926 250 -98.0960 251 -96.4471 252 -95.5431 253 -97.4480 254 -96.3404 255 -95.5334 256 -95.5334 257 -98.1839 258 -98.1839 259 -95.9242 260 -95.9242 E-fermi : -0.6559 XC(G=0): -5.2884 alpha+bet : -4.4302 Fermi energy: -0.6559012232 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8096 2.00000 2 -33.3456 2.00000 3 -33.3455 2.00000 4 -33.2405 2.00000 5 -32.8237 2.00000 6 -32.7324 2.00000 7 -32.6014 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5.02219 11.91609 0.000115 0.003297 -0.010881 5.42563 0.00000 4.70540 -0.020683 0.000000 -0.009031 1.69112 0.00000 10.98460 0.004486 0.000000 0.010423 4.28672 8.02780 14.71235 0.008308 0.000000 -0.006334 4.21111 0.00000 19.75834 0.001050 0.000000 -0.019750 5.08529 0.00000 18.46463 0.025487 0.000000 -0.007145 3.20565 5.37964 19.17593 -0.013829 0.001705 0.003751 3.20565 10.67596 19.17593 -0.013829 -0.001705 0.003751 4.68656 6.05275 19.27018 0.018895 0.005322 -0.007019 4.68656 10.00285 19.27018 0.018895 -0.005322 -0.007019 8.09108 2.60524 19.12456 0.023042 -0.006773 0.004829 8.09108 13.45036 19.12456 0.023042 0.006773 0.004829 9.54189 1.88182 18.98220 -0.005252 -0.016315 -0.019352 9.54189 14.17378 18.98220 -0.005252 0.016315 -0.019352 1.52274 8.02780 6.05627 0.001903 0.000000 0.001273 0.82642 8.02780 7.45900 0.032370 0.000000 -0.016962 6.91004 10.42680 2.70735 -0.021263 0.000577 -0.002873 6.91004 5.62880 2.70735 -0.021263 -0.000577 -0.002873 7.72921 9.81740 3.96540 0.003517 -0.007949 0.000900 7.72921 6.23820 3.96540 0.003517 0.007949 0.000900 2.59097 13.64584 6.37877 -0.008469 -0.003262 -0.003891 2.59097 2.40976 6.37877 -0.008469 0.003262 -0.003891 1.23699 14.32414 6.82333 -0.030335 0.011670 -0.011544 1.23699 1.73146 6.82333 -0.030335 -0.011670 -0.011544 7.99266 10.49622 7.23997 0.033863 -0.004282 0.011473 7.99266 5.55938 7.23997 0.033863 0.004282 0.011473 6.80468 9.68721 6.59992 -0.019454 -0.005544 0.013835 6.80468 6.36839 6.59992 -0.019454 0.005544 0.013835 0.74100 10.07080 3.88392 -0.004688 -0.010063 0.003082 0.74100 5.98480 3.88392 -0.004688 0.010063 0.003082 1.27542 11.20885 4.82879 -0.001180 -0.009064 -0.013582 1.27542 4.84675 4.82879 -0.001180 0.009064 -0.013582 2.49431 8.02780 1.61843 -0.000854 0.000000 -0.016395 3.78856 8.02780 0.70335 0.065191 0.000000 0.007026 0.30719 0.00000 16.00105 -0.001267 0.000000 -0.045757 5.49150 8.02780 9.83565 0.010869 0.000000 0.005402 9.17120 0.00000 17.38506 0.001472 0.000000 0.025223 6.39882 8.02780 8.56860 -0.002756 0.000000 0.000489 6.24934 0.00000 6.27432 0.014995 0.000000 0.004767 1.09221 0.00000 9.62613 0.014465 0.000000 0.036473 4.96287 8.02780 16.31914 -0.015604 0.000000 -0.031228 9.06069 8.02780 19.85051 -0.002043 0.000000 0.010082 5.74947 0.00000 7.74589 0.004422 0.000000 -0.001003 1.60079 0.00000 8.13667 0.012469 0.000000 -0.007121 4.44474 8.02780 17.80210 0.000262 0.000000 -0.005051 0.33165 8.02780 18.55254 0.000251 0.000000 0.000303 5.65339 2.49555 12.90159 0.001461 -0.002407 0.008319 5.65339 13.56005 12.90159 0.001461 0.002407 0.008319 1.35549 2.58571 2.54319 0.003469 0.014818 0.000910 1.35549 13.46989 2.54319 0.003469 -0.014818 0.000910 0.28321 10.38665 12.80373 -0.021468 0.003985 0.001840 0.28321 5.66895 12.80373 -0.021468 -0.003985 0.001840 6.43536 1.95293 14.17058 -0.000140 0.012837 -0.017792 6.43536 14.10267 14.17058 -0.000140 -0.012837 -0.017792 0.35466 2.12563 1.43037 0.002947 0.001326 -0.007293 0.35466 13.92997 1.43037 0.002947 -0.001326 -0.007293 8.92535 9.94415 11.60660 -0.001402 -0.002678 -0.007583 8.92535 6.11145 11.60660 -0.001402 0.002678 -0.007583 1.25174 5.95184 16.32487 0.007566 -0.000363 -0.013934 1.25174 10.10376 16.32487 0.007566 0.000363 -0.013934 4.73714 13.86390 9.46816 0.003379 0.010375 -0.012773 4.73714 2.19170 9.46816 0.003379 -0.010375 -0.012773 9.53993 6.39532 17.04607 -0.003418 0.008107 -0.010499 9.53993 9.66028 17.04607 -0.003418 -0.008107 -0.010499 6.09617 14.26852 8.84397 0.000555 -0.001014 0.001894 6.09617 1.78708 8.84397 0.000555 0.001014 0.001894 6.79401 2.23941 17.07360 0.040808 0.008287 0.025879 6.79401 13.81619 17.07360 0.040808 -0.008287 0.025879 9.40341 10.02957 9.17754 -0.000223 -0.014091 -0.003374 9.40341 6.02603 9.17754 -0.000223 0.014091 -0.003374 5.42639 1.60799 16.60468 0.040019 0.004730 -0.014170 5.42639 14.44761 16.60468 0.040019 -0.004730 -0.014170 1.27103 9.76614 8.73037 -0.017761 0.020006 -0.012858 1.27103 6.28946 8.73037 -0.017761 -0.020006 -0.012858 9.28957 2.04354 13.88862 0.007753 0.000131 0.010375 9.28957 14.01206 13.88862 0.007753 -0.000131 0.010375 7.14972 2.19923 1.68789 -0.010499 -0.076592 -0.017233 7.14972 13.85637 1.68789 -0.010499 0.076592 -0.017233 6.20699 10.05311 11.96723 -0.004237 -0.002501 -0.003870 6.20699 6.00249 11.96723 -0.004237 0.002501 -0.003870 0.10974 3.20216 14.86665 -0.015550 -0.010021 0.000242 0.10974 12.85344 14.86665 -0.015550 0.010021 0.000242 6.74498 3.73130 1.38621 -0.005434 0.036251 -0.026951 6.74498 12.32430 1.38621 -0.005434 -0.036251 -0.026951 5.98863 11.28163 11.03672 0.005392 -0.005170 0.004585 5.98863 4.77397 11.03672 0.005392 0.005170 0.004585 5.77897 0.00000 3.76724 -0.014669 0.000000 0.032823 1.22247 0.00000 11.87113 0.001385 0.000000 0.000678 4.66332 8.02780 13.80190 0.004102 0.000000 -0.015880 4.45054 0.00000 4.61941 -0.000195 0.000000 0.005770 2.66323 0.00000 11.11797 -0.006380 0.000000 -0.011107 3.30992 8.02780 14.63225 -0.015242 0.000000 0.001480 8.00317 8.02780 1.58379 0.001299 0.000000 -0.007326 4.48999 8.02780 4.05089 -0.012165 0.000000 0.001126 5.55629 13.12452 4.34634 0.002528 0.008582 -0.010903 5.55629 2.93108 4.34634 0.002528 -0.008582 -0.010903 0.02229 0.00000 4.08441 -0.001109 0.000000 -0.002694 7.09151 0.00000 11.85159 0.001983 0.000000 0.006978 8.43797 8.02780 14.26774 0.004720 0.000000 -0.018737 3.39905 0.00000 14.12966 0.000036 0.000000 -0.019518 3.43422 0.00000 1.27324 -0.017521 0.000000 0.003893 2.38540 8.02780 11.71111 -0.002510 0.000000 -0.012259 4.43487 4.99204 14.21639 -0.001852 -0.001997 0.019653 4.43487 11.06356 14.21639 -0.001852 0.001997 0.019653 2.77018 5.04860 1.98999 -0.004532 -0.003499 0.006641 2.77018 11.00700 1.98999 -0.004532 0.003499 0.006641 1.64117 12.86093 12.02575 -0.010964 0.005456 0.002263 1.64117 3.19467 12.02575 -0.010964 -0.005456 0.002263 1.24410 8.02780 3.34000 0.000701 0.000000 0.010021 7.45714 8.02780 4.94511 0.017897 0.000000 -0.003052 2.74200 14.14373 3.70789 -0.005209 0.001332 -0.008538 2.74200 1.91187 3.70789 -0.005209 -0.001332 -0.008538 0.20395 0.00000 13.53147 -0.003447 0.000000 -0.002800 6.50137 0.00000 1.89492 -0.001241 0.000000 0.013012 5.63113 8.02780 11.93416 0.006716 0.000000 -0.008609 6.42450 0.00000 14.92091 -0.025940 0.000000 0.010658 0.42662 0.00000 0.95717 0.009502 0.000000 0.008806 8.97284 8.02780 10.42697 0.006102 0.000000 -0.010434 1.55569 6.22183 14.09656 -0.007117 -0.001966 -0.020819 1.55569 9.83377 14.09656 -0.007117 0.001966 -0.020819 5.63429 5.89788 1.28688 0.004295 -0.003416 0.014310 5.63429 10.15772 1.28688 0.004295 0.003416 0.014310 4.41667 14.24408 11.43023 -0.003116 0.002565 0.004195 4.41667 1.81152 11.43023 -0.003116 -0.002565 0.004195 ----------------------------------------------------------------------------------- total drift: 0.010750 0.000000 0.131706 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9417258193 eV energy without entropy= -1366.9066899605 energy(sigma->0) = -1366.92420789 d Force = 0.2989612E-02[ 0.230E-02, 0.368E-02] d Energy = 0.3130811E-02-0.141E-03 d Force = 0.2754128E+02[ 0.275E+02, 0.275E+02] d Ewald = 0.2754128E+02-0.418E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003131 1 .order -0.002990 -0.003678 -0.002301 (g-gl).g = 0.252E-01 g.g = 0.249E-01 gl.gl = 0.187E-01 g(Force) = 0.249E-01 g(Stress)= 0.000E+00 ortho =-0.147E-02 gamma = 1.35013 trial = 0.16062 opt step = 0.42891 (harmonic = 0.42891) maximal distance =0.01827762 next E = -1366.943506 (d E = -0.00491) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1843717E-02 (-0.1770688E+00) number of electron 1119.9999830 magnetization augmentation part 69.9356673 magnetization free energy = -0.134516336959E+04 energy without entropy= -0.134512592680E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.7679550E-02 (-0.4408049E-02) number of electron 1119.9999830 magnetization augmentation part 70.0160494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3298 0.3298 free energy = -0.134517104914E+04 energy without entropy= -0.134515199897E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1502681E-02 (-0.3791215E-03) number of electron 1119.9999830 magnetization augmentation part 69.8825110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5578 0.9665 0.1490 free energy = -0.134516954646E+04 energy without entropy= -0.134512431751E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2499304E-02 (-0.4131138E-03) number of electron 1119.9999830 magnetization augmentation part 69.9616797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7061 1.1787 0.7965 0.1431 free energy = -0.134516704716E+04 energy without entropy= -0.134513487842E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4527014E-05 (-0.4578532E-03) number of electron 1119.9999830 magnetization augmentation part 69.9512155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8443 1.9049 0.9591 0.1430 0.3702 free energy = -0.134516704263E+04 energy without entropy= -0.134513262487E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1173963E-03 (-0.2141261E-03) number of electron 1119.9999830 magnetization augmentation part 69.9416711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9250 2.2240 0.9572 0.9572 0.1431 0.3434 free energy = -0.134516692523E+04 energy without entropy= -0.134513066237E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2957869E-04 (-0.1717966E-04) number of electron 1119.9999830 magnetization augmentation part 69.9416711 magnetization free energy = -0.134516689566E+04 energy without entropy= -0.134513231581E+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 -40.1517 2 -40.0250 3 -39.8682 4 -39.8682 5 -44.3195 6 -44.3195 7 -42.9895 8 -42.9895 9 -42.9160 10 -42.9270 11 -41.4778 12 -41.4778 13 -39.9280 14 -39.9280 15 -42.8506 16 -42.8506 17 -94.9027 18 -94.9027 19 -94.8951 20 -94.8951 21 -99.5804 22 -99.5804 23 -99.1029 24 -99.1029 25 -96.5449 26 -96.5449 27 -98.3917 28 -98.3917 29 -96.2010 30 -96.2010 31 -98.2285 32 -98.2285 33 -74.7436 34 -74.7436 35 -74.7290 36 -74.7290 37 -74.6484 38 -74.6484 39 -74.7880 40 -74.7880 41 -74.8177 42 -74.8177 43 -74.6099 44 -74.6099 45 -74.0639 46 -74.0639 47 -74.0627 48 -74.0627 49 -76.2447 50 -75.8992 51 -75.8992 52 -76.0712 53 -76.0712 54 -78.6927 55 -78.6927 56 -79.0583 57 -79.0583 58 -79.0094 59 -79.0094 60 -79.1893 61 -79.1893 62 -78.6911 63 -78.6911 64 -78.7334 65 -78.7334 66 -79.4099 67 -79.4099 68 -78.5681 69 -78.5681 70 -79.3683 71 -80.3378 72 -80.3378 73 -79.3245 74 -79.3245 75 -79.3754 76 -79.3754 77 -80.0262 78 -80.0262 79 -79.2675 80 -75.7294 81 -75.7294 82 -77.8550 83 -77.8550 84 -76.0093 85 -76.0093 86 -77.9557 87 -77.9557 88 -75.9898 89 -75.9898 90 -77.9510 91 -77.9510 92 -76.1866 93 -76.1866 94 -78.1356 95 -78.1356 96 -75.7843 97 -75.7843 98 -78.0516 99 -78.0516 100 -75.8685 101 -75.8685 102 -77.9335 103 -77.9335 104 -76.3252 105 -76.3252 106 -77.7591 107 -77.7591 108 -75.6870 109 -75.6870 110 -77.4415 111 -77.4415 112 -76.6433 113 -78.5051 114 -79.0224 115 -78.2241 116 -76.2323 117 -76.4920 118 -77.5146 119 -77.5146 120 -80.2129 121 -80.2129 122 -77.7035 123 -77.7035 124 -76.2952 125 -76.2952 126 -78.1995 127 -78.1995 128 -76.7266 129 -76.7266 130 -78.8723 131 -78.8723 132 -77.1893 133 -77.1893 134 -80.6155 135 -80.6155 136 -77.8256 137 -77.8256 138 -79.6168 139 -77.8027 140 -77.2139 141 -40.0802 142 -40.2328 143 -39.3964 144 -39.3964 145 -39.3346 146 -39.3346 147 -39.6218 148 -39.6218 149 -39.2370 150 -39.2370 151 -43.3114 152 -43.1457 153 -43.3063 154 -43.3063 155 -43.5802 156 -43.5802 157 -43.1164 158 -43.1164 159 -42.9271 160 -42.9271 161 -43.0159 162 -43.0159 163 -43.1331 164 -43.1331 165 -43.5904 166 -43.5904 167 -42.8196 168 -42.8196 169 -43.0833 170 -43.1452 171 -40.5219 172 -41.6066 173 -40.4920 174 -42.5100 175 -42.6060 176 -40.7787 177 -39.8397 178 -40.2975 179 -42.9099 180 -42.5662 181 -40.1860 182 -40.3772 183 -40.8747 184 -40.8747 185 -43.1924 186 -43.1924 187 -40.6166 188 -40.6166 189 -40.8304 190 -40.8304 191 -43.3274 192 -43.3274 193 -41.4353 194 -41.4353 195 -40.0023 196 -40.0023 197 -41.1964 198 -41.1964 199 -39.8775 200 -39.8775 201 -41.8392 202 -41.8392 203 -40.3882 204 -40.3882 205 -42.3846 206 -42.3846 207 -40.5099 208 -40.5099 209 -42.1208 210 -42.1208 211 -40.8092 212 -40.8092 213 -43.8347 214 -43.8347 215 -41.2520 216 -41.2520 217 -40.0065 218 -40.0065 219 -44.1006 220 -44.1006 221 -41.4972 222 -41.4972 223 -42.8679 224 -40.9874 225 -40.9677 226 -43.4602 227 -41.4436 228 -40.9107 229 -41.1069 230 -40.0031 231 -39.8612 232 -39.8612 233 -40.1046 234 -38.1251 235 -37.5328 236 -37.0930 237 -40.5268 238 -37.9764 239 -37.0555 240 -37.0555 241 -40.6284 242 -40.6284 243 -37.6683 244 -37.6683 245 -98.6214 246 -98.3196 247 -98.1290 248 -98.1290 249 -96.0941 250 -98.0972 251 -96.4461 252 -95.5506 253 -97.4454 254 -96.3474 255 -95.5338 256 -95.5338 257 -98.1791 258 -98.1791 259 -95.9243 260 -95.9243 E-fermi : -0.6547 XC(G=0): -5.2886 alpha+bet : -4.4302 Fermi energy: -0.6546660887 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8065 2.00000 2 -33.3411 2.00000 3 -33.3410 2.00000 4 -33.2373 2.00000 5 -32.8196 2.00000 6 -32.7304 2.00000 7 -32.5997 2.00000 8 -32.5994 2.00000 9 -30.8436 2.00000 10 -30.7078 2.00000 11 -30.3942 2.00000 12 -30.3941 2.00000 13 -30.2581 2.00000 14 -29.8313 2.00000 15 -29.7897 2.00000 16 -29.7895 2.00000 17 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-0.009963 -0.002754 -0.000929 2.59018 2.41113 6.37843 -0.009963 0.002754 -0.000929 1.23656 14.32392 6.82261 -0.018986 0.002076 -0.004747 1.23656 1.73168 6.82261 -0.018986 -0.002076 -0.004747 7.99522 10.49804 7.24536 0.000917 -0.007587 0.015087 7.99522 5.55756 7.24536 0.000917 0.007587 0.015087 6.81100 9.68819 6.59885 -0.016923 0.011694 0.034776 6.81100 6.36741 6.59885 -0.016923 -0.011694 0.034776 0.74100 10.07074 3.88452 -0.001513 -0.003473 0.007514 0.74100 5.98486 3.88452 -0.001513 0.003473 0.007514 1.27458 11.21032 4.83022 -0.009994 -0.019898 -0.034370 1.27458 4.84528 4.83022 -0.009994 0.019898 -0.034370 2.49150 8.02780 1.61704 0.000163 0.000000 -0.010982 3.78822 8.02780 0.70334 -0.017431 0.000000 0.006829 0.30861 0.00000 16.00136 0.000807 0.000000 -0.050292 5.49230 8.02780 9.83577 0.008555 0.000000 -0.018183 9.17008 0.00000 17.38420 0.037231 0.000000 0.011667 6.39869 8.02780 8.56744 -0.007018 0.000000 0.001273 6.24909 0.00000 6.27485 0.006826 0.000000 -0.015983 1.09134 0.00000 9.62550 0.019455 0.000000 0.037297 4.96386 8.02780 16.31844 -0.006844 0.000000 -0.002416 9.06052 8.02780 19.85044 -0.010351 0.000000 0.002568 5.74967 0.00000 7.74641 0.017208 0.000000 -0.010628 1.60038 0.00000 8.13614 0.024289 0.000000 -0.011892 4.44523 8.02780 17.80122 -0.011483 0.000000 0.005973 0.33218 8.02780 18.55354 -0.041091 0.000000 0.003509 5.65335 2.49569 12.90109 0.004535 -0.002079 0.012963 5.65335 13.55991 12.90109 0.004535 0.002079 0.012963 1.35418 2.58728 2.54263 0.010541 0.007983 0.006316 1.35418 13.46832 2.54263 0.010541 -0.007983 0.006316 0.28263 10.38661 12.80337 -0.014476 -0.002585 0.007506 0.28263 5.66899 12.80337 -0.014476 0.002585 0.007506 6.43530 1.95318 14.16999 0.000798 -0.003170 -0.005925 6.43530 14.10242 14.16999 0.000798 0.003170 -0.005925 0.35282 2.12740 1.42956 0.010031 0.015523 0.005420 0.35282 13.92820 1.42956 0.010031 -0.015523 0.005420 8.92394 9.94527 11.60611 0.001318 -0.003301 -0.005064 8.92394 6.11033 11.60611 0.001318 0.003301 -0.005064 1.25215 5.95374 16.32522 0.019955 -0.005213 -0.030848 1.25215 10.10186 16.32522 0.019955 0.005213 -0.030848 4.73610 13.86332 9.46674 -0.009707 0.010450 0.012601 4.73610 2.19228 9.46674 -0.009707 -0.010450 0.012601 9.53960 6.39520 17.04499 0.016506 0.000383 -0.001837 9.53960 9.66040 17.04499 0.016506 -0.000383 -0.001837 6.09615 14.26863 8.84522 -0.020869 -0.011635 -0.003735 6.09615 1.78697 8.84522 -0.020869 0.011635 -0.003735 6.79990 2.24442 17.08154 -0.039340 0.000279 0.048302 6.79990 13.81118 17.08154 -0.039340 -0.000279 0.048302 9.40599 10.02372 9.17846 0.018283 -0.006146 -0.025712 9.40599 6.03188 9.17846 0.018283 0.006146 -0.025712 5.43782 1.60881 16.60048 0.041735 0.008153 -0.006344 5.43782 14.44679 16.60048 0.041735 -0.008153 -0.006344 1.27355 9.76611 8.72871 0.004602 0.008360 -0.006945 1.27355 6.28949 8.72871 0.004602 -0.008360 -0.006945 9.29009 2.04346 13.88887 0.007892 -0.000466 0.011149 9.29009 14.01214 13.88887 0.007892 0.000466 0.011149 7.14865 2.19941 1.68781 0.004210 -0.017343 0.007215 7.14865 13.85619 1.68781 0.004210 0.017343 0.007215 6.20673 10.05334 11.96812 -0.008531 -0.020994 -0.005135 6.20673 6.00226 11.96812 -0.008531 0.020994 -0.005135 0.10937 3.20263 14.86679 -0.011099 -0.010683 0.002791 0.10937 12.85297 14.86679 -0.011099 0.010683 0.002791 6.74220 3.73103 1.38611 0.006840 0.037540 -0.014384 6.74220 12.32457 1.38611 0.006840 -0.037540 -0.014384 5.98919 11.28120 11.03652 0.002923 -0.007542 0.002289 5.98919 4.77440 11.03652 0.002923 0.007542 0.002289 5.77607 0.00000 3.76782 -0.017627 0.000000 0.064476 1.22219 0.00000 11.87049 -0.004677 0.000000 0.014649 4.66169 8.02780 13.80170 0.000838 0.000000 -0.004802 4.44820 0.00000 4.61996 0.009005 0.000000 0.014403 2.66316 0.00000 11.11857 -0.010611 0.000000 -0.012538 3.30810 8.02780 14.63302 0.024308 0.000000 0.004633 8.00470 8.02780 1.58044 0.000300 0.000000 0.001169 4.48910 8.02780 4.04931 -0.009719 0.000000 0.002060 5.55506 13.12529 4.34630 0.005391 0.006625 -0.011387 5.55506 2.93031 4.34630 0.005391 -0.006625 -0.011387 0.02066 0.00000 4.08337 -0.003137 0.000000 -0.003481 7.09151 0.00000 11.85110 0.002252 0.000000 0.009101 8.43775 8.02780 14.26836 0.003970 0.000000 -0.020355 3.39781 0.00000 14.12994 -0.000834 0.000000 -0.017051 3.43250 0.00000 1.27144 -0.017749 0.000000 0.003129 2.38526 8.02780 11.71057 -0.002787 0.000000 -0.013679 4.43482 4.99166 14.21753 -0.000246 0.001369 0.015540 4.43482 11.06394 14.21753 -0.000246 -0.001369 0.015540 2.76964 5.04695 1.99044 -0.004043 -0.005417 0.006910 2.76964 11.00865 1.99044 -0.004043 0.005417 0.006910 1.64147 12.86021 12.02619 -0.011736 0.007135 0.001940 1.64147 3.19539 12.02619 -0.011736 -0.007135 0.001940 1.24283 8.02780 3.33955 0.001399 0.000000 0.010474 7.45540 8.02780 4.94617 0.018068 0.000000 0.001126 2.74124 14.14329 3.70528 -0.003952 0.001645 -0.006424 2.74124 1.91231 3.70528 -0.003952 -0.001645 -0.006424 0.20330 0.00000 13.53261 -0.003249 0.000000 -0.005929 6.49976 0.00000 1.89603 -0.001379 0.000000 0.014386 5.63035 8.02780 11.93488 0.007756 0.000000 -0.010697 6.42300 0.00000 14.92064 -0.026918 0.000000 0.013936 0.42503 0.00000 0.95724 0.007003 0.000000 0.008402 8.97158 8.02780 10.42651 0.006449 0.000000 -0.012982 1.55594 6.22216 14.09629 -0.008843 -0.002653 -0.021498 1.55594 9.83344 14.09629 -0.008843 0.002653 -0.021498 5.63306 5.89828 1.28633 0.003947 -0.003238 0.014914 5.63306 10.15732 1.28633 0.003947 0.003238 0.014914 4.41659 14.24427 11.42982 -0.002981 0.002698 0.009153 4.41659 1.81133 11.42982 -0.002981 -0.002698 0.009153 ----------------------------------------------------------------------------------- total drift: 0.042056 0.000000 0.114554 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9437176256 eV energy without entropy= -1366.9091377836 energy(sigma->0) = -1366.92642770 d Force = 0.1904858E-02[-0.334E-04, 0.384E-02] d Energy = 0.1991806E-02-0.869E-04 d Force = 0.4602982E+02[ 0.460E+02, 0.460E+02] d Ewald = 0.4602984E+02-0.189E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3280727E-02 (-0.4254370E-01) number of electron 1119.9999824 magnetization augmentation part 69.9434221 magnetization free energy = -0.134517020596E+04 energy without entropy= -0.134513436394E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1663743E-02 (-0.1350636E-02) number of electron 1119.9999824 magnetization augmentation part 69.9781355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4643 0.4643 free energy = -0.134517186970E+04 energy without entropy= -0.134514322035E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.1235595E-02 (-0.1818104E-03) number of electron 1119.9999824 magnetization augmentation part 69.8902187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5610 0.9835 0.1385 free energy = -0.134517310530E+04 energy without entropy= -0.134512875870E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1897163E-02 (-0.3532311E-03) number of electron 1119.9999824 magnetization augmentation part 69.9561901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6244 1.2840 0.4584 0.1308 free energy = -0.134517120814E+04 energy without entropy= -0.134513786808E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1367277E-03 (-0.3117273E-03) number of electron 1119.9999824 magnetization augmentation part 69.9526585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8931 2.1212 0.9690 0.3504 0.1317 free energy = -0.134517107141E+04 energy without entropy= -0.134513704636E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.2978361E-04 (-0.5105261E-04) number of electron 1119.9999824 magnetization augmentation part 69.9526585 magnetization free energy = -0.134517104163E+04 energy without entropy= -0.134513582371E+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 -40.1513 2 -40.0245 3 -39.8666 4 -39.8666 5 -44.3207 6 -44.3207 7 -42.9934 8 -42.9934 9 -42.9177 10 -42.9279 11 -41.4765 12 -41.4765 13 -39.9289 14 -39.9289 15 -42.8485 16 -42.8485 17 -94.9024 18 -94.9024 19 -94.8982 20 -94.8982 21 -99.5793 22 -99.5793 23 -99.1014 24 -99.1014 25 -96.5455 26 -96.5455 27 -98.3924 28 -98.3924 29 -96.1990 30 -96.1990 31 -98.2293 32 -98.2293 33 -74.7454 34 -74.7454 35 -74.7210 36 -74.7210 37 -74.6518 38 -74.6518 39 -74.7858 40 -74.7858 41 -74.8196 42 -74.8196 43 -74.6133 44 -74.6133 45 -74.0666 46 -74.0666 47 -74.0570 48 -74.0570 49 -76.2431 50 -75.8979 51 -75.8979 52 -76.0726 53 -76.0726 54 -78.6935 55 -78.6935 56 -79.0634 57 -79.0634 58 -78.9991 59 -78.9991 60 -79.1950 61 -79.1950 62 -78.6934 63 -78.6934 64 -78.7306 65 -78.7306 66 -79.4099 67 -79.4099 68 -78.5642 69 -78.5642 70 -79.3701 71 -80.3377 72 -80.3377 73 -79.3262 74 -79.3262 75 -79.3749 76 -79.3749 77 -80.0281 78 -80.0281 79 -79.2670 80 -75.7296 81 -75.7296 82 -77.8569 83 -77.8569 84 -76.0062 85 -76.0062 86 -77.9501 87 -77.9501 88 -75.9918 89 -75.9918 90 -77.9617 91 -77.9617 92 -76.1893 93 -76.1893 94 -78.1353 95 -78.1353 96 -75.7854 97 -75.7854 98 -78.0537 99 -78.0537 100 -75.8681 101 -75.8681 102 -77.9347 103 -77.9347 104 -76.3240 105 -76.3240 106 -77.7559 107 -77.7559 108 -75.6827 109 -75.6827 110 -77.4377 111 -77.4377 112 -76.6448 113 -78.5059 114 -79.0220 115 -78.2267 116 -76.2322 117 -76.4922 118 -77.5151 119 -77.5151 120 -80.2141 121 -80.2141 122 -77.7035 123 -77.7035 124 -76.2949 125 -76.2949 126 -78.1987 127 -78.1987 128 -76.7253 129 -76.7253 130 -78.8747 131 -78.8747 132 -77.1897 133 -77.1897 134 -80.6146 135 -80.6146 136 -77.8235 137 -77.8235 138 -79.6195 139 -77.8072 140 -77.2133 141 -40.0800 142 -40.2298 143 -39.3909 144 -39.3909 145 -39.3328 146 -39.3328 147 -39.6293 148 -39.6293 149 -39.2391 150 -39.2391 151 -43.3185 152 -43.1469 153 -43.3028 154 -43.3028 155 -43.5782 156 -43.5782 157 -43.1177 158 -43.1177 159 -42.9242 160 -42.9242 161 -43.0134 162 -43.0134 163 -43.1321 164 -43.1321 165 -43.5899 166 -43.5899 167 -42.8251 168 -42.8251 169 -43.0848 170 -43.1393 171 -40.5133 172 -41.6088 173 -40.5016 174 -42.5108 175 -42.6074 176 -40.7728 177 -39.8369 178 -40.2951 179 -42.9124 180 -42.5633 181 -40.1847 182 -40.3846 183 -40.8776 184 -40.8776 185 -43.1919 186 -43.1919 187 -40.6187 188 -40.6187 189 -40.8338 190 -40.8338 191 -43.3319 192 -43.3319 193 -41.4361 194 -41.4361 195 -39.9972 196 -39.9972 197 -41.1961 198 -41.1961 199 -39.8793 200 -39.8793 201 -41.8408 202 -41.8408 203 -40.3932 204 -40.3932 205 -42.3878 206 -42.3878 207 -40.5040 208 -40.5040 209 -42.1237 210 -42.1237 211 -40.8079 212 -40.8079 213 -43.8283 214 -43.8283 215 -41.2479 216 -41.2479 217 -40.0062 218 -40.0062 219 -44.0943 220 -44.0943 221 -41.4968 222 -41.4968 223 -42.8794 224 -40.9910 225 -40.9667 226 -43.4629 227 -41.4483 228 -40.9106 229 -41.1082 230 -40.0044 231 -39.8602 232 -39.8602 233 -40.1063 234 -38.1255 235 -37.5324 236 -37.0933 237 -40.5269 238 -37.9755 239 -37.0541 240 -37.0541 241 -40.6286 242 -40.6286 243 -37.6680 244 -37.6680 245 -98.6223 246 -98.3209 247 -98.1305 248 -98.1305 249 -96.0961 250 -98.0968 251 -96.4453 252 -95.5525 253 -97.4448 254 -96.3495 255 -95.5327 256 -95.5327 257 -98.1805 258 -98.1805 259 -95.9231 260 -95.9231 E-fermi : -0.6548 XC(G=0): -5.2858 alpha+bet : -4.4302 Fermi energy: -0.6547988751 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8078 2.00000 2 -33.3413 2.00000 3 -33.3412 2.00000 4 -33.2374 2.00000 5 -32.8212 2.00000 6 -32.7316 2.00000 7 -32.5988 2.00000 8 -32.5985 2.00000 9 -30.8440 2.00000 10 -30.7069 2.00000 11 -30.3939 2.00000 12 -30.3939 2.00000 13 -30.2576 2.00000 14 -29.8314 2.00000 15 -29.7883 2.00000 16 -29.7882 2.00000 17 -28.0092 2.00000 18 -28.0021 2.00000 19 -27.4497 2.00000 20 -27.4443 2.00000 21 -26.7669 2.00000 22 -26.7613 2.00000 23 -26.6381 2.00000 24 -26.6323 2.00000 25 -25.1801 2.00000 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9.66044 17.04451 0.009447 -0.004357 -0.001843 6.09593 14.26855 8.84570 -0.011845 -0.008638 -0.001995 6.09593 1.78705 8.84570 -0.011845 0.008638 -0.001995 6.80197 2.24653 17.08537 -0.007168 0.004197 0.040808 6.80197 13.80907 17.08537 -0.007168 -0.004197 0.040808 9.40726 10.02119 9.17858 0.009274 -0.008206 -0.016333 9.40726 6.03441 9.17858 0.009274 0.008206 -0.016333 5.44305 1.60923 16.59865 0.050622 0.019076 0.009338 5.44305 14.44637 16.59865 0.050622 -0.019076 0.009338 1.27465 9.76618 8.72794 0.008223 0.006597 -0.006295 1.27465 6.28942 8.72794 0.008223 -0.006597 -0.006295 9.29038 2.04343 13.88909 0.006463 0.005602 0.009627 9.29038 14.01217 13.88909 0.006463 -0.005602 0.009627 7.14824 2.19931 1.68785 0.006978 0.000615 0.012897 7.14824 13.85629 1.68785 0.006978 -0.000615 0.012897 6.20652 10.05322 11.96844 -0.007543 -0.011006 -0.005897 6.20652 6.00238 11.96844 -0.007543 0.011006 -0.005897 0.10911 3.20272 14.86687 -0.012456 -0.008810 -0.000475 0.10911 12.85288 14.86687 -0.012456 0.008810 -0.000475 6.74111 3.73131 1.38592 0.018889 0.026097 -0.002287 6.74111 12.32429 1.38592 0.018889 -0.026097 -0.002287 5.98945 11.28094 11.03646 0.000969 -0.005073 -0.003782 5.98945 4.77466 11.03646 0.000969 0.005073 -0.003782 5.77467 0.00000 3.76874 -0.005964 0.000000 0.035412 1.22203 0.00000 11.87037 -0.004285 0.000000 0.014277 4.66101 8.02780 13.80156 0.000005 0.000000 -0.005889 4.44731 0.00000 4.62034 0.008585 0.000000 0.014667 2.66303 0.00000 11.11869 -0.000745 0.000000 -0.011927 3.30759 8.02780 14.63338 0.022002 0.000000 0.002654 8.00534 8.02780 1.57904 0.001448 0.000000 -0.000964 4.48863 8.02780 4.04867 -0.010768 0.000000 0.003224 5.55460 13.12569 4.34617 0.005447 0.005253 -0.010149 5.55460 2.92991 4.34617 0.005447 -0.005253 -0.010149 0.01994 0.00000 4.08290 -0.003999 0.000000 -0.009612 7.09153 0.00000 11.85099 0.001774 0.000000 0.008063 8.43769 8.02780 14.26841 0.006218 0.000000 -0.020935 3.39727 0.00000 14.12988 -0.002475 0.000000 -0.015772 3.43159 0.00000 1.27072 -0.017350 0.000000 0.002754 2.38517 8.02780 11.71020 -0.002976 0.000000 -0.014563 4.43480 4.99151 14.21817 -0.000625 0.000976 0.015866 4.43480 11.06409 14.21817 -0.000625 -0.000976 0.015866 2.76937 5.04620 1.99070 -0.003222 -0.006538 0.005631 2.76937 11.00940 1.99070 -0.003222 0.006538 0.005631 1.64148 12.85998 12.02639 -0.010222 0.006246 0.003826 1.64148 3.19562 12.02639 -0.010222 -0.006246 0.003826 1.24232 8.02780 3.33947 -0.000017 0.000000 0.010919 7.45485 8.02780 4.94663 0.017430 0.000000 0.002840 2.74087 14.14313 3.70412 -0.004394 0.001508 -0.005629 2.74087 1.91247 3.70412 -0.004394 -0.001508 -0.005629 0.20299 0.00000 13.53303 -0.002972 0.000000 -0.005761 6.49907 0.00000 1.89664 -0.000721 0.000000 0.011915 5.63010 8.02780 11.93507 0.008391 0.000000 -0.010096 6.42209 0.00000 14.92067 -0.027104 0.000000 0.015047 0.42443 0.00000 0.95736 0.006319 0.000000 0.007419 8.97111 8.02780 10.42618 0.006112 0.000000 -0.014549 1.55595 6.22227 14.09595 -0.008877 -0.002628 -0.020302 1.55595 9.83333 14.09595 -0.008877 0.002628 -0.020302 5.63259 5.89841 1.28626 0.003565 -0.003144 0.014378 5.63259 10.15719 1.28626 0.003565 0.003144 0.014378 4.41653 14.24437 11.42975 -0.003748 0.003322 0.008940 4.41653 1.81123 11.42975 -0.003748 -0.003322 0.008940 ----------------------------------------------------------------------------------- total drift: 0.041654 0.000000 0.176386 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9466579316 eV energy without entropy= -1366.9114400150 energy(sigma->0) = -1366.92904897 d Force = 0.2938790E-02[ 0.224E-02, 0.363E-02] d Energy = 0.2940306E-02-0.152E-05 d Force = 0.2167641E+02[ 0.217E+02, 0.217E+02] d Ewald = 0.2167640E+02 0.146E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002940 1 .order -0.002939 -0.003635 -0.002243 (g-gl).g = 0.131E-01 g.g = 0.170E-01 gl.gl = 0.249E-01 g(Force) = 0.170E-01 g(Stress)= 0.000E+00 ortho =-0.125E-03 gamma = 0.52548 trial = 0.21428 opt step = 0.55947 (harmonic = 0.55947) maximal distance =0.01365447 next E = -1366.948463 (d E = -0.00475) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1618699E-02 (-0.1103063E+00) number of electron 1119.9999815 magnetization augmentation part 69.9398849 magnetization free energy = -0.134517269011E+04 energy without entropy= -0.134513626719E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4238804E-02 (-0.3482197E-02) number of electron 1119.9999815 magnetization augmentation part 69.9932379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4900 0.4900 free energy = -0.134517692891E+04 energy without entropy= -0.134515196618E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3430092E-02 (-0.4144813E-03) number of electron 1119.9999816 magnetization augmentation part 69.8513778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5671 0.9959 0.1383 free energy = -0.134518035900E+04 energy without entropy= -0.134513174278E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.5070559E-02 (-0.1131587E-02) number of electron 1119.9999815 magnetization augmentation part 69.9617266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6489 1.3152 0.5021 0.1295 free energy = -0.134517528845E+04 energy without entropy= -0.134514320499E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3242436E-03 (-0.7472181E-03) number of electron 1119.9999815 magnetization augmentation part 69.9573700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8832 2.0481 0.9831 0.3712 0.1305 free energy = -0.134517496420E+04 energy without entropy= -0.134514200495E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.1181865E-03 (-0.1472981E-03) number of electron 1119.9999815 magnetization augmentation part 69.9445336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9382 2.2144 0.9946 0.9946 0.1306 0.3565 free energy = -0.134517484602E+04 energy without entropy= -0.134513930319E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9334297E-05 (-0.1748106E-04) number of electron 1119.9999815 magnetization augmentation part 69.9445336 magnetization free energy = -0.134517483668E+04 energy without entropy= -0.134513985391E+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 -40.1508 2 -40.0258 3 -39.8649 4 -39.8649 5 -44.3212 6 -44.3212 7 -42.9996 8 -42.9996 9 -42.9199 10 -42.9292 11 -41.4740 12 -41.4740 13 -39.9314 14 -39.9314 15 -42.8437 16 -42.8437 17 -94.9008 18 -94.9008 19 -94.9045 20 -94.9045 21 -99.5780 22 -99.5780 23 -99.0989 24 -99.0989 25 -96.5457 26 -96.5457 27 -98.3928 28 -98.3928 29 -96.1978 30 -96.1978 31 -98.2297 32 -98.2297 33 -74.7509 34 -74.7509 35 -74.7092 36 -74.7092 37 -74.6560 38 -74.6560 39 -74.7836 40 -74.7836 41 -74.8279 42 -74.8279 43 -74.6217 44 -74.6217 45 -74.0680 46 -74.0680 47 -74.0557 48 -74.0557 49 -76.2420 50 -75.8960 51 -75.8960 52 -76.0743 53 -76.0743 54 -78.6945 55 -78.6945 56 -79.0718 57 -79.0718 58 -78.9813 59 -78.9813 60 -79.2038 61 -79.2038 62 -78.6958 63 -78.6958 64 -78.7259 65 -78.7259 66 -79.4092 67 -79.4092 68 -78.5569 69 -78.5569 70 -79.3732 71 -80.3357 72 -80.3357 73 -79.3285 74 -79.3285 75 -79.3731 76 -79.3731 77 -80.0300 78 -80.0300 79 -79.2661 80 -75.7312 81 -75.7312 82 -77.8596 83 -77.8596 84 -76.0023 85 -76.0023 86 -77.9402 87 -77.9402 88 -75.9939 89 -75.9939 90 -77.9798 91 -77.9798 92 -76.1938 93 -76.1938 94 -78.1343 95 -78.1343 96 -75.7849 97 -75.7849 98 -78.0576 99 -78.0576 100 -75.8721 101 -75.8721 102 -77.9365 103 -77.9365 104 -76.3223 105 -76.3223 106 -77.7494 107 -77.7494 108 -75.6742 109 -75.6742 110 -77.4301 111 -77.4301 112 -76.6484 113 -78.5073 114 -79.0199 115 -78.2320 116 -76.2327 117 -76.4941 118 -77.5156 119 -77.5156 120 -80.2157 121 -80.2157 122 -77.7040 123 -77.7040 124 -76.2945 125 -76.2945 126 -78.1963 127 -78.1963 128 -76.7230 129 -76.7230 130 -78.8774 131 -78.8774 132 -77.1900 133 -77.1900 134 -80.6108 135 -80.6108 136 -77.8194 137 -77.8194 138 -79.6221 139 -77.8150 140 -77.2120 141 -40.0818 142 -40.2268 143 -39.3820 144 -39.3820 145 -39.3307 146 -39.3307 147 -39.6416 148 -39.6416 149 -39.2430 150 -39.2430 151 -43.3294 152 -43.1483 153 -43.2955 154 -43.2955 155 -43.5735 156 -43.5735 157 -43.1202 158 -43.1202 159 -42.9196 160 -42.9196 161 -43.0084 162 -43.0084 163 -43.1296 164 -43.1296 165 -43.5880 166 -43.5880 167 -42.8335 168 -42.8335 169 -43.0864 170 -43.1293 171 -40.5002 172 -41.6133 173 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-98.0947 251 -96.4440 252 -95.5556 253 -97.4427 254 -96.3531 255 -95.5311 256 -95.5311 257 -98.1814 258 -98.1814 259 -95.9206 260 -95.9206 E-fermi : -0.6556 XC(G=0): -5.2846 alpha+bet : -4.4302 Fermi energy: -0.6556196429 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8086 2.00000 2 -33.3405 2.00000 3 -33.3404 2.00000 4 -33.2363 2.00000 5 -32.8236 2.00000 6 -32.7325 2.00000 7 -32.5953 2.00000 8 -32.5950 2.00000 9 -30.8437 2.00000 10 -30.7054 2.00000 11 -30.3936 2.00000 12 -30.3935 2.00000 13 -30.2577 2.00000 14 -29.8320 2.00000 15 -29.7860 2.00000 16 -29.7858 2.00000 17 -28.0164 2.00000 18 -28.0092 2.00000 19 -27.4513 2.00000 20 -27.4458 2.00000 21 -26.7656 2.00000 22 -26.7599 2.00000 23 -26.6354 2.00000 24 -26.6296 2.00000 25 -25.1706 2.00000 26 -25.1695 2.00000 27 -24.9368 2.00000 28 -24.9306 2.00000 29 -24.8587 2.00000 30 -24.8551 2.00000 31 -24.7633 2.00000 32 -24.7612 2.00000 33 -24.5830 2.00000 34 -24.5801 2.00000 35 -24.5531 2.00000 36 -24.5478 2.00000 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0.004819 2.76893 11.01061 1.99112 -0.002202 0.005447 0.004819 1.64149 12.85962 12.02672 -0.007839 0.004356 0.005514 1.64149 3.19598 12.02672 -0.007839 -0.004356 0.005514 1.24148 8.02780 3.33934 -0.000136 0.000000 0.010484 7.45397 8.02780 4.94736 0.017343 0.000000 0.003554 2.74029 14.14286 3.70224 -0.005595 0.001729 -0.003970 2.74029 1.91274 3.70224 -0.005595 -0.001729 -0.003970 0.20250 0.00000 13.53370 -0.001417 0.000000 -0.008097 6.49795 0.00000 1.89763 0.000661 0.000000 0.008246 5.62970 8.02780 11.93538 0.010146 0.000000 -0.010479 6.42062 0.00000 14.92072 -0.026749 0.000000 0.016185 0.42348 0.00000 0.95756 0.006141 0.000000 0.006264 8.97037 8.02780 10.42565 0.006849 0.000000 -0.016413 1.55597 6.22245 14.09541 -0.009384 -0.002539 -0.017667 1.55597 9.83315 14.09541 -0.009384 0.002539 -0.017667 5.63183 5.89863 1.28613 0.004173 -0.003301 0.014740 5.63183 10.15697 1.28613 0.004173 0.003301 0.014740 4.41643 14.24454 11.42963 -0.005610 0.004030 0.007615 4.41643 1.81106 11.42963 -0.005610 -0.004030 0.007615 ----------------------------------------------------------------------------------- total drift: 0.064992 0.000000 0.243563 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9485013194 eV energy without entropy= -1366.9135185478 energy(sigma->0) = -1366.93100993 d Force = 0.1783793E-02[-0.452E-04, 0.361E-02] d Energy = 0.1843388E-02-0.596E-04 d Force = 0.3491811E+02[ 0.349E+02, 0.349E+02] d Ewald = 0.3491810E+02 0.110E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3187953E-02 (-0.4085515E-01) number of electron 1119.9999813 magnetization augmentation part 69.9498472 magnetization free energy = -0.134517803397E+04 energy without entropy= -0.134514325313E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.8694066E-03 (-0.9489948E-03) number of electron 1119.9999813 magnetization augmentation part 69.9517692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9645 0.9645 free energy = -0.134517890338E+04 energy without entropy= -0.134514452204E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.6537283E-04 (-0.5205242E-04) number of electron 1119.9999813 magnetization augmentation part 69.9517692 magnetization free energy = -0.134517896875E+04 energy without entropy= -0.134514187174E+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 -40.1482 2 -40.0216 3 -39.8614 4 -39.8614 5 -44.3245 6 -44.3245 7 -42.9990 8 -42.9990 9 -42.9198 10 -42.9290 11 -41.4731 12 -41.4731 13 -39.9286 14 -39.9286 15 -42.8446 16 -42.8446 17 -94.8971 18 -94.8971 19 -94.9004 20 -94.9004 21 -99.5793 22 -99.5793 23 -99.0994 24 -99.0994 25 -96.5445 26 -96.5445 27 -98.3927 28 -98.3927 29 -96.1957 30 -96.1957 31 -98.2297 32 -98.2297 33 -74.7449 34 -74.7449 35 -74.7046 36 -74.7046 37 -74.6502 38 -74.6502 39 -74.7777 40 -74.7777 41 -74.8214 42 -74.8214 43 -74.6166 44 -74.6166 45 -74.0625 46 -74.0625 47 -74.0589 48 -74.0589 49 -76.2366 50 -75.8928 51 -75.8928 52 -76.0714 53 -76.0714 54 -78.6917 55 -78.6917 56 -79.0700 57 -79.0700 58 -78.9850 59 -78.9850 60 -79.2039 61 -79.2039 62 -78.6958 63 -78.6958 64 -78.7262 65 -78.7262 66 -79.4116 67 -79.4116 68 -78.5603 69 -78.5603 70 -79.3746 71 -80.3374 72 -80.3374 73 -79.3288 74 -79.3288 75 -79.3743 76 -79.3743 77 -80.0338 78 -80.0338 79 -79.2682 80 -75.7245 81 -75.7245 82 -77.8560 83 -77.8560 84 -76.0007 85 -76.0007 86 -77.9436 87 -77.9436 88 -75.9896 89 -75.9896 90 -77.9786 91 -77.9786 92 -76.1937 93 -76.1937 94 -78.1317 95 -78.1317 96 -75.7805 97 -75.7805 98 -78.0567 99 -78.0567 100 -75.8715 101 -75.8715 102 -77.9365 103 -77.9365 104 -76.3245 105 -76.3245 106 -77.7493 107 -77.7493 108 -75.6749 109 -75.6749 110 -77.4352 111 -77.4352 112 -76.6473 113 -78.5083 114 -79.0197 115 -78.2328 116 -76.2312 117 -76.4917 118 -77.5147 119 -77.5147 120 -80.2190 121 -80.2190 122 -77.7040 123 -77.7040 124 -76.2927 125 -76.2927 126 -78.1966 127 -78.1966 128 -76.7191 129 -76.7191 130 -78.8764 131 -78.8764 132 -77.1911 133 -77.1911 134 -80.6126 135 -80.6126 136 -77.8183 137 -77.8183 138 -79.6255 139 -77.8161 140 -77.2099 141 -40.0769 142 -40.2228 143 -39.3775 144 -39.3775 145 -39.3277 146 -39.3277 147 -39.6414 148 -39.6414 149 -39.2409 150 -39.2409 151 -43.3307 152 -43.1465 153 -43.2943 154 -43.2943 155 -43.5713 156 -43.5713 157 -43.1190 158 -43.1190 159 -42.9231 160 -42.9231 161 -43.0141 162 -43.0141 163 -43.1329 164 -43.1329 165 -43.5921 166 -43.5921 167 -42.8407 168 -42.8407 169 -43.0867 170 -43.1394 171 -40.5035 172 -41.6167 173 -40.5171 174 -42.5143 175 -42.6080 176 -40.7575 177 -39.8350 178 -40.2948 179 -42.9157 180 -42.5603 181 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1.22158 0.00000 11.87019 -0.004246 0.000000 0.010939 4.65927 8.02780 13.80116 -0.001194 0.000000 -0.011978 4.44510 0.00000 4.62143 -0.005153 0.000000 0.013818 2.66280 0.00000 11.11893 0.008064 0.000000 -0.012807 3.30641 8.02780 14.63432 0.007023 0.000000 -0.003635 8.00701 8.02780 1.57546 0.006182 0.000000 -0.006772 4.48731 8.02780 4.04707 -0.014990 0.000000 0.006722 5.55349 13.12673 4.34576 0.006314 0.004106 -0.010457 5.55349 2.92887 4.34576 0.006314 -0.004106 -0.010457 0.01805 0.00000 4.08160 -0.007352 0.000000 -0.011084 7.09159 0.00000 11.85076 0.000945 0.000000 0.006127 8.43761 8.02780 14.26836 0.007104 0.000000 -0.021866 3.39590 0.00000 14.12964 -0.002752 0.000000 -0.009678 3.42917 0.00000 1.26889 -0.011488 0.000000 0.001701 2.38493 8.02780 11.70915 -0.003318 0.000000 -0.011999 4.43474 4.99114 14.21990 0.000691 0.002010 0.013917 4.43474 11.06446 14.21990 0.000691 -0.002010 0.013917 2.76866 5.04424 1.99140 -0.002941 -0.006630 0.002532 2.76866 11.01136 1.99140 -0.002941 0.006630 0.002532 1.64143 12.85943 12.02695 -0.008480 0.005027 0.004727 1.64143 3.19617 12.02695 -0.008480 -0.005027 0.004727 1.24100 8.02780 3.33934 0.000387 0.000000 0.011706 7.45359 8.02780 4.94782 0.017462 0.000000 0.004482 2.73991 14.14272 3.70112 -0.005308 0.001917 -0.001876 2.73991 1.91288 3.70112 -0.005308 -0.001917 -0.001876 0.20220 0.00000 13.53403 -0.000422 0.000000 -0.008893 6.49730 0.00000 1.89827 0.000861 0.000000 0.007218 5.62954 8.02780 11.93548 0.011126 0.000000 -0.010981 6.41956 0.00000 14.92088 -0.025527 0.000000 0.015735 0.42296 0.00000 0.95772 0.005351 0.000000 0.005629 8.96998 8.02780 10.42521 0.007586 0.000000 -0.017254 1.55592 6.22254 14.09495 -0.009831 -0.002917 -0.016738 1.55592 9.83306 14.09495 -0.009831 0.002917 -0.016738 5.63141 5.89873 1.28618 0.003517 -0.002918 0.013917 5.63141 10.15687 1.28618 0.003517 0.002918 0.013917 4.41632 14.24467 11.42962 -0.006185 0.004123 0.006688 4.41632 1.81093 11.42962 -0.006185 -0.004123 0.006688 ----------------------------------------------------------------------------------- total drift: 0.063483 0.000000 0.213795 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9514295404 eV energy without entropy= -1366.9143325342 energy(sigma->0) = -1366.93288104 d Force = 0.2829131E-02[ 0.244E-02, 0.322E-02] d Energy = 0.2928221E-02-0.991E-04 d Force = 0.2100256E+02[ 0.210E+02, 0.210E+02] d Ewald = 0.2100255E+02 0.323E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002928 1 .order -0.002829 -0.003216 -0.002442 (g-gl).g = 0.217E-01 g.g = 0.204E-01 gl.gl = 0.170E-01 g(Force) = 0.204E-01 g(Stress)= 0.000E+00 ortho =-0.131E-03 gamma = 1.27581 trial = 0.15856 opt step = 0.63425 (harmonic = 0.65893) maximal distance =0.02179629 next E = -1366.955184 (d E = -0.00668) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6073539E-03 (-0.3670431E+00) number of electron 1119.9999809 magnetization augmentation part 69.9702004 magnetization free energy = -0.134517951073E+04 energy without entropy= -0.134514804259E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1295744E-01 (-0.8280634E-02) number of electron 1119.9999810 magnetization augmentation part 69.8546220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3500 0.3500 free energy = -0.134519246817E+04 energy without entropy= -0.134514372740E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3015497E-02 (-0.7491081E-03) number of electron 1119.9999809 magnetization augmentation part 70.0427833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6007 1.0443 0.1572 free energy = -0.134519548366E+04 energy without entropy= -0.134518374845E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.8413145E-02 (-0.2698122E-03) number of electron 1119.9999809 magnetization augmentation part 69.9859681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 1.8050 0.9965 0.1669 free energy = -0.134518707052E+04 energy without entropy= -0.134515948524E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2587485E-03 (-0.6031476E-03) number of electron 1119.9999810 magnetization augmentation part 69.9178389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9252 2.1661 1.0188 0.1691 0.3470 free energy = -0.134518732927E+04 energy without entropy= -0.134514645844E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.4610337E-03 (-0.7332512E-03) number of electron 1119.9999810 magnetization augmentation part 69.9252879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8650 2.2876 0.9512 0.6556 0.1682 0.2626 free energy = -0.134518686823E+04 energy without entropy= -0.134514714117E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.5609333E-03 (-0.6198554E-04) number of electron 1119.9999810 magnetization augmentation part 69.9502980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9741 2.4664 0.9958 0.9958 0.9412 0.1683 0.2768 free energy = -0.134518630730E+04 energy without entropy= -0.134515106091E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1327533E-03 (-0.9163329E-05) number of electron 1119.9999810 magnetization augmentation part 69.9403135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0404 2.5655 1.2906 1.2906 0.9644 0.7316 0.1683 0.2722 free energy = -0.134518644005E+04 energy without entropy= -0.134514926097E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1292355E-03 (-0.1001619E-04) number of electron 1119.9999810 magnetization augmentation part 69.9534411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0707 2.5695 1.4581 1.4581 0.9238 0.8576 0.8576 0.1683 0.2724 free energy = -0.134518631082E+04 energy without entropy= -0.134515165628E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1099690E-04 (-0.2664756E-05) number of electron 1119.9999810 magnetization augmentation part 69.9534411 magnetization free energy = -0.134518632181E+04 energy without entropy= -0.134515125887E+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 -40.1456 2 -40.0068 3 -39.8545 4 -39.8545 5 -44.3286 6 -44.3286 7 -42.9856 8 -42.9856 9 -42.9094 10 -42.9191 11 -41.4733 12 -41.4733 13 -39.9232 14 -39.9232 15 -42.8421 16 -42.8421 17 -94.8992 18 -94.8992 19 -94.8993 20 -94.8993 21 -99.5707 22 -99.5707 23 -99.0906 24 -99.0906 25 -96.5474 26 -96.5474 27 -98.3882 28 -98.3882 29 -96.1873 30 -96.1873 31 -98.2266 32 -98.2266 33 -74.7327 34 -74.7327 35 -74.7095 36 -74.7095 37 -74.6538 38 -74.6538 39 -74.7713 40 -74.7713 41 -74.8064 42 -74.8064 43 -74.6090 44 -74.6090 45 -74.0770 46 -74.0770 47 -74.0752 48 -74.0752 49 -76.2216 50 -75.8853 51 -75.8853 52 -76.0668 53 -76.0668 54 -78.6762 55 -78.6762 56 -79.0552 57 -79.0552 58 -78.9862 59 -78.9862 60 -79.1958 61 -79.1958 62 -78.6883 63 -78.6883 64 -78.7175 65 -78.7175 66 -79.4084 67 -79.4084 68 -78.5600 69 -78.5600 70 -79.3718 71 -80.3366 72 -80.3366 73 -79.3195 74 -79.3195 75 -79.3721 76 -79.3721 77 -80.0394 78 -80.0394 79 -79.2703 80 -75.7073 81 -75.7073 82 -77.8407 83 -77.8407 84 -75.9988 85 -75.9988 86 -77.9482 87 -77.9482 88 -75.9849 89 -75.9849 90 -77.9692 91 -77.9692 92 -76.2003 93 -76.2003 94 -78.1193 95 -78.1193 96 -75.7705 97 -75.7705 98 -78.0488 99 -78.0488 100 -75.8676 101 -75.8676 102 -77.9321 103 -77.9321 104 -76.3332 105 -76.3332 106 -77.7487 107 -77.7487 108 -75.6766 109 -75.6766 110 -77.4481 111 -77.4481 112 -76.6469 113 -78.5067 114 -79.0129 115 -78.2260 116 -76.2314 117 -76.4871 118 -77.5162 119 -77.5162 120 -80.2212 121 -80.2212 122 -77.7051 123 -77.7051 124 -76.2909 125 -76.2909 126 -78.1921 127 -78.1921 128 -76.7114 129 -76.7114 130 -78.8677 131 -78.8677 132 -77.1967 133 -77.1967 134 -80.6096 135 -80.6096 136 -77.8169 137 -77.8169 138 -79.6287 139 -77.8201 140 -77.2088 141 -40.0639 142 -40.2080 143 -39.3652 144 -39.3652 145 -39.3230 146 -39.3230 147 -39.6427 148 -39.6427 149 -39.2316 150 -39.2316 151 -43.3251 152 -43.1400 153 -43.2850 154 -43.2850 155 -43.5597 156 -43.5597 157 -43.1056 158 -43.1056 159 -42.9204 160 -42.9204 161 -43.0169 162 -43.0169 163 -43.1410 164 -43.1410 165 -43.5991 166 -43.5991 167 -42.8537 168 -42.8537 169 -43.0842 170 -43.1644 171 -40.5156 172 -41.6232 173 -40.5138 174 -42.5148 175 -42.6015 176 -40.7373 177 -39.8444 178 -40.3045 179 -42.9113 180 -42.5525 181 -40.1714 182 -40.3884 183 -40.8851 184 -40.8851 185 -43.1911 186 -43.1911 187 -40.6208 188 -40.6208 189 -40.8390 190 -40.8390 191 -43.3531 192 -43.3531 193 -41.4428 194 -41.4428 195 -39.9859 196 -39.9859 197 -41.1823 198 -41.1823 199 -39.8866 200 -39.8866 201 -41.8442 202 -41.8442 203 -40.3961 204 -40.3961 205 -42.3891 206 -42.3891 207 -40.5003 208 -40.5003 209 -42.1115 210 -42.1115 211 -40.8114 212 -40.8114 213 -43.8309 214 -43.8309 215 -41.2336 216 -41.2336 217 -40.0102 218 -40.0102 219 -44.0815 220 -44.0815 221 -41.4885 222 -41.4885 223 -42.9245 224 -40.9985 225 -40.9690 226 -43.4863 227 -41.4509 228 -40.9195 229 -41.1158 230 -40.0129 231 -39.8562 232 -39.8562 233 -40.1100 234 -38.1243 235 -37.5377 236 -37.0967 237 -40.5252 238 -37.9762 239 -37.0468 240 -37.0468 241 -40.6325 242 -40.6325 243 -37.6682 244 -37.6682 245 -98.6294 246 -98.3252 247 -98.1342 248 -98.1342 249 -96.1043 250 -98.0895 251 -96.4443 252 -95.5604 253 -97.4418 254 -96.3596 255 -95.5312 256 -95.5312 257 -98.1876 258 -98.1876 259 -95.9187 260 -95.9187 E-fermi : -0.6581 XC(G=0): -5.2868 alpha+bet : -4.4302 Fermi energy: -0.6580532740 k-point 1 : 0.0000 0.0000 0.0000 band 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14.10244 14.16811 -0.003884 0.008012 0.001174 0.34874 2.13304 1.42757 0.002744 -0.025362 -0.013098 0.34874 13.92256 1.42757 0.002744 0.025362 -0.013098 8.92040 9.94801 11.60443 0.006112 -0.006389 -0.002417 8.92040 6.10759 11.60443 0.006112 0.006389 -0.002417 1.25461 5.95834 16.32449 -0.001843 -0.006988 0.015293 1.25461 10.09726 16.32449 -0.001843 0.006988 0.015293 4.73257 13.86274 9.46399 0.015299 0.003657 -0.020864 4.73257 2.19286 9.46399 0.015299 -0.003657 -0.020864 9.53972 6.39524 17.04190 -0.018319 0.022018 -0.003818 9.53972 9.66036 17.04190 -0.018319 -0.022018 -0.003818 6.09482 14.26804 8.84834 0.030964 0.008855 0.004435 6.09482 1.78756 8.84834 0.030964 -0.008855 0.004435 6.81445 2.25820 17.10691 0.088927 0.014002 0.020022 6.81445 13.79740 17.10691 0.088927 -0.014002 0.020022 9.41395 10.00727 9.17918 -0.025683 -0.013881 0.020776 9.41395 6.04833 9.17918 -0.025683 0.013881 0.020776 5.47327 1.61270 16.58992 0.041341 0.000748 -0.009349 5.47327 14.44290 16.58992 0.041341 -0.000748 -0.009349 1.28100 9.76670 8.72365 0.005827 0.014325 -0.010355 1.28100 6.28890 8.72365 0.005827 -0.014325 -0.010355 9.29211 2.04370 13.89051 -0.002659 0.011690 -0.002242 9.29211 14.01190 13.89051 -0.002659 -0.011690 -0.002242 7.14642 2.19972 1.68877 -0.006528 -0.009916 0.000861 7.14642 13.85588 1.68877 -0.006528 0.009916 0.000861 6.20526 10.05272 11.96996 -0.002082 0.021516 -0.006618 6.20526 6.00288 11.96996 -0.002082 -0.021516 -0.006618 0.10722 3.20303 14.86714 -0.014337 0.005575 -0.003348 0.10722 12.85257 14.86714 -0.014337 -0.005575 -0.003348 6.73643 3.73301 1.38547 0.037913 -0.009422 0.016302 6.73643 12.32259 1.38547 0.037913 0.009422 0.016302 5.99081 11.27951 11.03571 0.003271 -0.002646 0.000494 5.99081 4.77609 11.03571 0.003271 0.002646 0.000494 5.76752 0.00000 3.77330 0.039082 0.000000 -0.083154 1.22101 0.00000 11.87020 -0.001047 0.000000 -0.003210 4.65731 8.02780 13.80061 -0.002107 0.000000 -0.025662 4.44277 0.00000 4.62285 -0.045548 0.000000 0.011295 2.66276 0.00000 11.11902 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4.94919 0.016270 0.000000 0.001096 2.73876 14.14230 3.69773 -0.006062 0.000706 -0.000726 2.73876 1.91330 3.69773 -0.006062 -0.000706 -0.000726 0.20129 0.00000 13.53503 0.002292 0.000000 -0.013356 6.49536 0.00000 1.90019 0.000436 0.000000 0.005880 5.62908 8.02780 11.93579 0.011912 0.000000 -0.011266 6.41637 0.00000 14.92134 -0.023183 0.000000 0.012932 0.42142 0.00000 0.95820 0.003420 0.000000 0.002829 8.96882 8.02780 10.42390 0.007651 0.000000 -0.019007 1.55574 6.22280 14.09359 -0.011301 -0.003758 -0.016575 1.55574 9.83280 14.09359 -0.011301 0.003758 -0.016575 5.63016 5.89903 1.28630 0.004084 -0.003313 0.015151 5.63016 10.15657 1.28630 0.004084 0.003313 0.015151 4.41601 14.24506 11.42958 -0.008275 0.004044 0.003381 4.41601 1.81054 11.42958 -0.008275 -0.004044 0.003381 ----------------------------------------------------------------------------------- total drift: 0.099066 0.000000 0.259340 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9551536250 eV energy without entropy= -1366.9200906852 energy(sigma->0) = -1366.93762216 d Force = 0.3898740E-02[ 0.471E-03, 0.733E-02] d Energy = 0.3724085E-02 0.175E-03 d Force = 0.6303336E+02[ 0.631E+02, 0.630E+02] d Ewald = 0.6303329E+02 0.719E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4131807E-02 (-0.8380528E-01) number of electron 1119.9999814 magnetization augmentation part 69.9467089 magnetization free energy = -0.134519044263E+04 energy without entropy= -0.134515443067E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2925296E-02 (-0.2031530E-02) number of electron 1119.9999814 magnetization augmentation part 69.9917621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4179 0.4179 free energy = -0.134519336792E+04 energy without entropy= -0.134516711083E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1313021E-02 (-0.2106826E-03) number of electron 1119.9999815 magnetization augmentation part 69.8869332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5784 1.0182 0.1386 free energy = -0.134519468094E+04 energy without entropy= -0.134514938771E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.2583432E-02 (-0.6225518E-04) number of electron 1119.9999814 magnetization augmentation part 69.9628205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8403 1.4482 0.9400 0.1327 free energy = -0.134519209751E+04 energy without entropy= -0.134515946823E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.5685864E-04 (-0.1578075E-03) number of electron 1119.9999814 magnetization augmentation part 69.9514137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8870 2.0395 1.0043 0.1325 0.3719 free energy = -0.134519215437E+04 energy without entropy= -0.134515707491E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.7379310E-04 (-0.1356489E-03) number of electron 1119.9999814 magnetization augmentation part 69.9505027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9068 2.1684 0.9516 0.9516 0.1326 0.3295 free energy = -0.134519208058E+04 energy without entropy= -0.134515679835E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1001706E-04 (-0.1072043E-04) number of electron 1119.9999814 magnetization augmentation part 69.9505027 magnetization free energy = -0.134519207056E+04 energy without entropy= -0.134515738402E+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 -40.1481 2 -40.0090 3 -39.8613 4 -39.8613 5 -44.3277 6 -44.3277 7 -42.9855 8 -42.9855 9 -42.9096 10 -42.9159 11 -41.4751 12 -41.4751 13 -39.9265 14 -39.9265 15 -42.8403 16 -42.8403 17 -94.9013 18 -94.9013 19 -94.8999 20 -94.8999 21 -99.5725 22 -99.5725 23 -99.0896 24 -99.0896 25 -96.5516 26 -96.5516 27 -98.3882 28 -98.3882 29 -96.1902 30 -96.1902 31 -98.2253 32 -98.2253 33 -74.7369 34 -74.7369 35 -74.7196 36 -74.7196 37 -74.6507 38 -74.6507 39 -74.7753 40 -74.7753 41 -74.8110 42 -74.8110 43 -74.6141 44 -74.6141 45 -74.0711 46 -74.0711 47 -74.0681 48 -74.0681 49 -76.2211 50 -75.8890 51 -75.8890 52 -76.0692 53 -76.0692 54 -78.6692 55 -78.6692 56 -79.0577 57 -79.0577 58 -78.9879 59 -78.9879 60 -79.1954 61 -79.1954 62 -78.6835 63 -78.6835 64 -78.7209 65 -78.7209 66 -79.4086 67 -79.4086 68 -78.5633 69 -78.5633 70 -79.3710 71 -80.3363 72 -80.3363 73 -79.3190 74 -79.3190 75 -79.3699 76 -79.3699 77 -80.0401 78 -80.0401 79 -79.2681 80 -75.7105 81 -75.7105 82 -77.8435 83 -77.8435 84 -76.0082 85 -76.0082 86 -77.9519 87 -77.9519 88 -75.9889 89 -75.9889 90 -77.9675 91 -77.9675 92 -76.1988 93 -76.1988 94 -78.1202 95 -78.1202 96 -75.7702 97 -75.7702 98 -78.0485 99 -78.0485 100 -75.8690 101 -75.8690 102 -77.9295 103 -77.9295 104 -76.3378 105 -76.3378 106 -77.7481 107 -77.7481 108 -75.6838 109 -75.6838 110 -77.4439 111 -77.4439 112 -76.6514 113 -78.5050 114 -79.0108 115 -78.2297 116 -76.2343 117 -76.4853 118 -77.5186 119 -77.5186 120 -80.2192 121 -80.2192 122 -77.7057 123 -77.7057 124 -76.2930 125 -76.2930 126 -78.1925 127 -78.1925 128 -76.7130 129 -76.7130 130 -78.8654 131 -78.8654 132 -77.2018 133 -77.2018 134 -80.6070 135 -80.6070 136 -77.8176 137 -77.8176 138 -79.6251 139 -77.8177 140 -77.2100 141 -40.0608 142 -40.2072 143 -39.3748 144 -39.3748 145 -39.3261 146 -39.3261 147 -39.6420 148 -39.6420 149 -39.2241 150 -39.2241 151 -43.3186 152 -43.1431 153 -43.2855 154 -43.2855 155 -43.5613 156 -43.5613 157 -43.1084 158 -43.1084 159 -42.9237 160 -42.9237 161 -43.0157 162 -43.0157 163 -43.1373 164 -43.1373 165 -43.6011 166 -43.6011 167 -42.8495 168 -42.8495 169 -43.0862 170 -43.1602 171 -40.5250 172 -41.6186 173 -40.5133 174 -42.5131 175 -42.5996 176 -40.7489 177 -39.8481 178 -40.3005 179 -42.9048 180 -42.5600 181 -40.1794 182 -40.3811 183 -40.8822 184 -40.8822 185 -43.1892 186 -43.1892 187 -40.6188 188 -40.6188 189 -40.8411 190 -40.8411 191 -43.3497 192 -43.3497 193 -41.4448 194 -41.4448 195 -39.9951 196 -39.9951 197 -41.1861 198 -41.1861 199 -39.8833 200 -39.8833 201 -41.8381 202 -41.8381 203 -40.3851 204 -40.3851 205 -42.3811 206 -42.3811 207 -40.5057 208 -40.5057 209 -42.1089 210 -42.1089 211 -40.8183 212 -40.8183 213 -43.8315 214 -43.8315 215 -41.2378 216 -41.2378 217 -40.0168 218 -40.0168 219 -44.0871 220 -44.0871 221 -41.4868 222 -41.4868 223 -42.9102 224 -40.9965 225 -40.9699 226 -43.4820 227 -41.4480 228 -40.9172 229 -41.1136 230 -40.0123 231 -39.8543 232 -39.8543 233 -40.1086 234 -38.1268 235 -37.5401 236 -37.0997 237 -40.5225 238 -37.9765 239 -37.0485 240 -37.0485 241 -40.6305 242 -40.6305 243 -37.6694 244 -37.6694 245 -98.6276 246 -98.3221 247 -98.1329 248 -98.1329 249 -96.1074 250 -98.0888 251 -96.4443 252 -95.5668 253 -97.4403 254 -96.3640 255 -95.5338 256 -95.5338 257 -98.1850 258 -98.1850 259 -95.9197 260 -95.9197 E-fermi : -0.6565 XC(G=0): -5.2902 alpha+bet : -4.4302 Fermi energy: -0.6564712697 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8129 2.00000 2 -33.3434 2.00000 3 -33.3433 2.00000 4 -33.2332 2.00000 5 -32.8233 2.00000 6 -32.7389 2.00000 7 -32.5929 2.00000 8 -32.5926 2.00000 9 -30.8452 2.00000 10 -30.7079 2.00000 11 -30.3954 2.00000 12 -30.3953 2.00000 13 -30.2653 2.00000 14 -29.8373 2.00000 15 -29.7830 2.00000 16 -29.7828 2.00000 17 -28.0218 2.00000 18 -28.0147 2.00000 19 -27.4465 2.00000 20 -27.4411 2.00000 21 -26.7643 2.00000 22 -26.7586 2.00000 23 -26.6295 2.00000 24 -26.6238 2.00000 25 -25.1713 2.00000 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-0.017431 -0.002110 6.09487 14.26799 8.84903 0.011550 -0.001481 -0.003515 6.09487 1.78761 8.84903 0.011550 0.001481 -0.003515 6.81849 2.26119 17.11241 0.053231 0.010212 0.028743 6.81849 13.79441 17.11241 0.053231 -0.010212 0.028743 9.41529 10.00373 9.17953 -0.013865 -0.009276 0.007448 9.41529 6.05187 9.17953 -0.013865 0.009276 0.007448 5.48120 1.61366 16.58783 0.035094 -0.008073 -0.018285 5.48120 14.44194 16.58783 0.035094 0.008073 -0.018285 1.28264 9.76698 8.72249 0.007527 0.013287 -0.010244 1.28264 6.28862 8.72249 0.007527 -0.013287 -0.010244 9.29251 2.04393 13.89085 -0.003854 0.002892 -0.005392 9.29251 14.01167 13.89085 -0.003854 -0.002892 -0.005392 7.14596 2.19981 1.68907 -0.012246 -0.013714 -0.005255 7.14596 13.85579 1.68907 -0.012246 0.013714 -0.005255 6.20491 10.05283 11.97024 -0.003486 0.008095 -0.005555 6.20491 6.00277 11.97024 -0.003486 -0.008095 -0.005555 0.10657 3.20314 14.86715 -0.010048 0.009321 0.002413 0.10657 12.85246 14.86715 -0.010048 -0.009321 0.002413 6.73580 3.73335 1.38558 0.017868 0.003317 -0.004603 6.73580 12.32225 1.38558 0.017868 -0.003317 -0.004603 5.99116 11.27913 11.03549 0.004266 -0.004080 0.006380 5.99116 4.77647 11.03549 0.004266 0.004080 0.006380 5.76623 0.00000 3.77354 0.027292 0.000000 -0.047383 1.22073 0.00000 11.87017 0.003969 0.000000 -0.011157 4.65639 8.02780 13.80011 -0.002169 0.000000 -0.025640 4.44124 0.00000 4.62362 -0.041985 0.000000 0.013573 2.66260 0.00000 11.11888 -0.021159 0.000000 -0.019645 3.30461 8.02780 14.63569 -0.007632 0.000000 -0.012807 8.00976 8.02780 1.56958 -0.009471 0.000000 -0.003507 4.48471 8.02780 4.04477 -0.013704 0.000000 0.016195 5.55190 13.12854 4.34484 0.003921 0.001333 -0.005130 5.55190 2.92706 4.34484 0.003921 -0.001333 -0.005130 0.01475 0.00000 4.07922 -0.005495 0.000000 0.000938 7.09172 0.00000 11.85055 0.000592 0.000000 0.001570 8.43768 8.02780 14.26758 0.006910 0.000000 -0.021857 3.39361 0.00000 14.12899 -0.000316 0.000000 0.001854 3.42488 0.00000 1.26601 -0.007099 0.000000 -0.000947 2.38443 8.02780 11.70704 -0.004725 0.000000 -0.012891 4.43466 4.99058 14.22314 0.000946 0.003674 0.011997 4.43466 11.06502 14.22314 0.000946 -0.003674 0.011997 2.76747 5.04094 1.99269 0.002237 0.000997 0.004032 2.76747 11.01466 1.99269 0.002237 -0.000997 0.004032 1.64111 12.85870 12.02797 -0.007217 0.004520 -0.003671 1.64111 3.19690 12.02797 -0.007217 -0.004520 -0.003671 1.23889 8.02780 3.33943 0.003480 0.000000 0.006925 7.45208 8.02780 4.94983 0.014720 0.000000 0.003259 2.73817 14.14211 3.69617 -0.005657 0.000323 0.000795 2.73817 1.91349 3.69617 -0.005657 -0.000323 0.000795 0.20090 0.00000 13.53535 0.001946 0.000000 -0.012689 6.49447 0.00000 1.90113 -0.000626 0.000000 0.008704 5.62898 8.02780 11.93582 0.011768 0.000000 -0.010844 6.41468 0.00000 14.92168 -0.022181 0.000000 0.012654 0.42075 0.00000 0.95845 0.001799 0.000000 0.001840 8.96837 8.02780 10.42311 0.006760 0.000000 -0.019992 1.55554 6.22288 14.09280 -0.011564 -0.003482 -0.016789 1.55554 9.83272 14.09280 -0.011564 0.003482 -0.016789 5.62963 5.89914 1.28651 0.001878 -0.002502 0.014347 5.62963 10.15646 1.28651 0.001878 0.002502 0.014347 4.41579 14.24528 11.42960 -0.007737 0.004430 0.004969 4.41579 1.81032 11.42960 -0.007737 -0.004430 0.004969 ----------------------------------------------------------------------------------- total drift: 0.076939 0.000000 0.242215 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9591261137 eV energy without entropy= -1366.9244395778 energy(sigma->0) = -1366.94178285 d Force = 0.3939987E-02[ 0.299E-02, 0.489E-02] d Energy = 0.3972489E-02-0.325E-04 d Force = 0.2992585E+02[ 0.299E+02, 0.299E+02] d Ewald = 0.2992585E+02-0.171E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003972 1 .order -0.003940 -0.004892 -0.002988 (g-gl).g = 0.216E-01 g.g = 0.226E-01 gl.gl = 0.204E-01 g(Force) = 0.226E-01 g(Stress)= 0.000E+00 ortho = 0.990E-03 gamma = 1.05709 trial = 0.20680 opt step = 0.53126 (harmonic = 0.53126) maximal distance =0.02035899 next E = -1366.961438 (d E = -0.00628) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1263241E-02 (-0.2063853E+00) number of electron 1119.9999824 magnetization augmentation part 69.9433885 magnetization free energy = -0.134519334382E+04 energy without entropy= -0.134515675332E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6513021E-02 (-0.5054228E-02) number of electron 1119.9999824 magnetization augmentation part 70.0026041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4894 0.4894 free energy = -0.134519985684E+04 energy without entropy= -0.134517643648E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.5070453E-02 (-0.5137629E-03) number of electron 1119.9999825 magnetization augmentation part 69.8378506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5793 1.0217 0.1368 free energy = -0.134520492729E+04 energy without entropy= -0.134515470949E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.7434811E-02 (-0.1694200E-03) number of electron 1119.9999824 magnetization augmentation part 69.9696713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8707 1.5447 0.9384 0.1291 free energy = -0.134519749248E+04 energy without entropy= -0.134516650651E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2183203E-04 (-0.2553914E-03) number of electron 1119.9999824 magnetization augmentation part 69.9484876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8898 2.0237 0.9905 0.1289 0.4160 free energy = -0.134519751431E+04 energy without entropy= -0.134516189950E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.9117778E-04 (-0.3114564E-03) number of electron 1119.9999824 magnetization augmentation part 69.9479760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9003 2.1591 0.9460 0.9460 0.1289 0.3216 free energy = -0.134519742313E+04 energy without entropy= -0.134516166349E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.5231012E-04 (-0.4710368E-04) number of electron 1119.9999824 magnetization augmentation part 69.9479760 magnetization free energy = -0.134519737082E+04 energy without entropy= -0.134516257980E+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 -40.1516 2 -40.0128 3 -39.8721 4 -39.8721 5 -44.3275 6 -44.3275 7 -42.9867 8 -42.9867 9 -42.9114 10 -42.9118 11 -41.4781 12 -41.4781 13 -39.9318 14 -39.9318 15 -42.8384 16 -42.8384 17 -94.9032 18 -94.9032 19 -94.9008 20 -94.9008 21 -99.5765 22 -99.5765 23 -99.0890 24 -99.0890 25 -96.5578 26 -96.5578 27 -98.3892 28 -98.3892 29 -96.1960 30 -96.1960 31 -98.2239 32 -98.2239 33 -74.7427 34 -74.7427 35 -74.7360 36 -74.7360 37 -74.6460 38 -74.6460 39 -74.7809 40 -74.7809 41 -74.8180 42 -74.8180 43 -74.6216 44 -74.6216 45 -74.0615 46 -74.0615 47 -74.0560 48 -74.0560 49 -76.2205 50 -75.8953 51 -75.8953 52 -76.0725 53 -76.0725 54 -78.6592 55 -78.6592 56 -79.0629 57 -79.0629 58 -78.9918 59 -78.9918 60 -79.1960 61 -79.1960 62 -78.6767 63 -78.6767 64 -78.7273 65 -78.7273 66 -79.4100 67 -79.4100 68 -78.5695 69 -78.5695 70 -79.3710 71 -80.3364 72 -80.3364 73 -79.3192 74 -79.3192 75 -79.3674 76 -79.3674 77 -80.0422 78 -80.0422 79 -79.2651 80 -75.7159 81 -75.7159 82 -77.8483 83 -77.8483 84 -76.0236 85 -76.0236 86 -77.9588 87 -77.9588 88 -75.9944 89 -75.9944 90 -77.9659 91 -77.9659 92 -76.1962 93 -76.1962 94 -78.1224 95 -78.1224 96 -75.7697 97 -75.7697 98 -78.0490 99 -78.0490 100 -75.8728 101 -75.8728 102 -77.9260 103 -77.9260 104 -76.3457 105 -76.3457 106 -77.7475 107 -77.7475 108 -75.6955 109 -75.6955 110 -77.4379 111 -77.4379 112 -76.6589 113 -78.5029 114 -79.0084 115 -78.2370 116 -76.2391 117 -76.4822 118 -77.5227 119 -77.5227 120 -80.2172 121 -80.2172 122 -77.7073 123 -77.7073 124 -76.2961 125 -76.2961 126 -78.1940 127 -78.1940 128 -76.7155 129 -76.7155 130 -78.8624 131 -78.8624 132 -77.2104 133 -77.2104 134 -80.6036 135 -80.6036 136 -77.8187 137 -77.8187 138 -79.6204 139 -77.8144 140 -77.2118 141 -40.0564 142 -40.2069 143 -39.3908 144 -39.3908 145 -39.3310 146 -39.3310 147 -39.6410 148 -39.6410 149 -39.2127 150 -39.2127 151 -43.3098 152 -43.1490 153 -43.2871 154 -43.2871 155 -43.5648 156 -43.5648 157 -43.1142 158 -43.1142 159 -42.9303 160 -42.9303 161 -43.0151 162 -43.0151 163 -43.1319 164 -43.1319 165 -43.6054 166 -43.6054 167 -42.8439 168 -42.8439 169 -43.0900 170 -43.1539 171 -40.5406 172 -41.6119 173 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-98.0886 251 -96.4444 252 -95.5772 253 -97.4387 254 -96.3710 255 -95.5375 256 -95.5375 257 -98.1814 258 -98.1814 259 -95.9215 260 -95.9215 E-fermi : -0.6538 XC(G=0): -5.2905 alpha+bet : -4.4302 Fermi energy: -0.6538146152 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8101 2.00000 2 -33.3411 2.00000 3 -33.3410 2.00000 4 -33.2300 2.00000 5 -32.8223 2.00000 6 -32.7389 2.00000 7 -32.5910 2.00000 8 -32.5907 2.00000 9 -30.8496 2.00000 10 -30.7084 2.00000 11 -30.3976 2.00000 12 -30.3976 2.00000 13 -30.2689 2.00000 14 -29.8423 2.00000 15 -29.7859 2.00000 16 -29.7858 2.00000 17 -28.0174 2.00000 18 -28.0103 2.00000 19 -27.4429 2.00000 20 -27.4375 2.00000 21 -26.7693 2.00000 22 -26.7637 2.00000 23 -26.6302 2.00000 24 -26.6245 2.00000 25 -25.1725 2.00000 26 -25.1715 2.00000 27 -24.9451 2.00000 28 -24.9391 2.00000 29 -24.8588 2.00000 30 -24.8552 2.00000 31 -24.7637 2.00000 32 -24.7616 2.00000 33 -24.5940 2.00000 34 -24.5911 2.00000 35 -24.5548 2.00000 36 -24.5496 2.00000 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8.10647 13.44695 19.14720 0.029149 0.008864 0.002628 9.55216 1.88033 18.97978 0.010064 -0.007001 -0.010597 9.55216 14.17527 18.97978 0.010064 0.007001 -0.010597 1.53113 8.02780 6.05024 0.004153 0.000000 0.034691 0.83268 8.02780 7.45224 -0.004559 0.000000 -0.006616 6.90675 10.41961 2.70340 0.012968 -0.010359 0.010792 6.90675 5.63599 2.70340 0.012968 0.010359 0.010792 7.72713 9.80871 3.96323 0.002877 -0.004743 -0.022453 7.72713 6.24689 3.96323 0.002877 0.004743 -0.022453 2.58508 13.63824 6.37736 0.001298 -0.005885 -0.006260 2.58508 2.41736 6.37736 0.001298 0.005885 -0.006260 1.23438 14.32182 6.82022 -0.032353 0.017522 -0.010786 1.23438 1.73378 6.82022 -0.032353 -0.017522 -0.010786 8.00503 10.50386 7.26997 0.037677 -0.011159 0.000678 8.00503 5.55174 7.26997 0.037677 0.011159 0.000678 6.83360 9.69378 6.60025 -0.014534 -0.007814 0.014127 6.83360 6.36182 6.60025 -0.014534 0.007814 0.014127 0.74114 10.07091 3.88883 0.000517 -0.023156 0.006884 0.74114 5.98469 3.88883 0.000517 0.023156 0.006884 1.27149 11.21284 4.83333 -0.000142 -0.015993 -0.010279 1.27149 4.84276 4.83333 -0.000142 0.015993 -0.010279 2.48015 8.02780 1.61017 -0.000764 0.000000 0.023209 3.78170 8.02780 0.70461 0.016565 0.000000 0.008107 0.31447 0.00000 16.00073 -0.040473 0.000000 -0.047880 5.49713 8.02780 9.83531 0.003958 0.000000 0.002402 9.16625 0.00000 17.38466 0.027529 0.000000 -0.029291 6.39763 8.02780 8.56292 0.010259 0.000000 -0.001341 6.24881 0.00000 6.27421 -0.008352 0.000000 -0.007773 1.08874 0.00000 9.62314 -0.006273 0.000000 -0.029879 4.96687 8.02780 16.31627 -0.019657 0.000000 -0.027784 9.05775 8.02780 19.84988 -0.004999 0.000000 0.023248 5.75141 0.00000 7.74765 0.031893 0.000000 -0.029933 1.59906 0.00000 8.13348 0.023792 0.000000 -0.019492 4.44675 8.02780 17.79795 -0.016650 0.000000 0.010730 0.33342 8.02780 18.55549 -0.031340 0.000000 -0.001750 5.65218 2.49523 12.89961 -0.000735 0.001786 0.005577 5.65218 13.56037 12.89961 -0.000735 -0.001786 0.005577 1.34981 2.59475 2.54051 -0.007008 -0.007797 -0.010087 1.34981 13.46085 2.54051 -0.007008 0.007797 -0.010087 0.27865 10.38519 12.80375 -0.012026 -0.003784 -0.009043 0.27865 5.67041 12.80375 -0.012026 0.003784 -0.009043 6.43504 1.95277 14.16719 -0.004930 0.008277 -0.005705 6.43504 14.10283 14.16719 -0.004930 -0.008277 -0.005705 0.34674 2.13528 1.42613 0.009944 -0.006460 0.004001 0.34674 13.92032 1.42613 0.009944 0.006460 0.004001 8.91876 9.94927 11.60349 0.007800 -0.001651 -0.000155 8.91876 6.10633 11.60349 0.007800 0.001651 -0.000155 1.25586 5.96050 16.32462 0.023615 -0.008853 -0.042615 1.25586 10.09510 16.32462 0.023615 0.008853 -0.042615 4.73109 13.86264 9.46210 0.005170 -0.002429 -0.006891 4.73109 2.19296 9.46210 0.005170 0.002429 -0.006891 9.53929 6.39594 17.04017 0.015009 0.010390 0.000473 9.53929 9.65966 17.04017 0.015009 -0.010390 0.000473 6.09495 14.26791 8.85010 -0.018533 -0.017818 -0.016038 6.09495 1.78769 8.85010 -0.018533 0.017818 -0.016038 6.82484 2.26588 17.12104 -0.004989 0.003344 0.042201 6.82484 13.78972 17.12104 -0.004989 -0.003344 0.042201 9.41740 9.99818 9.18008 0.005493 -0.001301 -0.013460 9.41740 6.05742 9.18008 0.005493 0.001301 -0.013460 5.49363 1.61518 16.58456 0.027046 -0.019948 -0.030677 5.49363 14.44042 16.58456 0.027046 0.019948 -0.030677 1.28521 9.76742 8.72068 0.010296 0.012079 -0.009508 1.28521 6.28818 8.72068 0.010296 -0.012079 -0.009508 9.29315 2.04429 13.89139 -0.005513 -0.010863 -0.010438 9.29315 14.01131 13.89139 -0.005513 0.010863 -0.010438 7.14523 2.19996 1.68955 -0.021133 -0.020318 -0.015527 7.14523 13.85564 1.68955 -0.021133 0.020318 -0.015527 6.20437 10.05300 11.97067 -0.005597 -0.013039 -0.003997 6.20437 6.00260 11.97067 -0.005597 0.013039 -0.003997 0.10555 3.20331 14.86718 -0.003586 0.015011 0.011244 0.10555 12.85229 14.86718 -0.003586 -0.015011 0.011244 6.73482 3.73388 1.38576 -0.014408 0.023977 -0.038706 6.73482 12.32172 1.38576 -0.014408 -0.023977 -0.038706 5.99171 11.27854 11.03515 0.006339 -0.006746 0.016188 5.99171 4.77706 11.03515 0.006339 0.006746 0.016188 5.76419 0.00000 3.77391 0.009263 0.000000 0.007576 1.22030 0.00000 11.87012 0.011834 0.000000 -0.023590 4.65495 8.02780 13.79931 -0.002183 0.000000 -0.025896 4.43885 0.00000 4.62482 -0.035199 0.000000 0.016303 2.66234 0.00000 11.11864 -0.030916 0.000000 -0.020217 3.30349 8.02780 14.63623 0.014920 0.000000 -0.013406 8.01108 8.02780 1.56665 -0.015692 0.000000 0.000510 4.48326 8.02780 4.04378 -0.012525 0.000000 0.016600 5.55116 13.12946 4.34431 0.002731 0.000494 -0.004521 5.55116 2.92614 4.34431 0.002731 -0.000494 -0.004521 0.01302 0.00000 4.07804 -0.001837 0.000000 0.001446 7.09179 0.00000 11.85047 0.000726 0.000000 0.000010 8.43780 8.02780 14.26695 0.006167 0.000000 -0.020495 3.39246 0.00000 14.12865 -0.002375 0.000000 0.004599 3.42266 0.00000 1.26461 -0.005383 0.000000 -0.001919 2.38412 8.02780 11.70588 -0.003606 0.000000 -0.011940 4.43463 4.99034 14.22491 0.000167 0.008296 0.005165 4.43463 11.06526 14.22491 0.000167 -0.008296 0.005165 2.76687 5.03929 1.99338 0.002617 0.002233 0.001414 2.76687 11.01631 1.99338 0.002617 -0.002233 0.001414 1.64086 12.85840 12.02847 -0.006468 0.004348 -0.006775 1.64086 3.19720 12.02847 -0.006468 -0.004348 -0.006775 1.23788 8.02780 3.33954 0.005051 0.000000 0.008154 7.45151 8.02780 4.95084 0.012775 0.000000 0.006398 2.73724 14.14181 3.69372 -0.004490 -0.000215 0.003977 2.73724 1.91379 3.69372 -0.004490 0.000215 0.003977 0.20028 0.00000 13.53586 0.002657 0.000000 -0.012609 6.49307 0.00000 1.90261 -0.001775 0.000000 0.012433 5.62883 8.02780 11.93586 0.012203 0.000000 -0.011318 6.41201 0.00000 14.92222 -0.019829 0.000000 0.012452 0.41969 0.00000 0.95884 0.000004 0.000000 0.000318 8.96765 8.02780 10.42187 0.006817 0.000000 -0.021320 1.55524 6.22300 14.09156 -0.011224 -0.003873 -0.015249 1.55524 9.83260 14.09156 -0.011224 0.003873 -0.015249 5.62879 5.89931 1.28684 -0.000965 -0.001309 0.013147 5.62879 10.15629 1.28684 -0.000965 0.001309 0.013147 4.41544 14.24562 11.42962 -0.006103 0.004198 0.006512 4.41544 1.80998 11.42962 -0.006103 -0.004198 0.006512 ----------------------------------------------------------------------------------- total drift: -0.005533 0.000000 0.246361 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9616250754 eV energy without entropy= -1366.9268340570 energy(sigma->0) = -1366.94422957 d Force = 0.2526979E-02[ 0.366E-03, 0.469E-02] d Energy = 0.2498962E-02 0.280E-04 d Force = 0.4696895E+02[ 0.470E+02, 0.470E+02] d Ewald = 0.4696895E+02-0.486E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4646264E-02 (-0.1230265E+00) number of electron 1119.9999832 magnetization augmentation part 69.9590924 magnetization free energy = -0.134520206940E+04 energy without entropy= -0.134516865569E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4207264E-02 (-0.2920144E-02) number of electron 1119.9999832 magnetization augmentation part 69.8983147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3877 0.3877 free energy = -0.134520627666E+04 energy without entropy= -0.134516272479E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1912665E-02 (-0.2669189E-03) number of electron 1119.9999832 magnetization augmentation part 70.0140714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6223 1.0947 0.1499 free energy = -0.134520818933E+04 energy without entropy= -0.134518842278E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.3682725E-02 (-0.9721462E-04) number of electron 1119.9999832 magnetization augmentation part 69.9608840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0971 2.1318 1.0054 0.1542 free energy = -0.134520450660E+04 energy without entropy= -0.134517156061E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1338393E-03 (-0.1026938E-03) number of electron 1119.9999832 magnetization augmentation part 69.9377318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0116 2.1715 0.9865 0.7337 0.1548 free energy = -0.134520464044E+04 energy without entropy= -0.134516718512E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1220389E-03 (-0.2574809E-04) number of electron 1119.9999832 magnetization augmentation part 69.9500000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 2.2037 0.9794 0.9794 0.1548 0.5060 free energy = -0.134520451840E+04 energy without entropy= -0.134516929352E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2436849E-05 (-0.2067602E-04) number of electron 1119.9999832 magnetization augmentation part 69.9500000 magnetization free energy = -0.134520451596E+04 energy without entropy= -0.134516986890E+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 -40.1522 2 -40.0168 3 -39.8721 4 -39.8721 5 -44.3267 6 -44.3267 7 -42.9916 8 -42.9916 9 -42.9170 10 -42.9166 11 -41.4789 12 -41.4789 13 -39.9343 14 -39.9343 15 -42.8349 16 -42.8349 17 -94.8985 18 -94.8985 19 -94.8987 20 -94.8987 21 -99.5828 22 -99.5828 23 -99.0911 24 -99.0911 25 -96.5575 26 -96.5575 27 -98.3901 28 -98.3901 29 -96.1995 30 -96.1995 31 -98.2245 32 -98.2245 33 -74.7452 34 -74.7452 35 -74.7261 36 -74.7261 37 -74.6437 38 -74.6437 39 -74.7737 40 -74.7737 41 -74.8209 42 -74.8209 43 -74.6185 44 -74.6185 45 -74.0681 46 -74.0681 47 -74.0531 48 -74.0531 49 -76.2196 50 -75.8956 51 -75.8956 52 -76.0701 53 -76.0701 54 -78.6666 55 -78.6666 56 -79.0737 57 -79.0737 58 -78.9863 59 -78.9863 60 -79.2072 61 -79.2072 62 -78.6823 63 -78.6823 64 -78.7245 65 -78.7245 66 -79.4126 67 -79.4126 68 -78.5656 69 -78.5656 70 -79.3737 71 -80.3384 72 -80.3384 73 -79.3225 74 -79.3225 75 -79.3650 76 -79.3650 77 -80.0416 78 -80.0416 79 -79.2626 80 -75.7205 81 -75.7205 82 -77.8508 83 -77.8508 84 -76.0208 85 -76.0208 86 -77.9506 87 -77.9506 88 -75.9948 89 -75.9948 90 -77.9776 91 -77.9776 92 -76.1982 93 -76.1982 94 -78.1258 95 -78.1258 96 -75.7731 97 -75.7731 98 -78.0547 99 -78.0547 100 -75.8759 101 -75.8759 102 -77.9261 103 -77.9261 104 -76.3464 105 -76.3464 106 -77.7447 107 -77.7447 108 -75.6947 109 -75.6947 110 -77.4343 111 -77.4343 112 -76.6622 113 -78.5044 114 -79.0084 115 -78.2490 116 -76.2391 117 -76.4814 118 -77.5238 119 -77.5238 120 -80.2159 121 -80.2159 122 -77.7084 123 -77.7084 124 -76.2977 125 -76.2977 126 -78.1950 127 -78.1950 128 -76.7114 129 -76.7114 130 -78.8615 131 -78.8615 132 -77.2115 133 -77.2115 134 -80.6002 135 -80.6002 136 -77.8189 137 -77.8189 138 -79.6181 139 -77.8111 140 -77.2131 141 -40.0588 142 -40.2022 143 -39.3892 144 -39.3892 145 -39.3340 146 -39.3340 147 -39.6421 148 -39.6421 149 -39.2015 150 -39.2015 151 -43.3197 152 -43.1526 153 -43.2955 154 -43.2955 155 -43.5706 156 -43.5706 157 -43.1196 158 -43.1196 159 -42.9299 160 -42.9299 161 -43.0058 162 -43.0058 163 -43.1267 164 -43.1267 165 -43.6011 166 -43.6011 167 -42.8400 168 -42.8400 169 -43.0888 170 -43.1412 171 -40.5281 172 -41.6087 173 -40.5286 174 -42.5102 175 -42.5938 176 -40.7965 177 -39.8507 178 -40.2824 179 -42.9022 180 -42.5773 181 -40.1923 182 -40.3724 183 -40.8759 184 -40.8759 185 -43.1857 186 -43.1857 187 -40.6177 188 -40.6177 189 -40.8489 190 -40.8489 191 -43.3430 192 -43.3430 193 -41.4485 194 -41.4485 195 -40.0061 196 -40.0061 197 -41.1996 198 -41.1996 199 -39.8792 200 -39.8792 201 -41.8301 202 -41.8301 203 -40.3656 204 -40.3656 205 -42.3652 206 -42.3652 207 -40.4984 208 -40.4984 209 -42.1044 210 -42.1044 211 -40.8306 212 -40.8306 213 -43.8285 214 -43.8285 215 -41.2458 216 -41.2458 217 -40.0304 218 -40.0304 219 -44.0890 220 -44.0890 221 -41.4879 222 -41.4879 223 -42.8769 224 -40.9977 225 -40.9671 226 -43.4659 227 -41.4450 228 -40.9115 229 -41.1095 230 -40.0123 231 -39.8515 232 -39.8515 233 -40.1096 234 -38.1334 235 -37.5463 236 -37.1043 237 -40.5181 238 -37.9780 239 -37.0519 240 -37.0519 241 -40.6261 242 -40.6261 243 -37.6718 244 -37.6718 245 -98.6252 246 -98.3158 247 -98.1320 248 -98.1320 249 -96.1140 250 -98.0899 251 -96.4466 252 -95.5821 253 -97.4387 254 -96.3761 255 -95.5391 256 -95.5391 257 -98.1793 258 -98.1793 259 -95.9199 260 -95.9199 E-fermi : -0.6535 XC(G=0): -5.2886 alpha+bet : -4.4302 Fermi energy: -0.6535470964 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8087 2.00000 2 -33.3392 2.00000 3 -33.3391 2.00000 4 -33.2289 2.00000 5 -32.8242 2.00000 6 -32.7387 2.00000 7 -32.5901 2.00000 8 -32.5898 2.00000 9 -30.8516 2.00000 10 -30.7094 2.00000 11 -30.3978 2.00000 12 -30.3977 2.00000 13 -30.2715 2.00000 14 -29.8419 2.00000 15 -29.7865 2.00000 16 -29.7863 2.00000 17 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-0.006671 0.004276 1.25671 5.96133 16.32412 0.011727 -0.007615 -0.023951 1.25671 10.09427 16.32412 0.011727 0.007615 -0.023951 4.73051 13.86256 9.46118 -0.001563 -0.003557 0.005409 4.73051 2.19304 9.46118 -0.001563 0.003557 0.005409 9.53929 6.39638 17.03941 0.015573 0.010754 -0.000488 9.53929 9.65922 17.03941 0.015573 -0.010754 -0.000488 6.09476 14.26762 8.85066 -0.018152 -0.017893 -0.017241 6.09476 1.78798 8.85066 -0.018152 0.017893 -0.017241 6.82933 2.26930 17.12779 0.009913 0.006773 0.040294 6.82933 13.78630 17.12779 0.009913 -0.006773 0.040294 9.41899 9.99417 9.18029 0.007765 0.000213 -0.015436 9.41899 6.06143 9.18029 0.007765 -0.000213 -0.015436 5.50292 1.61601 16.58180 0.046891 0.004412 0.005400 5.50292 14.43959 16.58180 0.046891 -0.004412 0.005400 1.28719 9.76790 8.71925 0.005808 0.013032 -0.009731 1.28719 6.28770 8.71925 0.005808 -0.013032 -0.009731 9.29353 2.04440 13.89164 -0.006439 -0.010580 -0.011688 9.29353 14.01120 13.89164 -0.006439 0.010580 -0.011688 7.14442 2.19981 1.68968 -0.021354 -0.007847 -0.013839 7.14442 13.85579 1.68968 -0.021354 0.007847 -0.013839 6.20391 10.05295 11.97093 -0.005441 -0.013857 -0.004080 6.20391 6.00265 11.97093 -0.005441 0.013857 -0.004080 0.10478 3.20363 14.86734 -0.001210 0.017259 0.013830 0.10478 12.85197 14.86734 -0.001210 -0.017259 0.013830 6.73392 3.73458 1.38538 -0.004578 0.009587 -0.027828 6.73392 12.32102 1.38538 -0.004578 -0.009587 -0.027828 5.99219 11.27803 11.03512 -0.000218 -0.001062 -0.000402 5.99219 4.77757 11.03512 -0.000218 0.001062 -0.000402 5.76285 0.00000 3.77427 -0.001911 0.000000 0.035263 1.22015 0.00000 11.86978 0.009550 0.000000 -0.012182 4.65388 8.02780 13.79840 -0.006497 0.000000 -0.008692 4.43667 0.00000 4.62590 0.002028 0.000000 0.019498 2.66175 0.00000 11.11821 -0.017758 0.000000 -0.014878 3.30288 8.02780 14.63645 0.026173 0.000000 -0.011838 8.01183 8.02780 1.56455 -0.014055 0.000000 0.001293 4.48205 8.02780 4.04330 -0.010108 0.000000 0.014723 5.55066 13.13012 4.34388 0.003708 0.002356 -0.003961 5.55066 2.92548 4.34388 0.003708 -0.002356 -0.003961 0.01176 0.00000 4.07721 0.003752 0.000000 -0.001991 7.09185 0.00000 11.85041 -0.000371 0.000000 -0.000148 8.43796 8.02780 14.26624 0.004591 0.000000 -0.016814 3.39160 0.00000 14.12847 -0.002136 0.000000 0.004495 3.42099 0.00000 1.26358 -0.002328 0.000000 -0.003126 2.38385 8.02780 11.70488 -0.002802 0.000000 -0.011634 4.43462 4.99027 14.22625 -0.000909 0.008615 0.002326 4.43462 11.06533 14.22625 -0.000909 -0.008615 0.002326 2.76647 5.03814 1.99389 0.001944 0.003932 0.000426 2.76647 11.01746 1.99389 0.001944 -0.003932 0.000426 1.64059 12.85824 12.02874 -0.004166 0.004208 -0.007391 1.64059 3.19736 12.02874 -0.004166 -0.004208 -0.007391 1.23722 8.02780 3.33972 0.004716 0.000000 0.008689 7.45126 8.02780 4.95164 0.010509 0.000000 0.008822 2.73652 14.14160 3.69201 -0.004077 0.000046 0.005947 2.73652 1.91400 3.69201 -0.004077 -0.000046 0.005947 0.19988 0.00000 13.53606 0.000688 0.000000 -0.009657 6.49205 0.00000 1.90384 -0.002484 0.000000 0.013080 5.62888 8.02780 11.93574 0.011686 0.000000 -0.011471 6.40984 0.00000 14.92277 -0.018849 0.000000 0.012769 0.41893 0.00000 0.95912 -0.001345 0.000000 -0.001013 8.96723 8.02780 10.42070 0.006343 0.000000 -0.020950 1.55487 6.22304 14.09047 -0.009122 -0.002947 -0.012339 1.55487 9.83256 14.09047 -0.009122 0.002947 -0.012339 5.62818 5.89941 1.28724 -0.004418 -0.001147 0.009843 5.62818 10.15619 1.28724 -0.004418 0.001147 0.009843 4.41510 14.24592 11.42973 -0.005748 0.004104 0.006386 4.41510 1.80968 11.42973 -0.005748 -0.004104 0.006386 ----------------------------------------------------------------------------------- total drift: 0.033456 0.000000 0.301600 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9659059703 eV energy without entropy= -1366.9312589053 energy(sigma->0) = -1366.94858244 d Force = 0.4167068E-02[ 0.275E-02, 0.558E-02] d Energy = 0.4280895E-02-0.114E-03 d Force = 0.3325887E+02[ 0.333E+02, 0.333E+02] d Ewald = 0.3325888E+02-0.339E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004281 1 .order -0.004167 -0.005584 -0.002750 (g-gl).g = 0.194E-01 g.g = 0.196E-01 gl.gl = 0.226E-01 g(Force) = 0.196E-01 g(Stress)= 0.000E+00 ortho = 0.113E-02 gamma = 0.85804 trial = 0.27169 opt step = 0.53525 (harmonic = 0.53525) maximal distance =0.01829817 next E = -1366.967126 (d E = -0.00550) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1776896E-02 (-0.1157572E+00) number of electron 1119.9999839 magnetization augmentation part 69.9580846 magnetization free energy = -0.134520629530E+04 energy without entropy= -0.134517273875E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3820523E-02 (-0.2748665E-02) number of electron 1119.9999839 magnetization augmentation part 69.9019883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4082 0.4082 free energy = -0.134521011582E+04 energy without entropy= -0.134516711636E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.2119162E-02 (-0.2401726E-03) number of electron 1119.9999839 magnetization augmentation part 70.0135485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6207 1.0903 0.1512 free energy = -0.134521223498E+04 energy without entropy= -0.134519239793E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.3661185E-02 (-0.9280326E-04) number of electron 1119.9999839 magnetization augmentation part 69.9596802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0889 2.1078 1.0033 0.1555 free energy = -0.134520857380E+04 energy without entropy= -0.134517544031E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1306865E-03 (-0.1079189E-03) number of electron 1119.9999839 magnetization augmentation part 69.9382564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9644 2.1789 0.1563 0.9965 0.5258 free energy = -0.134520870448E+04 energy without entropy= -0.134517140038E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.9147944E-04 (-0.5386094E-04) number of electron 1119.9999839 magnetization augmentation part 69.9382564 magnetization free energy = -0.134520861300E+04 energy without entropy= -0.134517277427E+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 -40.1514 2 -40.0203 3 -39.8705 4 -39.8705 5 -44.3265 6 -44.3265 7 -42.9967 8 -42.9967 9 -42.9227 10 -42.9220 11 -41.4787 12 -41.4787 13 -39.9354 14 -39.9354 15 -42.8318 16 -42.8318 17 -94.8913 18 -94.8913 19 -94.8959 20 -94.8959 21 -99.5900 22 -99.5900 23 -99.0939 24 -99.0939 25 -96.5553 26 -96.5553 27 -98.3907 28 -98.3907 29 -96.2024 30 -96.2024 31 -98.2251 32 -98.2251 33 -74.7487 34 -74.7487 35 -74.7120 36 -74.7120 37 -74.6357 38 -74.6357 39 -74.7668 40 -74.7668 41 -74.8266 42 -74.8266 43 -74.6174 44 -74.6174 45 -74.0628 46 -74.0628 47 -74.0511 48 -74.0511 49 -76.2182 50 -75.8944 51 -75.8944 52 -76.0682 53 -76.0682 54 -78.6732 55 -78.6732 56 -79.0843 57 -79.0843 58 -78.9817 59 -78.9817 60 -79.2187 61 -79.2187 62 -78.6886 63 -78.6886 64 -78.7224 65 -78.7224 66 -79.4160 67 -79.4160 68 -78.5631 69 -78.5631 70 -79.3765 71 -80.3413 72 -80.3413 73 -79.3263 74 -79.3263 75 -79.3631 76 -79.3631 77 -80.0419 78 -80.0419 79 -79.2609 80 -75.7232 81 -75.7232 82 -77.8533 83 -77.8533 84 -76.0164 85 -76.0164 86 -77.9435 87 -77.9435 88 -75.9942 89 -75.9942 90 -77.9883 91 -77.9883 92 -76.1987 93 -76.1987 94 -78.1286 95 -78.1286 96 -75.7755 97 -75.7755 98 -78.0601 99 -78.0601 100 -75.8747 101 -75.8747 102 -77.9264 103 -77.9264 104 -76.3458 105 -76.3458 106 -77.7421 107 -77.7421 108 -75.6950 109 -75.6950 110 -77.4315 111 -77.4315 112 -76.6647 113 -78.5065 114 -79.0083 115 -78.2605 116 -76.2376 117 -76.4800 118 -77.5240 119 -77.5240 120 -80.2152 121 -80.2152 122 -77.7086 123 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-39.8793 201 -41.8312 202 -41.8312 203 -40.3594 204 -40.3594 205 -42.3614 206 -42.3614 207 -40.4823 208 -40.4823 209 -42.1028 210 -42.1028 211 -40.8306 212 -40.8306 213 -43.8246 214 -43.8246 215 -41.2464 216 -41.2464 217 -40.0314 218 -40.0314 219 -44.0813 220 -44.0813 221 -41.4915 222 -41.4915 223 -42.8672 224 -41.0012 225 -40.9627 226 -43.4561 227 -41.4458 228 -40.9087 229 -41.1090 230 -40.0127 231 -39.8513 232 -39.8513 233 -40.1120 234 -38.1345 235 -37.5480 236 -37.1026 237 -40.5178 238 -37.9790 239 -37.0513 240 -37.0513 241 -40.6246 242 -40.6246 243 -37.6713 244 -37.6713 245 -98.6251 246 -98.3141 247 -98.1330 248 -98.1330 249 -96.1142 250 -98.0921 251 -96.4484 252 -95.5857 253 -97.4394 254 -96.3813 255 -95.5399 256 -95.5399 257 -98.1780 258 -98.1780 259 -95.9179 260 -95.9179 E-fermi : -0.6519 XC(G=0): -5.2895 alpha+bet : -4.4302 Fermi energy: -0.6519352091 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8082 2.00000 2 -33.3378 2.00000 3 -33.3377 2.00000 4 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0.34527 13.91854 1.42499 0.010879 -0.007764 0.014045 8.91755 9.95031 11.60266 0.012425 0.014816 0.008832 8.91755 6.10529 11.60266 0.012425 -0.014816 0.008832 1.25754 5.96214 16.32363 0.000641 -0.006304 -0.005851 1.25754 10.09346 16.32363 0.000641 0.006304 -0.005851 4.72994 13.86248 9.46029 -0.008026 -0.004452 0.017922 4.72994 2.19312 9.46029 -0.008026 0.004452 0.017922 9.53930 6.39681 17.03868 0.016014 0.011113 -0.001077 9.53930 9.65879 17.03868 0.016014 -0.011113 -0.001077 6.09457 14.26734 8.85121 -0.017670 -0.018100 -0.018225 6.09457 1.78826 8.85121 -0.017670 0.018100 -0.018225 6.83368 2.27261 17.13434 0.022060 0.009482 0.038650 6.83368 13.78299 17.13434 0.022060 -0.009482 0.038650 9.42053 9.99029 9.18050 0.010127 0.001999 -0.016923 9.42053 6.06531 9.18050 0.010127 -0.001999 -0.016923 5.51193 1.61681 16.57913 0.066638 0.029673 0.042577 5.51193 14.43879 16.57913 0.066638 -0.029673 0.042577 1.28911 9.76836 8.71786 0.001411 0.014107 -0.009840 1.28911 6.28724 8.71786 0.001411 -0.014107 -0.009840 9.29390 2.04452 13.89188 -0.007120 -0.010250 -0.012746 9.29390 14.01108 13.89188 -0.007120 0.010250 -0.012746 7.14364 2.19965 1.68982 -0.021824 0.003276 -0.012626 7.14364 13.85595 1.68982 -0.021824 -0.003276 -0.012626 6.20346 10.05291 11.97119 -0.005153 -0.014716 -0.003753 6.20346 6.00269 11.97119 -0.005153 0.014716 -0.003753 0.10402 3.20394 14.86750 0.001474 0.019467 0.017026 0.10402 12.85166 14.86750 0.001474 -0.019467 0.017026 6.73305 3.73525 1.38501 0.003965 -0.003788 -0.018657 6.73305 12.32035 1.38501 0.003965 0.003788 -0.018657 5.99266 11.27753 11.03508 -0.006597 0.004394 -0.016300 5.99266 4.77807 11.03508 -0.006597 -0.004394 -0.016300 5.76155 0.00000 3.77463 -0.012650 0.000000 0.062425 1.22000 0.00000 11.86944 0.007237 0.000000 -0.000476 4.65285 8.02780 13.79751 -0.010569 0.000000 0.008351 4.43456 0.00000 4.62695 0.036532 0.000000 0.022380 2.66117 0.00000 11.11779 -0.005634 0.000000 -0.009233 3.30229 8.02780 14.63666 0.037420 0.000000 -0.010114 8.01255 8.02780 1.56251 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3.69036 -0.003313 -0.000850 0.008590 0.19948 0.00000 13.53626 -0.000883 0.000000 -0.006984 6.49105 0.00000 1.90503 -0.002791 0.000000 0.013582 5.62893 8.02780 11.93563 0.011123 0.000000 -0.011822 6.40773 0.00000 14.92330 -0.017235 0.000000 0.013222 0.41820 0.00000 0.95940 -0.002756 0.000000 -0.002145 8.96682 8.02780 10.41956 0.005905 0.000000 -0.021136 1.55451 6.22308 14.08941 -0.007047 -0.001964 -0.009407 1.55451 9.83252 14.08941 -0.007047 0.001964 -0.009407 5.62758 5.89951 1.28764 -0.008075 -0.000665 0.006403 5.62758 10.15609 1.28764 -0.008075 0.000665 0.006403 4.41478 14.24622 11.42983 -0.005355 0.003844 0.006081 4.41478 1.80938 11.42983 -0.005355 -0.003844 0.006081 ----------------------------------------------------------------------------------- total drift: 0.029595 0.000000 0.305031 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9672172401 eV energy without entropy= -1366.9313785087 energy(sigma->0) = -1366.94929787 d Force = 0.1218086E-02[-0.231E-03, 0.267E-02] d Energy = 0.1311270E-02-0.932E-04 d Force = 0.3226225E+02[ 0.323E+02, 0.323E+02] d Ewald = 0.3226225E+02-0.622E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4139426E-02 (-0.1296225E+00) number of electron 1119.9999845 magnetization augmentation part 69.9537311 magnetization free energy = -0.134521284391E+04 energy without entropy= -0.134517812579E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2796369E-02 (-0.3183590E-02) number of electron 1119.9999845 magnetization augmentation part 69.9496262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8596 0.8596 free energy = -0.134521564028E+04 energy without entropy= -0.134518031255E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.1296897E-03 (-0.8226700E-03) number of electron 1119.9999845 magnetization augmentation part 69.9625724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7164 1.0100 0.4228 free energy = -0.134521576997E+04 energy without entropy= -0.134518288797E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1444523E-03 (-0.3415642E-03) number of electron 1119.9999845 magnetization augmentation part 69.9323004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6622 1.1327 0.6404 0.2134 free energy = -0.134521562552E+04 energy without entropy= -0.134517702918E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.5400914E-04 (-0.7734762E-04) number of electron 1119.9999845 magnetization augmentation part 69.9323004 magnetization free energy = -0.134521567952E+04 energy without entropy= -0.134518467895E+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 -40.1586 2 -40.0219 3 -39.8720 4 -39.8720 5 -44.3225 6 -44.3225 7 -42.9921 8 -42.9921 9 -42.9192 10 -42.9219 11 -41.4806 12 -41.4806 13 -39.9408 14 -39.9408 15 -42.8305 16 -42.8305 17 -94.9014 18 -94.9014 19 -94.8991 20 -94.8991 21 -99.5854 22 -99.5854 23 -99.0910 24 -99.0910 25 -96.5585 26 -96.5585 27 -98.3898 28 -98.3898 29 -96.2026 30 -96.2026 31 -98.2263 32 -98.2263 33 -74.7482 34 -74.7482 35 -74.7195 36 -74.7195 37 -74.6584 38 -74.6584 39 -74.7766 40 -74.7766 41 -74.8279 42 -74.8279 43 -74.6149 44 -74.6149 45 -74.0844 46 -74.0844 47 -74.0528 48 -74.0528 49 -76.2190 50 -75.8968 51 -75.8968 52 -76.0699 53 -76.0699 54 -78.6770 55 -78.6770 56 -79.0748 57 -79.0748 58 -78.9876 59 -78.9876 60 -79.2107 61 -79.2107 62 -78.6857 63 -78.6857 64 -78.7157 65 -78.7157 66 -79.4120 67 -79.4120 68 -78.5577 69 -78.5577 70 -79.3739 71 -80.3369 72 -80.3369 73 -79.3211 74 -79.3211 75 -79.3596 76 -79.3596 77 -80.0368 78 -80.0368 79 -79.2550 80 -75.7246 81 -75.7246 82 -77.8468 83 -77.8468 84 -76.0182 85 -76.0182 86 -77.9422 87 -77.9422 88 -75.9956 89 -75.9956 90 -77.9824 91 -77.9824 92 -76.2067 93 -76.2067 94 -78.1270 95 -78.1270 96 -75.7759 97 -75.7759 98 -78.0599 99 -78.0599 100 -75.8793 101 -75.8793 102 -77.9293 103 -77.9293 104 -76.3460 105 -76.3460 106 -77.7457 107 -77.7457 108 -75.6920 109 -75.6920 110 -77.4394 111 -77.4394 112 -76.6671 113 -78.5070 114 -79.0081 115 -78.2584 116 -76.2412 117 -76.4870 118 -77.5259 119 -77.5259 120 -80.2112 121 -80.2112 122 -77.7106 123 -77.7106 124 -76.3050 125 -76.3050 126 -78.1965 127 -78.1965 128 -76.7037 129 -76.7037 130 -78.8542 131 -78.8542 132 -77.2118 133 -77.2118 134 -80.5921 135 -80.5921 136 -77.8209 137 -77.8209 138 -79.6149 139 -77.8078 140 -77.2181 141 -40.0606 142 -40.1996 143 -39.3841 144 -39.3841 145 -39.3369 146 -39.3369 147 -39.6488 148 -39.6488 149 -39.1939 150 -39.1939 151 -43.3317 152 -43.1505 153 -43.3008 154 -43.3008 155 -43.5713 156 -43.5713 157 -43.1141 158 -43.1141 159 -42.9214 160 -42.9214 161 -42.9932 162 -42.9932 163 -43.1180 164 -43.1180 165 -43.5900 166 -43.5900 167 -42.8369 168 -42.8369 169 -43.0741 170 -43.1273 171 -40.5194 172 -41.6088 173 -40.5402 174 -42.5103 175 -42.5904 176 -40.8236 177 -39.8485 178 -40.2866 179 -42.9101 180 -42.5823 181 -40.1866 182 -40.3815 183 -40.8781 184 -40.8781 185 -43.1799 186 -43.1799 187 -40.6232 188 -40.6232 189 -40.8560 190 -40.8560 191 -43.3413 192 -43.3413 193 -41.4531 194 -41.4531 195 -39.9994 196 -39.9994 197 -41.2064 198 -41.2064 199 -39.8887 200 -39.8887 201 -41.8394 202 -41.8394 203 -40.3605 204 -40.3605 205 -42.3592 206 -42.3592 207 -40.4817 208 -40.4817 209 -42.0960 210 -42.0960 211 -40.8287 212 -40.8287 213 -43.8129 214 -43.8129 215 -41.2461 216 -41.2461 217 -40.0322 218 -40.0322 219 -44.0654 220 -44.0654 221 -41.4932 222 -41.4932 223 -42.8692 224 -41.0099 225 -40.9651 226 -43.4572 227 -41.4476 228 -40.9157 229 -41.1050 230 -40.0088 231 -39.8495 232 -39.8495 233 -40.1078 234 -38.1352 235 -37.5520 236 -37.1011 237 -40.5134 238 -37.9814 239 -37.0527 240 -37.0527 241 -40.6204 242 -40.6204 243 -37.6712 244 -37.6712 245 -98.6214 246 -98.3094 247 -98.1290 248 -98.1290 249 -96.1144 250 -98.0883 251 -96.4512 252 -95.5888 253 -97.4352 254 -96.3837 255 -95.5429 256 -95.5429 257 -98.1743 258 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0.035393 9.42229 9.98619 9.18051 0.001488 -0.000274 -0.004588 9.42229 6.06941 9.18051 0.001488 0.000274 -0.004588 5.52232 1.61803 16.57682 0.062140 0.019408 0.031927 5.52232 14.43757 16.57682 0.062140 -0.019408 0.031927 1.29117 9.76903 8.71627 -0.005571 0.015147 -0.008567 1.29117 6.28657 8.71627 -0.005571 -0.015147 -0.008567 9.29420 2.04451 13.89198 -0.006840 -0.003037 -0.010667 9.29420 14.01109 13.89198 -0.006840 0.003037 -0.010667 7.14255 2.19953 1.68980 -0.015093 0.028444 -0.001708 7.14255 13.85607 1.68980 -0.015093 -0.028444 -0.001708 6.20292 10.05268 11.97141 -0.002995 -0.008725 -0.003041 6.20292 6.00292 11.97141 -0.002995 0.008725 -0.003041 0.10324 3.20451 14.86787 0.001989 0.017811 0.014007 0.10324 12.85109 14.86787 0.001989 -0.017811 0.014007 6.73218 3.73592 1.38438 0.029651 -0.026615 0.010894 6.73218 12.31968 1.38438 0.029651 0.026615 0.010894 5.99307 11.27706 11.03485 -0.007294 0.005956 -0.017733 5.99307 4.77854 11.03485 -0.007294 -0.005956 -0.017733 5.76002 0.00000 3.77578 -0.012020 0.000000 0.045724 1.21993 0.00000 11.86908 -0.002224 0.000000 0.019184 4.65162 8.02780 13.79668 -0.008742 0.000000 0.013129 4.43277 0.00000 4.62834 0.034228 0.000000 0.016759 2.66050 0.00000 11.11723 0.002930 0.000000 -0.005268 3.30213 8.02780 14.63675 0.026220 0.000000 -0.009400 8.01316 8.02780 1.56036 -0.020207 0.000000 0.007661 4.47952 8.02780 4.04249 -0.005017 0.000000 0.018373 5.54970 13.13151 4.34295 0.001214 0.005921 -0.003527 5.54970 2.92409 4.34295 0.001214 -0.005921 -0.003527 0.00925 0.00000 4.07548 -0.001660 0.000000 -0.005320 7.09196 0.00000 11.85030 -0.003158 0.000000 0.000552 8.43833 8.02780 14.26462 0.002632 0.000000 -0.013626 3.38984 0.00000 14.12816 -0.005669 0.000000 0.005758 3.41767 0.00000 1.26147 0.001447 0.000000 0.003913 2.38327 8.02780 11.70278 -0.004987 0.000000 -0.009829 4.43457 4.99023 14.22894 -0.001792 0.006142 -0.001171 4.43457 11.06537 14.22894 -0.001792 -0.006142 -0.001171 2.76570 5.03588 1.99491 0.005002 0.006468 0.003017 2.76570 11.01972 1.99491 0.005002 -0.006468 0.003017 1.64003 12.85796 12.02918 -0.002422 0.003486 -0.009465 1.64003 3.19764 12.02918 -0.002422 -0.003486 -0.009465 1.23596 8.02780 3.34022 0.003680 0.000000 0.006501 7.45088 8.02780 4.95341 0.006326 0.000000 0.011474 2.73503 14.14117 3.68870 -0.004112 -0.001146 0.005550 2.73503 1.91443 3.68870 -0.004112 0.001146 0.005550 0.19905 0.00000 13.53638 -0.003564 0.000000 -0.005183 6.48996 0.00000 1.90646 -0.003232 0.000000 0.014375 5.62912 8.02780 11.93536 0.010530 0.000000 -0.011831 6.40528 0.00000 14.92403 -0.016401 0.000000 0.013046 0.41738 0.00000 0.95967 -0.004772 0.000000 -0.001551 8.96646 8.02780 10.41809 0.004806 0.000000 -0.022050 1.55405 6.22310 14.08817 -0.005136 -0.001128 -0.007585 1.55405 9.83250 14.08817 -0.005136 0.001128 -0.007585 5.62685 5.89961 1.28814 -0.009912 -0.001820 0.008044 5.62685 10.15599 1.28814 -0.009912 0.001820 0.008044 4.41437 14.24658 11.43001 -0.006879 0.004167 0.003924 4.41437 1.80902 11.43001 -0.006879 -0.004167 0.003924 ----------------------------------------------------------------------------------- total drift: 0.063509 -0.000000 0.143395 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9715172858 eV energy without entropy= -1366.9405167065 energy(sigma->0) = -1366.95601700 d Force = 0.4051486E-02[ 0.328E-02, 0.483E-02] d Energy = 0.4300046E-02-0.249E-03 d Force = 0.3209975E+02[ 0.321E+02, 0.321E+02] d Ewald = 0.3209974E+02 0.755E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004300 1 .order -0.004051 -0.004827 -0.003276 (g-gl).g = 0.213E-01 g.g = 0.197E-01 gl.gl = 0.196E-01 g(Force) = 0.197E-01 g(Stress)= 0.000E+00 ortho =-0.877E-03 gamma = 1.08699 trial = 0.25737 opt step = 0.80130 (harmonic = 0.80130) maximal distance =0.03235240 next E = -1366.974731 (d E = -0.00751) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2692149E-02 (-0.5751874E+00) number of electron 1119.9999849 magnetization augmentation part 69.9558554 magnetization free energy = -0.134521293337E+04 energy without entropy= -0.134517804493E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1206122E-01 (-0.1388379E-01) number of electron 1119.9999849 magnetization augmentation part 69.9596050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8682 0.8682 free energy = -0.134522499459E+04 energy without entropy= -0.134519126213E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.8718075E-03 (-0.3254945E-02) number of electron 1119.9999849 magnetization augmentation part 69.9200788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6572 0.9928 0.3216 free energy = -0.134522586640E+04 energy without entropy= -0.134518470263E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.3999475E-03 (-0.1771164E-02) number of electron 1119.9999849 magnetization augmentation part 70.0085447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6255 1.1140 0.6038 0.1588 free energy = -0.134522626635E+04 energy without entropy= -0.134520413922E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1744966E-02 (-0.3330905E-03) number of electron 1119.9999849 magnetization augmentation part 69.9364835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8249 1.9065 0.9557 0.2903 0.1471 free energy = -0.134522452138E+04 energy without entropy= -0.134518639247E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.6721135E-03 (-0.8204603E-03) number of electron 1119.9999849 magnetization augmentation part 69.9658997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9123 2.2279 0.9518 0.9518 0.2854 0.1446 free energy = -0.134522384927E+04 energy without entropy= -0.134519136222E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.3517601E-04 (-0.3473676E-04) number of electron 1119.9999849 magnetization augmentation part 69.9658997 magnetization free energy = -0.134522381409E+04 energy without entropy= -0.134518856666E+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 -40.1686 2 -40.0154 3 -39.8635 4 -39.8635 5 -44.3234 6 -44.3234 7 -42.9816 8 -42.9816 9 -42.9111 10 -42.9273 11 -41.4835 12 -41.4835 13 -39.9444 14 -39.9444 15 -42.8333 16 -42.8333 17 -94.8952 18 -94.8952 19 -94.8914 20 -94.8914 21 -99.5828 22 -99.5828 23 -99.0932 24 -99.0932 25 -96.5572 26 -96.5572 27 -98.3877 28 -98.3877 29 -96.1979 30 -96.1979 31 -98.2307 32 -98.2307 33 -74.7418 34 -74.7418 35 -74.6952 36 -74.6952 37 -74.6629 38 -74.6629 39 -74.7759 40 -74.7759 41 -74.8254 42 -74.8254 43 -74.6002 44 -74.6002 45 -74.0607 46 -74.0607 47 -74.0593 48 -74.0593 49 -76.2113 50 -75.8924 51 -75.8924 52 -76.0648 53 -76.0648 54 -78.6919 55 -78.6919 56 -79.0588 57 -79.0588 58 -79.0064 59 -79.0064 60 -79.1974 61 -79.1974 62 -78.6869 63 -78.6869 64 -78.7077 65 -78.7077 66 -79.4116 67 -79.4116 68 -78.5556 69 -78.5556 70 -79.3726 71 -80.3401 72 -80.3401 73 -79.3105 74 -79.3105 75 -79.3574 76 -79.3574 77 -80.0355 78 -80.0355 79 -79.2560 80 -75.7196 81 -75.7196 82 -77.8353 83 -77.8353 84 -76.0127 85 -76.0127 86 -77.9412 87 -77.9412 88 -75.9915 89 -75.9915 90 -77.9691 91 -77.9691 92 -76.2176 93 -76.2176 94 -78.1245 95 -78.1245 96 -75.7700 97 -75.7700 98 -78.0624 99 -78.0624 100 -75.8792 101 -75.8792 102 -77.9391 103 -77.9391 104 -76.3426 105 -76.3426 106 -77.7525 107 -77.7525 108 -75.6810 109 -75.6810 110 -77.4575 111 -77.4575 112 -76.6649 113 -78.5136 114 -79.0128 115 -78.2517 116 -76.2428 117 -76.4961 118 -77.5286 119 -77.5286 120 -80.2135 121 -80.2135 122 -77.7142 123 -77.7142 124 -76.3128 125 -76.3128 126 -78.2025 127 -78.2025 128 -76.6875 129 -76.6875 130 -78.8412 131 -78.8412 132 -77.2073 133 -77.2073 134 -80.5908 135 -80.5908 136 -77.8265 137 -77.8265 138 -79.6199 139 -77.8082 140 -77.2250 141 -40.0534 142 -40.1934 143 -39.3718 144 -39.3718 145 -39.3318 146 -39.3318 147 -39.6510 148 -39.6510 149 -39.1904 150 -39.1904 151 -43.3380 152 -43.1448 153 -43.3037 154 -43.3037 155 -43.5699 156 -43.5699 157 -43.0937 158 -43.0937 159 -42.9029 160 -42.9029 161 -42.9845 162 -42.9845 163 -43.1196 164 -43.1196 165 -43.5840 166 -43.5840 167 -42.8428 168 -42.8428 169 -43.0583 170 -43.1370 171 -40.5239 172 -41.6184 173 -40.5263 174 -42.5156 175 -42.5977 176 -40.8196 177 -39.8487 178 -40.3113 179 -42.9179 180 -42.5817 181 -40.1749 182 -40.3871 183 -40.8863 184 -40.8863 185 -43.1805 186 -43.1805 187 -40.6298 188 -40.6298 189 -40.8633 190 -40.8633 191 -43.3510 192 -43.3510 193 -41.4637 194 -41.4637 195 -39.9923 196 -39.9923 197 -41.2124 198 -41.2124 199 -39.9029 200 -39.9029 201 -41.8598 202 -41.8598 203 -40.3350 204 -40.3350 205 -42.3516 206 -42.3516 207 -40.4761 208 -40.4761 209 -42.0791 210 -42.0791 211 -40.8208 212 -40.8208 213 -43.8014 214 -43.8014 215 -41.2476 216 -41.2476 217 -40.0272 218 -40.0272 219 -44.0441 220 -44.0441 221 -41.5000 222 -41.5000 223 -42.8857 224 -41.0254 225 -40.9693 226 -43.4645 227 -41.4518 228 -40.9271 229 -41.1085 230 -40.0101 231 -39.8568 232 -39.8568 233 -40.1043 234 -38.1374 235 -37.5587 236 -37.0901 237 -40.5140 238 -37.9888 239 -37.0528 240 -37.0528 241 -40.6225 242 -40.6225 243 -37.6698 244 -37.6698 245 -98.6243 246 -98.3087 247 -98.1302 248 -98.1302 249 -96.1109 250 -98.0920 251 -96.4593 252 -95.5911 253 -97.4351 254 -96.3895 255 -95.5473 256 -95.5473 257 -98.1783 258 -98.1783 259 -95.9128 260 -95.9128 E-fermi : -0.6521 XC(G=0): -5.2876 alpha+bet : -4.4302 Fermi energy: 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0.015305 5.54428 14.43499 16.57194 0.060617 -0.005060 0.015305 1.29551 9.77043 8.71290 -0.021355 0.018457 -0.008444 1.29551 6.28517 8.71290 -0.021355 -0.018457 -0.008444 9.29485 2.04450 13.89219 -0.006072 0.012417 -0.007216 9.29485 14.01110 13.89219 -0.006072 -0.012417 -0.007216 7.14022 2.19928 1.68977 -0.007668 0.066923 0.011758 7.14022 13.85632 1.68977 -0.007668 -0.066923 0.011758 6.20177 10.05219 11.97188 0.001725 0.004389 -0.002142 6.20177 6.00341 11.97188 0.001725 -0.004389 -0.002142 0.10159 3.20572 14.86868 0.003675 0.014626 0.007765 0.10159 12.84988 14.86868 0.003675 -0.014626 0.007765 6.73033 3.73734 1.38307 0.067197 -0.068108 0.052893 6.73033 12.31826 1.38307 0.067197 0.068108 0.052893 5.99395 11.27606 11.03434 -0.008685 0.009354 -0.022230 5.99395 4.77954 11.03434 -0.008685 -0.009354 -0.022230 5.75677 0.00000 3.77821 -0.012395 0.000000 0.008987 1.21978 0.00000 11.86833 -0.022696 0.000000 0.061116 4.64902 8.02780 13.79491 -0.005920 0.000000 0.023221 4.42898 0.00000 4.63127 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3.34088 0.006263 0.000000 0.005784 7.45057 8.02780 4.95547 0.001926 0.000000 0.013216 2.73337 14.14073 3.68521 -0.001316 -0.000807 0.011313 2.73337 1.91487 3.68521 -0.001316 0.000807 0.011313 0.19814 0.00000 13.53663 -0.007393 0.000000 -0.001431 6.48766 0.00000 1.90948 -0.000965 0.000000 0.007992 5.62952 8.02780 11.93479 0.006936 0.000000 -0.007693 6.40010 0.00000 14.92557 -0.007783 0.000000 0.010580 0.41565 0.00000 0.96023 -0.006446 0.000000 -0.007024 8.96569 8.02780 10.41499 0.003586 0.000000 -0.015606 1.55307 6.22314 14.08554 0.002442 0.001871 0.003449 1.55307 9.83246 14.08554 0.002442 -0.001871 0.003449 5.62530 5.89981 1.28919 -0.015261 -0.000793 -0.000330 5.62530 10.15579 1.28919 -0.015261 0.000793 -0.000330 4.41351 14.24733 11.43040 -0.006742 0.001858 -0.000459 4.41351 1.80827 11.43040 -0.006742 -0.001858 -0.000459 ----------------------------------------------------------------------------------- total drift: 0.109816 0.000000 0.288498 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9737912191 eV energy without entropy= -1366.9385437927 energy(sigma->0) = -1366.95616751 d Force = 0.2784220E-02[-0.136E-02, 0.692E-02] d Energy = 0.2273933E-02 0.510E-03 d Force = 0.6790203E+02[ 0.679E+02, 0.679E+02] d Ewald = 0.6790197E+02 0.610E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3345398E-02 (-0.6548992E-01) number of electron 1119.9999848 magnetization augmentation part 69.9517187 magnetization free energy = -0.134522719466E+04 energy without entropy= -0.134519169131E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1846735E-02 (-0.1517063E-02) number of electron 1119.9999848 magnetization augmentation part 69.9818168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4525 0.4525 free energy = -0.134522904140E+04 energy without entropy= -0.134519989907E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1075083E-02 (-0.9723114E-04) number of electron 1119.9999848 magnetization augmentation part 69.9042215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5274 0.9190 0.1358 free energy = -0.134523011648E+04 energy without entropy= -0.134518675848E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1635047E-02 (-0.7587363E-04) number of electron 1119.9999848 magnetization augmentation part 69.9600701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8620 1.5251 0.9302 0.1309 free energy = -0.134522848143E+04 energy without entropy= -0.134519479135E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.1066468E-03 (-0.1584408E-03) number of electron 1119.9999848 magnetization augmentation part 69.9559819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8824 2.0976 0.9450 0.1307 0.3562 free energy = -0.134522858808E+04 energy without entropy= -0.134519383603E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.7911063E-04 (-0.9675413E-04) number of electron 1119.9999848 magnetization augmentation part 69.9559819 magnetization free energy = -0.134522850897E+04 energy without entropy= -0.134519351140E+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 -40.1669 2 -40.0130 3 -39.8644 4 -39.8644 5 -44.3241 6 -44.3241 7 -42.9815 8 -42.9815 9 -42.9088 10 -42.9273 11 -41.4835 12 -41.4835 13 -39.9439 14 -39.9439 15 -42.8318 16 -42.8318 17 -94.8968 18 -94.8968 19 -94.8944 20 -94.8944 21 -99.5792 22 -99.5792 23 -99.0928 24 -99.0928 25 -96.5573 26 -96.5573 27 -98.3870 28 -98.3870 29 -96.1942 30 -96.1942 31 -98.2319 32 -98.2319 33 -74.7410 34 -74.7410 35 -74.7002 36 -74.7002 37 -74.6636 38 -74.6636 39 -74.7769 40 -74.7769 41 -74.8258 42 -74.8258 43 -74.6033 44 -74.6033 45 -74.0653 46 -74.0653 47 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-42.3458 206 -42.3458 207 -40.4754 208 -40.4754 209 -42.0764 210 -42.0764 211 -40.8194 212 -40.8194 213 -43.8020 214 -43.8020 215 -41.2485 216 -41.2485 217 -40.0245 218 -40.0245 219 -44.0476 220 -44.0476 221 -41.4988 222 -41.4988 223 -42.8911 224 -41.0242 225 -40.9734 226 -43.4695 227 -41.4511 228 -40.9299 229 -41.1093 230 -40.0098 231 -39.8577 232 -39.8577 233 -40.1026 234 -38.1380 235 -37.5589 236 -37.0865 237 -40.5137 238 -37.9891 239 -37.0529 240 -37.0529 241 -40.6228 242 -40.6228 243 -37.6687 244 -37.6687 245 -98.6236 246 -98.3075 247 -98.1297 248 -98.1297 249 -96.1104 250 -98.0923 251 -96.4597 252 -95.5919 253 -97.4352 254 -96.3917 255 -95.5480 256 -95.5480 257 -98.1796 258 -98.1796 259 -95.9124 260 -95.9124 E-fermi : -0.6526 XC(G=0): -5.2858 alpha+bet : -4.4302 Fermi energy: -0.6526146463 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8083 2.00000 2 -33.3359 2.00000 3 -33.3358 2.00000 4 -33.2246 2.00000 5 -32.8172 2.00000 6 -32.7358 2.00000 7 -32.5961 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8.02780 8.55888 0.005176 0.000000 0.003337 6.24760 0.00000 6.27340 -0.010766 0.000000 -0.002101 1.08616 0.00000 9.61863 0.020356 0.000000 0.051546 4.96694 8.02780 16.31208 0.000855 0.000000 0.018950 9.05438 8.02780 19.84979 0.025429 0.000000 0.043785 5.75409 0.00000 7.74662 -0.019144 0.000000 0.011731 1.59802 0.00000 8.13043 0.029911 0.000000 -0.011032 4.44760 8.02780 17.79553 0.049343 0.000000 -0.031936 0.33475 8.02780 18.55494 -0.000880 0.000000 0.013148 5.64994 2.49451 12.89851 -0.026987 -0.008627 -0.016263 5.64994 13.56109 12.89851 -0.026987 0.008627 -0.016263 1.34466 2.60038 2.53689 -0.015269 -0.006923 -0.004120 1.34466 13.45522 2.53689 -0.015269 0.006923 -0.004120 0.27398 10.38266 12.80384 0.015578 -0.003464 0.007474 0.27398 5.67294 12.80384 0.015578 0.003464 0.007474 6.43395 1.95258 14.16447 -0.009420 -0.007710 0.013585 6.43395 14.10302 14.16447 -0.009420 0.007710 0.013585 0.34281 2.14092 1.42337 -0.007681 -0.013680 -0.001558 0.34281 13.91468 1.42337 -0.007681 0.013680 -0.001558 8.91574 9.95310 11.60142 0.003317 -0.003363 -0.008626 8.91574 6.10250 11.60142 0.003317 0.003363 -0.008626 1.26075 5.96510 16.32169 -0.039175 -0.002803 0.058978 1.26075 10.09050 16.32169 -0.039175 0.002803 0.058978 4.72724 13.86195 9.45761 -0.003766 -0.003100 0.020823 4.72724 2.19365 9.45761 -0.003766 0.003100 0.020823 9.54007 6.39919 17.03561 -0.003331 0.021121 -0.011230 9.54007 9.65641 17.03561 -0.003331 -0.021121 -0.011230 6.09327 14.26547 8.85258 0.055509 0.026700 0.004742 6.09327 1.79013 8.85258 0.055509 -0.026700 0.004742 6.85254 2.28654 17.16289 0.024525 0.005746 0.032029 6.85254 13.76906 17.16289 0.024525 -0.005746 0.032029 9.42719 9.97459 9.18062 -0.011288 -0.004696 0.016271 9.42719 6.08101 9.18062 -0.011288 0.004696 0.016271 5.55192 1.62150 16.57037 0.056145 -0.004437 0.003851 5.55192 14.43410 16.57037 0.056145 0.004437 0.003851 1.29688 9.77099 8.71173 -0.019736 0.014614 -0.005701 1.29688 6.28461 8.71173 -0.019736 -0.014614 -0.005701 9.29504 2.04455 13.89222 -0.005543 0.012650 -0.005391 9.29504 14.01105 13.89222 -0.005543 -0.012650 -0.005391 7.13941 2.19949 1.68982 -0.006739 0.070431 0.013998 7.13941 13.85611 1.68982 -0.006739 -0.070431 0.013998 6.20140 10.05205 11.97202 0.001984 0.002889 -0.001222 6.20140 6.00355 11.97202 0.001984 -0.002889 -0.001222 0.10105 3.20619 14.86898 0.004289 0.011918 0.004827 0.10105 12.84941 14.86898 0.004289 -0.011918 0.004827 6.73002 3.73751 1.38286 0.061682 -0.062836 0.048841 6.73002 12.31809 1.38286 0.061682 0.062836 0.048841 5.99420 11.27577 11.03408 -0.006719 0.007283 -0.014317 5.99420 4.77983 11.03408 -0.006719 -0.007283 -0.014317 5.75562 0.00000 3.77907 -0.011809 0.000000 -0.004093 1.21963 0.00000 11.86835 -0.022582 0.000000 0.057362 4.64813 8.02780 13.79443 -0.000815 0.000000 0.016555 4.42780 0.00000 4.63228 0.008218 0.000000 0.000962 2.65868 0.00000 11.11566 0.020942 0.000000 0.001661 3.30167 8.02780 14.63698 -0.001163 0.000000 -0.007780 8.01479 8.02780 1.55434 -0.018073 0.000000 0.016931 4.47568 8.02780 4.04163 0.000580 0.000000 0.017240 5.54832 13.13362 4.34148 -0.002999 0.006867 -0.002353 5.54832 2.92198 4.34148 -0.002999 -0.006867 -0.002353 0.00561 0.00000 4.07285 0.000886 0.000000 0.002606 7.09207 0.00000 11.85014 -0.005590 0.000000 0.002900 8.43891 8.02780 14.26198 -0.004547 0.000000 -0.006542 3.38719 0.00000 14.12783 -0.003279 0.000000 0.009365 3.41295 0.00000 1.25832 0.015087 0.000000 -0.005990 2.38235 8.02780 11.69951 -0.004716 0.000000 -0.008095 4.43443 4.99034 14.23287 -0.006487 0.003608 -0.001180 4.43443 11.06526 14.23287 -0.006487 -0.003608 -0.001180 2.76461 5.03268 1.99636 0.001736 0.004346 0.003974 2.76461 11.02292 1.99636 0.001736 -0.004346 0.003974 1.63919 12.85764 12.02963 0.000407 0.002346 -0.007252 1.63919 3.19796 12.02963 0.000407 -0.002346 -0.007252 1.23423 8.02780 3.34113 0.006363 0.000000 0.005437 7.45047 8.02780 4.95623 0.000811 0.000000 0.012487 2.73281 14.14057 3.68409 -0.000527 -0.001311 0.011951 2.73281 1.91503 3.68409 -0.000527 0.001311 0.011951 0.19780 0.00000 13.53671 -0.007770 0.000000 -0.002207 6.48688 0.00000 1.91053 -0.000631 0.000000 0.007254 5.62969 8.02780 11.93457 0.005957 0.000000 -0.007631 6.39833 0.00000 14.92613 -0.006044 0.000000 0.009902 0.41505 0.00000 0.96039 -0.007444 0.000000 -0.007444 8.96545 8.02780 10.41388 0.002659 0.000000 -0.015589 1.55275 6.22316 14.08468 0.003673 0.002609 0.004084 1.55275 9.83244 14.08468 0.003673 -0.002609 0.004084 5.62472 5.89988 1.28955 -0.016080 -0.000363 0.000238 5.62472 10.15572 1.28955 -0.016080 0.000363 0.000238 4.41318 14.24760 11.43052 -0.006565 0.001362 -0.001672 4.41318 1.80800 11.43052 -0.006565 -0.001362 -0.001672 ----------------------------------------------------------------------------------- total drift: 0.128002 -0.000000 0.137909 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9766133811 eV energy without entropy= -1366.9416158068 energy(sigma->0) = -1366.95911459 d Force = 0.2811230E-02[ 0.240E-02, 0.322E-02] d Energy = 0.2822162E-02-0.109E-04 d Force = 0.2234977E+02[ 0.224E+02, 0.223E+02] d Ewald = 0.2234977E+02 0.322E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002822 1 .order -0.002811 -0.003218 -0.002404 (g-gl).g = 0.385E-01 g.g = 0.393E-01 gl.gl = 0.197E-01 g(Force) = 0.393E-01 g(Stress)= 0.000E+00 ortho =-0.249E-02 gamma = 1.95406 trial = 0.09335 opt step = 0.36908 (harmonic = 0.36908) maximal distance =0.03019836 next E = -1366.980153 (d E = -0.00636) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1003620E-02 (-0.5707221E+00) number of electron 1119.9999851 magnetization augmentation part 69.9474994 magnetization free energy = -0.134522758446E+04 energy without entropy= -0.134519100613E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1438042E-01 (-0.1307398E-01) number of electron 1119.9999851 magnetization augmentation part 70.0143966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5536 0.5536 free energy = -0.134524196488E+04 energy without entropy= -0.134522053665E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1088941E-01 (-0.4441567E-02) number of electron 1119.9999851 magnetization augmentation part 69.8028958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5211 0.9049 0.1373 free energy = -0.134525285429E+04 energy without entropy= -0.134520066951E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1398254E-01 (-0.4153989E-02) number of electron 1119.9999851 magnetization augmentation part 69.9761177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7959 1.3570 0.9033 0.1275 free energy = -0.134523887175E+04 energy without entropy= -0.134520861201E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.3151972E-03 (-0.1241489E-02) number of electron 1119.9999851 magnetization augmentation part 69.9617644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8914 2.1044 0.9419 0.1275 0.3918 free energy = -0.134523918695E+04 energy without entropy= -0.134520530250E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.5183419E-03 (-0.6727010E-03) number of electron 1119.9999851 magnetization augmentation part 69.9524596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9186 2.2679 0.9162 0.9162 0.1275 0.3651 free energy = -0.134523866861E+04 energy without entropy= -0.134520312441E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.1319015E-04 (-0.4374960E-04) number of electron 1119.9999851 magnetization augmentation part 69.9524596 magnetization free energy = -0.134523865542E+04 energy without entropy= -0.134520408305E+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 -40.1611 2 -40.0095 3 -39.8699 4 -39.8699 5 -44.3267 6 -44.3267 7 -42.9838 8 -42.9838 9 -42.9045 10 -42.9258 11 -41.4827 12 -41.4827 13 -39.9429 14 -39.9429 15 -42.8264 16 -42.8264 17 -94.8983 18 -94.8983 19 -94.9022 20 -94.9022 21 -99.5716 22 -99.5716 23 -99.0922 24 -99.0922 25 -96.5545 26 -96.5545 27 -98.3858 28 -98.3858 29 -96.1885 30 -96.1885 31 -98.2339 32 -98.2339 33 -74.7433 34 -74.7433 35 -74.7051 36 -74.7051 37 -74.6562 38 -74.6562 39 -74.7777 40 -74.7777 41 -74.8359 42 -74.8359 43 -74.6133 44 -74.6133 45 -74.0659 46 -74.0659 47 -74.0557 48 -74.0557 49 -76.2137 50 -75.8939 51 -75.8939 52 -76.0620 53 -76.0620 54 -78.6849 55 -78.6849 56 -79.0512 57 -79.0512 58 -78.9955 59 -78.9955 60 -79.1833 61 -79.1833 62 -78.6757 63 -78.6757 64 -78.7223 65 -78.7223 66 -79.4097 67 -79.4097 68 -78.5554 69 -78.5554 70 -79.3686 71 -80.3364 72 -80.3364 73 -79.3060 74 -79.3060 75 -79.3486 76 -79.3486 77 -80.0363 78 -80.0363 79 -79.2577 80 -75.7184 81 -75.7184 82 -77.8525 83 -77.8525 84 -76.0214 85 -76.0214 86 -77.9468 87 -77.9468 88 -75.9916 89 -75.9916 90 -77.9517 91 -77.9517 92 -76.1996 93 -76.1996 94 -78.1288 95 -78.1288 96 -75.7583 97 -75.7583 98 -78.0627 99 -78.0627 100 -75.8698 101 -75.8698 102 -77.9454 103 -77.9454 104 -76.3382 105 -76.3382 106 -77.7514 107 -77.7514 108 -75.6726 109 -75.6726 110 -77.4457 111 -77.4457 112 -76.6633 113 -78.5127 114 -79.0156 115 -78.2363 116 -76.2394 117 -76.4923 118 -77.5296 119 -77.5296 120 -80.2184 121 -80.2184 122 -77.7122 123 -77.7122 124 -76.3145 125 -76.3145 126 -78.2030 127 -78.2030 128 -76.6745 129 -76.6745 130 -78.8270 131 -78.8270 132 -77.2007 133 -77.2007 134 -80.5965 135 -80.5965 136 -77.8262 137 -77.8262 138 -79.6233 139 -77.8108 140 -77.2289 141 -40.0537 142 -40.1941 143 -39.3785 144 -39.3785 145 -39.3243 146 -39.3243 147 -39.6555 148 -39.6555 149 -39.1884 150 -39.1884 151 -43.3152 152 -43.1414 153 -43.2854 154 -43.2854 155 -43.5554 156 -43.5554 157 -43.0927 158 -43.0927 159 -42.8946 160 -42.8946 161 -42.9789 162 -42.9789 163 -43.1227 164 -43.1227 165 -43.5924 166 -43.5924 167 -42.8522 168 -42.8522 169 -43.0652 170 -43.1476 171 -40.5363 172 -41.6222 173 -40.5237 174 -42.5179 175 -42.6048 176 -40.7847 177 -39.8451 178 -40.3127 179 -42.9131 180 -42.5644 181 -40.1815 182 -40.3810 183 -40.8851 184 -40.8851 185 -43.1864 186 -43.1864 187 -40.6247 188 -40.6247 189 -40.8686 190 -40.8686 191 -43.3607 192 -43.3607 193 -41.4717 194 -41.4717 195 -40.0070 196 -40.0070 197 -41.2157 198 -41.2157 199 -39.8975 200 -39.8975 201 -41.8550 202 -41.8550 203 -40.3087 204 -40.3087 205 -42.3296 206 -42.3296 207 -40.4780 208 -40.4780 209 -42.0690 210 -42.0690 211 -40.8161 212 -40.8161 213 -43.8031 214 -43.8031 215 -41.2476 216 -41.2476 217 -40.0166 218 -40.0166 219 -44.0576 220 -44.0576 221 -41.4924 222 -41.4924 223 -42.9066 224 -41.0221 225 -40.9808 226 -43.4814 227 -41.4518 228 -40.9332 229 -41.1097 230 -40.0082 231 -39.8586 232 -39.8586 233 -40.0996 234 -38.1402 235 -37.5556 236 -37.0791 237 -40.5129 238 -37.9861 239 -37.0511 240 -37.0511 241 -40.6234 242 -40.6234 243 -37.6661 244 -37.6661 245 -98.6215 246 -98.3037 247 -98.1290 248 -98.1290 249 -96.1099 250 -98.0928 251 -96.4574 252 -95.5974 253 -97.4355 254 -96.3961 255 -95.5465 256 -95.5465 257 -98.1823 258 -98.1823 259 -95.9110 260 -95.9110 E-fermi : -0.6533 XC(G=0): -5.2818 alpha+bet : -4.4302 Fermi energy: -0.6532567195 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8087 2.00000 2 -33.3366 2.00000 3 -33.3365 2.00000 4 -33.2239 2.00000 5 -32.8142 2.00000 6 -32.7341 2.00000 7 -32.5969 2.00000 8 -32.5966 2.00000 9 -30.8581 2.00000 10 -30.7175 2.00000 11 -30.3919 2.00000 12 -30.3918 2.00000 13 -30.2805 2.00000 14 -29.8171 2.00000 15 -29.7859 2.00000 16 -29.7858 2.00000 17 -28.0029 2.00000 18 -27.9960 2.00000 19 -27.4343 2.00000 20 -27.4289 2.00000 21 -26.7653 2.00000 22 -26.7596 2.00000 23 -26.6452 2.00000 24 -26.6396 2.00000 25 -25.1464 2.00000 26 -25.1453 2.00000 27 -24.9479 2.00000 28 -24.9418 2.00000 29 -24.8582 2.00000 30 -24.8545 2.00000 31 -24.7679 2.00000 32 -24.7659 2.00000 33 -24.5935 2.00000 34 -24.5906 2.00000 35 -24.5391 2.00000 36 -24.5337 2.00000 37 -24.3015 2.00000 38 -24.1287 2.00000 39 -24.1102 2.00000 40 -24.1014 2.00000 41 -24.0385 2.00000 42 -24.0336 2.00000 43 -23.9101 2.00000 44 -23.8282 2.00000 45 -23.8141 2.00000 46 -23.8049 2.00000 47 -23.7881 2.00000 48 -23.7544 2.00000 49 -23.6693 2.00000 50 -23.6542 2.00000 51 -23.4947 2.00000 52 -23.4756 2.00000 53 -23.3432 2.00000 54 -23.2981 2.00000 55 -23.2945 2.00000 56 -23.2884 2.00000 57 -23.2674 2.00000 58 -23.2616 2.00000 59 -23.2302 2.00000 60 -23.2257 2.00000 61 -23.1514 2.00000 62 -23.1151 2.00000 63 -23.1117 2.00000 64 -23.0170 2.00000 65 -22.9461 2.00000 66 -22.9312 2.00000 67 -22.6569 2.00000 68 -22.6518 2.00000 69 -22.6132 2.00000 70 -22.6071 2.00000 71 -22.5331 2.00000 72 -22.5299 2.00000 73 -22.4927 2.00000 74 -22.4586 2.00000 75 -22.4514 2.00000 76 -22.4449 2.00000 77 -22.4155 2.00000 78 -22.4041 2.00000 79 -22.3606 2.00000 80 -22.3215 2.00000 81 -22.3001 2.00000 82 -22.2959 2.00000 83 -22.2548 2.00000 84 -22.1444 2.00000 85 -22.1405 2.00000 86 -21.9222 2.00000 87 -21.8045 2.00000 88 -21.8009 2.00000 89 -21.3763 2.00000 90 -21.3611 2.00000 91 -21.3556 2.00000 92 -21.2768 2.00000 93 -21.1005 2.00000 94 -21.0433 2.00000 95 -20.9533 2.00000 96 -20.9326 2.00000 97 -20.7912 2.00000 98 -20.7884 2.00000 99 -20.7707 2.00000 100 -20.7543 2.00000 101 -20.6492 2.00000 102 -20.6474 2.00000 103 -20.6361 2.00000 104 -20.6148 2.00000 105 -20.5100 2.00000 106 -20.5005 2.00000 107 -20.4267 2.00000 108 -20.3787 2.00000 109 -20.3520 2.00000 110 -20.3515 2.00000 111 -20.2187 2.00000 112 -20.2077 2.00000 113 -19.1968 2.00000 114 -19.1791 2.00000 115 -19.1790 2.00000 116 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1.26205 5.96671 16.32136 -0.027966 -0.004328 0.030725 1.26205 10.08889 16.32136 -0.027966 0.004328 0.030725 4.72572 13.86162 9.45636 -0.000837 -0.002338 0.021522 4.72572 2.19398 9.45636 -0.000837 0.002338 0.021522 9.54044 6.40072 17.03381 0.001683 0.019088 -0.013019 9.54044 9.65488 17.03381 0.001683 -0.019088 -0.013019 6.09320 14.26475 8.85340 0.042245 0.023979 0.000198 6.09320 1.79085 8.85340 0.042245 -0.023979 0.000198 6.86317 2.29425 17.17888 0.005078 0.000319 0.031267 6.86317 13.76135 17.17888 0.005078 -0.000319 0.031267 9.43069 9.96593 9.18088 -0.001551 -0.000906 0.010315 9.43069 6.08967 9.18088 -0.001551 0.000906 0.010315 5.57448 1.62412 16.56574 0.047988 -0.029284 -0.027111 5.57448 14.43148 16.56574 0.047988 0.029284 -0.027111 1.30090 9.77263 8.70828 -0.014949 0.003205 0.001354 1.30090 6.28297 8.70828 -0.014949 -0.003205 0.001354 9.29560 2.04470 13.89233 -0.003292 0.013426 -0.000780 9.29560 14.01090 13.89233 -0.003292 -0.013426 -0.000780 7.13701 2.20013 1.68994 -0.003755 0.080388 0.019480 7.13701 13.85547 1.68994 -0.003755 -0.080388 0.019480 6.20029 10.05162 11.97246 0.003415 -0.002186 0.000741 6.20029 6.00398 11.97246 0.003415 0.002186 0.000741 0.09947 3.20759 14.86988 0.006238 0.004239 -0.005388 0.09947 12.84801 14.86988 0.006238 -0.004239 -0.005388 6.72908 3.73800 1.38226 0.045458 -0.046996 0.035526 6.72908 12.31760 1.38226 0.045458 0.046996 0.035526 5.99495 11.27490 11.03328 -0.000669 0.000930 0.008631 5.99495 4.78070 11.03328 -0.000669 -0.000930 0.008631 5.75224 0.00000 3.78160 -0.009825 0.000000 -0.043406 1.21919 0.00000 11.86841 -0.022213 0.000000 0.045690 4.64547 8.02780 13.79299 0.015008 0.000000 -0.003471 4.42431 0.00000 4.63525 -0.024895 0.000000 -0.011718 2.65753 0.00000 11.11451 0.022947 0.000000 0.000823 3.30136 8.02780 14.63706 -0.009566 0.000000 -0.005543 8.01583 8.02780 1.55000 -0.017601 0.000000 0.013205 4.47284 8.02780 4.04115 0.007709 0.000000 0.019932 5.54726 13.13526 4.34033 -0.004092 0.004635 0.005495 5.54726 2.92034 4.34033 -0.004092 -0.004635 0.005495 0.00291 0.00000 4.07091 -0.000919 0.000000 0.005453 7.09210 0.00000 11.85004 -0.006554 0.000000 0.004399 8.43931 8.02780 14.25992 -0.010344 0.000000 0.002680 3.38515 0.00000 14.12767 -0.004390 0.000000 0.010451 3.40958 0.00000 1.25595 0.015067 0.000000 -0.003756 2.38161 8.02780 11.69702 -0.005769 0.000000 -0.011822 4.43427 4.99044 14.23579 -0.010036 0.004469 -0.003297 4.43427 11.06516 14.23579 -0.010036 -0.004469 -0.003297 2.76382 5.03036 1.99745 0.001033 0.007384 0.005404 2.76382 11.02524 1.99745 0.001033 -0.007384 0.005404 1.63856 12.85742 12.02989 0.003254 0.000803 -0.004408 1.63856 3.19818 12.02989 0.003254 -0.000803 -0.004408 1.23301 8.02780 3.34187 0.008081 0.000000 0.004105 7.45019 8.02780 4.95845 -0.002357 0.000000 0.010219 2.73114 14.14012 3.68078 0.000844 -0.002515 0.014583 2.73114 1.91548 3.68078 0.000844 0.002515 0.014583 0.19680 0.00000 13.53694 -0.006946 0.000000 -0.004378 6.48458 0.00000 1.91363 0.001193 0.000000 0.004047 5.63018 8.02780 11.93391 0.004323 0.000000 -0.005215 6.39309 0.00000 14.92780 0.001710 0.000000 0.007842 0.41325 0.00000 0.96086 -0.009180 0.000000 -0.009873 8.96474 8.02780 10.41060 0.001853 0.000000 -0.014233 1.55181 6.22322 14.08213 0.009711 0.004635 0.010422 1.55181 9.83238 14.08213 0.009711 -0.004635 0.010422 5.62298 5.90007 1.29059 -0.018466 0.001274 -0.000397 5.62298 10.15553 1.29059 -0.018466 -0.001274 -0.000397 4.41224 14.24837 11.43090 -0.005540 -0.000031 -0.004664 4.41224 1.80723 11.43090 -0.005540 0.000031 -0.004664 ----------------------------------------------------------------------------------- total drift: 0.026206 0.000000 -0.058608 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9812342292 eV energy without entropy= -1366.9466618629 energy(sigma->0) = -1366.96394805 d Force = 0.4473718E-02[ 0.185E-02, 0.710E-02] d Energy = 0.4620848E-02-0.147E-03 d Force = 0.6607420E+02[ 0.661E+02, 0.660E+02] d Ewald = 0.6607413E+02 0.627E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7816328E-03 (-0.7046633E-01) number of electron 1119.9999852 magnetization augmentation part 69.9524122 magnetization free energy = -0.134523945024E+04 energy without entropy= -0.134520395793E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2042730E-02 (-0.1654318E-02) number of electron 1119.9999852 magnetization augmentation part 69.9848334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4454 0.4454 free energy = -0.134524149297E+04 energy without entropy= -0.134521288073E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1115118E-02 (-0.1051213E-03) number of electron 1119.9999852 magnetization augmentation part 69.9035274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5243 0.9123 0.1362 free energy = -0.134524260809E+04 energy without entropy= -0.134519904849E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.1744252E-02 (-0.1253352E-03) number of electron 1119.9999852 magnetization augmentation part 69.9617296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7193 1.1852 0.8417 0.1308 free energy = -0.134524086384E+04 energy without entropy= -0.134520734644E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.9195614E-04 (-0.2122624E-03) number of electron 1119.9999852 magnetization augmentation part 69.9587092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8829 2.1122 0.9429 0.3456 0.1309 free energy = -0.134524095579E+04 energy without entropy= -0.134520667091E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.8683477E-04 (-0.9928636E-04) number of electron 1119.9999852 magnetization augmentation part 69.9587092 magnetization free energy = -0.134524086896E+04 energy without entropy= -0.134520598966E+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 -40.1586 2 -40.0070 3 -39.8715 4 -39.8715 5 -44.3280 6 -44.3280 7 -42.9846 8 -42.9846 9 -42.9027 10 -42.9254 11 -41.4822 12 -41.4822 13 -39.9419 14 -39.9419 15 -42.8246 16 -42.8246 17 -94.8985 18 -94.8985 19 -94.9029 20 -94.9029 21 -99.5688 22 -99.5688 23 -99.0921 24 -99.0921 25 -96.5531 26 -96.5531 27 -98.3853 28 -98.3853 29 -96.1860 30 -96.1860 31 -98.2346 32 -98.2346 33 -74.7438 34 -74.7438 35 -74.7073 36 -74.7073 37 -74.6544 38 -74.6544 39 -74.7770 40 -74.7770 41 -74.8346 42 -74.8346 43 -74.6175 44 -74.6175 45 -74.0674 46 -74.0674 47 -74.0521 48 -74.0521 49 -76.2138 50 -75.8937 51 -75.8937 52 -76.0621 53 -76.0621 54 -78.6826 55 -78.6826 56 -79.0494 57 -79.0494 58 -78.9927 59 -78.9927 60 -79.1807 61 -79.1807 62 -78.6736 63 -78.6736 64 -78.7256 65 -78.7256 66 -79.4089 67 -79.4089 68 -78.5561 69 -78.5561 70 -79.3678 71 -80.3360 72 -80.3360 73 -79.3051 74 -79.3051 75 -79.3463 76 -79.3463 77 -80.0372 78 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-0.005107 0.010384 5.62237 5.90014 1.29095 -0.020167 0.001873 -0.001127 5.62237 10.15546 1.29095 -0.020167 -0.001873 -0.001127 4.41190 14.24864 11.43103 -0.006216 0.000112 -0.005593 4.41190 1.80696 11.43103 -0.006216 -0.000112 -0.005593 ----------------------------------------------------------------------------------- total drift: 0.088791 0.000000 0.002861 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9815115013 eV energy without entropy= -1366.9466322007 energy(sigma->0) = -1366.96407185 d Force = 0.2909380E-03[-0.661E-04, 0.648E-03] d Energy = 0.2772721E-03 0.137E-04 d Force = 0.2321973E+02[ 0.232E+02, 0.232E+02] d Ewald = 0.2321973E+02 0.313E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3411647E-02 (-0.2236427E-01) number of electron 1119.9999853 magnetization augmentation part 69.9595792 magnetization free energy = -0.134524436744E+04 energy without entropy= -0.134521049832E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.8452758E-03 (-0.7052794E-03) number of electron 1119.9999853 magnetization augmentation part 69.9346999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4717 0.4717 free energy = -0.134524521272E+04 energy without entropy= -0.134520669329E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.8976474E-03 (-0.2579067E-03) number of electron 1119.9999853 magnetization augmentation part 69.9961713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6210 1.0912 0.1507 free energy = -0.134524611036E+04 energy without entropy= -0.134522058587E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.1200061E-02 (-0.5563445E-04) number of electron 1119.9999853 magnetization augmentation part 69.9535973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6090 1.2866 0.3901 0.1504 free energy = -0.134524491030E+04 energy without entropy= -0.134520987946E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.1016883E-03 (-0.1979301E-03) number of electron 1119.9999853 magnetization augmentation part 69.9597998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8584 1.9896 0.9803 0.3151 0.1486 free energy = -0.134524480861E+04 energy without entropy= -0.134521100615E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.6722694E-05 (-0.1135904E-04) number of electron 1119.9999853 magnetization augmentation part 69.9597998 magnetization free energy = -0.134524480189E+04 energy without entropy= -0.134520990770E+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 -40.1538 2 -40.0023 3 -39.8717 4 -39.8717 5 -44.3295 6 -44.3295 7 -42.9882 8 -42.9882 9 -42.9052 10 -42.9264 11 -41.4799 12 -41.4799 13 -39.9374 14 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2.76341 11.02638 1.99806 0.001202 -0.006837 0.006313 1.63826 12.85732 12.02998 0.003576 0.000688 -0.003394 1.63826 3.19828 12.02998 0.003576 -0.000688 -0.003394 1.23244 8.02780 3.34228 0.007105 0.000000 0.005014 7.45002 8.02780 4.95968 -0.004023 0.000000 0.009873 2.73029 14.13986 3.67920 0.000402 -0.002808 0.013934 2.73029 1.91574 3.67920 0.000402 0.002808 0.013934 0.19623 0.00000 13.53702 -0.006010 0.000000 -0.007037 6.48341 0.00000 1.91525 -0.000275 0.000000 0.004601 5.63047 8.02780 11.93352 0.003430 0.000000 -0.005756 6.39042 0.00000 14.92872 0.004058 0.000000 0.006800 0.41224 0.00000 0.96101 -0.011180 0.000000 -0.011859 8.96438 8.02780 10.40877 0.000744 0.000000 -0.016291 1.55141 6.22329 14.08090 0.010340 0.005389 0.009873 1.55141 9.83231 14.08090 0.010340 -0.005389 0.009873 5.62192 5.90019 1.29111 -0.020563 0.002793 -0.001897 5.62192 10.15541 1.29111 -0.020563 -0.002793 -0.001897 4.41170 14.24877 11.43105 -0.005755 -0.000035 -0.004499 4.41170 1.80683 11.43105 -0.005755 0.000035 -0.004499 ----------------------------------------------------------------------------------- total drift: 0.080049 0.000000 0.039895 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9843620913 eV energy without entropy= -1366.9494679015 energy(sigma->0) = -1366.96691500 d Force = 0.2822328E-02[ 0.208E-02, 0.356E-02] d Energy = 0.2850590E-02-0.283E-04 d Force = 0.8363758E+01[ 0.836E+01, 0.837E+01] d Ewald = 0.8363757E+01 0.129E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002851 1 .order -0.002822 -0.003561 -0.002084 (g-gl).g = 0.107E-01 g.g = 0.214E-01 gl.gl = 0.393E-01 g(Force) = 0.214E-01 g(Stress)= 0.000E+00 ortho =-0.683E-03 gamma = 0.27079 trial = 0.16786 opt step = 0.40473 (harmonic = 0.40473) maximal distance =0.00986257 next E = -1366.985804 (d E = -0.00429) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2094850E-02 (-0.4442748E-01) number of electron 1119.9999854 magnetization augmentation part 69.9602692 magnetization free energy = -0.134524690346E+04 energy without entropy= -0.134521340725E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1633988E-02 (-0.1350003E-02) number of electron 1119.9999854 magnetization augmentation part 69.9251177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4775 0.4775 free energy = -0.134524853745E+04 energy without entropy= -0.134520860041E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1846442E-02 (-0.5028161E-03) number of electron 1119.9999854 magnetization augmentation part 70.0098472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6309 1.1069 0.1549 free energy = -0.134525038389E+04 energy without entropy= -0.134522872211E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.2427389E-02 (-0.9970544E-04) number of electron 1119.9999854 magnetization augmentation part 69.9550423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6126 1.2942 0.3852 0.1584 free energy = -0.134524795650E+04 energy without entropy= -0.134521343602E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1922238E-03 (-0.3506171E-03) number of electron 1119.9999854 magnetization augmentation part 69.9622859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7739 1.7402 0.8731 0.1553 0.3270 free energy = -0.134524776428E+04 energy without entropy= -0.134521473284E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.3210279E-04 (-0.1787438E-04) number of electron 1119.9999854 magnetization augmentation part 69.9622859 magnetization free energy = -0.134524773218E+04 energy without entropy= -0.134521298930E+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 -40.1470 2 -39.9955 3 -39.8714 4 -39.8714 5 -44.3316 6 -44.3316 7 -42.9934 8 -42.9934 9 -42.9092 10 -42.9277 11 -41.4765 12 -41.4765 13 -39.9307 14 -39.9307 15 -42.8165 16 -42.8165 17 -94.8936 18 -94.8936 19 -94.9042 20 -94.9042 21 -99.5692 22 -99.5692 23 -99.0901 24 -99.0901 25 -96.5477 26 -96.5477 27 -98.3844 28 -98.3844 29 -96.1781 30 -96.1781 31 -98.2341 32 -98.2341 33 -74.7454 34 -74.7454 35 -74.7112 36 -74.7112 37 -74.6315 38 -74.6315 39 -74.7633 40 -74.7633 41 -74.8274 42 -74.8274 43 -74.6139 44 -74.6139 45 -74.0765 46 -74.0765 47 -74.0608 48 -74.0608 49 -76.2102 50 -75.8944 51 -75.8944 52 -76.0513 53 -76.0513 54 -78.6832 55 -78.6832 56 -79.0611 57 -79.0611 58 -78.9706 59 -78.9706 60 -79.1956 61 -79.1956 62 -78.6790 63 -78.6790 64 -78.7239 65 -78.7239 66 -79.4069 67 -79.4069 68 -78.5482 69 -78.5482 70 -79.3699 71 -80.3369 72 -80.3369 73 -79.3119 74 -79.3119 75 -79.3412 76 -79.3412 77 -80.0351 78 -80.0351 79 -79.2615 80 -75.7160 81 -75.7160 82 -77.8639 83 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-42.9742 162 -42.9742 163 -43.1100 164 -43.1100 165 -43.5946 166 -43.5946 167 -42.8443 168 -42.8443 169 -43.0939 170 -43.1354 171 -40.5049 172 -41.6091 173 -40.5482 174 -42.5123 175 -42.5976 176 -40.7743 177 -39.8463 178 -40.2733 179 -42.9145 180 -42.5499 181 -40.1908 182 -40.3756 183 -40.8660 184 -40.8660 185 -43.1910 186 -43.1910 187 -40.6102 188 -40.6102 189 -40.8621 190 -40.8621 191 -43.3614 192 -43.3614 193 -41.4670 194 -41.4670 195 -40.0184 196 -40.0184 197 -41.2128 198 -41.2128 199 -39.8837 200 -39.8837 201 -41.8280 202 -41.8280 203 -40.2963 204 -40.2963 205 -42.3113 206 -42.3113 207 -40.4545 208 -40.4545 209 -42.0687 210 -42.0687 211 -40.8148 212 -40.8148 213 -43.8373 214 -43.8373 215 -41.2433 216 -41.2433 217 -40.0058 218 -40.0058 219 -44.0954 220 -44.0954 221 -41.4907 222 -41.4907 223 -42.8904 224 -40.9942 225 -40.9778 226 -43.4716 227 -41.4378 228 -40.9231 229 -41.1136 230 -40.0090 231 -39.8574 232 -39.8574 233 -40.1021 234 -38.1391 235 -37.5501 236 -37.0709 237 -40.5163 238 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5.62129 5.90026 1.29134 -0.020733 0.003974 -0.002859 5.62129 10.15534 1.29134 -0.020733 -0.003974 -0.002859 4.41141 14.24895 11.43107 -0.005566 -0.000007 -0.002856 4.41141 1.80665 11.43107 -0.005566 0.000007 -0.002856 ----------------------------------------------------------------------------------- total drift: 0.099030 0.000000 0.084788 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9857655240 eV energy without entropy= -1366.9510226475 energy(sigma->0) = -1366.96839409 d Force = 0.1429582E-02[-0.815E-04, 0.294E-02] d Energy = 0.1403433E-02 0.261E-04 d Force = 0.1179635E+02[ 0.118E+02, 0.118E+02] d Ewald = 0.1179635E+02 0.156E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2943390E-02 (-0.2389027E-01) number of electron 1119.9999855 magnetization augmentation part 69.9543116 magnetization free energy = -0.134525070767E+04 energy without entropy= -0.134521610428E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4899700E-03 (-0.5651477E-03) number of electron 1119.9999855 magnetization augmentation part 69.9603931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9846 0.9846 free energy = -0.134525119764E+04 energy without entropy= -0.134521785985E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6331238E-03 (-0.5868365E-04) number of electron 1119.9999855 magnetization augmentation part 69.9222389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6042 1.0565 0.1518 free energy = -0.134525183076E+04 energy without entropy= -0.134521148430E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.6928412E-03 (-0.3078088E-04) number of electron 1119.9999855 magnetization augmentation part 69.9598728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9307 1.6842 0.9770 0.1308 free energy = -0.134525113792E+04 energy without entropy= -0.134521772766E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1974369E-04 (-0.3197262E-04) number of electron 1119.9999855 magnetization augmentation part 69.9598728 magnetization free energy = -0.134525115767E+04 energy without entropy= -0.134521663626E+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 -40.1474 2 -39.9927 3 -39.8720 4 -39.8720 5 -44.3315 6 -44.3315 7 -42.9904 8 -42.9904 9 -42.9089 10 -42.9259 11 -41.4755 12 -41.4755 13 -39.9306 14 -39.9306 15 -42.8168 16 -42.8168 17 -94.8964 18 -94.8964 19 -94.9019 20 -94.9019 21 -99.5684 22 -99.5684 23 -99.0879 24 -99.0879 25 -96.5474 26 -96.5474 27 -98.3833 28 -98.3833 29 -96.1773 30 -96.1773 31 -98.2327 32 -98.2327 33 -74.7426 34 -74.7426 35 -74.7183 36 -74.7183 37 -74.6415 38 -74.6415 39 -74.7672 40 -74.7672 41 -74.8227 42 -74.8227 43 -74.6100 44 -74.6100 45 -74.0780 46 -74.0780 47 -74.0564 48 -74.0564 49 -76.2093 50 -75.8965 51 -75.8965 52 -76.0510 53 -76.0510 54 -78.6808 55 -78.6808 56 -79.0575 57 -79.0575 58 -78.9743 59 -78.9743 60 -79.1940 61 -79.1940 62 -78.6782 63 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143 -39.3910 144 -39.3910 145 -39.3366 146 -39.3366 147 -39.6520 148 -39.6520 149 -39.1419 150 -39.1419 151 -43.3190 152 -43.1475 153 -43.2841 154 -43.2841 155 -43.5534 156 -43.5534 157 -43.1196 158 -43.1196 159 -42.9072 160 -42.9072 161 -42.9703 162 -42.9703 163 -43.1058 164 -43.1058 165 -43.5897 166 -43.5897 167 -42.8388 168 -42.8388 169 -43.0896 170 -43.1392 171 -40.5081 172 -41.6041 173 -40.5388 174 -42.5085 175 -42.5941 176 -40.7737 177 -39.8506 178 -40.2771 179 -42.9114 180 -42.5509 181 -40.1913 182 -40.3729 183 -40.8632 184 -40.8632 185 -43.1893 186 -43.1893 187 -40.6070 188 -40.6070 189 -40.8610 190 -40.8610 191 -43.3612 192 -43.3612 193 -41.4660 194 -41.4660 195 -40.0160 196 -40.0160 197 -41.2083 198 -41.2083 199 -39.8857 200 -39.8857 201 -41.8244 202 -41.8244 203 -40.2923 204 -40.2923 205 -42.3103 206 -42.3103 207 -40.4515 208 -40.4515 209 -42.0666 210 -42.0666 211 -40.8153 212 -40.8153 213 -43.8465 214 -43.8465 215 -41.2418 216 -41.2418 217 -40.0064 218 -40.0064 219 -44.1012 220 -44.1012 221 -41.4895 222 -41.4895 223 -42.8799 224 -40.9894 225 -40.9755 226 -43.4671 227 -41.4325 228 -40.9226 229 -41.1140 230 -40.0091 231 -39.8566 232 -39.8566 233 -40.1015 234 -38.1380 235 -37.5506 236 -37.0698 237 -40.5169 238 -37.9859 239 -37.0457 240 -37.0457 241 -40.6227 242 -40.6227 243 -37.6634 244 -37.6634 245 -98.6205 246 -98.3020 247 -98.1303 248 -98.1303 249 -96.1100 250 -98.0955 251 -96.4545 252 -95.6026 253 -97.4416 254 -96.4030 255 -95.5437 256 -95.5437 257 -98.1837 258 -98.1837 259 -95.9071 260 -95.9071 E-fermi : -0.6546 XC(G=0): -5.2847 alpha+bet : -4.4302 Fermi energy: -0.6545976055 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8129 2.00000 2 -33.3361 2.00000 3 -33.3360 2.00000 4 -33.2278 2.00000 5 -32.8160 2.00000 6 -32.7349 2.00000 7 -32.5948 2.00000 8 -32.5945 2.00000 9 -30.8558 2.00000 10 -30.7173 2.00000 11 -30.3892 2.00000 12 -30.3891 2.00000 13 -30.2755 2.00000 14 -29.8079 2.00000 15 -29.7805 2.00000 16 -29.7804 2.00000 17 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5.63076 8.02780 11.93308 0.001460 0.000000 -0.007254 6.38850 0.00000 14.92957 0.005138 0.000000 0.006982 0.41122 0.00000 0.96085 -0.011505 0.000000 -0.011930 8.96413 8.02780 10.40701 0.001546 0.000000 -0.017954 1.55134 6.22347 14.08019 0.008836 0.005435 0.006514 1.55134 9.83213 14.08019 0.008836 -0.005435 0.006514 5.62065 5.90034 1.29147 -0.019818 0.004335 -0.003281 5.62065 10.15526 1.29147 -0.019818 -0.004335 -0.003281 4.41115 14.24908 11.43106 -0.006207 -0.000012 -0.002907 4.41115 1.80652 11.43106 -0.006207 0.000012 -0.002907 ----------------------------------------------------------------------------------- total drift: 0.141935 0.000000 0.021711 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9884439844 eV energy without entropy= -1366.9539225754 energy(sigma->0) = -1366.97118328 d Force = 0.2649638E-02[ 0.215E-02, 0.314E-02] d Energy = 0.2678460E-02-0.288E-04 d Force = 0.1881060E+01[ 0.188E+01, 0.188E+01] d Ewald = 0.1881061E+01-0.326E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002678 1 .order -0.002650 -0.003145 -0.002154 (g-gl).g = 0.158E-01 g.g = 0.149E-01 gl.gl = 0.214E-01 g(Force) = 0.149E-01 g(Stress)= 0.000E+00 ortho =-0.344E-03 gamma = 0.73899 trial = 0.21523 opt step = 0.68343 (harmonic = 0.68343) maximal distance =0.01438990 next E = -1366.990758 (d E = -0.00499) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1861994E-02 (-0.1133286E+00) number of electron 1119.9999857 magnetization augmentation part 69.9510729 magnetization free energy = -0.134525299992E+04 energy without entropy= -0.134521794420E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2414949E-02 (-0.2712741E-02) number of electron 1119.9999857 magnetization augmentation part 69.9708078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 0.9255 free energy = -0.134525541487E+04 energy without entropy= -0.134522456804E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.6035783E-02 (-0.4438340E-03) number of electron 1119.9999857 magnetization augmentation part 69.8489657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5961 1.0624 0.1298 free energy = -0.134526145065E+04 energy without entropy= -0.134521206718E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.6530290E-02 (-0.3590733E-03) number of electron 1119.9999857 magnetization augmentation part 69.9625198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9659 1.7974 0.9798 0.1203 free energy = -0.134525492036E+04 energy without entropy= -0.134522243350E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1069977E-03 (-0.1027133E-03) number of electron 1119.9999857 magnetization augmentation part 69.9523013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9016 2.0034 0.9895 0.1202 0.4934 free energy = -0.134525502736E+04 energy without entropy= -0.134522021997E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.2447200E-04 (-0.9763931E-04) number of electron 1119.9999857 magnetization augmentation part 69.9523013 magnetization free energy = -0.134525500289E+04 energy without entropy= -0.134522092013E+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 -40.1519 2 -39.9899 3 -39.8744 4 -39.8744 5 -44.3308 6 -44.3308 7 -42.9807 8 -42.9807 9 -42.9068 10 -42.9211 11 -41.4754 12 -41.4754 13 -39.9338 14 -39.9338 15 -42.8195 16 -42.8195 17 -94.8987 18 -94.8987 19 -94.9042 20 -94.9042 21 -99.5658 22 -99.5658 23 -99.0826 24 -99.0826 25 -96.5503 26 -96.5503 27 -98.3810 28 -98.3810 29 -96.1765 30 -96.1765 31 -98.2299 32 -98.2299 33 -74.7487 34 -74.7487 35 -74.7246 36 -74.7246 37 -74.6518 38 -74.6518 39 -74.7741 40 -74.7741 41 -74.8214 42 -74.8214 43 -74.6119 44 -74.6119 45 -74.0612 46 -74.0612 47 -74.0668 48 -74.0668 49 -76.2101 50 -75.9029 51 -75.9029 52 -76.0542 53 -76.0542 54 -78.6752 55 -78.6752 56 -79.0485 57 -79.0485 58 -78.9829 59 -78.9829 60 -79.1891 61 -79.1891 62 -78.6766 63 -78.6766 64 -78.7077 65 -78.7077 66 -79.3997 67 -79.3997 68 -78.5510 69 -78.5510 70 -79.3666 71 -80.3352 72 -80.3352 73 -79.3043 74 -79.3043 75 -79.3357 76 -79.3357 77 -80.0262 78 -80.0262 79 -79.2569 80 -75.7117 81 -75.7117 82 -77.8423 83 -77.8423 84 -76.0112 85 -76.0112 86 -77.9341 87 -77.9341 88 -75.9848 89 -75.9848 90 -77.9629 91 -77.9629 92 -76.1981 93 -76.1981 94 -78.1180 95 -78.1180 96 -75.7470 97 -75.7470 98 -78.0655 99 -78.0655 100 -75.8545 101 -75.8545 102 -77.9300 103 -77.9300 104 -76.3326 105 -76.3326 106 -77.7461 107 -77.7461 108 -75.6609 109 -75.6609 110 -77.4508 111 -77.4508 112 -76.6513 113 -78.4998 114 -79.0058 115 -78.2283 116 -76.2451 117 -76.4865 118 -77.5245 119 -77.5245 120 -80.2233 121 -80.2233 122 -77.7070 123 -77.7070 124 -76.3135 125 -76.3135 126 -78.1868 127 -78.1868 128 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-42.3070 206 -42.3070 207 -40.4473 208 -40.4473 209 -42.0606 210 -42.0606 211 -40.8189 212 -40.8189 213 -43.8659 214 -43.8659 215 -41.2406 216 -41.2406 217 -40.0104 218 -40.0104 219 -44.1131 220 -44.1131 221 -41.4886 222 -41.4886 223 -42.8585 224 -40.9791 225 -40.9723 226 -43.4578 227 -41.4208 228 -40.9233 229 -41.1148 230 -40.0099 231 -39.8562 232 -39.8562 233 -40.0985 234 -38.1365 235 -37.5542 236 -37.0696 237 -40.5174 238 -37.9907 239 -37.0457 240 -37.0457 241 -40.6201 242 -40.6201 243 -37.6632 244 -37.6632 245 -98.6219 246 -98.3003 247 -98.1296 248 -98.1296 249 -96.1112 250 -98.0959 251 -96.4568 252 -95.6087 253 -97.4412 254 -96.4065 255 -95.5481 256 -95.5481 257 -98.1808 258 -98.1808 259 -95.9054 260 -95.9054 E-fermi : -0.6541 XC(G=0): -5.2856 alpha+bet : -4.4302 Fermi energy: -0.6540686577 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8136 2.00000 2 -33.3335 2.00000 3 -33.3334 2.00000 4 -33.2283 2.00000 5 -32.8131 2.00000 6 -32.7356 2.00000 7 -32.5944 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6.48171 0.00000 1.91782 -0.006286 0.000000 0.011266 5.63105 8.02780 11.93261 -0.000922 0.000000 -0.006931 6.38690 0.00000 14.93040 0.007372 0.000000 0.007278 0.41017 0.00000 0.96054 -0.010003 0.000000 -0.012187 8.96392 8.02780 10.40523 0.002722 0.000000 -0.016352 1.55142 6.22370 14.07968 0.006348 0.005020 0.005913 1.55142 9.83190 14.07968 0.006348 -0.005020 0.005913 5.61925 5.90053 1.29174 -0.017381 0.005072 -0.004542 5.61925 10.15507 1.29174 -0.017381 -0.005072 -0.004542 4.41060 14.24934 11.43103 -0.005003 -0.000466 -0.000728 4.41060 1.80626 11.43103 -0.005003 0.000466 -0.000728 ----------------------------------------------------------------------------------- total drift: 0.071689 -0.000000 0.090657 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9906669634 eV energy without entropy= -1366.9565842030 energy(sigma->0) = -1366.97362558 d Force = 0.2254377E-02[-0.178E-03, 0.469E-02] d Energy = 0.2222979E-02 0.314E-04 d Force = 0.4098941E+01[ 0.410E+01, 0.409E+01] d Ewald = 0.4098939E+01 0.155E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3247548E-02 (-0.2981777E-01) number of electron 1119.9999858 magnetization augmentation part 69.9575988 magnetization free energy = -0.134525827491E+04 energy without entropy= -0.134522446025E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1063100E-02 (-0.8524440E-03) number of electron 1119.9999858 magnetization augmentation part 69.9283248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4319 0.4319 free energy = -0.134525933801E+04 energy without entropy= -0.134522013609E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.9355942E-03 (-0.2701451E-03) number of electron 1119.9999858 magnetization augmentation part 69.9957918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5763 1.0029 0.1498 free energy = -0.134526027360E+04 energy without entropy= -0.134523530070E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1383393E-02 (-0.4247983E-04) number of electron 1119.9999858 magnetization augmentation part 69.9527553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5700 1.1188 0.4412 0.1499 free energy = -0.134525889021E+04 energy without entropy= -0.134522412475E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.5261111E-04 (-0.1648303E-03) number of electron 1119.9999858 magnetization augmentation part 69.9568663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8672 2.0185 0.9853 0.1490 0.3158 free energy = -0.134525883760E+04 energy without entropy= -0.134522489218E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2101558E-05 (-0.1350668E-04) number of electron 1119.9999858 magnetization augmentation part 69.9568663 magnetization free energy = -0.134525883549E+04 energy without entropy= -0.134522388164E+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 -40.1511 2 -39.9901 3 -39.8733 4 -39.8733 5 -44.3312 6 -44.3312 7 -42.9806 8 -42.9806 9 -42.9064 10 -42.9169 11 -41.4755 12 -41.4755 13 -39.9346 14 -39.9346 15 -42.8202 16 -42.8202 17 -94.8985 18 -94.8985 19 -94.9025 20 -94.9025 21 -99.5672 22 -99.5672 23 -99.0833 24 -99.0833 25 -96.5473 26 -96.5473 27 -98.3799 28 -98.3799 29 -96.1770 30 -96.1770 31 -98.2276 32 -98.2276 33 -74.7452 34 -74.7452 35 -74.7181 36 -74.7181 37 -74.6510 38 -74.6510 39 -74.7757 40 -74.7757 41 -74.8232 42 -74.8232 43 -74.6131 44 -74.6131 45 -74.0620 46 -74.0620 47 -74.0609 48 -74.0609 49 -76.2115 50 -75.9037 51 -75.9037 52 -76.0594 53 -76.0594 54 -78.6671 55 -78.6671 56 -79.0524 57 -79.0524 58 -78.9788 59 -78.9788 60 -79.1914 61 -79.1914 62 -78.6744 63 -78.6744 64 -78.7120 65 -78.7120 66 -79.4012 67 -79.4012 68 -78.5553 69 -78.5553 70 -79.3656 71 -80.3341 72 -80.3341 73 -79.3022 74 -79.3022 75 -79.3344 76 -79.3344 77 -80.0274 78 -80.0274 79 -79.2554 80 -75.7074 81 -75.7074 82 -77.8425 83 -77.8425 84 -76.0096 85 -76.0096 86 -77.9365 87 -77.9365 88 -75.9830 89 -75.9830 90 -77.9635 91 -77.9635 92 -76.1956 93 -76.1956 94 -78.1131 95 -78.1131 96 -75.7463 97 -75.7463 98 -78.0621 99 -78.0621 100 -75.8544 101 -75.8544 102 -77.9306 103 -77.9306 104 -76.3325 105 -76.3325 106 -77.7433 107 -77.7433 108 -75.6647 109 -75.6647 110 -77.4443 111 -77.4443 112 -76.6511 113 -78.4973 114 -79.0039 115 -78.2292 116 -76.2469 117 -76.4883 118 -77.5256 119 -77.5256 120 -80.2250 121 -80.2250 122 -77.7077 123 -77.7077 124 -76.3130 125 -76.3130 126 -78.1849 127 -78.1849 128 -76.6545 129 -76.6545 130 -78.8194 131 -78.8194 132 -77.1995 133 -77.1995 134 -80.6192 135 -80.6192 136 -77.8117 137 -77.8117 138 -79.6181 139 -77.8011 140 -77.2264 141 -40.0514 142 -40.1921 143 -39.3983 144 -39.3983 145 -39.3456 146 -39.3456 147 -39.6609 148 -39.6609 149 -39.1382 150 -39.1382 151 -43.3183 152 -43.1450 153 -43.2865 154 -43.2865 155 -43.5536 156 -43.5536 157 -43.1027 158 -43.1027 159 -42.9034 160 -42.9034 161 -42.9624 162 -42.9624 163 -43.1011 164 -43.1011 165 -43.5795 166 -43.5795 167 -42.8316 168 -42.8316 169 -43.0723 170 -43.1489 171 -40.5207 172 -41.5960 173 -40.5207 174 -42.5003 175 -42.5857 176 -40.7703 177 -39.8606 178 -40.2968 179 -42.9007 180 -42.5523 181 -40.1955 182 -40.3762 183 -40.8649 184 -40.8649 185 -43.1866 186 -43.1866 187 -40.6046 188 -40.6046 189 -40.8650 190 -40.8650 191 -43.3641 192 -43.3641 193 -41.4680 194 -41.4680 195 -40.0119 196 -40.0119 197 -41.1957 198 -41.1957 199 -39.8931 200 -39.8931 201 -41.8214 202 -41.8214 203 -40.2797 204 -40.2797 205 -42.3094 206 -42.3094 207 -40.4517 208 -40.4517 209 -42.0616 210 -42.0616 211 -40.8184 212 -40.8184 213 -43.8573 214 -43.8573 215 -41.2371 216 -41.2371 217 -40.0115 218 -40.0115 219 -44.1052 220 -44.1052 221 -41.4830 222 -41.4830 223 -42.8689 224 -40.9872 225 -40.9736 226 -43.4653 227 -41.4252 228 -40.9252 229 -41.1168 230 -40.0106 231 -39.8556 232 -39.8556 233 -40.0990 234 -38.1346 235 -37.5536 236 -37.0689 237 -40.5189 238 -37.9898 239 -37.0444 240 -37.0444 241 -40.6200 242 -40.6200 243 -37.6623 244 -37.6623 245 -98.6241 246 -98.3002 247 -98.1302 248 -98.1302 249 -96.1094 250 -98.0975 251 -96.4545 252 -95.6091 253 -97.4408 254 -96.4069 255 -95.5469 256 -95.5469 257 -98.1812 258 -98.1812 259 -95.9032 260 -95.9032 E-fermi : -0.6540 XC(G=0): -5.2854 alpha+bet : -4.4302 Fermi energy: -0.6540175123 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8156 2.00000 2 -33.3335 2.00000 3 -33.3334 2.00000 4 -33.2297 2.00000 5 -32.8136 2.00000 6 -32.7364 2.00000 7 -32.5938 2.00000 8 -32.5935 2.00000 9 -30.8524 2.00000 10 -30.7210 2.00000 11 -30.3881 2.00000 12 -30.3880 2.00000 13 -30.2785 2.00000 14 -29.8070 2.00000 15 -29.7793 2.00000 16 -29.7791 2.00000 17 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-7.8343 2.00000 310 -7.7549 2.00000 311 -7.7054 2.00000 312 -7.6989 2.00000 313 -7.6594 2.00000 314 -7.6484 2.00000 315 -7.6407 2.00000 316 -7.6156 2.00000 317 -7.5898 2.00000 318 -7.5658 2.00000 319 -7.5524 2.00000 320 -7.5148 2.00000 321 -7.5033 2.00000 322 -7.4886 2.00000 323 -7.4840 2.00000 324 -7.4558 2.00000 325 -7.4126 2.00000 326 -7.4119 2.00000 327 -7.4022 2.00000 328 -7.3860 2.00000 329 -7.3129 2.00000 330 -7.3111 2.00000 331 -7.3066 2.00000 332 -7.2904 2.00000 333 -7.2791 2.00000 334 -7.2122 2.00000 335 -7.1894 2.00000 336 -7.1625 2.00000 337 -7.1463 2.00000 338 -7.1099 2.00000 339 -7.1060 2.00000 340 -7.0813 2.00000 341 -7.0618 2.00000 342 -7.0613 2.00000 343 -7.0160 2.00000 344 -6.9667 2.00000 345 -6.9275 2.00000 346 -6.8965 2.00000 347 -6.8896 2.00000 348 -6.8781 2.00000 349 -6.8560 2.00000 350 -6.8201 2.00000 351 -6.8037 2.00000 352 -6.7497 2.00000 353 -6.7143 2.00000 354 -6.6736 2.00000 355 -6.6723 2.00000 356 -6.6313 2.00000 357 -6.5998 2.00000 358 -6.5969 2.00000 359 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0.009027 5.63119 8.02780 11.93231 -0.001500 0.000000 -0.004839 6.38617 0.00000 14.93089 0.007744 0.000000 0.008608 0.40954 0.00000 0.96027 -0.009692 0.000000 -0.012634 8.96385 8.02780 10.40419 0.002518 0.000000 -0.016231 1.55152 6.22387 14.07948 0.005602 0.005247 0.006834 1.55152 9.83173 14.07948 0.005602 -0.005247 0.006834 5.61839 5.90067 1.29183 -0.015506 0.005411 -0.005137 5.61839 10.15493 1.29183 -0.015506 -0.005411 -0.005137 4.41028 14.24947 11.43101 -0.005898 -0.000516 -0.000175 4.41028 1.80613 11.43101 -0.005898 0.000516 -0.000175 ----------------------------------------------------------------------------------- total drift: 0.106424 0.000000 0.103816 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9934982006 eV energy without entropy= -1366.9585443419 energy(sigma->0) = -1366.97602127 d Force = 0.2819844E-02[ 0.214E-02, 0.350E-02] d Energy = 0.2831237E-02-0.114E-04 d Force =-0.3086418E+01[-0.308E+01,-0.309E+01] d Ewald =-0.3086418E+01-0.661E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002831 1 .order -0.002820 -0.003502 -0.002138 (g-gl).g = 0.167E-01 g.g = 0.173E-01 gl.gl = 0.149E-01 g(Force) = 0.173E-01 g(Stress)= 0.000E+00 ortho =-0.380E-03 gamma = 1.12150 trial = 0.20707 opt step = 0.53181 (harmonic = 0.53181) maximal distance =0.01417297 next E = -1366.995163 (d E = -0.00450) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1924021E-02 (-0.7320355E-01) number of electron 1119.9999860 magnetization augmentation part 69.9593399 magnetization free energy = -0.134526076162E+04 energy without entropy= -0.134522703841E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2224371E-02 (-0.1960272E-02) number of electron 1119.9999860 magnetization augmentation part 69.9215076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5040 0.5040 free energy = -0.134526298599E+04 energy without entropy= -0.134522246199E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.2790199E-02 (-0.6789846E-03) number of electron 1119.9999860 magnetization augmentation part 70.0172088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5868 1.0126 0.1609 free energy = -0.134526577619E+04 energy without entropy= -0.134524622000E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.3498514E-02 (-0.9661352E-04) number of electron 1119.9999860 magnetization augmentation part 69.9546600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5663 1.1179 0.4169 0.1639 free energy = -0.134526227767E+04 energy without entropy= -0.134522762358E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1584927E-03 (-0.3999273E-03) number of electron 1119.9999860 magnetization augmentation part 69.9608301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8463 1.9239 0.9908 0.3088 0.1616 free energy = -0.134526211918E+04 energy without entropy= -0.134522873652E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.1608234E-05 (-0.2348639E-04) number of electron 1119.9999860 magnetization augmentation part 69.9608301 magnetization free energy = -0.134526212079E+04 energy without entropy= -0.134522638178E+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 -40.1481 2 -39.9921 3 -39.8714 4 -39.8714 5 -44.3320 6 -44.3320 7 -42.9820 8 -42.9820 9 -42.9071 10 -42.9105 11 -41.4747 12 -41.4747 13 -39.9351 14 -39.9351 15 -42.8216 16 -42.8216 17 -94.8959 18 -94.8959 19 -94.9032 20 -94.9032 21 -99.5699 22 -99.5699 23 -99.0836 24 -99.0836 25 -96.5432 26 -96.5432 27 -98.3785 28 -98.3785 29 -96.1773 30 -96.1773 31 -98.2242 32 -98.2242 33 -74.7447 34 -74.7447 35 -74.7062 36 -74.7062 37 -74.6511 38 -74.6511 39 -74.7747 40 -74.7747 41 -74.8269 42 -74.8269 43 -74.6191 44 -74.6191 45 -74.0627 46 -74.0627 47 -74.0606 48 -74.0606 49 -76.2146 50 -75.9027 51 -75.9027 52 -76.0670 53 -76.0670 54 -78.6558 55 -78.6558 56 -79.0591 57 -79.0591 58 -78.9730 59 -78.9730 60 -79.1954 61 -79.1954 62 -78.6706 63 -78.6706 64 -78.7195 65 -78.7195 66 -79.4046 67 -79.4046 68 -78.5613 69 -78.5613 70 -79.3643 71 -80.3328 72 -80.3328 73 -79.3004 74 -79.3004 75 -79.3326 76 -79.3326 77 -80.0302 78 -80.0302 79 -79.2531 80 -75.7023 81 -75.7023 82 -77.8438 83 -77.8438 84 -76.0069 85 -76.0069 86 -77.9410 87 -77.9410 88 -75.9796 89 -75.9796 90 -77.9637 91 -77.9637 92 -76.1897 93 -76.1897 94 -78.1071 95 -78.1071 96 -75.7463 97 -75.7463 98 -78.0568 99 -78.0568 100 -75.8542 101 -75.8542 102 -77.9323 103 -77.9323 104 -76.3300 105 -76.3300 106 -77.7394 107 -77.7394 108 -75.6688 109 -75.6688 110 -77.4336 111 -77.4336 112 -76.6514 113 -78.4934 114 -79.0014 115 -78.2314 116 -76.2472 117 -76.4887 118 -77.5276 119 -77.5276 120 -80.2270 121 -80.2270 122 -77.7081 123 -77.7081 124 -76.3109 125 -76.3109 126 -78.1826 127 -78.1826 128 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-42.3138 206 -42.3138 207 -40.4591 208 -40.4591 209 -42.0638 210 -42.0638 211 -40.8171 212 -40.8171 213 -43.8425 214 -43.8425 215 -41.2309 216 -41.2309 217 -40.0129 218 -40.0129 219 -44.0916 220 -44.0916 221 -41.4734 222 -41.4734 223 -42.8860 224 -41.0010 225 -40.9744 226 -43.4769 227 -41.4329 228 -40.9267 229 -41.1192 230 -40.0113 231 -39.8541 232 -39.8541 233 -40.1004 234 -38.1315 235 -37.5507 236 -37.0682 237 -40.5206 238 -37.9863 239 -37.0417 240 -37.0417 241 -40.6199 242 -40.6199 243 -37.6608 244 -37.6608 245 -98.6279 246 -98.2998 247 -98.1315 248 -98.1315 249 -96.1070 250 -98.0994 251 -96.4504 252 -95.6103 253 -97.4400 254 -96.4070 255 -95.5439 256 -95.5439 257 -98.1815 258 -98.1815 259 -95.9001 260 -95.9001 E-fermi : -0.6546 XC(G=0): -5.2854 alpha+bet : -4.4302 Fermi energy: -0.6546020237 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8180 2.00000 2 -33.3335 2.00000 3 -33.3334 2.00000 4 -33.2314 2.00000 5 -32.8149 2.00000 6 -32.7370 2.00000 7 -32.5924 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13.53608 -0.005597 0.000000 -0.004746 6.48053 0.00000 1.91970 -0.003897 0.000000 0.006242 5.63140 8.02780 11.93184 -0.001644 0.000000 -0.002487 6.38504 0.00000 14.93165 0.009382 0.000000 0.009272 0.40857 0.00000 0.95983 -0.007710 0.000000 -0.011690 8.96374 8.02780 10.40255 0.002573 0.000000 -0.015989 1.55168 6.22413 14.07918 0.003641 0.004233 0.007380 1.55168 9.83147 14.07918 0.003641 -0.004233 0.007380 5.61703 5.90090 1.29197 -0.012514 0.005879 -0.005121 5.61703 10.15470 1.29197 -0.012514 -0.005879 -0.005121 4.40977 14.24967 11.43097 -0.006354 -0.000700 -0.000956 4.40977 1.80593 11.43097 -0.006354 0.000700 -0.000956 ----------------------------------------------------------------------------------- total drift: 0.091076 -0.000000 0.032705 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9952157911 eV energy without entropy= -1366.9594767850 energy(sigma->0) = -1366.97734629 d Force = 0.1654936E-02[-0.431E-04, 0.335E-02] d Energy = 0.1717591E-02-0.627E-04 d Force =-0.4832938E+01[-0.483E+01,-0.484E+01] d Ewald =-0.4832944E+01 0.645E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2705679E-02 (-0.3070503E-01) number of electron 1119.9999861 magnetization augmentation part 69.9537465 magnetization free energy = -0.134526482486E+04 energy without entropy= -0.134522973811E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.8831615E-03 (-0.8170784E-03) number of electron 1119.9999861 magnetization augmentation part 69.9730111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6457 0.6457 free energy = -0.134526570802E+04 energy without entropy= -0.134523459624E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1746551E-02 (-0.1850546E-03) number of electron 1119.9999861 magnetization augmentation part 69.8988063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6093 1.0843 0.1343 free energy = -0.134526745457E+04 energy without entropy= -0.134522331297E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.2036838E-02 (-0.4616665E-04) number of electron 1119.9999861 magnetization augmentation part 69.9622559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7443 1.3744 0.7308 0.1277 free energy = -0.134526541773E+04 energy without entropy= -0.134523212840E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.6117129E-04 (-0.1301847E-03) number of electron 1119.9999861 magnetization augmentation part 69.9551795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9167 2.2244 0.9776 0.1275 0.3371 free energy = -0.134526547891E+04 energy without entropy= -0.134523068480E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.5271043E-04 (-0.7686018E-04) number of electron 1119.9999861 magnetization augmentation part 69.9551795 magnetization free energy = -0.134526542619E+04 energy without entropy= -0.134523079552E+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 -40.1484 2 -39.9958 3 -39.8743 4 -39.8743 5 -44.3304 6 -44.3304 7 -42.9837 8 -42.9837 9 -42.9091 10 -42.9124 11 -41.4757 12 -41.4757 13 -39.9352 14 -39.9352 15 -42.8191 16 -42.8191 17 -94.9009 18 -94.9009 19 -94.9034 20 -94.9034 21 -99.5698 22 -99.5698 23 -99.0841 24 -99.0841 25 -96.5415 26 -96.5415 27 -98.3789 28 -98.3789 29 -96.1794 30 -96.1794 31 -98.2230 32 -98.2230 33 -74.7459 34 -74.7459 35 -74.7122 36 -74.7122 37 -74.6525 38 -74.6525 39 -74.7794 40 -74.7794 41 -74.8303 42 -74.8303 43 -74.6198 44 -74.6198 45 -74.0669 46 -74.0669 47 -74.0596 48 -74.0596 49 -76.2173 50 -75.9034 51 -75.9034 52 -76.0726 53 -76.0726 54 -78.6575 55 -78.6575 56 -79.0601 57 -79.0601 58 -78.9713 59 -78.9713 60 -79.1971 61 -79.1971 62 -78.6738 63 -78.6738 64 -78.7189 65 -78.7189 66 -79.4046 67 -79.4046 68 -78.5559 69 -78.5559 70 -79.3642 71 -80.3302 72 -80.3302 73 -79.3010 74 -79.3010 75 -79.3301 76 -79.3301 77 -80.0294 78 -80.0294 79 -79.2506 80 -75.7081 81 -75.7081 82 -77.8453 83 -77.8453 84 -76.0037 85 -76.0037 86 -77.9354 87 -77.9354 88 -75.9788 89 -75.9788 90 -77.9682 91 -77.9682 92 -76.1891 93 -76.1891 94 -78.1100 95 -78.1100 96 -75.7472 97 -75.7472 98 -78.0580 99 -78.0580 100 -75.8538 101 -75.8538 102 -77.9249 103 -77.9249 104 -76.3309 105 -76.3309 106 -77.7384 107 -77.7384 108 -75.6703 109 -75.6703 110 -77.4363 111 -77.4363 112 -76.6532 113 -78.4914 114 -79.0028 115 -78.2345 116 -76.2486 117 -76.4887 118 -77.5294 119 -77.5294 120 -80.2265 121 -80.2265 122 -77.7101 123 -77.7101 124 -76.3102 125 -76.3102 126 -78.1815 127 -78.1815 128 -76.6526 129 -76.6526 130 -78.8222 131 -78.8222 132 -77.2011 133 -77.2011 134 -80.6185 135 -80.6185 136 -77.8042 137 -77.8042 138 -79.6257 139 -77.8030 140 -77.2241 141 -40.0585 142 -40.1939 143 -39.3947 144 -39.3947 145 -39.3376 146 -39.3376 147 -39.6810 148 -39.6810 149 -39.1694 150 -39.1694 151 -43.3127 152 -43.1400 153 -43.2810 154 -43.2810 155 -43.5460 156 -43.5460 157 -43.1026 158 -43.1026 159 -42.8885 160 -42.8885 161 -42.9622 162 -42.9622 163 -43.1013 164 -43.1013 165 -43.5836 166 -43.5836 167 -42.8445 168 -42.8445 169 -43.0675 170 -43.1357 171 -40.5163 172 -41.6003 173 -40.5338 174 -42.4992 175 -42.5858 176 -40.7780 177 -39.8566 178 -40.2980 179 -42.8964 180 -42.5553 181 -40.1991 182 -40.3853 183 -40.8766 184 -40.8766 185 -43.1918 186 -43.1918 187 -40.6139 188 -40.6139 189 -40.8768 190 -40.8768 191 -43.3676 192 -43.3676 193 -41.4737 194 -41.4737 195 -40.0130 196 -40.0130 197 -41.1905 198 -41.1905 199 -39.8873 200 -39.8873 201 -41.8243 202 -41.8243 203 -40.2765 204 -40.2765 205 -42.3112 206 -42.3112 207 -40.4548 208 -40.4548 209 -42.0683 210 -42.0683 211 -40.8193 212 -40.8193 213 -43.8348 214 -43.8348 215 -41.2266 216 -41.2266 217 -40.0109 218 -40.0109 219 -44.0898 220 -44.0898 221 -41.4725 222 -41.4725 223 -42.9015 224 -41.0062 225 -40.9736 226 -43.4808 227 -41.4401 228 -40.9253 229 -41.1193 230 -40.0085 231 -39.8524 232 -39.8524 233 -40.1001 234 -38.1321 235 -37.5503 236 -37.0686 237 -40.5202 238 -37.9865 239 -37.0425 240 -37.0425 241 -40.6172 242 -40.6172 243 -37.6619 244 -37.6619 245 -98.6253 246 -98.3005 247 -98.1298 248 -98.1298 249 -96.1072 250 -98.0979 251 -96.4502 252 -95.6139 253 -97.4389 254 -96.4090 255 -95.5423 256 -95.5423 257 -98.1799 258 -98.1799 259 -95.8998 260 -95.8998 E-fermi : -0.6552 XC(G=0): -5.2852 alpha+bet : -4.4302 Fermi energy: -0.6551783615 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8181 2.00000 2 -33.3308 2.00000 3 -33.3307 2.00000 4 -33.2309 2.00000 5 -32.8147 2.00000 6 -32.7343 2.00000 7 -32.5907 2.00000 8 -32.5903 2.00000 9 -30.8499 2.00000 10 -30.7177 2.00000 11 -30.3877 2.00000 12 -30.3877 2.00000 13 -30.2752 2.00000 14 -29.8068 2.00000 15 -29.7773 2.00000 16 -29.7772 2.00000 17 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-7.8322 2.00000 310 -7.7529 2.00000 311 -7.7050 2.00000 312 -7.6982 2.00000 313 -7.6568 2.00000 314 -7.6480 2.00000 315 -7.6396 2.00000 316 -7.6164 2.00000 317 -7.5890 2.00000 318 -7.5648 2.00000 319 -7.5514 2.00000 320 -7.5136 2.00000 321 -7.5043 2.00000 322 -7.4881 2.00000 323 -7.4843 2.00000 324 -7.4532 2.00000 325 -7.4118 2.00000 326 -7.4103 2.00000 327 -7.4015 2.00000 328 -7.3844 2.00000 329 -7.3120 2.00000 330 -7.3101 2.00000 331 -7.3043 2.00000 332 -7.2882 2.00000 333 -7.2771 2.00000 334 -7.2118 2.00000 335 -7.1885 2.00000 336 -7.1635 2.00000 337 -7.1467 2.00000 338 -7.1114 2.00000 339 -7.1070 2.00000 340 -7.0816 2.00000 341 -7.0607 2.00000 342 -7.0602 2.00000 343 -7.0121 2.00000 344 -6.9698 2.00000 345 -6.9290 2.00000 346 -6.8980 2.00000 347 -6.8890 2.00000 348 -6.8783 2.00000 349 -6.8574 2.00000 350 -6.8185 2.00000 351 -6.8028 2.00000 352 -6.7561 2.00000 353 -6.7130 2.00000 354 -6.6744 2.00000 355 -6.6721 2.00000 356 -6.6302 2.00000 357 -6.5992 2.00000 358 -6.5971 2.00000 359 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5.63149 8.02780 11.93155 -0.001853 0.000000 -0.001902 6.38454 0.00000 14.93218 0.008552 0.000000 0.011066 0.40794 0.00000 0.95945 -0.007052 0.000000 -0.010782 8.96371 8.02780 10.40145 0.002754 0.000000 -0.015805 1.55181 6.22433 14.07911 0.003105 0.004283 0.005831 1.55181 9.83127 14.07911 0.003105 -0.004283 0.005831 5.61613 5.90110 1.29197 -0.008527 0.006466 -0.003785 5.61613 10.15450 1.29197 -0.008527 -0.006466 -0.003785 4.40941 14.24977 11.43094 -0.006353 -0.000709 -0.000132 4.40941 1.80583 11.43094 -0.006353 0.000709 -0.000132 ----------------------------------------------------------------------------------- total drift: 0.109575 -0.000000 -0.032246 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9976798613 eV energy without entropy= -1366.9630491845 energy(sigma->0) = -1366.98036452 d Force = 0.2517282E-02[ 0.184E-02, 0.319E-02] d Energy = 0.2464070E-02 0.532E-04 d Force =-0.4597634E+01[-0.460E+01,-0.460E+01] d Ewald =-0.4597635E+01 0.146E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002464 1 .order -0.002517 -0.003193 -0.001841 (g-gl).g = 0.113E-01 g.g = 0.118E-01 gl.gl = 0.173E-01 g(Force) = 0.118E-01 g(Stress)= 0.000E+00 ortho =-0.133E-03 gamma = 0.64999 trial = 0.27202 opt step = 0.64253 (harmonic = 0.64253) maximal distance =0.01236877 next E = -1366.998987 (d E = -0.00377) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1233779E-02 (-0.5707277E-01) number of electron 1119.9999863 magnetization augmentation part 69.9539874 magnetization free energy = -0.134526671268E+04 energy without entropy= -0.134523139357E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1640842E-02 (-0.1475166E-02) number of electron 1119.9999863 magnetization augmentation part 69.9804441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6752 0.6752 free energy = -0.134526835353E+04 energy without entropy= -0.134523858590E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3726825E-02 (-0.2729632E-03) number of electron 1119.9999863 magnetization augmentation part 69.8730956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6171 1.1032 0.1311 free energy = -0.134527208035E+04 energy without entropy= -0.134522469951E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4278587E-02 (-0.1071024E-03) number of electron 1119.9999863 magnetization augmentation part 69.9656269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8465 1.5257 0.8889 0.1249 free energy = -0.134526780176E+04 energy without entropy= -0.134523496422E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.1322174E-03 (-0.1665162E-03) number of electron 1119.9999863 magnetization augmentation part 69.9557113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8947 2.1118 0.9938 0.1247 0.3483 free energy = -0.134526793398E+04 energy without entropy= -0.134523293964E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.9141184E-04 (-0.1331019E-03) number of electron 1119.9999863 magnetization augmentation part 69.9575017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8942 2.1843 0.9210 0.9210 0.1247 0.3197 free energy = -0.134526784257E+04 energy without entropy= -0.134523319165E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2204426E-05 (-0.7049503E-05) number of electron 1119.9999863 magnetization augmentation part 69.9575017 magnetization free energy = -0.134526784037E+04 energy without entropy= -0.134523332490E+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 -40.1491 2 -39.9998 3 -39.8781 4 -39.8781 5 -44.3286 6 -44.3286 7 -42.9868 8 -42.9868 9 -42.9131 10 -42.9171 11 -41.4775 12 -41.4775 13 -39.9344 14 -39.9344 15 -42.8169 16 -42.8169 17 -94.9034 18 -94.9034 19 -94.9028 20 -94.9028 21 -99.5709 22 -99.5709 23 -99.0851 24 -99.0851 25 -96.5405 26 -96.5405 27 -98.3801 28 -98.3801 29 -96.1823 30 -96.1823 31 -98.2236 32 -98.2236 33 -74.7451 34 -74.7451 35 -74.7169 36 -74.7169 37 -74.6492 38 -74.6492 39 -74.7841 40 -74.7841 41 -74.8356 42 -74.8356 43 -74.6201 44 -74.6201 45 -74.0655 46 -74.0655 47 -74.0549 48 -74.0549 49 -76.2205 50 -75.9043 51 -75.9043 52 -76.0803 53 -76.0803 54 -78.6620 55 -78.6620 56 -79.0619 57 -79.0619 58 -78.9699 59 -78.9699 60 -79.2002 61 -79.2002 62 -78.6800 63 -78.6800 64 -78.7177 65 -78.7177 66 -79.4052 67 -79.4052 68 -78.5481 69 -78.5481 70 -79.3647 71 -80.3270 72 -80.3270 73 -79.3019 74 -79.3019 75 -79.3277 76 -79.3277 77 -80.0289 78 -80.0289 79 -79.2479 80 -75.7161 81 -75.7161 82 -77.8497 83 -77.8497 84 -75.9995 85 -75.9995 86 -77.9277 87 -77.9277 88 -75.9782 89 -75.9782 90 -77.9747 91 -77.9747 92 -76.1891 93 -76.1891 94 -78.1165 95 -78.1165 96 -75.7484 97 -75.7484 98 -78.0602 99 -78.0602 100 -75.8531 101 -75.8531 102 -77.9166 103 -77.9166 104 -76.3321 105 -76.3321 106 -77.7382 107 -77.7382 108 -75.6730 109 -75.6730 110 -77.4409 111 -77.4409 112 -76.6546 113 -78.4912 114 -79.0060 115 -78.2399 116 -76.2510 117 -76.4871 118 -77.5326 119 -77.5326 120 -80.2262 121 -80.2262 122 -77.7143 123 -77.7143 124 -76.3094 125 -76.3094 126 -78.1816 127 -78.1816 128 -76.6529 129 -76.6529 130 -78.8253 131 -78.8253 132 -77.2018 133 -77.2018 134 -80.6172 135 -80.6172 136 -77.8023 137 -77.8023 138 -79.6304 139 -77.8062 140 -77.2235 141 -40.0610 142 -40.1962 143 -39.3944 144 -39.3944 145 -39.3371 146 -39.3371 147 -39.6980 148 -39.6980 149 -39.1848 150 -39.1848 151 -43.3137 152 -43.1378 153 -43.2758 154 -43.2758 155 -43.5387 156 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-40.1001 234 -38.1344 235 -37.5506 236 -37.0694 237 -40.5201 238 -37.9888 239 -37.0445 240 -37.0445 241 -40.6137 242 -40.6137 243 -37.6644 244 -37.6644 245 -98.6221 246 -98.3018 247 -98.1280 248 -98.1280 249 -96.1076 250 -98.0964 251 -96.4508 252 -95.6191 253 -97.4377 254 -96.4127 255 -95.5410 256 -95.5410 257 -98.1781 258 -98.1781 259 -95.9004 260 -95.9004 E-fermi : -0.6544 XC(G=0): -5.2847 alpha+bet : -4.4302 Fermi energy: -0.6543582896 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8185 2.00000 2 -33.3274 2.00000 3 -33.3273 2.00000 4 -33.2307 2.00000 5 -32.8147 2.00000 6 -32.7311 2.00000 7 -32.5893 2.00000 8 -32.5890 2.00000 9 -30.8522 2.00000 10 -30.7199 2.00000 11 -30.3902 2.00000 12 -30.3902 2.00000 13 -30.2756 2.00000 14 -29.8076 2.00000 15 -29.7793 2.00000 16 -29.7791 2.00000 17 -28.0027 2.00000 18 -27.9957 2.00000 19 -27.4297 2.00000 20 -27.4243 2.00000 21 -26.7612 2.00000 22 -26.7555 2.00000 23 -26.6351 2.00000 24 -26.6295 2.00000 25 -25.1721 2.00000 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-0.003283 0.003892 5.61490 5.90137 1.29199 -0.003895 0.007731 -0.002802 5.61490 10.15423 1.29199 -0.003895 -0.007731 -0.002802 4.40892 14.24990 11.43090 -0.005400 -0.000772 0.001801 4.40892 1.80570 11.43090 -0.005400 0.000772 0.001801 ----------------------------------------------------------------------------------- total drift: 0.119721 0.000000 -0.081771 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9989499806 eV energy without entropy= -1366.9644345134 energy(sigma->0) = -1366.98169225 d Force = 0.1270540E-02[ 0.331E-04, 0.251E-02] d Energy = 0.1270119E-02 0.420E-06 d Force =-0.6262963E+01[-0.626E+01,-0.626E+01] d Ewald =-0.6262965E+01 0.247E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2582060E-02 (-0.1769007E-01) number of electron 1119.9999862 magnetization augmentation part 69.9599166 magnetization free energy = -0.134527042463E+04 energy without entropy= -0.134523628104E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4396562E-03 (-0.3890313E-03) number of electron 1119.9999862 magnetization augmentation part 69.9456753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5225 0.5225 free energy = -0.134527086429E+04 energy without entropy= -0.134523403714E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.4337373E-03 (-0.3271601E-04) number of electron 1119.9999862 magnetization augmentation part 69.9848174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5600 0.9735 0.1465 free energy = -0.134527129802E+04 energy without entropy= -0.134524260147E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5632833E-03 (-0.1245165E-04) number of electron 1119.9999862 magnetization augmentation part 69.9580015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0065 1.8695 1.0039 0.1461 free energy = -0.134527073474E+04 energy without entropy= -0.134523620165E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1607084E-04 (-0.1538690E-04) number of electron 1119.9999862 magnetization augmentation part 69.9580015 magnetization free energy = -0.134527075081E+04 energy without entropy= -0.134523609675E+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 -40.1462 2 -39.9994 3 -39.8779 4 -39.8779 5 -44.3285 6 -44.3285 7 -42.9860 8 -42.9860 9 -42.9125 10 -42.9184 11 -41.4773 12 -41.4773 13 -39.9344 14 -39.9344 15 -42.8190 16 -42.8190 17 -94.9023 18 -94.9023 19 -94.9035 20 -94.9035 21 -99.5703 22 -99.5703 23 -99.0859 24 -99.0859 25 -96.5396 26 -96.5396 27 -98.3802 28 -98.3802 29 -96.1818 30 -96.1818 31 -98.2245 32 -98.2245 33 -74.7456 34 -74.7456 35 -74.7164 36 -74.7164 37 -74.6465 38 -74.6465 39 -74.7787 40 -74.7787 41 -74.8359 42 -74.8359 43 -74.6186 44 -74.6186 45 -74.0637 46 -74.0637 47 -74.0565 48 -74.0565 49 -76.2198 50 -75.9025 51 -75.9025 52 -76.0828 53 -76.0828 54 -78.6662 55 -78.6662 56 -79.0593 57 -79.0593 58 -78.9738 59 -78.9738 60 -79.1975 61 -79.1975 62 -78.6799 63 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143 -39.3946 144 -39.3946 145 -39.3375 146 -39.3375 147 -39.7017 148 -39.7017 149 -39.1839 150 -39.1839 151 -43.3137 152 -43.1389 153 -43.2758 154 -43.2758 155 -43.5384 156 -43.5384 157 -43.1093 158 -43.1093 159 -42.8889 160 -42.8889 161 -42.9607 162 -42.9607 163 -43.0950 164 -43.0950 165 -43.5869 166 -43.5869 167 -42.8499 168 -42.8499 169 -43.0747 170 -43.1175 171 -40.5088 172 -41.6041 173 -40.5485 174 -42.4994 175 -42.5930 176 -40.7859 177 -39.8613 178 -40.2827 179 -42.9045 180 -42.5536 181 -40.2045 182 -40.3828 183 -40.8784 184 -40.8784 185 -43.1978 186 -43.1978 187 -40.6243 188 -40.6243 189 -40.8844 190 -40.8844 191 -43.3633 192 -43.3633 193 -41.4792 194 -41.4792 195 -40.0214 196 -40.0214 197 -41.1952 198 -41.1952 199 -39.8827 200 -39.8827 201 -41.8195 202 -41.8195 203 -40.2805 204 -40.2805 205 -42.3066 206 -42.3066 207 -40.4475 208 -40.4475 209 -42.0762 210 -42.0762 211 -40.8223 212 -40.8223 213 -43.8304 214 -43.8304 215 -41.2221 216 -41.2221 217 -40.0072 218 -40.0072 219 -44.0917 220 -44.0917 221 -41.4738 222 -41.4738 223 -42.9233 224 -41.0116 225 -40.9713 226 -43.4871 227 -41.4485 228 -40.9209 229 -41.1214 230 -40.0041 231 -39.8522 232 -39.8522 233 -40.1000 234 -38.1354 235 -37.5497 236 -37.0687 237 -40.5211 238 -37.9888 239 -37.0439 240 -37.0439 241 -40.6135 242 -40.6135 243 -37.6644 244 -37.6644 245 -98.6230 246 -98.3027 247 -98.1283 248 -98.1283 249 -96.1071 250 -98.0965 251 -96.4506 252 -95.6214 253 -97.4378 254 -96.4141 255 -95.5400 256 -95.5400 257 -98.1782 258 -98.1782 259 -95.9017 260 -95.9017 E-fermi : -0.6542 XC(G=0): -5.2841 alpha+bet : -4.4302 Fermi energy: -0.6542387629 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8202 2.00000 2 -33.3272 2.00000 3 -33.3271 2.00000 4 -33.2316 2.00000 5 -32.8145 2.00000 6 -32.7301 2.00000 7 -32.5904 2.00000 8 -32.5901 2.00000 9 -30.8532 2.00000 10 -30.7200 2.00000 11 -30.3902 2.00000 12 -30.3901 2.00000 13 -30.2746 2.00000 14 -29.8070 2.00000 15 -29.7787 2.00000 16 -29.7785 2.00000 17 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-0.002579 0.000000 0.000195 6.38355 0.00000 14.93340 0.007853 0.000000 0.013016 0.40656 0.00000 0.95856 -0.004751 0.000000 -0.009411 8.96367 8.02780 10.39902 0.003111 0.000000 -0.015115 1.55210 6.22477 14.07899 0.001000 0.002835 0.002811 1.55210 9.83083 14.07899 0.001000 -0.002835 0.002811 5.61419 5.90157 1.29197 -0.001216 0.007970 -0.002335 5.61419 10.15403 1.29197 -0.001216 -0.007970 -0.002335 4.40861 14.24997 11.43089 -0.005185 -0.000967 0.002231 4.40861 1.80563 11.43089 -0.005185 0.000967 0.002231 ----------------------------------------------------------------------------------- total drift: 0.122144 0.000000 -0.021163 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0011838304 eV energy without entropy= -1366.9665297654 energy(sigma->0) = -1366.98385680 d Force = 0.2193889E-02[ 0.195E-02, 0.243E-02] d Energy = 0.2233850E-02-0.400E-04 d Force =-0.4487773E+01[-0.449E+01,-0.449E+01] d Ewald =-0.4487773E+01-0.829E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002234 1 .order -0.002194 -0.002433 -0.001955 (g-gl).g = 0.174E-01 g.g = 0.172E-01 gl.gl = 0.118E-01 g(Force) = 0.172E-01 g(Stress)= 0.000E+00 ortho = 0.893E-04 gamma = 1.46835 trial = 0.14026 opt step = 0.56103 (harmonic = 0.71323) maximal distance =0.01731090 next E = -1367.005136 (d E = -0.00619) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3315887E-02 (-0.1590836E+00) number of electron 1119.9999858 magnetization augmentation part 69.9634027 magnetization free energy = -0.134527405063E+04 energy without entropy= -0.134524053424E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3650033E-02 (-0.3480398E-02) number of electron 1119.9999858 magnetization augmentation part 69.9270392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5803 0.5803 free energy = -0.134527770066E+04 energy without entropy= -0.134523762419E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3823451E-02 (-0.3605835E-03) number of electron 1119.9999858 magnetization augmentation part 70.0272136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5700 0.9736 0.1665 free energy = -0.134528152411E+04 energy without entropy= -0.134526395642E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.4651163E-02 (-0.1050876E-03) number of electron 1119.9999858 magnetization augmentation part 69.9629434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8375 1.3436 0.9977 0.1711 free energy = -0.134527687295E+04 energy without entropy= -0.134524330247E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2543237E-03 (-0.4403104E-03) number of electron 1119.9999858 magnetization augmentation part 69.9531026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8678 1.9793 0.9999 0.1734 0.3184 free energy = -0.134527712727E+04 energy without entropy= -0.134524166057E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.2195099E-03 (-0.2190403E-03) number of electron 1119.9999858 magnetization augmentation part 69.9516798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9047 2.2353 0.8919 0.8919 0.1725 0.3319 free energy = -0.134527690776E+04 energy without entropy= -0.134524115593E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.2631235E-04 (-0.1171365E-04) number of electron 1119.9999858 magnetization augmentation part 69.9516798 magnetization free energy = -0.134527688145E+04 energy without entropy= -0.134524247089E+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 -39.9957 3 -39.8754 4 -39.8754 5 -44.3281 6 -44.3281 7 -42.9813 8 -42.9813 9 -42.9081 10 -42.9218 11 -41.4762 12 -41.4762 13 -39.9341 14 -39.9341 15 -42.8258 16 -42.8258 17 -94.9006 18 -94.9006 19 -94.9021 20 -94.9021 21 -99.5678 22 -99.5678 23 -99.0889 24 -99.0889 25 -96.5344 26 -96.5344 27 -98.3790 28 -98.3790 29 -96.1798 30 -96.1798 31 -98.2259 32 -98.2259 33 -74.7443 34 -74.7443 35 -74.7175 36 -74.7175 37 -74.6458 38 -74.6458 39 -74.7651 40 -74.7651 41 -74.8334 42 -74.8334 43 -74.6123 44 -74.6123 45 -74.0727 46 -74.0727 47 -74.0596 48 -74.0596 49 -76.2166 50 -75.8967 51 -75.8967 52 -76.0870 53 -76.0870 54 -78.6808 55 -78.6808 56 -79.0497 57 -79.0497 58 -78.9856 59 -78.9856 60 -79.1876 61 -79.1876 62 -78.6819 63 -78.6819 64 -78.7106 65 -78.7106 66 -79.4046 67 -79.4046 68 -78.5487 69 -78.5487 70 -79.3625 71 -80.3292 72 -80.3292 73 -79.2993 74 -79.2993 75 -79.3261 76 -79.3261 77 -80.0288 78 -80.0288 79 -79.2468 80 -75.7147 81 -75.7147 82 -77.8501 83 -77.8501 84 -75.9981 85 -75.9981 86 -77.9292 87 -77.9292 88 -75.9648 89 -75.9648 90 -77.9590 91 -77.9590 92 -76.1841 93 -76.1841 94 -78.1219 95 -78.1219 96 -75.7437 97 -75.7437 98 -78.0603 99 -78.0603 100 -75.8561 101 -75.8561 102 -77.9275 103 -77.9275 104 -76.3267 105 -76.3267 106 -77.7422 107 -77.7422 108 -75.6669 109 -75.6669 110 -77.4385 111 -77.4385 112 -76.6531 113 -78.4913 114 -79.0099 115 -78.2326 116 -76.2436 117 -76.4784 118 -77.5333 119 -77.5333 120 -80.2267 121 -80.2267 122 -77.7163 123 -77.7163 124 -76.3081 125 -76.3081 126 -78.1877 127 -78.1877 128 -76.6456 129 -76.6456 130 -78.8235 131 -78.8235 132 -77.1984 133 -77.1984 134 -80.6233 135 -80.6233 136 -77.8024 137 -77.8024 138 -79.6330 139 -77.8010 140 -77.2156 141 -40.0553 142 -40.1981 143 -39.3934 144 -39.3934 145 -39.3374 146 -39.3374 147 -39.7113 148 -39.7113 149 -39.1790 150 -39.1790 151 -43.3118 152 -43.1404 153 -43.2767 154 -43.2767 155 -43.5383 156 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318 -7.5633 2.00000 319 -7.5497 2.00000 320 -7.5139 2.00000 321 -7.5049 2.00000 322 -7.4890 2.00000 323 -7.4839 2.00000 324 -7.4553 2.00000 325 -7.4131 2.00000 326 -7.4119 2.00000 327 -7.4032 2.00000 328 -7.3873 2.00000 329 -7.3138 2.00000 330 -7.3095 2.00000 331 -7.3053 2.00000 332 -7.2904 2.00000 333 -7.2785 2.00000 334 -7.2137 2.00000 335 -7.1904 2.00000 336 -7.1629 2.00000 337 -7.1455 2.00000 338 -7.1090 2.00000 339 -7.1045 2.00000 340 -7.0807 2.00000 341 -7.0620 2.00000 342 -7.0610 2.00000 343 -7.0166 2.00000 344 -6.9677 2.00000 345 -6.9279 2.00000 346 -6.8951 2.00000 347 -6.8897 2.00000 348 -6.8776 2.00000 349 -6.8573 2.00000 350 -6.8190 2.00000 351 -6.8026 2.00000 352 -6.7628 2.00000 353 -6.7145 2.00000 354 -6.6731 2.00000 355 -6.6717 2.00000 356 -6.6279 2.00000 357 -6.5992 2.00000 358 -6.5957 2.00000 359 -6.5904 2.00000 360 -6.5811 2.00000 361 -6.5101 2.00000 362 -6.4806 2.00000 363 -6.4713 2.00000 364 -6.4271 2.00000 365 -6.4270 2.00000 366 -6.4095 2.00000 367 -6.3737 2.00000 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6.72859 3.73991 1.37989 -0.003361 0.028544 0.001073 6.72859 12.31569 1.37989 -0.003361 -0.028544 0.001073 5.99414 11.27234 11.03089 -0.009550 -0.001199 -0.009698 5.99414 4.78326 11.03089 -0.009550 0.001199 -0.009698 5.73719 0.00000 3.78750 0.025639 0.000000 -0.056335 1.21598 0.00000 11.86619 -0.009420 0.000000 0.006998 4.64548 8.02780 13.78938 0.007835 0.000000 0.013984 4.41414 0.00000 4.64168 -0.030078 0.000000 0.012797 2.65328 0.00000 11.10882 0.008895 0.000000 0.002556 3.30196 8.02780 14.63536 0.022766 0.000000 -0.006616 8.01109 8.02780 1.54247 -0.009272 0.000000 0.003757 4.47023 8.02780 4.04664 0.015563 0.000000 0.000155 5.54304 13.14090 4.34215 0.000608 -0.001475 0.010090 5.54304 2.91470 4.34215 0.000608 0.001475 0.010090 -0.00212 0.00000 4.06756 0.006176 0.000000 0.001963 7.08856 0.00000 11.85094 -0.015633 0.000000 0.009460 8.43612 8.02780 14.25651 -0.007196 0.000000 0.002048 3.37780 0.00000 14.13198 -0.002712 0.000000 0.004605 3.40840 0.00000 1.25056 0.004341 0.000000 0.007946 2.37842 8.02780 11.68770 0.005947 0.000000 0.004177 4.43066 4.99198 14.24117 0.001340 0.003921 -0.004442 4.43066 11.06362 14.24117 0.001340 -0.003921 -0.004442 2.76181 5.02750 2.00226 -0.003745 0.008275 0.004624 2.76181 11.02810 2.00226 -0.003745 -0.008275 0.004624 1.63866 12.85754 12.02951 -0.002867 0.001426 -0.000251 1.63866 3.19806 12.02951 -0.002867 -0.001426 -0.000251 1.23200 8.02780 3.34609 -0.003762 0.000000 0.009870 7.44830 8.02780 4.96700 0.007159 0.000000 -0.005733 2.72644 14.13812 3.67740 -0.002392 0.000912 0.009853 2.72644 1.91748 3.67740 -0.002392 -0.000912 0.009853 0.19243 0.00000 13.53464 -0.005331 0.000000 -0.003331 6.47814 0.00000 1.92348 0.000095 0.000000 0.002738 5.63184 8.02780 11.93029 -0.002943 0.000000 -0.001985 6.38259 0.00000 14.93487 0.007313 0.000000 0.012113 0.40502 0.00000 0.95749 -0.001648 0.000000 -0.007468 8.96367 8.02780 10.39622 0.002245 0.000000 -0.014242 1.55244 6.22528 14.07892 -0.003739 0.000501 -0.002244 1.55244 9.83032 14.07892 -0.003739 -0.000501 -0.002244 5.61206 5.90218 1.29194 0.007487 0.008405 0.000396 5.61206 10.15342 1.29194 0.007487 -0.008405 0.000396 4.40769 14.25018 11.43085 -0.001724 -0.001320 0.001576 4.40769 1.80542 11.43085 -0.001724 0.001320 0.001576 ----------------------------------------------------------------------------------- total drift: 0.134300 0.000000 -0.032475 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0052871514 eV energy without entropy= -1366.9708765961 energy(sigma->0) = -1366.98808187 d Force = 0.4027309E-02[ 0.219E-02, 0.586E-02] d Energy = 0.4103321E-02-0.760E-04 d Force =-0.1343828E+02[-0.134E+02,-0.135E+02] d Ewald =-0.1343828E+02-0.864E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1077152E-01 (-0.6358679E+00) number of electron 1119.9999851 magnetization augmentation part 69.9696950 magnetization free energy = -0.134526613624E+04 energy without entropy= -0.134523379462E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1488578E-01 (-0.1382986E-01) number of electron 1119.9999851 magnetization augmentation part 69.8909731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5496 0.5496 free energy = -0.134528102201E+04 energy without entropy= -0.134523576930E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1202219E-01 (-0.1185285E-02) number of electron 1119.9999851 magnetization augmentation part 70.0614879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5850 0.9727 0.1972 free energy = -0.134529304421E+04 energy without entropy= -0.134528670470E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1494390E-01 (-0.3850947E-03) number of electron 1119.9999851 magnetization augmentation part 69.9880045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9809 1.7155 1.0092 0.2179 free energy = -0.134527810031E+04 energy without entropy= -0.134525022361E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2943961E-02 (-0.9860949E-03) number of electron 1119.9999851 magnetization augmentation part 69.8847441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8649 1.9659 1.0039 0.2448 0.2448 free energy = -0.134528104427E+04 energy without entropy= -0.134523473394E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2604607E-02 (-0.1184122E-02) number of electron 1119.9999851 magnetization augmentation part 69.9185503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8494 2.1560 0.8883 0.7484 0.2272 0.2272 free energy = -0.134527843966E+04 energy without entropy= -0.134523697067E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.8359077E-03 (-0.8369954E-04) number of electron 1119.9999851 magnetization augmentation part 69.9744038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9155 2.2931 0.9552 0.9552 0.8292 0.2301 0.2301 free energy = -0.134527760376E+04 energy without entropy= -0.134524662274E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.2117391E-03 (-0.2688279E-04) number of electron 1119.9999851 magnetization augmentation part 69.9351657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9281 2.4261 1.1548 1.1548 0.8406 0.4583 0.2311 0.2311 free energy = -0.134527781549E+04 energy without entropy= -0.134523893938E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3294780E-03 (-0.5942753E-05) number of electron 1119.9999851 magnetization augmentation part 69.9513911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9521 2.4700 1.2795 1.2795 0.7107 0.7107 0.7050 0.2308 0.2308 free energy = -0.134527748602E+04 energy without entropy= -0.134524166222E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4489455E-05 (-0.2921248E-05) number of electron 1119.9999851 magnetization augmentation part 69.9513911 magnetization free energy = -0.134527748153E+04 energy without entropy= -0.134524196169E+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 -40.1155 2 -39.9867 3 -39.8683 4 -39.8683 5 -44.3281 6 -44.3281 7 -42.9715 8 -42.9715 9 -42.8984 10 -42.9286 11 -41.4730 12 -41.4730 13 -39.9320 14 -39.9320 15 -42.8401 16 -42.8401 17 -94.8964 18 -94.8964 19 -94.8983 20 -94.8983 21 -99.5630 22 -99.5630 23 -99.0953 24 -99.0953 25 -96.5225 26 -96.5225 27 -98.3764 28 -98.3764 29 -96.1745 30 -96.1745 31 -98.2286 32 -98.2286 33 -74.7427 34 -74.7427 35 -74.7176 36 -74.7176 37 -74.6382 38 -74.6382 39 -74.7367 40 -74.7367 41 -74.8305 42 -74.8305 43 -74.6003 44 -74.6003 45 -74.0812 46 -74.0812 47 -74.0675 48 -74.0675 49 -76.2081 50 -75.8827 51 -75.8827 52 -76.0944 53 -76.0944 54 -78.7100 55 -78.7100 56 -79.0303 57 -79.0303 58 -79.0089 59 -79.0089 60 -79.1676 61 -79.1676 62 -78.6860 63 -78.6860 64 -78.6998 65 -78.6998 66 -79.4032 67 -79.4032 68 -78.5501 69 -78.5501 70 -79.3583 71 -80.3335 72 -80.3335 73 -79.2937 74 -79.2937 75 -79.3240 76 -79.3240 77 -80.0294 78 -80.0294 79 -79.2464 80 -75.7102 81 -75.7102 82 -77.8505 83 -77.8505 84 -75.9935 85 -75.9935 86 -77.9306 87 -77.9306 88 -75.9423 89 -75.9423 90 -77.9334 91 -77.9334 92 -76.1759 93 -76.1759 94 -78.1298 95 -78.1298 96 -75.7349 97 -75.7349 98 -78.0592 99 -78.0592 100 -75.8588 101 -75.8588 102 -77.9444 103 -77.9444 104 -76.3150 105 -76.3150 106 -77.7478 107 -77.7478 108 -75.6548 109 -75.6548 110 -77.4340 111 -77.4340 112 -76.6484 113 -78.4918 114 -79.0159 115 -78.2191 116 -76.2296 117 -76.4634 118 -77.5328 119 -77.5328 120 -80.2284 121 -80.2284 122 -77.7177 123 -77.7177 124 -76.3040 125 -76.3040 126 -78.1967 127 -78.1967 128 -76.6295 129 -76.6295 130 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0.000000 -0.006265 6.47615 0.00000 1.92666 -0.000681 0.000000 0.007643 5.63217 8.02780 11.92899 -0.003080 0.000000 -0.006402 6.38068 0.00000 14.93780 0.006755 0.000000 0.010148 0.40193 0.00000 0.95534 0.004720 0.000000 -0.004448 8.96367 8.02780 10.39061 0.000615 0.000000 -0.011664 1.55312 6.22631 14.07876 -0.011742 -0.003056 -0.010578 1.55312 9.82929 14.07876 -0.011742 0.003056 -0.010578 5.60779 5.90340 1.29186 0.023994 0.009816 0.004775 5.60779 10.15220 1.29186 0.023994 -0.009816 0.004775 4.40583 14.25060 11.43078 0.004566 -0.002230 0.000838 4.40583 1.80500 11.43078 0.004566 0.002230 0.000838 ----------------------------------------------------------------------------------- total drift: 0.046212 0.000000 -0.051209 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0018493231 eV energy without entropy= -1366.9663294834 energy(sigma->0) = -1366.98408940 d Force =-0.3532968E-02[-0.114E-01, 0.438E-02] d Energy =-0.3437828E-02-0.951E-04 d Force =-0.2676406E+02[-0.267E+02,-0.268E+02] d Ewald =-0.2676400E+02-0.571E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4731412E-02 (-0.3322762E+00) number of electron 1119.9999856 magnetization augmentation part 69.9477932 magnetization free energy = -0.134527275460E+04 energy without entropy= -0.134523621375E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.9010549E-02 (-0.7289408E-02) number of electron 1119.9999856 magnetization augmentation part 70.0154667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4988 0.4988 free energy = -0.134528176515E+04 energy without entropy= -0.134526039094E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.6501188E-02 (-0.5689777E-03) number of electron 1119.9999856 magnetization augmentation part 69.8305664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5510 0.9648 0.1371 free energy = -0.134528826634E+04 energy without entropy= -0.134523694171E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.9529433E-02 (-0.3700406E-03) number of electron 1119.9999856 magnetization augmentation part 69.9757259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9277 1.6472 1.0057 0.1301 free energy = -0.134527873691E+04 energy without entropy= -0.134524806715E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.5728652E-04 (-0.3711575E-03) number of electron 1119.9999856 magnetization augmentation part 69.9510998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8905 1.9705 1.0009 0.1296 0.4610 free energy = -0.134527879420E+04 energy without entropy= -0.134524272676E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1049853E-03 (-0.2937293E-03) number of electron 1119.9999856 magnetization augmentation part 69.9509743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8942 2.1482 0.9244 0.9244 0.1297 0.3444 free energy = -0.134527868921E+04 energy without entropy= -0.134524270152E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6522473E-04 (-0.4734120E-04) number of electron 1119.9999856 magnetization augmentation part 69.9509743 magnetization free energy = -0.134527862399E+04 energy without entropy= -0.134524412524E+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 -40.1281 2 -39.9921 3 -39.8722 4 -39.8722 5 -44.3273 6 -44.3273 7 -42.9769 8 -42.9769 9 -42.9034 10 -42.9235 11 -41.4748 12 -41.4748 13 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4.40717 14.25030 11.43083 -0.000023 -0.001371 0.000436 4.40717 1.80530 11.43083 -0.000023 0.001371 0.000436 ----------------------------------------------------------------------------------- total drift: 0.088833 0.000000 -0.017530 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0059094166 eV energy without entropy= -1366.9714106754 energy(sigma->0) = -1366.98866005 d Force = 0.4073277E-02[-0.132E-03, 0.828E-02] d Energy = 0.4060094E-02 0.132E-04 d Force = 0.1934078E+02[ 0.194E+02, 0.193E+02] d Ewald = 0.1934075E+02 0.261E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2816324E-02 (-0.4673195E-01) number of electron 1119.9999853 magnetization augmentation part 69.9560172 magnetization free energy = -0.134528150553E+04 energy without entropy= -0.134524667196E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1047656E-02 (-0.1170755E-02) number of electron 1119.9999853 magnetization augmentation part 69.9658548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9186 0.9186 free energy = -0.134528255319E+04 energy without entropy= -0.134524974538E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.1140493E-02 (-0.2458590E-03) number of electron 1119.9999853 magnetization augmentation part 69.9124136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6081 1.0559 0.1604 free energy = -0.134528369368E+04 energy without entropy= -0.134524131733E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1232039E-02 (-0.4350816E-04) number of electron 1119.9999853 magnetization augmentation part 69.9677910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6751 1.2516 0.6411 0.1325 free energy = -0.134528246164E+04 energy without entropy= -0.134525012716E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.1538599E-04 (-0.1999415E-03) number of electron 1119.9999853 magnetization augmentation part 69.9558207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8932 2.1258 0.9938 0.3221 0.1312 free energy = -0.134528244626E+04 energy without entropy= -0.134524753027E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.7582827E-04 (-0.8524233E-04) number of electron 1119.9999853 magnetization augmentation part 69.9558207 magnetization free energy = -0.134528237043E+04 energy without entropy= -0.134524804873E+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 -40.1325 2 -39.9909 3 -39.8748 4 -39.8748 5 -44.3271 6 -44.3271 7 -42.9796 8 -42.9796 9 -42.9027 10 -42.9213 11 -41.4742 12 -41.4742 13 -39.9362 14 -39.9362 15 -42.8293 16 -42.8293 17 -94.9000 18 -94.9000 19 -94.9036 20 -94.9036 21 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5.37462 11.24334 0.019422 -0.032253 0.022670 0.42067 0.00000 16.97523 -0.036831 0.000000 0.037474 5.47438 8.02780 8.83475 0.019654 0.000000 -0.005358 6.56114 0.00000 7.20338 0.011087 0.000000 0.012532 0.76967 0.00000 8.63348 -0.014820 0.000000 -0.018585 5.25560 8.02780 17.25100 0.007821 0.000000 0.020488 9.01954 8.02780 18.87896 0.058767 0.000000 0.004290 6.32515 2.74756 13.57656 -0.030839 -0.012922 -0.001892 6.32515 13.30804 13.57656 -0.030839 0.012922 -0.001892 0.57660 2.95207 1.95366 -0.020985 -0.000177 -0.006017 0.57660 13.10353 1.95366 -0.020985 0.000177 -0.006017 9.18442 10.72998 12.13655 0.004937 0.002697 -0.010424 9.18442 5.32562 12.13655 0.004937 -0.002697 -0.010424 0.82918 6.01593 17.20177 0.008813 0.001573 -0.001745 0.82918 10.03967 17.20177 0.008813 -0.001573 -0.001745 5.23337 13.84264 8.59437 0.032844 -0.003308 0.003844 5.23337 2.21296 8.59437 0.032844 0.003308 0.003844 5.93288 2.17262 17.30565 0.028242 -0.005519 -0.013892 5.93288 13.88298 17.30565 0.028242 0.005519 -0.013892 0.44608 10.22308 8.45153 0.000574 -0.008087 0.002482 0.44608 5.83252 8.45153 0.000574 0.008087 0.002482 9.24575 3.02824 13.99021 0.015718 0.007381 0.002781 9.24575 13.02736 13.99021 0.015718 -0.007381 0.002781 7.27193 3.15523 1.95355 0.019536 0.030687 0.031041 7.27193 12.90037 1.95355 0.019536 -0.030687 0.031041 6.33773 11.02857 11.91337 -0.004157 0.011285 0.002468 6.33773 5.02703 11.91337 -0.004157 -0.011285 0.002468 5.38662 0.00000 4.72650 -0.011203 0.000000 0.001543 1.67985 0.00000 10.97764 0.011181 0.000000 0.002338 4.28090 8.02780 14.70505 -0.005991 0.000000 -0.000794 4.22135 0.00000 19.73747 0.012454 0.000000 -0.013238 5.08093 0.00000 18.43255 -0.003421 0.000000 -0.013003 3.20154 5.38089 19.16962 -0.019781 -0.012404 -0.000868 3.20154 10.67471 19.16962 -0.019781 0.012404 -0.000868 4.68011 6.05071 19.25475 0.036985 0.009710 -0.003482 4.68011 10.00489 19.25475 0.036985 -0.009710 -0.003482 8.15221 2.60918 19.20139 -0.020259 0.002022 0.019074 8.15221 13.44642 19.20139 -0.020259 -0.002022 0.019074 9.58070 1.88089 18.96531 0.039896 -0.031461 -0.021545 9.58070 14.17471 18.96531 0.039896 0.031461 -0.021545 1.54283 8.02780 6.03351 -0.004627 0.000000 0.003972 0.84183 8.02780 7.43373 -0.010606 0.000000 -0.004573 6.90688 10.39662 2.69257 0.007567 0.003743 0.016600 6.90688 5.65898 2.69257 0.007567 -0.003743 0.016600 7.73351 9.78081 3.94650 -0.000437 0.011969 -0.006978 7.73351 6.27479 3.94650 -0.000437 -0.011969 -0.006978 2.57275 13.62673 6.37334 -0.005521 0.011139 -0.004875 2.57275 2.42887 6.37334 -0.005521 -0.011139 -0.004875 1.22536 14.31914 6.81503 -0.027511 0.016294 -0.016687 1.22536 1.73646 6.81503 -0.027511 -0.016294 -0.016687 8.02748 10.49836 7.31895 -0.020737 -0.009690 0.004513 8.02748 5.55724 7.31895 -0.020737 0.009690 0.004513 6.87323 9.69431 6.61443 -0.019849 -0.011540 0.006071 6.87323 6.36129 6.61443 -0.019849 0.011540 0.006071 0.73920 10.06381 3.89976 -0.001307 -0.005256 0.004917 0.73920 5.99179 3.89976 -0.001307 0.005256 0.004917 1.26642 11.21200 4.83842 -0.002316 -0.014000 0.001781 1.26642 4.84360 4.83842 -0.002316 0.014000 0.001781 2.45484 8.02780 1.61216 0.023038 0.000000 -0.000617 3.75866 8.02780 0.70822 0.013206 0.000000 0.013961 0.29873 0.00000 16.01033 -0.019759 0.000000 -0.030144 5.50782 8.02780 9.83181 -0.006207 0.000000 -0.013480 9.14220 0.00000 17.38629 0.029655 0.000000 0.010529 6.40403 8.02780 8.55583 -0.010123 0.000000 0.005040 6.23958 0.00000 6.27317 -0.008945 0.000000 -0.006181 1.08059 0.00000 9.61471 0.002183 0.000000 0.013902 4.97043 8.02780 16.31186 -0.012323 0.000000 -0.025377 9.05849 8.02780 19.85004 -0.013315 0.000000 0.003137 5.75422 0.00000 7.74832 -0.013280 0.000000 0.012003 1.59531 0.00000 8.12673 0.003825 0.000000 -0.003104 4.45036 8.02780 17.79337 -0.004274 0.000000 0.000882 0.33445 8.02780 18.55614 -0.031610 0.000000 -0.006148 5.64207 2.49346 12.89683 0.007077 -0.000219 0.009206 5.64207 13.56214 12.89683 0.007077 0.000219 0.009206 1.33241 2.60313 2.53433 0.008811 -0.020458 -0.000231 1.33241 13.45247 2.53433 0.008811 0.020458 -0.000231 0.26978 10.38349 12.79955 0.006264 -0.011108 0.000137 0.26978 5.67211 12.79955 0.006264 0.011108 0.000137 6.42676 1.95507 14.16592 -0.006797 0.012578 -0.001541 6.42676 14.10053 14.16592 -0.006797 -0.012578 -0.001541 0.33046 2.14380 1.42023 0.003404 0.003231 0.013201 0.33046 13.91180 1.42023 0.003404 -0.003231 0.013201 8.91140 9.95758 11.59346 0.000010 -0.005164 0.000312 8.91140 6.09802 11.59346 0.000010 0.005164 0.000312 1.26086 5.96562 16.32248 0.007397 -0.013950 -0.001664 1.26086 10.08998 16.32248 0.007397 0.013950 -0.001664 4.72562 13.86122 9.46038 0.002230 0.005265 0.005047 4.72562 2.19438 9.46038 0.002230 -0.005265 0.005047 9.54233 6.41139 17.02572 -0.020023 -0.001723 0.006304 9.54233 9.64421 17.02572 -0.020023 0.001723 0.006304 6.09244 14.26478 8.85228 -0.022106 0.000378 -0.013621 6.09244 1.79082 8.85228 -0.022106 -0.000378 -0.013621 6.89834 2.31625 17.23882 0.005301 -0.002233 0.029830 6.89834 13.73935 17.23882 0.005301 0.002233 0.029830 9.44193 9.94604 9.17826 -0.002778 0.017783 -0.019064 9.44193 6.10956 9.17826 -0.002778 -0.017783 -0.019064 5.66462 1.62135 16.54674 0.049727 -0.011772 -0.001904 5.66462 14.43425 16.54674 0.049727 0.011772 -0.001904 1.30787 9.77564 8.69613 0.006499 -0.012538 -0.011607 1.30787 6.27996 8.69613 0.006499 0.012538 -0.011607 9.29526 2.04740 13.89287 -0.006551 -0.004359 0.000433 9.29526 14.00820 13.89287 -0.006551 0.004359 0.000433 7.12773 2.21025 1.69456 0.001036 -0.034407 0.001556 7.12773 13.84535 1.69456 0.001036 0.034407 0.001556 6.19841 10.04968 11.97180 0.002820 0.002451 -0.001433 6.19841 6.00592 11.97180 0.002820 -0.002451 -0.001433 0.09816 3.21196 14.86975 -0.004835 -0.000517 -0.004067 0.09816 12.84364 14.86975 -0.004835 0.000517 -0.004067 6.72870 3.74134 1.37964 -0.009731 0.028852 -0.003602 6.72870 12.31426 1.37964 -0.009731 -0.028852 -0.003602 5.99349 11.27172 11.03040 -0.004927 -0.000570 -0.001850 5.99349 4.78388 11.03040 -0.004927 0.000570 -0.001850 5.73491 0.00000 3.78782 0.014103 0.000000 -0.011103 1.21505 0.00000 11.86565 -0.000523 0.000000 -0.013286 4.64638 8.02780 13.78926 0.005427 0.000000 0.019574 4.41198 0.00000 4.64309 -0.025849 0.000000 0.016470 2.65287 0.00000 11.10777 -0.020665 0.000000 -0.002735 3.30259 8.02780 14.63467 0.018548 0.000000 -0.006103 8.00922 8.02780 1.54177 -0.008841 0.000000 0.000853 4.47083 8.02780 4.04823 0.013811 0.000000 -0.002411 5.54231 13.14180 4.34339 0.005181 -0.000723 0.009943 5.54231 2.91380 4.34339 0.005181 0.000723 0.009943 -0.00244 0.00000 4.06722 0.005370 0.000000 0.000922 7.08725 0.00000 11.85130 -0.017537 0.000000 0.011867 8.43502 8.02780 14.25626 -0.006549 0.000000 -0.001140 3.37630 0.00000 14.13329 -0.000900 0.000000 0.002964 3.40922 0.00000 1.25007 -0.001607 0.000000 0.009031 2.37811 8.02780 11.68615 0.005628 0.000000 0.009979 4.42989 4.99240 14.24157 0.004056 0.003500 -0.003116 4.42989 11.06320 14.24157 0.004056 -0.003500 -0.003116 2.76140 5.02764 2.00323 -0.002974 0.007900 0.003748 2.76140 11.02796 2.00323 -0.002974 -0.007900 0.003748 1.63885 12.85767 12.02934 -0.005821 0.000497 0.000556 1.63885 3.19793 12.02934 -0.005821 -0.000497 0.000556 1.23197 8.02780 3.34724 -0.005201 0.000000 0.010893 7.44805 8.02780 4.96842 0.011436 0.000000 -0.009610 2.72556 14.13776 3.67764 -0.002624 0.000644 0.008063 2.72556 1.91784 3.67764 -0.002624 -0.000644 0.008063 0.19147 0.00000 13.53395 -0.005129 0.000000 -0.004704 6.47708 0.00000 1.92519 -0.000363 0.000000 0.006875 5.63199 8.02780 11.92956 -0.002708 0.000000 -0.005186 6.38165 0.00000 14.93651 0.006621 0.000000 0.012333 0.40339 0.00000 0.95630 0.001720 0.000000 -0.005865 8.96368 8.02780 10.39314 0.001297 0.000000 -0.013147 1.55275 6.22582 14.07879 -0.007760 -0.000851 -0.006985 1.55275 9.82978 14.07879 -0.007760 0.000851 -0.006985 5.60992 5.90290 1.29191 0.015070 0.008729 0.001820 5.60992 10.15270 1.29191 0.015070 -0.008729 0.001820 4.40671 14.25039 11.43082 -0.000075 -0.001407 -0.000332 4.40671 1.80521 11.43082 -0.000075 0.001407 -0.000332 ----------------------------------------------------------------------------------- total drift: 0.048057 0.000000 -0.051696 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0088672087 eV energy without entropy= -1366.9745455089 energy(sigma->0) = -1366.99170636 d Force = 0.2966581E-02[ 0.225E-02, 0.369E-02] d Energy = 0.2957792E-02 0.879E-05 d Force =-0.7573992E+01[-0.757E+01,-0.758E+01] d Ewald =-0.7573993E+01 0.145E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002958 1 .order -0.002967 -0.003685 -0.002248 (g-gl).g = 0.200E-01 g.g = 0.202E-01 gl.gl = 0.172E-01 g(Force) = 0.202E-01 g(Stress)= 0.000E+00 ortho = 0.217E-03 gamma = 1.16300 trial = 0.18043 opt step = 0.46252 (harmonic = 0.46252) maximal distance =0.01775506 next E = -1367.010633 (d E = -0.00472) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7016834E-03 (-0.1143698E+00) number of electron 1119.9999848 magnetization augmentation part 69.9520902 magnetization free energy = -0.134528314794E+04 energy without entropy= -0.134524776155E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2834478E-02 (-0.2890488E-02) number of electron 1119.9999848 magnetization augmentation part 69.9770806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8299 0.8299 free energy = -0.134528598242E+04 energy without entropy= -0.134525587534E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.5683282E-02 (-0.3991701E-03) number of electron 1119.9999848 magnetization augmentation part 69.8517221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6034 1.0730 0.1338 free energy = -0.134529166570E+04 energy without entropy= -0.134524213238E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.6227959E-02 (-0.1566237E-03) number of electron 1119.9999848 magnetization augmentation part 69.9659627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7018 1.3057 0.6754 0.1244 free energy = -0.134528543774E+04 energy without entropy= -0.134525305770E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.1105665E-03 (-0.4659910E-03) number of electron 1119.9999848 magnetization augmentation part 69.9556223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8914 2.1225 0.9785 0.1241 0.3402 free energy = -0.134528554831E+04 energy without entropy= -0.134525077807E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1582199E-03 (-0.2099779E-03) number of electron 1119.9999848 magnetization augmentation part 69.9561524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9360 2.2538 0.9863 0.9863 0.1241 0.3297 free energy = -0.134528539009E+04 energy without entropy= -0.134525080209E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3481167E-05 (-0.1076198E-04) number of electron 1119.9999848 magnetization augmentation part 69.9561524 magnetization free energy = -0.134528539357E+04 energy without entropy= -0.134525074315E+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 -40.1374 2 -39.9879 3 -39.8781 4 -39.8781 5 -44.3271 6 -44.3271 7 -42.9833 8 -42.9833 9 -42.9004 10 -42.9175 11 -41.4735 12 -41.4735 13 -39.9409 14 -39.9409 15 -42.8286 16 -42.8286 17 -94.9005 18 -94.9005 19 -94.9069 20 -94.9069 21 -99.5647 22 -99.5647 23 -99.0860 24 -99.0860 25 -96.5348 26 -96.5348 27 -98.3751 28 -98.3751 29 -96.1786 30 -96.1786 31 -98.2295 32 -98.2295 33 -74.7506 34 -74.7506 35 -74.7124 36 -74.7124 37 -74.6629 38 -74.6629 39 -74.7667 40 -74.7667 41 -74.8314 42 -74.8314 43 -74.6237 44 -74.6237 45 -74.0667 46 -74.0667 47 -74.0560 48 -74.0560 49 -76.2134 50 -75.8924 51 -75.8924 52 -76.0863 53 -76.0863 54 -78.6753 55 -78.6753 56 -79.0529 57 -79.0529 58 -78.9691 59 -78.9691 60 -79.1877 61 -79.1877 62 -78.6689 63 -78.6689 64 -78.7190 65 -78.7190 66 -79.4054 67 -79.4054 68 -78.5527 69 -78.5527 70 -79.3570 71 -80.3344 72 -80.3344 73 -79.2981 74 -79.2981 75 -79.3185 76 -79.3185 77 -80.0347 78 -80.0347 79 -79.2451 80 -75.7127 81 -75.7127 82 -77.8584 83 -77.8584 84 -76.0009 85 -76.0009 86 -77.9328 87 -77.9328 88 -75.9708 89 -75.9708 90 -77.9470 91 -77.9470 92 -76.1806 93 -76.1806 94 -78.1170 95 -78.1170 96 -75.7462 97 -75.7462 98 -78.0544 99 -78.0544 100 -75.8558 101 -75.8558 102 -77.9462 103 -77.9462 104 -76.3192 105 -76.3192 106 -77.7395 107 -77.7395 108 -75.6641 109 -75.6641 110 -77.4303 111 -77.4303 112 -76.6502 113 -78.4886 114 -79.0040 115 -78.2229 116 -76.2409 117 -76.4808 118 -77.5380 119 -77.5380 120 -80.2234 121 -80.2234 122 -77.7158 123 -77.7158 124 -76.3096 125 -76.3096 126 -78.1908 127 -78.1908 128 -76.6363 129 -76.6363 130 -78.8216 131 -78.8216 132 -77.1948 133 -77.1948 134 -80.6259 135 -80.6259 136 -77.8038 137 -77.8038 138 -79.6277 139 -77.7983 140 -77.2149 141 -40.0590 142 -40.1891 143 -39.3998 144 -39.3998 145 -39.3293 146 -39.3293 147 -39.7003 148 -39.7003 149 -39.1484 150 -39.1484 151 -43.3039 152 -43.1386 153 -43.2908 154 -43.2908 155 -43.5461 156 -43.5461 157 -43.1070 158 -43.1070 159 -42.8905 160 -42.8905 161 -42.9473 162 -42.9473 163 -43.0869 164 -43.0869 165 -43.5838 166 -43.5838 167 -42.8458 168 -42.8458 169 -43.0564 170 -43.1426 171 -40.5175 172 -41.5884 173 -40.5246 174 -42.4894 175 -42.5893 176 -40.7670 177 -39.8545 178 -40.2924 179 -42.8970 180 -42.5540 181 -40.1899 182 -40.3779 183 -40.8765 184 -40.8765 185 -43.1892 186 -43.1892 187 -40.6193 188 -40.6193 189 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-0.006999 0.018315 -0.007846 6.42571 14.10001 14.16652 -0.006999 -0.018315 -0.007846 0.32904 2.14362 1.42027 0.001060 -0.004629 0.006307 0.32904 13.91198 1.42027 0.001060 0.004629 0.006307 8.91106 9.95775 11.59258 -0.001121 -0.006505 -0.000796 8.91106 6.09785 11.59258 -0.001121 0.006505 -0.000796 1.26082 5.96475 16.32250 -0.004220 -0.011172 0.020483 1.26082 10.09085 16.32250 -0.004220 0.011172 0.020483 4.72613 13.86141 9.46136 0.011827 0.005123 -0.017259 4.72613 2.19419 9.46136 0.011827 -0.005123 -0.017259 9.54222 6.41268 17.02508 -0.023798 -0.003292 0.004218 9.54222 9.64292 17.02508 -0.023798 0.003292 0.004218 6.09159 14.26479 8.85186 0.016973 0.019880 -0.006343 6.09159 1.79081 8.85186 0.016973 -0.019880 -0.006343 6.90234 2.31837 17.24581 -0.005128 -0.006375 0.030387 6.90234 13.73723 17.24581 -0.005128 0.006375 0.030387 9.44284 9.94492 9.17739 -0.015915 0.010843 -0.002235 9.44284 6.11068 9.17739 -0.015915 -0.010843 -0.002235 5.67545 1.62021 16.54457 0.047972 -0.015344 -0.007598 5.67545 14.43539 16.54457 0.047972 0.015344 -0.007598 1.30858 9.77551 8.69450 -0.000350 -0.010064 -0.011084 1.30858 6.28009 8.69450 -0.000350 0.010064 -0.011084 9.29497 2.04757 13.89292 -0.006812 0.007432 0.002186 9.29497 14.00803 13.89292 -0.006812 -0.007432 0.002186 7.12704 2.21138 1.69567 -0.001995 -0.046489 -0.005384 7.12704 13.84422 1.69567 -0.001995 0.046489 -0.005384 6.19838 10.04980 11.97145 0.002309 -0.006556 0.001472 6.19838 6.00580 11.97145 0.002309 0.006556 0.001472 0.09814 3.21240 14.86954 -0.001396 0.000873 0.005218 0.09814 12.84320 14.86954 -0.001396 -0.000873 0.005218 6.72870 3.74264 1.37941 -0.006735 0.020651 0.001237 6.72870 12.31296 1.37941 -0.006735 -0.020651 0.001237 5.99295 11.27126 11.02997 0.000760 -0.000972 0.009923 5.99295 4.78434 11.02997 0.000760 0.000972 0.009923 5.73341 0.00000 3.78770 -0.004524 0.000000 0.046900 1.21433 0.00000 11.86524 0.006452 0.000000 -0.031764 4.64708 8.02780 13.78932 0.005304 0.000000 0.019913 4.41017 0.00000 4.64424 -0.021176 0.000000 0.019177 2.65249 0.00000 11.10700 -0.038875 0.000000 -0.007272 3.30328 8.02780 14.63412 -0.000945 0.000000 -0.006897 8.00778 8.02780 1.54126 -0.008548 0.000000 -0.001405 4.47139 8.02780 4.04940 0.015304 0.000000 -0.003788 5.54178 13.14246 4.34437 0.006348 -0.001737 0.011490 5.54178 2.91314 4.34437 0.006348 0.001737 0.011490 -0.00264 0.00000 4.06698 0.006623 0.000000 0.000234 7.08616 0.00000 11.85165 -0.014824 0.000000 0.010028 8.43416 8.02780 14.25608 -0.005276 0.000000 -0.003658 3.37518 0.00000 14.13429 0.000313 0.000000 -0.003896 3.40984 0.00000 1.24977 -0.006812 0.000000 0.009916 2.37795 8.02780 11.68507 0.006296 0.000000 0.011409 4.42935 4.99275 14.24184 0.006568 0.003941 -0.003492 4.42935 11.06285 14.24184 0.006568 -0.003941 -0.003492 2.76108 5.02780 2.00398 -0.002265 0.007157 0.003585 2.76108 11.02780 2.00398 -0.002265 -0.007157 0.003585 1.63895 12.85777 12.02921 -0.008036 0.000236 0.001454 1.63895 3.19783 12.02921 -0.008036 -0.000236 0.001454 1.23192 8.02780 3.34817 -0.006571 0.000000 0.012459 7.44794 8.02780 4.96942 0.015032 0.000000 -0.012724 2.72490 14.13749 3.67789 -0.004991 -0.000056 0.006078 2.72490 1.91811 3.67789 -0.004991 0.000056 0.006078 0.19071 0.00000 13.53340 -0.002836 0.000000 -0.003963 6.47629 0.00000 1.92650 -0.000889 0.000000 0.011005 5.63209 8.02780 11.92899 -0.003081 0.000000 -0.005254 6.38101 0.00000 14.93781 0.006443 0.000000 0.010341 0.40218 0.00000 0.95536 0.004724 0.000000 -0.004079 8.96370 8.02780 10.39076 0.000515 0.000000 -0.009387 1.55295 6.22622 14.07866 -0.011713 -0.003190 -0.009595 1.55295 9.82938 14.07866 -0.011713 0.003190 -0.009595 5.60841 5.90350 1.29189 0.019215 0.008842 0.001969 5.60841 10.15210 1.29189 0.019215 -0.008842 0.001969 4.40599 14.25054 11.43080 0.001043 -0.001474 -0.002067 4.40599 1.80506 11.43080 0.001043 0.001474 -0.002067 ----------------------------------------------------------------------------------- total drift: -0.002832 0.000000 -0.021316 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0106631629 eV energy without entropy= -1366.9760127463 energy(sigma->0) = -1366.99333795 d Force = 0.1835749E-02[ 0.157E-03, 0.351E-02] d Energy = 0.1795954E-02 0.398E-04 d Force =-0.1183571E+02[-0.118E+02,-0.118E+02] d Ewald =-0.1183571E+02-0.370E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2774409E-02 (-0.4513155E-01) number of electron 1119.9999847 magnetization augmentation part 69.9579214 magnetization free energy = -0.134528816450E+04 energy without entropy= -0.134525391202E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1065615E-02 (-0.1149825E-02) number of electron 1119.9999847 magnetization augmentation part 69.9454675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7924 0.7924 free energy = -0.134528923011E+04 energy without entropy= -0.134525266754E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1447654E-02 (-0.4420843E-03) number of electron 1119.9999847 magnetization augmentation part 69.9992614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6175 1.0562 0.1788 free energy = -0.134529067777E+04 energy without entropy= -0.134526593333E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.1527697E-02 (-0.5310470E-04) number of electron 1119.9999847 magnetization augmentation part 69.9473099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6089 1.2045 0.4663 0.1558 free energy = -0.134528915007E+04 energy without entropy= -0.134525282504E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.8959697E-04 (-0.2383588E-03) number of electron 1119.9999847 magnetization augmentation part 69.9585121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8917 2.1620 0.9342 0.3166 0.1542 free energy = -0.134528906047E+04 energy without entropy= -0.134525493123E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.2299846E-04 (-0.3199815E-04) number of electron 1119.9999847 magnetization augmentation part 69.9585121 magnetization free energy = -0.134528903747E+04 energy without entropy= -0.134525443890E+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 -40.1413 2 -39.9837 3 -39.8777 4 -39.8777 5 -44.3272 6 -44.3272 7 -42.9833 8 -42.9833 9 -42.9004 10 -42.9171 11 -41.4747 12 -41.4747 13 -39.9410 14 -39.9410 15 -42.8287 16 -42.8287 17 -94.8992 18 -94.8992 19 -94.9075 20 -94.9075 21 -99.5656 22 -99.5656 23 -99.0823 24 -99.0823 25 -96.5371 26 -96.5371 27 -98.3751 28 -98.3751 29 -96.1774 30 -96.1774 31 -98.2301 32 -98.2301 33 -74.7491 34 -74.7491 35 -74.7079 36 -74.7079 37 -74.6598 38 -74.6598 39 -74.7713 40 -74.7713 41 -74.8292 42 -74.8292 43 -74.6237 44 -74.6237 45 -74.0681 46 -74.0681 47 -74.0599 48 -74.0599 49 -76.2106 50 -75.8909 51 -75.8909 52 -76.0839 53 -76.0839 54 -78.6747 55 -78.6747 56 -79.0510 57 -79.0510 58 -78.9752 59 -78.9752 60 -79.1856 61 -79.1856 62 -78.6678 63 -78.6678 64 -78.7170 65 -78.7170 66 -79.4054 67 -79.4054 68 -78.5459 69 -78.5459 70 -79.3561 71 -80.3356 72 -80.3356 73 -79.2975 74 -79.2975 75 -79.3177 76 -79.3177 77 -80.0368 78 -80.0368 79 -79.2454 80 -75.7149 81 -75.7149 82 -77.8584 83 -77.8584 84 -76.0034 85 -76.0034 86 -77.9304 87 -77.9304 88 -75.9710 89 -75.9710 90 -77.9505 91 -77.9505 92 -76.1806 93 -76.1806 94 -78.1178 95 -78.1178 96 -75.7440 97 -75.7440 98 -78.0552 99 -78.0552 100 -75.8530 101 -75.8530 102 -77.9404 103 -77.9404 104 -76.3231 105 -76.3231 106 -77.7373 107 -77.7373 108 -75.6637 109 -75.6637 110 -77.4379 111 -77.4379 112 -76.6495 113 -78.4890 114 -79.0060 115 -78.2225 116 -76.2417 117 -76.4830 118 -77.5403 119 -77.5403 120 -80.2230 121 -80.2230 122 -77.7177 123 -77.7177 124 -76.3103 125 -76.3103 126 -78.1912 127 -78.1912 128 -76.6333 129 -76.6333 130 -78.8213 131 -78.8213 132 -77.1944 133 -77.1944 134 -80.6243 135 -80.6243 136 -77.8046 137 -77.8046 138 -79.6288 139 -77.8011 140 -77.2172 141 -40.0528 142 -40.1895 143 -39.3948 144 -39.3948 145 -39.3247 146 -39.3247 147 -39.6990 148 -39.6990 149 -39.1391 150 -39.1391 151 -43.3027 152 -43.1360 153 -43.2961 154 -43.2961 155 -43.5473 156 -43.5473 157 -43.1063 158 -43.1063 159 -42.8833 160 -42.8833 161 -42.9503 162 -42.9503 163 -43.0852 164 -43.0852 165 -43.5849 166 -43.5849 167 -42.8496 168 -42.8496 169 -43.0627 170 -43.1332 171 -40.5124 172 -41.5925 173 -40.5286 174 -42.4920 175 -42.5876 176 -40.7639 177 -39.8526 178 -40.2945 179 -42.8987 180 -42.5493 181 -40.1908 182 -40.3826 183 -40.8816 184 -40.8816 185 -43.1869 186 -43.1869 187 -40.6211 188 -40.6211 189 -40.8959 190 -40.8959 191 -43.3597 192 -43.3597 193 -41.4830 194 -41.4830 195 -40.0119 196 -40.0119 197 -41.1876 198 -41.1876 199 -39.8854 200 -39.8854 201 -41.8421 202 -41.8421 203 -40.2399 204 -40.2399 205 -42.3033 206 -42.3033 207 -40.4322 208 -40.4322 209 -42.0687 210 -42.0687 211 -40.8132 212 -40.8132 213 -43.8602 214 -43.8602 215 -41.2302 216 -41.2302 217 -40.0064 218 -40.0064 219 -44.0997 220 -44.0997 221 -41.4736 222 -41.4736 223 -42.8851 224 -40.9913 225 -40.9662 226 -43.4801 227 -41.4291 228 -40.9189 229 -41.1362 230 -39.9908 231 -39.8545 232 -39.8545 233 -40.0979 234 -38.1407 235 -37.5409 236 -37.0627 237 -40.5321 238 -37.9880 239 -37.0426 240 -37.0426 241 -40.6142 242 -40.6142 243 -37.6615 244 -37.6615 245 -98.6309 246 -98.3079 247 -98.1340 248 -98.1340 249 -96.1043 250 -98.1037 251 -96.4512 252 -95.6422 253 -97.4354 254 -96.4188 255 -95.5339 256 -95.5339 257 -98.1779 258 -98.1779 259 -95.9118 260 -95.9118 E-fermi : -0.6564 XC(G=0): -5.2833 alpha+bet : -4.4302 Fermi energy: -0.6563598185 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8350 2.00000 2 -33.3279 2.00000 3 -33.3278 2.00000 4 -33.2422 2.00000 5 -32.8125 2.00000 6 -32.7176 2.00000 7 -32.5928 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9.95778 11.59207 0.000906 -0.001521 0.002480 8.91086 6.09782 11.59207 0.000906 0.001521 0.002480 1.26075 5.96413 16.32274 0.000099 -0.010085 0.009591 1.26075 10.09147 16.32274 0.000099 0.010085 0.009591 4.72656 13.86158 9.46173 0.008522 0.003639 -0.014869 4.72656 2.19402 9.46173 0.008522 -0.003639 -0.014869 9.54189 6.41339 17.02476 -0.008957 -0.011106 0.004960 9.54189 9.64221 17.02476 -0.008957 0.011106 0.004960 6.09130 14.26502 8.85154 0.022207 0.020562 -0.005244 6.09130 1.79058 8.85154 0.022207 -0.020562 -0.005244 6.90458 2.31952 17.25018 0.005048 -0.006173 0.029178 6.90458 13.73608 17.25018 0.005048 0.006173 0.029178 9.44319 9.94439 9.17686 -0.012655 0.010309 -0.003627 9.44319 6.11121 9.17686 -0.012655 -0.010309 -0.003627 5.68223 1.61937 16.54324 0.048663 -0.014644 -0.006226 5.68223 14.43623 16.54324 0.048663 0.014644 -0.006226 1.30899 9.77532 8.69343 0.001178 -0.011504 -0.009355 1.30899 6.28028 8.69343 0.001178 0.011504 -0.009355 9.29473 2.04775 13.89298 -0.006288 0.007988 0.002560 9.29473 14.00785 13.89298 -0.006288 -0.007988 0.002560 7.12662 2.21150 1.69625 0.004210 -0.008053 0.004817 7.12662 13.84410 1.69625 0.004210 0.008053 0.004817 6.19839 10.04980 11.97126 0.003539 -0.000124 0.001656 6.19839 6.00580 11.97126 0.003539 0.000124 0.001656 0.09811 3.21266 14.86947 0.000224 0.000750 0.008197 0.09811 12.84294 14.86947 0.000224 -0.000750 0.008197 6.72862 3.74362 1.37929 -0.000305 0.013167 0.008854 6.72862 12.31198 1.37929 -0.000305 -0.013167 0.008854 5.99264 11.27099 11.02983 -0.001959 0.003177 -0.000013 5.99264 4.78461 11.02983 -0.001959 -0.003177 -0.000013 5.73250 0.00000 3.78817 -0.005453 0.000000 0.042295 1.21398 0.00000 11.86464 0.002078 0.000000 -0.021112 4.64754 8.02780 13.78957 0.008821 0.000000 0.011073 4.40889 0.00000 4.64512 -0.009412 0.000000 0.016948 2.65183 0.00000 11.10646 -0.023307 0.000000 -0.004090 3.30367 8.02780 14.63372 -0.007347 0.000000 -0.006722 8.00685 8.02780 1.54095 -0.009391 0.000000 -0.003132 4.47188 8.02780 4.05002 0.014858 0.000000 -0.003465 5.54154 13.14282 4.34506 0.004192 -0.002985 0.008348 5.54154 2.91278 4.34506 0.004192 0.002985 0.008348 -0.00267 0.00000 4.06684 0.006663 0.000000 0.000241 7.08536 0.00000 11.85197 -0.014788 0.000000 0.011424 8.43361 8.02780 14.25593 -0.003643 0.000000 -0.004642 3.37453 0.00000 14.13483 0.001794 0.000000 -0.003963 3.41012 0.00000 1.24971 -0.007916 0.000000 0.010057 2.37792 8.02780 11.68458 0.005525 0.000000 0.011476 4.42911 4.99299 14.24196 0.007584 0.002678 -0.001368 4.42911 11.06261 14.24196 0.007584 -0.002678 -0.001368 2.76087 5.02797 2.00446 -0.001200 0.006800 0.004986 2.76087 11.02763 2.00446 -0.001200 -0.006800 0.004986 1.63892 12.85782 12.02915 -0.008796 0.001602 0.003000 1.63892 3.19778 12.02915 -0.008796 -0.001602 0.003000 1.23181 8.02780 3.34885 -0.007447 0.000000 0.014277 7.44804 8.02780 4.96985 0.016804 0.000000 -0.013463 2.72446 14.13734 3.67810 -0.005475 0.000001 0.005292 2.72446 1.91826 3.67810 -0.005475 -0.000001 0.005292 0.19024 0.00000 13.53304 -0.003719 0.000000 -0.003964 6.47583 0.00000 1.92738 0.001046 0.000000 0.010558 5.63211 8.02780 11.92860 -0.002523 0.000000 -0.004305 6.38071 0.00000 14.93868 0.005964 0.000000 0.011488 0.40154 0.00000 0.95477 0.005947 0.000000 -0.003429 8.96372 8.02780 10.38928 0.000362 0.000000 -0.009132 1.55292 6.22641 14.07848 -0.011799 -0.002950 -0.011002 1.55292 9.82919 14.07848 -0.011799 0.002950 -0.011002 5.60777 5.90395 1.29191 0.020232 0.009255 0.001009 5.60777 10.15165 1.29191 0.020232 -0.009255 0.001009 4.40559 14.25060 11.43076 -0.000147 -0.001007 -0.002176 4.40559 1.80500 11.43076 -0.000147 0.001007 -0.002176 ----------------------------------------------------------------------------------- total drift: -0.105430 0.000000 -0.013079 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0136476657 eV energy without entropy= -1366.9790490941 energy(sigma->0) = -1366.99634838 d Force = 0.2967350E-02[ 0.234E-02, 0.360E-02] d Energy = 0.2984503E-02-0.172E-04 d Force =-0.1186836E+02[-0.119E+02,-0.119E+02] d Ewald =-0.1186837E+02 0.338E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002985 1 .order -0.002967 -0.003597 -0.002338 (g-gl).g = 0.138E-01 g.g = 0.148E-01 gl.gl = 0.202E-01 g(Force) = 0.148E-01 g(Stress)= 0.000E+00 ortho = 0.558E-03 gamma = 0.68559 trial = 0.23685 opt step = 0.67659 (harmonic = 0.67659) maximal distance =0.01937285 next E = -1367.015801 (d E = -0.00514) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7172434E-03 (-0.1555432E+00) number of electron 1119.9999846 magnetization augmentation part 69.9610203 magnetization free energy = -0.134528977772E+04 energy without entropy= -0.134525601725E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3742572E-02 (-0.3923785E-02) number of electron 1119.9999846 magnetization augmentation part 69.9328040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7069 0.7069 free energy = -0.134529352029E+04 energy without entropy= -0.134525470337E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.4788925E-02 (-0.1433822E-02) number of electron 1119.9999846 magnetization augmentation part 70.0292734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6217 1.0529 0.1905 free energy = -0.134529830921E+04 energy without entropy= -0.134528180973E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5159480E-02 (-0.1638937E-03) number of electron 1119.9999846 magnetization augmentation part 69.9465282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6070 1.2070 0.4365 0.1774 free energy = -0.134529314973E+04 energy without entropy= -0.134525661498E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.3279162E-03 (-0.9078072E-03) number of electron 1119.9999846 magnetization augmentation part 69.9642565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9034 2.1926 0.9327 0.3151 0.1730 free energy = -0.134529282182E+04 energy without entropy= -0.134525983196E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.4316047E-04 (-0.6355942E-04) number of electron 1119.9999846 magnetization augmentation part 69.9642565 magnetization free energy = -0.134529277866E+04 energy without entropy= -0.134525738708E+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 -40.1475 2 -39.9755 3 -39.8757 4 -39.8757 5 -44.3275 6 -44.3275 7 -42.9829 8 -42.9829 9 -42.9009 10 -42.9167 11 -41.4762 12 -41.4762 13 -39.9396 14 -39.9396 15 -42.8288 16 -42.8288 17 -94.8938 18 -94.8938 19 -94.9091 20 -94.9091 21 -99.5673 22 -99.5673 23 -99.0758 24 -99.0758 25 -96.5399 26 -96.5399 27 -98.3750 28 -98.3750 29 -96.1741 30 -96.1741 31 -98.2314 32 -98.2314 33 -74.7451 34 -74.7451 35 -74.6975 36 -74.6975 37 -74.6520 38 -74.6520 39 -74.7780 40 -74.7780 41 -74.8251 42 -74.8251 43 -74.6234 44 -74.6234 45 -74.0655 46 -74.0655 47 -74.0676 48 -74.0676 49 -76.2045 50 -75.8867 51 -75.8867 52 -76.0767 53 -76.0767 54 -78.6729 55 -78.6729 56 -79.0479 57 -79.0479 58 -78.9867 59 -78.9867 60 -79.1821 61 -79.1821 62 -78.6662 63 -78.6662 64 -78.7128 65 -78.7128 66 -79.4057 67 -79.4057 68 -78.5336 69 -78.5336 70 -79.3541 71 -80.3385 72 -80.3385 73 -79.2959 74 -79.2959 75 -79.3164 76 -79.3164 77 -80.0403 78 -80.0403 79 -79.2464 80 -75.7164 81 -75.7164 82 -77.8584 83 -77.8584 84 -76.0062 85 -76.0062 86 -77.9261 87 -77.9261 88 -75.9706 89 -75.9706 90 -77.9577 91 -77.9577 92 -76.1807 93 -76.1807 94 -78.1186 95 -78.1186 96 -75.7400 97 -75.7400 98 -78.0567 99 -78.0567 100 -75.8459 101 -75.8459 102 -77.9296 103 -77.9296 104 -76.3290 105 -76.3290 106 -77.7333 107 -77.7333 108 -75.6625 109 -75.6625 110 -77.4521 111 -77.4521 112 -76.6466 113 -78.4899 114 -79.0099 115 -78.2218 116 -76.2418 117 -76.4852 118 -77.5437 119 -77.5437 120 -80.2225 121 -80.2225 122 -77.7211 123 -77.7211 124 -76.3101 125 -76.3101 126 -78.1919 127 -78.1919 128 -76.6252 129 -76.6252 130 -78.8208 131 -78.8208 132 -77.1928 133 -77.1928 134 -80.6218 135 -80.6218 136 -77.8059 137 -77.8059 138 -79.6314 139 -77.8061 140 -77.2213 141 -40.0405 142 -40.1896 143 -39.3842 144 -39.3842 145 -39.3147 146 -39.3147 147 -39.6952 148 -39.6952 149 -39.1205 150 -39.1205 151 -43.3002 152 -43.1311 153 -43.3064 154 -43.3064 155 -43.5496 156 -43.5496 157 -43.1044 158 -43.1044 159 -42.8698 160 -42.8698 161 -42.9565 162 -42.9565 163 -43.0825 164 -43.0825 165 -43.5860 166 -43.5860 167 -42.8564 168 -42.8564 169 -43.0748 170 -43.1160 171 -40.5024 172 -41.6005 173 -40.5346 174 -42.4969 175 -42.5855 176 -40.7580 177 -39.8483 178 -40.2963 179 -42.9032 180 -42.5406 181 -40.1910 182 -40.3890 183 -40.8901 184 -40.8901 185 -43.1828 186 -43.1828 187 -40.6248 188 -40.6248 189 -40.9065 190 -40.9065 191 -43.3602 192 -43.3602 193 -41.4836 194 -41.4836 195 -40.0181 196 -40.0181 197 -41.1883 198 -41.1883 199 -39.8770 200 -39.8770 201 -41.8468 202 -41.8468 203 -40.2323 204 -40.2323 205 -42.3018 206 -42.3018 207 -40.4228 208 -40.4228 209 -42.0694 210 -42.0694 211 -40.8111 212 -40.8111 213 -43.8399 214 -43.8399 215 -41.2290 216 -41.2290 217 -40.0062 218 -40.0062 219 -44.0921 220 -44.0921 221 -41.4765 222 -41.4765 223 -42.8907 224 -41.0004 225 -40.9750 226 -43.4775 227 -41.4400 228 -40.9251 229 -41.1381 230 -39.9854 231 -39.8548 232 -39.8548 233 -40.0973 234 -38.1401 235 -37.5423 236 -37.0590 237 -40.5354 238 -37.9937 239 -37.0457 240 -37.0457 241 -40.6130 242 -40.6130 243 -37.6630 244 -37.6630 245 -98.6302 246 -98.3089 247 -98.1355 248 -98.1355 249 -96.1018 250 -98.1087 251 -96.4539 252 -95.6445 253 -97.4354 254 -96.4219 255 -95.5340 256 -95.5340 257 -98.1765 258 -98.1765 259 -95.9115 260 -95.9115 E-fermi : -0.6561 XC(G=0): -5.2828 alpha+bet : -4.4302 Fermi energy: -0.6561229459 k-point 1 : 0.0000 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-0.008662 0.008312 6.42375 14.09855 14.16726 -0.004989 0.008662 0.008312 0.32673 2.14317 1.42054 -0.002850 -0.007701 -0.000772 0.32673 13.91243 1.42054 -0.002850 0.007701 -0.000772 8.91047 9.95782 11.59111 0.003789 0.007607 0.008592 8.91047 6.09778 11.59111 0.003789 -0.007607 0.008592 1.26061 5.96297 16.32319 0.007206 -0.008098 -0.010087 1.26061 10.09263 16.32319 0.007206 0.008098 -0.010087 4.72735 13.86189 9.46241 0.001483 0.001007 -0.010166 4.72735 2.19371 9.46241 0.001483 -0.001007 -0.010166 9.54127 6.41471 17.02416 0.017746 -0.025404 0.006504 9.54127 9.64089 17.02416 0.017746 0.025404 0.006504 6.09075 14.26544 8.85096 0.031225 0.021844 -0.002967 6.09075 1.79016 8.85096 0.031225 -0.021844 -0.002967 6.90874 2.32165 17.25829 0.022866 -0.006254 0.027424 6.90874 13.73395 17.25829 0.022866 0.006254 0.027424 9.44383 9.94342 9.17589 -0.007617 0.009349 -0.006051 9.44383 6.11218 9.17589 -0.007617 -0.009349 -0.006051 5.69482 1.61783 16.54076 0.049400 -0.012045 -0.001146 5.69482 14.43777 16.54076 0.049400 0.012045 -0.001146 1.30974 9.77497 8.69145 0.003162 -0.014185 -0.006068 1.30974 6.28063 8.69145 0.003162 0.014185 -0.006068 9.29427 2.04808 13.89308 -0.006137 0.009019 0.003434 9.29427 14.00752 13.89308 -0.006137 -0.009019 0.003434 7.12583 2.21173 1.69732 0.014727 0.062169 0.023383 7.12583 13.84387 1.69732 0.014727 -0.062169 0.023383 6.19840 10.04980 11.97092 0.004995 0.011924 0.002144 6.19840 6.00580 11.97092 0.004995 -0.011924 0.002144 0.09805 3.21315 14.86936 0.002652 0.000563 0.014212 0.09805 12.84245 14.86936 0.002652 -0.000563 0.014212 6.72847 3.74545 1.37906 0.008794 0.001845 0.020958 6.72847 12.31015 1.37906 0.008794 -0.001845 0.020958 5.99208 11.27047 11.02958 -0.007954 0.010666 -0.018161 5.99208 4.78513 11.02958 -0.007954 -0.010666 -0.018161 5.73079 0.00000 3.78904 -0.008026 0.000000 0.033922 1.21334 0.00000 11.86352 -0.006918 0.000000 -0.000980 4.64841 8.02780 13.79005 0.015102 0.000000 -0.005537 4.40651 0.00000 4.64675 0.011743 0.000000 0.012672 2.65061 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7.44823 8.02780 4.97065 0.019283 0.000000 -0.014233 2.72365 14.13706 3.67849 -0.006989 0.000442 0.004028 2.72365 1.91854 3.67849 -0.006989 -0.000442 0.004028 0.18937 0.00000 13.53238 -0.003662 0.000000 -0.002914 6.47496 0.00000 1.92900 0.003949 0.000000 0.009794 5.63214 8.02780 11.92788 -0.002798 0.000000 -0.002623 6.38016 0.00000 14.94029 0.005731 0.000000 0.008691 0.40035 0.00000 0.95369 0.008705 0.000000 -0.001127 8.96376 8.02780 10.38653 -0.000657 0.000000 -0.004912 1.55288 6.22677 14.07813 -0.013133 -0.003414 -0.014290 1.55288 9.82883 14.07813 -0.013133 0.003414 -0.014290 5.60657 5.90477 1.29194 0.021038 0.010326 -0.001015 5.60657 10.15083 1.29194 0.021038 -0.010326 -0.001015 4.40484 14.25073 11.43070 -0.001267 -0.000312 -0.003284 4.40484 1.80487 11.43070 -0.001267 0.000312 -0.003284 ----------------------------------------------------------------------------------- total drift: -0.090846 0.000000 -0.023853 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0161759558 eV energy without entropy= -1366.9807843796 energy(sigma->0) = -1366.99848017 d Force = 0.2361471E-02[ 0.382E-03, 0.434E-02] d Energy = 0.2528290E-02-0.167E-03 d Force =-0.2202458E+02[-0.220E+02,-0.220E+02] d Ewald =-0.2202458E+02 0.365E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2654049E-02 (-0.4809992E-01) number of electron 1119.9999845 magnetization augmentation part 69.9572405 magnetization free energy = -0.134529547587E+04 energy without entropy= -0.134526096102E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1082749E-02 (-0.1244105E-02) number of electron 1119.9999845 magnetization augmentation part 69.9662709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8468 0.8468 free energy = -0.134529655861E+04 energy without entropy= -0.134526386038E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1069968E-02 (-0.3354768E-03) number of electron 1119.9999845 magnetization augmentation part 69.9165523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5747 0.9940 0.1555 free energy = -0.134529762858E+04 energy without entropy= -0.134525596715E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.1145547E-02 (-0.9503977E-04) number of electron 1119.9999845 magnetization augmentation part 69.9686781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6561 1.1670 0.6715 0.1297 free energy = -0.134529648304E+04 energy without entropy= -0.134526436752E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.2214816E-05 (-0.1276652E-03) number of electron 1119.9999845 magnetization augmentation part 69.9556073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8443 1.9615 0.9597 0.3272 0.1287 free energy = -0.134529648082E+04 energy without entropy= -0.134526165439E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.5521893E-04 (-0.7493446E-04) number of electron 1119.9999845 magnetization augmentation part 69.9556073 magnetization free energy = -0.134529642560E+04 energy without entropy= -0.134526233571E+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 -40.1484 2 -39.9765 3 -39.8773 4 -39.8773 5 -44.3269 6 -44.3269 7 -42.9797 8 -42.9797 9 -42.9022 10 -42.9163 11 -41.4782 12 -41.4782 13 -39.9418 14 -39.9418 15 -42.8295 16 -42.8295 17 -94.9008 18 -94.9008 19 -94.9074 20 -94.9074 21 -99.5661 22 -99.5661 23 -99.0745 24 -99.0745 25 -96.5406 26 -96.5406 27 -98.3753 28 -98.3753 29 -96.1763 30 -96.1763 31 -98.2304 32 -98.2304 33 -74.7429 34 -74.7429 35 -74.7098 36 -74.7098 37 -74.6568 38 -74.6568 39 -74.7827 40 -74.7827 41 -74.8269 42 -74.8269 43 -74.6199 44 -74.6199 45 -74.0698 46 -74.0698 47 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-76.6211 129 -76.6211 130 -78.8201 131 -78.8201 132 -77.1930 133 -77.1930 134 -80.6213 135 -80.6213 136 -77.8078 137 -77.8078 138 -79.6314 139 -77.8065 140 -77.2225 141 -40.0411 142 -40.1875 143 -39.3814 144 -39.3814 145 -39.3167 146 -39.3167 147 -39.7029 148 -39.7029 149 -39.1218 150 -39.1218 151 -43.2982 152 -43.1315 153 -43.3044 154 -43.3044 155 -43.5483 156 -43.5483 157 -43.0993 158 -43.0993 159 -42.8764 160 -42.8764 161 -42.9522 162 -42.9522 163 -43.0815 164 -43.0815 165 -43.5874 166 -43.5874 167 -42.8596 168 -42.8596 169 -43.0689 170 -43.1225 171 -40.5146 172 -41.6058 173 -40.5262 174 -42.4948 175 -42.5906 176 -40.7576 177 -39.8534 178 -40.2945 179 -42.9055 180 -42.5406 181 -40.1923 182 -40.3795 183 -40.8901 184 -40.8901 185 -43.1862 186 -43.1862 187 -40.6290 188 -40.6290 189 -40.9101 190 -40.9101 191 -43.3567 192 -43.3567 193 -41.4879 194 -41.4879 195 -40.0198 196 -40.0198 197 -41.1905 198 -41.1905 199 -39.8812 200 -39.8812 201 -41.8409 202 -41.8409 203 -40.2274 204 -40.2274 205 -42.2988 206 -42.2988 207 -40.4185 208 -40.4185 209 -42.0697 210 -42.0697 211 -40.8121 212 -40.8121 213 -43.8403 214 -43.8403 215 -41.2314 216 -41.2314 217 -40.0056 218 -40.0056 219 -44.0897 220 -44.0897 221 -41.4767 222 -41.4767 223 -42.8967 224 -41.0043 225 -40.9762 226 -43.4818 227 -41.4413 228 -40.9230 229 -41.1376 230 -39.9824 231 -39.8531 232 -39.8531 233 -40.0957 234 -38.1401 235 -37.5444 236 -37.0573 237 -40.5353 238 -37.9954 239 -37.0470 240 -37.0470 241 -40.6113 242 -40.6113 243 -37.6623 244 -37.6623 245 -98.6296 246 -98.3088 247 -98.1335 248 -98.1335 249 -96.1001 250 -98.1065 251 -96.4546 252 -95.6476 253 -97.4349 254 -96.4237 255 -95.5344 256 -95.5344 257 -98.1759 258 -98.1759 259 -95.9112 260 -95.9112 E-fermi : -0.6568 XC(G=0): -5.2833 alpha+bet : -4.4302 Fermi energy: -0.6568498253 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8365 2.00000 2 -33.3251 2.00000 3 -33.3250 2.00000 4 -33.2453 2.00000 5 -32.8103 2.00000 6 -32.7095 2.00000 7 -32.5914 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11.91266 -0.000033 0.007909 0.004802 5.38053 0.00000 4.72906 -0.012765 0.000000 0.002832 1.67753 0.00000 10.97557 -0.003947 0.000000 -0.024083 4.28222 8.02780 14.70482 0.009940 0.000000 0.019749 4.22581 0.00000 19.73315 0.008382 0.000000 -0.033514 5.07702 0.00000 18.42250 0.008328 0.000000 -0.014486 3.20228 5.37775 19.16891 0.007838 0.000685 -0.015773 3.20228 10.67785 19.16891 0.007838 -0.000685 -0.015773 4.68120 6.05217 19.25075 -0.000340 -0.020191 -0.031836 4.68120 10.00343 19.25075 -0.000340 0.020191 -0.031836 8.16033 2.60795 19.21113 0.015559 -0.014447 0.007206 8.16033 13.44765 19.21113 0.015559 0.014447 0.007206 9.59097 1.88061 18.95771 -0.005972 -0.011791 -0.023470 9.59097 14.17499 18.95771 -0.005972 0.011791 -0.023470 1.54360 8.02780 6.03130 0.004086 0.000000 0.010469 0.84142 8.02780 7.43021 0.002877 0.000000 -0.004375 6.90922 10.39246 2.69070 -0.037956 0.003721 0.002429 6.90922 5.66314 2.69070 -0.037956 -0.003721 0.002429 7.73719 9.77574 3.94268 -0.011138 0.004037 0.010052 7.73719 6.27986 3.94268 -0.011138 -0.004037 0.010052 2.57142 13.62769 6.37099 -0.007549 0.007003 0.006467 2.57142 2.42791 6.37099 -0.007549 -0.007003 0.006467 1.22378 14.31957 6.81372 0.025021 -0.014873 0.013188 1.22378 1.73603 6.81372 0.025021 0.014873 0.013188 8.02800 10.49297 7.32400 0.013357 -0.007463 0.001651 8.02800 5.56263 7.32400 0.013357 0.007463 0.001651 6.87505 9.68945 6.61738 -0.019577 -0.007222 0.004486 6.87505 6.36615 6.61738 -0.019577 0.007222 0.004486 0.73800 10.06121 3.90145 -0.005293 -0.003634 -0.002077 0.73800 5.99439 3.90145 -0.005293 0.003634 -0.002077 1.26408 11.20975 4.83811 0.002613 -0.004239 0.007905 1.26408 4.84585 4.83811 0.002613 0.004239 0.007905 2.45389 8.02780 1.61742 -0.002697 0.000000 0.032187 3.75337 8.02780 0.70995 -0.043071 0.000000 0.001120 0.29051 0.00000 16.01286 -0.024704 0.000000 0.010904 5.50797 8.02780 9.82849 -0.000917 0.000000 0.008966 9.13590 0.00000 17.39146 -0.003132 0.000000 0.017610 6.40720 8.02780 8.55610 0.015313 0.000000 -0.006307 6.23557 0.00000 6.27431 0.007351 0.000000 0.015687 1.07795 0.00000 9.61438 -0.006397 0.000000 -0.025681 4.97180 8.02780 16.31158 -0.008896 0.000000 0.021661 9.05938 8.02780 19.85152 0.006878 0.000000 0.007505 5.75296 0.00000 7.75009 0.002851 0.000000 0.005810 1.59425 0.00000 8.12561 -0.024495 0.000000 0.011504 4.45015 8.02780 17.79434 0.003656 0.000000 -0.013040 0.33376 8.02780 18.55407 0.008462 0.000000 0.003507 5.63921 2.49286 12.89657 -0.018805 -0.015870 -0.016147 5.63921 13.56274 12.89657 -0.018805 0.015870 -0.016147 1.32891 2.60049 2.53397 -0.010636 -0.002132 -0.016090 1.32891 13.45511 2.53397 -0.010636 0.002132 -0.016090 0.26931 10.38397 12.79652 -0.000100 -0.010547 -0.000496 0.26931 5.67163 12.79652 -0.000100 0.010547 -0.000496 6.42300 1.95748 14.16761 -0.005181 -0.010357 0.009187 6.42300 14.09812 14.16761 -0.005181 0.010357 0.009187 0.32587 2.14293 1.42063 -0.000718 0.001914 0.005175 0.32587 13.91267 1.42063 -0.000718 -0.001914 0.005175 8.91030 9.95792 11.59067 0.002393 0.002847 0.005784 8.91030 6.09768 11.59067 0.002393 -0.002847 0.005784 1.26061 5.96224 16.32334 0.004254 -0.005195 -0.009313 1.26061 10.09336 16.32334 0.004254 0.005195 -0.009313 4.72780 13.86207 9.46269 -0.006941 -0.000448 -0.000081 4.72780 2.19353 9.46269 -0.006941 0.000448 -0.000081 9.54111 6.41518 17.02390 0.011878 -0.022928 0.002999 9.54111 9.64042 17.02390 0.011878 0.022928 0.002999 6.09075 14.26590 8.85061 0.015368 0.011139 -0.007210 6.09075 1.78970 8.85061 0.015368 -0.011139 -0.007210 6.91127 2.32276 17.26305 0.018471 -0.007856 0.027390 6.91127 13.73284 17.26305 0.018471 0.007856 0.027390 9.44411 9.94298 9.17529 0.000079 0.010767 -0.012558 9.44411 6.11262 9.17529 0.000079 -0.010767 -0.012558 5.70227 1.61685 16.53938 0.047824 -0.011695 -0.000519 5.70227 14.43875 16.53938 0.047824 0.011695 -0.000519 1.31019 9.77463 8.69030 0.001105 -0.012848 -0.005077 1.31019 6.28097 8.69030 0.001105 0.012848 -0.005077 9.29396 2.04836 13.89317 -0.006233 0.004935 0.002898 9.29396 14.00724 13.89317 -0.006233 -0.004935 0.002898 7.12554 2.21247 1.69815 0.013244 0.061218 0.021709 7.12554 13.84313 1.69815 0.013244 -0.061218 0.021709 6.19846 10.04991 11.97076 0.003275 0.007768 0.002699 6.19846 6.00569 11.97076 0.003275 -0.007768 0.002699 0.09805 3.21342 14.86943 -0.001514 -0.000674 0.007922 0.09805 12.84218 14.86943 -0.001514 0.000674 0.007922 6.72848 3.74648 1.37914 0.012410 -0.004845 0.026709 6.72848 12.30912 1.37914 0.012410 0.004845 0.026709 5.99168 11.27029 11.02926 -0.006601 0.010029 -0.012737 5.99168 4.78531 11.02926 -0.006601 -0.010029 -0.012737 5.72977 0.00000 3.78985 -0.007293 0.000000 0.014450 1.21292 0.00000 11.86290 -0.012219 0.000000 0.010035 4.64903 8.02780 13.79026 0.015032 0.000000 -0.005452 4.40531 0.00000 4.64778 -0.001552 0.000000 0.005613 2.64999 0.00000 11.10496 0.008344 0.000000 0.003655 3.30458 8.02780 14.63251 -0.007718 0.000000 -0.003771 8.00412 8.02780 1.54002 -0.006885 0.000000 -0.003165 4.47345 8.02780 4.05177 0.012200 0.000000 -0.007105 5.54088 13.14382 4.34712 0.001142 -0.003830 0.006072 5.54088 2.91178 4.34712 0.001142 0.003830 0.006072 -0.00272 0.00000 4.06645 0.007098 0.000000 0.000018 7.08295 0.00000 11.85297 -0.009377 0.000000 0.011096 8.43199 8.02780 14.25543 -0.002860 0.000000 -0.008108 3.37271 0.00000 14.13631 0.008301 0.000000 -0.010075 3.41081 0.00000 1.24964 -0.014121 0.000000 0.010379 2.37791 8.02780 11.68327 0.005662 0.000000 0.010852 4.42852 4.99371 14.24230 0.008494 0.000822 -0.000769 4.42852 11.06189 14.24230 0.008494 -0.000822 -0.000769 2.76023 5.02855 2.00589 -0.002174 0.004500 0.007845 2.76023 11.02705 2.00589 -0.002174 -0.004500 0.007845 1.63872 12.85803 12.02906 -0.010634 0.002555 0.004344 1.63872 3.19757 12.02906 -0.010634 -0.002555 0.004344 1.23141 8.02780 3.35097 -0.010090 0.000000 0.017153 7.44853 8.02780 4.97095 0.019998 0.000000 -0.015220 2.72313 14.13691 3.67875 -0.006368 0.000826 0.003452 2.72313 1.91869 3.67875 -0.006368 -0.000826 0.003452 0.18886 0.00000 13.53198 -0.004765 0.000000 -0.003699 6.47453 0.00000 1.93000 0.005201 0.000000 0.008077 5.63214 8.02780 11.92745 -0.003362 0.000000 -0.001919 6.37991 0.00000 14.94126 0.004885 0.000000 0.008837 0.39978 0.00000 0.95308 0.009174 0.000000 0.000391 8.96377 8.02780 10.38496 -0.001368 0.000000 -0.005021 1.55273 6.22694 14.07780 -0.013428 -0.003555 -0.015603 1.55273 9.82866 14.07780 -0.013428 0.003555 -0.015603 5.60612 5.90533 1.29194 0.022708 0.009560 0.000063 5.60612 10.15027 1.29194 0.022708 -0.009560 0.000063 4.40441 14.25079 11.43063 -0.001694 0.000143 -0.003023 4.40441 1.80481 11.43063 -0.001694 -0.000143 -0.003023 ----------------------------------------------------------------------------------- total drift: -0.005878 0.000000 -0.098359 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0194618942 eV energy without entropy= -1366.9853719995 energy(sigma->0) = -1367.00241695 d Force = 0.3332305E-02[ 0.268E-02, 0.398E-02] d Energy = 0.3285938E-02 0.464E-04 d Force =-0.1036691E+02[-0.104E+02,-0.104E+02] d Ewald =-0.1036691E+02 0.106E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003286 1 .order -0.003332 -0.003984 -0.002680 (g-gl).g = 0.175E-01 g.g = 0.184E-01 gl.gl = 0.148E-01 g(Force) = 0.184E-01 g(Stress)= 0.000E+00 ortho = 0.870E-03 gamma = 1.18478 trial = 0.20500 opt step = 0.62647 (harmonic = 0.62647) maximal distance =0.02274509 next E = -1367.022264 (d E = -0.00609) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4233628E-03 (-0.2027813E+00) number of electron 1119.9999847 magnetization augmentation part 69.9528452 magnetization free energy = -0.134529605746E+04 energy without entropy= -0.134526058978E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5292298E-02 (-0.5204318E-02) number of electron 1119.9999847 magnetization augmentation part 69.9954614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6421 0.6421 free energy = -0.134530134976E+04 energy without entropy= -0.134527503238E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.8322702E-02 (-0.8474050E-03) number of electron 1119.9999847 magnetization augmentation part 69.8309737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5673 1.0036 0.1311 free energy = -0.134530967246E+04 energy without entropy= -0.134525899046E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.9753342E-02 (-0.4038838E-03) number of electron 1119.9999847 magnetization augmentation part 69.9743658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8635 1.5417 0.9257 0.1230 free energy = -0.134529991912E+04 energy without entropy= -0.134526907339E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.1785538E-03 (-0.2465440E-03) number of electron 1119.9999847 magnetization augmentation part 69.9531054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8685 1.9712 0.9748 0.1226 0.4052 free energy = -0.134530009767E+04 energy without entropy= -0.134526468390E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.1264107E-03 (-0.3038403E-03) number of electron 1119.9999847 magnetization augmentation part 69.9580589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8865 2.1226 0.9269 0.9269 0.1227 0.3333 free energy = -0.134529997126E+04 energy without entropy= -0.134526545968E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.3152812E-04 (-0.3911776E-04) number of electron 1119.9999847 magnetization augmentation part 69.9580589 magnetization free energy = -0.134529993973E+04 energy without entropy= -0.134526580340E+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 -40.1486 2 -39.9791 3 -39.8798 4 -39.8798 5 -44.3275 6 -44.3275 7 -42.9738 8 -42.9738 9 -42.9057 10 -42.9176 11 -41.4815 12 -41.4815 13 -39.9454 14 -39.9454 15 -42.8325 16 -42.8325 17 -94.9053 18 -94.9053 19 -94.9072 20 -94.9072 21 -99.5655 22 -99.5655 23 -99.0716 24 -99.0716 25 -96.5432 26 -96.5432 27 -98.3765 28 -98.3765 29 -96.1781 30 -96.1781 31 -98.2286 32 -98.2286 33 -74.7400 34 -74.7400 35 -74.7261 36 -74.7261 37 -74.6539 38 -74.6539 39 -74.7892 40 -74.7892 41 -74.8338 42 -74.8338 43 -74.6146 44 -74.6146 45 -74.0662 46 -74.0662 47 -74.0654 48 -74.0654 49 -76.2008 50 -75.8825 51 -75.8825 52 -76.0817 53 -76.0817 54 -78.6683 55 -78.6683 56 -79.0507 57 -79.0507 58 -78.9812 59 -78.9812 60 -79.1833 61 -79.1833 62 -78.6679 63 -78.6679 64 -78.6907 65 -78.6907 66 -79.3988 67 -79.3988 68 -78.5359 69 -78.5359 70 -79.3518 71 -80.3384 72 -80.3384 73 -79.2950 74 -79.2950 75 -79.3158 76 -79.3158 77 -80.0434 78 -80.0434 79 -79.2463 80 -75.7106 81 -75.7106 82 -77.8462 83 -77.8462 84 -76.0076 85 -76.0076 86 -77.9304 87 -77.9304 88 -75.9694 89 -75.9694 90 -77.9588 91 -77.9588 92 -76.1924 93 -76.1924 94 -78.1130 95 -78.1130 96 -75.7466 97 -75.7466 98 -78.0714 99 -78.0714 100 -75.8515 101 -75.8515 102 -77.9332 103 -77.9332 104 -76.3348 105 -76.3348 106 -77.7410 107 -77.7410 108 -75.6633 109 -75.6633 110 -77.4352 111 -77.4352 112 -76.6566 113 -78.4952 114 -79.0181 115 -78.2212 116 -76.2414 117 -76.4824 118 -77.5463 119 -77.5463 120 -80.2238 121 -80.2238 122 -77.7286 123 -77.7286 124 -76.3151 125 -76.3151 126 -78.1892 127 -78.1892 128 -76.6129 129 -76.6129 130 -78.8195 131 -78.8195 132 -77.1937 133 -77.1937 134 -80.6221 135 -80.6221 136 -77.8102 137 -77.8102 138 -79.6310 139 -77.8077 140 -77.2225 141 -40.0440 142 -40.1834 143 -39.3739 144 -39.3739 145 -39.3199 146 -39.3199 147 -39.7196 148 -39.7196 149 -39.1249 150 -39.1249 151 -43.2957 152 -43.1344 153 -43.3021 154 -43.3021 155 -43.5476 156 -43.5476 157 -43.0900 158 -43.0900 159 -42.8920 160 -42.8920 161 -42.9451 162 -42.9451 163 -43.0820 164 -43.0820 165 -43.5921 166 -43.5921 167 -42.8684 168 -42.8684 169 -43.0569 170 -43.1399 171 -40.5440 172 -41.6179 173 -40.5092 174 -42.4916 175 -42.6021 176 -40.7575 177 -39.8625 178 -40.2885 179 -42.9098 180 -42.5419 181 -40.1927 182 -40.3569 183 -40.8887 184 -40.8887 185 -43.1960 186 -43.1960 187 -40.6372 188 -40.6372 189 -40.9166 190 -40.9166 191 -43.3511 192 -43.3511 193 -41.4962 194 -41.4962 195 -40.0220 196 -40.0220 197 -41.1953 198 -41.1953 199 -39.8885 200 -39.8885 201 -41.8295 202 -41.8295 203 -40.2144 204 -40.2144 205 -42.2932 206 -42.2932 207 -40.4097 208 -40.4097 209 -42.0709 210 -42.0709 211 -40.8143 212 -40.8143 213 -43.8444 214 -43.8444 215 -41.2362 216 -41.2362 217 -40.0040 218 -40.0040 219 -44.0863 220 -44.0863 221 -41.4760 222 -41.4760 223 -42.9097 224 -41.0118 225 -40.9764 226 -43.4902 227 -41.4436 228 -40.9161 229 -41.1380 230 -39.9800 231 -39.8510 232 -39.8510 233 -40.0941 234 -38.1403 235 -37.5471 236 -37.0540 237 -40.5363 238 -37.9969 239 -37.0475 240 -37.0475 241 -40.6106 242 -40.6106 243 -37.6596 244 -37.6596 245 -98.6303 246 -98.3109 247 -98.1312 248 -98.1312 249 -96.0966 250 -98.1036 251 -96.4549 252 -95.6543 253 -97.4355 254 -96.4271 255 -95.5333 256 -95.5333 257 -98.1765 258 -98.1765 259 -95.9099 260 -95.9099 E-fermi : -0.6563 XC(G=0): -5.2836 alpha+bet : -4.4302 Fermi energy: -0.6562764305 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8371 2.00000 2 -33.3244 2.00000 3 -33.3243 2.00000 4 -33.2461 2.00000 5 -32.8087 2.00000 6 -32.7073 2.00000 7 -32.5894 2.00000 8 -32.5891 2.00000 9 -30.8578 2.00000 10 -30.7276 2.00000 11 -30.3856 2.00000 12 -30.3856 2.00000 13 -30.2724 2.00000 14 -29.7933 2.00000 15 -29.7819 2.00000 16 -29.7818 2.00000 17 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1.26061 5.96076 16.32365 -0.001683 0.001110 -0.008201 1.26061 10.09484 16.32365 -0.001683 -0.001110 -0.008201 4.72873 13.86244 9.46325 -0.024174 -0.003564 0.020104 4.72873 2.19316 9.46325 -0.024174 0.003564 0.020104 9.54077 6.41616 17.02335 0.000373 -0.017854 -0.004767 9.54077 9.63944 17.02335 0.000373 0.017854 -0.004767 6.09076 14.26683 8.84989 -0.016778 -0.011215 -0.016561 6.09076 1.78877 8.84989 -0.016778 0.011215 -0.016561 6.91646 2.32505 17.27282 0.004226 -0.011719 0.025824 6.91646 13.73055 17.27282 0.004226 0.011719 0.025824 9.44468 9.94206 9.17405 0.016412 0.013508 -0.026430 9.44468 6.11354 9.17405 0.016412 -0.013508 -0.026430 5.71757 1.61485 16.53654 0.045985 -0.007399 0.004675 5.71757 14.44075 16.53654 0.045985 0.007399 0.004675 1.31111 9.77394 8.68792 -0.002616 -0.010085 -0.003546 1.31111 6.28166 8.68792 -0.002616 0.010085 -0.003546 9.29332 2.04892 13.89335 -0.006031 -0.003344 0.000957 9.29332 14.00668 13.89335 -0.006031 0.003344 0.000957 7.12495 2.21399 1.69984 0.008958 0.055839 0.015507 7.12495 13.84161 1.69984 0.008958 -0.055839 0.015507 6.19857 10.05015 11.97041 0.000018 -0.001071 0.003183 6.19857 6.00545 11.97041 0.000018 0.001071 0.003183 0.09804 3.21398 14.86959 -0.010061 -0.002998 -0.006195 0.09804 12.84162 14.86959 -0.010061 0.002998 -0.006195 6.72849 3.74859 1.37931 0.016652 -0.016951 0.033695 6.72849 12.30701 1.37931 0.016652 0.016951 0.033695 5.99088 11.26993 11.02861 -0.004766 0.009440 -0.003746 5.99088 4.78567 11.02861 -0.004766 -0.009440 -0.003746 5.72768 0.00000 3.79153 -0.005452 0.000000 -0.027742 1.21205 0.00000 11.86161 -0.022806 0.000000 0.031766 4.65032 8.02780 13.79070 0.015457 0.000000 -0.006004 4.40285 0.00000 4.64990 -0.030716 0.000000 -0.009154 2.64872 0.00000 11.10388 0.014748 0.000000 0.006261 3.30499 8.02780 14.63155 0.017338 0.000000 0.000413 8.00205 8.02780 1.53929 0.002769 0.000000 -0.004017 4.47478 8.02780 4.05298 0.014742 0.000000 -0.011798 5.54042 13.14448 4.34870 0.002272 -0.001767 0.002667 5.54042 2.91112 4.34870 0.002272 0.001767 0.002667 -0.00267 0.00000 4.06617 0.005980 0.000000 -0.001747 7.08103 0.00000 11.85385 -0.001849 0.000000 0.008557 8.43077 8.02780 14.25498 0.000650 0.000000 -0.011683 3.37141 0.00000 14.13733 0.010243 0.000000 -0.015664 3.41117 0.00000 1.24971 -0.016400 0.000000 0.011432 2.37797 8.02780 11.68247 0.006683 0.000000 0.011052 4.42819 4.99425 14.24254 0.007435 0.000172 -0.000623 4.42819 11.06135 14.24254 0.007435 -0.000172 -0.000623 2.75974 5.02905 2.00704 -0.003652 0.002577 0.005301 2.75974 11.02655 2.00704 -0.003652 -0.002577 0.005301 1.63841 12.85824 12.02907 -0.008950 0.001793 0.004093 1.63841 3.19736 12.02907 -0.008950 -0.001793 0.004093 1.23098 8.02780 3.35277 -0.008901 0.000000 0.014877 7.44914 8.02780 4.97156 0.020889 0.000000 -0.016013 2.72206 14.13659 3.67928 -0.004918 0.001785 0.002882 2.72206 1.91901 3.67928 -0.004918 -0.001785 0.002882 0.18779 0.00000 13.53116 -0.005320 0.000000 -0.001291 6.47363 0.00000 1.93205 0.008173 0.000000 0.005216 5.63212 8.02780 11.92658 -0.002647 0.000000 0.000398 6.37940 0.00000 14.94327 0.004838 0.000000 0.005584 0.39861 0.00000 0.95182 0.011109 0.000000 0.002360 8.96379 8.02780 10.38174 -0.002685 0.000000 -0.003147 1.55241 6.22728 14.07712 -0.013656 -0.004020 -0.014127 1.55241 9.82832 14.07712 -0.013656 0.004020 -0.014127 5.60518 5.90648 1.29195 0.024907 0.008021 0.000445 5.60518 10.14912 1.29195 0.024907 -0.008021 0.000445 4.40353 14.25092 11.43048 -0.000541 0.001747 -0.000896 4.40353 1.80468 11.43048 -0.000541 -0.001747 -0.000896 ----------------------------------------------------------------------------------- total drift: 0.063155 0.000000 -0.022546 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0222555025 eV energy without entropy= -1366.9881191665 energy(sigma->0) = -1367.00518733 d Force = 0.2746921E-02[-0.170E-04, 0.551E-02] d Energy = 0.2793608E-02-0.467E-04 d Force =-0.2128962E+02[-0.213E+02,-0.213E+02] d Ewald =-0.2128963E+02 0.561E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1985719E-02 (-0.8552983E-01) number of electron 1119.9999847 magnetization augmentation part 69.9646798 magnetization free energy = -0.134530195698E+04 energy without entropy= -0.134526868383E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2450476E-02 (-0.2082621E-02) number of electron 1119.9999847 magnetization augmentation part 69.9284984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5243 0.5243 free energy = -0.134530440745E+04 energy without entropy= -0.134526459101E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.2831695E-02 (-0.4150991E-03) number of electron 1119.9999847 magnetization augmentation part 70.0218079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6014 1.0431 0.1597 free energy = -0.134530723915E+04 energy without entropy= -0.134528801300E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.3596703E-02 (-0.7604517E-04) number of electron 1119.9999847 magnetization augmentation part 69.9639746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7124 1.2251 0.7477 0.1646 free energy = -0.134530364245E+04 energy without entropy= -0.134527029172E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.9077351E-04 (-0.3801662E-03) number of electron 1119.9999847 magnetization augmentation part 69.9620181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8685 1.9945 0.9886 0.1650 0.3260 free energy = -0.134530373322E+04 energy without entropy= -0.134527002193E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.1072288E-03 (-0.8929144E-04) number of electron 1119.9999847 magnetization augmentation part 69.9551759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9437 2.3214 0.9415 0.9415 0.1645 0.3498 free energy = -0.134530362599E+04 energy without entropy= -0.134526853425E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1549156E-04 (-0.1112481E-04) number of electron 1119.9999847 magnetization augmentation part 69.9551759 magnetization free energy = -0.134530361050E+04 energy without entropy= -0.134526952435E+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 -40.1385 2 -39.9818 3 -39.8804 4 -39.8804 5 -44.3295 6 -44.3295 7 -42.9746 8 -42.9746 9 -42.9062 10 -42.9120 11 -41.4807 12 -41.4807 13 -39.9464 14 -39.9464 15 -42.8295 16 -42.8295 17 -94.9023 18 -94.9023 19 -94.9088 20 -94.9088 21 -99.5658 22 -99.5658 23 -99.0720 24 -99.0720 25 -96.5404 26 -96.5404 27 -98.3767 28 -98.3767 29 -96.1797 30 -96.1797 31 -98.2268 32 -98.2268 33 -74.7435 34 -74.7435 35 -74.7212 36 -74.7212 37 -74.6511 38 -74.6511 39 -74.7741 40 -74.7741 41 -74.8387 42 -74.8387 43 -74.6180 44 -74.6180 45 -74.0724 46 -74.0724 47 -74.0624 48 -74.0624 49 -76.2011 50 -75.8778 51 -75.8778 52 -76.0825 53 -76.0825 54 -78.6580 55 -78.6580 56 -79.0541 57 -79.0541 58 -78.9737 59 -78.9737 60 -79.1897 61 -79.1897 62 -78.6631 63 -78.6631 64 -78.6937 65 -78.6937 66 -79.3979 67 -79.3979 68 -78.5449 69 -78.5449 70 -79.3515 71 -80.3384 72 -80.3384 73 -79.2977 74 -79.2977 75 -79.3146 76 -79.3146 77 -80.0454 78 -80.0454 79 -79.2491 80 -75.7128 81 -75.7128 82 -77.8441 83 -77.8441 84 -76.0020 85 -76.0020 86 -77.9337 87 -77.9337 88 -75.9710 89 -75.9710 90 -77.9653 91 -77.9653 92 -76.1899 93 -76.1899 94 -78.1061 95 -78.1061 96 -75.7474 97 -75.7474 98 -78.0684 99 -78.0684 100 -75.8509 101 -75.8509 102 -77.9296 103 -77.9296 104 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-40.1902 182 -40.3616 183 -40.8829 184 -40.8829 185 -43.2012 186 -43.2012 187 -40.6369 188 -40.6369 189 -40.9144 190 -40.9144 191 -43.3558 192 -43.3558 193 -41.4987 194 -41.4987 195 -40.0182 196 -40.0182 197 -41.1885 198 -41.1885 199 -39.8895 200 -39.8895 201 -41.8283 202 -41.8283 203 -40.2068 204 -40.2068 205 -42.2967 206 -42.2967 207 -40.4027 208 -40.4027 209 -42.0685 210 -42.0685 211 -40.8129 212 -40.8129 213 -43.8615 214 -43.8615 215 -41.2377 216 -41.2377 217 -40.0038 218 -40.0038 219 -44.0960 220 -44.0960 221 -41.4731 222 -41.4731 223 -42.9060 224 -41.0041 225 -40.9736 226 -43.4873 227 -41.4413 228 -40.9165 229 -41.1387 230 -39.9797 231 -39.8494 232 -39.8494 233 -40.0955 234 -38.1392 235 -37.5463 236 -37.0525 237 -40.5378 238 -37.9974 239 -37.0487 240 -37.0487 241 -40.6126 242 -40.6126 243 -37.6591 244 -37.6591 245 -98.6314 246 -98.3124 247 -98.1320 248 -98.1320 249 -96.0976 250 -98.1024 251 -96.4559 252 -95.6594 253 -97.4356 254 -96.4276 255 -95.5328 256 -95.5328 257 -98.1790 258 -98.1790 259 -95.9109 260 -95.9109 E-fermi : -0.6568 XC(G=0): -5.2837 alpha+bet : -4.4302 Fermi energy: -0.6568017051 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8378 2.00000 2 -33.3264 2.00000 3 -33.3263 2.00000 4 -33.2476 2.00000 5 -32.8101 2.00000 6 -32.7072 2.00000 7 -32.5878 2.00000 8 -32.5875 2.00000 9 -30.8567 2.00000 10 -30.7281 2.00000 11 -30.3851 2.00000 12 -30.3851 2.00000 13 -30.2717 2.00000 14 -29.7919 2.00000 15 -29.7830 2.00000 16 -29.7829 2.00000 17 -27.9993 2.00000 18 -27.9922 2.00000 19 -27.4253 2.00000 20 -27.4198 2.00000 21 -26.7575 2.00000 22 -26.7519 2.00000 23 -26.6354 2.00000 24 -26.6299 2.00000 25 -25.1861 2.00000 26 -25.1851 2.00000 27 -24.9276 2.00000 28 -24.9211 2.00000 29 -24.8654 2.00000 30 -24.8616 2.00000 31 -24.7726 2.00000 32 -24.7706 2.00000 33 -24.6005 2.00000 34 -24.5975 2.00000 35 -24.5326 2.00000 36 -24.5271 2.00000 37 -24.3069 2.00000 38 -24.1276 2.00000 39 -24.1002 2.00000 40 -24.0980 2.00000 41 -24.0065 2.00000 42 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0.028525 9.59711 1.87974 18.95171 0.002207 -0.016499 0.010920 9.59711 14.17586 18.95171 0.002207 0.016499 0.010920 1.54420 8.02780 6.03049 0.008203 0.000000 0.003591 0.84115 8.02780 7.42786 -0.008539 0.000000 0.005614 6.90905 10.39013 2.68980 -0.018256 0.008871 0.014715 6.90905 5.66547 2.68980 -0.018256 -0.008871 0.014715 7.73892 9.77288 3.94080 -0.010889 0.009748 0.009655 7.73892 6.28272 3.94080 -0.010889 -0.009748 0.009655 2.57038 13.62864 6.36963 -0.004620 0.002314 0.004428 2.57038 2.42696 6.36963 -0.004620 -0.002314 0.004428 1.22383 14.31924 6.81339 -0.017977 0.016369 -0.005718 1.22383 1.73636 6.81339 -0.017977 -0.016369 -0.005718 8.02867 10.48933 7.32715 -0.015372 -0.014340 -0.002854 8.02867 5.56627 7.32715 -0.015372 0.014340 -0.002854 6.87512 9.68606 6.61933 -0.017177 0.002516 0.010238 6.87512 6.36954 6.61933 -0.017177 -0.002516 0.010238 0.73703 10.05955 3.90239 -0.007523 -0.025328 -0.004859 0.73703 5.99605 3.90239 -0.007523 0.025328 -0.004859 1.26260 11.20805 4.83797 0.014125 0.001252 0.028192 1.26260 4.84755 4.83797 0.014125 -0.001252 0.028192 2.45349 8.02780 1.62178 0.000688 0.000000 -0.011613 3.74881 8.02780 0.71119 0.036863 0.000000 -0.005853 0.28438 0.00000 16.01492 -0.029892 0.000000 -0.020437 5.50795 8.02780 9.82641 0.002645 0.000000 0.016421 9.13201 0.00000 17.39554 0.037823 0.000000 -0.007811 6.40974 8.02780 8.55599 -0.010218 0.000000 -0.000797 6.23342 0.00000 6.27563 -0.002778 0.000000 -0.017162 1.07614 0.00000 9.61320 0.002220 0.000000 -0.007272 4.97220 8.02780 16.31230 -0.021776 0.000000 -0.012098 9.06010 8.02780 19.85301 0.009808 0.000000 -0.031183 5.75243 0.00000 7.75136 0.001212 0.000000 0.003516 1.59294 0.00000 8.12520 -0.004817 0.000000 -0.000280 4.45020 8.02780 17.79434 -0.002714 0.000000 -0.008862 0.33401 8.02780 18.55270 -0.038495 0.000000 0.029331 5.63681 2.49184 12.89582 -0.004320 -0.010047 -0.003876 5.63681 13.56376 12.89582 -0.004320 0.010047 -0.003876 1.32630 2.59868 2.53293 0.017040 -0.006751 0.008751 1.32630 13.45692 2.53293 0.017040 0.006751 0.008751 0.26895 10.38378 12.79455 0.009981 -0.017308 0.009609 0.26895 5.67182 12.79455 0.009981 0.017308 0.009609 6.42045 1.95877 14.16887 -0.005346 -0.000163 0.000247 6.42045 14.09683 14.16887 -0.005346 0.000163 0.000247 0.32307 2.14239 1.42111 -0.000282 0.012877 0.007733 0.32307 13.91321 1.42111 -0.000282 -0.012877 0.007733 8.90973 9.95818 11.58919 -0.001202 -0.011079 -0.003662 8.90973 6.09742 11.58919 -0.001202 0.011079 -0.003662 1.26058 5.95987 16.32374 -0.009163 0.004945 0.002867 1.26058 10.09573 16.32374 -0.009163 -0.004945 0.002867 4.72901 13.86262 9.46384 -0.016062 -0.004750 0.007006 4.72901 2.19298 9.46384 -0.016062 0.004750 0.007006 9.54056 6.41654 17.02296 -0.008275 -0.014100 -0.008360 9.54056 9.63906 17.02296 -0.008275 0.014100 -0.008360 6.09056 14.26726 8.84925 -0.006123 -0.009117 -0.012471 6.09056 1.78834 8.84925 -0.006123 0.009117 -0.012471 6.91968 2.32631 17.27908 0.005246 -0.011073 0.026386 6.91968 13.72929 17.27908 0.005246 0.011073 0.026386 9.44522 9.94167 9.17298 0.010430 0.009088 -0.016171 9.44522 6.11393 9.17298 0.010430 -0.009088 -0.016171 5.72745 1.61354 16.53487 0.044978 -0.003671 0.009280 5.72745 14.44206 16.53487 0.044978 0.003671 0.009280 1.31164 9.77340 8.68644 -0.008084 -0.004781 -0.003148 1.31164 6.28220 8.68644 -0.008084 0.004781 -0.003148 9.29285 2.04922 13.89348 -0.006107 0.002797 0.000633 9.29285 14.00638 13.89348 -0.006107 -0.002797 0.000633 7.12470 2.21559 1.70106 -0.000469 0.015240 -0.000532 7.12470 13.84001 1.70106 -0.000469 -0.015240 -0.000532 6.19865 10.05028 11.97024 -0.001150 -0.004917 0.002668 6.19865 6.00532 11.97024 -0.001150 0.004917 0.002668 0.09792 3.21429 14.86961 -0.010926 -0.001538 -0.005752 0.09792 12.84131 14.86961 -0.010926 0.001538 -0.005752 6.72869 3.74968 1.37982 0.002983 -0.009024 0.019492 6.72869 12.30592 1.37982 0.002983 0.009024 0.019492 5.99033 11.26982 11.02817 -0.002047 0.007137 0.003685 5.99033 4.78578 11.02817 -0.002047 -0.007137 0.003685 5.72634 0.00000 3.79222 -0.011115 0.000000 -0.021108 1.21125 0.00000 11.86121 -0.013404 0.000000 0.012908 4.65129 8.02780 13.79089 0.010654 0.000000 0.004994 4.40098 0.00000 4.65108 -0.020836 0.000000 -0.011661 2.64812 0.00000 11.10330 0.012971 0.000000 0.005357 3.30545 8.02780 14.63096 0.015133 0.000000 0.001455 8.00082 8.02780 1.53880 0.005104 0.000000 -0.006324 4.47577 8.02780 4.05357 0.016519 0.000000 -0.011802 5.54017 13.14486 4.34970 0.002472 -0.000074 0.004619 5.54017 2.91074 4.34970 0.002472 0.000074 0.004619 -0.00257 0.00000 4.06597 0.003984 0.000000 -0.003371 7.07984 0.00000 11.85448 0.004010 0.000000 0.006968 8.43003 8.02780 14.25457 -0.000195 0.000000 -0.012280 3.37075 0.00000 14.13776 0.009597 0.000000 -0.016248 3.41119 0.00000 1.24989 -0.016964 0.000000 0.012010 2.37809 8.02780 11.68211 0.006102 0.000000 0.009586 4.42808 4.99458 14.24268 0.007899 0.000945 0.000732 4.42808 11.06102 14.24268 0.007899 -0.000945 0.000732 2.75939 5.02939 2.00780 -0.001997 0.002604 0.004157 2.75939 11.02621 2.00780 -0.001997 -0.002604 0.004157 1.63812 12.85839 12.02913 -0.009914 0.002189 0.004244 1.63812 3.19721 12.02913 -0.009914 -0.002189 0.004244 1.23061 8.02780 3.35404 -0.007564 0.000000 0.014477 7.44976 8.02780 4.97175 0.021421 0.000000 -0.015603 2.72136 14.13643 3.67963 -0.004490 0.001604 0.002013 2.72136 1.91917 3.67963 -0.004490 -0.001604 0.002013 0.18708 0.00000 13.53065 -0.004906 0.000000 -0.000685 6.47318 0.00000 1.93336 0.008224 0.000000 0.006707 5.63208 8.02780 11.92605 -0.002187 0.000000 -0.000075 6.37914 0.00000 14.94456 0.005396 0.000000 0.004407 0.39803 0.00000 0.95108 0.012190 0.000000 0.003121 8.96377 8.02780 10.37974 -0.003208 0.000000 -0.004080 1.55205 6.22744 14.07654 -0.013052 -0.004254 -0.014216 1.55205 9.82816 14.07654 -0.013052 0.004254 -0.014216 5.60491 5.90727 1.29197 0.024521 0.007263 0.000775 5.60491 10.14833 1.29197 0.024521 -0.007263 0.000775 4.40299 14.25103 11.43039 -0.000678 0.001790 -0.001059 4.40299 1.80457 11.43039 -0.000678 -0.001790 -0.001059 ----------------------------------------------------------------------------------- total drift: 0.014971 0.000000 0.000835 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0253889199 eV energy without entropy= -1366.9913027729 energy(sigma->0) = -1367.00834585 d Force = 0.3133121E-02[ 0.202E-02, 0.425E-02] d Energy = 0.3133417E-02-0.296E-06 d Force =-0.1330899E+02[-0.133E+02,-0.133E+02] d Ewald =-0.1330900E+02 0.216E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003133 1 .order -0.003133 -0.004245 -0.002021 (g-gl).g = 0.190E-01 g.g = 0.171E-01 gl.gl = 0.184E-01 g(Force) = 0.171E-01 g(Stress)= 0.000E+00 ortho =-0.404E-04 gamma = 1.03414 trial = 0.24844 opt step = 0.47411 (harmonic = 0.47411) maximal distance =0.01885297 next E = -1367.026306 (d E = -0.00405) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1174869E-04 (-0.7053946E-01) number of electron 1119.9999847 magnetization augmentation part 69.9649781 magnetization free energy = -0.134530361424E+04 energy without entropy= -0.134527031353E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2019486E-02 (-0.1718864E-02) number of electron 1119.9999846 magnetization augmentation part 69.9319543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5411 0.5411 free energy = -0.134530563373E+04 energy without entropy= -0.134526629641E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.2590471E-02 (-0.3312160E-03) number of electron 1119.9999847 magnetization augmentation part 70.0198226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6125 1.0662 0.1588 free energy = -0.134530822420E+04 energy without entropy= -0.134528829505E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.3233730E-02 (-0.6612675E-04) number of electron 1119.9999847 magnetization augmentation part 69.9645828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7318 1.2824 0.7490 0.1638 free energy = -0.134530499047E+04 energy without entropy= -0.134527165493E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.8711327E-04 (-0.3127272E-03) number of electron 1119.9999847 magnetization augmentation part 69.9624255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8650 1.9841 0.9851 0.1641 0.3267 free energy = -0.134530507758E+04 energy without entropy= -0.134527135187E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.9612752E-04 (-0.8161649E-04) number of electron 1119.9999847 magnetization augmentation part 69.9624255 magnetization free energy = -0.134530498145E+04 energy without entropy= -0.134527008528E+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 -40.1289 2 -39.9837 3 -39.8802 4 -39.8802 5 -44.3319 6 -44.3319 7 -42.9755 8 -42.9755 9 -42.9064 10 -42.9071 11 -41.4792 12 -41.4792 13 -39.9461 14 -39.9461 15 -42.8269 16 -42.8269 17 -94.8991 18 -94.8991 19 -94.9094 20 -94.9094 21 -99.5664 22 -99.5664 23 -99.0729 24 -99.0729 25 -96.5372 26 -96.5372 27 -98.3765 28 -98.3765 29 -96.1808 30 -96.1808 31 -98.2254 32 -98.2254 33 -74.7468 34 -74.7468 35 -74.7146 36 -74.7146 37 -74.6440 38 -74.6440 39 -74.7607 40 -74.7607 41 -74.8447 42 -74.8447 43 -74.6216 44 -74.6216 45 -74.0747 46 -74.0747 47 -74.0584 48 -74.0584 49 -76.2006 50 -75.8726 51 -75.8726 52 -76.0828 53 -76.0828 54 -78.6497 55 -78.6497 56 -79.0574 57 -79.0574 58 -78.9675 59 -78.9675 60 -79.1954 61 -79.1954 62 -78.6588 63 -78.6588 64 -78.6968 65 -78.6968 66 -79.3976 67 -79.3976 68 -78.5530 69 -78.5530 70 -79.3514 71 -80.3392 72 -80.3392 73 -79.3003 74 -79.3003 75 -79.3134 76 -79.3134 77 -80.0478 78 -80.0478 79 -79.2523 80 -75.7148 81 -75.7148 82 -77.8424 83 -77.8424 84 -75.9971 85 -75.9971 86 -77.9362 87 -77.9362 88 -75.9718 89 -75.9718 90 -77.9707 91 -77.9707 92 -76.1855 93 -76.1855 94 -78.1002 95 -78.1002 96 -75.7474 97 -75.7474 98 -78.0658 99 -78.0658 100 -75.8499 101 -75.8499 102 -77.9265 103 -77.9265 104 -76.3304 105 -76.3304 106 -77.7336 107 -77.7336 108 -75.6668 109 -75.6668 110 -77.4402 111 -77.4402 112 -76.6648 113 -78.4902 114 -79.0176 115 -78.2256 116 -76.2309 117 -76.4745 118 -77.5445 119 -77.5445 120 -80.2294 121 -80.2294 122 -77.7281 123 -77.7281 124 -76.3122 125 -76.3122 126 -78.1819 127 -78.1819 128 -76.6025 129 -76.6025 130 -78.8201 131 -78.8201 132 -77.1922 133 -77.1922 134 -80.6313 135 -80.6313 136 -77.8089 137 -77.8089 138 -79.6278 139 -77.8030 140 -77.2221 141 -40.0452 142 -40.1773 143 -39.3827 144 -39.3827 145 -39.3058 146 -39.3058 147 -39.7194 148 -39.7194 149 -39.1244 150 -39.1244 151 -43.2989 152 -43.1358 153 -43.2960 154 -43.2960 155 -43.5459 156 -43.5459 157 -43.1106 158 -43.1106 159 -42.9009 160 -42.9009 161 -42.9465 162 -42.9465 163 -43.0747 164 -43.0747 165 -43.5977 166 -43.5977 167 -42.8699 168 -42.8699 169 -43.0617 170 -43.1490 171 -40.5227 172 -41.6046 173 -40.5402 174 -42.4891 175 -42.6044 176 -40.7703 177 -39.8558 178 -40.2728 179 -42.9103 180 -42.5547 181 -40.1876 182 -40.3658 183 -40.8770 184 -40.8770 185 -43.2064 186 -43.2064 187 -40.6359 188 -40.6359 189 -40.9116 190 -40.9116 191 -43.3608 192 -43.3608 193 -41.5002 194 -41.5002 195 -40.0140 196 -40.0140 197 -41.1819 198 -41.1819 199 -39.8894 200 -39.8894 201 -41.8275 202 -41.8275 203 -40.1989 204 -40.1989 205 -42.2997 206 -42.2997 207 -40.3952 208 -40.3952 209 -42.0660 210 -42.0660 211 -40.8110 212 -40.8110 213 -43.8779 214 -43.8779 215 -41.2384 216 -41.2384 217 -40.0032 218 -40.0032 219 -44.1055 220 -44.1055 221 -41.4698 222 -41.4698 223 -42.9029 224 -40.9968 225 -40.9704 226 -43.4850 227 -41.4394 228 -40.9165 229 -41.1396 230 -39.9800 231 -39.8485 232 -39.8485 233 -40.0974 234 -38.1378 235 -37.5447 236 -37.0512 237 -40.5397 238 -37.9976 239 -37.0493 240 -37.0493 241 -40.6149 242 -40.6149 243 -37.6588 244 -37.6588 245 -98.6330 246 -98.3140 247 -98.1331 248 -98.1331 249 -96.0980 250 -98.1018 251 -96.4561 252 -95.6637 253 -97.4362 254 -96.4274 255 -95.5317 256 -95.5317 257 -98.1818 258 -98.1818 259 -95.9116 260 -95.9116 E-fermi : -0.6565 XC(G=0): -5.2841 alpha+bet : -4.4302 Fermi energy: -0.6565386533 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8389 2.00000 2 -33.3287 2.00000 3 -33.3286 2.00000 4 -33.2494 2.00000 5 -32.8120 2.00000 6 -32.7076 2.00000 7 -32.5869 2.00000 8 -32.5866 2.00000 9 -30.8553 2.00000 10 -30.7283 2.00000 11 -30.3848 2.00000 12 -30.3848 2.00000 13 -30.2701 2.00000 14 -29.7907 2.00000 15 -29.7835 2.00000 16 -29.7834 2.00000 17 -28.0002 2.00000 18 -27.9930 2.00000 19 -27.4195 2.00000 20 -27.4140 2.00000 21 -26.7566 2.00000 22 -26.7510 2.00000 23 -26.6355 2.00000 24 -26.6299 2.00000 25 -25.1953 2.00000 26 -25.1943 2.00000 27 -24.9273 2.00000 28 -24.9208 2.00000 29 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-0.016569 0.010678 -0.011625 6.09039 14.26765 8.84867 0.003102 -0.007251 -0.008785 6.09039 1.78795 8.84867 0.003102 0.007251 -0.008785 6.92260 2.32745 17.28477 0.002831 -0.010887 0.026130 6.92260 13.72815 17.28477 0.002831 0.010887 0.026130 9.44572 9.94131 9.17201 0.004504 0.005014 -0.006477 9.44572 6.11429 9.17201 0.004504 -0.005014 -0.006477 5.73642 1.61236 16.53335 0.043513 0.001185 0.016007 5.73642 14.44324 16.53335 0.043513 -0.001185 0.016007 1.31212 9.77291 8.68508 -0.013622 0.000176 -0.002753 1.31212 6.28269 8.68508 -0.013622 -0.000176 -0.002753 9.29243 2.04950 13.89359 -0.006402 0.008201 0.000410 9.29243 14.00610 13.89359 -0.006402 -0.008201 0.000410 7.12447 2.21704 1.70217 -0.009785 -0.023434 -0.015914 7.12447 13.83856 1.70217 -0.009785 0.023434 -0.015914 6.19871 10.05040 11.97009 -0.002492 -0.008388 0.002217 6.19871 6.00520 11.97009 -0.002492 0.008388 0.002217 0.09780 3.21457 14.86963 -0.012122 -0.000288 -0.005447 0.09780 12.84103 14.86963 -0.012122 0.000288 -0.005447 6.72888 3.75066 1.38028 -0.010878 -0.001319 0.005139 6.72888 12.30494 1.38028 -0.010878 0.001319 0.005139 5.98984 11.26972 11.02776 0.000214 0.005055 0.010486 5.98984 4.78588 11.02776 0.000214 -0.005055 0.010486 5.72512 0.00000 3.79284 -0.016498 0.000000 -0.015140 1.21052 0.00000 11.86084 -0.005328 0.000000 -0.003771 4.65217 8.02780 13.79106 0.006489 0.000000 0.014430 4.39928 0.00000 4.65215 -0.013473 0.000000 -0.013784 2.64758 0.00000 11.10277 0.011168 0.000000 0.004536 3.30586 8.02780 14.63043 0.012793 0.000000 0.002425 7.99970 8.02780 1.53835 0.007302 0.000000 -0.009359 4.47666 8.02780 4.05411 0.017023 0.000000 -0.011438 5.53994 13.14520 4.35060 0.002733 0.001170 0.006194 5.53994 2.91040 4.35060 0.002733 -0.001170 0.006194 -0.00248 0.00000 4.06579 0.001981 0.000000 -0.003459 7.07876 0.00000 11.85506 0.008718 0.000000 0.005173 8.42936 8.02780 14.25419 0.001661 0.000000 -0.012505 3.37014 0.00000 14.13815 0.009632 0.000000 -0.016469 3.41121 0.00000 1.25005 -0.017365 0.000000 0.011864 2.37820 8.02780 11.68178 0.003161 0.000000 0.010393 4.42799 4.99488 14.24281 0.007781 0.001612 0.002023 4.42799 11.06072 14.24281 0.007781 -0.001612 0.002023 2.75907 5.02970 2.00849 -0.002665 0.001808 0.001211 2.75907 11.02590 2.00849 -0.002665 -0.001808 0.001211 1.63786 12.85852 12.02918 -0.011113 0.002415 0.004899 1.63786 3.19708 12.02918 -0.011113 -0.002415 0.004899 1.23028 8.02780 3.35519 -0.006496 0.000000 0.014874 7.45033 8.02780 4.97192 0.021630 0.000000 -0.014807 2.72071 14.13627 3.67996 -0.004466 0.001697 0.001893 2.72071 1.91933 3.67996 -0.004466 -0.001697 0.001893 0.18644 0.00000 13.53018 -0.004744 0.000000 0.000243 6.47277 0.00000 1.93455 0.008109 0.000000 0.007565 5.63204 8.02780 11.92557 -0.002416 0.000000 -0.000021 6.37891 0.00000 14.94573 0.005414 0.000000 0.003916 0.39750 0.00000 0.95041 0.012819 0.000000 0.003799 8.96376 8.02780 10.37793 -0.003844 0.000000 -0.004196 1.55173 6.22758 14.07601 -0.012579 -0.004431 -0.013898 1.55173 9.82802 14.07601 -0.012579 0.004431 -0.013898 5.60467 5.90800 1.29198 0.023410 0.007089 0.000700 5.60467 10.14760 1.29198 0.023410 -0.007089 0.000700 4.40250 14.25112 11.43030 -0.001632 0.001853 -0.000342 4.40250 1.80448 11.43030 -0.001632 -0.001853 -0.000342 ----------------------------------------------------------------------------------- total drift: 0.060778 0.000000 0.032698 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0262826665 eV energy without entropy= -1366.9913864887 energy(sigma->0) = -1367.00883458 d Force = 0.8630288E-03[-0.110E-03, 0.184E-02] d Energy = 0.8937466E-03-0.307E-04 d Force =-0.1207912E+02[-0.121E+02,-0.121E+02] d Ewald =-0.1207912E+02-0.330E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1891112E-02 (-0.8241086E-01) number of electron 1119.9999848 magnetization augmentation part 69.9600891 magnetization free energy = -0.134530696869E+04 energy without entropy= -0.134527266050E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1894652E-02 (-0.2234360E-02) number of electron 1119.9999848 magnetization augmentation part 69.9678297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8013 0.8013 free energy = -0.134530886335E+04 energy without entropy= -0.134527634792E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.9991317E-03 (-0.8470216E-03) number of electron 1119.9999848 magnetization augmentation part 69.9202138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5814 0.9760 0.1868 free energy = -0.134530986248E+04 energy without entropy= -0.134526859628E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.9505537E-03 (-0.1931606E-03) number of electron 1119.9999848 magnetization augmentation part 69.9822661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6188 1.1876 0.5348 0.1341 free energy = -0.134530891192E+04 energy without entropy= -0.134527954894E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.2936102E-03 (-0.1881249E-03) number of electron 1119.9999848 magnetization augmentation part 69.9571295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8858 2.0984 0.9850 0.3273 0.1324 free energy = -0.134530861831E+04 energy without entropy= -0.134527389932E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.6690975E-04 (-0.1111535E-03) number of electron 1119.9999848 magnetization augmentation part 69.9617976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9254 2.2418 0.9647 0.9647 0.3235 0.1323 free energy = -0.134530855140E+04 energy without entropy= -0.134527466873E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1428212E-05 (-0.5541498E-05) number of electron 1119.9999848 magnetization augmentation part 69.9617976 magnetization free energy = -0.134530855283E+04 energy without entropy= -0.134527442605E+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 -40.1324 2 -39.9817 3 -39.8787 4 -39.8787 5 -44.3303 6 -44.3303 7 -42.9750 8 -42.9750 9 -42.9032 10 -42.9062 11 -41.4807 12 -41.4807 13 -39.9484 14 -39.9484 15 -42.8259 16 -42.8259 17 -94.9023 18 -94.9023 19 -94.9081 20 -94.9081 21 -99.5655 22 -99.5655 23 -99.0718 24 -99.0718 25 -96.5384 26 -96.5384 27 -98.3765 28 -98.3765 29 -96.1790 30 -96.1790 31 -98.2263 32 -98.2263 33 -74.7467 34 -74.7467 35 -74.7107 36 -74.7107 37 -74.6564 38 -74.6564 39 -74.7679 40 -74.7679 41 -74.8417 42 -74.8417 43 -74.6219 44 -74.6219 45 -74.0736 46 -74.0736 47 -74.0587 48 -74.0587 49 -76.1990 50 -75.8694 51 -75.8694 52 -76.0814 53 -76.0814 54 -78.6493 55 -78.6493 56 -79.0516 57 -79.0516 58 -78.9749 59 -78.9749 60 -79.1920 61 -79.1920 62 -78.6614 63 -78.6614 64 -78.6980 65 -78.6980 66 -79.3973 67 -79.3973 68 -78.5472 69 -78.5472 70 -79.3521 71 -80.3361 72 -80.3361 73 -79.2997 74 -79.2997 75 -79.3141 76 -79.3141 77 -80.0433 78 -80.0433 79 -79.2536 80 -75.7166 81 -75.7166 82 -77.8469 83 -77.8469 84 -75.9984 85 -75.9984 86 -77.9327 87 -77.9327 88 -75.9714 89 -75.9714 90 -77.9717 91 -77.9717 92 -76.1894 93 -76.1894 94 -78.1016 95 -78.1016 96 -75.7435 97 -75.7435 98 -78.0616 99 -78.0616 100 -75.8482 101 -75.8482 102 -77.9232 103 -77.9232 104 -76.3307 105 -76.3307 106 -77.7333 107 -77.7333 108 -75.6673 109 -75.6673 110 -77.4463 111 -77.4463 112 -76.6667 113 -78.4889 114 -79.0171 115 -78.2265 116 -76.2312 117 -76.4801 118 -77.5462 119 -77.5462 120 -80.2280 121 -80.2280 122 -77.7269 123 -77.7269 124 -76.3139 125 -76.3139 126 -78.1812 127 -78.1812 128 -76.5952 129 -76.5952 130 -78.8208 131 -78.8208 132 -77.1949 133 -77.1949 134 -80.6332 135 -80.6332 136 -77.8081 137 -77.8081 138 -79.6269 139 -77.8025 140 -77.2267 141 -40.0422 142 -40.1783 143 -39.3826 144 -39.3826 145 -39.2987 146 -39.2987 147 -39.7154 148 -39.7154 149 -39.1142 150 -39.1142 151 -43.2986 152 -43.1355 153 -43.2947 154 -43.2947 155 -43.5420 156 -43.5420 157 -43.1108 158 -43.1108 159 -42.8946 160 -42.8946 161 -42.9521 162 -42.9521 163 -43.0765 164 -43.0765 165 -43.5895 166 -43.5895 167 -42.8618 168 -42.8618 169 -43.0743 170 -43.1366 171 -40.5218 172 -41.5989 173 -40.5457 174 -42.4906 175 -42.5971 176 -40.7740 177 -39.8511 178 -40.2865 179 -42.9108 180 -42.5533 181 -40.1867 182 -40.3777 183 -40.8772 184 -40.8772 185 -43.2010 186 -43.2010 187 -40.6323 188 -40.6323 189 -40.9138 190 -40.9138 191 -43.3656 192 -43.3656 193 -41.4970 194 -41.4970 195 -40.0215 196 -40.0215 197 -41.1765 198 -41.1765 199 -39.8846 200 -39.8846 201 -41.8338 202 -41.8338 203 -40.1905 204 -40.1905 205 -42.3022 206 -42.3022 207 -40.3897 208 -40.3897 209 -42.0659 210 -42.0659 211 -40.8119 212 -40.8119 213 -43.8788 214 -43.8788 215 -41.2369 216 -41.2369 217 -40.0083 218 -40.0083 219 -44.1118 220 -44.1118 221 -41.4707 222 -41.4707 223 -42.8922 224 -40.9949 225 -40.9759 226 -43.4754 227 -41.4367 228 -40.9244 229 -41.1366 230 -39.9775 231 -39.8486 232 -39.8486 233 -40.0972 234 -38.1395 235 -37.5459 236 -37.0500 237 -40.5403 238 -37.9986 239 -37.0521 240 -37.0521 241 -40.6138 242 -40.6138 243 -37.6601 244 -37.6601 245 -98.6309 246 -98.3132 247 -98.1344 248 -98.1344 249 -96.0986 250 -98.1032 251 -96.4583 252 -95.6683 253 -97.4345 254 -96.4288 255 -95.5335 256 -95.5335 257 -98.1806 258 -98.1806 259 -95.9144 260 -95.9144 E-fermi : -0.6566 XC(G=0): -5.2845 alpha+bet : -4.4302 Fermi energy: -0.6565617741 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8360 2.00000 2 -33.3276 2.00000 3 -33.3275 2.00000 4 -33.2500 2.00000 5 -32.8118 2.00000 6 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-0.009689 0.018604 7.73981 9.77117 3.93978 -0.010288 0.014985 0.005178 7.73981 6.28443 3.93978 -0.010288 -0.014985 0.005178 2.56951 13.62937 6.36882 0.015728 -0.007063 -0.021902 2.56951 2.42623 6.36882 0.015728 0.007063 -0.021902 1.22336 14.31947 6.81300 -0.004885 0.009322 0.000930 1.22336 1.73613 6.81300 -0.004885 -0.009322 0.000930 8.02870 10.48641 7.32926 0.007314 -0.012590 -0.006297 8.02870 5.56919 7.32926 0.007314 0.012590 -0.006297 6.87468 9.68378 6.62096 -0.013685 0.008958 0.014393 6.87468 6.37182 6.62096 -0.013685 -0.008958 0.014393 0.73614 10.05770 3.90290 -0.008092 -0.017109 -0.004980 0.73614 5.99790 3.90290 -0.008092 0.017109 -0.004980 1.26197 11.20691 4.83867 0.000383 -0.003870 0.003848 1.26197 4.84869 4.83867 0.000383 0.003870 0.003848 2.45323 8.02780 1.62449 -0.016428 0.000000 0.028912 3.74670 8.02780 0.71189 -0.008728 0.000000 -0.008723 0.27932 0.00000 16.01572 -0.016802 0.000000 0.044675 5.50799 8.02780 9.82544 0.002281 0.000000 -0.019288 9.13042 0.00000 17.39811 -0.012342 0.000000 0.015696 6.41122 8.02780 8.55589 -0.002275 0.000000 -0.005104 6.23185 0.00000 6.27607 0.003219 0.000000 0.000549 1.07494 0.00000 9.61216 0.011371 0.000000 0.018288 4.97187 8.02780 16.31246 -0.012404 0.000000 0.002872 9.06087 8.02780 19.85319 0.013606 0.000000 -0.010212 5.75210 0.00000 7.75234 -0.001209 0.000000 0.004102 1.59189 0.00000 8.12491 0.001281 0.000000 -0.003533 4.45016 8.02780 17.79408 -0.003564 0.000000 -0.001578 0.33307 8.02780 18.55258 0.024913 0.000000 0.010239 5.63502 2.49086 12.89519 0.009300 -0.002272 0.006856 5.63502 13.56474 12.89519 0.009300 0.002272 0.006856 1.32496 2.59723 2.53245 0.012413 -0.000720 0.007851 1.32496 13.45837 2.53245 0.012413 0.000720 0.007851 0.26896 10.38317 12.79344 0.004781 -0.013683 0.005753 0.26896 5.67243 12.79344 0.004781 0.013683 0.005753 6.41853 1.95964 14.16976 -0.006450 0.016728 -0.011677 6.41853 14.09596 14.16976 -0.006450 -0.016728 -0.011677 0.32112 2.14238 1.42164 -0.008935 -0.008985 -0.010264 0.32112 13.91322 1.42164 -0.008935 0.008985 -0.010264 8.90930 9.95804 11.58808 -0.000024 -0.005204 -0.001521 8.90930 6.09756 11.58808 -0.000024 0.005204 -0.001521 1.26031 5.95837 16.32409 -0.006275 0.008523 -0.005489 1.26031 10.09723 16.32409 -0.006275 -0.008523 -0.005489 4.72938 13.86287 9.46485 0.002059 -0.005804 -0.018217 4.72938 2.19273 9.46485 0.002059 0.005804 -0.018217 9.53996 6.41709 17.02209 0.006091 -0.020529 -0.007867 9.53996 9.63851 17.02209 0.006091 0.020529 -0.007867 6.09025 14.26794 8.84796 0.021258 0.000584 -0.000912 6.09025 1.78766 8.84796 0.021258 -0.000584 -0.000912 6.92558 2.32844 17.29088 0.002755 -0.010207 0.028735 6.92558 13.72716 17.29088 0.002755 0.010207 0.028735 9.44628 9.94102 9.17094 0.000436 0.003795 -0.000123 9.44628 6.11458 9.17094 0.000436 -0.003795 -0.000123 5.74608 1.61117 16.53204 0.038593 -0.000317 0.013486 5.74608 14.44443 16.53204 0.038593 0.000317 0.013486 1.31241 9.77241 8.68368 -0.013466 0.003033 -0.001601 1.31241 6.28319 8.68368 -0.013466 -0.003033 -0.001601 9.29192 2.04989 13.89371 -0.005756 0.013040 0.000680 9.29192 14.00571 13.89371 -0.005756 -0.013040 0.000680 7.12410 2.21816 1.70306 -0.008425 -0.015062 -0.014320 7.12410 13.83744 1.70306 -0.008425 0.015062 -0.014320 6.19874 10.05040 11.96996 -0.002132 -0.000234 -0.000165 6.19874 6.00520 11.96996 -0.002132 0.000234 -0.000165 0.09752 3.21485 14.86958 -0.007135 0.002559 0.003959 0.09752 12.84075 14.86958 -0.007135 -0.002559 0.003959 6.72891 3.75164 1.38082 -0.021127 0.010096 -0.005506 6.72891 12.30396 1.38082 -0.021127 -0.010096 -0.005506 5.98934 11.26969 11.02751 -0.002601 0.006569 0.000492 5.98934 4.78591 11.02751 -0.002601 -0.006569 0.000492 5.72366 0.00000 3.79326 -0.022430 0.000000 0.014003 1.20971 0.00000 11.86042 -0.001279 0.000000 -0.008341 4.65315 8.02780 13.79144 0.007240 0.000000 0.008095 4.39738 0.00000 4.65303 0.020372 0.000000 -0.008001 2.64719 0.00000 11.10230 0.000493 0.000000 0.004578 3.30646 8.02780 14.62993 -0.000542 0.000000 0.000679 7.99868 8.02780 1.53776 0.008910 0.000000 -0.006908 4.47781 8.02780 4.05449 0.015254 0.000000 -0.011376 5.53975 13.14557 4.35160 0.002050 0.001399 0.004684 5.53975 2.91003 4.35160 0.002050 -0.001399 0.004684 -0.00236 0.00000 4.06556 0.001400 0.000000 -0.002975 7.07780 0.00000 11.85571 0.007753 0.000000 0.004138 8.42871 8.02780 14.25364 0.002092 0.000000 -0.012627 3.36967 0.00000 14.13831 0.009763 0.000000 -0.017208 3.41098 0.00000 1.25039 -0.018609 0.000000 0.012136 2.37835 8.02780 11.68160 0.002424 0.000000 0.007610 4.42800 4.99521 14.24297 0.007399 -0.000345 0.002682 4.42800 11.06039 14.24297 0.007399 0.000345 0.002682 2.75872 5.03004 2.00920 -0.001439 0.001167 0.002192 2.75872 11.02556 2.00920 -0.001439 -0.001167 0.002192 1.63744 12.85869 12.02930 -0.009218 0.002263 0.004665 1.63744 3.19691 12.02930 -0.009218 -0.002263 0.004665 1.22985 8.02780 3.35657 -0.005940 0.000000 0.015081 7.45120 8.02780 4.97188 0.020915 0.000000 -0.013023 2.72000 14.13614 3.68031 -0.004056 0.001375 -0.000026 2.72000 1.91946 3.68031 -0.004056 -0.001375 -0.000026 0.18572 0.00000 13.52971 -0.004163 0.000000 0.001371 6.47247 0.00000 1.93585 0.007780 0.000000 0.009470 5.63197 8.02780 11.92508 -0.001478 0.000000 -0.000160 6.37876 0.00000 14.94696 0.006234 0.000000 0.000892 0.39714 0.00000 0.94979 0.013713 0.000000 0.004839 8.96369 8.02780 10.37604 -0.003697 0.000000 -0.003538 1.55122 6.22766 14.07528 -0.010064 -0.004483 -0.012689 1.55122 9.82794 14.07528 -0.010064 0.004483 -0.012689 5.60475 5.90883 1.29200 0.019855 0.005843 -0.000821 5.60475 10.14677 1.29200 0.019855 -0.005843 -0.000821 4.40198 14.25124 11.43020 -0.001547 0.001714 -0.001736 4.40198 1.80436 11.43020 -0.001547 -0.001714 -0.001736 ----------------------------------------------------------------------------------- total drift: 0.002526 0.000000 0.037068 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0295086711 eV energy without entropy= -1366.9953818908 energy(sigma->0) = -1367.01244528 d Force = 0.3250909E-02[ 0.236E-02, 0.414E-02] d Energy = 0.3226005E-02 0.249E-04 d Force =-0.1963092E+02[-0.196E+02,-0.196E+02] d Ewald =-0.1963092E+02 0.249E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003226 1 .order -0.003251 -0.004142 -0.002360 (g-gl).g = 0.133E-01 g.g = 0.145E-01 gl.gl = 0.171E-01 g(Force) = 0.145E-01 g(Stress)= 0.000E+00 ortho =-0.485E-03 gamma = 0.77468 trial = 0.29357 opt step = 0.68235 (harmonic = 0.68235) maximal distance =0.02245233 next E = -1367.031096 (d E = -0.00481) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7831166E-03 (-0.1448274E+00) number of electron 1119.9999848 magnetization augmentation part 69.9598300 magnetization free energy = -0.134530776829E+04 energy without entropy= -0.134527344543E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3331011E-02 (-0.3914423E-02) number of electron 1119.9999848 magnetization augmentation part 69.9699660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7905 0.7905 free energy = -0.134531109930E+04 energy without entropy= -0.134527916813E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1640018E-02 (-0.1368579E-02) number of electron 1119.9999848 magnetization augmentation part 69.9073515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5704 0.9584 0.1823 free energy = -0.134531273932E+04 energy without entropy= -0.134526959918E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1620413E-02 (-0.3483014E-03) number of electron 1119.9999848 magnetization augmentation part 69.9879247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6209 1.1733 0.5571 0.1321 free energy = -0.134531111890E+04 energy without entropy= -0.134528322502E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.4492885E-03 (-0.2922561E-03) number of electron 1119.9999848 magnetization augmentation part 69.9559635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8786 2.0774 0.9808 0.3256 0.1307 free energy = -0.134531066962E+04 energy without entropy= -0.134527582539E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1378392E-03 (-0.2183015E-03) number of electron 1119.9999848 magnetization augmentation part 69.9625996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9171 2.1961 0.9698 0.9698 0.3195 0.1306 free energy = -0.134531053178E+04 energy without entropy= -0.134527690647E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9895739E-06 (-0.1083685E-04) number of electron 1119.9999848 magnetization augmentation part 69.9625996 magnetization free energy = -0.134531053079E+04 energy without entropy= -0.134527646452E+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 -40.1387 2 -39.9776 3 -39.8763 4 -39.8763 5 -44.3283 6 -44.3283 7 -42.9746 8 -42.9746 9 -42.8997 10 -42.9063 11 -41.4831 12 -41.4831 13 -39.9508 14 -39.9508 15 -42.8258 16 -42.8258 17 -94.9049 18 -94.9049 19 -94.9054 20 -94.9054 21 -99.5651 22 -99.5651 23 -99.0722 24 -99.0722 25 -96.5400 26 -96.5400 27 -98.3771 28 -98.3771 29 -96.1772 30 -96.1772 31 -98.2279 32 -98.2279 33 -74.7455 34 -74.7455 35 -74.7026 36 -74.7026 37 -74.6683 38 -74.6683 39 -74.7765 40 -74.7765 41 -74.8377 42 -74.8377 43 -74.6214 44 -74.6214 45 -74.0677 46 -74.0677 47 -74.0573 48 -74.0573 49 -76.1953 50 -75.8658 51 -75.8658 52 -76.0797 53 -76.0797 54 -78.6508 55 -78.6508 56 -79.0443 57 -79.0443 58 -78.9859 59 -78.9859 60 -79.1875 61 -79.1875 62 -78.6655 63 -78.6655 64 -78.7007 65 -78.7007 66 -79.3977 67 -79.3977 68 -78.5400 69 -78.5400 70 -79.3537 71 -80.3327 72 -80.3327 73 -79.2993 74 -79.2993 75 -79.3160 76 -79.3160 77 -80.0379 78 -80.0379 79 -79.2556 80 -75.7191 81 -75.7191 82 -77.8539 83 -77.8539 84 -76.0014 85 -76.0014 86 -77.9288 87 -77.9288 88 -75.9713 89 -75.9713 90 -77.9726 91 -77.9726 92 -76.1936 93 -76.1936 94 -78.1052 95 -78.1052 96 -75.7370 97 -75.7370 98 -78.0564 99 -78.0564 100 -75.8458 101 -75.8458 102 -77.9200 103 -77.9200 104 -76.3323 105 -76.3323 106 -77.7329 107 -77.7329 108 -75.6676 109 -75.6676 110 -77.4546 111 -77.4546 112 -76.6688 113 -78.4885 114 -79.0179 115 -78.2274 116 -76.2326 117 -76.4888 118 -77.5489 119 -77.5489 120 -80.2265 121 -80.2265 122 -77.7255 123 -77.7255 124 -76.3166 125 -76.3166 126 -78.1816 127 -78.1816 128 -76.5863 129 -76.5863 130 -78.8220 131 -78.8220 132 -77.1985 133 -77.1985 134 -80.6360 135 -80.6360 136 -77.8076 137 -77.8076 138 -79.6271 139 -77.8021 140 -77.2329 141 -40.0368 142 -40.1782 143 -39.3831 144 -39.3831 145 -39.2898 146 -39.2898 147 -39.7089 148 -39.7089 149 -39.0997 150 -39.0997 151 -43.2992 152 -43.1359 153 -43.2933 154 -43.2933 155 -43.5371 156 -43.5371 157 -43.1110 158 -43.1110 159 -42.8866 160 -42.8866 161 -42.9607 162 -42.9607 163 -43.0800 164 -43.0800 165 -43.5784 166 -43.5784 167 -42.8512 168 -42.8512 169 -43.0913 170 -43.1202 171 -40.5196 172 -41.5930 173 -40.5509 174 -42.4939 175 -42.5890 176 -40.7788 177 -39.8466 178 -40.3068 179 -42.9127 180 -42.5516 181 -40.1871 182 -40.3951 183 -40.8778 184 -40.8778 185 -43.1939 186 -43.1939 187 -40.6277 188 -40.6277 189 -40.9169 190 -40.9169 191 -43.3721 192 -43.3721 193 -41.4929 194 -41.4929 195 -40.0322 196 -40.0322 197 -41.1708 198 -41.1708 199 -39.8782 200 -39.8782 201 -41.8437 202 -41.8437 203 -40.1780 204 -40.1780 205 -42.3058 206 -42.3058 207 -40.3812 208 -40.3812 209 -42.0662 210 -42.0662 211 -40.8131 212 -40.8131 213 -43.8802 214 -43.8802 215 -41.2351 216 -41.2351 217 -40.0149 218 -40.0149 219 -44.1206 220 -44.1206 221 -41.4726 222 -41.4726 223 -42.8797 224 -40.9926 225 -40.9835 226 -43.4637 227 -41.4334 228 -40.9351 229 -41.1329 230 -39.9747 231 -39.8499 232 -39.8499 233 -40.0971 234 -38.1423 235 -37.5481 236 -37.0480 237 -40.5416 238 -38.0002 239 -37.0555 240 -37.0555 241 -40.6122 242 -40.6122 243 -37.6619 244 -37.6619 245 -98.6285 246 -98.3128 247 -98.1364 248 -98.1364 249 -96.0995 250 -98.1057 251 -96.4615 252 -95.6743 253 -97.4324 254 -96.4310 255 -95.5360 256 -95.5360 257 -98.1794 258 -98.1794 259 -95.9187 260 -95.9187 E-fermi : -0.6555 XC(G=0): -5.2841 alpha+bet : -4.4302 Fermi energy: -0.6554549117 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8323 2.00000 2 -33.3260 2.00000 3 -33.3259 2.00000 4 -33.2512 2.00000 5 -32.8116 2.00000 6 -32.7024 2.00000 7 -32.5884 2.00000 8 -32.5880 2.00000 9 -30.8597 2.00000 10 -30.7310 2.00000 11 -30.3880 2.00000 12 -30.3879 2.00000 13 -30.2736 2.00000 14 -29.7898 2.00000 15 -29.7895 2.00000 16 -29.7874 2.00000 17 -28.0030 2.00000 18 -27.9959 2.00000 19 -27.4179 2.00000 20 -27.4123 2.00000 21 -26.7524 2.00000 22 -26.7467 2.00000 23 -26.6397 2.00000 24 -26.6343 2.00000 25 -25.2021 2.00000 26 -25.2012 2.00000 27 -24.9350 2.00000 28 -24.9284 2.00000 29 -24.8599 2.00000 30 -24.8560 2.00000 31 -24.7739 2.00000 32 -24.7720 2.00000 33 -24.5873 2.00000 34 -24.5842 2.00000 35 -24.5328 2.00000 36 -24.5273 2.00000 37 -24.2891 2.00000 38 -24.1302 2.00000 39 -24.1027 2.00000 40 -24.1007 2.00000 41 -24.0105 2.00000 42 -24.0046 2.00000 43 -23.9116 2.00000 44 -23.8236 2.00000 45 -23.8126 2.00000 46 -23.7968 2.00000 47 -23.7855 2.00000 48 -23.7475 2.00000 49 -23.6689 2.00000 50 -23.6528 2.00000 51 -23.4902 2.00000 52 -23.4703 2.00000 53 -23.3294 2.00000 54 -23.2932 2.00000 55 -23.2870 2.00000 56 -23.2777 2.00000 57 -23.2605 2.00000 58 -23.2547 2.00000 59 -23.2104 2.00000 60 -23.2089 2.00000 61 -23.1259 2.00000 62 -23.0958 2.00000 63 -23.0951 2.00000 64 -23.0125 2.00000 65 -22.9195 2.00000 66 -22.9050 2.00000 67 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0.002830 -0.007791 0.005873 1.25998 5.95745 16.32444 0.006777 0.008684 -0.030013 1.25998 10.09815 16.32444 0.006777 -0.008684 -0.030013 4.72954 13.86299 9.46548 0.016464 -0.006046 -0.036331 4.72954 2.19261 9.46548 0.016464 0.006046 -0.036331 9.53940 6.41735 17.02140 0.035451 -0.033518 -0.002344 9.53940 9.63825 17.02140 0.035451 0.033518 -0.002344 6.09007 14.26833 8.84702 0.044699 0.010639 0.010289 6.09007 1.78727 8.84702 0.044699 -0.010639 0.010289 6.92954 2.32976 17.29897 -0.002070 -0.010213 0.032218 6.92954 13.72584 17.29897 -0.002070 0.010213 0.032218 9.44703 9.94063 9.16953 -0.005731 0.002192 0.009019 9.44703 6.11497 9.16953 -0.005731 -0.002192 0.009019 5.75888 1.60961 16.53031 0.031052 -0.001048 0.013480 5.75888 14.44599 16.53031 0.031052 0.001048 0.013480 1.31280 9.77176 8.68182 -0.014437 0.006494 0.000580 1.31280 6.28384 8.68182 -0.014437 -0.006494 0.000580 9.29123 2.05041 13.89386 -0.005712 0.019434 0.001507 9.29123 14.00519 13.89386 -0.005712 -0.019434 0.001507 7.12361 2.21966 1.70424 -0.007884 -0.006190 -0.012521 7.12361 13.83594 1.70424 -0.007884 0.006190 -0.012521 6.19878 10.05041 11.96979 -0.002481 0.010520 -0.002760 6.19878 6.00519 11.96979 -0.002481 -0.010520 -0.002760 0.09714 3.21522 14.86950 -0.001099 0.006274 0.016982 0.09714 12.84038 14.86950 -0.001099 -0.006274 0.016982 6.72896 3.75293 1.38153 -0.036522 0.025930 -0.020510 6.72896 12.30267 1.38153 -0.036522 -0.025930 -0.020510 5.98868 11.26965 11.02716 -0.007026 0.008542 -0.012047 5.98868 4.78595 11.02716 -0.007026 -0.008542 -0.012047 5.72172 0.00000 3.79381 -0.031514 0.000000 0.053170 1.20864 0.00000 11.85986 0.003023 0.000000 -0.013655 4.65445 8.02780 13.79194 0.007465 0.000000 0.000169 4.39486 0.00000 4.65420 0.063216 0.000000 0.000224 2.64668 0.00000 11.10168 -0.015949 0.000000 0.004564 3.30726 8.02780 14.62927 -0.019409 0.000000 -0.001073 7.99732 8.02780 1.53699 0.010217 0.000000 -0.008012 4.47933 8.02780 4.05500 0.014859 0.000000 -0.013767 5.53950 13.14605 4.35292 -0.001359 0.001764 0.004115 5.53950 2.90955 4.35292 -0.001359 -0.001764 0.004115 -0.00221 0.00000 4.06526 -0.001769 0.000000 0.000447 7.07652 0.00000 11.85658 0.010320 0.000000 0.001087 8.42785 8.02780 14.25290 0.002010 0.000000 -0.012526 3.36904 0.00000 14.13852 0.007567 0.000000 -0.015145 3.41068 0.00000 1.25083 -0.020422 0.000000 0.012278 2.37855 8.02780 11.68136 0.001248 0.000000 0.005673 4.42801 4.99564 14.24318 0.005528 -0.002133 0.003491 4.42801 11.05996 14.24318 0.005528 0.002133 0.003491 2.75825 5.03049 2.01014 -0.000650 0.001655 0.001889 2.75825 11.02511 2.01014 -0.000650 -0.001655 0.001889 1.63688 12.85892 12.02947 -0.010997 0.000526 0.005739 1.63688 3.19668 12.02947 -0.010997 -0.000526 0.005739 1.22929 8.02780 3.35839 -0.006158 0.000000 0.016783 7.45237 8.02780 4.97182 0.019429 0.000000 -0.009146 2.71906 14.13597 3.68078 -0.004150 0.001358 -0.001106 2.71906 1.91963 3.68078 -0.004150 -0.001358 -0.001106 0.18477 0.00000 13.52909 -0.004863 0.000000 0.002811 6.47207 0.00000 1.93758 0.006359 0.000000 0.013026 5.63188 8.02780 11.92444 -0.001138 0.000000 0.001433 6.37855 0.00000 14.94860 0.006710 0.000000 -0.002335 0.39668 0.00000 0.94896 0.014055 0.000000 0.006900 8.96360 8.02780 10.37353 -0.004331 0.000000 -0.000485 1.55055 6.22777 14.07431 -0.008086 -0.004260 -0.010694 1.55055 9.82783 14.07431 -0.008086 0.004260 -0.010694 5.60487 5.90992 1.29203 0.014018 0.005203 -0.002757 5.60487 10.14568 1.29203 0.014018 -0.005203 -0.002757 4.40129 14.25140 11.43008 -0.002648 0.001619 -0.003028 4.40129 1.80420 11.43008 -0.002648 -0.001619 -0.003028 ----------------------------------------------------------------------------------- total drift: 0.132493 0.000000 -0.066713 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0310433768 eV energy without entropy= -1366.9969771051 energy(sigma->0) = -1367.01401024 d Force = 0.1485246E-02[-0.155E-03, 0.313E-02] d Energy = 0.1534706E-02-0.495E-04 d Force =-0.2597636E+02[-0.260E+02,-0.260E+02] d Ewald =-0.2597637E+02 0.645E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2319871E-02 (-0.5550396E-01) number of electron 1119.9999847 magnetization augmentation part 69.9614494 magnetization free energy = -0.134531285165E+04 energy without entropy= -0.134527914055E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1188098E-02 (-0.1265655E-02) number of electron 1119.9999847 magnetization augmentation part 69.9528543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8378 0.8378 free energy = -0.134531403975E+04 energy without entropy= -0.134527868245E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.7683925E-03 (-0.7125757E-04) number of electron 1119.9999847 magnetization augmentation part 69.9931301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5758 0.9735 0.1782 free energy = -0.134531480814E+04 energy without entropy= -0.134528820222E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.8601910E-03 (-0.3124826E-04) number of electron 1119.9999847 magnetization augmentation part 69.9548766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9820 1.8065 0.9878 0.1516 free energy = -0.134531394795E+04 energy without entropy= -0.134527889466E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.2127414E-04 (-0.4688492E-04) number of electron 1119.9999847 magnetization augmentation part 69.9548766 magnetization free energy = -0.134531396922E+04 energy without entropy= -0.134528026835E+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 -40.1410 2 -39.9773 3 -39.8752 4 -39.8752 5 -44.3273 6 -44.3273 7 -42.9730 8 -42.9730 9 -42.8992 10 -42.9087 11 -41.4851 12 -41.4851 13 -39.9494 14 -39.9494 15 -42.8258 16 -42.8258 17 -94.9036 18 -94.9036 19 -94.9094 20 -94.9094 21 -99.5647 22 -99.5647 23 -99.0713 24 -99.0713 25 -96.5404 26 -96.5404 27 -98.3769 28 -98.3769 29 -96.1753 30 -96.1753 31 -98.2288 32 -98.2288 33 -74.7475 34 -74.7475 35 -74.6997 36 -74.6997 37 -74.6631 38 -74.6631 39 -74.7795 40 -74.7795 41 -74.8406 42 -74.8406 43 -74.6231 44 -74.6231 45 -74.0641 46 -74.0641 47 -74.0633 48 -74.0633 49 -76.1941 50 -75.8635 51 -75.8635 52 -76.0816 53 -76.0816 54 -78.6536 55 -78.6536 56 -79.0443 57 -79.0443 58 -78.9828 59 -78.9828 60 -79.1868 61 -79.1868 62 -78.6669 63 -78.6669 64 -78.6989 65 -78.6989 66 -79.4000 67 -79.4000 68 -78.5376 69 -78.5376 70 -79.3548 71 -80.3315 72 -80.3315 73 -79.2992 74 -79.2992 75 -79.3173 76 -79.3173 77 -80.0359 78 -80.0359 79 -79.2555 80 -75.7184 81 -75.7184 82 -77.8557 83 -77.8557 84 -76.0027 85 -76.0027 86 -77.9271 87 -77.9271 88 -75.9703 89 -75.9703 90 -77.9676 91 -77.9676 92 -76.1909 93 -76.1909 94 -78.1097 95 -78.1097 96 -75.7356 97 -75.7356 98 -78.0570 99 -78.0570 100 -75.8462 101 -75.8462 102 -77.9250 103 -77.9250 104 -76.3345 105 -76.3345 106 -77.7340 107 -77.7340 108 -75.6644 109 -75.6644 110 -77.4484 111 -77.4484 112 -76.6720 113 -78.4909 114 -79.0192 115 -78.2266 116 -76.2331 117 -76.4901 118 -77.5511 119 -77.5511 120 -80.2251 121 -80.2251 122 -77.7240 123 -77.7240 124 -76.3167 125 -76.3167 126 -78.1825 127 -78.1825 128 -76.5834 129 -76.5834 130 -78.8225 131 -78.8225 132 -77.2004 133 -77.2004 134 -80.6362 135 -80.6362 136 -77.8071 137 -77.8071 138 -79.6279 139 -77.8023 140 -77.2335 141 -40.0374 142 -40.1763 143 -39.3752 144 -39.3752 145 -39.2885 146 -39.2885 147 -39.7142 148 -39.7142 149 -39.0938 150 -39.0938 151 -43.2977 152 -43.1375 153 -43.2943 154 -43.2943 155 -43.5352 156 -43.5352 157 -43.1053 158 -43.1053 159 -42.8865 160 -42.8865 161 -42.9600 162 -42.9600 163 -43.0838 164 -43.0838 165 -43.5736 166 -43.5736 167 -42.8491 168 -42.8491 169 -43.0816 170 -43.1297 171 -40.5308 172 -41.5974 173 -40.5469 174 -42.4949 175 -42.5899 176 -40.7766 177 -39.8476 178 -40.3089 179 -42.9134 180 -42.5528 181 -40.1863 182 -40.3900 183 -40.8809 184 -40.8809 185 -43.1916 186 -43.1916 187 -40.6243 188 -40.6243 189 -40.9225 190 -40.9225 191 -43.3694 192 -43.3694 193 -41.4920 194 -41.4920 195 -40.0313 196 -40.0313 197 -41.1738 198 -41.1738 199 -39.8783 200 -39.8783 201 -41.8420 202 -41.8420 203 -40.1733 204 -40.1733 205 -42.3043 206 -42.3043 207 -40.3759 208 -40.3759 209 -42.0691 210 -42.0691 211 -40.8163 212 -40.8163 213 -43.8786 214 -43.8786 215 -41.2346 216 -41.2346 217 -40.0169 218 -40.0169 219 -44.1149 220 -44.1149 221 -41.4707 222 -41.4707 223 -42.8784 224 -40.9948 225 -40.9859 226 -43.4659 227 -41.4344 228 -40.9361 229 -41.1303 230 -39.9738 231 -39.8501 232 -39.8501 233 -40.0975 234 -38.1443 235 -37.5481 236 -37.0465 237 -40.5418 238 -37.9984 239 -37.0554 240 -37.0554 241 -40.6115 242 -40.6115 243 -37.6606 244 -37.6606 245 -98.6292 246 -98.3125 247 -98.1370 248 -98.1370 249 -96.0980 250 -98.1058 251 -96.4604 252 -95.6769 253 -97.4325 254 -96.4321 255 -95.5364 256 -95.5364 257 -98.1786 258 -98.1786 259 -95.9190 260 -95.9190 E-fermi : -0.6553 XC(G=0): -5.2830 alpha+bet : -4.4302 Fermi energy: -0.6552827240 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8299 2.00000 2 -33.3253 2.00000 3 -33.3252 2.00000 4 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-0.006743 0.012223 7.74052 9.76966 3.93883 -0.010868 0.019212 -0.001096 7.74052 6.28594 3.93883 -0.010868 -0.019212 -0.001096 2.56893 13.63000 6.36746 0.003115 -0.003393 -0.003816 2.56893 2.42560 6.36746 0.003115 0.003393 -0.003816 1.22267 14.31998 6.81258 0.009474 -0.001878 0.010669 1.22267 1.73562 6.81258 0.009474 0.001878 0.010669 8.02880 10.48298 7.33138 0.024673 -0.010187 -0.009288 8.02880 5.57262 7.33138 0.024673 0.010187 -0.009288 6.87389 9.68155 6.62305 -0.014170 0.000324 0.002587 6.87389 6.37405 6.62305 -0.014170 -0.000324 0.002587 0.73500 10.05524 3.90333 -0.006425 0.010412 -0.001233 0.73500 6.00036 3.90333 -0.006425 -0.010412 -0.001233 1.26134 11.20562 4.83958 -0.011212 -0.011348 -0.019778 1.26134 4.84998 4.83958 -0.011212 0.011348 -0.019778 2.45263 8.02780 1.62788 -0.022834 0.000000 0.048685 3.74450 8.02780 0.71246 -0.040093 0.000000 -0.007541 0.27347 0.00000 16.01755 -0.010948 0.000000 0.024718 5.50809 8.02780 9.82405 0.001482 0.000000 -0.029880 9.12846 0.00000 17.40121 0.002245 0.000000 0.011126 6.41271 8.02780 8.55568 0.002099 0.000000 -0.006903 6.23019 0.00000 6.27645 0.012907 0.000000 0.030133 1.07390 0.00000 9.61143 0.011861 0.000000 0.025828 4.97118 8.02780 16.31263 0.001138 0.000000 0.018198 9.06199 8.02780 19.85297 0.013690 0.000000 0.047222 5.75171 0.00000 7.75348 -0.000866 0.000000 0.002100 1.59083 0.00000 8.12450 -0.004235 0.000000 -0.002342 4.45001 8.02780 17.79376 0.006628 0.000000 0.000162 0.33249 8.02780 18.55273 0.042240 0.000000 0.000798 5.63329 2.48974 12.89467 0.006924 0.000200 0.005112 5.63329 13.56586 12.89467 0.006924 -0.000200 0.005112 1.32387 2.59564 2.53214 -0.006082 0.010619 -0.002590 1.32387 13.45996 2.53214 -0.006082 -0.010619 -0.002590 0.26910 10.38218 12.79242 -0.005945 -0.006395 -0.002306 0.26910 5.67342 12.79242 -0.005945 0.006395 -0.002306 6.41633 1.96094 14.17046 -0.007184 0.015150 -0.010106 6.41633 14.09466 14.17046 -0.007184 -0.015150 -0.010106 0.31884 2.14222 1.42203 -0.014767 -0.023208 -0.021959 0.31884 13.91338 1.42203 -0.014767 0.023208 -0.021959 8.90881 9.95774 11.58683 0.002844 0.009667 0.005994 8.90881 6.09786 11.58683 0.002844 -0.009667 0.005994 1.25982 5.95695 16.32442 0.004507 0.010105 -0.022880 1.25982 10.09865 16.32442 0.004507 -0.010105 -0.022880 4.72977 13.86301 9.46558 0.012988 -0.005627 -0.028341 4.72977 2.19259 9.46558 0.012988 0.005627 -0.028341 9.53934 6.41725 17.02096 0.031084 -0.031300 -0.001972 9.53934 9.63835 17.02096 0.031084 0.031300 -0.001972 6.09032 14.26865 8.84652 0.031330 0.002970 0.008136 6.09032 1.78695 8.84652 0.031330 -0.002970 0.008136 6.93195 2.33049 17.30419 0.001322 -0.009292 0.033442 6.93195 13.72511 17.30419 0.001322 0.009292 0.033442 9.44744 9.94041 9.16873 -0.002429 0.004719 0.005603 9.44744 6.11519 9.16873 -0.002429 -0.004719 0.005603 5.76698 1.60864 16.52936 0.026798 -0.000254 0.014926 5.76698 14.44696 16.52936 0.026798 0.000254 0.014926 1.31292 9.77141 8.68069 -0.010363 0.006771 0.001900 1.31292 6.28419 8.68069 -0.010363 -0.006771 0.001900 9.29077 2.05089 13.89397 -0.004833 0.013119 0.000591 9.29077 14.00471 13.89397 -0.004833 -0.013119 0.000591 7.12325 2.22053 1.70487 -0.005003 0.001596 -0.008626 7.12325 13.83507 1.70487 -0.005003 -0.001596 -0.008626 6.19878 10.05049 11.96967 -0.003399 0.009797 -0.003593 6.19878 6.00511 11.96967 -0.003399 -0.009797 -0.003593 0.09690 3.21549 14.86959 -0.000571 0.007011 0.017038 0.09690 12.84011 14.86959 -0.000571 -0.007011 0.017038 6.72870 3.75393 1.38181 -0.024400 0.015795 -0.006416 6.72870 12.30167 1.38181 -0.024400 -0.015795 -0.006416 5.98822 11.26969 11.02686 -0.003939 0.006364 -0.004991 5.98822 4.78591 11.02686 -0.003939 -0.006364 -0.004991 5.72028 0.00000 3.79458 -0.030068 0.000000 0.058845 1.20800 0.00000 11.85941 0.001401 0.000000 -0.006221 4.65531 8.02780 13.79225 0.008217 0.000000 -0.006178 4.39381 0.00000 4.65492 0.056865 0.000000 0.002440 2.64623 0.00000 11.10134 -0.014250 0.000000 0.006746 3.30759 8.02780 14.62886 -0.017307 0.000000 -0.001832 7.99657 8.02780 1.53645 0.010357 0.000000 -0.008866 4.48038 8.02780 4.05520 0.013185 0.000000 -0.013688 5.53933 13.14636 4.35377 0.000810 0.002720 0.002966 5.53933 2.90924 4.35377 0.000810 -0.002720 0.002966 -0.00212 0.00000 4.06507 -0.002244 0.000000 0.000404 7.07581 0.00000 11.85712 0.012543 0.000000 0.001317 8.42734 8.02780 14.25235 0.002781 0.000000 -0.013116 3.36872 0.00000 14.13853 0.006159 0.000000 -0.014892 3.41034 0.00000 1.25119 -0.019254 0.000000 0.011483 2.37869 8.02780 11.68126 0.001897 0.000000 0.004511 4.42806 4.99589 14.24333 0.004559 -0.004063 0.003582 4.42806 11.05971 14.24333 0.004559 0.004063 0.003582 2.75796 5.03077 2.01074 -0.000161 0.002970 0.003328 2.75796 11.02483 2.01074 -0.000161 -0.002970 0.003328 1.63644 12.85906 12.02961 -0.010945 -0.000290 0.004811 1.63644 3.19654 12.02961 -0.010945 0.000290 0.004811 1.22889 8.02780 3.35964 -0.004578 0.000000 0.015564 7.45323 8.02780 4.97172 0.019050 0.000000 -0.006847 2.71844 14.13587 3.68105 -0.003503 0.001428 -0.001087 2.71844 1.91973 3.68105 -0.003503 -0.001428 -0.001087 0.18415 0.00000 13.52874 -0.005839 0.000000 0.002414 6.47188 0.00000 1.93875 0.005772 0.000000 0.013766 5.63181 8.02780 11.92406 -0.000529 0.000000 0.002159 6.37848 0.00000 14.94959 0.007173 0.000000 -0.003761 0.39650 0.00000 0.94851 0.013343 0.000000 0.007178 8.96350 8.02780 10.37199 -0.004564 0.000000 -0.001593 1.55008 6.22781 14.07363 -0.006964 -0.003807 -0.009080 1.55008 9.82779 14.07363 -0.006964 0.003807 -0.009080 5.60505 5.91064 1.29202 0.010693 0.004265 -0.004197 5.60505 10.14496 1.29202 0.010693 -0.004265 -0.004197 4.40085 14.25151 11.42998 -0.003062 0.002102 -0.003155 4.40085 1.80409 11.42998 -0.003062 -0.002102 -0.003155 ----------------------------------------------------------------------------------- total drift: 0.152241 0.000000 -0.036317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0340871780 eV energy without entropy= -1367.0003863083 energy(sigma->0) = -1367.01723674 d Force = 0.2924870E-02[ 0.237E-02, 0.348E-02] d Energy = 0.3043801E-02-0.119E-03 d Force =-0.1914804E+02[-0.191E+02,-0.192E+02] d Ewald =-0.1914804E+02 0.916E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003044 1 .order -0.002925 -0.003475 -0.002374 (g-gl).g = 0.210E-01 g.g = 0.217E-01 gl.gl = 0.145E-01 g(Force) = 0.217E-01 g(Stress)= 0.000E+00 ortho =-0.398E-03 gamma = 1.45256 trial = 0.16448 opt step = 0.51920 (harmonic = 0.51920) maximal distance =0.02559315 next E = -1367.036529 (d E = -0.00549) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.9892958E-03 (-0.2578390E+00) number of electron 1119.9999844 magnetization augmentation part 69.9623100 magnetization free energy = -0.134531295865E+04 energy without entropy= -0.134527966767E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5480786E-02 (-0.5898307E-02) number of electron 1119.9999844 magnetization augmentation part 69.9408472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7973 0.7973 free energy = -0.134531843944E+04 energy without entropy= -0.134528108576E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.4046632E-02 (-0.5704142E-03) number of electron 1119.9999844 magnetization augmentation part 70.0265543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5863 0.9775 0.1952 free energy = -0.134532248607E+04 energy without entropy= -0.134530523003E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4537554E-02 (-0.1497161E-03) number of electron 1119.9999844 magnetization augmentation part 69.9517408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8431 1.3881 0.9658 0.1754 free energy = -0.134531794852E+04 energy without entropy= -0.134528252110E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3051899E-03 (-0.6143898E-03) number of electron 1119.9999844 magnetization augmentation part 69.9601744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8888 2.0467 0.9810 0.1764 0.3510 free energy = -0.134531825371E+04 energy without entropy= -0.134528449587E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.3147888E-03 (-0.2782393E-03) number of electron 1119.9999844 magnetization augmentation part 69.9593799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 2.2519 0.9375 0.9375 0.1762 0.3657 free energy = -0.134531793892E+04 energy without entropy= -0.134528410106E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.4066547E-05 (-0.1400466E-04) number of electron 1119.9999844 magnetization augmentation part 69.9593799 magnetization free energy = -0.134531794298E+04 energy without entropy= -0.134528399741E+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 -40.1445 2 -39.9748 3 -39.8706 4 -39.8706 5 -44.3273 6 -44.3273 7 -42.9694 8 -42.9694 9 -42.8990 10 -42.9151 11 -41.4884 12 -41.4884 13 -39.9438 14 -39.9438 15 -42.8266 16 -42.8266 17 -94.9019 18 -94.9019 19 -94.9100 20 -94.9100 21 -99.5649 22 -99.5649 23 -99.0718 24 -99.0718 25 -96.5379 26 -96.5379 27 -98.3765 28 -98.3765 29 -96.1696 30 -96.1696 31 -98.2294 32 -98.2294 33 -74.7457 34 -74.7457 35 -74.6995 36 -74.6995 37 -74.6579 38 -74.6579 39 -74.7839 40 -74.7839 41 -74.8425 42 -74.8425 43 -74.6194 44 -74.6194 45 -74.0703 46 -74.0703 47 -74.0577 48 -74.0577 49 -76.1912 50 -75.8571 51 -75.8571 52 -76.0830 53 -76.0830 54 -78.6623 55 -78.6623 56 -79.0451 57 -79.0451 58 -78.9772 59 -78.9772 60 -79.1855 61 -79.1855 62 -78.6731 63 -78.6731 64 -78.6942 65 -78.6942 66 -79.4068 67 -79.4068 68 -78.5330 69 -78.5330 70 -79.3581 71 -80.3300 72 -80.3300 73 -79.2987 74 -79.2987 75 -79.3217 76 -79.3217 77 -80.0315 78 -80.0315 79 -79.2563 80 -75.7107 81 -75.7107 82 -77.8607 83 -77.8607 84 -76.0008 85 -76.0008 86 -77.9229 87 -77.9229 88 -75.9641 89 -75.9641 90 -77.9518 91 -77.9518 92 -76.1885 93 -76.1885 94 -78.1234 95 -78.1234 96 -75.7268 97 -75.7268 98 -78.0576 99 -78.0576 100 -75.8476 101 -75.8476 102 -77.9380 103 -77.9380 104 -76.3349 105 -76.3349 106 -77.7383 107 -77.7383 108 -75.6575 109 -75.6575 110 -77.4313 111 -77.4313 112 -76.6768 113 -78.4968 114 -79.0224 115 -78.2254 116 -76.2317 117 -76.4897 118 -77.5541 119 -77.5541 120 -80.2234 121 -80.2234 122 -77.7186 123 -77.7186 124 -76.3142 125 -76.3142 126 -78.1834 127 -78.1834 128 -76.5693 129 -76.5693 130 -78.8253 131 -78.8253 132 -77.2041 133 -77.2041 134 -80.6396 135 -80.6396 136 -77.8039 137 -77.8039 138 -79.6314 139 -77.8025 140 -77.2340 141 -40.0384 142 -40.1707 143 -39.3558 144 -39.3558 145 -39.2848 146 -39.2848 147 -39.7246 148 -39.7246 149 -39.0780 150 -39.0780 151 -43.2961 152 -43.1423 153 -43.2982 154 -43.2982 155 -43.5329 156 -43.5329 157 -43.0937 158 -43.0937 159 -42.8871 160 -42.8871 161 -42.9597 162 -42.9597 163 -43.0934 164 -43.0934 165 -43.5648 166 -43.5648 167 -42.8465 168 -42.8465 169 -43.0613 170 -43.1533 171 -40.5543 172 -41.6084 173 -40.5363 174 -42.4982 175 -42.5929 176 -40.7714 177 -39.8481 178 -40.3100 179 -42.9154 180 -42.5559 181 -40.1824 182 -40.3759 183 -40.8858 184 -40.8858 185 -43.1891 186 -43.1891 187 -40.6154 188 -40.6154 189 -40.9336 190 -40.9336 191 -43.3652 192 -43.3652 193 -41.4883 194 -41.4883 195 -40.0257 196 -40.0257 197 -41.1802 198 -41.1802 199 -39.8763 200 -39.8763 201 -41.8380 202 -41.8380 203 -40.1575 204 -40.1575 205 -42.3019 206 -42.3019 207 -40.3608 208 -40.3608 209 -42.0760 210 -42.0760 211 -40.8221 212 -40.8221 213 -43.8781 214 -43.8781 215 -41.2326 216 -41.2326 217 -40.0195 218 -40.0195 219 -44.1045 220 -44.1045 221 -41.4653 222 -41.4653 223 -42.8777 224 -40.9985 225 -40.9888 226 -43.4713 227 -41.4358 228 -40.9360 229 -41.1265 230 -39.9740 231 -39.8518 232 -39.8518 233 -40.1003 234 -38.1482 235 -37.5456 236 -37.0410 237 -40.5443 238 -37.9922 239 -37.0525 240 -37.0525 241 -40.6122 242 -40.6122 243 -37.6551 244 -37.6551 245 -98.6320 246 -98.3137 247 -98.1400 248 -98.1400 249 -96.0938 250 -98.1083 251 -96.4575 252 -95.6816 253 -97.4345 254 -96.4338 255 -95.5347 256 -95.5347 257 -98.1785 258 -98.1785 259 -95.9187 260 -95.9187 E-fermi : -0.6552 XC(G=0): -5.2824 alpha+bet : -4.4302 Fermi energy: -0.6552167982 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8262 2.00000 2 -33.3259 2.00000 3 -33.3258 2.00000 4 -33.2539 2.00000 5 -32.8147 2.00000 6 -32.7019 2.00000 7 -32.5904 2.00000 8 -32.5901 2.00000 9 -30.8656 2.00000 10 -30.7231 2.00000 11 -30.3812 2.00000 12 -30.3812 2.00000 13 -30.2712 2.00000 14 -29.7866 2.00000 15 -29.7863 2.00000 16 -29.7806 2.00000 17 -28.0036 2.00000 18 -27.9965 2.00000 19 -27.4281 2.00000 20 -27.4225 2.00000 21 -26.7501 2.00000 22 -26.7443 2.00000 23 -26.6364 2.00000 24 -26.6309 2.00000 25 -25.1982 2.00000 26 -25.1972 2.00000 27 -24.9301 2.00000 28 -24.9235 2.00000 29 -24.8578 2.00000 30 -24.8539 2.00000 31 -24.7676 2.00000 32 -24.7657 2.00000 33 -24.5791 2.00000 34 -24.5760 2.00000 35 -24.5321 2.00000 36 -24.5266 2.00000 37 -24.2940 2.00000 38 -24.1242 2.00000 39 -24.1036 2.00000 40 -24.0964 2.00000 41 -24.0152 2.00000 42 -24.0095 2.00000 43 -23.9119 2.00000 44 -23.8264 2.00000 45 -23.8067 2.00000 46 -23.7930 2.00000 47 -23.7862 2.00000 48 -23.7521 2.00000 49 -23.6740 2.00000 50 -23.6568 2.00000 51 -23.4936 2.00000 52 -23.4735 2.00000 53 -23.3434 2.00000 54 -23.2929 2.00000 55 -23.2877 2.00000 56 -23.2815 2.00000 57 -23.2615 2.00000 58 -23.2556 2.00000 59 -23.2177 2.00000 60 -23.2137 2.00000 61 -23.1331 2.00000 62 -23.0942 2.00000 63 -23.0922 2.00000 64 -23.0114 2.00000 65 -22.9195 2.00000 66 -22.9053 2.00000 67 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-0.004276 2.56863 13.63043 6.36610 -0.025313 0.007559 0.035190 2.56863 2.42517 6.36610 -0.025313 -0.007559 0.035190 1.22223 14.32036 6.81234 0.004937 0.000091 0.010977 1.22223 1.73524 6.81234 0.004937 -0.000091 0.010977 8.02924 10.48006 7.33303 0.004042 -0.012290 -0.010429 8.02924 5.57554 7.33303 0.004042 0.012290 -0.010429 6.87310 9.67978 6.62488 -0.017343 -0.011990 -0.012319 6.87310 6.37582 6.62488 -0.017343 0.011990 -0.012319 0.73398 10.05324 3.90365 -0.004305 0.027578 0.003257 0.73398 6.00236 3.90365 -0.004305 -0.027578 0.003257 1.26068 11.20447 4.84013 -0.008195 -0.015852 -0.018837 1.26068 4.85113 4.84013 -0.008195 0.015852 -0.018837 2.45176 8.02780 1.63155 0.002606 0.000000 -0.025600 3.74185 8.02780 0.71282 0.048155 0.000000 -0.003561 0.26856 0.00000 16.01971 -0.014247 0.000000 -0.054960 5.50818 8.02780 9.82246 0.002282 0.000000 -0.003525 9.12659 0.00000 17.40400 0.058871 0.000000 -0.014243 6.41401 8.02780 8.55542 -0.008912 0.000000 -0.002754 6.22897 0.00000 6.27709 0.011912 0.000000 0.030142 1.07318 0.00000 9.61115 0.008137 0.000000 0.016706 4.97061 8.02780 16.31302 0.004707 0.000000 0.006685 9.06308 8.02780 19.85325 0.006822 0.000000 0.055929 5.75136 0.00000 7.75448 0.004747 0.000000 -0.004938 1.58985 0.00000 8.12418 0.007960 0.000000 -0.011498 4.44991 8.02780 17.79352 0.017283 0.000000 -0.001511 0.33270 8.02780 18.55283 -0.009762 0.000000 0.010893 5.63200 2.48884 12.89434 -0.005067 -0.001799 -0.004326 5.63200 13.56676 12.89434 -0.005067 0.001799 -0.004326 1.32294 2.59442 2.53188 -0.012895 0.015774 -0.004896 1.32294 13.46118 2.53188 -0.012895 -0.015774 -0.004896 0.26919 10.38128 12.79158 -0.012163 -0.001710 -0.007660 0.26919 5.67432 12.79158 -0.012163 0.001710 -0.007660 6.41445 1.96224 14.17087 -0.007271 0.001601 0.001262 6.41445 14.09336 14.17087 -0.007271 -0.001601 0.001262 0.31679 2.14179 1.42208 -0.011397 -0.012413 -0.015132 0.31679 13.91381 1.42208 -0.011397 0.012413 -0.015132 8.90845 9.95757 11.58586 0.002439 0.013784 0.006849 8.90845 6.09803 11.58586 0.002439 -0.013784 0.006849 1.25950 5.95588 16.32437 -0.000788 0.012790 -0.007349 1.25950 10.09972 16.32437 -0.000788 -0.012790 -0.007349 4.73027 13.86306 9.46580 0.005049 -0.004647 -0.010264 4.73027 2.19254 9.46580 0.005049 0.004647 -0.010264 9.53921 6.41702 17.02000 0.021311 -0.026483 -0.000608 9.53921 9.63858 17.02000 0.021311 0.026483 -0.000608 6.09085 14.26935 8.84545 0.001632 -0.013943 0.004129 6.09085 1.78625 8.84545 0.001632 0.013943 0.004129 6.93715 2.33207 17.31546 0.005324 -0.007447 0.037002 6.93715 13.72353 17.31546 0.005324 0.007447 0.037002 9.44833 9.93994 9.16700 0.005764 0.010478 -0.001936 9.44833 6.11566 9.16700 0.005764 -0.010478 -0.001936 5.78447 1.60655 16.52730 0.018817 0.005733 0.023347 5.78447 14.44905 16.52730 0.018817 -0.005733 0.023347 1.31319 9.77065 8.67824 -0.002130 0.007220 0.004999 1.31319 6.28495 8.67824 -0.002130 -0.007220 0.004999 9.28977 2.05191 13.89421 -0.003202 -0.000647 -0.000764 9.28977 14.00369 13.89421 -0.003202 0.000647 -0.000764 7.12246 2.22241 1.70622 0.000136 0.017993 -0.000245 7.12246 13.83319 1.70622 0.000136 -0.017993 -0.000245 6.19879 10.05067 11.96940 -0.005829 0.008456 -0.004731 6.19879 6.00493 11.96940 -0.005829 -0.008456 -0.004731 0.09637 3.21609 14.86978 -0.000783 0.008240 0.016614 0.09637 12.83951 14.86978 -0.000783 -0.008240 0.016614 6.72814 3.75608 1.38240 0.000550 -0.005365 0.023348 6.72814 12.29952 1.38240 0.000550 0.005365 0.023348 5.98722 11.26979 11.02620 0.002038 0.001759 0.011060 5.98722 4.78581 11.02620 0.002038 -0.001759 0.011060 5.71717 0.00000 3.79622 -0.028113 0.000000 0.072848 1.20663 0.00000 11.85843 -0.002237 0.000000 0.010270 4.65715 8.02780 13.79292 0.009072 0.000000 -0.018701 4.39156 0.00000 4.65648 0.041201 0.000000 0.007661 2.64528 0.00000 11.10060 -0.011377 0.000000 0.012000 3.30831 8.02780 14.62796 -0.014065 0.000000 -0.002963 7.99495 8.02780 1.53528 0.017977 0.000000 -0.005231 4.48265 8.02780 4.05563 0.009402 0.000000 -0.017659 5.53897 13.14703 4.35559 -0.000525 0.003446 -0.001700 5.53897 2.90857 4.35559 -0.000525 -0.003446 -0.001700 -0.00195 0.00000 4.06468 -0.004167 0.000000 0.000663 7.07429 0.00000 11.85828 0.012971 0.000000 0.003666 8.42623 8.02780 14.25116 0.006453 0.000000 -0.011420 3.36801 0.00000 14.13856 0.006614 0.000000 -0.011362 3.40959 0.00000 1.25199 -0.019200 0.000000 0.010436 2.37898 8.02780 11.68104 0.001924 0.000000 0.002719 4.42818 4.99643 14.24367 0.001165 -0.009077 0.005325 4.42818 11.05917 14.24367 0.001165 0.009077 0.005325 2.75732 5.03139 2.01202 0.001331 0.000458 0.001379 2.75732 11.02421 2.01202 0.001331 -0.000458 0.001379 1.63551 12.85936 12.02992 -0.006316 -0.002633 0.001176 1.63551 3.19624 12.02992 -0.006316 0.002633 0.001176 1.22804 8.02780 3.36234 -0.000594 0.000000 0.009850 7.45510 8.02780 4.97149 0.015881 0.000000 -0.000589 2.71712 14.13567 3.68165 -0.001537 0.001810 -0.000849 2.71712 1.91993 3.68165 -0.001537 -0.001810 -0.000849 0.18280 0.00000 13.52797 -0.008417 0.000000 0.002744 6.47147 0.00000 1.94127 0.004122 0.000000 0.016017 5.63166 8.02780 11.92323 0.001241 0.000000 0.003023 6.37832 0.00000 14.95172 0.008043 0.000000 -0.006014 0.39613 0.00000 0.94754 0.011926 0.000000 0.008776 8.96331 8.02780 10.36866 -0.005351 0.000000 -0.004732 1.54906 6.22788 14.07217 -0.004025 -0.003146 -0.003428 1.54906 9.82772 14.07217 -0.004025 0.003146 -0.003428 5.60543 5.91218 1.29201 0.001293 0.000148 -0.007533 5.60543 10.14342 1.29201 0.001293 -0.000148 -0.007533 4.39989 14.25175 11.42976 -0.003047 0.003315 -0.003770 4.39989 1.80385 11.42976 -0.003047 -0.003315 -0.003770 ----------------------------------------------------------------------------------- total drift: 0.300335 0.000000 -0.095242 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0372276715 eV energy without entropy= -1367.0032821027 energy(sigma->0) = -1367.02025489 d Force = 0.3014227E-02[ 0.908E-03, 0.512E-02] d Energy = 0.3140494E-02-0.126E-03 d Force =-0.4125194E+02[-0.412E+02,-0.413E+02] d Ewald =-0.4125195E+02 0.125E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1933369E-02 (-0.4155721E-01) number of electron 1119.9999841 magnetization augmentation part 69.9650386 magnetization free energy = -0.134531987229E+04 energy without entropy= -0.134528661682E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1366269E-02 (-0.1368021E-02) number of electron 1119.9999841 magnetization augmentation part 69.9407751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5991 0.5991 free energy = -0.134532123855E+04 energy without entropy= -0.134528322934E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.2387180E-02 (-0.8461946E-03) number of electron 1119.9999841 magnetization augmentation part 70.0175449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6121 1.0578 0.1664 free energy = -0.134532362573E+04 energy without entropy= -0.134530302711E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.2670585E-02 (-0.8547749E-04) number of electron 1119.9999841 magnetization augmentation part 69.9569805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5897 1.2616 0.3418 0.1656 free energy = -0.134532095515E+04 energy without entropy= -0.134528608230E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.2613482E-03 (-0.3420899E-03) number of electron 1119.9999841 magnetization augmentation part 69.9677426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8210 1.9170 0.8825 0.3232 0.1611 free energy = -0.134532069380E+04 energy without entropy= -0.134528801252E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.6487593E-05 (-0.1723632E-04) number of electron 1119.9999841 magnetization augmentation part 69.9677426 magnetization free energy = -0.134532070029E+04 energy without entropy= -0.134528613857E+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 -40.1405 2 -39.9742 3 -39.8733 4 -39.8733 5 -44.3287 6 -44.3287 7 -42.9705 8 -42.9705 9 -42.8981 10 -42.9121 11 -41.4876 12 -41.4876 13 -39.9407 14 -39.9407 15 -42.8231 16 -42.8231 17 -94.8975 18 -94.8975 19 -94.9123 20 -94.9123 21 -99.5652 22 -99.5652 23 -99.0711 24 -99.0711 25 -96.5365 26 -96.5365 27 -98.3742 28 -98.3742 29 -96.1698 30 -96.1698 31 -98.2281 32 -98.2281 33 -74.7478 34 -74.7478 35 -74.7047 36 -74.7047 37 -74.6493 38 -74.6493 39 -74.7740 40 -74.7740 41 -74.8470 42 -74.8470 43 -74.6220 44 -74.6220 45 -74.0681 46 -74.0681 47 -74.0581 48 -74.0581 49 -76.1911 50 -75.8549 51 -75.8549 52 -76.0881 53 -76.0881 54 -78.6581 55 -78.6581 56 -79.0476 57 -79.0476 58 -78.9748 59 -78.9748 60 -79.1874 61 -79.1874 62 -78.6647 63 -78.6647 64 -78.6952 65 -78.6952 66 -79.4055 67 -79.4055 68 -78.5413 69 -78.5413 70 -79.3573 71 -80.3308 72 -80.3308 73 -79.2999 74 -79.2999 75 -79.3215 76 -79.3215 77 -80.0332 78 -80.0332 79 -79.2582 80 -75.7119 81 -75.7119 82 -77.8558 83 -77.8558 84 -75.9968 85 -75.9968 86 -77.9249 87 -77.9249 88 -75.9668 89 -75.9668 90 -77.9534 91 -77.9534 92 -76.1851 93 -76.1851 94 -78.1180 95 -78.1180 96 -75.7257 97 -75.7257 98 -78.0569 99 -78.0569 100 -75.8465 101 -75.8465 102 -77.9332 103 -77.9332 104 -76.3322 105 -76.3322 106 -77.7338 107 -77.7338 108 -75.6567 109 -75.6567 110 -77.4366 111 -77.4366 112 -76.6781 113 -78.4965 114 -79.0239 115 -78.2243 116 -76.2303 117 -76.4854 118 -77.5540 119 -77.5540 120 -80.2241 121 -80.2241 122 -77.7174 123 -77.7174 124 -76.3120 125 -76.3120 126 -78.1815 127 -78.1815 128 -76.5688 129 -76.5688 130 -78.8267 131 -78.8267 132 -77.2031 133 -77.2031 134 -80.6411 135 -80.6411 136 -77.8025 137 -77.8025 138 -79.6339 139 -77.8020 140 -77.2321 141 -40.0406 142 -40.1683 143 -39.3577 144 -39.3577 145 -39.2825 146 -39.2825 147 -39.7366 148 -39.7366 149 -39.0884 150 -39.0884 151 -43.2961 152 -43.1422 153 -43.2978 154 -43.2978 155 -43.5344 156 -43.5344 157 -43.1026 158 -43.1026 159 -42.8907 160 -42.8907 161 -42.9580 162 -42.9580 163 -43.0880 164 -43.0880 165 -43.5700 166 -43.5700 167 -42.8538 168 -42.8538 169 -43.0654 170 -43.1526 171 -40.5418 172 -41.6122 173 -40.5536 174 -42.4981 175 -42.6030 176 -40.7683 177 -39.8513 178 -40.2920 179 -42.9171 180 -42.5548 181 -40.1851 182 -40.3722 183 -40.8847 184 -40.8847 185 -43.1956 186 -43.1956 187 -40.6154 188 -40.6154 189 -40.9354 190 -40.9354 191 -43.3600 192 -43.3600 193 -41.4915 194 -41.4915 195 -40.0234 196 -40.0234 197 -41.1815 198 -41.1815 199 -39.8776 200 -39.8776 201 -41.8334 202 -41.8334 203 -40.1576 204 -40.1576 205 -42.3024 206 -42.3024 207 -40.3593 208 -40.3593 209 -42.0784 210 -42.0784 211 -40.8225 212 -40.8225 213 -43.8843 214 -43.8843 215 -41.2333 216 -41.2333 217 -40.0155 218 -40.0155 219 -44.1043 220 -44.1043 221 -41.4628 222 -41.4628 223 -42.8923 224 -40.9964 225 -40.9840 226 -43.4828 227 -41.4391 228 -40.9322 229 -41.1259 230 -39.9751 231 -39.8524 232 -39.8524 233 -40.1006 234 -38.1471 235 -37.5435 236 -37.0397 237 -40.5448 238 -37.9916 239 -37.0514 240 -37.0514 241 -40.6144 242 -40.6144 243 -37.6535 244 -37.6535 245 -98.6316 246 -98.3142 247 -98.1397 248 -98.1397 249 -96.0932 250 -98.1052 251 -96.4562 252 -95.6834 253 -97.4365 254 -96.4331 255 -95.5331 256 -95.5331 257 -98.1806 258 -98.1806 259 -95.9173 260 -95.9173 E-fermi : -0.6549 XC(G=0): -5.2838 alpha+bet : -4.4302 Fermi energy: -0.6548644338 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8257 2.00000 2 -33.3280 2.00000 3 -33.3279 2.00000 4 -33.2544 2.00000 5 -32.8151 2.00000 6 -32.7029 2.00000 7 -32.5910 2.00000 8 -32.5907 2.00000 9 -30.8645 2.00000 10 -30.7225 2.00000 11 -30.3797 2.00000 12 -30.3796 2.00000 13 -30.2690 2.00000 14 -29.7854 2.00000 15 -29.7852 2.00000 16 -29.7792 2.00000 17 -28.0038 2.00000 18 -27.9967 2.00000 19 -27.4286 2.00000 20 -27.4231 2.00000 21 -26.7506 2.00000 22 -26.7449 2.00000 23 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-0.012370 -0.009940 8.02943 5.57665 7.33346 -0.005209 0.012370 -0.009940 6.87264 9.67905 6.62535 -0.014683 0.002816 0.002681 6.87264 6.37655 6.62535 -0.014683 -0.002816 0.002681 0.73359 10.05289 3.90379 -0.003227 0.011154 0.003852 0.73359 6.00271 3.90379 -0.003227 -0.011154 0.003852 1.26037 11.20390 4.84010 0.001031 -0.014649 -0.003254 1.26037 4.85170 4.84010 0.001031 0.014649 -0.003254 2.45151 8.02780 1.63249 0.002425 0.000000 -0.017120 3.74151 8.02780 0.71290 0.037461 0.000000 -0.001040 0.26676 0.00000 16.01980 -0.004354 0.000000 -0.001350 5.50824 8.02780 9.82189 0.003278 0.000000 0.008574 9.12663 0.00000 17.40477 0.003742 0.000000 0.012698 6.41434 8.02780 8.55530 -0.012039 0.000000 -0.001503 6.22870 0.00000 6.27765 0.001498 0.000000 0.002000 1.07304 0.00000 9.61125 0.008799 0.000000 0.013181 4.97047 8.02780 16.31323 -0.000401 0.000000 -0.009472 9.06353 8.02780 19.85397 -0.000294 0.000000 -0.001855 5.75129 0.00000 7.75475 0.002941 0.000000 -0.005684 1.58961 0.00000 8.12395 0.007824 0.000000 -0.009829 4.45007 8.02780 17.79342 0.003272 0.000000 0.007237 0.33266 8.02780 18.55298 -0.008266 0.000000 0.005668 5.63151 2.48851 12.89419 -0.003661 0.000018 -0.003962 5.63151 13.56709 12.89419 -0.003661 -0.000018 -0.003962 1.32248 2.59419 2.53174 0.000469 0.008494 0.004847 1.32248 13.46141 2.53174 0.000469 -0.008494 0.004847 0.26908 10.38096 12.79121 -0.008515 -0.003744 -0.004693 0.26908 5.67464 12.79121 -0.008515 0.003744 -0.004693 6.41373 1.96269 14.17102 -0.006315 0.000709 0.002605 6.41373 14.09291 14.17102 -0.006315 -0.000709 0.002605 0.31597 2.14150 1.42193 -0.003630 0.004058 -0.002199 0.31597 13.91410 1.42193 -0.003630 -0.004058 -0.002199 8.90835 9.95767 11.58561 -0.001116 0.003049 -0.000824 8.90835 6.09793 11.58561 -0.001116 -0.003049 -0.000824 1.25938 5.95566 16.32427 -0.000423 0.012604 -0.005534 1.25938 10.09994 16.32427 -0.000423 -0.012604 -0.005534 4.73049 13.86302 9.46575 0.000878 -0.004867 -0.002878 4.73049 2.19258 9.46575 0.000878 0.004867 -0.002878 9.53941 6.41665 17.01968 0.007927 -0.019203 -0.002091 9.53941 9.63895 17.01968 0.007927 0.019203 -0.002091 6.09104 14.26942 8.84514 -0.005530 -0.018644 0.002995 6.09104 1.78618 8.84514 -0.005530 0.018644 0.002995 6.93895 2.33251 17.31964 0.012591 -0.006389 0.036030 6.93895 13.72309 17.31964 0.012591 0.006389 0.036030 9.44869 9.93990 9.16641 0.005002 0.010344 -0.000818 9.44869 6.11570 9.16641 0.005002 -0.010344 -0.000818 5.79052 1.60592 16.52687 0.015952 0.004082 0.020726 5.79052 14.44968 16.52687 0.015952 -0.004082 0.020726 1.31325 9.77048 8.67747 0.001270 0.007096 0.004976 1.31325 6.28512 8.67747 0.001270 -0.007096 0.004976 9.28939 2.05224 13.89428 -0.002538 -0.003777 -0.001542 9.28939 14.00336 13.89428 -0.002538 0.003777 -0.001542 7.12220 2.22324 1.70667 -0.002650 -0.000554 -0.005327 7.12220 13.83236 1.70667 -0.002650 0.000554 -0.005327 6.19873 10.05083 11.96926 -0.006177 0.002254 -0.004342 6.19873 6.00477 11.96926 -0.006177 -0.002254 -0.004342 0.09619 3.21638 14.87003 -0.003962 0.007018 0.009255 0.09619 12.83922 14.87003 -0.003962 -0.007018 0.009255 6.72795 3.75674 1.38286 0.003893 -0.009253 0.026324 6.72795 12.29886 1.38286 0.003893 0.009253 0.026324 5.98691 11.26984 11.02611 0.003488 0.000752 0.013478 5.98691 4.78576 11.02611 0.003488 -0.000752 0.013478 5.71582 0.00000 3.79759 -0.012808 0.000000 0.033457 1.20615 0.00000 11.85822 0.001450 0.000000 0.005146 4.65787 8.02780 13.79293 0.004148 0.000000 -0.008570 4.39127 0.00000 4.65708 0.006496 0.000000 0.004770 2.64483 0.00000 11.10048 0.004571 0.000000 0.014192 3.30839 8.02780 14.62763 -0.005822 0.000000 -0.002532 7.99461 8.02780 1.53484 0.020971 0.000000 -0.006548 4.48351 8.02780 4.05558 0.008362 0.000000 -0.016808 5.53884 13.14730 4.35618 -0.000117 0.005280 -0.000663 5.53884 2.90830 4.35618 -0.000117 -0.005280 -0.000663 -0.00193 0.00000 4.06456 -0.004777 0.000000 0.000072 7.07393 0.00000 11.85872 0.012898 0.000000 0.000451 8.42593 8.02780 14.25063 0.006005 0.000000 -0.009634 3.36785 0.00000 14.13843 0.005969 0.000000 -0.011664 3.40912 0.00000 1.25237 -0.018160 0.000000 0.009255 2.37910 8.02780 11.68100 -0.000484 0.000000 0.002517 4.42823 4.99650 14.24384 0.000431 -0.007791 0.005039 4.42823 11.05910 14.24384 0.000431 0.007791 0.005039 2.75712 5.03160 2.01247 0.001292 0.001114 0.000462 2.75712 11.02400 2.01247 0.001292 -0.001114 0.000462 1.63513 12.85944 12.03004 -0.006560 -0.002459 0.001727 1.63513 3.19616 12.03004 -0.006560 0.002459 0.001727 1.22774 8.02780 3.36335 0.000810 0.000000 0.009454 7.45591 8.02780 4.97141 0.015389 0.000000 0.001828 2.71667 14.13562 3.68185 0.000550 0.002226 0.000697 2.71667 1.91998 3.68185 0.000550 -0.002226 0.000697 0.18226 0.00000 13.52774 -0.007832 0.000000 0.003289 6.47138 0.00000 1.94229 0.004252 0.000000 0.014601 5.63163 8.02780 11.92299 0.001387 0.000000 0.004022 6.37836 0.00000 14.95236 0.008554 0.000000 -0.006921 0.39614 0.00000 0.94731 0.010794 0.000000 0.007497 8.96318 8.02780 10.36750 -0.005273 0.000000 -0.007305 1.54867 6.22787 14.07164 -0.002131 -0.002700 -0.002042 1.54867 9.82773 14.07164 -0.002131 0.002700 -0.002042 5.60558 5.91270 1.29192 -0.000987 -0.000073 -0.008073 5.60558 10.14290 1.29192 -0.000987 0.000073 -0.008073 4.39954 14.25187 11.42965 -0.002606 0.003454 -0.002839 4.39954 1.80373 11.42965 -0.002606 -0.003454 -0.002839 ----------------------------------------------------------------------------------- total drift: 0.252871 0.000000 -0.026272 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.0398055340 eV energy without entropy= -1367.0052438134 energy(sigma->0) = -1367.02252467 d Force = 0.2556408E-02[ 0.161E-02, 0.351E-02] d Energy = 0.2577862E-02-0.215E-04 d Force =-0.1582864E+02[-0.158E+02,-0.158E+02] d Ewald =-0.1582864E+02-0.786E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002578 1 .order -0.002556 -0.003505 -0.001607 (g-gl).g = 0.109E-01 g.g = 0.136E-01 gl.gl = 0.217E-01 g(Force) = 0.136E-01 g(Stress)= 0.000E+00 ortho = 0.256E-02 gamma = 0.50313 trial = 0.23542 opt step = 0.43479 (harmonic = 0.43479) maximal distance =0.01117789 next E = -1367.040465 (d E = -0.00324) -------------------------------------------------------------------------------------------------------- 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 0.374 0.247 0.870 2 0.247 0.377 0.252 0.876 3 0.252 0.377 0.248 0.877 4 0.252 0.377 0.248 0.877 5 0.284 0.424 0.276 0.983 6 0.284 0.424 0.276 0.983 7 0.257 0.386 0.254 0.898 8 0.257 0.386 0.254 0.898 9 0.257 0.396 0.266 0.920 10 0.248 0.380 0.255 0.883 11 0.263 0.399 0.261 0.923 12 0.263 0.399 0.261 0.923 13 0.257 0.383 0.250 0.890 14 0.257 0.383 0.250 0.890 15 0.254 0.382 0.252 0.889 16 0.254 0.382 0.252 0.889 17 1.050 1.900 0.816 3.766 18 1.050 1.900 0.816 3.766 19 1.051 1.900 0.812 3.763 20 1.051 1.900 0.812 3.763 21 1.050 1.906 0.826 3.782 22 1.050 1.906 0.826 3.782 23 1.050 1.898 0.816 3.764 24 1.050 1.898 0.816 3.764 25 1.050 1.902 0.819 3.771 26 1.050 1.902 0.819 3.771 27 1.048 1.901 0.823 3.772 28 1.048 1.901 0.823 3.772 29 1.049 1.899 0.817 3.766 30 1.049 1.899 0.817 3.766 31 1.050 1.904 0.822 3.776 32 1.050 1.904 0.822 3.776 33 1.258 2.918 0.013 4.190 34 1.258 2.918 0.013 4.190 35 1.258 2.916 0.013 4.187 36 1.258 2.916 0.013 4.187 37 1.259 2.927 0.014 4.200 38 1.259 2.927 0.014 4.200 39 1.256 2.917 0.013 4.185 40 1.256 2.917 0.013 4.185 41 1.255 2.917 0.012 4.184 42 1.255 2.917 0.012 4.184 43 1.260 2.926 0.015 4.201 44 1.260 2.926 0.015 4.201 45 1.283 2.869 0.020 4.173 46 1.283 2.869 0.020 4.173 47 1.283 2.873 0.021 4.177 48 1.283 2.873 0.021 4.177 49 1.231 2.997 0.013 4.241 50 1.239 2.970 0.013 4.221 51 1.239 2.970 0.013 4.221 52 1.239 2.966 0.012 4.217 53 1.239 2.966 0.012 4.217 54 1.261 2.927 0.015 4.202 55 1.261 2.927 0.015 4.202 56 1.266 2.920 0.016 4.203 57 1.266 2.920 0.016 4.203 58 1.267 2.921 0.017 4.206 59 1.267 2.921 0.017 4.206 60 1.263 2.919 0.015 4.197 61 1.263 2.919 0.015 4.197 62 1.260 2.925 0.015 4.200 63 1.260 2.925 0.015 4.200 64 1.263 2.903 0.015 4.181 65 1.263 2.903 0.015 4.181 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 4.228 72 1.235 2.982 0.010 4.228 73 1.244 2.964 0.014 4.221 74 1.244 2.964 0.014 4.221 75 1.236 2.979 0.013 4.227 76 1.236 2.979 0.013 4.227 77 1.232 2.986 0.011 4.229 78 1.232 2.986 0.011 4.229 79 1.251 2.928 0.014 4.193 80 1.262 2.927 0.015 4.204 81 1.262 2.927 0.015 4.204 82 1.259 2.935 0.015 4.210 83 1.259 2.935 0.015 4.210 84 1.266 2.920 0.017 4.203 85 1.266 2.920 0.017 4.203 86 1.260 2.930 0.015 4.204 87 1.260 2.930 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 2.931 0.015 4.205 91 1.259 2.931 0.015 4.205 92 1.262 2.915 0.015 4.192 93 1.262 2.915 0.015 4.192 94 1.256 2.926 0.013 4.195 95 1.256 2.926 0.013 4.195 96 1.261 2.925 0.015 4.201 97 1.261 2.925 0.015 4.201 98 1.255 2.924 0.012 4.192 99 1.255 2.924 0.012 4.192 100 1.260 2.912 0.014 4.187 101 1.260 2.912 0.014 4.187 102 1.259 2.930 0.015 4.204 103 1.259 2.930 0.015 4.204 104 1.255 2.922 0.012 4.189 105 1.255 2.922 0.012 4.189 106 1.267 2.913 0.017 4.197 107 1.267 2.913 0.017 4.197 108 1.264 2.901 0.015 4.180 109 1.264 2.901 0.015 4.180 110 1.276 2.895 0.019 4.190 111 1.276 2.895 0.019 4.190 112 1.234 2.985 0.013 4.232 113 1.230 2.992 0.012 4.234 114 1.232 2.996 0.012 4.240 115 1.230 2.997 0.011 4.238 116 1.230 3.000 0.012 4.242 117 1.231 2.996 0.013 4.239 118 1.236 2.982 0.012 4.229 119 1.236 2.982 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 4.221 123 1.239 2.971 0.012 4.221 124 1.244 2.962 0.014 4.220 125 1.244 2.962 0.014 4.220 126 1.242 2.966 0.013 4.220 127 1.242 2.966 0.013 4.220 128 1.238 2.974 0.013 4.225 129 1.238 2.974 0.013 4.225 130 1.237 2.976 0.012 4.225 131 1.237 2.976 0.012 4.225 132 1.231 2.991 0.011 4.234 133 1.231 2.991 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 2.954 0.013 4.209 139 1.235 2.975 0.012 4.222 140 1.242 2.957 0.013 4.212 141 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 0.151 0.006 0.000 0.157 148 0.151 0.006 0.000 0.157 149 0.140 0.006 0.000 0.146 150 0.140 0.006 0.000 0.146 151 0.155 0.006 0.000 0.162 152 0.154 0.006 0.000 0.160 153 0.140 0.006 0.000 0.147 154 0.140 0.006 0.000 0.147 155 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 0.153 0.006 0.000 0.160 164 0.153 0.006 0.000 0.160 165 0.148 0.006 0.000 0.155 166 0.148 0.006 0.000 0.155 167 0.138 0.006 0.000 0.144 168 0.138 0.006 0.000 0.144 169 0.153 0.006 0.000 0.159 170 0.155 0.006 0.000 0.161 171 0.155 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 0.155 0.006 0.000 0.162 175 0.148 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 0.148 198 0.142 0.006 0.000 0.148 199 0.149 0.006 0.000 0.156 200 0.149 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 0.152 0.006 0.000 0.158 204 0.152 0.006 0.000 0.158 205 0.148 0.006 0.000 0.155 206 0.148 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 0.146 0.006 0.000 0.152 214 0.146 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 0.144 0.006 0.000 0.151 224 0.143 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 2.026 5.965 0.147 8.138 230 2.049 6.039 0.254 8.342 231 2.058 6.064 0.292 8.414 232 2.058 6.064 0.292 8.414 233 2.031 6.007 0.203 8.241 234 2.035 6.014 0.210 8.259 235 2.042 6.034 0.255 8.331 236 2.060 6.069 0.300 8.429 237 2.040 5.991 0.178 8.209 238 2.051 6.047 0.256 8.354 239 2.049 6.054 0.280 8.383 240 2.049 6.054 0.280 8.383 241 2.038 6.003 0.203 8.244 242 2.038 6.003 0.203 8.244 243 2.040 6.036 0.250 8.326 244 2.040 6.036 0.250 8.326 245 1.320 2.844 0.003 4.167 246 1.319 2.848 0.003 4.170 247 1.318 2.850 0.002 4.171 248 1.318 2.850 0.002 4.171 249 1.318 2.855 0.003 4.176 250 1.320 2.836 0.002 4.158 251 1.318 2.854 0.003 4.175 252 1.318 2.852 0.003 4.172 253 1.319 2.839 0.002 4.160 254 1.318 2.839 0.002 4.160 255 1.318 2.858 0.003 4.179 256 1.318 2.858 0.003 4.179 257 1.320 2.842 0.003 4.164 258 1.320 2.842 0.003 4.164 259 1.317 2.855 0.003 4.175 260 1.317 2.855 0.003 4.175 -------------------------------------------------- tot 223.00 496.86 22.64 742.51 total amount of memory used by VASP MPI-rank0 341389. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 34909. kBytes fftplans : 19271. kBytes grid : 96233. kBytes one-center: 2109. kBytes wavefun : 158867. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 166596.578 User time (sec): 162491.594 System time (sec): 4104.988 Elapsed time (sec): 167023.131 Maximum memory used (kb): 529828. Average memory used (kb): N/A Minor page faults: 6656262 Major page faults: 0 Voluntary context switches: 83174