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 2023.06.05 09:38:43 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_110_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_110_0.05_D2_normal_700_real_211_ 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 0.279 0.599 0.346- 40 2.03 71 2.09 35 2.11 45 2.13 232 4.01 2 0.000 0.250 0.458- 120 2.05 72 2.05 109 2.07 63 2.07 56 2.10 98 2.10 231 3.69 239 3.69 3 0.279 0.099 0.346- 77 2.03 117 2.09 53 2.11 84 2.13 239 4.01 4 0.229 0.399 0.568- 78 2.03 66 2.07 41 2.08 118 2.08 54 2.11 86 2.14 241 4.01 5 0.771 0.601 0.347- 33 2.03 67 2.07 42 2.08 37 2.08 55 2.11 6 0.950 0.300 0.680- 135 2.03 134 2.03 90 2.09 49 2.09 47 2.09 242 4.02 7 0.500 0.500 0.458- 105 2.08 62 2.08 51 2.08 52 2.08 93 2.08 34 2.08 237 3.91 230 3.91 8 0.000 0.750 0.458- 73 2.05 119 2.05 64 2.07 108 2.07 97 2.10 57 2.10 238 3.69 232 3.69 9 0.950 0.550 0.680- 121 2.04 122 2.04 111 2.08 110 2.08 100 2.10 99 2.10 241 3.68 240 3.68 10 0.229 0.899 0.568- 125 2.03 112 2.07 79 2.08 138 2.08 94 2.11 127 2.14 244 4.01 11 0.771 0.101 0.347- 38 2.03 113 2.07 80 2.08 69 2.08 95 2.11 12 0.721 0.401 0.570- 39 2.03 115 2.08 82 2.08 70 2.09 96 2.11 44 2.13 231 4.01 13 0.950 0.800 0.680- 107 2.03 106 2.03 128 2.09 89 2.09 87 2.09 235 4.02 14 0.500 0.000 0.458- 133 2.08 104 2.08 91 2.08 92 2.08 129 2.08 50 2.08 243 3.91 236 3.91 15 0.950 0.050 0.680- 74 2.04 139 2.04 136 2.08 65 2.08 131 2.10 58 2.10 244 3.68 233 3.68 16 0.721 0.901 0.570- 76 2.03 137 2.08 126 2.08 116 2.09 130 2.11 83 2.13 238 4.01 17 0.515 0.510 0.338- 36 1.47 33 1.49 35 1.49 34 1.51 230 3.45 18 0.959 0.311 0.561- 44 1.48 41 1.49 56 1.49 47 1.50 231 3.50 242 3.56 19 0.041 0.689 0.354- 45 1.48 42 1.49 57 1.49 48 1.50 232 3.50 234 3.56 20 0.924 0.174 0.714- 43 1.48 46 1.48 58 1.49 49 1.51 233 3.51 242 3.57 21 0.515 0.010 0.338- 59 1.47 38 1.49 53 1.49 50 1.51 236 3.45 22 0.480 0.373 0.490- 60 1.47 39 1.48 54 1.50 51 1.52 231 3.45 230 3.46 23 0.520 0.627 0.425- 61 1.47 40 1.48 55 1.50 52 1.52 232 3.45 237 3.46 24 0.959 0.811 0.561- 83 1.48 79 1.49 97 1.49 87 1.50 238 3.50 235 3.56 25 0.041 0.189 0.354- 84 1.48 80 1.49 98 1.49 88 1.50 239 3.50 229 3.56 26 0.924 0.674 0.714- 81 1.48 85 1.48 99 1.49 89 1.51 240 3.51 235 3.57 27 0.976 0.426 0.647- 82 1.48 86 1.48 100 1.49 90 1.51 241 3.51 28 0.480 0.873 0.490- 101 1.47 76 1.48 94 1.50 91 1.52 238 3.45 236 3.46 29 0.520 0.127 0.425- 102 1.47 77 1.48 95 1.50 92 1.52 239 3.45 243 3.46 30 0.485 0.490 0.577- 103 1.47 78 1.49 96 1.49 93 1.51 237 3.45 241 3.47 31 0.976 0.926 0.647- 126 1.48 127 1.48 131 1.49 128 1.51 244 3.51 32 0.485 0.990 0.577- 132 1.47 125 1.49 130 1.49 129 1.51 243 3.45 244 3.47 33 0.610 0.554 0.320- 17 1.49 5 2.03 34 0.564 0.495 0.387- 17 1.51 7 2.08 230 2.85 35 0.370 0.527 0.342- 17 1.49 1 2.11 36 0.518 0.464 0.307- 17 1.47 230 2.85 37 0.846 0.538 0.384- 141 0.98 142 0.99 5 2.08 38 0.610 0.054 0.320- 21 1.49 11 2.03 39 0.562 0.362 0.534- 22 1.48 12 2.03 231 2.89 40 0.438 0.638 0.382- 23 1.48 1 2.03 232 2.89 41 0.057 0.353 0.542- 18 1.49 4 2.08 42 0.943 0.647 0.374- 19 1.49 5 2.08 43 0.009 0.161 0.756- 20 1.48 44 0.817 0.329 0.566- 18 1.48 12 2.13 231 2.83 45 0.183 0.671 0.349- 19 1.48 1 2.13 232 2.83 46 0.781 0.183 0.729- 20 1.48 233 2.83 47 0.010 0.293 0.609- 18 1.50 6 2.09 242 2.90 48 0.990 0.707 0.307- 19 1.50 234 2.90 49 0.993 0.222 0.689- 20 1.51 6 2.09 242 2.90 50 0.564 0.995 0.387- 21 1.51 14 2.08 236 2.85 51 0.546 0.423 0.467- 22 1.52 7 2.08 230 2.85 52 0.454 0.577 0.448- 23 1.52 7 2.08 237 2.85 53 0.370 0.027 0.342- 21 1.49 3 2.11 54 0.333 0.380 0.505- 22 1.50 4 2.11 55 0.667 0.620 0.410- 23 1.50 5 2.11 56 0.954 0.264 0.530- 18 1.49 2 2.10 242 2.93 231 3.00 57 0.046 0.736 0.386- 19 1.49 8 2.10 234 2.93 232 3.00 58 0.920 0.130 0.678- 20 1.49 15 2.10 242 2.95 233 3.01 59 0.518 0.964 0.307- 21 1.47 236 2.85 60 0.485 0.330 0.456- 22 1.47 230 2.86 239 2.86 231 2.86 61 0.515 0.670 0.459- 23 1.47 237 2.86 238 2.86 232 2.86 62 0.299 0.473 0.437- 144 0.97 143 0.98 7 2.08 63 0.859 0.303 0.439- 148 0.99 145 1.00 2 2.07 231 2.95 64 0.141 0.697 0.477- 149 0.99 146 1.00 8 2.07 232 2.95 65 0.793 0.040 0.732- 150 0.99 147 1.00 15 2.08 233 2.93 66 0.288 0.334 0.604- 151 0.99 154 0.99 4 2.07 67 0.712 0.666 0.311- 152 0.99 155 0.99 5 2.07 68 0.261 0.225 0.725- 156 0.98 153 0.99 69 0.846 0.038 0.384- 157 0.98 160 0.99 11 2.08 70 0.818 0.428 0.507- 158 0.98 161 0.98 12 2.09 71 0.182 0.572 0.409- 159 0.98 162 0.98 1 2.09 72 0.162 0.307 0.453- 166 0.98 163 0.99 2 2.05 239 2.90 73 0.838 0.693 0.462- 167 0.98 164 0.99 8 2.05 238 2.90 74 0.100 0.056 0.732- 168 0.98 165 0.99 15 2.04 244 2.90 75 0.375 0.294 0.305- 170 0.98 169 0.99 239 3.19 76 0.562 0.862 0.534- 28 1.48 16 2.03 238 2.89 77 0.438 0.138 0.382- 29 1.48 3 2.03 239 2.89 78 0.390 0.446 0.596- 30 1.49 4 2.03 241 2.89 79 0.057 0.853 0.542- 24 1.49 10 2.08 80 0.943 0.147 0.374- 25 1.49 11 2.08 81 0.009 0.661 0.756- 26 1.48 82 0.891 0.439 0.605- 27 1.48 12 2.08 83 0.817 0.829 0.566- 24 1.48 16 2.13 238 2.83 84 0.183 0.171 0.349- 25 1.48 3 2.13 239 2.83 85 0.781 0.683 0.729- 26 1.48 240 2.83 86 0.119 0.417 0.632- 27 1.48 4 2.14 241 2.83 87 0.010 0.793 0.609- 24 1.50 13 2.09 235 2.90 88 0.990 0.207 0.307- 25 1.50 229 2.90 89 0.993 0.722 0.689- 26 1.51 13 2.09 235 2.90 90 0.907 0.378 0.672- 27 1.51 6 2.09 91 0.546 0.923 0.467- 28 1.52 14 2.08 236 2.85 92 0.454 0.077 0.448- 29 1.52 14 2.08 243 2.85 93 0.436 0.505 0.528- 30 1.51 7 2.08 237 2.85 94 0.333 0.880 0.505- 28 1.50 10 2.11 95 0.667 0.120 0.410- 29 1.50 11 2.11 96 0.630 0.473 0.574- 30 1.49 12 2.11 97 0.954 0.764 0.530- 24 1.49 8 2.10 235 2.93 238 3.00 98 0.046 0.236 0.386- 25 1.49 2 2.10 229 2.93 239 3.00 99 0.920 0.630 0.678- 26 1.49 9 2.10 235 2.95 240 3.01 100 0.980 0.470 0.682- 27 1.49 9 2.10 241 3.01 101 0.485 0.830 0.456- 28 1.47 236 2.86 232 2.86 238 2.86 102 0.515 0.170 0.459- 29 1.47 243 2.86 231 2.86 239 2.86 103 0.482 0.536 0.609- 30 1.47 237 2.85 240 2.86 241 2.88 104 0.299 0.973 0.437- 173 0.97 171 0.98 14 2.08 105 0.701 0.527 0.478- 174 0.97 172 0.98 7 2.08 106 0.748 0.778 0.664- 177 0.97 175 1.00 13 2.03 107 0.152 0.822 0.696- 178 0.97 176 1.00 13 2.03 108 0.859 0.803 0.439- 183 0.99 179 1.00 8 2.07 238 2.95 109 0.141 0.197 0.477- 184 0.99 180 1.00 2 2.07 239 2.95 110 0.793 0.540 0.732- 185 0.99 181 1.00 9 2.08 240 2.93 111 0.107 0.560 0.629- 186 0.99 182 1.00 9 2.08 241 2.93 112 0.288 0.834 0.604- 187 0.99 191 0.99 10 2.07 113 0.712 0.166 0.311- 188 0.99 192 0.99 11 2.07 114 0.261 0.725 0.725- 193 0.98 189 0.99 115 0.639 0.375 0.635- 194 0.98 190 0.99 12 2.08 116 0.818 0.928 0.507- 195 0.98 198 0.98 16 2.09 117 0.182 0.072 0.409- 196 0.98 199 0.98 3 2.09 118 0.154 0.462 0.532- 197 0.98 200 0.99 4 2.08 119 0.162 0.807 0.453- 205 0.98 201 0.99 8 2.05 232 2.90 120 0.838 0.193 0.462- 206 0.98 202 0.99 2 2.05 231 2.90 121 0.100 0.556 0.732- 207 0.98 203 0.99 9 2.04 241 2.90 122 0.800 0.544 0.628- 208 0.98 204 0.99 9 2.04 240 2.90 123 0.375 0.794 0.305- 211 0.98 209 0.99 232 3.19 124 0.625 0.706 0.610- 212 0.98 210 0.99 238 3.19 240 3.19 125 0.390 0.946 0.596- 32 1.49 10 2.03 244 2.89 126 0.891 0.939 0.605- 31 1.48 16 2.08 127 0.119 0.917 0.632- 31 1.48 10 2.14 244 2.83 128 0.907 0.878 0.672- 31 1.51 13 2.09 129 0.436 0.005 0.528- 32 1.51 14 2.08 243 2.85 130 0.630 0.973 0.574- 32 1.49 16 2.11 131 0.980 0.970 0.682- 31 1.49 15 2.10 244 3.01 132 0.482 0.036 0.609- 32 1.47 243 2.85 233 2.86 244 2.88 133 0.701 0.027 0.478- 214 0.97 213 0.98 14 2.08 134 0.748 0.278 0.664- 217 0.97 215 1.00 6 2.03 135 0.152 0.322 0.696- 218 0.97 216 1.00 6 2.03 136 0.107 0.060 0.629- 220 0.99 219 1.00 15 2.08 244 2.93 137 0.639 0.875 0.635- 222 0.98 221 0.99 16 2.08 138 0.154 0.962 0.532- 223 0.98 224 0.99 10 2.08 139 0.800 0.044 0.628- 226 0.98 225 0.99 15 2.04 233 2.90 140 0.625 0.206 0.610- 228 0.98 227 0.99 231 3.19 233 3.19 141 0.923 0.520 0.371- 37 0.98 142 0.766 0.512 0.388- 37 0.99 143 0.284 0.443 0.415- 62 0.98 144 0.208 0.483 0.445- 62 0.97 145 0.787 0.290 0.415- 63 1.00 146 0.213 0.710 0.500- 64 1.00 147 0.717 0.012 0.724- 65 1.00 148 0.885 0.340 0.429- 63 0.99 149 0.115 0.660 0.487- 64 0.99 150 0.809 0.037 0.766- 65 0.99 151 0.336 0.309 0.584- 66 0.99 152 0.664 0.691 0.331- 67 0.99 153 0.308 0.198 0.707- 68 0.99 154 0.196 0.315 0.611- 66 0.99 155 0.804 0.685 0.305- 67 0.99 156 0.174 0.228 0.708- 68 0.98 157 0.923 0.020 0.371- 69 0.98 158 0.896 0.411 0.493- 70 0.98 159 0.104 0.589 0.423- 71 0.98 160 0.766 0.012 0.388- 69 0.99 161 0.744 0.427 0.482- 70 0.98 162 0.256 0.573 0.433- 71 0.98 163 0.177 0.329 0.424- 72 0.99 164 0.823 0.671 0.492- 73 0.99 165 0.103 0.029 0.757- 74 0.99 166 0.207 0.329 0.479- 72 0.98 167 0.793 0.671 0.437- 73 0.98 168 0.147 0.088 0.746- 74 0.98 169 0.340 0.322 0.326- 75 0.99 170 0.477 0.296 0.307- 75 0.98 171 0.284 0.943 0.415- 104 0.98 172 0.716 0.557 0.500- 105 0.98 173 0.208 0.983 0.445- 104 0.97 174 0.792 0.517 0.470- 105 0.97 175 0.710 0.749 0.643- 106 1.00 176 0.190 0.851 0.718- 107 1.00 177 0.665 0.794 0.676- 106 0.97 178 0.235 0.806 0.685- 107 0.97 179 0.787 0.790 0.415- 108 1.00 180 0.213 0.210 0.500- 109 1.00 181 0.717 0.512 0.724- 110 1.00 182 0.183 0.588 0.636- 111 1.00 183 0.885 0.840 0.429- 108 0.99 184 0.115 0.160 0.487- 109 0.99 185 0.809 0.537 0.766- 110 0.99 186 0.091 0.563 0.594- 111 0.99 187 0.336 0.809 0.584- 112 0.99 188 0.664 0.191 0.331- 113 0.99 189 0.308 0.698 0.707- 114 0.99 190 0.592 0.402 0.653- 115 0.99 191 0.196 0.815 0.611- 112 0.99 192 0.804 0.185 0.305- 113 0.99 193 0.174 0.728 0.708- 114 0.98 194 0.726 0.372 0.653- 115 0.98 195 0.896 0.911 0.493- 116 0.98 196 0.104 0.089 0.423- 117 0.98 197 0.077 0.480 0.544- 118 0.98 198 0.744 0.927 0.482- 116 0.98 199 0.256 0.073 0.433- 117 0.98 200 0.234 0.488 0.527- 118 0.99 201 0.177 0.829 0.424- 119 0.99 202 0.823 0.171 0.492- 120 0.99 203 0.103 0.529 0.757- 121 0.99 204 0.797 0.571 0.603- 122 0.99 205 0.207 0.829 0.479- 119 0.98 206 0.793 0.171 0.437- 120 0.98 207 0.147 0.588 0.746- 121 0.98 208 0.753 0.512 0.614- 122 0.98 209 0.340 0.822 0.326- 123 0.99 210 0.660 0.678 0.590- 124 0.99 211 0.477 0.796 0.307- 123 0.98 212 0.523 0.704 0.609- 124 0.98 213 0.716 0.057 0.500- 133 0.98 214 0.792 0.017 0.470- 133 0.97 215 0.710 0.249 0.643- 134 1.00 216 0.190 0.351 0.718- 135 1.00 217 0.665 0.294 0.676- 134 0.97 218 0.235 0.306 0.685- 135 0.97 219 0.183 0.088 0.636- 136 1.00 220 0.091 0.063 0.594- 136 0.99 221 0.592 0.902 0.653- 137 0.99 222 0.726 0.872 0.653- 137 0.98 223 0.077 0.980 0.544- 138 0.98 224 0.234 0.988 0.527- 138 0.99 225 0.797 0.071 0.603- 139 0.99 226 0.753 0.012 0.614- 139 0.98 227 0.660 0.178 0.590- 140 0.99 228 0.523 0.204 0.609- 140 0.98 229 0.950 0.317 0.322- 88 2.90 98 2.93 255 3.28 246 3.29 245 3.34 25 3.56 230 4.28 230 0.586 0.385 0.373- 36 2.85 34 2.85 51 2.85 60 2.86 246 3.14 255 3.20 245 3.25 17 3.45 22 3.46 7 3.91 229 4.28 239 4.29 231 0.647 0.260 0.508- 44 2.83 102 2.86 60 2.86 39 2.89 120 2.90 63 2.95 56 3.00 247 3.13 140 3.19 22 3.45 18 3.50 2 3.69 239 3.97 12 4.01 243 4.29 232 0.353 0.740 0.408- 45 2.83 101 2.86 61 2.86 40 2.89 119 2.90 64 2.95 57 3.00 248 3.13 123 3.19 23 3.45 19 3.50 8 3.69 238 3.97 1 4.01 236 4.29 233 0.609 0.106 0.679- 46 2.83 132 2.86 139 2.90 65 2.93 58 3.01 249 3.11 140 3.19 20 3.51 15 3.68 244 4.00 243 4.26 234 0.950 0.817 0.322- 48 2.90 57 2.93 248 3.28 252 3.29 250 3.34 19 3.56 236 4.28 235 0.050 0.683 0.594- 87 2.90 89 2.90 97 2.93 99 2.95 256 3.26 254 3.28 253 3.29 251 3.34 24 3.56 26 3.57 13 4.02 237 4.28 236 0.586 0.885 0.373- 59 2.85 50 2.85 91 2.85 101 2.86 252 3.14 248 3.20 250 3.25 21 3.45 28 3.46 14 3.91 234 4.28 232 4.29 237 0.414 0.615 0.543- 103 2.85 93 2.85 52 2.85 61 2.86 253 3.14 254 3.20 256 3.20 251 3.25 30 3.45 23 3.46 7 3.91 240 4.26 235 4.28 238 4.29 238 0.647 0.760 0.508- 83 2.83 61 2.86 101 2.86 76 2.89 73 2.90 108 2.95 97 3.00 254 3.13 124 3.19 28 3.45 24 3.50 8 3.69 232 3.97 16 4.01 237 4.29 239 0.353 0.240 0.408- 84 2.83 60 2.86 102 2.86 77 2.89 72 2.90 109 2.95 98 3.00 255 3.13 75 3.19 29 3.45 25 3.50 2 3.69 231 3.97 3 4.01 230 4.29 240 0.609 0.606 0.679- 85 2.83 103 2.86 122 2.90 110 2.93 99 3.01 256 3.11 124 3.19 26 3.51 9 3.68 241 4.00 237 4.26 241 0.291 0.494 0.682- 86 2.83 103 2.88 78 2.89 121 2.90 111 2.93 100 3.01 257 3.11 30 3.47 27 3.51 9 3.68 240 4.00 4 4.01 242 0.050 0.183 0.594- 47 2.90 49 2.90 56 2.93 58 2.95 249 3.26 247 3.28 259 3.29 258 3.34 18 3.56 20 3.57 6 4.02 243 4.28 243 0.414 0.115 0.543- 132 2.85 129 2.85 92 2.85 102 2.86 259 3.14 247 3.20 249 3.20 258 3.25 32 3.45 29 3.46 14 3.91 233 4.26 242 4.28 231 4.29 244 0.291 0.994 0.682- 127 2.83 132 2.88 125 2.89 74 2.90 136 2.93 131 3.01 260 3.11 32 3.47 31 3.51 15 3.68 233 4.00 10 4.01 245 0.248 0.375 0.365- 230 3.25 229 3.34 246 0.904 0.415 0.394- 230 3.14 229 3.29 247 0.346 0.235 0.549- 231 3.13 243 3.20 242 3.28 248 0.654 0.765 0.366- 232 3.13 236 3.20 234 3.28 249 0.324 0.146 0.648- 233 3.11 243 3.20 242 3.26 250 0.248 0.875 0.365- 236 3.25 234 3.34 251 0.752 0.625 0.550- 237 3.25 235 3.34 252 0.904 0.915 0.394- 236 3.14 234 3.29 253 0.096 0.585 0.521- 237 3.14 235 3.29 254 0.346 0.735 0.549- 238 3.13 237 3.20 235 3.28 255 0.654 0.265 0.366- 239 3.13 230 3.20 229 3.28 256 0.324 0.646 0.648- 240 3.11 237 3.20 235 3.26 257 0.576 0.454 0.712- 241 3.11 258 0.752 0.125 0.550- 243 3.25 242 3.34 259 0.096 0.085 0.521- 243 3.14 242 3.29 260 0.576 0.954 0.712- 244 3.11 LATTYP: Found a simple monoclinic cell. ALAT = 9.6018300000 B/A-ratio = 2.9161107830 C/A-ratio = 2.6612739441 COS(beta) = -0.0825386075 Lattice vectors: A1 = ( 9.6018300000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, -28.0000000000) A3 = ( -2.1091172900, 25.4659094400, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a simple monoclinic cell. ALAT = 9.6018300000 B/A-ratio = 2.9161107830 C/A-ratio = 1.3306369721 COS(beta) = -0.0825386075 Lattice vectors: A1 = ( 9.6018300000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, -28.0000000000) A3 = ( -1.0545586450, 12.7329547200, 0.0000000000) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple monoclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a simple monoclinic cell. ALAT = 9.6018300000 B/A-ratio = 2.9161107830 C/A-ratio = 1.3306369721 COS(beta) = -0.0825386075 Lattice vectors: A1 = ( 9.6018300000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, -28.0000000000) A3 = ( -1.0545586450, 12.7329547200, 0.0000000000) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple monoclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 2 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3423.2707 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 0.000000000 0.000000000-28.000000000 0.000000000 0.000000000 -0.035714286 -1.054558645 12.732954720 0.000000000 0.000000000 0.078536367 0.000000000 length of vectors 9.601830000 28.000000000 12.776549997 0.104503393 0.035714286 0.078536367 position of ions in fractional coordinates (direct lattice) 0.278723570 0.654385040 0.198188420 1.000000000 0.542285710 0.500000000 0.228683460 0.431649350 0.797867520 0.771316540 0.652922080 0.202132480 0.950000000 0.319728570 0.600000000 0.500000000 0.542285710 1.000000000 0.950000000 0.319728570 0.100000000 0.721276430 0.430186390 0.801811580 0.514620190 0.661873260 0.019753660 0.958720110 0.438713520 0.621513820 0.041279890 0.645857910 0.378486180 0.924491130 0.286355470 0.347682040 0.480404780 0.509575570 0.746030360 0.519595220 0.574995860 0.253969640 0.975508870 0.353101670 0.852317960 0.485379810 0.422698170 0.980246340 0.610318700 0.680415970 0.108323880 0.564360150 0.613034750 0.989516860 0.370011630 0.658424680 0.054119960 0.518051360 0.693387610 0.928119040 0.845851410 0.616172430 0.076422440 0.562247260 0.466443150 0.723752420 0.437752740 0.618128280 0.276247580 0.056604030 0.458372590 0.706827400 0.943395970 0.626198840 0.293172600 0.008543740 0.244449370 0.322345060 0.817229530 0.433750460 0.657656780 0.182770470 0.650820970 0.342343220 0.780724270 0.271260340 0.365614700 0.010434270 0.391075910 0.586587360 0.989565730 0.693495520 0.413412640 0.992540740 0.311429260 0.443439140 0.546334970 0.532802110 0.845315440 0.453665030 0.551769320 0.154684560 0.333289300 0.494968350 0.760341340 0.666710700 0.589603080 0.239658660 0.953843850 0.470298650 0.527527380 0.046156150 0.614272780 0.472472620 0.920498370 0.321873160 0.260763540 0.484503340 0.544060570 0.659734880 0.515496660 0.540510850 0.340265120 0.299361030 0.562677430 0.945025220 0.858848070 0.561150510 0.606736920 0.141151930 0.523420920 0.393263080 0.793088550 0.268445480 0.080660760 0.288323310 0.395774670 0.667325920 0.711676690 0.688796760 0.332674080 0.261089170 0.274551620 0.449452800 0.818289770 0.493491650 0.855929360 0.181710230 0.591079780 0.144070640 0.162299490 0.546933650 0.614551640 0.837700510 0.537637780 0.385448360 0.099591270 0.267810410 0.112885900 0.374917100 0.694922550 0.588500720 0.389681300 0.404155460 0.891676120 0.891456260 0.395007770 0.877654940 0.119275730 0.368196800 0.834385300 0.907459260 0.328027880 0.756560860 0.435639850 0.471536680 0.010483140 0.629988370 0.426146750 0.945880040 0.979501630 0.317583990 0.939236460 0.481948640 0.391183820 0.071880960 0.700638970 0.521894000 0.054974780 0.747521520 0.335732970 0.556853160 0.152478480 0.303724170 0.643146840 0.106911450 0.371011660 0.119339240 0.638910830 0.364905520 0.750547200 0.154148590 0.468399000 0.923577560 0.800408730 0.371646730 0.087114100 0.625082900 0.389648870 0.411499280 0.922986160 0.628709380 0.039350060 0.765574070 0.611839510 0.023921260 0.283568180 0.584724990 0.885586380 0.207504310 0.554589700 0.966829240 0.786581310 0.584805960 0.579550840 0.213418690 0.499765470 0.420449160 0.717163040 0.275815310 0.024204660 0.885241900 0.571197980 0.680309580 0.114758100 0.513373450 0.319690420 0.809416380 0.233687750 0.073705420 0.335614390 0.415911450 0.617278620 0.664385610 0.668659980 0.382721380 0.307956230 0.292801040 0.396013360 0.195662480 0.389315430 0.630046620 0.804337520 0.695256000 0.369953380 0.173897640 0.292437020 0.455927900 0.895751880 0.507485710 0.821475820 0.104248120 0.577085720 0.178524180 0.744430680 0.517727260 0.854774140 0.255569320 0.566844170 0.145225860 0.177454670 0.576075260 0.658293400 0.822545330 0.508496160 0.341706600 0.102515880 0.242512010 0.058783080 0.207394310 0.521449640 0.658038240 0.792605690 0.563121790 0.341961760 0.147207760 0.253550710 0.176545840 0.339937970 0.674352460 0.643956400 0.477254360 0.693333010 0.592786020 0.716431820 0.499846430 0.114413620 0.792495690 0.529981730 0.033170760 0.710278080 0.357192560 0.498999460 0.189721920 0.282264590 0.701000540 0.664709950 0.324175830 0.588010480 0.235290050 0.315281320 0.611989520 0.182836960 0.363641840 0.175795340 0.090583620 0.405769390 0.126294580 0.592043770 0.346656100 0.803986640 0.726102360 0.347020120 0.744072100 0.077013840 0.455862050 0.960649940 0.234425930 0.472731920 0.976078740 0.797484120 0.396945130 0.141216920 0.752792240 0.385906440 0.023454160 0.660062030 0.410218970 0.356043600 0.522745640 0.391238410 0.407213980 0.950150380 0.678269040 0.633397540 0.586127700 0.627306680 0.770788840 0.647044690 0.492391400 0.519581560 0.352955310 0.592180030 0.480418440 0.608537730 0.320991400 0.211525840 0.049849620 0.406302380 0.366602460 0.413872300 0.457264750 0.229211160 0.291462270 0.318465740 0.988474160 0.247598630 0.634987160 0.750082740 0.904238070 0.605533590 0.829487720 0.346323630 0.450635360 0.469663160 0.653676370 0.633936070 0.530336840 0.324065670 0.351562000 0.291599500 0.752401370 0.449584260 0.249917260 0.095761930 0.479037840 0.170512280 0.575934330 0.287895140 0.908400500 ion indices of the primitive-cell ions primitive index ion index 1 1 2 8 3 4 4 5 5 13 6 7 7 9 8 12 9 17 10 24 11 19 12 26 13 22 14 23 15 27 16 30 17 33 18 34 19 35 20 36 21 37 22 39 23 40 24 41 25 42 26 81 27 83 28 45 29 85 30 87 31 48 32 89 33 51 34 52 35 54 36 55 37 97 38 57 39 99 40 101 41 61 42 62 43 108 44 64 45 110 46 112 47 67 48 114 49 70 50 71 51 119 52 73 53 121 54 123 55 78 56 82 57 86 58 90 59 93 60 96 61 100 62 103 63 105 64 106 65 107 66 111 67 115 68 118 69 122 70 124 71 141 72 142 73 143 74 144 75 179 76 146 77 181 78 183 79 149 80 185 81 187 82 152 83 189 84 191 85 155 86 193 87 158 88 159 89 161 90 162 91 201 92 164 93 203 94 205 95 167 96 207 97 209 98 211 99 172 100 174 101 175 102 216 103 177 104 178 105 182 106 186 107 190 108 194 109 197 110 200 111 204 112 208 113 210 114 212 115 234 116 230 117 238 118 232 119 240 120 235 121 237 122 241 123 245 124 246 125 254 126 248 127 256 128 251 129 253 130 257 ---------------------------------------------------------------------------------------- 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 0.004312782 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000 1.000000000 Length of vectors 0.052251697 0.039268183 0.035714286 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 0.004313 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 = 2720 max aug-charges IRDMAX= 14232 dimension x,y,z NGX = 64 NGY = 168 NGZ = 192 dimension x,y,z NGXF= 128 NGYF= 336 NGZF= 384 support grid NGXF= 128 NGYF= 336 NGZF= 384 ions per type = 16 16 108 88 16 16 NGX,Y,Z is equivalent to a cutoff of 11.08, 10.93, 11.40 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.16, 21.86, 22.80 a.u. SYSTEM = kainite_110_0.05_D2_normal_700_real_211_ POSCAR = kainite_110_0.05_D2_normal_700_real_211_ 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 55.13 60.40*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. = 26.33 177.70 Fermi-wavevector in a.u.,A,eV,Ry = 0.895345 1.691957 10.907011 0.801643 Thomas-Fermi vector in A = 2.017665 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 : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.05207341 0.00431278 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) 0.27872357 0.59909421 0.34561496 0.00000000 0.25000000 0.45771429 0.27872357 0.09909421 0.34561496 0.22868346 0.39893376 0.56835065 0.77131654 0.60106624 0.34707792 0.95000000 0.30000000 0.68027143 0.50000000 0.50000000 0.45771429 0.00000000 0.75000000 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8.01111539 17.99691915 8.58212544 9.06257487 5.64629049 19.27998072 3.32082801 25.33242809 10.83502700 4.35438080 10.76336322 13.08154092 3.13833191 14.70254622 12.55045904 3.49571610 0.68910700 9.56410896 2.39836267 9.68139185 14.14088620 5.09435004 15.78451759 11.49111376 8.60233794 6.71698224 14.83163780 -1.10962523 18.74892720 10.80036216 8.56347842 3.32029035 18.98755152 2.94092649 24.55065243 8.58514692 3.95638958 8.40037435 12.76630404 3.53632313 17.06553509 12.86569620 1.87782920 12.03296334 12.24503196 7.60667350 7.72555373 12.28778572 -0.11396079 17.74035571 13.34421424 7.53003993 1.02704980 20.48352656 2.06469709 8.49703072 16.91830924 5.42801562 16.96887872 8.71369072 2.03295949 5.72286215 20.31255464 8.04112950 0.97308347 10.74717196 6.95445156 10.89850978 14.18223380 0.53826115 14.56739966 11.44976616 0.91029137 7.82505821 12.68585780 6.58242134 17.64085123 12.94614216 0.83721364 1.43737105 20.50130852 2.97928174 7.49335302 8.54216860 3.58080459 21.94846151 14.93959180 3.91190812 3.51744793 10.69240816 2.80132884 11.35367166 16.68364712 -1.25644732 21.73295600 15.16556748 8.74916003 3.73295344 10.46643248 -1.31245488 16.83735977 21.15541764 7.63407286 11.17514061 16.93978244 6.09880273 21.10686872 15.85498712 1.39390998 4.35904072 9.77701284 6.05626093 17.38831014 20.40471048 0.26535705 10.62419024 17.69048960 -1.57296133 20.20194501 17.04987452 9.06567404 5.26396443 8.58212544 8.00801623 18.37924521 19.27998072 7.91543175 9.63325517 18.81521936 3.29982215 23.49631794 13.08154092 4.19289056 1.96959150 12.55045904 3.11732605 12.86643607 14.79697296 1.34380402 22.41434657 14.14088620 6.14890869 3.05156287 11.49111376 5.05155526 12.04384772 16.06789100 7.54777929 19.44993696 14.83163780 -0.05506658 6.01597248 10.80036216 7.50891977 16.05324507 18.98755152 8.41452821 11.95925532 19.10764828 2.90183094 21.13332907 12.76630404 4.59088177 4.33258037 12.86569620 3.49722758 13.64821173 17.04685304 0.82327056 24.76591806 12.24503196 5.61488351 13.43294610 13.38696800 5.53578160 19.82334079 18.59947684 -0.26872226 20.92211431 19.49572324 6.55211485 20.45850845 12.28778572 0.94059786 5.00740099 13.34421424 6.47548129 13.76000452 20.48352656 -0.15386330 14.25249586 17.61167352 1.01013844 21.22998544 16.91830924 6.48257427 4.23592400 8.71369072 0.97840084 18.45581687 20.31255464 5.34321714 9.55668351 17.78264544 5.89989291 23.63146450 14.18223380 1.59281980 1.83444494 11.44976616 0.50614186 11.75987125 14.88482800 -0.14426728 20.55801293 12.68585780 7.63697999 4.90789651 12.94614216 -0.21734500 14.17032577 20.50130852 6.53896298 13.84217461 17.59389156 1.92472309 20.22630774 8.54216860 4.51343097 17.97255642 17.08983164 1.74677019 24.08662638 16.68364712 6.57951421 23.90809533 16.93978244 -0.78920159 23.35714496 17.69048960 6.86087311 22.36620989 18.81521936 4.17188470 0.13348135 14.79697296 3.99699661 24.77680244 16.06789100 7.35996956 24.69221004 19.10764828 4.55178622 0.91525701 17.04685304 6.66944215 0.69999138 13.38696800 6.59034024 7.09038607 18.59947684 0.78583638 8.18915959 19.49572324 0.90069534 1.51954114 17.61167352 4.28865849 22.28963823 17.78264544 -0.54841679 24.49282597 14.88482800 7.59352163 1.10921989 17.59389156 5.56798962 5.23960170 17.08983164 7.76630061 13.23399725 10.39613736 6.27112706 13.03754304 10.86849372 1.78887068 11.27613128 11.62770028 0.97284298 12.31059293 12.47148840 6.94144967 7.37939460 11.62543312 0.55126304 18.08651484 14.00656684 6.86055236 0.30819684 20.27717132 7.78251588 8.66235108 12.00645656 -0.28980317 16.80355836 13.62554340 7.69415179 0.93848778 21.45674300 2.57155581 7.85978072 16.35447940 4.92115690 17.60612872 9.27752056 2.53932406 5.04242018 19.80157088 1.21429676 8.02235508 17.09916796 6.27841595 17.44355436 8.53283200 1.18893287 5.80530931 19.81176344 8.82085925 0.50104253 10.39613736 7.73456285 10.45981442 13.79040012 -0.24185014 15.00609502 11.84159984 7.32568570 0.30458832 10.86849372 6.24648738 10.88380042 13.50363672 1.24622533 14.58210902 12.12836324 1.00968058 8.38202005 11.86989272 6.48303213 17.08388939 13.76210752 0.92234985 0.74848230 21.20966372 1.29742499 8.37877111 13.39941008 6.19528772 17.08713833 12.23258988 1.22728594 2.24795019 20.90058012 2.58493681 8.19946768 9.11813112 3.95738761 7.54791755 8.58667572 0.73431204 24.00908600 11.62770028 5.70384203 14.18977816 14.00429996 -0.08171567 25.04354765 12.47148840 6.51986973 13.15531651 13.16051156 5.23918654 19.08669225 17.99860832 0.02787280 21.65876285 20.09659148 4.70778176 20.22006554 18.92307676 0.55927758 20.52538957 19.17212304 5.88689103 20.11234932 11.62543312 1.60582168 5.35356012 14.00656684 5.80599371 13.04115156 20.27717132 0.51562427 14.97134882 17.81802848 6.72795724 21.39530580 12.00645656 0.76475547 4.07060364 13.62554340 6.63959315 13.67144250 21.45674300 -0.31797517 14.34105789 16.63845708 1.51699717 20.59273544 16.35447940 5.97571554 4.87317400 9.27752056 1.48476541 17.77537490 19.80157088 4.83685257 10.23712548 18.29362920 0.15973812 20.75530980 17.09916796 7.33297459 4.71059964 8.53283200 0.13437422 18.53826403 19.81176344 6.18724376 9.47423636 18.28343664 6.68000420 23.19276914 13.79040012 0.81270851 2.27314030 11.84159984 -0.27358790 12.23191219 15.23586260 5.19192873 23.61675514 13.50363672 2.30078398 1.84915430 12.12836324 1.22158565 12.42836640 14.76350624 -0.04487807 21.11497477 11.86989272 7.53759078 4.35093467 13.76210752 -0.13220880 13.48143702 21.20966372 6.45382678 14.53106337 16.88553636 0.24286635 21.11172583 13.39941008 7.24984636 4.35418361 12.23258988 0.17272730 14.98090491 20.90058012 6.14889068 13.03159548 17.19461968 1.53037816 20.93242240 9.11813112 4.90777590 17.26644176 16.51386884 2.90282896 20.28087227 8.58667572 3.53532510 17.91799189 17.04532452 6.75840067 1.45682344 14.00429996 7.57442838 0.42236179 13.16051156 6.29374518 6.35373753 17.99860832 1.08243144 8.92580813 20.09659148 5.76234040 7.48711082 18.92307676 1.61383622 7.79243485 19.17212304 1.57018291 2.23839410 17.81802848 0.73658348 1.60810317 16.63845708 3.78229393 22.97008020 18.29362920 5.13268511 22.20719108 18.28343664 -1.32814654 24.96486691 15.23586260 0.16702701 25.16132112 14.76350624 7.50838542 1.79810865 16.88553636 7.20344933 0.29864076 17.19461968 5.96233455 4.53348704 16.51386884 4.58988375 5.18503717 17.04532452 8.45522757 8.06502220 9.00846688 4.81505650 9.81441940 10.43541296 5.66488389 6.61580848 14.21304080 1.82782882 18.85010096 11.41895916 5.62000943 2.69334894 19.01224080 7.40066893 20.79797692 9.00846688 -0.96251486 17.40088724 16.62353336 3.76049785 22.54737412 10.43541296 2.67765621 15.65149004 15.19658700 4.61032524 19.34876320 14.21304080 2.88238747 6.11714624 11.41895916 4.56545078 15.42630366 19.01224080 1.75616720 12.58619672 19.08295928 0.09204378 4.66793252 16.62353336 3.73221486 2.91853532 15.19658700 0.70160855 25.31915144 19.08295928 1.58639372 9.55076956 10.22035952 7.80759678 10.56182958 11.04505948 2.83005327 5.98019975 15.38220992 4.66265944 19.48570969 10.24979004 2.80411470 3.71292323 18.15626400 0.53183507 22.28372428 10.22035952 5.90631899 15.91513988 15.41164072 6.75303814 23.29478430 11.04505948 -0.31488407 14.90407986 14.58694048 1.77549463 18.71315447 15.38220992 5.71721808 6.75275497 10.24979004 1.74955605 16.44587795 18.15626400 4.57206193 11.56662243 19.93893608 6.96087764 3.18218516 15.41164072 0.73967457 2.17112514 14.58694048 3.51750328 24.29957715 19.93893608 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 288001 k-point 2 : 0.5000-0.0000 0.0000 plane waves: 287960 maximum and minimum number of plane-waves per node : 288001 287960 maximum number of plane-waves: 288001 maximum index in each direction: IXMAX= 20 IYMAX= 55 IZMAX= 60 IXMIN= -21 IYMIN= -55 IZMIN= -60 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 224 to avoid them WARNING: aliasing errors must be expected set NGZ to 250 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 426435. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 36047. kBytes fftplans : 25742. kBytes grid : 128366. kBytes one-center: 2109. kBytes wavefun : 204171. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 41 NGY =111 NGZ =121 (NGX =128 NGY =336 NGZ =384) gives a total of 550671 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 2602 Maximum index for augmentation-charges 647 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.093 Maximum number of real-space cells 5x 2x 2 Maximum number of reciprocal cells 2x 4x 4 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1204451E+05 (-0.5534356E+05) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -354373.92735113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3555.19059209 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.08167036 eigenvalues EBANDS = -3040.26214249 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 12044.50680652 eV energy without entropy = 12044.58847688 energy(sigma->0) = 12044.54764170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1153822E+05 (-0.1116812E+05) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -354373.92735113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3555.19059209 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14578.56641993 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 506.28419945 eV energy without entropy = 506.28419945 energy(sigma->0) = 506.28419945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1953360E+04 (-0.1946247E+04) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -354373.92735113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3555.19059209 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -16531.92644128 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1447.07582191 eV energy without entropy = -1447.07582191 energy(sigma->0) = -1447.07582191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.5683106E+02 (-0.5664301E+02) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -354373.92735113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3555.19059209 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -16588.75749651 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1503.90687713 eV energy without entropy = -1503.90687713 energy(sigma->0) = -1503.90687713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) :-0.2835105E+01 (-0.2833194E+01) number of electron 1119.9999885 magnetization augmentation part 85.1907585 magnetization Broyden mixing: rms(total) = 0.17917E+02 rms(broyden)= 0.17917E+02 rms(prec ) = 0.18074E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -354373.92735113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3555.19059209 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -16591.59260176 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1506.74198239 eV energy without entropy = -1506.74198239 energy(sigma->0) = -1506.74198239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1615512E+03 (-0.7243410E+02) number of electron 1119.9999902 magnetization augmentation part 70.2107587 magnetization Broyden mixing: rms(total) = 0.10833E+02 rms(broyden)= 0.10833E+02 rms(prec ) = 0.10849E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6661 1.6661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -356279.89742951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3676.87806889 PAW double counting = 82404.27903918 -81685.10524919 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14600.22301512 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.19079895 eV energy without entropy = -1345.19079895 energy(sigma->0) = -1345.19079895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2262935E+01 (-0.4495536E+01) number of electron 1119.9999902 magnetization augmentation part 69.7858230 magnetization Broyden mixing: rms(total) = 0.15108E+01 rms(broyden)= 0.15107E+01 rms(prec ) = 0.15353E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 1.1147 1.6546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -356833.63048834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3701.91389487 PAW double counting = 120919.74287520 -120204.02231872 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14065.80961351 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.92786370 eV energy without entropy = -1342.92786370 energy(sigma->0) = -1342.92786370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.7076492E+00 (-0.2601597E+00) number of electron 1119.9999901 magnetization augmentation part 70.1321592 magnetization Broyden mixing: rms(total) = 0.60148E+00 rms(broyden)= 0.60148E+00 rms(prec ) = 0.62596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5518 1.0453 1.7445 1.8656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -356974.29570393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3704.51512235 PAW double counting = 125318.67628208 -124604.74503382 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13925.24866802 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.22021454 eV energy without entropy = -1342.22021454 energy(sigma->0) = -1342.22021454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3439873E+00 (-0.7018322E-01) number of electron 1119.9999901 magnetization augmentation part 70.0715337 magnetization Broyden mixing: rms(total) = 0.17729E+00 rms(broyden)= 0.17729E+00 rms(prec ) = 0.19985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5275 2.2948 1.6975 1.0589 1.0589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357197.69412721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3710.69436808 PAW double counting = 127524.82728120 -126812.89201975 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13705.68951636 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.87622724 eV energy without entropy = -1341.87622724 energy(sigma->0) = -1341.87622724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.6457655E-01 (-0.1952621E-01) number of electron 1119.9999901 magnetization augmentation part 70.0132868 magnetization Broyden mixing: rms(total) = 0.10050E+00 rms(broyden)= 0.10050E+00 rms(prec ) = 0.11801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4839 2.2715 1.9009 1.2508 1.1136 0.8828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357300.73060707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.56207333 PAW double counting = 128155.54841624 -127443.84002417 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13604.22929583 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.81165069 eV energy without entropy = -1341.81165069 energy(sigma->0) = -1341.81165069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.7104218E-02 (-0.6210311E-02) number of electron 1119.9999901 magnetization augmentation part 70.0168851 magnetization Broyden mixing: rms(total) = 0.57441E-01 rms(broyden)= 0.57440E-01 rms(prec ) = 0.73752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 2.4266 2.0068 1.4848 1.0384 1.0416 1.0416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357361.41560713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.94373835 PAW double counting = 128155.97254037 -127444.00805283 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13544.17495204 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.80454647 eV energy without entropy = -1341.80454647 energy(sigma->0) = -1341.80454647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1208340E-02 (-0.1992285E-02) number of electron 1119.9999901 magnetization augmentation part 70.0066296 magnetization Broyden mixing: rms(total) = 0.28794E-01 rms(broyden)= 0.28793E-01 rms(prec ) = 0.43834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5486 2.7260 2.4577 1.5901 1.1278 0.9441 0.9973 0.9973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357418.89660168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.36444783 PAW double counting = 128178.70475534 -127466.60510512 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13487.24862131 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.80333813 eV energy without entropy = -1341.80333813 energy(sigma->0) = -1341.80333813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.8495488E-02 (-0.1535299E-02) number of electron 1119.9999901 magnetization augmentation part 70.0075362 magnetization Broyden mixing: rms(total) = 0.18995E-01 rms(broyden)= 0.18995E-01 rms(prec ) = 0.28124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6213 3.1660 2.5416 1.7408 1.4070 0.9331 1.0824 1.0498 1.0498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357475.26973903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.54122715 PAW double counting = 128122.49644271 -127410.23540230 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13431.22214895 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.81183362 eV energy without entropy = -1341.81183362 energy(sigma->0) = -1341.81183362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1643021E-01 (-0.1554273E-02) number of electron 1119.9999901 magnetization augmentation part 70.0079851 magnetization Broyden mixing: rms(total) = 0.11230E-01 rms(broyden)= 0.11229E-01 rms(prec ) = 0.15980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6836 3.9213 2.5495 2.1214 1.5230 1.0088 1.0088 1.1157 1.0268 0.8775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357522.20758161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.62432956 PAW double counting = 128092.01095627 -127379.72635255 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13384.40740229 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.82826383 eV energy without entropy = -1341.82826383 energy(sigma->0) = -1341.82826383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.9950651E-02 (-0.4556383E-03) number of electron 1119.9999901 magnetization augmentation part 70.0054837 magnetization Broyden mixing: rms(total) = 0.11085E-01 rms(broyden)= 0.11085E-01 rms(prec ) = 0.13173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6313 4.2751 2.5438 1.9138 1.6037 1.0085 1.0085 1.1121 0.9894 0.9288 0.9288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357546.65730782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.66700300 PAW double counting = 128086.21432332 -127373.95780192 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13359.98221785 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.83821448 eV energy without entropy = -1341.83821448 energy(sigma->0) = -1341.83821448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.3120666E-02 (-0.6730635E-04) number of electron 1119.9999901 magnetization augmentation part 70.0063579 magnetization Broyden mixing: rms(total) = 0.71509E-02 rms(broyden)= 0.71508E-02 rms(prec ) = 0.91779E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5872 4.5228 2.5170 1.9787 1.6479 1.0206 1.0206 1.1449 0.9953 0.9560 0.9560 0.6994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357554.24270129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.67283429 PAW double counting = 128069.08472840 -127356.83151164 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13352.40247170 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.84133514 eV energy without entropy = -1341.84133514 energy(sigma->0) = -1341.84133514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.3245100E-02 (-0.1593469E-04) number of electron 1119.9999901 magnetization augmentation part 70.0060014 magnetization Broyden mixing: rms(total) = 0.45840E-02 rms(broyden)= 0.45839E-02 rms(prec ) = 0.64978E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6992 5.1954 2.5848 2.1004 2.1004 1.3277 1.0515 1.0515 1.1435 0.9953 0.9953 0.9434 0.9009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357560.49698796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.67580210 PAW double counting = 128065.23976407 -127353.00297591 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13346.13796934 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.84458024 eV energy without entropy = -1341.84458024 energy(sigma->0) = -1341.84458024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.5636781E-02 (-0.4445401E-04) number of electron 1119.9999901 magnetization augmentation part 70.0057141 magnetization Broyden mixing: rms(total) = 0.24752E-02 rms(broyden)= 0.24751E-02 rms(prec ) = 0.36060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7370 5.8185 2.8592 2.3042 1.7248 1.5166 1.0715 1.0715 1.0403 1.0403 1.1720 1.0243 1.0243 0.9130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357571.05798039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.66414213 PAW double counting = 128058.77553937 -127346.56197384 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13335.54773110 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.85021702 eV energy without entropy = -1341.85021702 energy(sigma->0) = -1341.85021702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.2461031E-02 (-0.2130248E-04) number of electron 1119.9999901 magnetization augmentation part 70.0061330 magnetization Broyden mixing: rms(total) = 0.14788E-02 rms(broyden)= 0.14787E-02 rms(prec ) = 0.22293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7413 6.0959 3.2217 2.4588 1.7075 1.7075 1.0550 1.0550 1.1460 1.1460 0.9739 0.9739 1.0702 0.9583 0.8080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357575.83539216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.65934282 PAW double counting = 128062.36411446 -127350.15199688 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13330.76653309 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.85267806 eV energy without entropy = -1341.85267806 energy(sigma->0) = -1341.85267806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1322765E-02 (-0.5337178E-05) number of electron 1119.9999901 magnetization augmentation part 70.0060188 magnetization Broyden mixing: rms(total) = 0.10437E-02 rms(broyden)= 0.10437E-02 rms(prec ) = 0.15503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7961 6.5488 3.5228 2.4234 2.0520 1.7789 1.2424 1.2424 1.0570 1.0570 1.1384 1.0495 1.0495 0.9194 0.9298 0.9298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357578.04608882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.65981583 PAW double counting = 128064.70926976 -127352.49894724 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13328.55583714 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.85400082 eV energy without entropy = -1341.85400082 energy(sigma->0) = -1341.85400082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1021762E-02 (-0.5315628E-05) number of electron 1119.9999901 magnetization augmentation part 70.0058504 magnetization Broyden mixing: rms(total) = 0.57682E-03 rms(broyden)= 0.57680E-03 rms(prec ) = 0.91217E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8764 7.0838 4.3632 2.5297 2.4576 1.7490 1.5312 1.2204 1.2204 1.0546 1.0546 0.9673 0.9673 1.0213 0.8790 0.9615 0.9615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357579.90863191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.66258278 PAW double counting = 128064.70014728 -127352.48575584 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13326.70115169 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.85502258 eV energy without entropy = -1341.85502258 energy(sigma->0) = -1341.85502258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6255411E-03 (-0.3443721E-05) number of electron 1119.9999901 magnetization augmentation part 70.0058434 magnetization Broyden mixing: rms(total) = 0.40760E-03 rms(broyden)= 0.40758E-03 rms(prec ) = 0.58724E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8895 7.3523 4.5917 2.7103 2.4454 1.8517 1.6241 1.3328 1.3328 1.0442 1.0442 1.0491 1.0491 1.0964 0.8982 0.8982 0.9658 0.8354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357580.90948299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.66370279 PAW double counting = 128064.85180059 -127352.63455681 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13325.70489850 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.85564812 eV energy without entropy = -1341.85564812 energy(sigma->0) = -1341.85564812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2642597E-03 (-0.1129342E-05) number of electron 1119.9999901 magnetization augmentation part 70.0058788 magnetization Broyden mixing: rms(total) = 0.32293E-03 rms(broyden)= 0.32292E-03 rms(prec ) = 0.43895E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8589 7.4075 4.7763 2.8427 2.5218 1.7394 1.7394 1.3017 1.3017 1.0418 1.0418 1.1007 1.1007 1.1421 0.9330 0.9330 0.9715 0.7829 0.7829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357581.25094582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.66372062 PAW double counting = 128064.26102378 -127352.04317719 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13325.36432058 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.85591238 eV energy without entropy = -1341.85591238 energy(sigma->0) = -1341.85591238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1532082E-03 (-0.5237360E-06) number of electron 1119.9999901 magnetization augmentation part 70.0058743 magnetization Broyden mixing: rms(total) = 0.23603E-03 rms(broyden)= 0.23603E-03 rms(prec ) = 0.32293E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9070 7.6971 5.1509 3.0838 2.2591 2.0181 2.0181 1.3102 1.3102 1.4460 1.0427 1.0427 1.0254 1.0254 1.1335 1.1335 0.9605 0.8685 0.8685 0.8378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357581.41181079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.66377269 PAW double counting = 128063.88880363 -127351.67092330 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13325.20369462 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.85606559 eV energy without entropy = -1341.85606559 energy(sigma->0) = -1341.85606559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1543217E-03 (-0.4671422E-06) number of electron 1119.9999901 magnetization augmentation part 70.0058534 magnetization Broyden mixing: rms(total) = 0.12849E-03 rms(broyden)= 0.12848E-03 rms(prec ) = 0.18549E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9353 7.8987 5.4792 3.6044 2.5249 2.4360 1.7670 1.2777 1.2777 1.4539 1.0435 1.0435 1.1779 1.1779 0.9568 0.9568 1.0219 1.0219 1.0091 0.8586 0.7195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357581.59906850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.66368566 PAW double counting = 128064.00858433 -127351.79160314 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13325.01560506 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.85621991 eV energy without entropy = -1341.85621991 energy(sigma->0) = -1341.85621991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.8088653E-04 (-0.2208771E-06) number of electron 1119.9999901 magnetization augmentation part 70.0058534 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 292581.72739734 -Hartree energ DENC = -357581.70118003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.66320137 PAW double counting = 128063.92886918 -127351.71215070 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13324.91282741 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.85630080 eV energy without entropy = -1341.85630080 energy(sigma->0) = -1341.85630080 -------------------------------------------------------------------------------------------------------- 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 -44.8432 2 -42.3826 3 -44.8432 4 -42.4107 5 -43.4047 6 -43.2977 7 -42.4893 8 -42.3826 9 -42.5490 10 -42.4107 11 -43.4047 12 -42.3375 13 -43.2977 14 -42.4893 15 -42.5490 16 -42.3375 17 -97.8576 18 -98.4901 19 -98.6212 20 -96.9494 21 -97.8576 22 -98.0885 23 -98.5862 24 -98.4901 25 -98.6212 26 -96.9494 27 -98.5316 28 -98.0885 29 -98.5862 30 -98.2723 31 -98.5316 32 -98.2723 33 -77.6051 34 -77.7387 35 -77.8101 36 -76.7023 37 -79.3102 38 -77.6051 39 -77.7100 40 -78.3961 41 -77.9519 42 -78.4724 43 -75.9344 44 -77.9637 45 -78.6645 46 -76.1110 47 -78.2079 48 -77.5794 49 -77.3016 50 -77.7387 51 -77.7895 52 -78.2038 53 -77.8101 54 -77.7230 55 -78.1696 56 -78.0712 57 -78.1635 58 -77.1393 59 -76.7023 60 -77.4105 61 -77.8453 62 -78.3623 63 -78.3701 64 -78.5401 65 -78.7741 66 -78.2892 67 -78.5164 68 -76.3843 69 -79.3102 70 -78.5766 71 -79.4687 72 -78.1535 73 -78.6125 74 -80.0711 75 -77.0252 76 -77.7100 77 -78.3961 78 -77.8291 79 -77.9519 80 -78.4724 81 -75.9344 82 -78.0452 83 -77.9637 84 -78.6645 85 -76.1110 86 -78.1136 87 -78.2079 88 -77.5794 89 -77.3016 90 -78.1497 91 -77.7895 92 -78.2038 93 -77.9942 94 -77.7230 95 -78.1696 96 -77.8874 97 -78.0712 98 -78.1635 99 -77.1393 100 -78.0243 101 -77.4105 102 -77.8453 103 -77.6517 104 -78.3623 105 -78.6500 106 -78.3700 107 -79.5134 108 -78.3701 109 -78.5401 110 -78.7741 111 -78.5727 112 -78.2892 113 -78.5164 114 -76.3843 115 -78.0404 116 -78.5766 117 -79.4687 118 -78.7228 119 -78.1535 120 -78.6125 121 -80.0711 122 -78.4738 123 -77.0252 124 -78.4262 125 -77.8291 126 -78.0452 127 -78.1136 128 -78.1497 129 -77.9942 130 -77.8874 131 -78.0243 132 -77.6517 133 -78.6500 134 -78.3700 135 -79.5134 136 -78.5727 137 -78.0404 138 -78.7228 139 -78.4738 140 -78.4262 141 -43.0554 142 -42.5307 143 -41.7070 144 -42.3383 145 -41.6616 146 -41.7178 147 -41.5875 148 -41.7034 149 -42.0189 150 -42.6657 151 -41.6394 152 -41.9182 153 -40.2731 154 -41.9271 155 -41.9400 156 -40.3035 157 -43.0554 158 -42.2664 159 -43.0738 160 -42.5307 161 -42.0932 162 -42.8504 163 -41.4078 164 -42.0517 165 -43.8367 166 -41.6111 167 -42.0563 168 -43.2935 169 -40.5862 170 -41.2062 171 -41.7070 172 -42.1901 173 -42.3383 174 -42.5569 175 -41.4634 176 -43.2019 177 -42.3919 178 -43.0250 179 -41.6616 180 -41.7178 181 -41.5875 182 -41.7334 183 -41.7034 184 -42.0189 185 -42.6657 186 -42.0659 187 -41.6394 188 -41.9182 189 -40.2731 190 -41.3601 191 -41.9271 192 -41.9400 193 -40.3035 194 -41.7176 195 -42.2664 196 -43.0738 197 -42.4646 198 -42.0932 199 -42.8504 200 -42.1938 201 -41.4078 202 -42.0517 203 -43.8367 204 -41.9403 205 -41.6111 206 -42.0563 207 -43.2935 208 -41.8381 209 -40.5862 210 -41.9428 211 -41.2062 212 -42.1119 213 -42.1901 214 -42.5569 215 -41.4634 216 -43.2019 217 -42.3919 218 -43.0250 219 -41.7334 220 -42.0659 221 -41.3601 222 -41.7176 223 -42.4646 224 -42.1938 225 -41.9403 226 -41.8381 227 -41.9428 228 -42.1119 229 -39.4037 230 -38.3474 231 -38.4327 232 -38.3793 233 -38.7468 234 -39.4037 235 -38.7134 236 -38.3474 237 -38.5864 238 -38.4327 239 -38.3793 240 -38.7468 241 -39.2061 242 -38.7134 243 -38.5864 244 -39.2061 245 -96.0935 246 -96.1448 247 -96.6166 248 -96.8386 249 -96.6405 250 -96.0935 251 -97.2772 252 -96.1448 253 -96.8258 254 -96.6166 255 -96.8386 256 -96.6405 257 -96.1556 258 -97.2772 259 -96.8258 260 -96.1556 E-fermi : -2.2241 XC(G=0): -4.2256 alpha+bet : -3.4415 Fermi energy: -2.2240960395 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0971 2.00000 2 -32.0971 2.00000 3 -31.9254 2.00000 4 -31.9254 2.00000 5 -31.4600 2.00000 6 -31.4600 2.00000 7 -31.4304 2.00000 8 -31.4304 2.00000 9 -31.3219 2.00000 10 -31.3219 2.00000 11 -31.1601 2.00000 12 -31.1601 2.00000 13 -31.1062 2.00000 14 -31.1062 2.00000 15 -31.0739 2.00000 16 -31.0739 2.00000 17 -27.0669 2.00000 18 -27.0669 2.00000 19 -26.9575 2.00000 20 -26.9575 2.00000 21 -26.9232 2.00000 22 -26.9232 2.00000 23 -26.8556 2.00000 24 -26.8556 2.00000 25 -26.6486 2.00000 26 -26.6486 2.00000 27 -26.4598 2.00000 28 -26.4598 2.00000 29 -26.2233 2.00000 30 -26.2233 2.00000 31 -25.4645 2.00000 32 -25.4644 2.00000 33 -24.6355 2.00000 34 -24.6355 2.00000 35 -24.1197 2.00000 36 -24.1197 2.00000 37 -24.1133 2.00000 38 -24.1133 2.00000 39 -23.9438 2.00000 40 -23.9438 2.00000 41 -23.4227 2.00000 42 -23.4227 2.00000 43 -23.3814 2.00000 44 -23.3814 2.00000 45 -23.3661 2.00000 46 -23.3660 2.00000 47 -23.3511 2.00000 48 -23.3510 2.00000 49 -23.2907 2.00000 50 -23.2904 2.00000 51 -23.2767 2.00000 52 -23.2766 2.00000 53 -23.2345 2.00000 54 -23.2344 2.00000 55 -23.2299 2.00000 56 -23.2298 2.00000 57 -23.1693 2.00000 58 -23.1691 2.00000 59 -23.1208 2.00000 60 -23.1208 2.00000 61 -23.1168 2.00000 62 -23.1166 2.00000 63 -23.0664 2.00000 64 -23.0662 2.00000 65 -23.0340 2.00000 66 -23.0334 2.00000 67 -23.0272 2.00000 68 -23.0265 2.00000 69 -22.9386 2.00000 70 -22.9381 2.00000 71 -22.9326 2.00000 72 -22.9323 2.00000 73 -22.9029 2.00000 74 -22.9027 2.00000 75 -22.8252 2.00000 76 -22.8249 2.00000 77 -22.7927 2.00000 78 -22.7915 2.00000 79 -22.7431 2.00000 80 -22.7428 2.00000 81 -22.7052 2.00000 82 -22.7042 2.00000 83 -22.7021 2.00000 84 -22.7010 2.00000 85 -22.6714 2.00000 86 -22.6711 2.00000 87 -22.6084 2.00000 88 -22.6083 2.00000 89 -22.5983 2.00000 90 -22.5983 2.00000 91 -22.5761 2.00000 92 -22.5757 2.00000 93 -22.4958 2.00000 94 -22.4956 2.00000 95 -22.4550 2.00000 96 -22.4549 2.00000 97 -22.4229 2.00000 98 -22.4228 2.00000 99 -22.3902 2.00000 100 -22.3901 2.00000 101 -22.3158 2.00000 102 -22.3158 2.00000 103 -22.2631 2.00000 104 -22.2629 2.00000 105 -22.2476 2.00000 106 -22.2476 2.00000 107 -22.2096 2.00000 108 -22.2094 2.00000 109 -22.1592 2.00000 110 -22.1590 2.00000 111 -22.1288 2.00000 112 -22.1286 2.00000 113 -21.6929 2.00000 114 -21.6929 2.00000 115 -21.6491 2.00000 116 -21.6491 2.00000 117 -21.6205 2.00000 118 -21.6205 2.00000 119 -21.2296 2.00000 120 -21.2296 2.00000 121 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0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- DFT-D2 method for vdW energy calculation ------------------------------------------------------------------- Parameters of vdW forcefield: C6(Jnm^6/mol) R0(A) ----------------------------- Mg 5.710 1.364 S 5.570 1.683 O 0.700 1.342 H 0.140 1.001 K 10.800 1.485 Cl 5.070 1.639 vdW correction parametrized for the method IVDW = 1 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 2576216 Edisp (eV): -20.96121 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 315759.35680318505.21949************ 465.44358 2576.90412 780.41887 Hartree334301.39150337019.18634************ 437.75225 1681.43117 514.25000 E(xc) -5013.09081 -5014.48538 -5017.78348 1.24112 4.89303 1.04151 Local ************************639897.05508 -877.84287 -4038.31529 -1277.95202 n-local -1366.17025 -1370.85946 -1382.55756 -7.12425 8.23344 0.83893 augment 311.01133 323.29137 329.16019 -0.29424 -13.14086 -0.32940 Kinetic 20346.49362 20485.45327 20602.19904 -14.67295 -213.26620 -14.74175 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -23.35156 -24.28910 -21.52960 0.48956 1.18380 0.60889 ------------------------------------------------------------------------------------- Total -7.33255 -20.11779 -6.69333 4.99220 7.92321 4.13504 in kB -1.71591 -4.70782 -1.56632 1.16824 1.85413 0.96765 external pressure = -2.66 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 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16.80356 13.62554 -0.002209 0.099782 0.012295 7.69415 0.93849 21.45674 -0.114263 0.269521 -0.955253 2.57156 7.85978 16.35448 -0.002471 -0.014258 0.027836 4.92116 17.60613 9.27752 0.049694 0.045272 0.014662 2.53932 5.04242 19.80157 -0.410731 0.411047 0.232834 1.21430 8.02236 17.09917 0.072547 -0.013019 -0.109957 6.27842 17.44355 8.53283 0.120650 0.330099 -0.153462 1.18893 5.80531 19.81176 0.016258 -0.454659 0.406962 8.82086 0.50104 10.39614 -0.174580 -0.383401 0.292193 7.73456 10.45981 13.79040 -0.067038 0.038596 -0.019432 -0.24185 15.00610 11.84160 0.023325 -0.004348 0.049954 7.32569 0.30459 10.86849 -0.149522 -0.167122 -0.082455 6.24649 10.88380 13.50364 -0.118816 -0.037962 -0.178488 1.24623 14.58211 12.12836 0.341067 -0.070015 0.143496 1.00968 8.38202 11.86989 0.092571 0.157675 -0.233856 6.48303 17.08389 13.76211 0.024493 0.070287 -0.078217 0.92235 0.74848 21.20966 -0.337244 0.546554 -0.677449 1.29742 8.37877 13.39941 0.058318 0.086357 0.089836 6.19529 17.08714 12.23259 -0.070458 -0.072773 -0.097323 1.22729 2.24795 20.90058 -0.671221 0.391603 -0.300094 2.58494 8.19947 9.11813 0.222967 0.134145 -0.126300 3.95739 7.54792 8.58668 -0.439856 0.015614 0.173014 0.73431 24.00909 11.62770 -0.067125 -0.326441 -0.310812 5.70384 14.18978 14.00430 0.039973 0.098271 0.101692 -0.08172 25.04355 12.47149 0.113705 -0.147479 -0.026748 6.51987 13.15532 13.16051 -0.091029 -0.027021 0.076719 5.23919 19.08669 17.99861 0.019939 -0.285759 -0.050980 0.02787 21.65876 20.09659 -0.429868 -0.861473 -0.739829 4.70778 20.22007 18.92308 0.136389 0.058607 -0.067957 0.55928 20.52539 19.17212 0.200285 -0.416498 0.090097 5.88689 20.11235 11.62543 -0.036967 -0.000782 -0.025621 1.60582 5.35356 14.00657 0.144326 0.097927 0.152590 5.80599 13.04115 20.27717 -0.148036 -0.535694 -0.072941 0.51562 14.97135 17.81803 0.045106 0.144093 -0.003261 6.72796 21.39531 12.00646 0.035582 0.152647 -0.020348 0.76476 4.07060 13.62554 -0.002209 0.099782 0.012295 6.63959 13.67144 21.45674 -0.114263 0.269521 -0.955253 -0.31798 14.34106 16.63846 -0.051402 -0.027530 -0.023481 1.51700 20.59274 16.35448 -0.002471 -0.014258 0.027836 5.97572 4.87317 9.27752 0.049694 0.045272 0.014662 1.48477 17.77537 19.80157 -0.410731 0.411047 0.232834 4.83685 10.23713 18.29363 0.012039 0.076299 0.099780 0.15974 20.75531 17.09917 0.072547 -0.013019 -0.109957 7.33297 4.71060 8.53283 0.120650 0.330099 -0.153462 0.13437 18.53826 19.81176 0.016258 -0.454659 0.406962 6.18724 9.47424 18.28344 0.079142 0.029961 0.150276 6.68000 23.19277 13.79040 -0.067038 0.038596 -0.019432 0.81271 2.27314 11.84160 0.023325 -0.004348 0.049954 -0.27359 12.23191 15.23586 0.070031 -0.056122 -0.046898 5.19193 23.61676 13.50364 -0.118816 -0.037962 -0.178488 2.30078 1.84915 12.12836 0.341067 -0.070015 0.143496 1.22159 12.42837 14.76351 -0.053287 -0.049561 0.010428 -0.04488 21.11497 11.86989 0.092571 0.157675 -0.233856 7.53759 4.35093 13.76211 0.024493 0.070287 -0.078217 -0.13221 13.48144 21.20966 -0.337244 0.546554 -0.677449 6.45383 14.53106 16.88554 0.028747 -0.059679 0.101597 0.24287 21.11173 13.39941 0.058318 0.086357 0.089836 7.24985 4.35418 12.23259 -0.070458 -0.072773 -0.097323 0.17273 14.98090 20.90058 -0.671221 0.391603 -0.300094 6.14889 13.03160 17.19462 -0.058442 -0.114642 -0.048662 1.53038 20.93242 9.11813 0.222967 0.134145 -0.126300 4.90778 17.26644 16.51387 -0.002466 0.022079 0.031069 2.90283 20.28087 8.58668 -0.439856 0.015614 0.173014 3.53533 17.91799 17.04532 0.002176 0.005147 -0.025706 6.75840 1.45682 14.00430 0.039973 0.098271 0.101692 7.57443 0.42236 13.16051 -0.091029 -0.027021 0.076719 6.29375 6.35374 17.99861 0.019939 -0.285759 -0.050980 1.08243 8.92581 20.09659 -0.429868 -0.861473 -0.739829 5.76234 7.48711 18.92308 0.136389 0.058607 -0.067957 1.61384 7.79243 19.17212 0.200285 -0.416498 0.090097 1.57018 2.23839 17.81803 0.045106 0.144093 -0.003261 0.73658 1.60810 16.63846 -0.051402 -0.027530 -0.023481 3.78229 22.97008 18.29363 0.012039 0.076299 0.099780 5.13269 22.20719 18.28344 0.079142 0.029961 0.150276 -1.32815 24.96487 15.23586 0.070031 -0.056122 -0.046898 0.16703 25.16132 14.76351 -0.053287 -0.049561 0.010428 7.50839 1.79811 16.88554 0.028747 -0.059679 0.101597 7.20345 0.29864 17.19462 -0.058442 -0.114642 -0.048662 5.96233 4.53349 16.51387 -0.002466 0.022079 0.031069 4.58988 5.18504 17.04532 0.002176 0.005147 -0.025706 8.45523 8.06502 9.00847 0.312117 -0.006103 0.275751 4.81506 9.81442 10.43541 -0.230012 0.102201 -0.062205 5.66488 6.61581 14.21304 0.005730 0.051722 0.021369 1.82783 18.85010 11.41896 -0.063475 0.288026 -0.048805 5.62001 2.69335 19.01224 0.338580 0.232730 0.025246 7.40067 20.79798 9.00847 0.312117 -0.006103 0.275751 -0.96251 17.40089 16.62353 -0.049297 0.011675 0.178564 3.76050 22.54737 10.43541 -0.230012 0.102201 -0.062205 2.67766 15.65149 15.19659 0.010957 0.019707 0.045868 4.61033 19.34876 14.21304 0.005730 0.051722 0.021369 2.88239 6.11715 11.41896 -0.063475 0.288026 -0.048805 4.56545 15.42630 19.01224 0.338580 0.232730 0.025246 1.75617 12.58620 19.08296 0.136681 -0.111389 -0.447958 0.09204 4.66793 16.62353 -0.049297 0.011675 0.178564 3.73221 2.91854 15.19659 0.010957 0.019707 0.045868 0.70161 25.31915 19.08296 0.136681 -0.111389 -0.447958 1.58639 9.55077 10.22036 -0.167831 -0.004652 0.256917 7.80760 10.56183 11.04506 -0.153867 -0.091460 -0.034393 2.83005 5.98020 15.38221 0.043724 -0.020598 0.007413 4.66266 19.48571 10.24979 0.066248 0.071375 -0.273435 2.80411 3.71292 18.15626 0.163628 -0.334446 -0.046783 0.53184 22.28372 10.22036 -0.167831 -0.004652 0.256917 5.90632 15.91514 15.41164 -0.005026 -0.001332 -0.075959 6.75304 23.29478 11.04506 -0.153867 -0.091460 -0.034393 -0.31488 14.90408 14.58694 0.021339 -0.007607 -0.096854 1.77549 18.71315 15.38221 0.043724 -0.020598 0.007413 5.71722 6.75275 10.24979 0.066248 0.071375 -0.273435 1.74956 16.44588 18.15626 0.163628 -0.334446 -0.046783 4.57206 11.56662 19.93894 -0.336997 0.212451 0.102623 6.96088 3.18219 15.41164 -0.005026 -0.001332 -0.075959 0.73967 2.17113 14.58694 0.021339 -0.007607 -0.096854 3.51750 24.29958 19.93894 -0.336997 0.212451 0.102623 ----------------------------------------------------------------------------------- total drift: -0.291783 0.207835 -0.074018 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1362.8175110898 eV energy without entropy= -1362.8175110898 energy(sigma->0) = -1362.81751109 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.8059832E+01 (-0.1019738E+03) number of electron 1119.9999854 magnetization augmentation part 70.2110378 magnetization free energy = -0.133379638796E+04 energy without entropy= -0.133379638796E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.2999165E+01 (-0.4327031E+01) number of electron 1119.9999853 magnetization augmentation part 70.1960348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8787 0.8787 free energy = -0.133679555318E+04 energy without entropy= -0.133679555318E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.6575248E+00 (-0.1353585E+00) number of electron 1119.9999854 magnetization augmentation part 70.0261173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4900 1.1629 1.8171 free energy = -0.133613802835E+04 energy without entropy= -0.133613802835E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.4277371E+00 (-0.7544791E-01) number of electron 1119.9999854 magnetization augmentation part 69.9576874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4934 2.4607 1.1209 0.8987 free energy = -0.133571029125E+04 energy without entropy= -0.133571029125E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1667200E-01 (-0.3052194E-01) number of electron 1119.9999854 magnetization augmentation part 69.9352566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 2.5728 1.1028 0.8326 0.5599 free energy = -0.133569361925E+04 energy without entropy= -0.133569361925E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.3511811E-02 (-0.3052293E-02) number of electron 1119.9999854 magnetization augmentation part 69.9418312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3301 2.3810 1.0660 0.9854 1.1091 1.1091 free energy = -0.133569010744E+04 energy without entropy= -0.133569010744E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1885012E-02 (-0.1123169E-02) number of electron 1119.9999854 magnetization augmentation part 69.9429594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 2.6127 1.8012 1.3318 0.9149 0.8633 0.8633 free energy = -0.133568822243E+04 energy without entropy= -0.133568822243E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1049910E-02 (-0.1339570E-02) number of electron 1119.9999854 magnetization augmentation part 69.9510847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 2.7127 1.6172 1.4115 1.0049 0.8741 0.8173 0.8173 free energy = -0.133568717252E+04 energy without entropy= -0.133568717252E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.6209150E-03 (-0.5381496E-03) number of electron 1119.9999854 magnetization augmentation part 69.9527593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3012 2.7356 1.9180 0.9182 0.9182 1.1948 1.0512 0.8369 0.8369 free energy = -0.133568779343E+04 energy without entropy= -0.133568779343E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1539899E-02 (-0.1084537E-03) number of electron 1119.9999854 magnetization augmentation part 69.9504374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 2.9179 2.0561 1.1797 1.1797 1.2590 0.8946 0.8946 0.8679 0.8409 free energy = -0.133568933333E+04 energy without entropy= -0.133568933333E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1818067E-02 (-0.5297930E-04) number of electron 1119.9999854 magnetization augmentation part 69.9505921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 3.5945 2.4553 1.4558 1.4558 0.9363 0.9363 1.1968 0.9691 0.8293 0.8293 free energy = -0.133569115140E+04 energy without entropy= -0.133569115140E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.3301304E-02 (-0.1251948E-03) number of electron 1119.9999854 magnetization augmentation part 69.9499532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5054 4.1765 2.5052 1.6019 1.6019 0.9740 0.9740 0.9951 0.9951 1.0212 0.9150 0.7995 free energy = -0.133569445270E+04 energy without entropy= -0.133569445270E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1571090E-02 (-0.1027643E-03) number of electron 1119.9999854 magnetization augmentation part 69.9490284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4568 4.2266 2.4821 1.7566 1.7566 0.9234 0.9234 1.0438 1.0438 1.0202 0.8950 0.8950 0.5149 free energy = -0.133569602379E+04 energy without entropy= -0.133569602379E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5973463E-03 (-0.7090046E-05) number of electron 1119.9999854 magnetization augmentation part 69.9492969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 4.3178 2.6429 1.6268 1.6268 1.2942 1.2942 0.8777 0.8777 0.9607 0.8246 0.8246 0.8538 0.8538 free energy = -0.133569662114E+04 energy without entropy= -0.133569662114E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6701584E-03 (-0.7343780E-05) number of electron 1119.9999854 magnetization augmentation part 69.9493257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5518 5.3444 2.8517 1.7133 1.7133 1.7789 1.2723 0.9345 0.9345 0.9103 0.9484 0.9484 0.8439 0.8439 0.6867 free energy = -0.133569729130E+04 energy without entropy= -0.133569729130E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7707329E-03 (-0.6310020E-05) number of electron 1119.9999854 magnetization augmentation part 69.9492228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5721 5.7297 2.8791 2.0352 1.8510 1.8510 1.3325 0.9268 0.9268 0.9779 0.9779 0.8592 0.8592 0.9120 0.7319 0.7319 free energy = -0.133569806203E+04 energy without entropy= -0.133569806203E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3481006E-03 (-0.2047167E-05) number of electron 1119.9999854 magnetization augmentation part 69.9490986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6098 6.0811 3.0263 2.1840 2.0518 2.0518 1.4348 0.9250 0.9250 1.1037 1.1037 0.8572 0.8572 0.9057 0.7937 0.7937 0.6621 free energy = -0.133569841013E+04 energy without entropy= -0.133569841013E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4192495E-03 (-0.2032729E-05) number of electron 1119.9999854 magnetization augmentation part 69.9490286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6652 6.6662 3.6162 2.5897 1.8876 1.7101 1.7101 0.9271 0.9271 1.2066 1.2066 0.8887 0.8887 0.8947 0.8947 0.9093 0.7421 0.6436 free energy = -0.133569882938E+04 energy without entropy= -0.133569882938E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2158992E-03 (-0.1112332E-05) number of electron 1119.9999854 magnetization augmentation part 69.9490340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6540 6.8581 3.6173 2.4729 1.8488 1.8488 1.8780 1.6144 0.9246 0.9246 1.1102 0.9377 0.9377 0.8839 0.8839 0.8594 0.7901 0.7657 0.6168 free energy = -0.133569904528E+04 energy without entropy= -0.133569904528E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7706866E-04 (-0.3808204E-06) number of electron 1119.9999854 magnetization augmentation part 69.9490340 magnetization free energy = -0.133569912235E+04 energy without entropy= -0.133569912235E+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 -43.2643 2 -42.2463 3 -43.2643 4 -42.3571 5 -42.7639 6 -42.7647 7 -42.4192 8 -42.2463 9 -42.2359 10 -42.3571 11 -42.7639 12 -42.1682 13 -42.7647 14 -42.4192 15 -42.2359 16 -42.1682 17 -98.0397 18 -98.3681 19 -98.5055 20 -97.4018 21 -98.0397 22 -98.0923 23 -98.3688 24 -98.3681 25 -98.5055 26 -97.4018 27 -98.3612 28 -98.0923 29 -98.3688 30 -98.1293 31 -98.3612 32 -98.1293 33 -77.2653 34 -77.5173 35 -77.0945 36 -78.3241 37 -78.8724 38 -77.2653 39 -77.4220 40 -77.3671 41 -78.0436 42 -77.5063 43 -77.7601 44 -77.8815 45 -77.1033 46 -77.4479 47 -77.9432 48 -79.1772 49 -76.5863 50 -77.5173 51 -77.9486 52 -78.2997 53 -77.0945 54 -77.8650 55 -78.2688 56 -77.8449 57 -78.3525 58 -76.2898 59 -78.3241 60 -77.3938 61 -77.7316 62 -78.2477 63 -78.3399 64 -78.1969 65 -78.7036 66 -78.1506 67 -78.5083 68 -76.4876 69 -78.8724 70 -78.4974 71 -78.8413 72 -78.1360 73 -78.3915 74 -80.0299 75 -77.1513 76 -77.4220 77 -77.3671 78 -77.7994 79 -78.0436 80 -77.5063 81 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interactions contributing to vdW energy: 2576172 Edisp (eV): -20.96047 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 315191.09043318030.86647************ 420.44753 2586.67452 904.90232 Hartree333983.47635336639.82520************ 405.69848 1678.61751 569.07933 E(xc) -5013.82392 -5014.94559 -5018.54686 1.24625 4.92632 1.19261 Local ************************639208.02927 -807.74526 -4046.60699 -1448.73185 n-local -1360.53969 -1365.46602 -1371.86847 -8.32199 10.69715 6.80388 augment 310.48848 320.60403 327.75714 -0.14186 -13.25535 -0.46450 Kinetic 20365.39018 20474.74043 20602.76781 -12.05557 -221.40519 -24.11844 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -23.20689 -24.25713 -21.42355 0.50014 1.13393 0.59513 ------------------------------------------------------------------------------------- Total -7.07530 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0.298586 0.050479 7.31847 0.29653 10.86452 0.692001 0.895089 -0.218537 6.24076 10.88197 13.49503 0.571923 -0.007089 0.561868 1.26268 14.57873 12.13529 -1.238526 -0.104165 -1.373844 1.01415 8.38963 11.85861 -0.015679 -0.313966 0.392602 6.48421 17.08728 13.75833 0.002544 -0.206781 0.339249 0.90608 0.77485 21.17698 0.079323 -4.249185 4.644113 1.30024 8.38294 13.40374 -0.198561 -0.312832 -0.319243 6.19189 17.08363 12.22789 0.275925 0.250053 0.319650 1.19490 2.26684 20.88610 -0.220138 0.353140 0.275040 2.59569 8.20594 9.11204 0.352456 -0.461249 -0.535318 3.93617 7.54867 8.59502 1.120135 -0.018671 0.168745 0.73107 23.99334 11.61271 0.098375 0.967136 0.696767 5.70577 14.19452 14.00921 0.012221 -0.274436 -0.183458 -0.07623 25.03643 12.47020 -0.769536 0.205990 0.213429 6.51548 13.15401 13.16421 0.421041 -0.150266 -0.067264 5.24015 19.07291 17.99615 0.346357 0.711962 0.708944 0.00713 21.61720 20.06090 2.869851 6.734050 5.348854 4.71436 20.22289 18.91980 -0.957991 0.630503 0.327776 0.56894 20.50530 19.17647 -1.548689 0.776394 1.030736 5.88511 20.11231 11.62420 0.092550 0.055808 0.125501 1.61278 5.35828 14.01393 -0.437103 -0.225805 -0.414049 5.79885 13.01531 20.27365 0.603002 0.335332 0.366003 0.51780 14.97830 17.81787 -0.196829 -0.110105 -0.048785 6.72967 21.40267 12.00547 -0.042678 -0.197083 0.090233 0.76465 4.07542 13.62614 -0.130516 -0.445625 0.111351 6.63408 13.68444 21.41066 0.826807 -0.411213 4.963076 -0.32045 14.33973 16.63732 -0.007135 -0.056098 0.211516 1.51688 20.59205 16.35582 -0.076558 0.102226 0.147290 5.97811 4.87536 9.27823 0.378906 -0.606926 -0.503854 1.46495 17.79520 19.81280 0.803694 -1.134141 -0.856014 4.83743 10.24081 18.29844 0.125294 -0.155203 -0.135277 0.16324 20.75468 17.09386 -0.346960 -0.210383 0.025924 7.33880 4.72652 8.52543 -0.725626 -0.344476 -0.078860 0.13516 18.51633 19.83140 -0.008224 -0.219398 0.392018 6.19106 9.47568 18.29069 -0.438633 0.027123 -0.239380 6.67677 23.19463 13.78946 0.215496 -0.096647 -0.101188 0.81383 2.27293 11.84401 -0.404700 0.298586 0.050479 -0.27021 12.22920 15.23360 -0.282975 0.180402 0.134552 5.18620 23.61492 13.49503 0.571923 -0.007089 0.561868 2.31724 1.84578 12.13529 -1.238526 -0.104165 -1.373844 1.21901 12.42598 14.76401 0.071015 0.128681 -0.014910 -0.04041 21.12258 11.85861 -0.015679 -0.313966 0.392602 7.53877 4.35433 13.75833 0.002544 -0.206781 0.339249 -0.14848 13.50780 21.17698 0.079323 -4.249185 4.644113 6.45521 14.52818 16.89044 -0.009032 0.294826 -0.219541 0.24568 21.11589 13.40374 -0.198561 -0.312832 -0.319243 7.24645 4.35067 12.22789 0.275925 0.250053 0.319650 0.14035 14.99980 20.88610 -0.220138 0.353140 0.275040 6.14607 13.02606 17.19227 0.141170 0.313562 0.119025 1.54113 20.93889 9.11204 0.352456 -0.461249 -0.535318 4.90766 17.26751 16.51537 0.089821 -0.062856 -0.036335 2.88161 20.28163 8.59502 1.120135 -0.018671 0.168745 3.53543 17.91824 17.04408 -0.033200 0.023585 -0.016758 6.76033 1.46156 14.00921 0.012221 -0.274436 -0.183458 7.57004 0.42106 13.16421 0.421041 -0.150266 -0.067264 6.29471 6.33995 17.99615 0.346357 0.711962 0.708944 1.06169 8.88425 20.06090 2.869851 6.734050 5.348854 5.76892 7.48994 18.91980 -0.957991 0.630503 0.327776 1.62350 7.77234 19.17647 -1.548689 0.776394 1.030736 1.57236 2.24535 17.81787 -0.196829 -0.110105 -0.048785 0.73410 1.60678 16.63732 -0.007135 -0.056098 0.211516 3.78287 22.97376 18.29844 0.125294 -0.155203 -0.135277 5.13650 22.20864 18.29069 -0.438633 0.027123 -0.239380 -1.32477 24.96216 15.23360 -0.282975 0.180402 0.134552 0.16446 25.15893 14.76401 0.071015 0.128681 -0.014910 7.50977 1.79523 16.89044 -0.009032 0.294826 -0.219541 7.20063 0.29311 17.19227 0.141170 0.313562 0.119025 5.96222 4.53455 16.51537 0.089821 -0.062856 -0.036335 4.58999 5.18529 17.04408 -0.033200 0.023585 -0.016758 8.47028 8.06473 9.02177 0.238793 0.180522 0.324229 4.80396 9.81935 10.43241 -0.143446 -0.016277 0.092077 5.66516 6.61830 14.21407 0.005976 0.042909 0.036912 1.82477 18.86400 11.41660 -0.104488 -0.034991 -0.136703 5.63634 2.70458 19.01346 0.301372 0.085437 -0.135421 7.41573 20.79768 9.02177 0.238793 0.180522 0.324229 -0.96489 17.40145 16.63215 -0.095921 -0.013412 0.272332 3.74940 22.55230 10.43241 -0.143446 -0.016277 0.092077 2.67818 15.65244 15.19880 -0.022448 -0.013567 0.075998 4.61060 19.35126 14.21407 0.005976 0.042909 0.036912 2.87933 6.13104 11.41660 -0.104488 -0.034991 -0.136703 4.58178 15.43753 19.01346 0.301372 0.085437 -0.135421 1.76276 12.58082 19.06135 0.058488 -0.089202 -0.442502 0.08967 4.66850 16.63215 -0.095921 -0.013412 0.272332 3.73274 2.91949 15.19880 -0.022448 -0.013567 0.075998 0.70820 25.31378 19.06135 0.058488 -0.089202 -0.442502 1.57830 9.55055 10.23275 -0.094433 0.010734 0.199698 7.80017 10.55742 11.04340 -0.176673 -0.159464 -0.061983 2.83216 5.97921 15.38257 0.029430 -0.008331 -0.015869 4.66586 19.48915 10.23660 0.159310 0.092798 -0.321408 2.81201 3.69679 18.15401 0.189478 -0.271284 0.028637 0.52374 22.28350 10.23275 -0.094433 0.010734 0.199698 5.90608 15.91508 15.40798 -0.062722 -0.015319 -0.083774 6.74562 23.29037 11.04340 -0.176673 -0.159464 -0.061983 -0.31385 14.90371 14.58227 0.036689 -0.055733 -0.037711 1.77760 18.71216 15.38257 0.029430 -0.008331 -0.015869 5.72041 6.75620 10.23660 0.159310 0.092798 -0.321408 1.75745 16.42974 18.15401 0.189478 -0.271284 0.028637 4.55580 11.57687 19.94389 -0.149793 0.285856 0.117308 6.96064 3.18212 15.40798 -0.062722 -0.015319 -0.083774 0.74070 2.17076 14.58227 0.036689 -0.055733 -0.037711 3.50125 24.30983 19.94389 -0.149793 0.285856 0.117308 ----------------------------------------------------------------------------------- total drift: 0.070144 0.032201 -0.059162 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1356.6595916621 eV energy without entropy= -1356.6595916621 energy(sigma->0) = -1356.65959166 d Force =-0.6604215E+01[-0.199E+02, 0.672E+01] d Energy =-0.6157919E+01-0.446E+00 d Force = 0.5627443E+03[ 0.520E+03, 0.605E+03] d Ewald = 0.5633960E+03-0.652E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 6.157919 1 .order 6.604215 -6.717082 19.925511 (g-gl).g = 0.672E+01 g.g = 0.672E+01 gl.gl = 0.000E+00 g(Force) = 0.672E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.27202 (harmonic = 0.25212) maximal distance =0.04147672 next E = -1363.740088 (d E = -0.92258) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6091019E+01 (-0.5361985E+02) number of electron 1119.9999896 magnetization augmentation part 70.1264890 magnetization free energy = -0.134179006400E+04 energy without entropy= -0.134179006400E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1549711E+01 (-0.2336489E+01) number of electron 1119.9999897 magnetization augmentation part 69.9897762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7787 0.7787 free energy = -0.134333977503E+04 energy without entropy= -0.134333977503E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2936416E+00 (-0.6858879E-01) number of electron 1119.9999897 magnetization augmentation part 69.9781581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5296 1.2541 1.8051 free energy = -0.134304613342E+04 energy without entropy= -0.134304613342E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2748459E+00 (-0.6316655E-01) number of electron 1119.9999897 magnetization augmentation part 69.9891813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4238 2.2978 1.1495 0.8241 free energy = -0.134277128750E+04 energy without entropy= -0.134277128750E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.1746047E-01 (-0.1884611E-01) number of electron 1119.9999897 magnetization augmentation part 69.9970982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 2.6415 0.8954 0.8954 0.9515 free energy = -0.134275382703E+04 energy without entropy= -0.134275382703E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3134059E-02 (-0.3356292E-02) number of electron 1119.9999897 magnetization augmentation part 69.9897962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 2.4843 0.9758 0.9758 1.1005 1.1005 free energy = -0.134275069297E+04 energy without entropy= -0.134275069297E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.9444040E-03 (-0.4130196E-03) number of electron 1119.9999897 magnetization augmentation part 69.9911997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 2.5681 1.6176 1.3343 0.9361 0.9361 0.8497 free energy = -0.134275163738E+04 energy without entropy= -0.134275163738E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1304802E-02 (-0.4066835E-03) number of electron 1119.9999897 magnetization augmentation part 69.9869741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3977 2.9697 2.0261 1.2366 0.9243 0.9243 0.9494 0.7534 free energy = -0.134275294218E+04 energy without entropy= -0.134275294218E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.1694464E-02 (-0.3483069E-03) number of electron 1119.9999897 magnetization augmentation part 69.9848734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3246 2.8482 2.1147 1.1299 1.0686 0.9349 0.9349 0.7827 0.7827 free energy = -0.134275463664E+04 energy without entropy= -0.134275463664E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1196471E-02 (-0.9118948E-04) number of electron 1119.9999897 magnetization augmentation part 69.9869118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 2.7031 2.2665 1.0962 1.0962 1.0354 1.0354 0.8747 0.9006 0.9006 free energy = -0.134275583311E+04 energy without entropy= -0.134275583311E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.9732215E-03 (-0.1256889E-04) number of electron 1119.9999897 magnetization augmentation part 69.9866725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 3.5349 2.7154 1.6138 1.6138 0.9064 0.9064 0.9283 0.9283 0.9288 0.9288 free energy = -0.134275680634E+04 energy without entropy= -0.134275680634E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.2776670E-02 (-0.1132771E-03) number of electron 1119.9999897 magnetization augmentation part 69.9869710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 4.0596 2.6972 1.6727 1.5285 0.8750 0.8750 0.9598 0.9598 0.9837 0.9837 0.8131 free energy = -0.134275958301E+04 energy without entropy= -0.134275958301E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.6101615E-03 (-0.5102802E-04) number of electron 1119.9999897 magnetization augmentation part 69.9877886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 4.5069 2.5899 1.7429 1.3630 1.3630 0.8897 0.8897 0.9407 0.9407 0.8967 0.8967 0.5703 free energy = -0.134276019317E+04 energy without entropy= -0.134276019317E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3778904E-03 (-0.2522787E-05) number of electron 1119.9999897 magnetization augmentation part 69.9875856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5382 5.0569 2.5489 2.0842 1.5850 1.5850 0.9106 0.9106 0.8907 0.8907 0.9278 0.9278 0.9295 0.7488 free energy = -0.134276057106E+04 energy without entropy= -0.134276057106E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6569533E-03 (-0.5878419E-05) number of electron 1119.9999897 magnetization augmentation part 69.9874116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5772 5.5689 2.5607 2.5607 1.6710 1.6710 0.9019 0.9019 0.9322 0.9322 0.9427 0.9427 0.9258 0.8933 0.6756 free energy = -0.134276122801E+04 energy without entropy= -0.134276122801E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3253774E-03 (-0.2831977E-05) number of electron 1119.9999897 magnetization augmentation part 69.9873549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5548 5.8419 2.6167 2.6167 1.6635 1.6635 0.9221 0.9221 0.9440 0.9440 0.9074 0.9074 0.9264 0.9264 0.7598 0.7598 free energy = -0.134276155339E+04 energy without entropy= -0.134276155339E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1584597E-03 (-0.7458562E-06) number of electron 1119.9999897 magnetization augmentation part 69.9873545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6001 6.1729 2.9942 2.5536 1.7088 1.7088 1.2738 1.2738 0.8925 0.8925 0.9117 0.9117 0.9376 0.9376 0.8749 0.8749 0.6828 free energy = -0.134276171185E+04 energy without entropy= -0.134276171185E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1986435E-03 (-0.1126113E-05) number of electron 1119.9999897 magnetization augmentation part 69.9873818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6357 6.5218 3.4809 2.3996 1.8868 1.8868 1.3032 1.3032 0.8977 0.8977 0.9361 0.9361 1.0906 1.0637 0.8741 0.8741 0.7608 0.6932 free energy = -0.134276191049E+04 energy without entropy= -0.134276191049E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1165956E-03 (-0.7321678E-06) number of electron 1119.9999897 magnetization augmentation part 69.9873923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6695 6.9451 3.9596 2.4579 2.0101 1.7195 1.7195 0.8985 0.8985 1.1773 1.1773 0.9480 0.9480 1.0682 0.8664 0.8664 0.8662 0.8662 0.6579 free energy = -0.134276202709E+04 energy without entropy= -0.134276202709E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5811373E-04 (-0.2603363E-06) number of electron 1119.9999897 magnetization augmentation part 69.9873923 magnetization free energy = -0.134276208520E+04 energy without entropy= -0.134276208520E+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 -44.4061 2 -42.3441 3 -44.4061 4 -42.3941 5 -43.2258 6 -43.1511 7 -42.4681 8 -42.3441 9 -42.4663 10 -42.3941 11 -43.2258 12 -42.2898 13 -43.1511 14 -42.4681 15 -42.4663 16 -42.2898 17 -97.8928 18 -98.4540 19 -98.5675 20 -97.0498 21 -97.8928 22 -98.0872 23 -98.5224 24 -98.4540 25 -98.5675 26 -97.0498 27 -98.4845 28 -98.0872 29 -98.5224 30 -98.2313 31 -98.4845 32 -98.2313 33 -77.5066 34 -77.6739 35 -77.6047 36 -77.1311 37 -79.1895 38 -77.5066 39 -77.6287 40 -78.1058 41 -77.9736 42 -78.1987 43 -76.4191 44 -77.9389 45 -78.2137 46 -76.4672 47 -78.1324 48 -77.9887 49 -77.0844 50 -77.6739 51 -77.8308 52 -78.2254 53 -77.6047 54 -77.7593 55 -78.1934 56 -78.0066 57 -78.2175 58 -76.8809 59 -77.1311 60 -77.4038 61 -77.8120 62 -78.3277 63 -78.3602 64 -78.4422 65 -78.7500 66 -78.2489 67 -78.5135 68 -76.4088 69 -79.1895 70 -78.5527 71 -79.2893 72 -78.1467 73 -78.5499 74 -80.0570 75 -77.0579 76 -77.6287 77 -78.1058 78 -77.8190 79 -77.9736 80 -78.1987 81 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interactions contributing to vdW energy: 2576184 Edisp (eV): -20.96255 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 315599.34344318374.75830************ 449.46699 2579.15515 811.83510 Hartree334216.55864336918.36604************ 428.39636 1680.82470 529.36016 E(xc) -5012.92240 -5014.24063 -5017.59775 1.23289 4.90963 1.09304 Local ************************639715.47900 -854.94435 -4040.47041 -1323.13136 n-local -1365.73766 -1370.29208 -1380.72936 -7.29539 8.87568 2.12398 augment 310.98309 322.75912 329.02991 -0.25349 -13.18035 -0.34235 Kinetic 20348.95366 20479.52672 20598.82230 -13.73411 -215.81214 -17.34163 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -23.32280 -24.30200 -21.51923 0.50030 1.17525 0.60820 ------------------------------------------------------------------------------------- Total -11.61985 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-0.077746 6.75102 23.29358 11.04461 -0.160778 -0.110545 -0.041710 -0.31460 14.90398 14.58567 0.025613 -0.021598 -0.079560 1.77607 18.71288 15.38231 0.040348 -0.017286 0.001772 5.71809 6.75369 10.24620 0.091861 0.077674 -0.286097 1.75170 16.44149 18.15565 0.171311 -0.318335 -0.025292 4.56764 11.56941 19.94028 -0.288827 0.230259 0.106151 6.96081 3.18217 15.41064 -0.021079 -0.005463 -0.077746 0.73995 2.17103 14.58567 0.025613 -0.021598 -0.079560 3.51308 24.30237 19.94028 -0.288827 0.230259 0.106151 ----------------------------------------------------------------------------------- total drift: -0.198867 0.201886 -0.192013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1363.7246397334 eV energy without entropy= -1363.7246397334 energy(sigma->0) = -1363.72463973 d Force = 0.7280720E+01[ 0.561E-01, 0.145E+02] d Energy = 0.7065048E+01 0.216E+00 d Force =-0.4015271E+03[-0.424E+03,-0.379E+03] d Ewald =-0.4017685E+03 0.241E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5120055E+00 (-0.2070966E+02) number of electron 1119.9999935 magnetization augmentation part 69.8681280 magnetization free energy = -0.134327403258E+04 energy without entropy= -0.134327403258E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4641085E+00 (-0.5963140E+00) number of electron 1119.9999935 magnetization augmentation part 69.9803949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8284 0.8284 free energy = -0.134373814108E+04 energy without entropy= -0.134373814108E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5361451E-01 (-0.2102061E-01) number of electron 1119.9999935 magnetization augmentation part 69.9111646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5117 1.0556 1.9677 free energy = -0.134368452657E+04 energy without entropy= -0.134368452657E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1890868E-01 (-0.2066290E-01) number of electron 1119.9999934 magnetization augmentation part 69.8585069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 2.2771 0.9562 0.9562 free energy = -0.134366561789E+04 energy without entropy= -0.134366561789E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2607138E-02 (-0.4599779E-02) number of electron 1119.9999934 magnetization augmentation part 69.8750195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3977 2.7526 1.0042 1.0042 0.8299 free energy = -0.134366301075E+04 energy without entropy= -0.134366301075E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1129030E-02 (-0.1616232E-02) number of electron 1119.9999934 magnetization augmentation part 69.8811658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 2.6947 0.9860 0.9860 0.9817 0.9817 free energy = -0.134366413978E+04 energy without entropy= -0.134366413978E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.5254866E-03 (-0.2246344E-03) number of electron 1119.9999934 magnetization augmentation part 69.8819406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 2.8436 1.2017 1.2017 1.0137 1.0137 0.6996 free energy = -0.134366466527E+04 energy without entropy= -0.134366466527E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.9922032E-03 (-0.8520370E-04) number of electron 1119.9999934 magnetization augmentation part 69.8823764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 2.7849 1.5838 1.4160 0.9666 0.9666 0.8829 0.8829 free energy = -0.134366565747E+04 energy without entropy= -0.134366565747E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.8661110E-03 (-0.4554871E-04) number of electron 1119.9999934 magnetization augmentation part 69.8835126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 2.9106 2.1478 0.9653 0.9653 1.1650 1.1650 0.9446 0.7844 free energy = -0.134366652358E+04 energy without entropy= -0.134366652358E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.7762340E-03 (-0.1867751E-04) number of electron 1119.9999934 magnetization augmentation part 69.8836672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 2.6471 2.6471 1.3957 1.3957 0.9352 0.9352 0.9571 0.9571 0.7808 free energy = -0.134366729982E+04 energy without entropy= -0.134366729982E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.6061308E-03 (-0.1352227E-04) number of electron 1119.9999934 magnetization augmentation part 69.8837464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5196 3.1916 3.1916 1.5760 1.5760 0.9644 0.9644 1.0504 1.0504 0.8549 0.7763 free energy = -0.134366790595E+04 energy without entropy= -0.134366790595E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.5923779E-03 (-0.1068312E-04) number of electron 1119.9999934 magnetization augmentation part 69.8836277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5622 4.2596 2.8152 1.6832 1.6832 0.9570 0.9570 1.1133 1.1133 0.9247 0.9247 0.7533 free energy = -0.134366849833E+04 energy without entropy= -0.134366849833E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2053332E-03 (-0.5175661E-05) number of electron 1119.9999934 magnetization augmentation part 69.8832584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 4.3401 2.8526 1.7233 1.7233 0.9565 0.9565 1.1100 1.1100 0.9380 0.9380 0.7610 0.2688 free energy = -0.134366870366E+04 energy without entropy= -0.134366870366E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.6005922E-04 (-0.9212340E-06) number of electron 1119.9999934 magnetization augmentation part 69.8832584 magnetization free energy = -0.134366876372E+04 energy without entropy= -0.134366876372E+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 -44.1320 2 -42.4019 3 -44.1320 4 -42.4595 5 -43.0787 6 -43.0303 7 -42.5754 8 -42.4019 9 -42.5209 10 -42.4595 11 -43.0787 12 -42.3593 13 -43.0303 14 -42.5754 15 -42.5209 16 -42.3593 17 -98.0208 18 -98.5925 19 -98.5540 20 -97.3368 21 -98.0208 22 -98.1800 23 -98.7337 24 -98.5925 25 -98.5540 26 -97.3368 27 -98.4804 28 -98.1800 29 -98.7337 30 -98.2951 31 -98.4804 32 -98.2951 33 -77.7155 34 -77.7532 35 -77.8346 36 -76.9573 37 -79.1731 38 -77.7155 39 -77.7314 40 -78.4051 41 -78.0707 42 -78.1325 43 -76.6565 44 -78.0614 45 -78.2018 46 -76.7984 47 -78.3133 48 -77.8798 49 -77.2010 50 -77.7532 51 -77.9318 52 -78.4260 53 -77.8346 54 -77.8375 55 -78.4158 56 -78.1570 57 -78.2051 58 -77.1427 59 -76.9573 60 -77.4911 61 -77.9274 62 -78.4431 63 -78.4181 64 -78.5012 65 -78.7789 66 -78.2819 67 -78.4819 68 -76.5083 69 -79.1731 70 -78.6486 71 -79.4539 72 -78.2069 73 -78.6279 74 -79.9099 75 -77.1299 76 -77.7314 77 -78.4051 78 -77.8586 79 -78.0707 80 -78.1325 81 -76.6565 82 -77.9846 83 -78.0614 84 -78.2018 85 -76.7984 86 -77.9394 87 -78.3133 88 -77.8798 89 -77.2010 90 -78.1670 91 -77.9318 92 -78.4260 93 -78.0091 94 -77.8375 95 -78.4158 96 -77.9468 97 -78.1570 98 -78.2051 99 -77.1427 100 -77.9927 101 -77.4911 102 -77.9274 103 -77.6442 104 -78.4431 105 -78.6969 106 -78.4402 107 -79.2785 108 -78.4181 109 -78.5012 110 -78.7789 111 -78.5232 112 -78.2819 113 -78.4819 114 -76.5083 115 -78.0939 116 -78.6486 117 -79.4539 118 -78.7722 119 -78.2069 120 -78.6279 121 -79.9099 122 -78.5719 123 -77.1299 124 -78.5325 125 -77.8586 126 -77.9846 127 -77.9394 128 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-41.6115 206 -42.0678 207 -43.3879 208 -41.9136 209 -40.6964 210 -42.0189 211 -41.3490 212 -42.1933 213 -42.1893 214 -42.6097 215 -41.3611 216 -43.3865 217 -42.4994 218 -42.8219 219 -41.6282 220 -42.0002 221 -41.3609 222 -41.6974 223 -42.5350 224 -42.2728 225 -42.0789 226 -41.9136 227 -42.0189 228 -42.1933 229 -39.4536 230 -38.4336 231 -38.4903 232 -38.3854 233 -38.8102 234 -39.4536 235 -38.7365 236 -38.4336 237 -38.6316 238 -38.4903 239 -38.3854 240 -38.8102 241 -39.0373 242 -38.7365 243 -38.6316 244 -39.0373 245 -96.2290 246 -96.2234 247 -96.6705 248 -96.8894 249 -96.6635 250 -96.2290 251 -97.3299 252 -96.2234 253 -96.8399 254 -96.6705 255 -96.8894 256 -96.6635 257 -96.1983 258 -97.3299 259 -96.8399 260 -96.1983 E-fermi : -2.8275 XC(G=0): -4.2241 alpha+bet : -3.4415 Fermi energy: -2.8274883714 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1479 2.00000 2 -32.1479 2.00000 3 -31.7598 2.00000 4 -31.7598 2.00000 5 -31.5252 2.00000 6 -31.5252 2.00000 7 -31.4535 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2.00000 299 -8.8558 2.00000 300 -8.8450 2.00000 301 -8.7961 2.00000 302 -8.7932 2.00000 303 -8.7440 2.00000 304 -8.7345 2.00000 305 -8.5531 2.00000 306 -8.5475 2.00000 307 -8.4925 2.00000 308 -8.4896 2.00000 309 -8.4575 2.00000 310 -8.4539 2.00000 311 -8.4107 2.00000 312 -8.4091 2.00000 313 -8.3601 2.00000 314 -8.3474 2.00000 315 -8.3021 2.00000 316 -8.2923 2.00000 317 -8.2573 2.00000 318 -8.2457 2.00000 319 -8.1359 2.00000 320 -8.1262 2.00000 321 -8.1084 2.00000 322 -8.1056 2.00000 323 -8.0866 2.00000 324 -8.0819 2.00000 325 -8.0608 2.00000 326 -8.0521 2.00000 327 -7.9839 2.00000 328 -7.9789 2.00000 329 -7.9370 2.00000 330 -7.9344 2.00000 331 -7.8472 2.00000 332 -7.8345 2.00000 333 -7.6205 2.00000 334 -7.6199 2.00000 335 -7.4839 2.00000 336 -7.4830 2.00000 337 -7.2940 2.00000 338 -7.2873 2.00000 339 -7.2453 2.00000 340 -7.2432 2.00000 341 -7.2023 2.00000 342 -7.2007 2.00000 343 -7.1437 2.00000 344 -7.1377 2.00000 345 -7.0733 2.00000 346 -7.0669 2.00000 347 -7.0303 2.00000 348 -7.0009 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0.71010 25.31190 19.05294 0.049547 -0.074943 -0.360738 1.57598 9.55059 10.23692 -0.112646 -0.001055 0.240599 7.79700 10.55492 11.04245 -0.154099 -0.076879 -0.002893 2.83284 5.97896 15.38247 0.024808 -0.025453 0.000079 4.66815 19.49075 10.23095 0.080580 0.068949 -0.245105 2.81539 3.69118 18.15402 0.142579 -0.252496 -0.001082 0.52143 22.28355 10.23692 -0.112646 -0.001055 0.240599 5.90532 15.91488 15.40648 -0.018016 -0.001199 -0.044111 6.74244 23.28787 11.04245 -0.154099 -0.076879 -0.002893 -0.31328 14.90299 14.58116 0.020879 -0.019980 -0.081719 1.77828 18.71191 15.38247 0.024808 -0.025453 0.000079 5.72271 6.75780 10.23095 0.080580 0.068949 -0.245105 1.76084 16.42413 18.15402 0.142579 -0.252496 -0.001082 4.55147 11.58159 19.94596 -0.226191 0.191897 0.077510 6.95988 3.18193 15.40648 -0.018016 -0.001199 -0.044111 0.74128 2.17004 14.58116 0.020879 -0.019980 -0.081719 3.49691 24.31455 19.94596 -0.226191 0.191897 0.077510 ----------------------------------------------------------------------------------- total drift: -0.223180 0.005542 -0.112564 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1364.6653644020 eV energy without entropy= -1364.6653644020 energy(sigma->0) = -1364.66536440 d Force = 0.9493224E+00[ 0.222E+00, 0.168E+01] d Energy = 0.9407247E+00 0.860E-02 d Force = 0.2251805E+03[ 0.224E+03, 0.226E+03] d Ewald = 0.2251429E+03 0.376E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.940725 1 .order -0.949322 -1.676458 -0.222186 (g-gl).g = 0.206E+01 g.g = 0.199E+01 gl.gl = 0.672E+01 g(Force) = 0.199E+01 g(Stress)= 0.000E+00 ortho =-0.770E-01 gamma = 0.30710 trial = 0.85440 opt step = 0.99054 (harmonic = 0.98494) maximal distance =0.09000715 next E = -1364.683031 (d E = -0.95839) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.5052619E-02 (-0.5247207E+00) number of electron 1119.9999935 magnetization augmentation part 69.8618761 magnetization free energy = -0.134367375628E+04 energy without entropy= -0.134367375628E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1045134E-01 (-0.1396418E-01) number of electron 1119.9999935 magnetization augmentation part 69.8761137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9683 0.9683 free energy = -0.134368420762E+04 energy without entropy= -0.134368420762E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1576726E-02 (-0.5155000E-03) number of electron 1119.9999935 magnetization augmentation part 69.8674143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 1.0401 1.7907 free energy = -0.134368263090E+04 energy without entropy= -0.134368263090E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4991247E-03 (-0.3177550E-03) number of electron 1119.9999935 magnetization augmentation part 69.8623497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 2.1501 0.9461 0.9461 free energy = -0.134368213177E+04 energy without entropy= -0.134368213177E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1448167E-04 (-0.6210425E-04) number of electron 1119.9999935 magnetization augmentation part 69.8623497 magnetization free energy = -0.134368211729E+04 energy without entropy= -0.134368211729E+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 -44.0910 2 -42.4079 3 -44.0910 4 -42.4673 5 -43.0582 6 -43.0102 7 -42.5869 8 -42.4079 9 -42.5265 10 -42.4673 11 -43.0582 12 -42.3670 13 -43.0102 14 -42.5869 15 -42.5265 16 -42.3670 17 -98.0420 18 -98.6103 19 -98.5549 20 -97.3785 21 -98.0420 22 -98.1906 23 -98.7629 24 -98.6103 25 -98.5549 26 -97.3785 27 -98.4796 28 -98.1906 29 -98.7629 30 -98.3020 31 -98.4796 32 -98.3020 33 -77.7480 34 -77.7650 35 -77.8703 36 -76.9307 37 -79.1689 38 -77.7480 39 -77.7437 40 -78.4487 41 -78.0824 42 -78.1237 43 -76.6897 44 -78.0769 45 -78.2010 46 -76.8453 47 -78.3380 48 -77.8649 49 -77.2147 50 -77.7650 51 -77.9442 52 -78.4538 53 -77.8703 54 -77.8460 55 -78.4474 56 -78.1765 57 -78.2047 58 -77.1788 59 -76.9306 60 -77.5006 61 -77.9405 62 -78.4567 63 -78.4246 64 -78.5065 65 -78.7808 66 -78.2847 67 -78.4765 68 -76.5199 69 -79.1689 70 -78.6599 71 -79.4764 72 -78.2125 73 -78.6360 74 -79.8868 75 -77.1395 76 -77.7437 77 -78.4487 78 -77.8624 79 -78.0824 80 -78.1237 81 -76.6897 82 -77.9857 83 -78.0769 84 -78.2010 85 -76.8453 86 -77.9320 87 -78.3380 88 -77.8649 89 -77.2147 90 -78.1678 91 -77.9442 92 -78.4538 93 -78.0149 94 -77.8460 95 -78.4474 96 -77.9534 97 -78.1765 98 -78.2047 99 -77.1788 100 -77.9880 101 -77.5006 102 -77.9405 103 -77.6556 104 -78.4567 105 -78.7055 106 -78.4500 107 -79.2595 108 -78.4246 109 -78.5065 110 -78.7808 111 -78.5260 112 -78.2847 113 -78.4765 114 -76.5199 115 -78.1048 116 -78.6599 117 -79.4764 118 -78.7826 119 -78.2125 120 -78.6360 121 -79.8868 122 -78.5899 123 -77.1395 124 -78.5449 125 -77.8624 126 -77.9857 127 -77.9320 128 -78.1678 129 -78.0149 130 -77.9534 131 -77.9880 132 -77.6556 133 -78.7055 134 -78.4500 135 -79.2595 136 -78.5260 137 -78.1048 138 -78.7826 139 -78.5899 140 -78.5449 141 -42.8851 142 -42.3058 143 -41.6310 144 -42.3978 145 -41.6836 146 -41.5897 147 -41.3803 148 -41.6889 149 -42.0400 150 -43.0075 151 -41.6469 152 -41.7650 153 -40.5814 154 -41.9484 155 -41.9605 156 -40.2973 157 -42.8851 158 -42.3376 159 -42.9871 160 -42.3058 161 -42.1044 162 -42.7456 163 -41.3378 164 -42.1322 165 -44.0371 166 -41.6146 167 -42.0802 168 -43.3855 169 -40.7131 170 -41.3505 171 -41.6310 172 -42.1961 173 -42.3978 174 -42.6137 175 -41.3632 176 -43.3627 177 -42.5020 178 -42.8347 179 -41.6836 180 -41.5897 181 -41.3803 182 -41.6255 183 -41.6889 184 -42.0400 185 -43.0075 186 -42.0033 187 -41.6469 188 -41.7650 189 -40.5814 190 -41.3663 191 -41.9484 192 -41.9605 193 -40.2973 194 -41.7028 195 -42.3376 196 -42.9871 197 -42.5449 198 -42.1044 199 -42.7456 200 -42.2858 201 -41.3378 202 -42.1322 203 -44.0371 204 -42.0980 205 -41.6147 206 -42.0802 207 -43.3855 208 -41.9329 209 -40.7131 210 -42.0279 211 -41.3505 212 -42.2030 213 -42.1961 214 -42.6137 215 -41.3632 216 -43.3627 217 -42.5020 218 -42.8347 219 -41.6255 220 -42.0033 221 -41.3663 222 -41.7028 223 -42.5449 224 -42.2858 225 -42.0980 226 -41.9329 227 -42.0279 228 -42.2030 229 -39.4489 230 -38.4342 231 -38.5003 232 -38.3954 233 -38.8162 234 -39.4489 235 -38.7505 236 -38.4342 237 -38.6416 238 -38.5003 239 -38.3955 240 -38.8162 241 -39.0250 242 -38.7505 243 -38.6416 244 -39.0250 245 -96.2371 246 -96.2322 247 -96.6807 248 -96.8934 249 -96.6704 250 -96.2371 251 -97.3416 252 -96.2322 253 -96.8506 254 -96.6807 255 -96.8934 256 -96.6704 257 -96.2040 258 -97.3416 259 -96.8506 260 -96.2040 E-fermi : -2.8475 XC(G=0): -4.2172 alpha+bet : -3.4415 Fermi energy: -2.8475028949 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1434 2.00000 2 -32.1434 2.00000 3 -31.7481 2.00000 4 -31.7481 2.00000 5 -31.5316 2.00000 6 -31.5316 2.00000 7 -31.4674 2.00000 8 -31.4674 2.00000 9 -31.3770 2.00000 10 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-0.344023 1.57468 9.55057 10.23902 -0.106869 -0.001672 0.239583 7.79564 10.55400 11.04211 -0.153143 -0.071782 0.002141 2.83320 5.97880 15.38250 0.022581 -0.026190 0.000374 4.66889 19.49141 10.22852 0.079901 0.067998 -0.239971 2.81685 3.68841 18.15375 0.138907 -0.243004 0.003771 0.52012 22.28353 10.23902 -0.106869 -0.001672 0.239583 5.90517 15.91484 15.40581 -0.017440 -0.000605 -0.038887 6.74108 23.28696 11.04211 -0.153143 -0.071782 0.002141 -0.31307 14.90284 14.58045 0.020572 -0.019837 -0.081794 1.77864 18.71176 15.38250 0.022581 -0.026190 0.000374 5.72345 6.75845 10.22852 0.079901 0.067998 -0.239971 1.76229 16.42137 18.15375 0.138907 -0.243004 0.003771 4.54889 11.58353 19.94686 -0.217662 0.186067 0.073856 6.95973 3.18189 15.40581 -0.017440 -0.000605 -0.038887 0.74149 2.16988 14.58045 0.020572 -0.019837 -0.081794 3.49433 24.31649 19.94686 -0.217662 0.186067 0.073856 ----------------------------------------------------------------------------------- total drift: -0.287305 -0.051342 -0.148346 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1364.6830112857 eV energy without entropy= -1364.6830112857 energy(sigma->0) = -1364.68301129 d Force = 0.1813864E-01[ 0.875E-03, 0.354E-01] d Energy = 0.1764688E-01 0.492E-03 d Force = 0.3568552E+02[ 0.357E+02, 0.357E+02] d Ewald = 0.3568539E+02 0.123E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4031647E+00 (-0.8720786E+01) number of electron 1119.9999928 magnetization augmentation part 69.9501659 magnetization free energy = -0.134408529646E+04 energy without entropy= -0.134408529646E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1881423E+00 (-0.2294260E+00) number of electron 1119.9999927 magnetization augmentation part 69.9352393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1556 1.1556 free energy = -0.134427343880E+04 energy without entropy= -0.134427343880E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2468357E-01 (-0.8103892E-02) number of electron 1119.9999927 magnetization augmentation part 69.9297098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 1.0533 1.7512 free energy = -0.134424875522E+04 energy without entropy= -0.134424875522E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6778281E-02 (-0.2859175E-02) number of electron 1119.9999927 magnetization augmentation part 69.9368496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 2.0491 1.0620 1.0620 free energy = -0.134424197694E+04 energy without entropy= -0.134424197694E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2001905E-03 (-0.6246070E-03) number of electron 1119.9999927 magnetization augmentation part 69.9322732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 2.2140 1.1671 1.1671 0.8620 free energy = -0.134424177675E+04 energy without entropy= -0.134424177675E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2761584E-03 (-0.1077869E-03) number of electron 1119.9999927 magnetization augmentation part 69.9320699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 2.4472 1.5985 1.0931 0.9635 0.9635 free energy = -0.134424205291E+04 energy without entropy= -0.134424205291E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6098397E-03 (-0.3387493E-04) number of electron 1119.9999927 magnetization augmentation part 69.9321358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4573 2.6588 1.9627 1.1133 0.9560 1.0266 1.0266 free energy = -0.134424266275E+04 energy without entropy= -0.134424266275E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.6978175E-03 (-0.3505485E-04) number of electron 1119.9999927 magnetization augmentation part 69.9322089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 2.8405 2.0058 1.0018 1.0018 1.1147 1.1147 0.8000 free energy = -0.134424336057E+04 energy without entropy= -0.134424336057E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.5788972E-03 (-0.1258050E-04) number of electron 1119.9999927 magnetization augmentation part 69.9323277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 2.8633 2.3277 1.2969 1.2969 0.9400 0.9400 1.0399 1.0399 free energy = -0.134424393946E+04 energy without entropy= -0.134424393946E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4817441E-03 (-0.5621994E-05) number of electron 1119.9999927 magnetization augmentation part 69.9322789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6075 4.0641 2.5246 1.6840 1.0368 1.0368 1.1722 0.8916 1.0287 1.0287 free energy = -0.134424442121E+04 energy without entropy= -0.134424442121E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.4613322E-03 (-0.8277874E-05) number of electron 1119.9999927 magnetization augmentation part 69.9322632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6101 4.3920 2.5998 1.9218 1.0809 1.0809 1.0659 1.0659 1.1034 0.8954 0.8954 free energy = -0.134424488254E+04 energy without entropy= -0.134424488254E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1689230E-03 (-0.3343768E-05) number of electron 1119.9999927 magnetization augmentation part 69.9320344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5651 4.8334 2.5646 1.8624 1.4296 1.0156 1.0156 1.0624 1.0624 0.9520 0.9520 0.4655 free energy = -0.134424505146E+04 energy without entropy= -0.134424505146E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1156340E-03 (-0.1045789E-05) number of electron 1119.9999927 magnetization augmentation part 69.9319990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6048 5.4602 2.6363 1.8438 1.8438 1.1395 0.9806 0.9806 0.9213 0.8846 0.8846 0.8409 0.8409 free energy = -0.134424516710E+04 energy without entropy= -0.134424516710E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1011913E-03 (-0.6488464E-06) number of electron 1119.9999927 magnetization augmentation part 69.9319772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6218 5.6926 2.8009 1.9429 1.9429 1.0741 1.0741 0.9998 0.9998 1.2173 1.0487 0.8738 0.8738 0.5424 free energy = -0.134424526829E+04 energy without entropy= -0.134424526829E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7847547E-04 (-0.4604652E-06) number of electron 1119.9999927 magnetization augmentation part 69.9319772 magnetization free energy = -0.134424534676E+04 energy without entropy= -0.134424534676E+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 -43.9301 2 -42.4636 3 -43.9301 4 -42.5193 5 -42.9080 6 -42.9958 7 -42.6194 8 -42.4636 9 -42.5795 10 -42.5193 11 -42.9080 12 -42.4248 13 -42.9958 14 -42.6194 15 -42.5795 16 -42.4248 17 -98.0335 18 -98.7035 19 -98.4943 20 -97.4535 21 -98.0335 22 -98.2504 23 -98.8186 24 -98.7035 25 -98.4943 26 -97.4535 27 -98.4652 28 -98.2504 29 -98.8186 30 -98.3376 31 -98.4652 32 -98.3376 33 -77.5612 34 -77.6999 35 -77.7711 36 -77.2730 37 -79.1213 38 -77.5612 39 -77.8223 40 -78.5549 41 -78.1649 42 -78.0635 43 -76.8398 44 -78.1630 45 -78.2004 46 -76.7422 47 -78.4712 48 -77.7901 49 -77.3517 50 -77.6999 51 -77.9711 52 -78.4324 53 -77.7711 54 -77.8972 55 -78.4907 56 -78.2586 57 -78.1157 58 -77.3101 59 -77.2730 60 -77.5836 61 -78.0735 62 -78.5102 63 -78.4741 64 -78.5543 65 -78.8002 66 -78.3255 67 -78.4284 68 -76.6342 69 -79.1213 70 -78.7219 71 -79.5624 72 -78.2801 73 -78.6799 74 -79.8010 75 -77.2101 76 -77.8223 77 -78.5549 78 -77.8987 79 -78.1649 80 -78.0635 81 -76.8398 82 -77.9850 83 -78.1630 84 -78.2004 85 -76.7422 86 -77.9365 87 -78.4712 88 -77.7901 89 -77.3517 90 -78.1166 91 -77.9711 92 -78.4324 93 -78.0596 94 -77.8972 95 -78.4907 96 -77.9866 97 -78.2586 98 -78.1157 99 -77.3101 100 -77.9878 101 -77.5836 102 -78.0735 103 -77.6830 104 -78.5102 105 -78.7319 106 -78.5182 107 -79.1898 108 -78.4741 109 -78.5543 110 -78.8002 111 -78.5712 112 -78.3255 113 -78.4284 114 -76.6342 115 -78.1604 116 -78.7219 117 -79.5624 118 -78.8324 119 -78.2801 120 -78.6799 121 -79.8010 122 -78.6542 123 -77.2101 124 -78.5669 125 -77.8987 126 -77.9850 127 -77.9365 128 -78.1166 129 -78.0596 130 -77.9866 131 -77.9878 132 -77.6830 133 -78.7319 134 -78.5182 135 -79.1898 136 -78.5712 137 -78.1604 138 -78.8324 139 -78.6542 140 -78.5669 141 -42.8684 142 -42.3644 143 -41.7194 144 -42.5227 145 -41.7373 146 -41.6935 147 -41.4199 148 -41.7523 149 -42.0564 150 -42.8656 151 -41.7083 152 -41.8748 153 -40.5636 154 -41.9993 155 -41.8086 156 -40.4511 157 -42.8684 158 -42.4238 159 -43.1402 160 -42.3644 161 -42.1942 162 -42.9347 163 -41.4196 164 -42.1544 165 -43.7892 166 -41.7365 167 -42.1547 168 -43.0298 169 -40.8169 170 -41.3975 171 -41.7194 172 -42.2376 173 -42.5227 174 -42.6520 175 -41.5361 176 -43.1913 177 -42.5655 178 -42.6426 179 -41.7373 180 -41.6935 181 -41.4199 182 -41.6688 183 -41.7523 184 -42.0564 185 -42.8656 186 -42.0939 187 -41.7083 188 -41.8748 189 -40.5636 190 -41.4392 191 -41.9993 192 -41.8086 193 -40.4511 194 -41.7877 195 -42.4238 196 -43.1402 197 -42.5881 198 -42.1942 199 -42.9347 200 -42.3081 201 -41.4196 202 -42.1544 203 -43.7892 204 -42.1648 205 -41.7365 206 -42.1547 207 -43.0298 208 -41.9722 209 -40.8169 210 -42.0740 211 -41.3975 212 -42.2214 213 -42.2376 214 -42.6520 215 -41.5361 216 -43.1913 217 -42.5655 218 -42.6426 219 -41.6688 220 -42.0939 221 -41.4392 222 -41.7877 223 -42.5881 224 -42.3081 225 -42.1648 226 -41.9722 227 -42.0740 228 -42.2214 229 -39.4304 230 -38.5128 231 -38.5689 232 -38.4585 233 -38.8046 234 -39.4304 235 -38.8482 236 -38.5128 237 -38.6869 238 -38.5689 239 -38.4585 240 -38.8046 241 -38.9526 242 -38.8482 243 -38.6869 244 -38.9526 245 -96.3000 246 -96.2666 247 -96.7273 248 -96.8947 249 -96.7165 250 -96.3000 251 -97.3953 252 -96.2666 253 -96.8890 254 -96.7273 255 -96.8947 256 -96.7165 257 -96.1952 258 -97.3953 259 -96.8890 260 -96.1952 E-fermi : -2.9626 XC(G=0): -4.2228 alpha+bet : -3.4415 Fermi energy: -2.9626205856 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1254 2.00000 2 -32.1254 2.00000 3 -31.6781 2.00000 4 -31.6781 2.00000 5 -31.5648 2.00000 6 -31.5648 2.00000 7 -31.5214 2.00000 8 -31.5214 2.00000 9 -31.4222 2.00000 10 -31.4222 2.00000 11 -31.2964 2.00000 12 -31.2964 2.00000 13 -31.2393 2.00000 14 -31.2393 2.00000 15 -31.1834 2.00000 16 -31.1834 2.00000 17 -27.2474 2.00000 18 -27.2474 2.00000 19 -27.1295 2.00000 20 -27.1295 2.00000 21 -26.7604 2.00000 22 -26.7604 2.00000 23 -26.7154 2.00000 24 -26.7154 2.00000 25 -26.6528 2.00000 26 -26.6528 2.00000 27 -26.6208 2.00000 28 -26.6208 2.00000 29 -26.0874 2.00000 30 -26.0874 2.00000 31 -25.4518 2.00000 32 -25.4518 2.00000 33 -24.3608 2.00000 34 -24.3608 2.00000 35 -24.2446 2.00000 36 -24.2446 2.00000 37 -23.8562 2.00000 38 -23.8562 2.00000 39 -23.7829 2.00000 40 -23.7829 2.00000 41 -23.5438 2.00000 42 -23.5438 2.00000 43 -23.4777 2.00000 44 -23.4777 2.00000 45 -23.4327 2.00000 46 -23.4326 2.00000 47 -23.4119 2.00000 48 -23.4113 2.00000 49 -23.4084 2.00000 50 -23.4079 2.00000 51 -23.3414 2.00000 52 -23.3414 2.00000 53 -23.3104 2.00000 54 -23.3104 2.00000 55 -23.1984 2.00000 56 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2.00000 106 -22.3735 2.00000 107 -22.3300 2.00000 108 -22.3299 2.00000 109 -22.1606 2.00000 110 -22.1606 2.00000 111 -21.9849 2.00000 112 -21.9849 2.00000 113 -21.9078 2.00000 114 -21.9078 2.00000 115 -21.8744 2.00000 116 -21.8744 2.00000 117 -21.5199 2.00000 118 -21.5199 2.00000 119 -21.5105 2.00000 120 -21.5105 2.00000 121 -21.4131 2.00000 122 -21.4131 2.00000 123 -21.2150 2.00000 124 -21.2150 2.00000 125 -17.0521 2.00000 126 -17.0521 2.00000 127 -16.5482 2.00000 128 -16.5481 2.00000 129 -16.4809 2.00000 130 -16.4809 2.00000 131 -16.4501 2.00000 132 -16.4500 2.00000 133 -16.3403 2.00000 134 -16.3402 2.00000 135 -15.9554 2.00000 136 -15.9554 2.00000 137 -15.8514 2.00000 138 -15.8513 2.00000 139 -15.8245 2.00000 140 -15.8245 2.00000 141 -15.6471 2.00000 142 -15.6470 2.00000 143 -15.5478 2.00000 144 -15.5478 2.00000 145 -15.4748 2.00000 146 -15.4747 2.00000 147 -15.2395 2.00000 148 -15.2395 2.00000 149 -15.2163 2.00000 150 -15.2163 2.00000 151 -15.1021 2.00000 152 -15.1021 2.00000 153 -15.0883 2.00000 154 -15.0882 2.00000 155 -15.0666 2.00000 156 -15.0666 2.00000 157 -15.0551 2.00000 158 -15.0551 2.00000 159 -15.0418 2.00000 160 -15.0418 2.00000 161 -14.9960 2.00000 162 -14.9960 2.00000 163 -14.9616 2.00000 164 -14.9616 2.00000 165 -14.9484 2.00000 166 -14.9483 2.00000 167 -14.9144 2.00000 168 -14.9143 2.00000 169 -14.9040 2.00000 170 -14.9039 2.00000 171 -14.8560 2.00000 172 -14.8559 2.00000 173 -14.8208 2.00000 174 -14.8207 2.00000 175 -14.8005 2.00000 176 -14.8004 2.00000 177 -14.7810 2.00000 178 -14.7810 2.00000 179 -14.7357 2.00000 180 -14.7355 2.00000 181 -14.7077 2.00000 182 -14.7076 2.00000 183 -14.6974 2.00000 184 -14.6974 2.00000 185 -14.6797 2.00000 186 -14.6796 2.00000 187 -14.6675 2.00000 188 -14.6675 2.00000 189 -13.1620 2.00000 190 -13.1607 2.00000 191 -13.0377 2.00000 192 -13.0375 2.00000 193 -12.7688 2.00000 194 -12.7661 2.00000 195 -12.6890 2.00000 196 -12.6854 2.00000 197 -12.5713 2.00000 198 -12.5584 2.00000 199 -12.4454 2.00000 200 -12.4430 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0.026447 5.99210 4.85922 9.26242 -0.025302 -0.024600 -0.107585 1.46710 17.79009 19.80549 0.099176 0.161554 0.111511 4.84104 10.23991 18.29888 -0.021014 0.035189 0.013577 0.15975 20.75022 17.09011 0.033909 0.012949 0.013072 7.33391 4.73442 8.51532 0.072740 -0.092955 -0.115000 0.13568 18.49225 19.86259 -0.072034 -0.020693 0.451615 6.18304 9.47761 18.29073 0.040733 0.007402 0.043632 6.67705 23.19533 13.78768 0.009125 0.019038 0.001758 0.80941 2.27740 11.84349 -0.090204 0.064929 -0.020226 -0.27339 12.23053 15.23467 -0.019554 -0.010961 0.012065 5.19493 23.61321 13.50128 -0.022658 -0.008888 -0.019084 2.29737 1.83813 12.10541 0.000519 -0.172129 0.122604 1.21946 12.42773 14.76415 -0.001511 -0.003527 0.012198 -0.03678 21.12064 11.85973 0.038725 -0.005940 0.016304 7.53996 4.35268 13.76242 0.015885 0.009812 -0.028558 -0.15610 13.47357 21.22407 -0.061998 0.430481 0.027627 6.45576 14.53193 16.88932 -0.042715 0.001841 -0.070670 0.24266 21.11110 13.39836 0.006639 0.018753 -0.004247 7.25013 4.35372 12.23142 0.029743 -0.004524 -0.026402 0.10999 15.03738 20.88971 -0.521691 -0.222992 0.057589 6.14546 13.02584 17.19141 -0.063003 -0.082474 -0.078927 1.55651 20.93524 9.09374 -0.108685 0.051361 -0.135385 4.90917 17.26819 16.51682 -0.009423 0.042219 0.038579 2.88373 20.27902 8.60504 -0.018576 -0.197163 0.000042 3.53512 17.91932 17.04270 0.062742 0.027492 -0.004573 6.76233 1.45890 14.00923 0.019976 -0.017638 0.015674 7.57307 0.41693 13.16691 -0.038131 -0.030933 0.051337 6.30566 6.35008 18.01644 -0.037559 0.020563 0.197944 1.07942 8.93466 20.09776 -0.080855 -0.104104 -0.145416 5.75788 7.50604 18.92306 0.019951 0.118067 -0.037563 1.60353 7.76512 19.20275 -0.018286 -0.173215 0.350898 1.56898 2.24791 17.81653 -0.030737 -0.034794 -0.011448 0.73213 1.60371 16.64333 -0.005049 -0.043316 0.019466 3.78648 22.97287 18.29888 -0.021014 0.035189 0.013577 5.12848 22.21056 18.29073 0.040733 0.007402 0.043632 -1.32795 24.96349 15.23467 -0.019554 -0.010961 0.012065 0.16491 25.16069 14.76415 -0.001511 -0.003527 0.012198 7.51032 1.79897 16.88932 -0.042715 0.001841 -0.070670 7.20001 0.29289 17.19141 -0.063003 -0.082474 -0.078927 5.96373 4.53524 16.51682 -0.009423 0.042219 0.038579 4.58968 5.18636 17.04270 0.062742 0.027492 -0.004573 8.49150 8.06786 9.04229 0.273011 -0.021426 0.224011 4.78983 9.82443 10.43111 -0.156506 0.075407 -0.027341 5.66555 6.62180 14.21571 0.003648 0.031477 0.011077 1.81885 18.87691 11.41035 -0.087925 0.165389 -0.132347 5.65821 2.71678 19.01140 0.183161 0.118407 -0.009157 7.43694 20.80081 9.04229 0.273011 -0.021426 0.224011 -0.96903 17.40169 16.64729 0.008434 -0.012728 0.131075 3.73528 22.55739 10.43111 -0.156506 0.075407 -0.027341 2.67812 15.65298 15.20265 -0.001163 -0.006381 0.032397 4.61099 19.35475 14.21571 0.003648 0.031477 0.011077 2.87341 6.14395 11.41035 -0.087925 0.165389 -0.132347 4.60365 15.44974 19.01140 0.183161 0.118407 -0.009157 1.76993 12.57381 19.03040 0.014614 -0.044854 -0.280063 0.08553 4.66874 16.64729 0.008434 -0.012728 0.131075 3.73268 2.92003 15.20265 -0.001163 -0.006381 0.032397 0.71537 25.30676 19.03040 0.014614 -0.044854 -0.280063 1.56850 9.55048 10.25015 -0.061222 0.002265 0.196378 7.78844 10.54975 11.04103 -0.151784 -0.059739 0.012897 2.83475 5.97783 15.38259 0.023269 -0.022637 0.012375 4.67272 19.49475 10.21630 0.066632 0.104668 -0.198444 2.82408 3.67505 18.15297 0.109088 -0.180997 0.037413 0.51394 22.28344 10.25015 -0.061222 0.002265 0.196378 5.90438 15.91471 15.40295 -0.006443 0.004747 -0.027400 6.73389 23.28271 11.04103 -0.151784 -0.059739 0.012897 -0.31201 14.90197 14.57664 0.013543 -0.008349 -0.074004 1.78019 18.71078 15.38259 0.023269 -0.022637 0.012375 5.72728 6.76180 10.21630 0.066632 0.104668 -0.198444 1.76952 16.40801 18.15297 0.109088 -0.180997 0.037413 4.53660 11.59319 19.95113 -0.196842 0.136680 0.057236 6.95893 3.18175 15.40295 -0.006443 0.004747 -0.027400 0.74255 2.16901 14.57664 0.013543 -0.008349 -0.074004 3.48204 24.32614 19.95113 -0.196842 0.136680 0.057236 ----------------------------------------------------------------------------------- total drift: -0.262954 0.061676 -0.066349 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.2396518094 eV energy without entropy= -1365.2396518094 energy(sigma->0) = -1365.23965181 d Force = 0.5521408E+00[ 0.210E+00, 0.894E+00] d Energy = 0.5566405E+00-0.450E-02 d Force =-0.8640669E+02[-0.863E+02,-0.865E+02] d Ewald =-0.8638803E+02-0.187E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.556641 1 .order -0.552141 -0.894225 -0.210057 (g-gl).g = 0.238E+01 g.g = 0.241E+01 gl.gl = 0.199E+01 g(Force) = 0.241E+01 g(Stress)= 0.000E+00 ortho = 0.643E-02 gamma = 1.19967 trial = 0.37023 opt step = 0.47839 (harmonic = 0.48390) maximal distance =0.06041685 next E = -1365.270446 (d E = -0.58743) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.2041894E-01 (-0.7462155E+00) number of electron 1119.9999934 magnetization augmentation part 69.9532884 magnetization free energy = -0.134426568723E+04 energy without entropy= -0.134426568723E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1593511E-01 (-0.1986675E-01) number of electron 1119.9999934 magnetization augmentation part 69.9481441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0856 1.0856 free energy = -0.134428162234E+04 energy without entropy= -0.134428162234E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2258447E-02 (-0.6816175E-03) number of electron 1119.9999934 magnetization augmentation part 69.9493188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 1.0718 1.9292 free energy = -0.134427936389E+04 energy without entropy= -0.134427936389E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.9186170E-03 (-0.3015871E-03) number of electron 1119.9999934 magnetization augmentation part 69.9518991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 2.2782 1.0212 1.0212 free energy = -0.134427844527E+04 energy without entropy= -0.134427844527E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3954140E-04 (-0.7403150E-04) number of electron 1119.9999934 magnetization augmentation part 69.9518991 magnetization free energy = -0.134427840573E+04 energy without entropy= -0.134427840573E+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 -43.8900 2 -42.4752 3 -43.8900 4 -42.5299 5 -42.8718 6 -42.9897 7 -42.6245 8 -42.4752 9 -42.5910 10 -42.5299 11 -42.8718 12 -42.4368 13 -42.9897 14 -42.6245 15 -42.5910 16 -42.4368 17 -98.0303 18 -98.7243 19 -98.4801 20 -97.4683 21 -98.0303 22 -98.2617 23 -98.8318 24 -98.7243 25 -98.4801 26 -97.4683 27 -98.4593 28 -98.2617 29 -98.8318 30 -98.3450 31 -98.4593 32 -98.3450 33 -77.5043 34 -77.6799 35 -77.7398 36 -77.3769 37 -79.1091 38 -77.5043 39 -77.8394 40 -78.5847 41 -78.1831 42 -78.0492 43 -76.8773 44 -78.1824 45 -78.2043 46 -76.7042 47 -78.5047 48 -77.7719 49 -77.3879 50 -77.6799 51 -77.9737 52 -78.4229 53 -77.7398 54 -77.9064 55 -78.5021 56 -78.2762 57 -78.0911 58 -77.3427 59 -77.3769 60 -77.6016 61 -78.1097 62 -78.5213 63 -78.4849 64 -78.5638 65 -78.8032 66 -78.3330 67 -78.4166 68 -76.6614 69 -79.1091 70 -78.7351 71 -79.5878 72 -78.2935 73 -78.6893 74 -79.7733 75 -77.2253 76 -77.8394 77 -78.5847 78 -77.9067 79 -78.1831 80 -78.0492 81 -76.8773 82 -77.9829 83 -78.1824 84 -78.2043 85 -76.7042 86 -77.9366 87 -78.5047 88 -77.7719 89 -77.3878 90 -78.0990 91 -77.9737 92 -78.4229 93 -78.0690 94 -77.9064 95 -78.5021 96 -77.9931 97 -78.2762 98 -78.0911 99 -77.3427 100 -77.9858 101 -77.6016 102 -78.1097 103 -77.6873 104 -78.5213 105 -78.7360 106 -78.5328 107 -79.1671 108 -78.4849 109 -78.5638 110 -78.8032 111 -78.5799 112 -78.3330 113 -78.4166 114 -76.6614 115 -78.1749 116 -78.7351 117 -79.5878 118 -78.8423 119 -78.2935 120 -78.6893 121 -79.7733 122 -78.6686 123 -77.2253 124 -78.5673 125 -77.9067 126 -77.9829 127 -77.9366 128 -78.0990 129 -78.0690 130 -77.9931 131 -77.9858 132 -77.6873 133 -78.7360 134 -78.5328 135 -79.1671 136 -78.5799 137 -78.1749 138 -78.8423 139 -78.6686 140 -78.5673 141 -42.8659 142 -42.3848 143 -41.7394 144 -42.5545 145 -41.7492 146 -41.7181 147 -41.4289 148 -41.7664 149 -42.0558 150 -42.8239 151 -41.7213 152 -41.9130 153 -40.5515 154 -42.0091 155 -41.7707 156 -40.4835 157 -42.8659 158 -42.4431 159 -43.1851 160 -42.3848 161 -42.2145 162 -42.9911 163 -41.4363 164 -42.1562 165 -43.7167 166 -41.7659 167 -42.1730 168 -42.9282 169 -40.8404 170 -41.4052 171 -41.7394 172 -42.2452 173 -42.5545 174 -42.6594 175 -41.5831 176 -43.1435 177 -42.5787 178 -42.5878 179 -41.7492 180 -41.7181 181 -41.4289 182 -41.6768 183 -41.7664 184 -42.0558 185 -42.8239 186 -42.1163 187 -41.7213 188 -41.9130 189 -40.5515 190 -41.4588 191 -42.0091 192 -41.7707 193 -40.4835 194 -41.8105 195 -42.4431 196 -43.1851 197 -42.5956 198 -42.2145 199 -42.9911 200 -42.3098 201 -41.4363 202 -42.1562 203 -43.7167 204 -42.1789 205 -41.7659 206 -42.1730 207 -42.9282 208 -41.9787 209 -40.8404 210 -42.0813 211 -41.4052 212 -42.2205 213 -42.2452 214 -42.6594 215 -41.5831 216 -43.1435 217 -42.5787 218 -42.5878 219 -41.6768 220 -42.1163 221 -41.4588 222 -41.8105 223 -42.5956 224 -42.3098 225 -42.1789 226 -41.9787 227 -42.0813 228 -42.2205 229 -39.4239 230 -38.5285 231 -38.5815 232 -38.4717 233 -38.7975 234 -39.4239 235 -38.8674 236 -38.5285 237 -38.6946 238 -38.5815 239 -38.4717 240 -38.7975 241 -38.9349 242 -38.8674 243 -38.6946 244 -38.9349 245 -96.3128 246 -96.2727 247 -96.7349 248 -96.8922 249 -96.7249 250 -96.3128 251 -97.4051 252 -96.2727 253 -96.8953 254 -96.7349 255 -96.8922 256 -96.7249 257 -96.1928 258 -97.4051 259 -96.8953 260 -96.1928 E-fermi : -2.9603 XC(G=0): -4.2139 alpha+bet : -3.4415 Fermi energy: -2.9602717479 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1192 2.00000 2 -32.1192 2.00000 3 -31.6612 2.00000 4 -31.6612 2.00000 5 -31.5839 2.00000 6 -31.5839 2.00000 7 -31.5149 2.00000 8 -31.5149 2.00000 9 -31.4299 2.00000 10 -31.4299 2.00000 11 -31.3089 2.00000 12 -31.3089 2.00000 13 -31.2548 2.00000 14 -31.2548 2.00000 15 -31.1963 2.00000 16 -31.1963 2.00000 17 -27.2868 2.00000 18 -27.2868 2.00000 19 -27.1570 2.00000 20 -27.1570 2.00000 21 -26.7592 2.00000 22 -26.7592 2.00000 23 -26.7219 2.00000 24 -26.7219 2.00000 25 -26.6548 2.00000 26 -26.6548 2.00000 27 -26.6337 2.00000 28 -26.6337 2.00000 29 -26.1257 2.00000 30 -26.1257 2.00000 31 -25.4887 2.00000 32 -25.4887 2.00000 33 -24.2926 2.00000 34 -24.2926 2.00000 35 -24.2850 2.00000 36 -24.2850 2.00000 37 -23.8122 2.00000 38 -23.8122 2.00000 39 -23.7863 2.00000 40 -23.7863 2.00000 41 -23.5513 2.00000 42 -23.5513 2.00000 43 -23.4906 2.00000 44 -23.4906 2.00000 45 -23.4439 2.00000 46 -23.4437 2.00000 47 -23.4257 2.00000 48 -23.4254 2.00000 49 -23.4118 2.00000 50 -23.4116 2.00000 51 -23.3531 2.00000 52 -23.3531 2.00000 53 -23.3071 2.00000 54 -23.3070 2.00000 55 -23.2090 2.00000 56 -23.2088 2.00000 57 -23.1892 2.00000 58 -23.1887 2.00000 59 -23.1867 2.00000 60 -23.1865 2.00000 61 -23.1772 2.00000 62 -23.1769 2.00000 63 -23.1637 2.00000 64 -23.1633 2.00000 65 -23.1422 2.00000 66 -23.1421 2.00000 67 -23.1073 2.00000 68 -23.1071 2.00000 69 -23.0484 2.00000 70 -23.0482 2.00000 71 -23.0448 2.00000 72 -23.0444 2.00000 73 -22.9822 2.00000 74 -22.9820 2.00000 75 -22.9304 2.00000 76 -22.9302 2.00000 77 -22.9019 2.00000 78 -22.9016 2.00000 79 -22.8815 2.00000 80 -22.8813 2.00000 81 -22.8435 2.00000 82 -22.8435 2.00000 83 -22.8269 2.00000 84 -22.8269 2.00000 85 -22.6252 2.00000 86 -22.6252 2.00000 87 -22.6046 2.00000 88 -22.6045 2.00000 89 -22.5658 2.00000 90 -22.5658 2.00000 91 -22.5502 2.00000 92 -22.5502 2.00000 93 -22.5156 2.00000 94 -22.5156 2.00000 95 -22.5028 2.00000 96 -22.5028 2.00000 97 -22.4892 2.00000 98 -22.4892 2.00000 99 -22.4510 2.00000 100 -22.4510 2.00000 101 -22.4360 2.00000 102 -22.4360 2.00000 103 -22.4250 2.00000 104 -22.4250 2.00000 105 -22.3527 2.00000 106 -22.3525 2.00000 107 -22.3413 2.00000 108 -22.3412 2.00000 109 -22.2691 2.00000 110 -22.2691 2.00000 111 -21.9558 2.00000 112 -21.9558 2.00000 113 -21.9279 2.00000 114 -21.9278 2.00000 115 -21.8336 2.00000 116 -21.8336 2.00000 117 -21.5636 2.00000 118 -21.5636 2.00000 119 -21.5549 2.00000 120 -21.5549 2.00000 121 -21.4055 2.00000 122 -21.4055 2.00000 123 -21.2287 2.00000 124 -21.2287 2.00000 125 -17.0615 2.00000 126 -17.0615 2.00000 127 -16.5450 2.00000 128 -16.5450 2.00000 129 -16.4878 2.00000 130 -16.4877 2.00000 131 -16.4568 2.00000 132 -16.4568 2.00000 133 -16.3484 2.00000 134 -16.3484 2.00000 135 -15.9663 2.00000 136 -15.9663 2.00000 137 -15.8572 2.00000 138 -15.8571 2.00000 139 -15.8227 2.00000 140 -15.8227 2.00000 141 -15.6414 2.00000 142 -15.6414 2.00000 143 -15.5434 2.00000 144 -15.5434 2.00000 145 -15.4703 2.00000 146 -15.4702 2.00000 147 -15.2238 2.00000 148 -15.2238 2.00000 149 -15.2002 2.00000 150 -15.2002 2.00000 151 -15.1067 2.00000 152 -15.1066 2.00000 153 -15.0960 2.00000 154 -15.0960 2.00000 155 -15.0727 2.00000 156 -15.0727 2.00000 157 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0.73114 24.00479 11.61718 -0.023550 -0.037286 -0.073552 5.70815 14.19177 14.00955 0.020064 -0.009186 0.021411 -0.08103 25.03122 12.47307 -0.109402 -0.057461 0.066297 6.51823 13.14935 13.16762 -0.027732 -0.033421 0.048789 5.25263 19.08398 18.01948 -0.088514 -0.054692 0.139620 0.02542 21.67028 20.09921 -0.128799 -0.198949 -0.222177 4.70290 20.24114 18.92305 0.014414 0.111872 -0.042478 0.54914 20.49476 19.20602 -0.126172 -0.117626 0.399065 5.88671 20.11449 11.62688 0.018951 0.040448 -0.010832 1.60629 5.35592 14.00845 0.017953 -0.015568 0.024439 5.81141 12.99914 20.28096 0.022738 -0.212943 0.076836 0.51402 14.98143 17.81635 -0.020269 -0.033865 -0.011005 6.72988 21.40360 12.00727 -0.016513 0.034877 -0.015546 0.76111 4.07014 13.62952 -0.001275 0.070353 0.009313 6.64276 13.69254 21.44868 -0.103002 0.141366 -0.540312 -0.32276 14.33610 16.64437 -0.008008 -0.038571 -0.022367 1.51539 20.59431 16.36142 0.062442 -0.007033 0.016545 5.99439 4.85679 9.25983 -0.109813 0.068075 -0.035006 1.46669 17.79042 19.80523 0.076319 0.255077 0.168156 4.84156 10.23994 18.29909 -0.039131 0.056197 0.027520 0.15973 20.74976 17.08936 0.038379 0.017719 0.020584 7.33481 4.73665 8.51323 0.019658 -0.156201 -0.091799 0.13604 18.48807 19.86855 -0.096654 0.017978 0.444718 6.18212 9.47793 18.29106 0.088273 0.004839 0.068291 6.67659 23.19574 13.78760 0.033985 0.006904 -0.009235 0.80965 2.27753 11.84299 -0.164264 0.106241 0.026224 -0.27357 12.23049 15.23468 -0.015237 -0.015064 0.009927 5.19564 23.61289 13.50154 -0.053435 -0.007683 -0.046644 2.29578 1.83668 12.10223 0.075944 -0.180375 0.236799 1.21956 12.42797 14.76419 -0.019884 -0.023032 0.015362 -0.03605 21.12069 11.85939 0.041644 0.015304 -0.004035 7.54019 4.35265 13.76269 0.017446 0.021495 -0.049151 -0.15811 13.47193 21.22801 -0.054358 0.571471 -0.115339 6.45583 14.53219 16.88936 -0.048921 -0.005525 -0.076552 0.24231 21.11057 13.39768 0.029809 0.054816 0.033691 7.25044 4.35392 12.23158 0.022306 -0.017450 -0.044834 0.10426 15.04484 20.89061 -0.582878 -0.500574 -0.046172 6.14496 13.02502 17.19087 -0.060735 -0.069843 -0.077553 1.55867 20.93542 9.09104 -0.143959 0.058959 -0.124351 4.90928 17.26855 16.51724 -0.010207 0.037263 0.033595 2.88233 20.27838 8.60667 -0.007928 -0.217239 -0.014392 3.53514 17.91953 17.04247 0.077650 0.028376 -0.004282 6.76271 1.45882 14.00955 0.020064 -0.009186 0.021411 7.57279 0.41639 13.16762 -0.027732 -0.033421 0.048789 6.30718 6.35102 18.01948 -0.088514 -0.054692 0.139620 1.07998 8.93733 20.09921 -0.128799 -0.198949 -0.222177 5.75746 7.50818 18.92305 0.014414 0.111872 -0.042478 1.60370 7.76180 19.20602 -0.126172 -0.117626 0.399065 1.56858 2.24848 17.81635 -0.020269 -0.033865 -0.011005 0.73180 1.60315 16.64437 -0.008008 -0.038571 -0.022367 3.78700 22.97289 18.29909 -0.039131 0.056197 0.027520 5.12757 22.21089 18.29106 0.088273 0.004839 0.068291 -1.32813 24.96345 15.23468 -0.015237 -0.015064 0.009927 0.16500 25.16092 14.76419 -0.019884 -0.023032 0.015362 7.51039 1.79923 16.88936 -0.048921 -0.005525 -0.076552 7.19952 0.29206 17.19087 -0.060735 -0.069843 -0.077553 5.96384 4.53559 16.51724 -0.010207 0.037263 0.033595 4.58970 5.18657 17.04247 0.077650 0.028376 -0.004282 8.49543 8.06814 9.04589 0.266798 -0.029770 0.220822 4.78718 9.82556 10.43060 -0.145028 0.066669 -0.016085 5.66560 6.62244 14.21597 0.003338 0.029572 0.011039 1.81783 18.87965 11.40926 -0.088763 0.161801 -0.137761 5.66206 2.71907 19.01122 0.170558 0.116873 -0.008464 7.44087 20.80110 9.04589 0.266798 -0.029770 0.220822 -0.96962 17.40176 16.64982 0.014404 -0.016153 0.122605 3.73262 22.55852 10.43060 -0.145028 0.066669 -0.016085 2.67814 15.65312 15.20331 -0.001222 -0.009136 0.028311 4.61105 19.35540 14.21597 0.003338 0.029572 0.011039 2.87239 6.14669 11.40926 -0.088763 0.161801 -0.137761 4.60750 15.45202 19.01122 0.170558 0.116873 -0.008464 1.77116 12.57258 19.02494 0.007000 -0.039075 -0.262707 0.08494 4.66881 16.64982 0.014404 -0.016153 0.122605 3.73269 2.92017 15.20331 -0.001222 -0.009136 0.028311 0.71660 25.30553 19.02494 0.007000 -0.039075 -0.262707 1.56670 9.55046 10.25340 -0.048735 0.003843 0.182883 7.78634 10.54851 11.04071 -0.152002 -0.055203 0.014482 2.83521 5.97754 15.38262 0.023842 -0.021271 0.015690 4.67384 19.49573 10.21273 0.064388 0.113672 -0.189857 2.82619 3.67115 18.15274 0.101352 -0.163409 0.048111 0.51214 22.28341 10.25340 -0.048735 0.003843 0.182883 5.90414 15.91467 15.40212 -0.003845 0.006080 -0.024910 6.73178 23.28146 11.04071 -0.152002 -0.055203 0.014482 -0.31170 14.90172 14.57553 0.011770 -0.005477 -0.072876 1.78065 18.71050 15.38262 0.023842 -0.021271 0.015690 5.72840 6.76278 10.21273 0.064388 0.113672 -0.189857 1.77163 16.40410 18.15274 0.101352 -0.163409 0.048111 4.53301 11.59601 19.95238 -0.191700 0.122380 0.052816 6.95870 3.18171 15.40212 -0.003845 0.006080 -0.024910 0.74286 2.16876 14.57553 0.011770 -0.005477 -0.072876 3.47845 24.32896 19.95238 -0.191700 0.122380 0.052816 ----------------------------------------------------------------------------------- total drift: -0.268616 0.014694 0.026182 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.2697685021 eV energy without entropy= -1365.2697685021 energy(sigma->0) = -1365.26976850 d Force = 0.3079128E-01[ 0.219E-03, 0.614E-01] d Energy = 0.3011669E-01 0.675E-03 d Force =-0.2520856E+02[-0.252E+02,-0.252E+02] d Ewald =-0.2520807E+02-0.496E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2559457E+00 (-0.8223549E+01) number of electron 1119.9999951 magnetization augmentation part 70.0991878 magnetization free energy = -0.134453439097E+04 energy without entropy= -0.134453439097E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1710058E+00 (-0.2197397E+00) number of electron 1119.9999951 magnetization augmentation part 70.0493166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1448 1.1448 free energy = -0.134470539674E+04 energy without entropy= -0.134470539674E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2440514E-01 (-0.9095037E-02) number of electron 1119.9999951 magnetization augmentation part 70.0682271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4854 1.0186 1.9522 free energy = -0.134468099160E+04 energy without entropy= -0.134468099160E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3130423E-02 (-0.4095467E-02) number of electron 1119.9999951 magnetization augmentation part 70.0849480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 2.1157 0.9944 0.9944 free energy = -0.134467786118E+04 energy without entropy= -0.134467786118E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4299918E-03 (-0.7291028E-03) number of electron 1119.9999951 magnetization augmentation part 70.0753741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.3981 1.1572 1.1572 0.7937 free energy = -0.134467743119E+04 energy without entropy= -0.134467743119E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.1506155E-03 (-0.1739854E-03) number of electron 1119.9999951 magnetization augmentation part 70.0719723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 2.4598 1.3259 1.1569 0.9031 0.9031 free energy = -0.134467758180E+04 energy without entropy= -0.134467758180E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1758815E-03 (-0.2268945E-04) number of electron 1119.9999951 magnetization augmentation part 70.0724334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 2.4866 1.8711 0.9961 0.9961 0.8630 1.0824 free energy = -0.134467775768E+04 energy without entropy= -0.134467775768E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.2757637E-03 (-0.1473984E-04) number of electron 1119.9999951 magnetization augmentation part 70.0731142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3861 2.2045 2.2045 1.0175 1.0175 1.2315 1.1448 0.8827 free energy = -0.134467803345E+04 energy without entropy= -0.134467803345E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2175198E-03 (-0.3792085E-05) number of electron 1119.9999951 magnetization augmentation part 70.0733360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3962 2.4074 2.4074 1.2715 1.2715 1.0117 1.0117 0.9477 0.8405 free energy = -0.134467825097E+04 energy without entropy= -0.134467825097E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1902365E-03 (-0.2928379E-05) number of electron 1119.9999951 magnetization augmentation part 70.0733860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 2.6439 2.3313 1.3786 1.3786 1.0227 1.0227 1.0912 0.8611 0.8611 free energy = -0.134467844120E+04 energy without entropy= -0.134467844120E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1559578E-03 (-0.2066980E-05) number of electron 1119.9999951 magnetization augmentation part 70.0733761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4604 3.3347 2.1413 1.9500 1.0574 1.0574 1.2692 1.2406 0.9075 0.9075 0.7388 free energy = -0.134467859716E+04 energy without entropy= -0.134467859716E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1741832E-03 (-0.2050657E-05) number of electron 1119.9999951 magnetization augmentation part 70.0734061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5397 4.2139 2.2293 2.2293 1.3805 1.1862 1.1862 1.0418 1.0418 0.9010 0.9010 0.6261 free energy = -0.134467877135E+04 energy without entropy= -0.134467877135E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9025802E-04 (-0.1451856E-05) number of electron 1119.9999951 magnetization augmentation part 70.0734061 magnetization free energy = -0.134467886160E+04 energy without entropy= -0.134467886160E+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 -43.8475 2 -42.5394 3 -43.8475 4 -42.5745 5 -42.8794 6 -43.0488 7 -42.7133 8 -42.5394 9 -42.6404 10 -42.5745 11 -42.8794 12 -42.4903 13 -43.0488 14 -42.7133 15 -42.6404 16 -42.4903 17 -97.9636 18 -98.7907 19 -98.4396 20 -97.4528 21 -97.9636 22 -98.3109 23 -98.8744 24 -98.7907 25 -98.4396 26 -97.4528 27 -98.4759 28 -98.3109 29 -98.8744 30 -98.3881 31 -98.4759 32 -98.3881 33 -77.5484 34 -77.7297 35 -77.7468 36 -77.1290 37 -79.1176 38 -77.5484 39 -77.8717 40 -78.5934 41 -78.2663 42 -78.0161 43 -76.7982 44 -78.2601 45 -78.1267 46 -76.7921 47 -78.5699 48 -77.8053 49 -77.4775 50 -77.7297 51 -78.0422 52 -78.5377 53 -77.7468 54 -77.9729 55 -78.6241 56 -78.3306 57 -78.0702 58 -77.3116 59 -77.1290 60 -77.6308 61 -78.0820 62 -78.5819 63 -78.5296 64 -78.5970 65 -78.8133 66 -78.3605 67 -78.4382 68 -76.7494 69 -79.1176 70 -78.7926 71 -79.6480 72 -78.3420 73 -78.7347 74 -79.7356 75 -77.2534 76 -77.8717 77 -78.5934 78 -77.9510 79 -78.2663 80 -78.0161 81 -76.7982 82 -77.9976 83 -78.2601 84 -78.1267 85 -76.7921 86 -77.9420 87 -78.5699 88 -77.8053 89 -77.4775 90 -78.1296 91 -78.0422 92 -78.5377 93 -78.1196 94 -77.9729 95 -78.6241 96 -78.0415 97 -78.3306 98 -78.0702 99 -77.3116 100 -78.0124 101 -77.6308 102 -78.0820 103 -77.7179 104 -78.5819 105 -78.7986 106 -78.6141 107 -79.1627 108 -78.5296 109 -78.5970 110 -78.8133 111 -78.6131 112 -78.3605 113 -78.4382 114 -76.7494 115 -78.2309 116 -78.7926 117 -79.6480 118 -78.8924 119 -78.3420 120 -78.7347 121 -79.7356 122 -78.6979 123 -77.2534 124 -78.6023 125 -77.9510 126 -77.9976 127 -77.9420 128 -78.1296 129 -78.1196 130 -78.0415 131 -78.0124 132 -77.7179 133 -78.7986 134 -78.6141 135 -79.1627 136 -78.6131 137 -78.2309 138 -78.8924 139 -78.6979 140 -78.6023 141 -42.9148 142 -42.4356 143 -41.8088 144 -42.6177 145 -41.7974 146 -41.7744 147 -41.4068 148 -41.8072 149 -42.0981 150 -42.9534 151 -41.7491 152 -41.9707 153 -40.6686 154 -42.0570 155 -41.7946 156 -40.5799 157 -42.9148 158 -42.5154 159 -43.2844 160 -42.4356 161 -42.2671 162 -43.0744 163 -41.4996 164 -42.2028 165 -43.6549 166 -41.8305 167 -42.2143 168 -42.8664 169 -40.8864 170 -41.4452 171 -41.8088 172 -42.3051 173 -42.6177 174 -42.7295 175 -41.7234 176 -43.1954 177 -42.6841 178 -42.5064 179 -41.7974 180 -41.7744 181 -41.4068 182 -41.7155 183 -41.8072 184 -42.0981 185 -42.9534 186 -42.1735 187 -41.7491 188 -41.9707 189 -40.6686 190 -41.5243 191 -42.0570 192 -41.7946 193 -40.5799 194 -41.8689 195 -42.5154 196 -43.2844 197 -42.6399 198 -42.2671 199 -43.0744 200 -42.3580 201 -41.4996 202 -42.2028 203 -43.6549 204 -42.2144 205 -41.8305 206 -42.2143 207 -42.8664 208 -41.9839 209 -40.8864 210 -42.1409 211 -41.4452 212 -42.2675 213 -42.3051 214 -42.7295 215 -41.7234 216 -43.1954 217 -42.6841 218 -42.5064 219 -41.7155 220 -42.1735 221 -41.5243 222 -41.8689 223 -42.6399 224 -42.3580 225 -42.2144 226 -41.9839 227 -42.1409 228 -42.2675 229 -39.4208 230 -38.5313 231 -38.6120 232 -38.4830 233 -38.8094 234 -39.4208 235 -38.9224 236 -38.5313 237 -38.7264 238 -38.6120 239 -38.4830 240 -38.8094 241 -38.8908 242 -38.9224 243 -38.7264 244 -38.8908 245 -96.3438 246 -96.3016 247 -96.7580 248 -96.8921 249 -96.7368 250 -96.3438 251 -97.4437 252 -96.3016 253 -96.9263 254 -96.7580 255 -96.8921 256 -96.7368 257 -96.2061 258 -97.4437 259 -96.9263 260 -96.2061 E-fermi : -2.9654 XC(G=0): -4.2177 alpha+bet : -3.4415 Fermi energy: -2.9654161424 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1165 2.00000 2 -32.1165 2.00000 3 -31.6387 2.00000 4 -31.6387 2.00000 5 -31.6190 2.00000 6 -31.6190 2.00000 7 -31.5273 2.00000 8 -31.5273 2.00000 9 -31.4618 2.00000 10 -31.4618 2.00000 11 -31.3396 2.00000 12 -31.3396 2.00000 13 -31.2575 2.00000 14 -31.2575 2.00000 15 -31.2072 2.00000 16 -31.2072 2.00000 17 -27.4037 2.00000 18 -27.4037 2.00000 19 -27.2478 2.00000 20 -27.2478 2.00000 21 -26.7947 2.00000 22 -26.7947 2.00000 23 -26.7639 2.00000 24 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2576292 Edisp (eV): -20.97571 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 315600.96441318462.65564************ 487.50962 2556.74139 860.66331 Hartree334071.80425336731.98464************ 457.64071 1676.96662 572.30073 E(xc) -5015.20274 -5015.68689 -5020.39354 1.09586 4.77401 1.46533 Local ************************639643.85469 -925.70183 -4011.41482 -1414.39477 n-local -1364.36111 -1368.38089 -1382.26431 -6.81407 8.07209 0.43272 augment 312.32685 321.46105 330.75877 0.21890 -13.62215 -0.58684 Kinetic 20366.96179 20454.57774 20629.90634 -7.81701 -218.57525 -22.97957 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.87360 -24.27593 -21.08300 0.52498 1.12900 0.68682 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1.10638 17.58761 -0.071042 -0.029012 -0.050488 5.56973 5.24474 17.09049 0.022768 0.038372 0.009760 7.75659 13.17824 10.43282 0.165746 -0.162989 -0.017525 6.27525 13.05356 10.84991 -0.226596 -0.062391 -0.042852 1.78497 11.27186 11.61487 -0.039774 -0.112839 -0.137813 0.97302 12.29427 12.47455 -0.126434 -0.060813 0.072832 6.94208 7.38302 11.62736 -0.014194 0.029811 -0.047947 0.55095 18.08829 14.00807 0.073697 0.001758 0.075199 6.86894 0.25501 20.28414 0.042114 -0.144537 0.101293 7.78426 8.67202 12.00738 -0.018582 0.057968 -0.029636 -0.29438 16.80384 13.63064 -0.001394 0.034789 0.019462 7.69670 0.96611 21.44137 -0.027479 0.101711 -0.059440 2.57091 7.86178 16.36334 0.061442 -0.003859 0.020305 4.94278 17.58571 9.25350 -0.183096 0.173853 0.017467 2.52179 5.06301 19.80784 0.175211 0.136288 0.064230 1.21497 8.01613 17.08812 -0.002649 -0.006359 0.042563 6.28258 17.47154 8.50693 0.019888 -0.186056 -0.072610 1.18954 5.74633 19.88997 -0.131465 0.044532 0.411534 8.81115 0.44528 10.43282 0.165746 -0.162989 -0.017525 7.73079 10.46380 13.78725 0.085172 -0.018995 -0.036025 -0.24750 15.01278 11.84239 -0.297944 0.193033 0.130682 7.32981 0.32061 10.84991 -0.226596 -0.062391 -0.042852 6.25072 10.87910 13.50124 -0.040034 -0.011432 -0.031454 1.23917 14.56304 12.09977 0.034488 -0.174120 0.316381 1.02090 8.38814 11.85856 0.053712 0.089629 -0.088960 6.48644 17.08594 13.76237 0.016665 0.015436 -0.029625 0.89104 0.74620 21.23441 -0.042550 0.607107 -0.185781 1.29669 8.37750 13.39685 0.042278 0.071101 0.041766 6.19696 17.08698 12.23107 0.063501 0.048209 0.023170 1.13530 2.31872 20.89169 -0.540523 -0.491937 -0.059119 2.61521 8.20399 9.08280 -0.170585 0.059408 -0.113617 3.93367 7.53991 8.60996 0.100289 -0.223569 -0.024077 0.73041 24.00481 11.61487 -0.039774 -0.112839 -0.137813 5.70936 14.19142 14.01065 0.018355 0.005174 0.036056 -0.08154 25.02723 12.47455 -0.126434 -0.060813 0.072832 6.51708 13.14754 13.17010 0.019134 -0.049725 0.035931 5.25429 19.08501 18.02876 -0.200556 -0.198684 0.012265 0.02420 21.67235 20.09818 -0.084909 -0.019943 -0.084627 4.70227 20.24792 18.92223 -0.115643 0.156204 -0.017237 0.54711 20.48529 19.22073 -0.303878 -0.031881 0.474772 5.88752 20.11598 11.62736 -0.014194 0.029811 -0.047947 1.60551 5.35534 14.00807 0.073697 0.001758 0.075199 5.81438 12.98796 20.28414 0.042114 -0.144537 0.101293 0.51276 14.98203 17.81575 0.032229 0.002261 0.000533 6.72971 21.40498 12.00738 -0.018582 0.057968 -0.029636 0.76018 4.07088 13.63064 -0.001394 0.034789 0.019462 6.64214 13.69907 21.44137 -0.027479 0.101711 -0.059440 -0.32363 14.33413 16.64621 -0.011293 -0.028227 -0.084338 1.51636 20.59474 16.36334 0.061442 -0.003859 0.020305 5.99734 4.85276 9.25350 -0.183096 0.173853 0.017467 1.46723 17.79596 19.80784 0.175211 0.136288 0.064230 4.84195 10.24105 18.30009 -0.071016 0.097569 0.062626 0.16041 20.74909 17.08812 -0.002649 -0.006359 0.042563 7.33714 4.73859 8.50693 0.019888 -0.186056 -0.072610 0.13499 18.47928 19.88997 -0.131465 0.044532 0.411534 6.18180 9.47873 18.29306 0.096304 0.018674 0.072463 6.67623 23.19675 13.78725 0.085172 -0.018995 -0.036025 0.80705 2.27983 11.84239 -0.297944 0.193033 0.130682 -0.27426 12.23011 15.23488 0.001098 -0.021866 0.003877 5.19616 23.61205 13.50124 -0.040034 -0.011432 -0.031454 2.29373 1.83008 12.09977 0.034488 -0.174120 0.316381 1.21938 12.42805 14.76458 -0.029200 -0.027179 0.019349 -0.03366 21.12110 11.85856 0.053712 0.089629 -0.088960 7.54100 4.35298 13.76237 0.016665 0.015436 -0.029625 -0.16352 13.47915 21.23441 -0.042550 0.607107 -0.185781 6.45504 14.53265 16.88798 -0.058378 -0.018761 -0.086287 0.24213 21.11045 13.39685 0.042278 0.071101 0.041766 7.25152 4.35402 12.23107 0.063501 0.048209 0.023170 0.08074 15.05167 20.89169 -0.540523 -0.491937 -0.059119 6.14273 13.02190 17.18823 -0.029416 0.018115 -0.047051 1.56065 20.93694 9.08280 -0.170585 0.059408 -0.113617 4.90932 17.27002 16.51881 0.005617 -0.009446 -0.008548 2.87911 20.27287 8.60996 0.100289 -0.223569 -0.024077 3.53666 17.92052 17.04187 0.022494 0.021343 -0.008962 6.76392 1.45846 14.01065 0.018355 0.005174 0.036056 7.57164 0.41458 13.17010 0.019134 -0.049725 0.035931 6.30885 6.35205 18.02876 -0.200556 -0.198684 0.012265 1.07876 8.93940 20.09818 -0.084909 -0.019943 -0.084627 5.75683 7.51496 18.92223 -0.115643 0.156204 -0.017237 1.60167 7.75234 19.22073 -0.303878 -0.031881 0.474772 1.56731 2.24908 17.81575 0.032229 0.002261 0.000533 0.73092 1.60117 16.64621 -0.011293 -0.028227 -0.084338 3.78739 22.97401 18.30009 -0.071016 0.097569 0.062626 5.12724 22.21168 18.29306 0.096304 0.018674 0.072463 -1.32882 24.96307 15.23488 0.001098 -0.021866 0.003877 0.16482 25.16100 14.76458 -0.029200 -0.027179 0.019349 7.50960 1.79969 16.88798 -0.058378 -0.018761 -0.086287 7.19729 0.28894 17.18823 -0.029416 0.018115 -0.047051 5.96388 4.53706 16.51881 0.005617 -0.009446 -0.008548 4.59121 5.18756 17.04187 0.022494 0.021343 -0.008962 8.50905 8.06821 9.05794 0.250446 -0.031113 0.203715 4.77863 9.82928 10.42916 -0.145635 0.083977 -0.056338 5.66579 6.62441 14.21674 -0.006122 0.021387 0.002625 1.81393 18.88870 11.40428 -0.075194 0.130663 -0.155929 5.67371 2.72626 19.01066 0.133239 0.087892 -0.004576 7.45449 20.80117 9.05794 0.250446 -0.031113 0.203715 -0.97064 17.40160 16.65767 0.028156 -0.030257 0.113634 3.72407 22.56224 10.42916 -0.145635 0.083977 -0.056338 2.67815 15.65326 15.20527 -0.002595 -0.002983 0.024587 4.61123 19.35736 14.21674 -0.006122 0.021387 0.002625 2.86848 6.15574 11.40428 -0.075194 0.130663 -0.155929 4.61915 15.45921 19.01066 0.133239 0.087892 -0.004576 1.77397 12.56915 19.00805 -0.009045 -0.015337 -0.210853 0.08392 4.66865 16.65767 0.028156 -0.030257 0.113634 3.73271 2.92030 15.20527 -0.002595 -0.002983 0.024587 0.71941 25.30210 19.00805 -0.009045 -0.015337 -0.210853 1.56184 9.55047 10.26396 -0.029630 0.000633 0.152772 7.77888 10.54475 11.04030 -0.145786 -0.043818 0.032148 2.83665 5.97652 15.38298 0.017192 -0.016022 0.026969 4.67750 19.50002 10.20135 0.070007 0.121976 -0.169270 2.83272 3.65954 18.15315 0.091261 -0.125687 0.059610 0.50728 22.28343 10.26396 -0.029630 0.000633 0.152772 5.90356 15.91469 15.39982 0.002315 0.003873 -0.023055 6.72432 23.27771 11.04030 -0.145786 -0.043818 0.032148 -0.31081 14.90106 14.57173 0.006586 -0.006612 -0.061433 1.78209 18.70947 15.38298 0.017192 -0.016022 0.026969 5.73206 6.76706 10.20135 0.070007 0.121976 -0.169270 1.77816 16.39249 18.15315 0.091261 -0.125687 0.059610 4.52154 11.60448 19.95610 -0.157138 0.094141 0.039083 6.95812 3.18174 15.39982 0.002315 0.003873 -0.023055 0.74375 2.16810 14.57173 0.006586 -0.006612 -0.061433 3.46698 24.33743 19.95610 -0.157138 0.094141 0.039083 ----------------------------------------------------------------------------------- total drift: -0.300340 0.078401 0.162969 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.6545728556 eV energy without entropy= -1365.6545728556 energy(sigma->0) = -1365.65457286 d Force = 0.3830501E+00[ 0.174E+00, 0.593E+00] d Energy = 0.3848044E+00-0.175E-02 d Force =-0.1399944E+03[-0.140E+03,-0.140E+03] d Ewald =-0.1399919E+03-0.255E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.384804 1 .order -0.383050 -0.592559 -0.173541 (g-gl).g = 0.145E+01 g.g = 0.151E+01 gl.gl = 0.241E+01 g(Force) = 0.151E+01 g(Stress)= 0.000E+00 ortho = 0.202E-02 gamma = 0.60263 trial = 0.39186 opt step = 0.54864 (harmonic = 0.55416) maximal distance =0.03381299 next E = -1365.689401 (d E = -0.41963) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1890784E-01 (-0.1320026E+01) number of electron 1119.9999956 magnetization augmentation part 70.1309970 magnetization free energy = -0.134469767919E+04 energy without entropy= -0.134469767919E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2761246E-01 (-0.3608947E-01) number of electron 1119.9999956 magnetization augmentation part 70.1081486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1067 1.1067 free energy = -0.134472529165E+04 energy without entropy= -0.134472529165E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4072921E-02 (-0.1514814E-02) number of electron 1119.9999956 magnetization augmentation part 70.1186697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5296 1.0169 2.0424 free energy = -0.134472121873E+04 energy without entropy= -0.134472121873E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.6121474E-03 (-0.7952910E-03) number of electron 1119.9999956 magnetization augmentation part 70.1266618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 2.2605 1.0037 1.0037 free energy = -0.134472060658E+04 energy without entropy= -0.134472060658E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1288380E-03 (-0.1626162E-03) number of electron 1119.9999956 magnetization augmentation part 70.1223505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 2.5275 1.1293 1.1293 0.8020 free energy = -0.134472047775E+04 energy without entropy= -0.134472047775E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.2037449E-04 (-0.3374009E-04) number of electron 1119.9999956 magnetization augmentation part 70.1223505 magnetization free energy = -0.134472049812E+04 energy without entropy= -0.134472049812E+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 -43.8352 2 -42.5611 3 -43.8352 4 -42.5878 5 -42.8869 6 -43.0688 7 -42.7446 8 -42.5611 9 -42.6578 10 -42.5878 11 -42.8869 12 -42.5064 13 -43.0688 14 -42.7446 15 -42.6578 16 -42.5064 17 -97.9364 18 -98.8114 19 -98.4239 20 -97.4388 21 -97.9364 22 -98.3258 23 -98.8890 24 -98.8114 25 -98.4239 26 -97.4388 27 -98.4799 28 -98.3258 29 -98.8890 30 -98.4022 31 -98.4799 32 -98.4022 33 -77.5695 34 -77.7487 35 -77.7507 36 -77.0304 37 -79.1213 38 -77.5695 39 -77.8799 40 -78.5930 41 -78.2950 42 -78.0062 43 -76.7581 44 -78.2858 45 -78.0984 46 -76.8213 47 -78.5891 48 -77.8213 49 -77.5073 50 -77.7487 51 -78.0642 52 -78.5822 53 -77.7507 54 -77.9948 55 -78.6716 56 -78.3466 57 -78.0567 58 -77.2948 59 -77.0304 60 -77.6378 61 -78.0697 62 -78.6020 63 -78.5441 64 -78.6068 65 -78.8155 66 -78.3678 67 -78.4481 68 -76.7807 69 -79.1213 70 -78.8101 71 -79.6713 72 -78.3572 73 -78.7498 74 -79.7204 75 -77.2627 76 -77.8799 77 -78.5930 78 -77.9660 79 -78.2950 80 -78.0062 81 -76.7581 82 -77.9984 83 -78.2858 84 -78.0984 85 -76.8213 86 -77.9431 87 -78.5891 88 -77.8213 89 -77.5073 90 -78.1392 91 -78.0642 92 -78.5822 93 -78.1359 94 -77.9948 95 -78.6716 96 -78.0571 97 -78.3466 98 -78.0567 99 -77.2948 100 -78.0214 101 -77.6378 102 -78.0697 103 -77.7276 104 -78.6020 105 -78.8193 106 -78.6410 107 -79.1581 108 -78.5441 109 -78.6068 110 -78.8155 111 -78.6243 112 -78.3678 113 -78.4482 114 -76.7807 115 -78.2495 116 -78.8101 117 -79.6713 118 -78.9077 119 -78.3572 120 -78.7498 121 -79.7204 122 -78.7056 123 -77.2627 124 -78.6116 125 -77.9660 126 -77.9984 127 -77.9431 128 -78.1392 129 -78.1359 130 -78.0571 131 -78.0214 132 -77.7276 133 -78.8193 134 -78.6410 135 -79.1581 136 -78.6243 137 -78.2495 138 -78.9077 139 -78.7056 140 -78.6116 141 -42.9346 142 -42.4570 143 -41.8317 144 -42.6380 145 -41.8136 146 -41.7933 147 -41.3966 148 -41.8199 149 -42.1114 150 -43.0058 151 -41.7566 152 -41.9954 153 -40.7089 154 -42.0718 155 -41.8063 156 -40.6058 157 -42.9346 158 -42.5382 159 -43.3229 160 -42.4570 161 -42.2822 162 -43.1067 163 -41.5203 164 -42.2176 165 -43.6289 166 -41.8515 167 -42.2278 168 -42.8360 169 -40.9014 170 -41.4588 171 -41.8317 172 -42.3239 173 -42.6380 174 -42.7525 175 -41.7747 176 -43.2152 177 -42.7194 178 -42.4725 179 -41.8136 180 -41.7933 181 -41.3966 182 -41.7287 183 -41.8199 184 -42.1114 185 -43.0058 186 -42.1941 187 -41.7566 188 -41.9954 189 -40.7089 190 -41.5473 191 -42.0718 192 -41.8063 193 -40.6058 194 -41.8884 195 -42.5382 196 -43.3229 197 -42.6524 198 -42.2822 199 -43.1067 200 -42.3722 201 -41.5202 202 -42.2176 203 -43.6289 204 -42.2246 205 -41.8515 206 -42.2278 207 -42.8360 208 -41.9823 209 -40.9014 210 -42.1600 211 -41.4588 212 -42.2819 213 -42.3239 214 -42.7525 215 -41.7746 216 -43.2152 217 -42.7194 218 -42.4725 219 -41.7287 220 -42.1941 221 -41.5473 222 -41.8884 223 -42.6524 224 -42.3722 225 -42.2246 226 -41.9823 227 -42.1600 228 -42.2819 229 -39.4185 230 -38.5298 231 -38.6191 232 -38.4852 233 -38.8124 234 -39.4185 235 -38.9385 236 -38.5298 237 -38.7354 238 -38.6191 239 -38.4852 240 -38.8124 241 -38.8759 242 -38.9385 243 -38.7354 244 -38.8759 245 -96.3530 246 -96.3103 247 -96.7633 248 -96.8901 249 -96.7387 250 -96.3530 251 -97.4547 252 -96.3103 253 -96.9349 254 -96.7633 255 -96.8901 256 -96.7387 257 -96.2112 258 -97.4547 259 -96.9349 260 -96.2112 E-fermi : -2.9562 XC(G=0): -4.2160 alpha+bet : -3.4415 Fermi energy: -2.9562261573 k-point 1 : 0.0000 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24.77794 16.07493 0.006634 0.018516 -0.007456 7.39009 24.71312 19.10744 -0.094593 -0.030276 0.084814 4.55030 0.92025 17.05483 0.031011 -0.029009 -0.121865 6.67052 0.70818 13.38212 -0.095167 0.014811 -0.063906 6.57611 7.08925 18.64289 0.265598 0.157560 0.275128 0.78037 8.21662 19.52870 0.207455 -0.302679 -0.166732 0.91502 1.50817 17.61308 -0.103640 -0.039940 0.078462 4.28948 22.29860 17.77997 0.000208 -0.036308 0.012120 -0.54912 24.49166 14.88800 0.001794 0.050618 -0.021402 7.58037 1.10631 17.58688 -0.066918 -0.055872 -0.052455 5.56985 5.24498 17.09032 0.038659 0.058083 0.025868 7.75600 13.17431 10.43564 0.221881 -0.194395 -0.045728 6.27460 13.05536 10.84826 -0.235011 -0.087664 -0.039579 1.78468 11.27187 11.61395 -0.046855 -0.143682 -0.162775 0.97282 12.29267 12.47515 -0.133297 -0.062914 0.075944 6.94240 7.38361 11.62755 -0.027579 0.025687 -0.062057 0.55064 18.08806 14.00791 0.095934 0.009010 0.096484 6.87013 0.25054 20.28541 0.049600 -0.116071 0.111773 7.78419 8.67258 12.00743 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6.19740 17.08702 12.23087 0.079104 0.074572 0.051395 1.12589 2.32145 20.89212 -0.527905 -0.504841 -0.075493 2.61601 8.20460 9.07951 -0.181600 0.057477 -0.110282 3.93238 7.53771 8.61128 0.143522 -0.226371 -0.027505 0.73012 24.00482 11.61395 -0.046855 -0.143682 -0.162775 5.70984 14.19127 14.01109 0.016931 0.010853 0.042183 -0.08174 25.02563 12.47515 -0.133297 -0.062914 0.075944 6.51663 13.14681 13.17109 0.036981 -0.056763 0.031737 5.25496 19.08542 18.03247 -0.246672 -0.258600 -0.040716 0.02371 21.67318 20.09776 -0.066179 0.053281 -0.028871 4.70201 20.25063 18.92190 -0.166882 0.173444 -0.008160 0.54630 20.48151 19.22661 -0.375241 0.002733 0.503835 5.88784 20.11657 11.62755 -0.027579 0.025687 -0.062057 1.60519 5.35511 14.00791 0.095934 0.009010 0.096484 5.81557 12.98349 20.28541 0.049600 -0.116071 0.111773 0.51225 14.98227 17.81550 0.052382 0.017063 0.005066 6.72964 21.40553 12.00743 -0.020119 0.066893 -0.034745 0.75980 4.07118 13.63109 -0.002219 0.020473 0.024072 6.64189 13.70168 21.43845 0.004966 0.087624 0.141696 -0.32398 14.33334 16.64694 -0.013803 -0.024362 -0.110054 1.51674 20.59491 16.36411 0.060313 -0.002555 0.021990 5.99851 4.85114 9.25097 -0.214523 0.217467 0.039947 1.46744 17.79818 19.80889 0.213205 0.091966 0.027532 4.84210 10.24150 18.30049 -0.084187 0.113232 0.075875 0.16068 20.74882 17.08762 -0.020612 -0.016650 0.050863 7.33807 4.73936 8.50441 0.018797 -0.197843 -0.064387 0.13457 18.47576 19.89854 -0.120374 0.058213 0.411286 6.18167 9.47905 18.29387 0.098580 0.023582 0.073823 6.67609 23.19716 13.78710 0.105223 -0.029590 -0.046244 0.80602 2.28074 11.84215 -0.353121 0.228421 0.173946 -0.27453 12.22996 15.23497 0.006844 -0.024846 0.001304 5.19637 23.61171 13.50112 -0.035433 -0.012838 -0.024589 2.29291 1.82745 12.09879 0.017013 -0.172026 0.348407 1.21931 12.42808 14.76473 -0.033755 -0.029141 0.020948 -0.03270 21.12126 11.85823 0.057938 0.119346 -0.122648 7.54133 4.35312 13.76224 0.015726 0.012816 -0.021252 -0.16568 13.48204 21.23698 -0.036997 0.624950 -0.223440 6.45473 14.53283 16.88743 -0.062768 -0.023729 -0.090354 0.24206 21.11041 13.39651 0.046585 0.077879 0.045669 7.25195 4.35406 12.23087 0.079104 0.074572 0.051395 0.07133 15.05440 20.89212 -0.527905 -0.504841 -0.075493 6.14184 13.02065 17.18717 -0.017819 0.052802 -0.034725 1.56145 20.93755 9.07951 -0.181600 0.057477 -0.110282 4.90934 17.27061 16.51944 0.011586 -0.028402 -0.025377 2.87782 20.27066 8.61128 0.143522 -0.226371 -0.027505 3.53726 17.92091 17.04164 -0.000168 0.018480 -0.010887 6.76440 1.45832 14.01109 0.016931 0.010853 0.042183 7.57119 0.41386 13.17109 0.036981 -0.056763 0.031737 6.30951 6.35246 18.03247 -0.246672 -0.258600 -0.040716 1.07827 8.94022 20.09776 -0.066179 0.053281 -0.028871 5.75657 7.51768 18.92190 -0.166882 0.173444 -0.008160 1.60085 7.74856 19.22661 -0.375241 0.002733 0.503835 1.56681 2.24932 17.81550 0.052382 0.017063 0.005066 0.73057 1.60038 16.64694 -0.013803 -0.024362 -0.110054 3.78754 22.97445 18.30049 -0.084187 0.113232 0.075875 5.12711 22.21200 18.29387 0.098580 0.023582 0.073823 -1.32909 24.96291 15.23497 0.006844 -0.024846 0.001304 0.16475 25.16103 14.76473 -0.033755 -0.029141 0.020948 7.50929 1.79988 16.88743 -0.062768 -0.023729 -0.090354 7.19640 0.28770 17.18717 -0.017819 0.052802 -0.034725 5.96390 4.53765 16.51944 0.011586 -0.028402 -0.025377 4.59182 5.18796 17.04164 -0.000168 0.018480 -0.010887 8.51450 8.06824 9.06275 0.244188 -0.031841 0.200548 4.77521 9.83077 10.42859 -0.136674 0.091252 -0.067129 5.66587 6.62519 14.21705 -0.010831 0.016620 0.001055 1.81236 18.89232 11.40228 -0.071831 0.118981 -0.161842 5.67837 2.72914 19.01044 0.117120 0.075421 -0.006494 7.45994 20.80119 9.06275 0.244188 -0.031841 0.200548 -0.97105 17.40154 16.66080 0.034420 -0.035286 0.106889 3.72065 22.56373 10.42859 -0.136674 0.091252 -0.067129 2.67815 15.65331 15.20605 -0.003264 0.001341 0.023868 4.61131 19.35815 14.21705 -0.010831 0.016620 0.001055 2.86692 6.15936 11.40228 -0.071831 0.118981 -0.161842 4.62381 15.46209 19.01044 0.117120 0.075421 -0.006494 1.77510 12.56778 19.00130 -0.020605 -0.005981 -0.185975 0.08351 4.66858 16.66080 0.034420 -0.035286 0.106889 3.73271 2.92035 15.20605 -0.003264 0.001341 0.023868 0.72054 25.30073 19.00130 -0.020605 -0.005981 -0.185975 1.55989 9.55048 10.26819 -0.022742 -0.000861 0.140222 7.77590 10.54325 11.04013 -0.144273 -0.039558 0.038353 2.83723 5.97611 15.38312 0.014220 -0.014201 0.031682 4.67897 19.50173 10.19680 0.071656 0.124631 -0.162263 2.83533 3.65489 18.15332 0.087377 -0.111928 0.064948 0.50534 22.28343 10.26819 -0.022742 -0.000861 0.140222 5.90333 15.91470 15.39890 0.003886 0.002764 -0.022047 6.72134 23.27621 11.04013 -0.144273 -0.039558 0.038353 -0.31045 14.90080 14.57021 0.004019 -0.007425 -0.056749 1.78267 18.70907 15.38312 0.014220 -0.014201 0.031682 5.73353 6.76878 10.19680 0.071656 0.124631 -0.162263 1.78077 16.38785 18.15332 0.087377 -0.111928 0.064948 4.51695 11.60787 19.95759 -0.144409 0.082841 0.034532 6.95789 3.18175 15.39890 0.003886 0.002764 -0.022047 0.74411 2.16784 14.57021 0.004019 -0.007425 -0.056749 3.46239 24.34082 19.95759 -0.144409 0.082841 0.034532 ----------------------------------------------------------------------------------- total drift: -0.143049 0.147761 0.175072 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.6894856001 eV energy without entropy= -1365.6894856001 energy(sigma->0) = -1365.68948560 d Force = 0.3461001E-01[-0.213E-03, 0.694E-01] d Energy = 0.3491274E-01-0.303E-03 d Force =-0.5623122E+02[-0.563E+02,-0.562E+02] d Ewald =-0.5623097E+02-0.242E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2169595E+00 (-0.6290761E+01) number of electron 1119.9999997 magnetization augmentation part 70.1177954 magnetization free energy = -0.134493743726E+04 energy without entropy= -0.134493743726E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1310739E+00 (-0.1615667E+00) number of electron 1119.9999997 magnetization augmentation part 70.1191455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9142 0.9142 free energy = -0.134506851114E+04 energy without entropy= -0.134506851114E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1046647E-01 (-0.5299754E-02) number of electron 1119.9999997 magnetization augmentation part 70.1115441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2438 1.0770 1.4105 free energy = -0.134505804467E+04 energy without entropy= -0.134505804467E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4228828E-02 (-0.3076215E-02) number of electron 1119.9999997 magnetization augmentation part 70.1098541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2555 1.8813 0.9426 0.9426 free energy = -0.134505381584E+04 energy without entropy= -0.134505381584E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.4722574E-03 (-0.4949572E-03) number of electron 1119.9999997 magnetization augmentation part 70.1096223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 2.4325 1.0254 1.0254 0.8551 free energy = -0.134505334358E+04 energy without entropy= -0.134505334358E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4362283E-04 (-0.1454092E-03) number of electron 1119.9999997 magnetization augmentation part 70.1097589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 2.5653 1.1050 1.1050 0.9260 0.9260 free energy = -0.134505338721E+04 energy without entropy= -0.134505338721E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.8706959E-04 (-0.1190075E-04) number of electron 1119.9999997 magnetization augmentation part 70.1097589 magnetization free energy = -0.134505347428E+04 energy without entropy= -0.134505347428E+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 -43.8248 2 -42.5761 3 -43.8248 4 -42.5877 5 -42.8221 6 -43.0716 7 -42.7350 8 -42.5761 9 -42.7036 10 -42.5877 11 -42.8221 12 -42.5216 13 -43.0716 14 -42.7350 15 -42.7036 16 -42.5216 17 -97.9260 18 -98.8224 19 -98.4239 20 -97.4672 21 -97.9260 22 -98.3346 23 -98.8848 24 -98.8224 25 -98.4239 26 -97.4672 27 -98.4984 28 -98.3346 29 -98.8848 30 -98.4112 31 -98.4984 32 -98.4112 33 -77.5204 34 -77.7279 35 -77.7594 36 -77.0608 37 -79.0698 38 -77.5204 39 -77.8912 40 -78.5403 41 -78.3039 42 -78.0445 43 -76.8425 44 -78.3064 45 -78.1372 46 -76.8104 47 -78.5887 48 -77.7328 49 -77.5183 50 -77.7279 51 -78.0751 52 -78.6106 53 -77.7594 54 -77.9879 55 -78.5914 56 -78.3631 57 -78.0653 58 -77.3554 59 -77.0608 60 -77.6578 61 -78.1491 62 -78.5923 63 -78.5533 64 -78.6110 65 -78.8421 66 -78.3533 67 -78.4029 68 -76.8267 69 -79.0698 70 -78.8186 71 -79.6544 72 -78.3502 73 -78.7547 74 -79.7597 75 -77.2867 76 -77.8912 77 -78.5403 78 -77.9855 79 -78.3039 80 -78.0445 81 -76.8425 82 -78.0045 83 -78.3064 84 -78.1372 85 -76.8104 86 -77.9854 87 -78.5887 88 -77.7328 89 -77.5183 90 -78.1659 91 -78.0751 92 -78.6106 93 -78.1201 94 -77.9879 95 -78.5914 96 -78.0672 97 -78.3631 98 -78.0654 99 -77.3554 100 -78.0184 101 -77.6578 102 -78.1491 103 -77.7513 104 -78.5923 105 -78.8095 106 -78.6264 107 -79.1701 108 -78.5533 109 -78.6110 110 -78.8421 111 -78.6382 112 -78.3533 113 -78.4029 114 -76.8267 115 -78.2643 116 -78.8186 117 -79.6544 118 -78.9187 119 -78.3502 120 -78.7547 121 -79.7597 122 -78.6968 123 -77.2867 124 -78.6435 125 -77.9855 126 -78.0045 127 -77.9854 128 -78.1659 129 -78.1201 130 -78.0672 131 -78.0184 132 -77.7513 133 -78.8095 134 -78.6264 135 -79.1701 136 -78.6382 137 -78.2643 138 -78.9187 139 -78.6968 140 -78.6435 141 -42.8165 142 -42.3889 143 -41.7726 144 -42.5804 145 -41.8098 146 -41.7569 147 -41.4037 148 -41.7994 149 -42.1295 150 -43.0012 151 -41.7487 152 -41.8581 153 -40.7882 154 -42.0463 155 -41.8170 156 -40.6424 157 -42.8165 158 -42.5103 159 -43.1909 160 -42.3889 161 -42.2768 162 -43.0444 163 -41.4720 164 -42.2283 165 -43.7770 166 -41.8107 167 -42.2365 168 -43.0214 169 -40.9470 170 -41.4470 171 -41.7726 172 -42.3034 173 -42.5804 174 -42.7230 175 -41.6809 176 -43.1989 177 -42.6603 178 -42.5997 179 -41.8098 180 -41.7569 181 -41.4037 182 -41.7223 183 -41.7994 184 -42.1295 185 -43.0012 186 -42.1846 187 -41.7487 188 -41.8581 189 -40.7882 190 -41.5336 191 -42.0463 192 -41.8170 193 -40.6424 194 -41.8812 195 -42.5103 196 -43.1909 197 -42.6702 198 -42.2768 199 -43.0444 200 -42.3973 201 -41.4720 202 -42.2283 203 -43.7770 204 -42.2118 205 -41.8107 206 -42.2365 207 -43.0215 208 -41.9855 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18.65339 -0.007886 -0.027407 0.098813 0.78150 8.21345 19.52918 -0.223488 0.067319 0.072082 0.91453 1.50698 17.61435 -0.094113 0.007021 -0.023905 4.28962 22.29954 17.78148 0.012757 0.026996 0.126499 -0.54922 24.49248 14.88760 -0.034644 -0.017019 -0.007001 7.57667 1.10504 17.58455 0.000297 0.021664 -0.008920 5.57084 5.24659 17.09054 0.049691 0.057310 0.030860 7.75950 13.16355 10.43959 -0.034695 -0.013493 0.024426 6.26868 13.05666 10.84461 -0.148533 -0.015576 -0.057898 1.78322 11.26895 11.60903 -0.019064 0.002615 -0.041831 0.96974 12.28863 12.47773 0.064938 -0.110624 0.034899 6.94240 7.38516 11.62661 0.000722 0.035096 -0.032160 0.55205 18.08784 14.00962 0.013841 -0.025439 0.008670 6.87319 0.24044 20.28988 0.029834 -0.097136 0.080652 7.78366 8.67490 12.00680 -0.029489 -0.000740 -0.009788 -0.29545 16.80506 13.63236 -0.017499 -0.027729 0.032666 7.69612 0.97503 21.43629 -0.024965 0.098536 0.030186 2.57320 7.86219 16.36589 0.048171 0.013946 0.028420 4.94161 17.58575 9.24742 0.019869 -0.025588 -0.180306 2.52672 5.07094 19.81126 0.246777 -0.002886 -0.067278 1.21529 8.01506 17.08780 0.020492 0.002969 0.046268 6.28550 17.46961 8.49875 0.212264 -0.068741 -0.096334 1.18594 5.73793 19.92174 -0.105374 0.059497 0.349687 8.81406 0.43060 10.43959 -0.034695 -0.013493 0.024426 7.73255 10.46431 13.78592 -0.008784 0.033934 0.019335 -0.25754 15.01995 11.84529 0.036913 -0.000578 -0.012561 7.32324 0.32370 10.84461 -0.148533 -0.015576 -0.057898 6.25057 10.87791 13.50041 -0.011196 -0.010750 0.010760 1.23729 14.55233 12.10420 -0.127277 -0.154483 0.231611 1.02469 8.39103 11.85515 0.031205 0.038994 -0.005635 6.48766 17.08657 13.76159 0.018727 0.010283 -0.012303 0.88438 0.76683 21.23684 -0.073910 0.240201 0.127025 1.29744 8.37896 13.39687 -0.007225 0.001532 -0.038823 6.19976 17.08861 12.23157 0.032976 0.020837 0.000721 1.09886 2.31586 20.89133 -0.364490 0.102313 0.138572 2.61367 8.20682 9.07156 -0.159647 0.070193 -0.088979 3.93308 7.52927 8.61299 0.042339 -0.213183 -0.018999 0.72866 24.00191 11.60903 -0.019064 0.002615 -0.041831 5.71102 14.19124 14.01271 -0.002690 -0.030349 0.000281 -0.08481 25.02159 12.47773 0.064938 -0.110624 0.034899 6.51659 13.14440 13.17345 -0.050454 -0.032685 0.040874 5.25107 19.08085 18.03805 -0.150901 -0.023361 0.148194 0.02151 21.67570 20.09646 -0.111931 -0.027468 -0.102162 4.69817 20.25886 18.92116 0.012745 0.099933 -0.057961 0.53723 20.47503 19.24706 0.100575 -0.293138 0.325762 5.88784 20.11812 11.62661 0.000722 0.035096 -0.032160 1.60661 5.35489 14.00962 0.013841 -0.025439 0.008670 5.81864 12.97340 20.28988 0.029834 -0.097136 0.080652 0.51245 14.98303 17.81519 0.038510 -0.014800 0.001910 6.72910 21.40785 12.00680 -0.029489 -0.000740 -0.009788 0.75911 4.07211 13.63236 -0.017499 -0.027729 0.032666 6.64156 13.70798 21.43629 -0.024965 0.098536 0.030186 -0.32487 14.33148 16.64597 -0.001488 -0.030754 -0.022287 1.51864 20.59515 16.36589 0.048171 0.013946 0.028420 5.99617 4.85280 9.24742 0.019869 -0.025588 -0.180306 1.47217 17.80389 19.81126 0.246777 -0.002886 -0.067278 4.84065 10.24458 18.30272 -0.025565 0.040238 0.026862 0.16073 20.74801 17.08780 0.020492 0.002969 0.046268 7.34006 4.73666 8.49875 0.212264 -0.068741 -0.096334 0.13138 18.47088 19.92174 -0.105374 0.059497 0.349687 6.18346 9.48008 18.29676 0.020961 0.042128 0.028167 6.67799 23.19726 13.78592 -0.008784 0.033934 0.019335 0.79702 2.28699 11.84529 0.036913 -0.000578 -0.012561 -0.27487 12.22919 15.23513 -0.004260 -0.009745 0.002905 5.19601 23.61087 13.50041 -0.011196 -0.010750 0.010760 2.29185 1.81938 12.10420 -0.127277 -0.154483 0.231611 1.21850 12.42754 14.76543 0.015274 0.023796 0.011244 -0.02987 21.12398 11.85515 0.031205 0.038994 -0.005635 7.54221 4.35361 13.76159 0.018727 0.010283 -0.012303 -0.17017 13.49979 21.23684 -0.073910 0.240201 0.127025 6.45291 14.53266 16.88463 -0.061967 -0.062308 -0.062974 0.24288 21.11191 13.39687 -0.007225 0.001532 -0.038823 7.25432 4.35566 12.23157 0.032976 0.020837 0.000721 0.04430 15.04881 20.89133 -0.364490 0.102313 0.138572 6.13994 13.01958 17.18463 -0.031797 0.032155 -0.048021 1.55911 20.93978 9.07156 -0.159647 0.070193 -0.088979 4.90961 17.27104 16.52001 0.019373 -0.017125 -0.019411 2.87853 20.26223 8.61299 0.042339 -0.213183 -0.018999 3.53831 17.92197 17.04101 -0.005793 0.026391 -0.004068 6.76558 1.45829 14.01271 -0.002690 -0.030349 0.000281 7.57115 0.41145 13.17345 -0.050454 -0.032685 0.040874 6.30563 6.34789 18.03805 -0.150901 -0.023361 0.148194 1.07607 8.94274 20.09646 -0.111931 -0.027468 -0.102162 5.75273 7.52590 18.92116 0.012745 0.099933 -0.057961 1.59179 7.74207 19.24706 0.100575 -0.293138 0.325762 1.56701 2.25008 17.81519 0.038510 -0.014800 0.001910 0.72969 1.59852 16.64597 -0.001488 -0.030754 -0.022287 3.78609 22.97753 18.30272 -0.025565 0.040238 0.026862 5.12890 22.21303 18.29676 0.020961 0.042128 0.028167 -1.32943 24.96214 15.23513 -0.004260 -0.009745 0.002905 0.16395 25.16049 14.76543 0.015274 0.023796 0.011244 7.50747 1.79971 16.88463 -0.061967 -0.062308 -0.062974 7.19450 0.28662 17.18463 -0.031797 0.032155 -0.048021 5.96416 4.53809 16.52001 0.019373 -0.017125 -0.019411 4.59286 5.18902 17.04101 -0.005793 0.026391 -0.004068 8.52890 8.06764 9.07517 0.226486 -0.045281 0.178163 4.76651 9.83521 10.42623 -0.128697 0.083639 -0.069220 5.66577 6.62689 14.21760 -0.008462 0.019278 0.002786 1.80820 18.90100 11.39553 -0.054555 0.107345 -0.171303 5.68880 2.73565 19.00992 0.085522 0.054121 -0.008890 7.47434 20.80059 9.07517 0.226486 -0.045281 0.178163 -0.97106 17.40071 16.66841 0.053052 -0.030925 0.088619 3.71195 22.56816 10.42623 -0.128697 0.083639 -0.069220 2.67810 15.65343 15.20790 -0.008777 -0.005731 0.028969 4.61122 19.35985 14.21760 -0.008462 0.019278 0.002786 2.86276 6.16804 11.39553 -0.054555 0.107345 -0.171303 4.63424 15.46860 19.00992 0.085522 0.054121 -0.008890 1.77662 12.56529 18.98583 -0.021547 0.013290 -0.140711 0.08350 4.66775 16.66841 0.053052 -0.030925 0.088619 3.73266 2.92047 15.20790 -0.008777 -0.005731 0.028969 0.72206 25.29824 18.98583 -0.021547 0.013290 -0.140711 1.55607 9.55047 10.27835 -0.009715 0.006493 0.116360 7.76780 10.53985 11.04063 -0.135961 -0.034268 0.045497 2.83851 5.97511 15.38401 0.004928 -0.021637 0.028827 4.68296 19.50724 10.18562 0.068152 0.123969 -0.148869 2.84162 3.64458 18.15493 0.075678 -0.095227 0.068099 0.50151 22.28342 10.27835 -0.009715 0.006493 0.116360 5.90301 15.91478 15.39687 0.001059 0.010425 -0.012459 6.71324 23.27280 11.04063 -0.135961 -0.034268 0.045497 -0.30974 14.90019 14.56642 0.000274 -0.006459 -0.035321 1.78396 18.70807 15.38401 0.004928 -0.021637 0.028827 5.73752 6.77428 10.18562 0.068152 0.123969 -0.148869 1.78706 16.37754 18.15493 0.075678 -0.095227 0.068099 4.50608 11.61541 19.96086 -0.123018 0.057074 0.028120 6.95757 3.18183 15.39687 0.001059 0.010425 -0.012459 0.74481 2.16724 14.56642 0.000274 -0.006459 -0.035321 3.45153 24.34837 19.96086 -0.123018 0.057074 0.028120 ----------------------------------------------------------------------------------- total drift: -0.047246 -0.090680 0.188766 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.0135068370 eV energy without entropy= -1366.0135068370 energy(sigma->0) = -1366.01350684 d Force = 0.3238630E+00[ 0.216E+00, 0.432E+00] d Energy = 0.3240212E+00-0.158E-03 d Force =-0.3759343E+02[-0.368E+02,-0.384E+02] d Ewald =-0.3759829E+02 0.487E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.324021 1 .order -0.323863 -0.431792 -0.215934 (g-gl).g = 0.967E+00 g.g = 0.102E+01 gl.gl = 0.151E+01 g(Force) = 0.102E+01 g(Stress)= 0.000E+00 ortho =-0.136E-02 gamma = 0.63969 trial = 0.42322 opt step = 0.84659 (harmonic = 0.84659) maximal distance =0.04639930 next E = -1366.121353 (d E = -0.43187) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5559827E-02 (-0.6295430E+01) number of electron 1119.9999978 magnetization augmentation part 70.1020661 magnetization free energy = -0.134505894703E+04 energy without entropy= -0.134505894703E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1315058E+00 (-0.1620879E+00) number of electron 1119.9999978 magnetization augmentation part 70.1044294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9134 0.9134 free energy = -0.134519045288E+04 energy without entropy= -0.134519045288E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1073879E-01 (-0.5250090E-02) number of electron 1119.9999978 magnetization augmentation part 70.0966718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2534 1.0672 1.4395 free energy = -0.134517971409E+04 energy without entropy= -0.134517971409E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4383850E-02 (-0.3155301E-02) number of electron 1119.9999978 magnetization augmentation part 70.0943620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2606 1.8987 0.9415 0.9415 free energy = -0.134517533024E+04 energy without entropy= -0.134517533024E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.4338511E-03 (-0.5102816E-03) number of electron 1119.9999978 magnetization augmentation part 70.0941624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 2.4372 1.0234 1.0234 0.8555 free energy = -0.134517489639E+04 energy without entropy= -0.134517489639E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1012391E-03 (-0.1547863E-03) number of electron 1119.9999978 magnetization augmentation part 70.0942752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 2.5872 1.0888 1.0888 0.9360 0.9360 free energy = -0.134517499763E+04 energy without entropy= -0.134517499763E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.1399389E-03 (-0.1301312E-04) number of electron 1119.9999978 magnetization augmentation part 70.0945305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3914 2.8090 1.6058 1.2022 0.9696 0.9696 0.7919 free energy = -0.134517513757E+04 energy without entropy= -0.134517513757E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2251804E-03 (-0.1025562E-04) number of electron 1119.9999978 magnetization augmentation part 70.0945768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 2.7875 1.6076 1.6076 1.0360 1.0360 0.8996 0.8996 free energy = -0.134517536275E+04 energy without entropy= -0.134517536275E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1804993E-03 (-0.3618241E-05) number of electron 1119.9999978 magnetization augmentation part 70.0944864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 2.7250 2.1300 1.3086 1.3086 0.9969 0.9969 0.8209 0.8209 free energy = -0.134517554325E+04 energy without entropy= -0.134517554325E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1501075E-03 (-0.1534016E-05) number of electron 1119.9999978 magnetization augmentation part 70.0944982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4403 2.8956 2.5352 1.4376 1.4376 0.9955 0.9955 0.9036 0.9036 0.8588 free energy = -0.134517569335E+04 energy without entropy= -0.134517569335E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1672565E-03 (-0.2006387E-05) number of electron 1119.9999978 magnetization augmentation part 70.0945186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 3.3645 2.6389 1.5813 1.5813 1.0128 1.0128 1.0398 1.0398 0.7937 0.7937 free energy = -0.134517586061E+04 energy without entropy= -0.134517586061E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1257855E-03 (-0.1762447E-05) number of electron 1119.9999978 magnetization augmentation part 70.0944896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5365 4.2991 2.6150 1.9438 1.4985 0.9785 0.9785 1.1293 1.1293 0.8246 0.8246 0.6807 free energy = -0.134517598640E+04 energy without entropy= -0.134517598640E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7712006E-04 (-0.7415273E-06) number of electron 1119.9999978 magnetization augmentation part 70.0944896 magnetization free energy = -0.134517606352E+04 energy without entropy= -0.134517606352E+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 -43.8070 2 -42.5912 3 -43.8070 4 -42.5876 5 -42.7448 6 -43.0771 7 -42.7221 8 -42.5912 9 -42.7585 10 -42.5876 11 -42.7448 12 -42.5374 13 -43.0771 14 -42.7221 15 -42.7585 16 -42.5374 17 -97.9102 18 -98.8345 19 -98.4144 20 -97.5054 21 -97.9102 22 -98.3450 23 -98.8769 24 -98.8345 25 -98.4144 26 -97.5054 27 -98.5179 28 -98.3450 29 -98.8769 30 -98.4205 31 -98.5179 32 -98.4205 33 -77.4632 34 -77.7020 35 -77.7628 36 -77.0910 37 -79.0102 38 -77.4632 39 -77.9037 40 -78.4802 41 -78.3147 42 -78.0717 43 -76.9409 44 -78.3275 45 -78.1661 46 -76.8084 47 -78.5890 48 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7.54414 19.44330 14.83472 -0.035995 -0.050783 -0.306207 -0.00415 5.92844 10.78221 0.100935 0.121235 0.528267 7.53556 16.06532 18.94856 0.038210 -0.557668 -0.630347 8.44389 11.97916 19.10940 0.051370 -0.138545 0.031150 2.89736 21.12707 12.76977 -0.000544 -0.073463 -0.052941 4.58820 4.35576 12.85897 -0.163004 0.362360 0.756165 3.49765 13.65347 17.04954 -0.003314 0.103529 0.060473 0.82342 24.77131 12.22937 -0.372136 -0.099341 -0.155005 5.61240 13.44441 13.37799 0.115201 0.030993 -0.006680 5.52384 19.82498 18.66390 -0.260201 -0.200598 -0.051703 -0.27194 20.94325 19.52967 -0.686809 0.466984 0.296341 6.55958 20.46336 12.28703 -0.010556 0.037965 -0.100270 0.94393 4.99902 13.33891 0.117161 0.149640 0.079574 6.45320 13.74570 20.48133 0.132675 -0.040015 -0.013941 -0.14052 14.23874 17.61563 -0.092900 0.047719 -0.110527 1.00660 21.23173 16.92481 0.001757 -0.015300 -0.057601 6.54113 4.20516 8.71094 -0.658694 0.143001 0.333374 1.06715 18.59689 20.21486 -0.116798 0.344412 -0.199011 5.34432 9.56754 17.78299 0.038708 0.081118 0.230287 5.89848 23.62578 14.19201 0.146882 -0.094254 -0.146840 1.55895 1.83078 11.43807 -0.423607 0.117906 0.512302 0.50523 11.76035 14.88720 -0.070416 -0.079920 0.002372 -0.15492 20.56333 12.67806 0.087068 0.159012 -0.017551 7.64027 4.91066 12.94796 0.079765 0.116961 0.048308 -0.05870 14.14978 20.52174 -0.033691 -0.226864 -0.884936 6.51840 13.83673 17.58222 0.072972 0.107254 0.022912 1.90801 20.16924 8.55954 0.091255 -0.055140 0.118024 4.51727 17.98115 17.09076 0.041708 0.049180 0.036090 1.74481 24.09120 16.67556 0.040248 0.034584 -0.042741 6.57622 23.88600 16.97317 0.026163 -0.026019 -0.073425 -0.77445 23.34753 17.71350 -0.035350 -0.041701 -0.027206 6.89731 22.33716 18.82672 0.042942 -0.110575 0.132522 4.16889 0.13773 14.79342 0.041528 -0.014478 0.039543 3.99432 24.77988 16.07634 0.004563 -0.024578 -0.001807 7.38933 24.71211 19.10940 0.051370 -0.138545 0.031150 4.55221 0.92052 17.04954 -0.003314 0.103529 0.060473 6.66695 0.71146 13.37799 0.115201 0.030993 -0.006680 6.57840 7.09202 18.66390 -0.260201 -0.200598 -0.051703 0.78262 8.21029 19.52967 -0.686809 0.466984 0.296341 0.91404 1.50579 17.61563 -0.092900 0.047719 -0.110527 4.28976 22.30049 17.78299 0.038708 0.081118 0.230287 -0.54933 24.49330 14.88720 -0.070416 -0.079920 0.002372 7.57296 1.10378 17.58222 0.072972 0.107254 0.022912 5.57183 5.24819 17.09076 0.041708 0.049180 0.036090 7.76301 13.15280 10.44354 -0.284101 0.167026 0.087045 6.26276 13.05796 10.84096 -0.061417 0.055509 -0.076565 1.78176 11.26603 11.60411 0.009762 0.144601 0.075404 0.96667 12.28459 12.48030 0.259985 -0.154590 -0.006815 6.94240 7.38671 11.62568 0.029088 0.043214 -0.002293 0.55347 18.08763 14.01133 -0.064750 -0.058956 -0.074625 6.87626 0.23035 20.29436 0.010827 -0.077874 0.051347 7.78313 8.67722 12.00618 -0.038068 -0.067423 0.015330 -0.29614 16.80599 13.63363 -0.032401 -0.076489 0.041732 7.69579 0.98133 21.43414 -0.056012 0.105403 -0.081696 2.57509 7.86243 16.36767 0.035893 0.030542 0.036012 4.93926 17.58741 9.24386 0.247448 -0.255398 -0.383972 2.53145 5.07665 19.81363 0.277934 -0.083870 -0.142153 1.21534 8.01426 17.08798 0.062013 0.022752 0.041752 6.28750 17.46691 8.49308 0.412270 0.065025 -0.132544 1.18276 5.73304 19.94494 0.009371 0.080316 0.324166 8.81757 0.41984 10.44354 -0.284101 0.167026 0.087045 7.73446 10.46441 13.78473 -0.119597 0.095148 0.084551 -0.26654 15.02620 11.84843 0.398466 -0.224637 -0.183946 7.31732 0.32501 10.84096 -0.061417 0.055509 -0.076565 6.25021 10.87707 13.49970 0.013405 -0.008530 0.046919 1.23622 14.54426 12.10961 -0.264915 -0.136606 0.118936 1.02752 8.39375 11.85208 0.003370 -0.041671 0.110151 6.48854 17.08706 13.76093 0.022033 0.007339 -0.003429 0.87989 0.78459 21.23670 -0.131304 -0.155626 0.482491 1.29826 8.38047 13.39723 -0.059490 -0.072948 -0.119475 6.20213 17.09021 12.23227 -0.012636 -0.034180 -0.050536 1.07182 2.31026 20.89054 -0.251776 0.705099 0.336404 2.61133 8.20905 9.06361 -0.133774 0.074158 -0.072971 3.93379 7.52084 8.61470 -0.056529 -0.200849 -0.009118 0.72720 23.99899 11.60411 0.009762 0.144601 0.075404 5.71220 14.19122 14.01433 -0.022384 -0.072778 -0.042641 -0.08789 25.01754 12.48030 0.259985 -0.154590 -0.006815 6.51655 13.14199 13.17582 -0.138055 -0.007514 0.049066 5.24718 19.07628 18.04363 -0.059954 0.194460 0.323624 0.01932 21.67821 20.09515 -0.155813 -0.109139 -0.174281 4.69432 20.26709 18.92042 0.194816 0.022835 -0.103402 0.52817 20.46855 19.26751 0.608144 -0.615012 0.154187 5.88784 20.11967 11.62568 0.029088 0.043214 -0.002293 1.60803 5.35467 14.01133 -0.064750 -0.058956 -0.074625 5.82170 12.96330 20.29436 0.010827 -0.077874 0.051347 0.51264 14.98380 17.81487 0.026354 -0.046943 -0.000500 6.72857 21.41017 12.00618 -0.038068 -0.067423 0.015330 0.75842 4.07304 13.63363 -0.032401 -0.076489 0.041732 6.64123 13.71429 21.43414 -0.056012 0.105403 -0.081696 -0.32576 14.32962 16.64499 0.010577 -0.037396 0.062783 1.52053 20.59539 16.36767 0.035893 0.030542 0.036012 5.99382 4.85445 9.24386 0.247448 -0.255398 -0.383972 1.47689 17.80960 19.81363 0.277934 -0.083870 -0.142153 4.83920 10.24766 18.30496 0.032434 -0.032351 -0.020712 0.16078 20.74721 17.08798 0.062013 0.022752 0.041752 7.34206 4.73395 8.49308 0.412270 0.065025 -0.132544 0.12820 18.46600 19.94494 0.009371 0.080316 0.324166 6.18524 9.48111 18.29965 -0.054892 0.059461 -0.015876 6.67990 23.19736 13.78473 -0.119597 0.095148 0.084551 0.78802 2.29324 11.84843 0.398466 -0.224637 -0.183946 -0.27520 12.22842 15.23530 -0.014690 0.004679 0.005012 5.19565 23.61002 13.49970 0.013405 -0.008530 0.046919 2.29078 1.81131 12.10961 -0.264915 -0.136606 0.118936 1.21769 12.42700 14.76613 0.065634 0.076656 0.002288 -0.02703 21.12670 11.85208 0.003370 -0.041671 0.110151 7.54310 4.35411 13.76093 0.022033 0.007339 -0.003429 -0.17467 13.51754 21.23670 -0.131304 -0.155626 0.482491 6.45108 14.53250 16.88183 -0.061086 -0.101905 -0.034714 0.24370 21.11342 13.39723 -0.059490 -0.072948 -0.119475 7.25668 4.35726 12.23227 -0.012636 -0.034180 -0.050536 0.01726 15.04322 20.89054 -0.251776 0.705099 0.336404 6.13804 13.01850 17.18210 -0.045720 0.010524 -0.061374 1.55677 20.94200 9.06361 -0.133774 0.074158 -0.072971 4.90987 17.27148 16.52057 0.027991 -0.007128 -0.013352 2.87923 20.25379 8.61470 -0.056529 -0.200849 -0.009118 3.53935 17.92303 17.04038 -0.011272 0.034013 0.003444 6.76676 1.45826 14.01433 -0.022384 -0.072778 -0.042641 7.57111 0.40903 13.17582 -0.138055 -0.007514 0.049066 6.30174 6.34332 18.04363 -0.059954 0.194460 0.323624 1.07388 8.94526 20.09515 -0.155813 -0.109139 -0.174281 5.74888 7.53413 18.92042 0.194816 0.022835 -0.103402 1.58272 7.73559 19.26751 0.608144 -0.615012 0.154187 1.56720 2.25084 17.81487 0.026354 -0.046943 -0.000500 0.72880 1.59666 16.64499 0.010577 -0.037396 0.062783 3.78464 22.98062 18.30496 0.032434 -0.032351 -0.020712 5.13068 22.21406 18.29965 -0.054892 0.059461 -0.015876 -1.32976 24.96137 15.23530 -0.014690 0.004679 0.005012 0.16314 25.15995 14.76613 0.065634 0.076656 0.002288 7.50564 1.79954 16.88183 -0.061086 -0.101905 -0.034714 7.19260 0.28555 17.18210 -0.045720 0.010524 -0.061374 5.96443 4.53852 16.52057 0.027991 -0.007128 -0.013352 4.59391 5.19008 17.04038 -0.011272 0.034013 0.003444 8.54331 8.06703 9.08759 0.209201 -0.064372 0.152596 4.75781 9.83964 10.42387 -0.120673 0.080419 -0.070943 5.66568 6.62859 14.21816 -0.003780 0.019059 0.003630 1.80403 18.90968 11.38878 -0.041127 0.082067 -0.181008 5.69924 2.74216 19.00940 0.054594 0.031924 -0.007770 7.48875 20.79999 9.08759 0.209201 -0.064372 0.152596 -0.97106 17.39988 16.67601 0.067006 -0.027245 0.067104 3.70326 22.57260 10.42387 -0.120673 0.080419 -0.070943 2.67804 15.65354 15.20974 -0.013381 -0.012100 0.035483 4.61112 19.36154 14.21816 -0.003780 0.019059 0.003630 2.85859 6.17673 11.38878 -0.041127 0.082067 -0.181008 4.64468 15.47512 19.00940 0.054594 0.031924 -0.007770 1.77814 12.56280 18.97036 -0.028947 0.036127 -0.103140 0.08350 4.66692 16.67601 0.067006 -0.027245 0.067104 3.73260 2.92059 15.20974 -0.013381 -0.012100 0.035483 0.72358 25.29575 18.97036 -0.028947 0.036127 -0.103140 1.55225 9.55046 10.28851 0.004385 0.014382 0.093379 7.75969 10.53644 11.04112 -0.126751 -0.032562 0.053136 2.83980 5.97412 15.38491 -0.002844 -0.030490 0.026301 4.68695 19.51274 10.17444 0.063203 0.128559 -0.133765 2.84792 3.63427 18.15654 0.065315 -0.082485 0.073887 0.49769 22.28342 10.28851 0.004385 0.014382 0.093379 5.90269 15.91486 15.39483 -0.001101 0.018548 -0.000700 6.70513 23.26940 11.04112 -0.126751 -0.032562 0.053136 -0.30904 14.89959 14.56263 -0.002696 -0.005754 -0.012557 1.78524 18.70707 15.38491 -0.002844 -0.030490 0.026301 5.74151 6.77979 10.17444 0.063203 0.128559 -0.133765 1.79336 16.36723 18.15654 0.065315 -0.082485 0.073887 4.49521 11.62296 19.96414 -0.099169 0.034795 0.023950 6.95725 3.18190 15.39483 -0.001101 0.018548 -0.000700 0.74552 2.16663 14.56263 -0.002696 -0.005754 -0.012557 3.44065 24.35592 19.96414 -0.099169 0.034795 0.023950 ----------------------------------------------------------------------------------- total drift: -0.082048 -0.194563 -0.001749 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.1265469207 eV energy without entropy= -1366.1265469207 energy(sigma->0) = -1366.12654692 d Force = 0.1114885E+00[ 0.697E-02, 0.216E+00] d Energy = 0.1130401E+00-0.155E-02 d Force =-0.3603170E+02[-0.352E+02,-0.368E+02] d Ewald =-0.3603551E+02 0.381E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1771221E+00 (-0.2935543E+01) number of electron 1119.9999991 magnetization augmentation part 70.0531196 magnetization free energy = -0.134535310848E+04 energy without entropy= -0.134535310848E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6184196E-01 (-0.7522550E-01) number of electron 1119.9999991 magnetization augmentation part 70.0732049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8545 0.8545 free energy = -0.134541495044E+04 energy without entropy= -0.134541495044E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4304235E-02 (-0.2165372E-02) number of electron 1119.9999991 magnetization augmentation part 70.0626353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 1.0445 1.6891 free energy = -0.134541064621E+04 energy without entropy= -0.134541064621E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1794623E-02 (-0.1867485E-02) number of electron 1119.9999991 magnetization augmentation part 70.0532788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3142 2.0932 0.9246 0.9246 free energy = -0.134540885159E+04 energy without entropy= -0.134540885159E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.2748671E-03 (-0.3671787E-03) number of electron 1119.9999991 magnetization augmentation part 70.0561433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 2.4531 1.0139 1.0139 0.8355 free energy = -0.134540857672E+04 energy without entropy= -0.134540857672E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1442239E-04 (-0.9702544E-04) number of electron 1119.9999991 magnetization augmentation part 70.0561433 magnetization free energy = -0.134540859114E+04 energy without entropy= -0.134540859114E+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 -43.8075 2 -42.5790 3 -43.8075 4 -42.5818 5 -42.7596 6 -43.0696 7 -42.7206 8 -42.5790 9 -42.7667 10 -42.5818 11 -42.7596 12 -42.5407 13 -43.0696 14 -42.7206 15 -42.7667 16 -42.5407 17 -97.9406 18 -98.8235 19 -98.4486 20 -97.5495 21 -97.9406 22 -98.3402 23 -98.8708 24 -98.8235 25 -98.4486 26 -97.5495 27 -98.5201 28 -98.3402 29 -98.8708 30 -98.4188 31 -98.5201 32 -98.4188 33 -77.5179 34 -77.7255 35 -77.7712 36 -77.0987 37 -79.0000 38 -77.5179 39 -77.9020 40 -78.4854 41 -78.3137 42 -78.1149 43 -76.9251 44 -78.3189 45 -78.1996 46 -76.8724 47 -78.5730 48 -77.6861 49 -77.5709 50 -77.7255 51 -78.0849 52 -78.6170 53 -77.7712 54 -77.9814 55 -78.5253 56 -78.3592 57 -78.0515 58 -77.4697 59 -77.0987 60 -77.6645 61 -78.1833 62 -78.5766 63 -78.5550 64 -78.5973 65 -78.8770 66 -78.3247 67 -78.3556 68 -76.9023 69 -79.0000 70 -78.8231 71 -79.6085 72 -78.3318 73 -78.7479 74 -79.7977 75 -77.3294 76 -77.9020 77 -78.4854 78 -78.0079 79 -78.3137 80 -78.1149 81 -76.9251 82 -78.0102 83 -78.3189 84 -78.1996 85 -76.8724 86 -78.0436 87 -78.5730 88 -77.6861 89 -77.5709 90 -78.1821 91 -78.0849 92 -78.6170 93 -78.1100 94 -77.9814 95 -78.5253 96 -78.0806 97 -78.3592 98 -78.0515 99 -77.4697 100 -78.0192 101 -77.6645 102 -78.1833 103 -77.7579 104 -78.5766 105 -78.7907 106 -78.6031 107 -79.1695 108 -78.5550 109 -78.5973 110 -78.8770 111 -78.6510 112 -78.3247 113 -78.3556 114 -76.9023 115 -78.2816 116 -78.8231 117 -79.6085 118 -78.9284 119 -78.3318 120 -78.7479 121 -79.7977 122 -78.6698 123 -77.3294 124 -78.6710 125 -78.0079 126 -78.0102 127 -78.0436 128 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9.56872 17.78565 0.024302 0.082769 0.220726 5.89904 23.62481 14.19174 0.088276 -0.062180 -0.125406 1.55320 1.82747 11.44334 -0.273394 0.100580 0.414835 0.50463 11.76023 14.88698 -0.029587 -0.072183 -0.003795 -0.15546 20.56399 12.67751 0.087194 0.164741 -0.045611 7.64135 4.91220 12.94840 0.066910 0.095059 0.016109 -0.04787 14.14934 20.51672 -0.041143 -0.136253 -0.680828 6.51675 13.83680 17.58100 0.082391 0.072884 0.030284 1.90760 20.16550 8.56373 0.051475 -0.055151 0.114933 4.51817 17.98248 17.09117 0.026146 0.020061 0.020380 1.74454 24.09126 16.67394 0.050760 0.041390 -0.041667 6.57582 23.88386 16.97668 0.044204 -0.025760 -0.115053 -0.77155 23.34592 17.71291 -0.091734 -0.025695 -0.006250 6.89868 22.33659 18.82929 0.074845 -0.098021 0.100939 4.16943 0.13852 14.79307 0.033808 -0.023111 0.001960 3.99438 24.78028 16.07674 0.013008 -0.044124 -0.020654 7.38950 24.71076 19.11022 0.082637 -0.128740 0.037217 4.55275 0.92138 17.04842 -0.010313 0.044100 0.031601 6.66677 0.71267 13.37671 0.083385 0.027616 0.007925 6.57710 7.09132 18.66978 -0.261102 -0.220515 -0.066659 0.77806 8.21196 19.53221 -0.489218 0.245695 0.148989 0.91304 1.50544 17.61555 -0.072934 0.067470 -0.109282 4.29013 22.30167 17.78565 0.024302 0.082769 0.220726 -0.54993 24.49319 14.88698 -0.029587 -0.072183 -0.003795 7.57130 1.10384 17.58100 0.082391 0.072884 0.030284 5.57273 5.24953 17.09117 0.026146 0.020061 0.020380 7.76294 13.14764 10.44656 -0.234972 0.118639 0.068069 6.25875 13.05916 10.83819 -0.019263 0.053307 -0.075988 1.78096 11.26539 11.60175 0.003817 0.150249 0.082075 0.96681 12.28100 12.48179 0.186043 -0.137860 0.012213 6.94262 7.38797 11.62510 0.031883 0.043568 0.002589 0.55383 18.08705 14.01178 -0.064845 -0.054445 -0.078946 6.87817 0.22372 20.29742 0.013915 -0.046814 0.034684 7.78252 8.67809 12.00592 -0.038101 -0.075639 0.020560 -0.29680 16.80597 13.63470 -0.024096 -0.040737 0.027557 7.69517 0.98590 21.43222 -0.063241 0.109857 -0.111159 2.57650 7.86281 16.36900 0.038319 0.021728 0.027430 4.93974 17.58645 9.23881 0.199731 -0.177881 -0.327286 2.53639 5.07942 19.81396 0.207226 0.017415 -0.117465 1.21584 8.01395 17.08841 0.072277 0.022627 0.041042 6.29183 17.46579 8.48868 0.269629 -0.010746 -0.083597 1.18093 5.73074 19.96127 0.067016 0.080177 0.303431 8.81750 0.41469 10.44656 -0.234972 0.118639 0.068069 7.73468 10.46519 13.78467 -0.080849 0.070842 0.063370 -0.26889 15.02822 11.84890 0.341268 -0.192535 -0.123261 7.31331 0.32621 10.83819 -0.019263 0.053307 -0.075988 6.25009 10.87650 13.49963 0.025571 -0.012371 0.055907 1.23357 14.53840 12.11376 -0.320275 -0.114644 0.082088 1.02924 8.39505 11.85108 -0.004308 -0.056552 0.135886 6.48924 17.08741 13.76051 0.023793 0.012194 0.003092 0.87620 0.79401 21.24030 -0.125470 -0.166737 0.386034 1.29830 8.38081 13.39653 -0.061412 -0.077307 -0.114381 6.20344 17.09090 12.23230 -0.006497 -0.013641 -0.020905 1.05375 2.31229 20.89262 -0.249611 0.648233 0.227728 2.60892 8.21094 9.05831 -0.096233 0.054141 -0.075408 3.93378 7.51427 8.61566 -0.059229 -0.178415 0.006791 0.72640 23.99834 11.60175 0.003817 0.150249 0.082075 5.71274 14.19065 14.01497 -0.026772 -0.067215 -0.042127 -0.08774 25.01395 12.48179 0.186043 -0.137860 0.012213 6.51548 13.14049 13.17760 -0.109852 -0.018968 0.041530 5.24440 19.07503 18.04943 -0.045759 0.217957 0.333436 0.01682 21.67889 20.09304 -0.131246 0.011039 -0.089921 4.69351 20.27218 18.91920 0.209616 0.019352 -0.105217 0.52738 20.45999 19.28090 0.405482 -0.534318 0.220275 5.88806 20.12092 11.62510 0.031883 0.043568 0.002589 1.60839 5.35409 14.01178 -0.064845 -0.054445 -0.078946 5.82361 12.95668 20.29742 0.013915 -0.046814 0.034684 0.51296 14.98390 17.81468 0.011993 -0.071917 -0.005443 6.72797 21.41104 12.00592 -0.038101 -0.075639 0.020560 0.75776 4.07301 13.63470 -0.024096 -0.040737 0.027557 6.64061 13.71886 21.43222 -0.063241 0.109857 -0.111159 -0.32620 14.32822 16.64488 0.006834 -0.033759 0.057974 1.52194 20.59576 16.36900 0.038319 0.021728 0.027430 5.99430 4.85350 9.23881 0.199731 -0.177881 -0.327286 1.48183 17.81237 19.81396 0.207226 0.017415 -0.117465 4.83858 10.24926 18.30614 0.041048 -0.037384 -0.014893 0.16128 20.74690 17.08841 0.072277 0.022627 0.041042 7.34639 4.73283 8.48868 0.269629 -0.010746 -0.083597 0.12637 18.46369 19.96127 0.067016 0.080177 0.303431 6.18589 9.48218 18.30126 -0.044892 0.067738 -0.002365 6.68012 23.19815 13.78467 -0.080849 0.070842 0.063370 0.78567 2.29527 11.84890 0.341268 -0.192535 -0.123261 -0.27552 12.22799 15.23544 -0.023870 0.013562 0.006926 5.19553 23.60946 13.49963 0.025571 -0.012371 0.055907 2.28812 1.80545 12.11376 -0.320275 -0.114644 0.082088 1.21771 12.42726 14.76656 0.042363 0.059559 0.005312 -0.02532 21.12801 11.85108 -0.004308 -0.056552 0.135886 7.54380 4.35446 13.76051 0.023793 0.012194 0.003092 -0.17835 13.52696 21.24030 -0.125470 -0.166737 0.386034 6.44953 14.53162 16.87990 -0.056485 -0.095201 -0.035009 0.24374 21.11377 13.39653 -0.061412 -0.077307 -0.114381 7.25800 4.35795 12.23230 -0.006497 -0.013641 -0.020905 -0.00081 15.04525 20.89262 -0.249611 0.648233 0.227728 6.13655 13.01794 17.18012 -0.033834 0.038712 -0.041880 1.55436 20.94390 9.05831 -0.096233 0.054141 -0.075408 4.91024 17.27169 16.52081 0.023943 0.012616 -0.000719 2.87922 20.24723 8.61566 -0.059229 -0.178415 0.006791 3.53989 17.92393 17.04003 0.004883 0.038387 0.005240 6.76730 1.45769 14.01497 -0.026772 -0.067215 -0.042127 7.57004 0.40754 13.17760 -0.109852 -0.018968 0.041530 6.29896 6.34208 18.04943 -0.045759 0.217957 0.333436 1.07138 8.94593 20.09304 -0.131246 0.011039 -0.089921 5.74807 7.53922 18.91920 0.209616 0.019352 -0.105217 1.58194 7.72703 19.28090 0.405482 -0.534318 0.220275 1.56752 2.25094 17.81468 0.011993 -0.071917 -0.005443 0.72835 1.59527 16.64488 0.006834 -0.033759 0.057974 3.78402 22.98221 18.30614 0.041048 -0.037384 -0.014893 5.13133 22.21513 18.30126 -0.044892 0.067738 -0.002365 -1.33007 24.96095 15.23544 -0.023870 0.013562 0.006926 0.16315 25.16022 14.76656 0.042363 0.059559 0.005312 7.50409 1.79867 16.87990 -0.056485 -0.095201 -0.035009 7.19111 0.28498 17.18012 -0.033834 0.038712 -0.041880 5.96480 4.53873 16.52081 0.023943 0.012616 -0.000719 4.59445 5.19097 17.04003 0.004883 0.038387 0.005240 8.55350 8.06618 9.09617 0.199277 -0.062538 0.153184 4.75170 9.84291 10.42192 -0.112490 0.070219 -0.066170 5.66560 6.62975 14.21852 0.000525 0.012574 0.004852 1.80123 18.91550 11.38337 -0.022654 0.074630 -0.171273 5.70589 2.74629 19.00903 0.025978 0.005913 -0.025832 7.49895 20.79914 9.09617 0.199277 -0.062538 0.153184 -0.97055 17.39917 16.68107 0.074714 -0.024399 0.043997 3.69714 22.57586 10.42192 -0.112490 0.070219 -0.066170 2.67791 15.65352 15.21111 -0.012976 -0.008415 0.030737 4.61104 19.36270 14.21852 0.000525 0.012574 0.004852 2.85579 6.18254 11.38337 -0.022654 0.074630 -0.171273 4.65134 15.47925 19.00903 0.025978 0.005913 -0.025832 1.77883 12.56159 18.96033 -0.034277 0.053362 -0.074317 0.08401 4.66622 16.68107 0.074714 -0.024399 0.043997 3.73246 2.92057 15.21111 -0.012976 -0.008415 0.030737 0.72427 25.29454 18.96033 -0.034277 0.053362 -0.074317 1.55000 9.55057 10.29529 0.013856 0.016165 0.066168 7.75389 10.53416 11.04182 -0.120279 -0.029506 0.050287 2.84055 5.97329 15.38564 -0.005510 -0.029952 0.034776 4.68982 19.51701 10.16675 0.062565 0.132501 -0.127999 2.85217 3.62748 18.15806 0.059587 -0.073511 0.081640 0.49544 22.28352 10.29529 0.013856 0.016165 0.066168 5.90249 15.91504 15.39361 -0.000175 0.020833 0.004477 6.69933 23.26712 11.04182 -0.120279 -0.029506 0.050287 -0.30864 14.89918 14.56027 -0.005660 -0.005226 0.001499 1.78599 18.70624 15.38564 -0.005510 -0.029952 0.034776 5.74438 6.78406 10.16675 0.062565 0.132501 -0.127999 1.79762 16.36044 18.15806 0.059587 -0.073511 0.081640 4.48796 11.62773 19.96628 -0.083106 0.023852 0.024812 6.95704 3.18209 15.39361 -0.000175 0.020833 0.004477 0.74591 2.16623 14.56027 -0.005660 -0.005226 0.001499 3.43340 24.36069 19.96628 -0.083106 0.023852 0.024812 ----------------------------------------------------------------------------------- total drift: -0.149847 -0.156631 -0.045677 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.3532208865 eV energy without entropy= -1366.3532208865 energy(sigma->0) = -1366.35322089 d Force = 0.2268179E+00[ 0.195E+00, 0.258E+00] d Energy = 0.2266740E+00 0.144E-03 d Force =-0.3361080E+01[-0.295E+01,-0.378E+01] d Ewald =-0.3360066E+01-0.101E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.226674 1 .order -0.226818 -0.258157 -0.195479 (g-gl).g = 0.164E+01 g.g = 0.161E+01 gl.gl = 0.102E+01 g(Force) = 0.161E+01 g(Stress)= 0.000E+00 ortho = 0.165E-01 gamma = 1.60136 trial = 0.15793 opt step = 0.63170 (harmonic = 0.65045) maximal distance =0.06532111 next E = -1366.658188 (d E = -0.53164) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2167365E+00 (-0.2638065E+02) number of electron 1120.0000018 magnetization augmentation part 69.9335361 magnetization free energy = -0.134519184020E+04 energy without entropy= -0.134519184020E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.5850608E+00 (-0.7183712E+00) number of electron 1120.0000018 magnetization augmentation part 70.0158043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7892 0.7892 free energy = -0.134577690101E+04 energy without entropy= -0.134577690101E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3806298E-01 (-0.1997756E-01) number of electron 1120.0000018 magnetization augmentation part 69.9654293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3061 1.1641 1.4482 free energy = -0.134573883804E+04 energy without entropy= -0.134573883804E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1942490E-01 (-0.1724426E-01) number of electron 1120.0000018 magnetization augmentation part 69.9246401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 2.0713 0.9429 0.9429 free energy = -0.134571941314E+04 energy without entropy= -0.134571941314E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.2887035E-02 (-0.3394081E-02) number of electron 1120.0000018 magnetization augmentation part 69.9330421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3439 2.5204 0.9994 0.9994 0.8566 free energy = -0.134571652611E+04 energy without entropy= -0.134571652611E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1338429E-03 (-0.8075138E-03) number of electron 1120.0000018 magnetization augmentation part 69.9349015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 2.6311 0.9693 0.9693 1.0760 1.0760 free energy = -0.134571665995E+04 energy without entropy= -0.134571665995E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5022410E-04 (-0.6806688E-04) number of electron 1120.0000018 magnetization augmentation part 69.9349015 magnetization free energy = -0.134571671017E+04 energy without entropy= -0.134571671017E+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 -43.8072 2 -42.5401 3 -43.8072 4 -42.5611 5 -42.8081 6 -43.0452 7 -42.7163 8 -42.5401 9 -42.7923 10 -42.5611 11 -42.8081 12 -42.5491 13 -43.0452 14 -42.7163 15 -42.7923 16 -42.5491 17 -98.0289 18 -98.7867 19 -98.5503 20 -97.6794 21 -98.0289 22 -98.3236 23 -98.8480 24 -98.7867 25 -98.5503 26 -97.6794 27 -98.5220 28 -98.3236 29 -98.8480 30 -98.4113 31 -98.5220 32 -98.4113 33 -77.6717 34 -77.7988 35 -77.7953 36 -77.1285 37 -78.9701 38 -77.6717 39 -77.8941 40 -78.5068 41 -78.3027 42 -78.2381 43 -76.8971 44 -78.2919 45 -78.2974 46 -77.0720 47 -78.5290 48 -77.8440 49 -77.6819 50 -77.7988 51 -78.0801 52 -78.5696 53 -77.7953 54 -77.9753 55 -78.5729 56 -78.2887 57 -78.0210 58 -77.5968 59 -77.1285 60 -77.6179 61 -78.0382 62 -78.5592 63 -78.5327 64 -78.5370 65 -78.8838 66 -78.2745 67 -78.3946 68 -76.9798 69 -78.9701 70 -78.8112 71 -79.5369 72 -78.2908 73 -78.7136 74 -79.7481 75 -77.3785 76 -77.8942 77 -78.5069 78 -78.0149 79 -78.3027 80 -78.2381 81 -76.8971 82 -78.0116 83 -78.2919 84 -78.2974 85 -77.0720 86 -78.0787 87 -78.5290 88 -77.8440 89 -77.6819 90 -78.1428 91 -78.0801 92 -78.5696 93 -78.1244 94 -77.9753 95 -78.5729 96 -78.0887 97 -78.2887 98 -78.0210 99 -77.5968 100 -78.0213 101 -77.6179 102 -78.0382 103 -77.7014 104 -78.5592 105 -78.7739 106 -78.5760 107 -79.1141 108 -78.5327 109 -78.5370 110 -78.8838 111 -78.6336 112 -78.2745 113 -78.3946 114 -76.9798 115 -78.2887 116 -78.8112 117 -79.5369 118 -78.9199 119 -78.2908 120 -78.7136 121 -79.7481 122 -78.6049 123 -77.3785 124 -78.6494 125 -78.0149 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203 -43.7424 204 -42.1342 205 -41.7337 206 -42.1905 207 -42.8927 208 -41.8909 209 -41.0615 210 -42.1464 211 -41.4781 212 -42.2781 213 -42.2490 214 -42.6929 215 -41.5317 216 -43.2651 217 -42.5337 218 -42.3404 219 -41.6439 220 -42.1656 221 -41.5269 222 -41.8885 223 -42.6924 224 -42.3902 225 -42.1341 226 -41.8909 227 -42.1464 228 -42.2781 229 -39.3579 230 -38.5504 231 -38.5637 232 -38.4711 233 -38.7351 234 -39.3579 235 -38.9385 236 -38.5504 237 -38.6837 238 -38.5637 239 -38.4711 240 -38.7351 241 -38.7227 242 -38.9385 243 -38.6837 244 -38.7227 245 -96.5239 246 -96.3338 247 -96.7099 248 -96.8507 249 -96.7115 250 -96.5239 251 -97.4313 252 -96.3338 253 -96.8969 254 -96.7099 255 -96.8507 256 -96.7115 257 -96.2049 258 -97.4312 259 -96.8969 260 -96.2049 E-fermi : -3.2151 XC(G=0): -4.1957 alpha+bet : -3.4415 Fermi energy: -3.2151333429 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0567 2.00000 2 -32.0567 2.00000 3 -31.6555 2.00000 4 -31.6555 2.00000 5 -31.4619 2.00000 6 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20.16054 -0.363774 -0.159595 -0.293001 5.34583 9.57227 17.79361 -0.022840 0.078086 0.177870 5.90073 23.62191 14.19092 -0.089526 0.016362 -0.055806 1.53596 1.81753 11.45912 0.189054 0.022005 0.160613 0.50284 11.75989 14.88633 0.080600 -0.044861 -0.011069 -0.15710 20.56596 12.67584 0.099961 0.176705 -0.101930 7.64461 4.91682 12.94972 0.037563 0.009417 -0.099854 -0.01537 14.14801 20.50165 -0.251105 0.280357 0.150032 6.51178 13.83698 17.57734 0.119494 -0.027163 0.051437 1.90635 20.15429 8.57631 -0.059022 -0.007573 0.101065 4.52090 17.98648 17.09239 0.000351 -0.057220 -0.014457 1.74370 24.09146 16.66910 0.089560 0.046395 -0.046324 6.57462 23.87746 16.98720 0.090818 0.012759 -0.221968 -0.76285 23.34107 17.71114 -0.224400 0.014882 0.068720 6.90279 22.33489 18.83701 0.181443 -0.042723 0.024804 4.17106 0.14088 14.79201 0.009328 -0.045418 -0.129021 3.99455 24.78146 16.07796 0.048627 -0.099104 -0.061313 7.39000 24.70669 19.11269 0.182248 -0.105268 0.043982 4.55438 0.92399 17.04507 -0.008386 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2.58072 7.86394 16.37301 0.043865 -0.005340 0.001462 4.94119 17.58358 9.22366 0.047089 0.062521 -0.158812 2.55121 5.08774 19.81495 0.001171 0.375647 -0.044314 1.21734 8.01303 17.08969 0.102372 0.022987 0.036037 6.30482 17.46243 8.47550 -0.143108 -0.222290 0.064929 1.17543 5.72382 20.01026 0.497004 0.159444 0.275731 8.81729 0.39923 10.45562 -0.092955 -0.026446 0.017863 7.73536 10.46755 13.78447 0.035386 -0.001969 -0.002165 -0.27591 15.03429 11.85032 0.175455 -0.093873 0.052325 7.30130 0.32981 10.82990 0.116500 0.051274 -0.076497 6.24975 10.87479 13.49943 0.060448 -0.024185 0.081979 1.22560 14.52082 12.12618 -0.487222 -0.044584 -0.026415 1.03440 8.39898 11.84808 -0.031259 -0.103040 0.216610 6.49133 17.08847 13.75925 0.027136 0.026451 0.022322 0.86515 0.82227 21.25108 -0.051536 -0.176210 0.014580 1.29842 8.38185 13.39443 -0.069500 -0.091729 -0.099910 6.20739 17.09298 12.23241 0.009333 0.049392 0.067645 0.99954 2.31839 20.89889 -0.175349 0.322360 -0.199591 2.60167 8.21663 9.04240 0.025797 -0.033508 -0.097371 3.93376 7.49457 8.61851 -0.071654 -0.112080 0.049105 0.72400 23.99642 11.59466 -0.015854 0.169491 0.103344 5.71434 14.18894 14.01690 -0.042140 -0.050902 -0.042245 -0.08731 25.00317 12.48626 -0.032198 -0.092577 0.071694 6.51226 13.13600 13.18296 -0.030873 -0.052949 0.020180 5.23606 19.07129 18.06683 -0.007214 0.286046 0.357246 0.00932 21.68091 20.08672 -0.048350 0.382630 0.160131 4.69107 20.28745 18.91551 0.270935 -0.003372 -0.117446 0.52503 20.43431 19.32108 -0.187974 -0.276571 0.372973 5.88873 20.12469 11.62337 0.040038 0.045104 0.018030 1.60945 5.35236 14.01313 -0.065134 -0.040584 -0.091476 5.82935 12.93681 20.30662 0.022761 0.051228 -0.013705 0.51392 14.98419 17.81411 -0.031770 -0.146026 -0.020423 6.72614 21.41366 12.00514 -0.040609 -0.100849 0.035627 0.75578 4.07293 13.63793 -0.000748 0.064450 -0.015716 6.63874 13.73256 21.42649 -0.089750 0.119452 -0.213900 -0.32755 14.32403 16.64457 -0.006011 -0.022567 0.041487 1.52616 20.59689 16.37301 0.043865 -0.005340 0.001462 5.99575 4.85063 9.22366 0.047089 0.062521 -0.158812 1.49665 17.82069 19.81495 0.001171 0.375647 -0.044314 4.83672 10.25404 18.30967 0.065484 -0.053149 0.002580 0.16278 20.74598 17.08969 0.102372 0.022987 0.036037 7.35938 4.72947 8.47550 -0.143108 -0.222290 0.064929 0.12088 18.45677 20.01026 0.497004 0.159444 0.275731 6.18784 9.48539 18.30608 -0.016559 0.093347 0.036608 6.68080 23.20050 13.78447 0.035386 -0.001969 -0.002165 0.77865 2.30133 11.85032 0.175455 -0.093873 0.052325 -0.27645 12.22672 15.23586 -0.052991 0.040779 0.011426 5.19519 23.60775 13.49943 0.060448 -0.024185 0.081979 2.28016 1.78787 12.12618 -0.487222 -0.044584 -0.026415 1.21776 12.42804 14.76786 -0.029445 0.009184 0.013907 -0.02016 21.13193 11.84808 -0.031259 -0.103040 0.216610 7.54589 4.35551 13.75925 0.027136 0.026451 0.022322 -0.18941 13.55522 21.25108 -0.051536 -0.176210 0.014580 6.44487 14.52899 16.87409 -0.044799 -0.075139 -0.037821 0.24386 21.11481 13.39443 -0.069500 -0.091729 -0.099910 7.26195 4.36003 12.23241 0.009333 0.049392 0.067645 -0.05502 15.05134 20.89889 -0.175349 0.322360 -0.199591 6.13210 13.01625 17.17417 -0.002799 0.120965 0.013795 1.54711 20.94958 9.04240 0.025797 -0.033508 -0.097371 4.91136 17.27230 16.52152 0.009998 0.071377 0.034909 2.87920 20.22752 8.61851 -0.071654 -0.112080 0.049105 3.54150 17.92661 17.03897 0.050159 0.052041 0.008810 6.76890 1.45598 14.01690 -0.042140 -0.050902 -0.042245 7.56682 0.40304 13.18296 -0.030873 -0.052949 0.020180 6.29062 6.33833 18.06683 -0.007214 0.286046 0.357246 1.06388 8.94795 20.08672 -0.048350 0.382630 0.160131 5.74563 7.55450 18.91551 0.270935 -0.003372 -0.117446 1.57959 7.70136 19.32108 -0.187974 -0.276571 0.372973 1.56848 2.25123 17.81411 -0.031770 -0.146026 -0.020423 0.72701 1.59108 16.64457 -0.006011 -0.022567 0.041487 3.78216 22.98700 18.30967 0.065484 -0.053149 0.002580 5.13328 22.21834 18.30608 -0.016559 0.093347 0.036608 -1.33101 24.95968 15.23586 -0.052991 0.040779 0.011426 0.16320 25.16100 14.76786 -0.029445 0.009184 0.013907 7.49943 1.79604 16.87409 -0.044799 -0.075139 -0.037821 7.18666 0.28329 17.17417 -0.002799 0.120965 0.013795 5.96592 4.53935 16.52152 0.009998 0.071377 0.034909 4.59606 5.19365 17.03897 0.050159 0.052041 0.008810 8.58410 8.06363 9.12191 0.146029 -0.067748 0.131476 4.73335 9.85269 10.41607 -0.087279 0.046704 -0.058526 5.66535 6.63323 14.21959 0.006349 -0.000793 0.004853 1.79283 18.93293 11.36713 0.017160 0.035460 -0.138179 5.72585 2.75869 19.00792 -0.067492 -0.079335 -0.072763 7.52954 20.79658 9.12191 0.146029 -0.067748 0.131476 -0.96902 17.39706 16.69623 0.111114 -0.016848 -0.020432 3.67879 22.58565 10.41607 -0.087279 0.046704 -0.058526 2.67750 15.65346 15.21523 -0.018043 0.001087 0.007890 4.61079 19.36618 14.21959 0.006349 -0.000793 0.004853 2.84739 6.19998 11.36713 0.017160 0.035460 -0.138179 4.67129 15.49165 19.00792 -0.067492 -0.079335 -0.072763 1.78090 12.55795 18.93025 -0.048914 0.088375 -0.000031 0.08554 4.66411 16.69623 0.111114 -0.016848 -0.020432 3.73206 2.92050 15.21523 -0.018043 0.001087 0.007890 0.72634 25.29091 18.93025 -0.048914 0.088375 -0.000031 1.54325 9.55088 10.31563 0.040116 0.023098 -0.015466 7.73647 10.52732 11.04392 -0.105075 -0.019769 0.039027 2.84279 5.97080 15.38784 -0.015368 -0.027858 0.059774 4.69842 19.52982 10.14365 0.062706 0.141889 -0.113200 2.86495 3.60712 18.16264 0.037229 -0.037958 0.104144 0.48869 22.28384 10.31563 0.040116 0.023098 -0.015466 5.90188 15.91560 15.38994 0.001159 0.026600 0.018111 6.68191 23.26027 11.04392 -0.105075 -0.019769 0.039027 -0.30745 14.89796 14.55320 -0.017253 -0.004205 0.044254 1.78823 18.70376 15.38784 -0.015368 -0.027858 0.059774 5.75298 6.79686 10.14365 0.062706 0.141889 -0.113200 1.81039 16.34007 18.16264 0.037229 -0.037958 0.104144 4.46621 11.64205 19.97270 -0.038226 -0.006700 0.027090 6.95644 3.18265 15.38994 0.001159 0.026600 0.018111 0.74711 2.16501 14.55320 -0.017253 -0.004205 0.044254 3.41165 24.37501 19.97270 -0.038226 -0.006700 0.027090 ----------------------------------------------------------------------------------- total drift: 0.107742 -0.026643 0.095915 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.6424589369 eV energy without entropy= -1366.6424589368 energy(sigma->0) = -1366.64245894 d Force = 0.2861160E+00[-0.142E-01, 0.586E+00] d Energy = 0.2892381E+00-0.312E-02 d Force =-0.5242252E+01[-0.165E+01,-0.884E+01] d Ewald =-0.5198033E+01-0.442E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1242605E+00 (-0.3740273E+01) number of electron 1119.9999989 magnetization augmentation part 69.9585172 magnetization free energy = -0.134584092050E+04 energy without entropy= -0.134584092050E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.8365487E-01 (-0.9659612E-01) number of electron 1119.9999989 magnetization augmentation part 69.9645936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9580 0.9580 free energy = -0.134592457537E+04 energy without entropy= -0.134592457537E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.6027568E-02 (-0.2625836E-02) number of electron 1119.9999989 magnetization augmentation part 69.9559286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 1.0782 1.5687 free energy = -0.134591854780E+04 energy without entropy= -0.134591854780E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2254234E-02 (-0.1427623E-02) number of electron 1119.9999989 magnetization augmentation part 69.9540997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3172 1.9783 0.9867 0.9867 free energy = -0.134591629357E+04 energy without entropy= -0.134591629357E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.1202316E-03 (-0.2752786E-03) number of electron 1119.9999989 magnetization augmentation part 69.9546956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 2.3721 1.0491 1.0491 0.8401 free energy = -0.134591617333E+04 energy without entropy= -0.134591617333E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7636524E-04 (-0.7082745E-04) number of electron 1119.9999989 magnetization augmentation part 69.9546956 magnetization free energy = -0.134591624970E+04 energy without entropy= -0.134591624970E+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 -43.7682 2 -42.5524 3 -43.7682 4 -42.5503 5 -42.8046 6 -43.0555 7 -42.7193 8 -42.5524 9 -42.7988 10 -42.5503 11 -42.8046 12 -42.5502 13 -43.0555 14 -42.7193 15 -42.7988 16 -42.5502 17 -98.0267 18 -98.7723 19 -98.5621 20 -97.7171 21 -98.0267 22 -98.3144 23 -98.8168 24 -98.7723 25 -98.5621 26 -97.7171 27 -98.5340 28 -98.3144 29 -98.8168 30 -98.4106 31 -98.5340 32 -98.4106 33 -77.6579 34 -77.8003 35 -77.7839 36 -77.1318 37 -78.9530 38 -77.6579 39 -77.8759 40 -78.4522 41 -78.2796 42 -78.2342 43 -77.0314 44 -78.2723 45 -78.2906 46 -77.0587 47 -78.5149 48 -77.8432 49 -77.6980 50 -77.8003 51 -78.0591 52 -78.5034 53 -77.7839 54 -77.9706 55 -78.5147 56 -78.2871 57 -78.0798 58 -77.5737 59 -77.1318 60 -77.6227 61 -78.0972 62 -78.5561 63 -78.5371 64 -78.5381 65 -78.8908 66 -78.2570 67 -78.3918 68 -77.0514 69 -78.9530 70 -78.8006 71 -79.5049 72 -78.3003 73 -78.7065 74 -79.7430 75 -77.3949 76 -77.8759 77 -78.4522 78 -78.0015 79 -78.2796 80 -78.2342 81 -77.0314 82 -78.0191 83 -78.2723 84 -78.2906 85 -77.0587 86 -78.0738 87 -78.5149 88 -77.8432 89 -77.6980 90 -78.1646 91 -78.0591 92 -78.5034 93 -78.1308 94 -77.9706 95 -78.5147 96 -78.0790 97 -78.2871 98 -78.0798 99 -77.5737 100 -78.0454 101 -77.6227 102 -78.0972 103 -77.7147 104 -78.5561 105 -78.7601 106 -78.5891 107 -79.1090 108 -78.5371 109 -78.5381 110 -78.8908 111 -78.6369 112 -78.2570 113 -78.3918 114 -77.0514 115 -78.3058 116 -78.8006 117 -79.5049 118 -78.9166 119 -78.3003 120 -78.7065 121 -79.7430 122 -78.5899 123 -77.3949 124 -78.6212 125 -78.0015 126 -78.0191 127 -78.0738 128 -78.1646 129 -78.1308 130 -78.0790 131 -78.0454 132 -77.7147 133 -78.7601 134 -78.5891 135 -79.1090 136 -78.6369 137 -78.3058 138 -78.9166 139 -78.5899 140 -78.6212 141 -42.7250 142 -42.3163 143 -41.7466 144 -42.5699 145 -41.8054 146 -41.6729 147 -41.3425 148 -41.7452 149 -42.0281 150 -43.0433 151 -41.6803 152 -41.9127 153 -40.8757 154 -41.9288 155 -41.7266 156 -40.7421 157 -42.7250 158 -42.5077 159 -43.0881 160 -42.3163 161 -42.2484 162 -42.8305 163 -41.4061 164 -42.1677 165 -43.6740 166 -41.7680 167 -42.1837 168 -42.8308 169 -41.0935 170 -41.4904 171 -41.7466 172 -42.2489 173 -42.5699 174 -42.6885 175 -41.6153 176 -43.1721 177 -42.5825 178 -42.3037 179 -41.8054 180 -41.6729 181 -41.3425 182 -41.6565 183 -41.7452 184 -42.0281 185 -43.0433 186 -42.1886 187 -41.6803 188 -41.9127 189 -40.8757 190 -41.5697 191 -41.9288 192 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-0.032704 -0.130818 3.99520 24.78066 16.07763 0.017844 -0.067351 -0.064028 7.39239 24.70403 19.11407 0.161466 -0.047395 0.071080 4.55483 0.92359 17.04310 -0.006117 -0.036843 -0.031634 6.66622 0.71778 13.37187 -0.027683 -0.024903 -0.001996 6.56836 7.08538 18.69213 -0.016812 -0.086152 0.021801 0.76071 8.21346 19.53930 0.218770 -0.142105 -0.021016 0.90895 1.50565 17.61391 -0.007076 0.073459 -0.035999 4.29137 22.30738 17.79848 0.002991 0.007802 0.064782 -0.55135 24.49218 14.88597 0.022710 -0.000686 0.014369 7.56611 1.10376 17.57673 0.117893 -0.036833 0.029886 5.57638 5.25419 17.09263 -0.008541 -0.041112 -0.006313 7.76153 13.12662 10.45891 -0.058195 -0.071256 0.009348 6.24409 13.06461 10.82616 -0.003491 -0.091893 -0.042134 1.77756 11.26488 11.59352 -0.041317 0.020031 -0.014711 0.96700 12.26544 12.48864 -0.046328 -0.096803 0.071387 6.94400 7.39356 11.62300 -0.006640 0.028803 -0.028671 0.55446 18.08423 14.01247 0.008952 -0.002867 -0.013850 6.88614 0.19774 20.30957 0.029863 0.085510 -0.013244 7.77959 8.68036 12.00532 -0.030431 -0.027322 0.013614 -0.29946 16.80664 13.63883 0.003894 0.051346 -0.009849 7.69157 1.00571 21.42194 -0.052049 0.112514 0.018835 2.58268 7.86426 16.37439 0.034158 0.001198 0.004546 4.94226 17.58337 9.21659 -0.026474 0.163705 -0.081459 2.55625 5.09513 19.81475 -0.004738 0.348169 -0.088808 1.21910 8.01300 17.09056 0.066780 -0.003760 0.047372 6.30748 17.45858 8.47182 -0.125574 -0.183341 0.067509 1.17963 5.72342 20.03022 0.283997 0.109822 0.190894 8.81609 0.39367 10.45891 -0.058195 -0.071256 0.009348 7.73602 10.46832 13.78438 0.033188 -0.004758 -0.004474 -0.27615 15.03520 11.85144 0.077624 -0.036022 0.116745 7.29865 0.33166 10.82616 -0.003491 -0.091893 -0.042134 6.25037 10.87392 13.50036 -0.000631 -0.029272 0.015791 1.21696 14.51432 12.13007 -0.325573 -0.028097 0.113083 1.03576 8.39905 11.84971 -0.014060 -0.016976 0.107848 6.49237 17.08915 13.75910 0.035524 0.053385 -0.005722 0.86077 0.82969 21.25491 0.008491 -0.084713 -0.180246 1.29761 8.38109 13.39251 -0.029024 -0.031321 -0.017016 6.20884 17.09429 12.23326 -0.019948 0.008013 0.026127 0.97904 2.32438 20.89858 -0.120009 0.170515 -0.317844 2.59953 8.21814 9.03582 0.045521 -0.011754 -0.075237 3.93287 7.48652 8.62008 -0.062567 -0.086598 0.061985 0.72300 23.99783 11.59352 -0.041317 0.020031 -0.014711 5.71437 14.18774 14.01703 -0.036550 -0.008035 -0.014662 -0.08756 24.99839 12.48864 -0.046328 -0.096803 0.071387 6.51079 13.13383 13.18502 0.004188 -0.064358 0.013147 5.23315 19.07350 18.07708 -0.071886 0.086854 0.188866 0.00620 21.68625 20.08653 -0.164402 0.106579 -0.059819 4.69355 20.29258 18.91283 0.120191 0.070842 -0.084688 0.52195 20.42224 19.33924 -0.200340 -0.288862 0.360522 5.88944 20.12651 11.62300 -0.006640 0.028803 -0.028671 1.60902 5.35127 14.01247 0.008952 -0.002867 -0.013850 5.83158 12.93070 20.30957 0.029863 0.085510 -0.013244 0.51386 14.98251 17.81366 -0.005735 -0.112364 -0.019323 6.72503 21.41332 12.00532 -0.030431 -0.027322 0.013614 0.75510 4.07369 13.63883 0.003894 0.051346 -0.009849 6.63701 13.73866 21.42194 -0.052049 0.112514 0.018835 -0.32808 14.32234 16.64497 -0.019652 -0.005450 -0.038155 1.52812 20.59721 16.37439 0.034158 0.001198 0.004546 5.99681 4.85042 9.21659 -0.026474 0.163705 -0.081459 1.50169 17.82809 19.81475 -0.004738 0.348169 -0.088808 4.83688 10.25501 18.31090 0.017358 0.015102 0.063755 0.16454 20.74595 17.09056 0.066780 -0.003760 0.047372 7.36204 4.72562 8.47182 -0.125574 -0.183341 0.067509 0.12507 18.45637 20.03022 0.283997 0.109822 0.190894 6.18830 9.48761 18.30816 0.009252 0.099534 0.068323 6.68146 23.20128 13.78438 0.033188 -0.004758 -0.004474 0.77841 2.30224 11.85144 0.077624 -0.036022 0.116745 -0.27741 12.22679 15.23614 0.007711 0.002933 -0.018732 5.19581 23.60687 13.50036 -0.000631 -0.029272 0.015791 2.27152 1.78136 12.13007 -0.325573 -0.028097 0.113083 1.21742 12.42842 14.76847 -0.032181 0.005897 0.014006 -0.01879 21.13200 11.84971 -0.014060 -0.016976 0.107848 7.54693 4.35619 13.75910 0.035524 0.053385 -0.005722 -0.19378 13.56265 21.25491 0.008491 -0.084713 -0.180246 6.44274 14.52719 16.87166 -0.029038 -0.064911 -0.015914 0.24305 21.11404 13.39251 -0.029024 -0.031321 -0.017016 7.26340 4.36133 12.23326 -0.019948 0.008013 0.026127 -0.07552 15.05734 20.89858 -0.120009 0.170515 -0.317844 6.13056 13.01715 17.17232 -0.001524 0.109264 0.025193 1.54497 20.95110 9.03582 0.045521 -0.011754 -0.075237 4.91186 17.27338 16.52218 0.014131 0.054706 0.021565 2.87832 20.21948 8.62008 -0.062567 -0.086598 0.061985 3.54266 17.92815 17.03873 0.042658 0.046657 0.001048 6.76893 1.45478 14.01703 -0.036550 -0.008035 -0.014662 7.56535 0.40087 13.18502 0.004188 -0.064358 0.013147 6.28771 6.34055 18.07708 -0.071886 0.086854 0.188866 1.06075 8.95330 20.08653 -0.164402 0.106579 -0.059819 5.74810 7.55963 18.91283 0.120191 0.070842 -0.084688 1.57651 7.68929 19.33924 -0.200340 -0.288862 0.360522 1.56841 2.24955 17.81366 -0.005735 -0.112364 -0.019323 0.72648 1.58938 16.64497 -0.019652 -0.005450 -0.038155 3.78233 22.98797 18.31090 0.017358 0.015102 0.063755 5.13374 22.22057 18.30816 0.009252 0.099534 0.068323 -1.33197 24.95974 15.23614 0.007711 0.002933 -0.018732 0.16286 25.16138 14.76847 -0.032181 0.005897 0.014006 7.49730 1.79423 16.87166 -0.029038 -0.064911 -0.015914 7.18511 0.28420 17.17232 -0.001524 0.109264 0.025193 5.96642 4.54043 16.52218 0.014131 0.054706 0.021565 4.59722 5.19519 17.03873 0.042658 0.046657 0.001048 8.59625 8.06194 9.13224 0.128086 -0.065476 0.115621 4.72607 9.85658 10.41337 -0.076889 0.041811 -0.055628 5.66534 6.63440 14.22002 0.008700 0.002145 0.011867 1.79019 18.93927 11.35994 0.030681 0.022238 -0.135972 5.73179 2.76193 19.00665 -0.077933 -0.087619 -0.079424 7.54169 20.79489 9.13224 0.128086 -0.065476 0.115621 -0.96715 17.39614 16.70112 0.109621 -0.012881 -0.037260 3.67151 22.58953 10.41337 -0.076889 0.041811 -0.055628 2.67714 15.65345 15.21672 -0.021271 -0.001697 0.007965 4.61078 19.36735 14.22002 0.008700 0.002145 0.011867 2.84475 6.20632 11.35994 0.030681 0.022238 -0.135972 4.67723 15.49488 19.00665 -0.077933 -0.087619 -0.079424 1.78100 12.55780 18.92006 -0.051114 0.096148 0.023272 0.08741 4.66319 16.70112 0.109621 -0.012881 -0.037260 3.73170 2.92049 15.21672 -0.021271 -0.001697 0.007965 0.72644 25.29075 18.92006 -0.051114 0.096148 0.023272 1.54145 9.55127 10.32234 0.051238 0.021636 -0.057118 7.72928 10.52476 11.04511 -0.094955 -0.014688 0.032541 2.84336 5.96962 15.38932 -0.011474 -0.023927 0.066896 4.70210 19.53589 10.13445 0.056357 0.142452 -0.100573 2.86973 3.59976 18.16546 0.030874 -0.022277 0.113373 0.48689 22.28423 10.32234 0.051238 0.021636 -0.057118 5.90169 15.91612 15.38892 0.003022 0.026756 0.017552 6.67473 23.25771 11.04511 -0.094955 -0.014688 0.032541 -0.30725 14.89750 14.55134 -0.019838 -0.003578 0.058063 1.78881 18.70258 15.38932 -0.011474 -0.023927 0.066896 5.75666 6.80293 10.13445 0.056357 0.142452 -0.100573 1.81517 16.33271 18.16546 0.030874 -0.022277 0.113373 4.45837 11.64682 19.97521 -0.017633 -0.009955 0.031303 6.95625 3.18316 15.38892 0.003022 0.026756 0.017552 0.74730 2.16455 14.55134 -0.019838 -0.003578 0.058063 3.40381 24.37978 19.97521 -0.017633 -0.009955 0.031303 ----------------------------------------------------------------------------------- total drift: 0.037536 -0.105308 0.070050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.8336999080 eV energy without entropy= -1366.8336999080 energy(sigma->0) = -1366.83369991 d Force = 0.1901831E+00[ 0.135E+00, 0.245E+00] d Energy = 0.1912410E+00-0.106E-02 d Force =-0.2740684E+02[-0.270E+02,-0.278E+02] d Ewald =-0.2740715E+02 0.309E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.191241 1 .order -0.190183 -0.245422 -0.134944 (g-gl).g = 0.102E+01 g.g = 0.990E+00 gl.gl = 0.161E+01 g(Force) = 0.990E+00 g(Stress)= 0.000E+00 ortho =-0.300E-01 gamma = 0.63534 trial = 0.25268 opt step = 0.52823 (harmonic = 0.56132) maximal distance =0.04172975 next E = -1366.908649 (d E = -0.26619) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7147546E-02 (-0.4443816E+01) number of electron 1119.9999926 magnetization augmentation part 69.9736553 magnetization free energy = -0.134592332088E+04 energy without entropy= -0.134592332088E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.9890844E-01 (-0.1145764E+00) number of electron 1119.9999926 magnetization augmentation part 69.9819664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9662 0.9662 free energy = -0.134602222932E+04 energy without entropy= -0.134602222932E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.7239303E-02 (-0.3099113E-02) number of electron 1119.9999926 magnetization augmentation part 69.9718370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 1.0672 1.6047 free energy = -0.134601499002E+04 energy without entropy= -0.134601499002E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2816588E-02 (-0.1678371E-02) number of electron 1119.9999926 magnetization augmentation part 69.9693494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3116 1.9923 0.9713 0.9713 free energy = -0.134601217343E+04 energy without entropy= -0.134601217343E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1973393E-03 (-0.3226132E-03) number of electron 1119.9999926 magnetization augmentation part 69.9701520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 2.3700 1.0343 1.0343 0.8452 free energy = -0.134601197609E+04 energy without entropy= -0.134601197609E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3195122E-04 (-0.8232069E-04) number of electron 1119.9999926 magnetization augmentation part 69.9701520 magnetization free energy = -0.134601200804E+04 energy without entropy= -0.134601200804E+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 -43.7178 2 -42.5687 3 -43.7178 4 -42.5417 5 -42.7920 6 -43.0690 7 -42.7197 8 -42.5687 9 -42.8074 10 -42.5417 11 -42.7920 12 -42.5532 13 -43.0690 14 -42.7197 15 -42.8074 16 -42.5532 17 -98.0176 18 -98.7592 19 -98.5699 20 -97.7583 21 -98.0176 22 -98.3052 23 -98.7819 24 -98.7592 25 -98.5699 26 -97.7583 27 -98.5510 28 -98.3053 29 -98.7819 30 -98.4117 31 -98.5510 32 -98.4117 33 -77.6324 34 -77.7984 35 -77.7618 36 -77.1299 37 -78.9289 38 -77.6324 39 -77.8570 40 -78.3913 41 -78.2555 42 -78.2232 43 -77.1818 44 -78.2556 45 -78.2742 46 -77.0459 47 -78.5037 48 -77.8357 49 -77.7197 50 -77.7984 51 -78.0369 52 -78.4332 53 -77.7618 54 -77.9667 55 -78.4487 56 -78.2863 57 -78.1448 58 -77.5441 59 -77.1299 60 -77.6288 61 -78.1578 62 -78.5499 63 -78.5419 64 -78.5423 65 -78.9020 66 -78.2424 67 -78.3808 68 -77.1332 69 -78.9289 70 -78.7887 71 -79.4661 72 -78.3117 73 -78.6989 74 -79.7416 75 -77.4088 76 -77.8570 77 -78.3913 78 -77.9906 79 -78.2555 80 -78.2232 81 -77.1818 82 -78.0328 83 -78.2556 84 -78.2742 85 -77.0459 86 -78.0720 87 -78.5037 88 -77.8357 89 -77.7197 90 -78.1914 91 -78.0369 92 -78.4332 93 -78.1382 94 -77.9667 95 -78.4487 96 -78.0699 97 -78.2863 98 -78.1448 99 -77.5441 100 -78.0764 101 -77.6288 102 -78.1578 103 -77.7322 104 -78.5499 105 -78.7428 106 -78.6039 107 -79.1067 108 -78.5419 109 -78.5423 110 -78.9020 111 -78.6433 112 -78.2424 113 -78.3808 114 -77.1332 115 -78.3284 116 -78.7887 117 -79.4661 118 -78.9144 119 -78.3117 120 -78.6989 121 -79.7416 122 -78.5751 123 -77.4088 124 -78.5928 125 -77.9906 126 -78.0328 127 -78.0720 128 -78.1914 129 -78.1382 130 -78.0699 131 -78.0764 132 -77.7322 133 -78.7428 134 -78.6039 135 -79.1067 136 -78.6433 137 -78.3284 138 -78.9144 139 -78.5751 140 -78.5928 141 -42.7172 142 -42.3576 143 -41.8034 144 -42.5632 145 -41.8320 146 -41.7128 147 -41.3359 148 -41.7641 149 -42.0288 150 -43.1210 151 -41.6657 152 -41.9494 153 -40.9507 154 -41.9243 155 -41.7241 156 -40.8730 157 -42.7172 158 -42.4956 159 -43.0922 160 -42.3576 161 -42.2597 162 -42.8573 163 -41.4625 164 -42.1454 165 -43.6065 166 -41.8079 167 -42.1769 168 -42.7633 169 -41.1223 170 -41.4989 171 -41.8034 172 -42.2469 173 -42.5632 174 -42.6808 175 -41.7129 176 -43.0804 177 -42.6340 178 -42.2648 179 -41.8320 180 -41.7128 181 -41.3359 182 -41.6737 183 -41.7641 184 -42.0288 185 -43.1210 186 -42.2169 187 -41.6657 188 -41.9494 189 -40.9507 190 -41.6207 191 -41.9243 192 -41.7241 193 -40.8730 194 -41.9629 195 -42.4956 196 -43.0922 197 -42.6459 198 -42.2597 199 -42.8573 200 -42.3868 201 -41.4625 202 -42.1454 203 -43.6065 204 -42.0951 205 -41.8079 206 -42.1769 207 -42.7633 208 -41.8666 209 -41.1223 210 -42.1176 211 -41.4989 212 -42.2398 213 -42.2469 214 -42.6808 215 -41.7129 216 -43.0804 217 -42.6340 218 -42.2648 219 -41.6737 220 -42.2169 221 -41.6207 222 -41.9629 223 -42.6459 224 -42.3868 225 -42.0951 226 -41.8666 227 -42.1176 228 -42.2398 229 -39.3420 230 -38.5356 231 -38.5504 232 -38.4867 233 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1.10346 17.57607 0.115538 -0.047048 0.002001 5.57740 5.25491 17.09289 -0.013922 -0.023534 0.006221 7.76022 13.12056 10.46249 -0.021561 -0.119167 -0.000080 6.24120 13.06663 10.82207 -0.141027 -0.249896 -0.004727 1.77646 11.26642 11.59227 -0.069582 -0.150973 -0.149804 0.96673 12.26022 12.49125 -0.057743 -0.102369 0.068741 6.94477 7.39555 11.62260 -0.059456 0.010268 -0.081935 0.55399 18.08305 14.01176 0.091510 0.039549 0.073143 6.88856 0.19108 20.31279 0.038976 0.125172 -0.012419 7.77838 8.67999 12.00550 -0.019712 0.054704 -0.011209 -0.30020 16.80747 13.63981 0.008840 0.036876 -0.004107 7.68968 1.01236 21.41698 -0.012103 0.109738 0.275543 2.58483 7.86460 16.37589 0.023560 0.008836 0.007978 4.94342 17.58314 9.20889 -0.108981 0.275692 0.001697 2.56174 5.10320 19.81453 -0.011108 0.330437 -0.131072 1.22102 8.01296 17.09151 0.027584 -0.032678 0.058990 6.31038 17.45438 8.46782 -0.107905 -0.142253 0.069667 1.18421 5.72298 20.05199 0.104654 0.066047 0.122709 8.81478 0.38760 10.46249 -0.021561 -0.119167 -0.000080 7.73674 10.46916 13.78428 0.030706 -0.007588 -0.007889 -0.27642 15.03619 11.85266 -0.029940 0.028626 0.185083 7.29576 0.33367 10.82207 -0.141027 -0.249896 -0.004727 6.25105 10.87297 13.50138 -0.068374 -0.034666 -0.058250 1.20754 14.50723 12.13430 -0.141319 -0.012272 0.272087 1.03725 8.39913 11.85148 0.005874 0.080879 -0.017471 6.49350 17.08989 13.75893 0.044466 0.082155 -0.036791 0.85600 0.83779 21.25909 0.082448 0.009490 -0.393612 1.29673 8.38025 13.39041 0.015061 0.035714 0.074561 6.21043 17.09571 12.23420 -0.052833 -0.038903 -0.021092 0.95667 2.33092 20.89824 -0.044195 -0.013051 -0.457636 2.59719 8.21980 9.02865 0.069757 0.005528 -0.056287 3.93191 7.47775 8.62179 -0.055213 -0.058563 0.075176 0.72190 23.99937 11.59227 -0.069582 -0.150973 -0.149804 5.71441 14.18643 14.01719 -0.030654 0.038417 0.014567 -0.08783 24.99318 12.49125 -0.057743 -0.102369 0.068741 6.50919 13.13146 13.18726 0.041426 -0.076643 0.004656 5.22997 19.07592 18.08826 -0.150142 -0.146721 -0.008137 0.00278 21.69209 20.08632 -0.282592 -0.181368 -0.284926 4.69625 20.29818 18.90991 -0.039224 0.152266 -0.052578 0.51858 20.40908 19.35904 -0.228452 -0.290638 0.348014 5.89022 20.12850 11.62260 -0.059456 0.010268 -0.081935 1.60854 5.35009 14.01176 0.091510 0.039549 0.073143 5.83400 12.92404 20.31279 0.038976 0.125172 -0.012419 0.51379 14.98068 17.81318 0.021846 -0.075421 -0.017997 6.72382 21.41294 12.00550 -0.019712 0.054704 -0.011209 0.75436 4.07452 13.63981 0.008840 0.036876 -0.004107 6.63513 13.74532 21.41698 -0.012103 0.109738 0.275543 -0.32866 14.32049 16.64540 -0.034739 0.012876 -0.126783 1.53027 20.59756 16.37589 0.023560 0.008836 0.007978 5.99797 4.85019 9.20889 -0.108981 0.275692 0.001697 1.50718 17.83615 19.81453 -0.011108 0.330437 -0.131072 4.83707 10.25608 18.31224 -0.036161 0.090669 0.130201 0.16646 20.74592 17.09151 0.027584 -0.032678 0.058990 7.36494 4.72143 8.46782 -0.107905 -0.142253 0.069667 0.12965 18.45594 20.05199 0.104654 0.066047 0.122709 6.18880 9.49004 18.31043 0.036584 0.105828 0.102226 6.68218 23.20212 13.78428 0.030706 -0.007588 -0.007889 0.77814 2.30324 11.85266 -0.029940 0.028626 0.185083 -0.27846 12.22686 15.23644 0.072815 -0.037703 -0.052075 5.19649 23.60592 13.50138 -0.068374 -0.034666 -0.058250 2.26210 1.77427 12.13430 -0.141319 -0.012272 0.272087 1.21705 12.42883 14.76913 -0.035431 0.001819 0.013394 -0.01730 21.13208 11.85148 0.005874 0.080879 -0.017471 7.54806 4.35693 13.75893 0.044466 0.082155 -0.036791 -0.19855 13.57075 21.25909 0.082448 0.009490 -0.393612 6.44042 14.52522 16.86901 -0.012220 -0.053473 0.007594 0.24217 21.11320 13.39041 0.015061 0.035714 0.074561 7.26499 4.36276 12.23420 -0.052833 -0.038903 -0.021092 -0.09788 15.06387 20.89824 -0.044195 -0.013051 -0.457636 6.12887 13.01814 17.17031 -0.000202 0.096681 0.037226 1.54264 20.95275 9.02865 0.069757 0.005528 -0.056287 4.91240 17.27456 16.52291 0.019018 0.035968 0.006444 2.87735 20.21071 8.62179 -0.055213 -0.058563 0.075176 3.54392 17.92983 17.03845 0.035689 0.040598 -0.007311 6.76897 1.45347 14.01719 -0.030654 0.038417 0.014567 7.56375 0.39851 13.18726 0.041426 -0.076643 0.004656 6.28453 6.34297 18.08826 -0.150142 -0.146721 -0.008137 1.05734 8.95913 20.08632 -0.282592 -0.181368 -0.284926 5.75080 7.56523 18.90991 -0.039224 0.152266 -0.052578 1.57314 7.67613 19.35904 -0.228452 -0.290638 0.348014 1.56834 2.24772 17.81318 0.021846 -0.075421 -0.017997 0.72590 1.58753 16.64540 -0.034739 0.012876 -0.126783 3.78251 22.98903 18.31224 -0.036161 0.090669 0.130201 5.13424 22.22300 18.31043 0.036584 0.105828 0.102226 -1.33302 24.95981 15.23644 0.072815 -0.037703 -0.052075 0.16249 25.16179 14.76913 -0.035431 0.001819 0.013394 7.49498 1.79226 16.86901 -0.012220 -0.053473 0.007594 7.18343 0.28518 17.17031 -0.000202 0.096681 0.037226 5.96696 4.54161 16.52291 0.019018 0.035968 0.006444 4.59848 5.19688 17.03845 0.035689 0.040598 -0.007311 8.60949 8.06009 9.14350 0.108757 -0.057430 0.101459 4.71813 9.86082 10.41043 -0.067751 0.035975 -0.051857 5.66533 6.63567 14.22048 0.013167 0.003493 0.015949 1.78731 18.94619 11.35211 0.050313 0.015127 -0.134028 5.73827 2.76546 19.00528 -0.080815 -0.098690 -0.085095 7.55493 20.79305 9.14350 0.108757 -0.057430 0.101459 -0.96511 17.39514 16.70645 0.110771 -0.010425 -0.047807 3.66357 22.59377 10.41043 -0.067751 0.035975 -0.051857 2.67675 15.65344 15.21834 -0.023294 -0.003732 0.009020 4.61077 19.36862 14.22048 0.013167 0.003493 0.015949 2.84187 6.21324 11.35211 0.050313 0.015127 -0.134028 4.68371 15.49841 19.00528 -0.080815 -0.098690 -0.085095 1.78112 12.55763 18.90894 -0.054731 0.110595 0.046306 0.08945 4.66218 16.70645 0.110771 -0.010425 -0.047807 3.73131 2.92048 15.21834 -0.023294 -0.003732 0.009020 0.72656 25.29058 18.90894 -0.054731 0.110595 0.046306 1.53949 9.55170 10.32965 0.061932 0.019802 -0.098228 7.72145 10.52197 11.04641 -0.086713 -0.011110 0.026727 2.84399 5.96834 15.39093 -0.006927 -0.019973 0.074231 4.70611 19.54251 10.12441 0.051215 0.146148 -0.087409 2.87495 3.59173 18.16853 0.025248 -0.008292 0.124223 0.48493 22.28465 10.32965 0.061932 0.019802 -0.098228 5.90149 15.91668 15.38781 0.004265 0.027498 0.015949 6.66689 23.25492 11.04641 -0.086713 -0.011110 0.026727 -0.30704 14.89699 14.54932 -0.022089 -0.002314 0.073123 1.78943 18.70129 15.39093 -0.006927 -0.019973 0.074231 5.76067 6.80955 10.12441 0.051215 0.146148 -0.087409 1.82039 16.32468 18.16853 0.025248 -0.008292 0.124223 4.44982 11.65203 19.97794 0.000679 -0.013472 0.035957 6.95605 3.18372 15.38781 0.004265 0.027498 0.015949 0.74752 2.16404 14.54932 -0.022089 -0.002314 0.073123 3.39527 24.38498 19.97794 0.000679 -0.013472 0.035957 ----------------------------------------------------------------------------------- total drift: -0.001856 -0.196292 0.120718 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9199982770 eV energy without entropy= -1366.9199982770 energy(sigma->0) = -1366.91999828 d Force = 0.8533019E-01[ 0.235E-01, 0.147E+00] d Energy = 0.8629837E-01-0.968E-03 d Force =-0.2890715E+02[-0.284E+02,-0.294E+02] d Ewald =-0.2890708E+02-0.729E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1597447E+00 (-0.4042372E+01) number of electron 1119.9999912 magnetization augmentation part 70.0164765 magnetization free energy = -0.134617172079E+04 energy without entropy= -0.134617172079E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.8537839E-01 (-0.1006750E+00) number of electron 1119.9999912 magnetization augmentation part 70.0060499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9902 0.9902 free energy = -0.134625709918E+04 energy without entropy= -0.134625709918E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.6555481E-02 (-0.3128148E-02) number of electron 1119.9999912 magnetization augmentation part 70.0070941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 1.0580 1.6472 free energy = -0.134625054370E+04 energy without entropy= -0.134625054370E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1952293E-02 (-0.1609676E-02) number of electron 1119.9999912 magnetization augmentation part 70.0120313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2860 2.0172 0.9204 0.9204 free energy = -0.134624859140E+04 energy without entropy= -0.134624859140E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.5098850E-04 (-0.2579687E-03) number of electron 1119.9999912 magnetization augmentation part 70.0105878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3068 2.2943 0.8685 1.0323 1.0323 free energy = -0.134624854041E+04 energy without entropy= -0.134624854041E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8793054E-04 (-0.1083268E-03) number of electron 1119.9999912 magnetization augmentation part 70.0094233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2983 2.4816 1.0980 1.0980 0.9071 0.9071 free energy = -0.134624862835E+04 energy without entropy= -0.134624862835E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.8849311E-04 (-0.7839097E-05) number of electron 1119.9999912 magnetization augmentation part 70.0094233 magnetization free energy = -0.134624871684E+04 energy without entropy= -0.134624871684E+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 -43.7088 2 -42.5589 3 -43.7088 4 -42.5535 5 -42.8078 6 -43.0911 7 -42.7409 8 -42.5589 9 -42.8186 10 -42.5535 11 -42.8078 12 -42.5688 13 -43.0911 14 -42.7409 15 -42.8186 16 -42.5688 17 -98.0019 18 -98.7497 19 -98.5621 20 -97.7444 21 -98.0019 22 -98.3078 23 -98.7561 24 -98.7497 25 -98.5621 26 -97.7444 27 -98.5727 28 -98.3078 29 -98.7561 30 -98.4231 31 -98.5727 32 -98.4231 33 -77.5999 34 -77.7838 35 -77.7927 36 -77.1097 37 -78.9152 38 -77.5999 39 -77.8696 40 -78.4102 41 -78.2404 42 -78.2012 43 -77.1291 44 -78.2325 45 -78.2866 46 -77.0919 47 -78.5134 48 -77.8252 49 -77.7084 50 -77.7838 51 -78.0430 52 -78.4250 53 -77.7927 54 -77.9611 55 -78.4503 56 -78.2814 57 -78.1572 58 -77.5267 59 -77.1097 60 -77.6253 61 -78.0606 62 -78.5537 63 -78.5372 64 -78.5334 65 -78.9115 66 -78.2369 67 -78.3808 68 -77.1967 69 -78.9152 70 -78.7886 71 -79.4516 72 -78.3118 73 -78.6879 74 -79.7066 75 -77.4359 76 -77.8696 77 -78.4102 78 -78.0058 79 -78.2404 80 -78.2012 81 -77.1291 82 -78.0668 83 -78.2325 84 -78.2866 85 -77.0919 86 -78.0889 87 -78.5134 88 -77.8252 89 -77.7084 90 -78.2297 91 -78.0430 92 -78.4250 93 -78.1455 94 -77.9611 95 -78.4503 96 -78.0918 97 -78.2814 98 -78.1572 99 -77.5267 100 -78.0815 101 -77.6253 102 -78.0606 103 -77.7348 104 -78.5537 105 -78.7436 106 -78.6167 107 -79.1067 108 -78.5372 109 -78.5334 110 -78.9115 111 -78.6554 112 -78.2369 113 -78.3808 114 -77.1967 115 -78.3518 116 -78.7886 117 -79.4516 118 -78.9280 119 -78.3118 120 -78.6879 121 -79.7066 122 -78.5870 123 -77.4359 124 -78.5886 125 -78.0058 126 -78.0668 127 -78.0889 128 -78.2297 129 -78.1455 130 -78.0918 131 -78.0815 132 -77.7348 133 -78.7436 134 -78.6167 135 -79.1067 136 -78.6554 137 -78.3518 138 -78.9280 139 -78.5870 140 -78.5886 141 -42.6825 142 -42.3273 143 -41.7842 144 -42.5555 145 -41.8375 146 -41.7018 147 -41.3644 148 -41.7543 149 -42.0416 150 -43.0779 151 -41.6661 152 -41.8915 153 -41.0572 154 -41.9096 155 -41.7758 156 -40.9703 157 -42.6825 158 -42.4853 159 -43.0383 160 -42.3273 161 -42.2459 162 -42.8522 163 -41.4800 164 -42.1406 165 -43.6731 166 -41.7947 167 -42.1539 168 -42.8004 169 -41.1660 170 -41.5056 171 -41.7842 172 -42.2379 173 -42.5555 174 -42.6684 175 -41.7281 176 -43.1389 177 -42.6328 178 -42.2729 179 -41.8375 180 -41.7018 181 -41.3644 182 -41.6995 183 -41.7543 184 -42.0416 185 -43.0779 186 -42.2181 187 -41.6661 188 -41.8915 189 -41.0572 190 -41.6266 191 -41.9096 192 -41.7758 193 -40.9703 194 -41.9922 195 -42.4853 196 -43.0383 197 -42.6697 198 -42.2459 199 -42.8522 200 -42.4021 201 -41.4800 202 -42.1406 203 -43.6731 204 -42.0960 205 -41.7947 206 -42.1539 207 -42.8004 208 -41.8951 209 -41.1660 210 -42.1228 211 -41.5056 212 -42.2449 213 -42.2379 214 -42.6684 215 -41.7281 216 -43.1389 217 -42.6328 218 -42.2729 219 -41.6995 220 -42.2181 221 -41.6266 222 -41.9922 223 -42.6697 224 -42.4021 225 -42.0960 226 -41.8951 227 -42.1228 228 -42.2449 229 -39.3393 230 -38.5358 231 -38.5367 232 -38.4895 233 -38.6770 234 -39.3393 235 -38.8973 236 -38.5358 237 -38.6410 238 -38.5367 239 -38.4895 240 -38.6770 241 -38.6827 242 -38.8973 243 -38.6410 244 -38.6827 245 -96.5511 246 -96.3103 247 -96.6655 248 -96.8245 249 -96.6797 250 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-0.105889 -0.207636 -0.016880 1.77457 11.26539 11.58907 -0.049335 -0.089239 -0.100676 0.96566 12.25461 12.49431 -0.017230 -0.105398 0.064721 6.94450 7.39727 11.62107 -0.066222 0.002699 -0.089087 0.55497 18.08271 14.01228 0.089634 0.033554 0.069160 6.89104 0.18771 20.31513 0.003884 0.086371 -0.026073 7.77713 8.68051 12.00548 -0.019856 0.039705 -0.005135 -0.30065 16.80867 13.64052 0.001522 -0.015208 0.013142 7.68802 1.01922 21.41717 -0.046462 0.106017 0.077464 2.58686 7.86501 16.37718 0.030764 -0.002815 -0.006672 4.94271 17.58705 9.20286 0.024102 0.129474 -0.104073 2.56589 5.11444 19.81241 0.058870 0.155618 -0.213431 1.22293 8.01245 17.09313 0.056659 -0.020030 0.060431 6.31106 17.44897 8.46570 0.058084 -0.027533 0.015742 1.18936 5.72362 20.07091 -0.043821 0.001056 0.095519 8.81342 0.38107 10.46531 -0.080106 -0.065652 0.014075 7.73776 10.46971 13.78408 0.004351 0.001607 0.010018 -0.27707 15.03740 11.85637 0.050840 -0.045349 0.099333 7.29139 0.33154 10.81880 -0.105889 -0.207636 -0.016880 6.25057 10.87170 13.50131 -0.033153 -0.033169 -0.022665 1.19804 14.50148 12.14167 -0.101144 -0.015817 0.242056 1.03851 8.40039 11.85262 0.001860 0.089163 -0.047479 6.49505 17.09169 13.75826 0.043551 0.078014 -0.017878 0.85348 0.84430 21.25653 0.018127 -0.150982 -0.091112 1.29626 8.38012 13.38986 -0.008319 -0.001218 0.049026 6.21089 17.09626 12.23462 -0.041638 -0.013197 0.013755 0.93846 2.33586 20.89118 -0.078103 0.293612 -0.255339 2.59640 8.22118 9.02218 0.067840 0.030401 -0.034646 3.93034 7.46999 8.62425 -0.097818 -0.049143 0.076728 0.72001 23.99834 11.58907 -0.049335 -0.089239 -0.100676 5.71398 14.18597 14.01752 -0.034584 0.027651 -0.003000 -0.08889 24.98756 12.49431 -0.017230 -0.105398 0.064721 6.50855 13.12847 13.18910 -0.003146 -0.062885 0.010320 5.22525 19.07564 18.09692 -0.125154 -0.177707 -0.038463 -0.00409 21.69397 20.08193 -0.170501 -0.019029 -0.167570 4.69778 20.30484 18.90683 -0.016032 0.152527 -0.053398 0.51255 20.39443 19.37976 -0.089498 -0.338007 0.333613 5.88994 20.13022 11.62107 -0.066222 0.002699 -0.089087 1.60953 5.34975 14.01228 0.089634 0.033554 0.069160 5.83648 12.92066 20.31513 0.003884 0.086371 -0.026073 0.51406 14.97812 17.81253 0.059103 -0.024430 -0.007253 6.72257 21.41346 12.00548 -0.019856 0.039705 -0.005135 0.75391 4.07571 13.64052 0.001522 -0.015208 0.013142 6.63347 13.75217 21.41717 -0.046462 0.106017 0.077464 -0.32963 14.31923 16.64386 -0.026899 0.020391 -0.098036 1.53230 20.59796 16.37718 0.030764 -0.002815 -0.006672 5.99727 4.85410 9.20286 0.024102 0.129474 -0.104073 1.51133 17.84740 19.81241 0.058870 0.155618 -0.213431 4.83667 10.25826 18.31523 -0.020763 0.064272 0.116811 0.16837 20.74541 17.09313 0.056659 -0.020030 0.060431 7.36561 4.71602 8.46570 0.058084 -0.027533 0.015742 0.13480 18.45657 20.07091 -0.043821 0.001056 0.095519 6.18974 9.49352 18.31373 0.031652 0.103877 0.103696 6.68320 23.20267 13.78408 0.004351 0.001607 0.010018 0.77749 2.30444 11.85637 0.050840 -0.045349 0.099333 -0.27821 12.22636 15.23591 0.031805 -0.015495 -0.037046 5.19601 23.60466 13.50131 -0.033153 -0.033169 -0.022665 2.25260 1.76852 12.14167 -0.101144 -0.015817 0.242056 1.21623 12.42918 14.76985 -0.025590 0.008181 0.011601 -0.01605 21.13335 11.85262 0.001860 0.089163 -0.047479 7.54961 4.35873 13.75826 0.043551 0.078014 -0.017878 -0.20108 13.57725 21.25653 0.018127 -0.150982 -0.091112 6.43842 14.52287 16.86704 0.003894 -0.032345 0.024691 0.24171 21.11308 13.38986 -0.008319 -0.001218 0.049026 7.26545 4.36330 12.23462 -0.041638 -0.013197 0.013755 -0.11610 15.06881 20.89118 -0.078103 0.293612 -0.255339 6.12755 13.02034 17.16928 -0.014268 0.039829 0.036124 1.54184 20.95413 9.02218 0.067840 0.030401 -0.034646 4.91311 17.27602 16.52357 0.031191 0.006618 -0.017893 2.87578 20.20295 8.62425 -0.097818 -0.049143 0.076728 3.54544 17.93175 17.03813 -0.007443 0.031822 -0.016343 6.76854 1.45301 14.01752 -0.034584 0.027651 -0.003000 7.56311 0.39551 13.18910 -0.003146 -0.062885 0.010320 6.27981 6.34269 18.09692 -0.125154 -0.177707 -0.038463 1.05047 8.96102 20.08193 -0.170501 -0.019029 -0.167570 5.75234 7.57188 18.90683 -0.016032 0.152527 -0.053398 1.56710 7.66147 19.37976 -0.089498 -0.338007 0.333613 1.56861 2.24516 17.81253 0.059103 -0.024430 -0.007253 0.72493 1.58627 16.64386 -0.026899 0.020391 -0.098036 3.78212 22.99121 18.31523 -0.020763 0.064272 0.116811 5.13518 22.22647 18.31373 0.031652 0.103877 0.103696 -1.33277 24.95931 15.23591 0.031805 -0.015495 -0.037046 0.16167 25.16214 14.76985 -0.025590 0.008181 0.011601 7.49298 1.78992 16.86704 0.003894 -0.032345 0.024691 7.18211 0.28739 17.16928 -0.014268 0.039829 0.036124 5.96767 4.54307 16.52357 0.031191 0.006618 -0.017893 4.60000 5.19880 17.03813 -0.007443 0.031822 -0.016343 8.62151 8.05779 9.15385 0.094361 -0.064950 0.097114 4.71089 9.86468 10.40735 -0.061502 0.037782 -0.051724 5.66552 6.63672 14.22108 0.011942 -0.006586 0.010839 1.78580 18.95185 11.34396 0.066119 0.004421 -0.118384 5.74215 2.76676 19.00293 -0.088330 -0.110571 -0.094260 7.56695 20.79075 9.15385 0.094361 -0.064950 0.097114 -0.96186 17.39419 16.70992 0.113407 -0.008040 -0.049068 3.65633 22.59763 10.40735 -0.061502 0.037782 -0.051724 2.67610 15.65338 15.21975 -0.020824 0.005931 0.003544 4.61096 19.36968 14.22108 0.011942 -0.006586 0.010839 2.84036 6.21889 11.34396 0.066119 0.004421 -0.118384 4.68760 15.49972 19.00293 -0.088330 -0.110571 -0.094260 1.78039 12.55914 18.90090 -0.063561 0.119523 0.068078 0.09270 4.66124 16.70992 0.113407 -0.008040 -0.049068 3.73065 2.92042 15.21975 -0.020824 0.005931 0.003544 0.72583 25.29209 18.90090 -0.063561 0.119523 0.068078 1.53887 9.55232 10.33393 0.065690 0.032234 -0.111698 7.71401 10.51961 11.04782 -0.078616 -0.005379 0.024141 2.84438 5.96703 15.39329 -0.010546 -0.015129 0.079927 4.71002 19.54987 10.11523 0.041640 0.131541 -0.090344 2.87942 3.58530 18.17279 0.020947 -0.000633 0.126123 0.48431 22.28528 10.33393 0.065690 0.032234 -0.111698 5.90139 15.91752 15.38717 0.007803 0.019210 0.022016 6.65945 23.25256 11.04782 -0.078616 -0.005379 0.024141 -0.30720 14.89656 14.54881 -0.022918 -0.010530 0.078138 1.78982 18.69998 15.39329 -0.010546 -0.015129 0.079927 5.76458 6.81692 10.11523 0.041640 0.131541 -0.090344 1.82486 16.31825 18.17279 0.020947 -0.000633 0.126123 4.44312 11.65591 19.98062 0.002806 -0.026600 0.031530 6.95595 3.18457 15.38717 0.007803 0.019210 0.022016 0.74736 2.16361 14.54881 -0.022918 -0.010530 0.078138 3.38856 24.38887 19.98062 0.002806 -0.026600 0.031530 ----------------------------------------------------------------------------------- total drift: 0.123271 -0.257260 0.026122 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1462414380 eV energy without entropy= -1367.1462414380 energy(sigma->0) = -1367.14624144 d Force = 0.2255362E+00[ 0.167E+00, 0.284E+00] d Energy = 0.2262432E+00-0.707E-03 d Force =-0.8293780E+01[-0.799E+01,-0.859E+01] d Ewald =-0.8295693E+01 0.191E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.226243 1 .order -0.225536 -0.283848 -0.167224 (g-gl).g = 0.696E+00 g.g = 0.862E+00 gl.gl = 0.990E+00 g(Force) = 0.862E+00 g(Stress)= 0.000E+00 ortho = 0.853E-01 gamma = 0.70315 trial = 0.30779 opt step = 0.71475 (harmonic = 0.74912) maximal distance =0.04812002 next E = -1367.258428 (d E = -0.33843) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2594906E-02 (-0.7064181E+01) number of electron 1119.9999948 magnetization augmentation part 70.0682225 magnetization free energy = -0.134625122325E+04 energy without entropy= -0.134625122325E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1499102E+00 (-0.1767705E+00) number of electron 1119.9999948 magnetization augmentation part 70.0570477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9931 0.9931 free energy = -0.134640113343E+04 energy without entropy= -0.134640113343E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1194844E-01 (-0.5571940E-02) number of electron 1119.9999948 magnetization augmentation part 70.0556704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 1.0574 1.6606 free energy = -0.134638918498E+04 energy without entropy= -0.134638918498E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3658358E-02 (-0.2922747E-02) number of electron 1119.9999948 magnetization augmentation part 70.0611591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 2.0216 0.9201 0.9201 free energy = -0.134638552663E+04 energy without entropy= -0.134638552663E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1806885E-03 (-0.4610821E-03) number of electron 1119.9999948 magnetization augmentation part 70.0593372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3103 2.3065 0.8664 1.0342 1.0342 free energy = -0.134638534594E+04 energy without entropy= -0.134638534594E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.7562181E-04 (-0.1970116E-03) number of electron 1119.9999948 magnetization augmentation part 70.0578690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2961 2.4710 1.0965 1.0965 0.9082 0.9082 free energy = -0.134638542156E+04 energy without entropy= -0.134638542156E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.8620664E-04 (-0.1508939E-04) number of electron 1119.9999948 magnetization augmentation part 70.0578690 magnetization free energy = -0.134638550777E+04 energy without entropy= -0.134638550777E+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 -43.7076 2 -42.5461 3 -43.7076 4 -42.5720 5 -42.8354 6 -43.1167 7 -42.7745 8 -42.5461 9 -42.8300 10 -42.5720 11 -42.8354 12 -42.5920 13 -43.1167 14 -42.7745 15 -42.8300 16 -42.5920 17 -97.9896 18 -98.7387 19 -98.5560 20 -97.7212 21 -97.9896 22 -98.3140 23 -98.7279 24 -98.7387 25 -98.5560 26 -97.7212 27 -98.6019 28 -98.3140 29 -98.7278 30 -98.4416 31 -98.6019 32 -98.4416 33 -77.5668 34 -77.7707 35 -77.8444 36 -77.0911 37 -78.9041 38 -77.5668 39 -77.8892 40 -78.4425 41 -78.2225 42 -78.1774 43 -77.0499 44 -78.2027 45 -78.3110 46 -77.1475 47 -78.5259 48 -77.8172 49 -77.6858 50 -77.7707 51 -78.0536 52 -78.4186 53 -77.8444 54 -77.9563 55 -78.4579 56 -78.2769 57 -78.1723 58 -77.5020 59 -77.0911 60 -77.6229 61 -77.9377 62 -78.5635 63 -78.5328 64 -78.5226 65 -78.9193 66 -78.2318 67 -78.3862 68 -77.2718 69 -78.9041 70 -78.7924 71 -79.4395 72 -78.3126 73 -78.6759 74 -79.6526 75 -77.4731 76 -77.8892 77 -78.4425 78 -78.0279 79 -78.2225 80 -78.1774 81 -77.0499 82 -78.1115 83 -78.2027 84 -78.3110 85 -77.1475 86 -78.1123 87 -78.5259 88 -77.8172 89 -77.6858 90 -78.2811 91 -78.0536 92 -78.4186 93 -78.1598 94 -77.9564 95 -78.4579 96 -78.1241 97 -78.2769 98 -78.1723 99 -77.5020 100 -78.0875 101 -77.6229 102 -77.9377 103 -77.7410 104 -78.5635 105 -78.7505 106 -78.6321 107 -79.1000 108 -78.5328 109 -78.5226 110 -78.9193 111 -78.6714 112 -78.2318 113 -78.3862 114 -77.2718 115 -78.3837 116 -78.7924 117 -79.4395 118 -78.9498 119 -78.3126 120 -78.6759 121 -79.6526 122 -78.6037 123 -77.4731 124 -78.5845 125 -78.0279 126 -78.1115 127 -78.1123 128 -78.2811 129 -78.1598 130 -78.1241 131 -78.0875 132 -77.7410 133 -78.7505 134 -78.6321 135 -79.1000 136 -78.6714 137 -78.3837 138 -78.9498 139 -78.6037 140 -78.5845 141 -42.6447 142 -42.2951 143 -41.7628 144 -42.5494 145 -41.8466 146 -41.6869 147 -41.3992 148 -41.7431 149 -42.0596 150 -43.0144 151 -41.6690 152 -41.8229 153 -41.1879 154 -41.8918 155 -41.8532 156 -41.0656 157 -42.6447 158 -42.4763 159 -42.9758 160 -42.2951 161 -42.2319 162 -42.8524 163 -41.5028 164 -42.1364 165 -43.7574 166 -41.7773 167 -42.1260 168 -42.8352 169 -41.2230 170 -41.5161 171 -41.7628 172 -42.2320 173 -42.5494 174 -42.6587 175 -41.7483 176 -43.2119 177 -42.6273 178 -42.2670 179 -41.8466 180 -41.6869 181 -41.3992 182 -41.7338 183 -41.7431 184 -42.0596 185 -43.0144 186 -42.2203 187 -41.6690 188 -41.8229 189 -41.1879 190 -41.6349 191 -41.8918 192 -41.8532 193 -41.0656 194 -42.0319 195 -42.4763 196 -42.9758 197 -42.7050 198 -42.2319 199 -42.8524 200 -42.4262 201 -41.5028 202 -42.1364 203 -43.7574 204 -42.0992 205 -41.7773 206 -42.1260 207 -42.8352 208 -41.9351 209 -41.2230 210 -42.1331 211 -41.5161 212 -42.2544 213 -42.2320 214 -42.6587 215 -41.7483 216 -43.2119 217 -42.6273 218 -42.2670 219 -41.7338 220 -42.2203 221 -41.6349 222 -42.0319 223 -42.7050 224 -42.4262 225 -42.0992 226 -41.9351 227 -42.1331 228 -42.2544 229 -39.3392 230 -38.5406 231 -38.5191 232 -38.4936 233 -38.6721 234 -39.3392 235 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1.10131 17.57492 0.117579 0.033293 -0.054058 5.57876 5.25540 17.09358 0.044211 0.081396 0.107381 7.75708 13.10539 10.46903 -0.156598 0.003630 0.031604 6.23106 13.06168 10.81447 -0.059297 -0.153931 -0.032626 1.77206 11.26402 11.58484 -0.022281 -0.011420 -0.038688 0.96425 12.24718 12.49836 0.042508 -0.110991 0.057446 6.94414 7.39954 11.61904 -0.074520 -0.008151 -0.097730 0.55628 18.08226 14.01297 0.087777 0.025691 0.064249 6.89432 0.18325 20.31822 -0.042146 0.035271 -0.042995 7.77548 8.68119 12.00546 -0.019214 0.017357 0.003513 -0.30125 16.81025 13.64146 -0.008443 -0.084302 0.036230 7.68583 1.02828 21.41743 -0.087507 0.092898 -0.188948 2.58955 7.86554 16.37890 0.040512 -0.018945 -0.025284 4.94178 17.59223 9.19488 0.195296 -0.056567 -0.234563 2.57137 5.12931 19.80961 0.158211 -0.076473 -0.311964 1.22547 8.01178 17.09528 0.095410 -0.003268 0.062716 6.31195 17.44182 8.46291 0.288361 0.129146 -0.058632 1.19617 5.72446 20.09593 -0.162313 -0.069025 0.079621 8.81164 0.37243 10.46903 -0.156598 0.003630 0.031604 7.73911 10.47044 13.78382 -0.030020 0.012642 0.033974 -0.27793 15.03899 11.86127 0.152832 -0.140890 -0.012684 7.28562 0.32873 10.81447 -0.059297 -0.153931 -0.032626 6.24993 10.87003 13.50122 0.012760 -0.031884 0.023776 1.18549 14.49387 12.15142 -0.053024 -0.022563 0.200420 1.04017 8.40206 11.85411 -0.002824 0.099187 -0.086449 6.49710 17.09407 13.75736 0.042298 0.072499 0.006804 0.85015 0.85290 21.25314 -0.078334 -0.384876 0.322126 1.29565 8.37996 13.38914 -0.038618 -0.050378 0.015911 6.21149 17.09697 12.23518 -0.026059 0.021755 0.060170 0.91436 2.34239 20.88185 -0.142559 0.703108 0.001926 2.59534 8.22301 9.01363 0.069600 0.054074 -0.012356 3.92825 7.45974 8.62750 -0.152686 -0.036109 0.078894 0.71751 23.99698 11.58484 -0.022281 -0.011420 -0.038688 5.71341 14.18536 14.01796 -0.039579 0.013730 -0.025558 -0.09031 24.98014 12.49836 0.042508 -0.110991 0.057446 6.50770 13.12451 13.19152 -0.062430 -0.044837 0.017936 5.21900 19.07527 18.10837 -0.091312 -0.218580 -0.076275 -0.01319 21.69647 20.07612 -0.025473 0.197017 -0.011291 4.69982 20.31364 18.90277 0.024084 0.144889 -0.055179 0.50456 20.37505 19.40716 0.067325 -0.385931 0.323878 5.88958 20.13249 11.61904 -0.074520 -0.008151 -0.097730 1.61084 5.34930 14.01297 0.087777 0.025691 0.064249 5.83976 12.91620 20.31822 -0.042146 0.035271 -0.042995 0.51441 14.97473 17.81168 0.110061 0.043439 0.007811 6.72092 21.41415 12.00546 -0.019214 0.017357 0.003513 0.75331 4.07729 13.64146 -0.008443 -0.084302 0.036230 6.63127 13.76124 21.41743 -0.087507 0.092898 -0.188948 -0.33091 14.31756 16.64182 -0.015402 0.029961 -0.059028 1.53499 20.59849 16.37890 0.040512 -0.018945 -0.025284 5.99633 4.85927 9.19488 0.195296 -0.056567 -0.234563 1.51682 17.86226 19.80961 0.158211 -0.076473 -0.311964 4.83615 10.26114 18.31918 -0.001321 0.029324 0.100052 0.17091 20.74473 17.09528 0.095410 -0.003268 0.062716 7.36651 4.70887 8.46291 0.288361 0.129146 -0.058632 0.14161 18.45742 20.09593 -0.162313 -0.069025 0.079621 6.19097 9.49812 18.31809 0.025537 0.100985 0.106206 6.68455 23.20340 13.78382 -0.030020 0.012642 0.033974 0.77663 2.30604 11.86127 0.152832 -0.140890 -0.012684 -0.27787 12.22569 15.23520 -0.022421 0.013239 -0.016559 5.19537 23.60299 13.50122 0.012760 -0.031884 0.023776 2.24005 1.76092 12.15142 -0.053024 -0.022563 0.200420 1.21514 12.42965 14.77081 -0.012472 0.015965 0.009402 -0.01439 21.13502 11.85411 -0.002824 0.099187 -0.086449 7.55166 4.36112 13.75736 0.042298 0.072499 0.006804 -0.20441 13.58585 21.25314 -0.078334 -0.384876 0.322126 6.43577 14.51978 16.86444 0.025853 -0.005472 0.047753 0.24109 21.11291 13.38914 -0.038618 -0.050378 0.015911 7.26605 4.36402 12.23518 -0.026059 0.021755 0.060170 -0.14019 15.07535 20.88185 -0.142559 0.703108 0.001926 6.12580 13.02326 17.16792 -0.032095 -0.035828 0.034972 1.54078 20.95596 9.01363 0.069600 0.054074 -0.012356 4.91405 17.27795 16.52445 0.047330 -0.032771 -0.050426 2.87370 20.19269 8.62750 -0.152686 -0.036109 0.078894 3.54746 17.93430 17.03771 -0.065087 0.020030 -0.028537 6.76797 1.45241 14.01796 -0.039579 0.013730 -0.025558 7.56226 0.39155 13.19152 -0.062430 -0.044837 0.017936 6.27356 6.34232 18.10837 -0.091312 -0.218580 -0.076275 1.04137 8.96351 20.07612 -0.025473 0.197017 -0.011291 5.75438 7.58069 18.90277 0.024084 0.144889 -0.055179 1.55912 7.64209 19.40716 0.067325 -0.385931 0.323878 1.56897 2.24178 17.81168 0.110061 0.043439 0.007811 0.72365 1.58461 16.64182 -0.015402 0.029961 -0.059028 3.78160 22.99409 18.31918 -0.001321 0.029324 0.100052 5.13642 22.23107 18.31809 0.025537 0.100985 0.106206 -1.33243 24.95864 15.23520 -0.022421 0.013239 -0.016559 0.16058 25.16260 14.77081 -0.012472 0.015965 0.009402 7.49033 1.78682 16.86444 0.025853 -0.005472 0.047753 7.18035 0.29031 17.16792 -0.032095 -0.035828 0.034972 5.96861 4.54500 16.52445 0.047330 -0.032771 -0.050426 4.60201 5.20134 17.03771 -0.065087 0.020030 -0.028537 8.63740 8.05475 9.16753 0.073862 -0.078766 0.087924 4.70132 9.86978 10.40328 -0.047785 0.040683 -0.048337 5.66577 6.63812 14.22187 0.008003 -0.021423 0.005663 1.78380 18.95932 11.33319 0.091293 -0.016955 -0.085833 5.74729 2.76849 18.99983 -0.098173 -0.130909 -0.099441 7.58284 20.78771 9.16753 0.073862 -0.078766 0.087924 -0.95757 17.39295 16.71452 0.116631 -0.003341 -0.055571 3.64676 22.60274 10.40328 -0.047785 0.040683 -0.048337 2.67523 15.65329 15.22162 -0.016531 0.016688 -0.001284 4.61121 19.37107 14.22187 0.008003 -0.021423 0.005663 2.83836 6.22637 11.33319 0.091293 -0.016955 -0.085833 4.69274 15.50144 18.99983 -0.098173 -0.130909 -0.099441 1.77944 12.56113 18.89026 -0.078716 0.136900 0.101406 0.09699 4.65999 16.71452 0.116631 -0.003341 -0.055571 3.72979 2.92034 15.22162 -0.016531 0.016688 -0.001284 0.72488 25.29409 18.89026 -0.078716 0.136900 0.101406 1.53805 9.55315 10.33960 0.071243 0.049764 -0.128936 7.70417 10.51649 11.04969 -0.068883 0.003452 0.021197 2.84489 5.96530 15.39642 -0.015051 -0.008386 0.088882 4.71520 19.55962 10.10309 0.029072 0.111576 -0.097715 2.88533 3.57680 18.17842 0.017689 0.005573 0.127305 0.48349 22.28611 10.33960 0.071243 0.049764 -0.128936 5.90126 15.91865 15.38633 0.012765 0.006747 0.029729 6.64962 23.24945 11.04969 -0.068883 0.003452 0.021197 -0.30742 14.89599 14.54814 -0.023996 -0.023440 0.083410 1.79033 18.69825 15.39642 -0.015051 -0.008386 0.088882 5.76975 6.82666 10.10309 0.029072 0.111576 -0.097715 1.83077 16.30975 18.17842 0.017689 0.005573 0.127305 4.43426 11.66105 19.98416 0.004497 -0.043662 0.024173 6.95582 3.18569 15.38633 0.012765 0.006747 0.029729 0.74714 2.16304 14.54814 -0.023996 -0.023440 0.083410 3.37970 24.39401 19.98416 0.004497 -0.043662 0.024173 ----------------------------------------------------------------------------------- total drift: 0.220125 -0.206448 -0.088687 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.2684380392 eV energy without entropy= -1367.2684380392 energy(sigma->0) = -1367.26843804 d Force = 0.1220940E+00[ 0.231E-01, 0.221E+00] d Energy = 0.1221966E+00-0.103E-03 d Force =-0.1002386E+02[-0.948E+01,-0.106E+02] d Ewald =-0.1002757E+02 0.371E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8325807E-01 (-0.5070780E+01) number of electron 1119.9999998 magnetization augmentation part 70.0517038 magnetization free energy = -0.134646867963E+04 energy without entropy= -0.134646867963E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1111741E+00 (-0.1344024E+00) number of electron 1119.9999997 magnetization augmentation part 70.0493719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0038 1.0038 free energy = -0.134657985375E+04 energy without entropy= -0.134657985375E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.7905919E-02 (-0.4243914E-02) number of electron 1119.9999997 magnetization augmentation part 70.0465284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 1.1120 1.5243 free energy = -0.134657194783E+04 energy without entropy= -0.134657194783E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2581453E-02 (-0.2021567E-02) number of electron 1119.9999997 magnetization augmentation part 70.0469254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2606 1.8290 0.9765 0.9765 free energy = -0.134656936638E+04 energy without entropy= -0.134656936638E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.2806766E-03 (-0.3065903E-03) number of electron 1119.9999997 magnetization augmentation part 70.0460559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 2.3360 1.0642 1.0642 0.8325 free energy = -0.134656908570E+04 energy without entropy= -0.134656908570E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.8516596E-04 (-0.1000936E-03) number of electron 1119.9999997 magnetization augmentation part 70.0457606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3185 2.5138 1.1099 1.1099 0.9295 0.9295 free energy = -0.134656917087E+04 energy without entropy= -0.134656917087E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.8685687E-04 (-0.8991574E-05) number of electron 1119.9999997 magnetization augmentation part 70.0457606 magnetization free energy = -0.134656925772E+04 energy without entropy= -0.134656925772E+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 -43.6421 2 -42.5269 3 -43.6421 4 -42.5675 5 -42.8516 6 -43.1020 7 -42.7709 8 -42.5269 9 -42.8493 10 -42.5675 11 -42.8516 12 -42.5983 13 -43.1020 14 -42.7709 15 -42.8493 16 -42.5983 17 -97.9771 18 -98.7213 19 -98.5757 20 -97.6971 21 -97.9771 22 -98.3156 23 -98.7219 24 -98.7213 25 -98.5757 26 -97.6971 27 -98.6190 28 -98.3156 29 -98.7219 30 -98.4511 31 -98.6190 32 -98.4511 33 -77.5679 34 -77.7382 35 -77.8197 36 -77.1048 37 -78.8897 38 -77.5679 39 -77.8881 40 -78.4154 41 -78.1977 42 -78.1596 43 -77.1343 44 -78.1834 45 -78.3069 46 -76.9742 47 -78.5082 48 -77.9089 49 -77.6555 50 -77.7382 51 -78.0445 52 -78.3388 53 -77.8197 54 -77.9551 55 -78.4595 56 -78.2690 57 -78.1775 58 -77.5459 59 -77.1048 60 -77.6386 61 -78.0177 62 -78.5579 63 -78.5236 64 -78.5118 65 -78.9204 66 -78.2151 67 -78.3890 68 -77.3465 69 -78.8897 70 -78.7904 71 -79.4022 72 -78.3085 73 -78.6822 74 -79.5952 75 -77.5100 76 -77.8881 77 -78.4153 78 -78.0175 79 -78.1977 80 -78.1596 81 -77.1343 82 -78.1315 83 -78.1834 84 -78.3069 85 -76.9742 86 -78.1014 87 -78.5082 88 -77.9089 89 -77.6555 90 -78.2905 91 -78.0445 92 -78.3388 93 -78.1783 94 -77.9552 95 -78.4595 96 -78.1307 97 -78.2690 98 -78.1775 99 -77.5459 100 -78.1377 101 -77.6386 102 -78.0177 103 -77.7600 104 -78.5579 105 -78.7470 106 -78.5926 107 -79.0540 108 -78.5236 109 -78.5118 110 -78.9204 111 -78.6892 112 -78.2151 113 -78.3890 114 -77.3465 115 -78.3900 116 -78.7904 117 -79.4022 118 -78.9635 119 -78.3085 120 -78.6822 121 -79.5952 122 -78.6354 123 -77.5100 124 -78.5953 125 -78.0175 126 -78.1315 127 -78.1014 128 -78.2905 129 -78.1783 130 -78.1307 131 -78.1377 132 -77.7600 133 -78.7470 134 -78.5926 135 -79.0540 136 -78.6892 137 -78.3900 138 -78.9635 139 -78.6354 140 -78.5953 141 -42.6400 142 -42.2284 143 -41.7186 144 -42.5547 145 -41.8267 146 -41.6545 147 -41.3960 148 -41.7182 149 -42.0386 150 -43.0578 151 -41.6484 152 -41.8786 153 -41.1720 154 -41.8690 155 -41.7601 156 -41.0612 157 -42.6400 158 -42.4784 159 -42.9726 160 -42.2284 161 -42.2158 162 -42.7351 163 -41.4616 164 -42.1493 165 -43.6377 166 -41.7677 167 -42.1421 168 -42.7184 169 -41.2472 170 -41.5565 171 -41.7186 172 -42.2167 173 -42.5547 174 -42.6626 175 -41.6183 176 -43.1648 177 -42.5717 178 -42.1564 179 -41.8267 180 -41.6545 181 -41.3960 182 -41.7215 183 -41.7182 184 -42.0386 185 -43.0578 186 -42.2248 187 -41.6484 188 -41.8786 189 -41.1720 190 -41.6144 191 -41.8690 192 -41.7601 193 -41.0612 194 -42.0282 195 -42.4784 196 -42.9726 197 -42.7192 198 -42.2158 199 -42.7351 200 -42.4461 201 -41.4616 202 -42.1493 203 -43.6377 204 -42.1392 205 -41.7677 206 -42.1421 207 -42.7184 208 -41.9606 209 -41.2472 210 -42.1198 211 -41.5565 212 -42.2507 213 -42.2167 214 -42.6626 215 -41.6183 216 -43.1648 217 -42.5717 218 -42.1564 219 -41.7215 220 -42.2248 221 -41.6144 222 -42.0282 223 -42.7192 224 -42.4461 225 -42.1392 226 -41.9606 227 -42.1198 228 -42.2507 229 -39.3471 230 -38.5463 231 -38.5308 232 -38.5067 233 -38.6521 234 -39.3471 235 -38.8930 236 -38.5463 237 -38.6251 238 -38.5308 239 -38.5067 240 -38.6521 241 -38.6761 242 -38.8930 243 -38.6251 244 -38.6761 245 -96.6228 246 -96.3270 247 -96.6627 248 -96.8406 249 -96.6838 250 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10.81033 0.048750 -0.029836 -0.054430 1.76961 11.26270 11.58067 0.013255 0.116318 0.056157 0.96386 12.23910 12.50272 0.016241 -0.092676 0.078051 6.94251 7.40125 11.61563 -0.025480 0.003648 -0.059004 0.55892 18.08235 14.01469 0.026901 -0.000828 0.003095 6.89626 0.18022 20.31999 -0.022878 0.062587 -0.027722 7.77379 8.68207 12.00550 -0.019702 -0.037321 0.020655 -0.30189 16.81003 13.64289 0.007022 -0.025373 0.012314 7.68246 1.03738 21.41425 -0.053950 0.095136 -0.016183 2.59248 7.86564 16.37985 0.015208 0.019341 -0.002677 4.94452 17.59546 9.18413 0.063656 0.045727 -0.117642 2.57871 5.14012 19.80171 0.050105 0.176380 -0.257303 1.22926 8.01116 17.09816 0.098216 0.005126 0.074528 6.31786 17.43827 8.45956 -0.047767 -0.089770 0.032325 1.19884 5.72392 20.11787 0.099336 0.013358 0.053023 8.80736 0.36541 10.47265 -0.098598 -0.004264 0.016924 7.73968 10.47127 13.78422 -0.015524 0.001331 0.031590 -0.27589 15.03777 11.86506 0.008773 -0.074784 -0.028195 7.27982 0.32365 10.81033 0.048750 -0.029836 -0.054430 6.24963 10.86809 13.50157 0.041594 -0.027409 0.053898 1.17424 14.48723 12.16301 -0.192730 -0.022575 -0.078149 1.04149 8.40521 11.85379 -0.034800 -0.011562 0.034828 6.49954 17.09733 13.75675 0.046255 0.066021 0.017143 0.84600 0.85304 21.25614 -0.023822 -0.114532 0.122518 1.29444 8.37891 13.38884 -0.059193 -0.085953 0.012225 6.21152 17.09795 12.23672 -0.042458 -0.019209 0.011621 0.89205 2.36037 20.87422 -0.138891 0.498929 0.021973 2.59573 8.22548 9.00639 0.089062 -0.023392 -0.041016 3.92380 7.45067 8.63159 -0.079338 -0.036324 0.071750 0.71505 23.99565 11.58067 0.013255 0.116318 0.056157 5.71223 14.18511 14.01787 -0.040669 -0.032907 -0.072552 -0.09070 24.97206 12.50272 0.016241 -0.092676 0.078051 6.50589 13.12046 13.19383 -0.035617 -0.054316 0.011721 5.21224 19.07105 18.11639 0.062365 0.017114 0.130946 -0.02110 21.70205 20.07115 -0.000283 0.130002 -0.057588 4.70192 20.32346 18.89844 0.101273 0.126879 -0.054169 0.49923 20.35223 19.43545 0.012013 -0.300958 0.342026 5.88795 20.13420 11.61563 -0.025480 0.003648 -0.059004 1.61348 5.34939 14.01469 0.026901 -0.000828 0.003095 5.84170 12.91318 20.31999 -0.022878 0.062587 -0.027722 0.51668 14.97274 17.81111 0.043010 -0.022584 -0.004881 6.71923 21.41502 12.00550 -0.019702 -0.037321 0.020655 0.75267 4.07708 13.64289 0.007022 -0.025373 0.012314 6.62790 13.77034 21.41425 -0.053950 0.095136 -0.016183 -0.33223 14.31673 16.63909 -0.011703 0.030418 -0.032869 1.53792 20.59859 16.37985 0.015208 0.019341 -0.002677 5.99907 4.86250 9.18413 0.063656 0.045727 -0.117642 1.52416 17.87308 19.80171 0.050105 0.176380 -0.257303 4.83570 10.26403 18.32421 0.029525 -0.030457 0.051365 0.17470 20.74412 17.09816 0.098216 0.005126 0.074528 7.37242 4.70532 8.45956 -0.047767 -0.089770 0.032325 0.14428 18.45687 20.11787 0.099336 0.013358 0.053023 6.19245 9.50370 18.32358 -0.005669 0.093442 0.077078 6.68512 23.20422 13.78422 -0.015524 0.001331 0.031590 0.77867 2.30482 11.86506 0.008773 -0.074784 -0.028195 -0.27799 12.22538 15.23433 -0.032493 0.010000 -0.013731 5.19507 23.60105 13.50157 0.041594 -0.027409 0.053898 2.22879 1.75428 12.16301 -0.192730 -0.022575 -0.078149 1.21403 12.43031 14.77176 0.000112 0.018645 0.006305 -0.01307 21.13817 11.85379 -0.034800 -0.011562 0.034828 7.55410 4.36437 13.75675 0.046255 0.066021 0.017143 -0.20855 13.58599 21.25614 -0.023822 -0.114532 0.122518 6.43406 14.51714 16.86317 0.039671 0.053890 0.016565 0.23989 21.11187 13.38884 -0.059193 -0.085953 0.012225 7.26608 4.36499 12.23672 -0.042458 -0.019209 0.011621 -0.16251 15.09333 20.87422 -0.138891 0.498929 0.021973 6.12378 13.02502 17.16743 -0.027778 -0.055846 0.042532 1.54117 20.95843 9.00639 0.089062 -0.023392 -0.041016 4.91567 17.27895 16.52427 0.032137 0.020714 -0.004160 2.86925 20.18363 8.63159 -0.079338 -0.036324 0.071750 3.54794 17.93674 17.03685 -0.018900 0.028528 -0.024633 6.76679 1.45216 14.01787 -0.040669 -0.032907 -0.072552 7.56045 0.38750 13.19383 -0.035617 -0.054316 0.011721 6.26680 6.33809 18.11639 0.062365 0.017114 0.130946 1.03346 8.96910 20.07115 -0.000283 0.130002 -0.057588 5.75648 7.59051 18.89844 0.101273 0.126879 -0.054169 1.55379 7.61927 19.43545 0.012013 -0.300958 0.342026 1.57124 2.23978 17.81111 0.043010 -0.022584 -0.004881 0.72232 1.58378 16.63909 -0.011703 0.030418 -0.032869 3.78115 22.99698 18.32421 0.029525 -0.030457 0.051365 5.13789 22.23665 18.32358 -0.005669 0.093442 0.077078 -1.33255 24.95834 15.23433 -0.032493 0.010000 -0.013731 0.15947 25.16327 14.77176 0.000112 0.018645 0.006305 7.48862 1.78419 16.86317 0.039671 0.053890 0.016565 7.17834 0.29206 17.16743 -0.027778 -0.055846 0.042532 5.97023 4.54599 16.52427 0.032137 0.020714 -0.004160 4.60250 5.20379 17.03685 -0.018900 0.028528 -0.024633 8.65176 8.05084 9.18034 0.042238 -0.072002 0.074635 4.69260 9.87470 10.39907 -0.028144 0.041969 -0.044392 5.66612 6.63887 14.22262 0.015072 -0.015699 0.007485 1.78380 18.96515 11.32282 0.090824 -0.026562 -0.068967 5.74975 2.76755 18.99550 -0.082604 -0.111967 -0.071993 7.59720 20.78380 9.18034 0.042238 -0.072002 0.074635 -0.95195 17.39186 16.71729 0.111645 0.013297 -0.062662 3.63805 22.60766 10.39907 -0.028144 0.041969 -0.044392 2.67423 15.65352 15.22313 -0.016187 0.009809 -0.001362 4.61156 19.37183 14.22262 0.015072 -0.015699 0.007485 2.83836 6.23220 11.32282 0.090824 -0.026562 -0.068967 4.69519 15.50051 18.99550 -0.082604 -0.111967 -0.071993 1.77724 12.56523 18.88336 -0.077058 0.136140 0.111772 0.10261 4.65891 16.71729 0.111645 0.013297 -0.062662 3.72879 2.92057 15.22313 -0.016187 0.009809 -0.001362 0.72268 25.29818 18.88336 -0.077058 0.136140 0.111772 1.53865 9.55472 10.34193 0.069184 0.054096 -0.125582 7.69487 10.51400 11.05161 -0.056388 0.006271 0.017231 2.84504 5.96373 15.40058 -0.011200 -0.011832 0.086429 4.71996 19.56961 10.09138 0.022116 0.105204 -0.094009 2.89049 3.56992 18.18533 -0.005993 0.010036 0.127919 0.48409 22.28768 10.34193 0.069184 0.054096 -0.125582 5.90138 15.91969 15.38617 0.008357 0.008144 0.032624 6.64031 23.24695 11.05161 -0.056388 0.006271 0.017231 -0.30802 14.89510 14.54909 -0.021323 -0.025399 0.081406 1.79048 18.69668 15.40058 -0.011200 -0.011832 0.086429 5.77452 6.83666 10.09138 0.022116 0.105204 -0.094009 1.83594 16.30288 18.18533 -0.005993 0.010036 0.127919 4.42707 11.66448 19.98750 0.018771 -0.039431 0.018858 6.95594 3.18673 15.38617 0.008357 0.008144 0.032624 0.74654 2.16215 14.54909 -0.021323 -0.025399 0.081406 3.37251 24.39744 19.98750 0.018771 -0.039431 0.018858 ----------------------------------------------------------------------------------- total drift: 0.160394 -0.247672 -0.014101 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.4426293007 eV energy without entropy= -1367.4426293007 energy(sigma->0) = -1367.44262930 d Force = 0.1728127E+00[ 0.870E-01, 0.259E+00] d Energy = 0.1741913E+00-0.138E-02 d Force = 0.3876970E+02[ 0.392E+02, 0.383E+02] d Ewald = 0.3877182E+02-0.212E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.174191 1 .order -0.172813 -0.258592 -0.087033 (g-gl).g = 0.773E+00 g.g = 0.644E+00 gl.gl = 0.862E+00 g(Force) = 0.644E+00 g(Stress)= 0.000E+00 ortho = 0.567E-01 gamma = 0.89681 trial = 0.37219 opt step = 0.54848 (harmonic = 0.56100) maximal distance =0.04168515 next E = -1367.463388 (d E = -0.19495) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4101647E-02 (-0.1138523E+01) number of electron 1120.0000013 magnetization augmentation part 70.0404459 magnetization free energy = -0.134657327251E+04 energy without entropy= -0.134657327251E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2489259E-01 (-0.3027203E-01) number of electron 1120.0000013 magnetization augmentation part 70.0386495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9878 0.9878 free energy = -0.134659816510E+04 energy without entropy= -0.134659816510E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1819276E-02 (-0.9466762E-03) number of electron 1120.0000013 magnetization augmentation part 70.0389712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 1.1282 1.5100 free energy = -0.134659634583E+04 energy without entropy= -0.134659634583E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.5970254E-03 (-0.4623384E-03) number of electron 1120.0000013 magnetization augmentation part 70.0392548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2977 1.9044 0.9943 0.9943 free energy = -0.134659574880E+04 energy without entropy= -0.134659574880E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.3052839E-04 (-0.7612358E-04) number of electron 1120.0000013 magnetization augmentation part 70.0392548 magnetization free energy = -0.134659571827E+04 energy without entropy= -0.134659571827E+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 -43.6115 2 -42.5193 3 -43.6115 4 -42.5648 5 -42.8587 6 -43.0928 7 -42.7682 8 -42.5193 9 -42.8587 10 -42.5648 11 -42.8587 12 -42.5999 13 -43.0928 14 -42.7682 15 -42.8587 16 -42.5999 17 -97.9699 18 -98.7130 19 -98.5852 20 -97.6855 21 -97.9699 22 -98.3164 23 -98.7197 24 -98.7130 25 -98.5852 26 -97.6855 27 -98.6260 28 -98.3164 29 -98.7197 30 -98.4554 31 -98.6260 32 -98.4554 33 -77.5682 34 -77.7229 35 -77.8061 36 -77.1100 37 -78.8827 38 -77.5682 39 -77.8874 40 -78.4040 41 -78.1858 42 -78.1522 43 -77.1755 44 -78.1750 45 -78.3044 46 -76.8925 47 -78.4993 48 -77.9520 49 -77.6430 50 -77.7229 51 -78.0400 52 -78.3021 53 -77.8061 54 -77.9550 55 -78.4595 56 -78.2651 57 -78.1807 58 -77.5669 59 -77.1100 60 -77.6463 61 -78.0563 62 -78.5544 63 -78.5201 64 -78.5081 65 -78.9216 66 -78.2071 67 -78.3903 68 -77.3796 69 -78.8827 70 -78.7887 71 -79.3834 72 -78.3062 73 -78.6862 74 -79.5695 75 -77.5273 76 -77.8874 77 -78.4040 78 -78.0126 79 -78.1858 80 -78.1522 81 -77.1755 82 -78.1395 83 -78.1750 84 -78.3043 85 -76.8925 86 -78.0959 87 -78.4993 88 -77.9520 89 -77.6430 90 -78.2929 91 -78.0400 92 -78.3021 93 -78.1867 94 -77.9550 95 -78.4595 96 -78.1330 97 -78.2651 98 -78.1807 99 -77.5669 100 -78.1606 101 -77.6463 102 -78.0563 103 -77.7694 104 -78.5544 105 -78.7452 106 -78.5702 107 -79.0293 108 -78.5201 109 -78.5081 110 -78.9216 111 -78.6980 112 -78.2071 113 -78.3903 114 -77.3796 115 -78.3920 116 -78.7887 117 -79.3834 118 -78.9693 119 -78.3062 120 -78.6862 121 -79.5695 122 -78.6503 123 -77.5273 124 -78.6003 125 -78.0126 126 -78.1395 127 -78.0959 128 -78.2929 129 -78.1867 130 -78.1330 131 -78.1606 132 -77.7694 133 -78.7452 134 -78.5702 135 -79.0293 136 -78.6980 137 -78.3920 138 -78.9693 139 -78.6503 140 -78.6003 141 -42.6371 142 -42.1964 143 -41.6970 144 -42.5552 145 -41.8182 146 -41.6408 147 -41.3937 148 -41.7069 149 -42.0299 150 -43.0773 151 -41.6390 152 -41.9060 153 -41.1634 154 -41.8579 155 -41.7177 156 -41.0515 157 -42.6371 158 -42.4788 159 -42.9711 160 -42.1964 161 -42.2076 162 -42.6792 163 -41.4426 164 -42.1567 165 -43.5839 166 -41.7636 167 -42.1512 168 -42.6653 169 -41.2576 170 -41.5762 171 -41.6970 172 -42.2093 173 -42.5552 174 -42.6640 175 -41.5561 176 -43.1395 177 -42.5410 178 -42.0990 179 -41.8182 180 -41.6408 181 -41.3937 182 -41.7166 183 -41.7069 184 -42.0299 185 -43.0773 186 -42.2279 187 -41.6390 188 -41.9060 189 -41.1634 190 -41.6029 191 -41.8579 192 -41.7177 193 -41.0515 194 -42.0242 195 -42.4788 196 -42.9711 197 -42.7249 198 -42.2076 199 -42.6792 200 -42.4547 201 -41.4426 202 -42.1567 203 -43.5839 204 -42.1584 205 -41.7636 206 -42.1512 207 -42.6653 208 -41.9723 209 -41.2576 210 -42.1135 211 -41.5762 212 -42.2490 213 -42.2093 214 -42.6640 215 -41.5561 216 -43.1396 217 -42.5410 218 -42.0990 219 -41.7166 220 -42.2279 221 -41.6029 222 -42.0242 223 -42.7250 224 -42.4547 225 -42.1584 226 -41.9723 227 -42.1135 228 -42.2490 229 -39.3520 230 -38.5492 231 -38.5376 232 -38.5137 233 -38.6431 234 -39.3520 235 -38.8971 236 -38.5492 237 -38.6299 238 -38.5376 239 -38.5137 240 -38.6431 241 -38.6764 242 -38.8971 243 -38.6299 244 -38.6764 245 -96.6424 246 -96.3305 247 -96.6698 248 -96.8453 249 -96.6953 250 -96.6424 251 -97.3876 252 -96.3305 253 -96.8897 254 -96.6698 255 -96.8453 256 -96.6953 257 -96.2074 258 -97.3876 259 -96.8897 260 -96.2074 E-fermi : -3.2270 XC(G=0): -4.2010 alpha+bet : -3.4415 Fermi energy: -3.2269557542 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0534 2.00000 2 -32.0534 2.00000 3 -31.6144 2.00000 4 -31.6144 2.00000 5 -31.4163 2.00000 6 -31.4163 2.00000 7 -31.3721 2.00000 8 -31.3721 2.00000 9 -31.3681 2.00000 10 -31.3681 2.00000 11 -31.2749 2.00000 12 -31.2749 2.00000 13 -31.2664 2.00000 14 -31.2664 2.00000 15 -31.2373 2.00000 16 -31.2373 2.00000 17 -27.1373 2.00000 18 -27.1372 2.00000 19 -27.1326 2.00000 20 -27.1326 2.00000 21 -26.9758 2.00000 22 -26.9757 2.00000 23 -26.9643 2.00000 24 -26.9643 2.00000 25 -26.8459 2.00000 26 -26.8459 2.00000 27 -26.6707 2.00000 28 -26.6707 2.00000 29 -26.3331 2.00000 30 -26.3331 2.00000 31 -26.0529 2.00000 32 -26.0529 2.00000 33 -24.2268 2.00000 34 -24.2268 2.00000 35 -24.0272 2.00000 36 -24.0272 2.00000 37 -23.6927 2.00000 38 -23.6926 2.00000 39 -23.6745 2.00000 40 -23.6745 2.00000 41 -23.5636 2.00000 42 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0.208E+00 -.391E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.49580 15.30397 9.90146 0.040462 0.016203 0.223899 -0.49615 6.35581 12.76960 0.019821 0.014602 0.048618 2.55036 2.57101 9.90146 0.040462 0.016203 0.223899 1.35630 10.15072 15.91749 -0.045454 -0.051263 -0.096948 6.01660 15.35726 9.90128 0.016344 -0.021413 0.123532 8.51604 7.60252 18.87403 -0.025374 -0.185001 0.081340 3.73801 12.70378 12.79580 -0.043402 0.156984 -0.120089 -1.55071 19.08876 12.76960 0.019821 0.014602 0.048618 7.96026 14.01189 19.00964 -0.058018 -0.021957 -0.081517 0.30174 22.88368 15.91749 -0.045454 -0.051263 -0.096948 7.07116 2.62431 9.90128 0.016344 -0.021413 0.123532 6.08639 10.21881 15.97390 0.010490 -0.117188 -0.046105 7.46148 20.33547 18.87403 -0.025374 -0.185001 0.081340 4.79257 -0.02917 12.79580 -0.043402 0.156984 -0.120089 9.01482 1.27894 19.00964 -0.058018 -0.021957 -0.081517 5.03183 22.95176 15.97390 0.010490 -0.117188 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0.008818 -0.040490 0.56018 18.08239 14.01551 -0.001919 -0.013496 -0.025685 6.89717 0.17879 20.32083 -0.013880 0.075854 -0.020686 7.77298 8.68248 12.00552 -0.019830 -0.063500 0.028664 -0.30219 16.80993 13.64356 0.014330 0.001996 0.000893 7.68086 1.04169 21.41274 -0.040888 0.097553 0.059758 2.59387 7.86568 16.38030 0.003255 0.037281 0.008161 4.94581 17.59698 9.17904 0.001898 0.095733 -0.062989 2.58219 5.14525 19.79796 0.001865 0.290623 -0.235073 1.23105 8.01087 17.09953 0.099230 0.008863 0.079930 6.32066 17.43659 8.45798 -0.198150 -0.186684 0.072394 1.20010 5.72366 20.12827 0.238178 0.060294 0.032980 8.80534 0.36209 10.47436 -0.071938 -0.007924 0.010334 7.73995 10.47166 13.78441 -0.008696 -0.004458 0.030207 -0.27493 15.03719 11.86686 -0.059087 -0.043232 -0.035236 7.27707 0.32125 10.80837 0.098939 0.027665 -0.063958 6.24949 10.86717 13.50174 0.054843 -0.025639 0.067857 1.16891 14.48409 12.16850 -0.254771 -0.022488 -0.209755 1.04211 8.40671 11.85364 -0.049372 -0.063034 0.090269 6.50070 17.09887 13.75646 0.048044 0.062997 0.021719 0.84404 0.85310 21.25757 -0.000142 0.010365 0.031024 1.29388 8.37842 13.38870 -0.068907 -0.102722 0.010755 6.21154 17.09841 12.23745 -0.050657 -0.039107 -0.011257 0.88148 2.36889 20.87061 -0.134916 0.401540 0.032909 2.59591 8.22665 9.00296 0.098920 -0.062971 -0.054759 3.92170 7.44638 8.63352 -0.043923 -0.036577 0.068184 0.71389 23.99503 11.57869 0.029841 0.175330 0.099539 5.71168 14.18500 14.01782 -0.041170 -0.055354 -0.094695 -0.09089 24.96823 12.50478 0.006818 -0.085264 0.087004 6.50503 13.11854 13.19493 -0.023244 -0.058914 0.008665 5.20904 19.06904 18.12019 0.133398 0.121498 0.222971 -0.02485 21.70470 20.06880 0.011008 0.094758 -0.079300 4.70291 20.32811 18.89639 0.140968 0.115265 -0.053646 0.49670 20.34142 19.44885 -0.020301 -0.252530 0.346435 5.88718 20.13502 11.61401 -0.001768 0.008818 -0.040490 1.61474 5.34944 14.01551 -0.001919 -0.013496 -0.025685 5.84262 12.91174 20.32083 -0.013880 0.075854 -0.020686 0.51776 14.97179 17.81085 0.010941 -0.053749 -0.010720 6.71843 21.41543 12.00552 -0.019830 -0.063500 0.028664 0.75237 4.07698 13.64356 0.014330 0.001996 0.000893 6.62630 13.77465 21.41274 -0.040888 0.097553 0.059758 -0.33286 14.31634 16.63780 -0.009761 0.029891 -0.020216 1.53931 20.59864 16.38030 0.003255 0.037281 0.008161 6.00037 4.86403 9.17904 0.001898 0.095733 -0.062989 1.52763 17.87820 19.79796 0.001865 0.290623 -0.235073 4.83549 10.26540 18.32660 0.044363 -0.058845 0.028394 0.17649 20.74383 17.09953 0.099230 0.008863 0.079930 7.37521 4.70364 8.45798 -0.198150 -0.186684 0.072394 0.14554 18.45661 20.12827 0.238178 0.060294 0.032980 6.19315 9.50634 18.32617 -0.021141 0.089379 0.062938 6.68539 23.20461 13.78441 -0.008696 -0.004458 0.030207 0.77963 2.30424 11.86686 -0.059087 -0.043232 -0.035236 -0.27805 12.22523 15.23391 -0.037358 0.007860 -0.012382 5.19493 23.60013 13.50174 0.054843 -0.025639 0.067857 2.22347 1.75113 12.16850 -0.254771 -0.022488 -0.209755 1.21350 12.43063 14.77221 0.006136 0.019661 0.004477 -0.01245 21.13966 11.85364 -0.049372 -0.063034 0.090269 7.55526 4.36591 13.75646 0.048044 0.062997 0.021719 -0.21052 13.58606 21.25757 -0.000142 0.010365 0.031024 6.43325 14.51589 16.86256 0.045969 0.081139 0.002366 0.23932 21.11138 13.38870 -0.068907 -0.102722 0.010755 7.26610 4.36546 12.23745 -0.050657 -0.039107 -0.011257 -0.17308 15.10185 20.87061 -0.134916 0.401540 0.032909 6.12283 13.02585 17.16720 -0.025671 -0.065694 0.046371 1.54135 20.95960 9.00296 0.098920 -0.062971 -0.054759 4.91644 17.27942 16.52418 0.024774 0.045531 0.017695 2.86714 20.17934 8.63352 -0.043923 -0.036577 0.068184 3.54817 17.93790 17.03644 0.003338 0.031808 -0.022550 6.76624 1.45204 14.01782 -0.041170 -0.055354 -0.094695 7.55959 0.38558 13.19493 -0.023244 -0.058914 0.008665 6.26360 6.33609 18.12019 0.133398 0.121498 0.222971 1.02971 8.97174 20.06880 0.011008 0.094758 -0.079300 5.75747 7.59516 18.89639 0.140968 0.115265 -0.053646 1.55126 7.60846 19.44885 -0.020301 -0.252530 0.346435 1.57232 2.23884 17.81085 0.010941 -0.053749 -0.010720 0.72170 1.58338 16.63780 -0.009761 0.029891 -0.020216 3.78093 22.99835 18.32660 0.044363 -0.058845 0.028394 5.13859 22.23930 18.32617 -0.021141 0.089379 0.062938 -1.33261 24.95819 15.23391 -0.037358 0.007860 -0.012382 0.15895 25.16358 14.77221 0.006136 0.019661 0.004477 7.48781 1.78294 16.86256 0.045969 0.081139 0.002366 7.17739 0.29289 17.16720 -0.025671 -0.065694 0.046371 5.97100 4.54646 16.52418 0.024774 0.045531 0.017695 4.60272 5.20495 17.03644 0.003338 0.031808 -0.022550 8.65856 8.04899 9.18640 0.030054 -0.069421 0.068943 4.68848 9.87703 10.39708 -0.019182 0.043190 -0.041081 5.66628 6.63923 14.22298 0.016633 -0.014184 0.008735 1.78380 18.96791 11.31790 0.088068 -0.029000 -0.061902 5.75091 2.76711 18.99345 -0.074628 -0.105699 -0.063446 7.60400 20.78194 9.18640 0.030054 -0.069421 0.068943 -0.94929 17.39135 16.71861 0.107754 0.016635 -0.063672 3.63392 22.60999 10.39708 -0.019182 0.043190 -0.041081 2.67375 15.65363 15.22384 -0.017969 0.006944 -0.000241 4.61172 19.37219 14.22298 0.016633 -0.014184 0.008735 2.83836 6.23496 11.31790 0.088068 -0.029000 -0.061902 4.69635 15.50006 18.99345 -0.074628 -0.105699 -0.063446 1.77620 12.56717 18.88009 -0.073979 0.134057 0.118855 0.10527 4.65840 16.71861 0.107754 0.016635 -0.063672 3.72831 2.92068 15.22384 -0.017969 0.006944 -0.000241 0.72164 25.30012 18.88009 -0.073979 0.134057 0.118855 1.53894 9.55547 10.34303 0.068200 0.054803 -0.124519 7.69046 10.51282 11.05251 -0.052323 0.005755 0.015598 2.84511 5.96298 15.40255 -0.008758 -0.015165 0.085672 4.72222 19.57434 10.08583 0.018919 0.103037 -0.094588 2.89294 3.56667 18.18860 -0.017053 0.011126 0.128916 0.48438 22.28842 10.34303 0.068200 0.054803 -0.124519 5.90144 15.92018 15.38609 0.006213 0.008792 0.034039 6.63590 23.24577 11.05251 -0.052323 0.005755 0.015598 -0.30831 14.89468 14.54954 -0.020421 -0.026155 0.082199 1.79055 18.69594 15.40255 -0.008758 -0.015165 0.085672 5.77677 6.84139 10.08583 0.018919 0.103037 -0.094588 1.83838 16.29962 18.18860 -0.017053 0.011126 0.128916 4.42367 11.66611 19.98909 0.025305 -0.036917 0.016125 6.95599 3.18723 15.38609 0.006213 0.008792 0.034039 0.74625 2.16173 14.54954 -0.020421 -0.026155 0.082199 3.36911 24.39906 19.98909 0.025305 -0.036917 0.016125 ----------------------------------------------------------------------------------- total drift: 0.156302 -0.184080 0.021482 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.4643112456 eV energy without entropy= -1367.4643112456 energy(sigma->0) = -1367.46431125 d Force = 0.2150930E-01[ 0.180E-02, 0.412E-01] d Energy = 0.2168194E-01-0.173E-03 d Force = 0.1867250E+02[ 0.188E+02, 0.186E+02] d Ewald = 0.1867277E+02-0.266E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7770851E-01 (-0.4971092E+01) number of electron 1120.0000003 magnetization augmentation part 70.0159834 magnetization free energy = -0.134667345731E+04 energy without entropy= -0.134667345731E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1126838E+00 (-0.1290734E+00) number of electron 1120.0000003 magnetization augmentation part 70.0307274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8786 0.8786 free energy = -0.134678614112E+04 energy without entropy= -0.134678614112E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6702135E-02 (-0.3247867E-02) number of electron 1120.0000003 magnetization augmentation part 70.0187215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4252 1.0182 1.8322 free energy = -0.134677943899E+04 energy without entropy= -0.134677943899E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.2509164E-02 (-0.2943755E-02) number of electron 1120.0000003 magnetization augmentation part 70.0088374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 2.0738 0.8881 0.8881 free energy = -0.134677692982E+04 energy without entropy= -0.134677692982E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3398978E-03 (-0.5066254E-03) number of electron 1120.0000003 magnetization augmentation part 70.0110788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3138 2.4344 0.8787 0.9710 0.9710 free energy = -0.134677658993E+04 energy without entropy= -0.134677658993E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1297457E-04 (-0.2180953E-03) number of electron 1120.0000003 magnetization augmentation part 70.0125757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 2.5108 0.9962 0.9962 0.9779 0.9779 free energy = -0.134677660290E+04 energy without entropy= -0.134677660290E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7910369E-04 (-0.1651993E-04) number of electron 1120.0000003 magnetization augmentation part 70.0125757 magnetization free energy = -0.134677668200E+04 energy without entropy= -0.134677668200E+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 -43.5650 2 -42.5365 3 -43.5650 4 -42.5646 5 -42.8687 6 -43.0837 7 -42.7746 8 -42.5365 9 -42.8254 10 -42.5646 11 -42.8687 12 -42.6071 13 -43.0837 14 -42.7746 15 -42.8254 16 -42.6071 17 -97.9840 18 -98.7105 19 -98.6164 20 -97.7007 21 -97.9840 22 -98.3179 23 -98.7383 24 -98.7105 25 -98.6164 26 -97.7007 27 -98.6382 28 -98.3179 29 -98.7383 30 -98.4613 31 -98.6382 32 -98.4613 33 -77.5667 34 -77.7338 35 -77.8009 36 -77.1304 37 -78.8924 38 -77.5667 39 -77.8868 40 -78.4169 41 -78.1892 42 -78.1910 43 -77.1708 44 -78.1698 45 -78.3273 46 -76.9822 47 -78.4853 48 -77.9211 49 -77.6229 50 -77.7338 51 -78.0316 52 -78.3131 53 -77.8009 54 -77.9657 55 -78.4863 56 -78.2647 57 -78.2485 58 -77.5476 59 -77.1304 60 -77.6472 61 -78.0567 62 -78.5697 63 -78.5294 64 -78.5231 65 -78.9085 66 -78.1994 67 -78.3756 68 -77.4712 69 -78.8924 70 -78.7978 71 -79.4030 72 -78.3313 73 -78.7088 74 -79.4545 75 -77.5568 76 -77.8868 77 -78.4169 78 -78.0130 79 -78.1892 80 -78.1910 81 -77.1708 82 -78.1488 83 -78.1698 84 -78.3273 85 -76.9822 86 -78.1026 87 -78.4853 88 -77.9211 89 -77.6229 90 -78.3134 91 -78.0316 92 -78.3131 93 -78.2079 94 -77.9657 95 -78.4863 96 -78.1300 97 -78.2647 98 -78.2485 99 -77.5476 100 -78.1690 101 -77.6472 102 -78.0567 103 -77.7722 104 -78.5697 105 -78.7540 106 -78.5753 107 -78.9728 108 -78.5294 109 -78.5231 110 -78.9085 111 -78.7010 112 -78.1994 113 -78.3756 114 -77.4712 115 -78.4036 116 -78.7978 117 -79.4030 118 -78.9915 119 -78.3313 120 -78.7088 121 -79.4545 122 -78.6627 123 -77.5568 124 -78.6037 125 -78.0130 126 -78.1488 127 -78.1026 128 -78.3134 129 -78.2079 130 -78.1300 131 -78.1690 132 -77.7722 133 -78.7540 134 -78.5753 135 -78.9728 136 -78.7010 137 -78.4036 138 -78.9915 139 -78.6627 140 -78.6037 141 -42.6469 142 -42.2282 143 -41.7405 144 -42.5664 145 -41.8229 146 -41.6543 147 -41.3809 148 -41.7139 149 -42.0316 150 -43.0798 151 -41.6396 152 -41.9176 153 -41.1924 154 -41.8501 155 -41.6844 156 -41.1201 157 -42.6469 158 -42.4892 159 -43.0018 160 -42.2282 161 -42.2319 162 -42.7330 163 -41.4640 164 -42.1832 165 -43.4237 166 -41.8028 167 -42.1771 168 -42.4023 169 -41.3010 170 -41.5866 171 -41.7405 172 -42.2394 173 -42.5664 174 -42.6709 175 -41.5521 176 -43.0319 177 -42.5354 178 -41.9471 179 -41.8229 180 -41.6543 181 -41.3810 182 -41.6990 183 -41.7139 184 -42.0316 185 -43.0798 186 -42.2345 187 -41.6396 188 -41.9176 189 -41.1924 190 -41.6196 191 -41.8501 192 -41.6844 193 -41.1201 194 -42.0363 195 -42.4892 196 -43.0018 197 -42.7320 198 -42.2319 199 -42.7330 200 -42.4802 201 -41.4640 202 -42.1832 203 -43.4237 204 -42.1740 205 -41.8028 206 -42.1771 207 -42.4023 208 -41.9790 209 -41.3010 210 -42.0936 211 -41.5866 212 -42.2415 213 -42.2394 214 -42.6709 215 -41.5521 216 -43.0319 217 -42.5354 218 -41.9471 219 -41.6990 220 -42.2345 221 -41.6196 222 -42.0363 223 -42.7320 224 -42.4802 225 -42.1740 226 -41.9790 227 -42.0935 228 -42.2415 229 -39.3439 230 -38.5517 231 -38.5470 232 -38.5277 233 -38.6594 234 -39.3439 235 -38.8998 236 -38.5517 237 -38.6403 238 -38.5470 239 -38.5277 240 -38.6594 241 -38.6771 242 -38.8998 243 -38.6403 244 -38.6771 245 -96.6592 246 -96.3366 247 -96.6803 248 -96.8492 249 -96.7148 250 -96.6592 251 -97.3933 252 -96.3366 253 -96.9137 254 -96.6803 255 -96.8492 256 -96.7148 257 -96.2066 258 -97.3933 259 -96.9137 260 -96.2066 E-fermi : -3.2388 XC(G=0): -4.2072 alpha+bet : -3.4415 Fermi energy: -3.2387519526 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0463 2.00000 2 -32.0463 2.00000 3 -31.6170 2.00000 4 -31.6170 2.00000 5 -31.4167 2.00000 6 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-0.104464 6.66158 0.71823 13.36528 -0.032117 -0.013574 0.016957 6.56623 7.07735 18.74382 -0.220745 -0.182508 -0.103554 0.76035 8.19622 19.54990 0.052584 -0.058207 0.123753 0.89731 1.50725 17.60601 0.090972 0.056621 -0.073640 4.29423 22.31584 17.82455 0.061692 0.074886 0.086799 -0.55019 24.49030 14.88799 -0.010112 0.017654 0.007778 7.57954 1.09954 17.57028 0.019541 -0.075451 -0.090902 5.58231 5.26001 17.09998 -0.017849 -0.041505 0.018964 7.74543 13.08824 10.47799 -0.039599 -0.011460 0.003103 6.21878 13.04988 10.80330 0.010451 -0.029435 -0.035084 1.76665 11.26394 11.57651 0.032369 0.092491 0.027223 0.96342 12.22608 12.51047 0.022747 -0.088160 0.087104 6.94015 7.40385 11.61005 0.015575 0.008425 -0.035220 0.56266 18.08224 14.01668 0.000639 -0.013584 -0.024512 6.89876 0.17727 20.32214 0.015978 0.101722 -0.005542 7.77102 8.68218 12.00607 -0.013936 -0.062320 0.023923 -0.30254 16.80976 13.64492 0.036018 0.061232 -0.015604 7.67693 1.05207 21.41079 -0.020737 0.097706 0.109201 2.59671 7.86644 16.38135 0.007751 0.038210 0.002496 4.94845 17.60176 9.16772 -0.051152 0.117963 -0.012032 2.58919 5.16070 19.78627 -0.067895 0.435890 -0.213957 1.23642 8.01045 17.10370 0.086846 0.006617 0.095660 6.32273 17.42990 8.45609 -0.210082 -0.203451 0.064443 1.20688 5.72421 20.14968 0.245460 0.055642 0.014514 8.79999 0.35529 10.47799 -0.039599 -0.011460 0.003103 7.74033 10.47236 13.78532 -0.005480 -0.007629 0.026129 -0.27405 15.03526 11.86983 -0.145399 -0.009730 -0.053745 7.27334 0.31693 10.80330 0.010451 -0.029435 -0.035084 6.25019 10.86487 13.50329 0.000455 -0.023030 0.008566 1.15368 14.47738 12.17576 -0.122951 -0.049104 -0.167224 1.04247 8.40857 11.85494 -0.047199 -0.076673 0.096828 6.50387 17.10308 13.75626 0.046401 0.049565 0.036281 0.84011 0.85342 21.26097 0.039685 0.284073 -0.173963 1.29151 8.37560 13.38860 -0.045836 -0.079653 0.057549 6.21066 17.09864 12.23871 -0.062930 -0.057200 -0.030460 0.85789 2.39312 20.86397 -0.116134 -0.028564 -0.047687 2.59804 8.22787 8.99511 0.060408 -0.047041 -0.037909 3.91669 7.43713 8.63861 -0.055772 -0.053750 0.053119 0.71209 23.99690 11.57651 0.032369 0.092491 0.027223 5.70983 14.18377 14.01604 -0.021217 -0.008298 -0.049716 -0.09114 24.95904 12.51047 0.022747 -0.088160 0.087104 6.50289 13.11364 13.19728 -0.024694 -0.054286 0.012234 5.20500 19.06720 18.13178 0.161831 0.140925 0.231200 -0.03216 21.71169 20.06267 -0.031376 -0.139222 -0.231123 4.70742 20.33949 18.89133 0.132969 0.118187 -0.055485 0.49127 20.31526 19.48187 -0.150010 -0.113728 0.340743 5.88559 20.13680 11.61005 0.015575 0.008425 -0.035220 1.61721 5.34928 14.01668 0.000639 -0.013584 -0.024512 5.84421 12.91023 20.32214 0.015978 0.101722 -0.005542 0.52011 14.96894 17.81012 -0.063472 -0.116859 -0.023626 6.71646 21.41513 12.00607 -0.013936 -0.062320 0.023923 0.75202 4.07681 13.64492 0.036018 0.061232 -0.015604 6.62238 13.78503 21.41079 -0.020737 0.097706 0.109201 -0.33430 14.31609 16.63485 -0.010264 0.032671 -0.023957 1.54215 20.59939 16.38135 0.007751 0.038210 0.002496 6.00301 4.86880 9.16772 -0.051152 0.117963 -0.012032 1.53463 17.89365 19.78627 -0.067895 0.435890 -0.213957 4.83585 10.26709 18.33188 0.011454 -0.029716 0.041998 0.18186 20.74340 17.10370 0.086846 0.006617 0.095660 7.37729 4.69694 8.45609 -0.210082 -0.203451 0.064443 0.15232 18.45717 20.14968 0.245460 0.055642 0.014514 6.19417 9.51324 18.33250 -0.018963 0.089554 0.051365 6.68578 23.20531 13.78532 -0.005480 -0.007629 0.026129 0.78051 2.30231 11.86983 -0.145399 -0.009730 -0.053745 -0.27884 12.22508 15.23286 -0.005356 -0.021144 -0.025342 5.19563 23.59782 13.50329 0.000455 -0.023030 0.008566 2.20824 1.74443 12.17576 -0.122951 -0.049104 -0.167224 1.21256 12.43161 14.77319 0.012916 0.014035 0.006496 -0.01209 21.14153 11.85494 -0.047199 -0.076673 0.096828 7.55843 4.37013 13.75626 0.046401 0.049565 0.036281 -0.21445 13.58638 21.26097 0.039685 0.284073 -0.173963 6.43245 14.51484 16.86139 0.057388 0.098899 -0.005341 0.23695 21.10855 13.38860 -0.045836 -0.079653 0.057549 7.26522 4.36569 12.23871 -0.062930 -0.057200 -0.030460 -0.19667 15.12608 20.86397 -0.116134 -0.028564 -0.047687 6.12046 13.02634 17.16756 -0.015629 -0.063335 0.044860 1.54348 20.96082 8.99511 0.060408 -0.047041 -0.037909 4.91842 17.28117 16.52433 0.002697 0.102022 0.064844 2.86213 20.17008 8.63861 -0.055772 -0.053750 0.053119 3.54868 17.94079 17.03522 0.052255 0.039628 -0.019936 6.76438 1.45082 14.01604 -0.021217 -0.008298 -0.049716 7.55745 0.38068 13.19728 -0.024694 -0.054286 0.012234 6.25956 6.33425 18.13178 0.161831 0.140925 0.231200 1.02240 8.97873 20.06267 -0.031376 -0.139222 -0.231123 5.76198 7.60654 18.89133 0.132969 0.118187 -0.055485 1.54583 7.58230 19.48187 -0.150010 -0.113728 0.340743 1.57466 2.23599 17.81012 -0.063472 -0.116859 -0.023626 0.72026 1.58313 16.63485 -0.010264 0.032671 -0.023957 3.78130 23.00005 18.33188 0.011454 -0.029716 0.041998 5.13961 22.24619 18.33250 -0.018963 0.089554 0.051365 -1.33340 24.95804 15.23286 -0.005356 -0.021144 -0.025342 0.15800 25.16457 14.77319 0.012916 0.014035 0.006496 7.48701 1.78188 16.86139 0.057388 0.098899 -0.005341 7.17502 0.29338 17.16756 -0.015629 -0.063335 0.044860 5.97298 4.54822 16.52433 0.002697 0.102022 0.064844 4.60324 5.20784 17.03522 0.052255 0.039628 -0.019936 8.67273 8.04404 9.19978 0.014148 -0.058438 0.049724 4.67987 9.88247 10.39235 -0.003022 0.048339 -0.033010 5.66691 6.63970 14.22385 0.014971 -0.011014 0.010222 1.78537 18.97293 11.30695 0.107375 -0.032342 -0.042490 5.75191 2.76434 18.98821 -0.063726 -0.123810 -0.062307 7.61817 20.77700 9.19978 0.014148 -0.058438 0.049724 -0.94204 17.39062 16.72010 0.099710 0.023109 -0.050474 3.62531 22.61543 10.39235 -0.003022 0.048339 -0.033010 2.67248 15.65398 15.22527 -0.014238 0.007225 0.004429 4.61235 19.37265 14.22385 0.014971 -0.011014 0.010222 2.83993 6.23997 11.30695 0.107375 -0.032342 -0.042490 4.69735 15.49729 18.98821 -0.063726 -0.123810 -0.062307 1.77279 12.57344 18.87566 -0.070281 0.138161 0.127534 0.11252 4.65767 16.72010 0.099710 0.023109 -0.050474 3.72704 2.92102 15.22527 -0.014238 0.007225 0.004429 0.71823 25.30640 18.87566 -0.070281 0.138161 0.127534 1.54073 9.55794 10.34302 0.060789 0.052161 -0.119774 7.68070 10.51055 11.05461 -0.040875 0.009486 0.014316 2.84510 5.96122 15.40803 -0.002848 -0.017745 0.085722 4.72707 19.58567 10.07303 0.009292 0.095993 -0.098726 2.89754 3.56035 18.19745 -0.030966 0.018038 0.128025 0.48617 22.29090 10.34302 0.060789 0.052161 -0.119774 5.90166 15.92133 15.38655 0.003580 0.016027 0.033499 6.62614 23.24351 11.05461 -0.040875 0.009486 0.014316 -0.30925 14.89337 14.55191 -0.016865 -0.022808 0.064801 1.79054 18.69418 15.40803 -0.002848 -0.017745 0.085722 5.78163 6.85271 10.07303 0.009292 0.095993 -0.098726 1.84298 16.29330 18.19745 -0.030966 0.018038 0.128025 4.41730 11.66870 19.99254 0.032905 -0.024789 0.014540 6.95622 3.18837 15.38655 0.003580 0.016027 0.033499 0.74531 2.16042 14.55191 -0.016865 -0.022808 0.064801 3.36274 24.40166 19.99254 0.032905 -0.024789 0.014540 ----------------------------------------------------------------------------------- total drift: 0.000095 -0.261136 0.050575 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.6423979712 eV energy without entropy= -1367.6423979712 energy(sigma->0) = -1367.64239797 d Force = 0.1781800E+00[ 0.134E+00, 0.223E+00] d Energy = 0.1780867E+00 0.933E-04 d Force = 0.7428634E+02[ 0.747E+02, 0.738E+02] d Ewald = 0.7428953E+02-0.319E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.178087 1 .order -0.178180 -0.222837 -0.133523 (g-gl).g = 0.615E+00 g.g = 0.593E+00 gl.gl = 0.644E+00 g(Force) = 0.593E+00 g(Stress)= 0.000E+00 ortho = 0.102E-01 gamma = 0.95507 trial = 0.36983 opt step = 0.92272 (harmonic = 0.92272) maximal distance =0.08239902 next E = -1367.742300 (d E = -0.27799) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1307398E+00 (-0.1110513E+02) number of electron 1119.9999948 magnetization augmentation part 69.9773458 magnetization free energy = -0.134664586312E+04 energy without entropy= -0.134664586312E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2532734E+00 (-0.2917152E+00) number of electron 1119.9999948 magnetization augmentation part 70.0032454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8750 0.8750 free energy = -0.134689913649E+04 energy without entropy= -0.134689913649E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1599250E-01 (-0.7198521E-02) number of electron 1119.9999948 magnetization augmentation part 69.9811187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 1.0385 1.7578 free energy = -0.134688314398E+04 energy without entropy= -0.134688314398E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.6313354E-02 (-0.6203686E-02) number of electron 1119.9999948 magnetization augmentation part 69.9635016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2921 2.0505 0.9130 0.9130 free energy = -0.134687683063E+04 energy without entropy= -0.134687683063E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.6583322E-03 (-0.1058071E-02) number of electron 1119.9999948 magnetization augmentation part 69.9677160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3214 2.4383 0.8792 0.9840 0.9840 free energy = -0.134687617230E+04 energy without entropy= -0.134687617230E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7021461E-04 (-0.4182650E-03) number of electron 1119.9999948 magnetization augmentation part 69.9694568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3028 2.5266 0.9992 0.9992 0.9945 0.9945 free energy = -0.134687624251E+04 energy without entropy= -0.134687624251E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.1726248E-03 (-0.3377021E-04) number of electron 1119.9999948 magnetization augmentation part 69.9703905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 2.7284 0.9684 0.9684 1.3024 1.3024 0.7803 free energy = -0.134687641514E+04 energy without entropy= -0.134687641514E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.2853398E-03 (-0.1358393E-04) number of electron 1119.9999948 magnetization augmentation part 69.9707151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 2.7048 1.6902 0.9985 0.9985 1.2644 0.9793 0.8973 free energy = -0.134687670047E+04 energy without entropy= -0.134687670047E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2602536E-03 (-0.5121341E-05) number of electron 1119.9999948 magnetization augmentation part 69.9705915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 2.6327 2.0888 1.2575 1.2575 0.9823 0.9823 0.8847 0.8652 free energy = -0.134687696073E+04 energy without entropy= -0.134687696073E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2404785E-03 (-0.2720477E-05) number of electron 1119.9999948 magnetization augmentation part 69.9705585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 2.5513 2.5513 1.4162 1.4162 0.9630 0.9630 0.9356 0.9356 0.8405 free energy = -0.134687720121E+04 energy without entropy= -0.134687720121E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2399640E-03 (-0.2805832E-05) number of electron 1119.9999948 magnetization augmentation part 69.9705371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4586 3.1835 2.6413 1.7853 0.9862 0.9862 1.2077 1.2077 1.0136 0.7872 0.7872 free energy = -0.134687744117E+04 energy without entropy= -0.134687744117E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1915115E-03 (-0.2720223E-05) number of electron 1119.9999948 magnetization augmentation part 69.9705162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 4.1786 2.6457 1.8142 0.9717 0.9717 1.2777 1.2777 1.1226 0.8675 0.8675 0.6195 free energy = -0.134687763268E+04 energy without entropy= -0.134687763268E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1037081E-03 (-0.1222810E-05) number of electron 1119.9999948 magnetization augmentation part 69.9704903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5186 4.5627 2.6800 1.9979 0.9773 0.9773 1.3568 1.3294 0.9704 0.9704 0.9823 0.8386 0.5799 free energy = -0.134687773639E+04 energy without entropy= -0.134687773639E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5872450E-04 (-0.5339136E-06) number of electron 1119.9999948 magnetization augmentation part 69.9704903 magnetization free energy = -0.134687779512E+04 energy without entropy= -0.134687779512E+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 -43.5033 2 -42.5705 3 -43.5033 4 -42.5682 5 -42.8862 6 -43.0772 7 -42.7907 8 -42.5705 9 -42.7698 10 -42.5682 11 -42.8862 12 -42.6206 13 -43.0772 14 -42.7907 15 -42.7698 16 -42.6206 17 -98.0066 18 -98.7127 19 -98.6615 20 -97.7379 21 -98.0066 22 -98.3247 23 -98.7717 24 -98.7127 25 -98.6615 26 -97.7379 27 -98.6541 28 -98.3247 29 -98.7717 30 -98.4732 31 -98.6541 32 -98.4732 33 -77.5670 34 -77.7550 35 -77.7943 36 -77.1629 37 -78.9137 38 -77.5670 39 -77.8901 40 -78.4427 41 -78.2000 42 -78.2501 43 -77.1800 44 -78.1690 45 -78.3589 46 -77.1346 47 -78.4708 48 -77.8738 49 -77.6124 50 -77.7550 51 -78.0237 52 -78.3371 53 -77.7943 54 -77.9874 55 -78.5299 56 -78.2695 57 -78.3500 58 -77.5298 59 -77.1629 60 -77.6529 61 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4.9091 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.022 9.765 0.000 -0.004 -0.002 -0.000 -0.012 -0.005 9.765 31.328 -0.000 -0.022 -0.009 -0.000 -0.045 -0.019 0.000 -0.000 6.808 -0.000 0.003 10.293 -0.001 0.005 -0.004 -0.022 -0.000 6.814 0.001 -0.001 10.305 0.002 -0.002 -0.009 0.003 0.001 6.809 0.005 0.002 10.294 -0.000 -0.000 10.293 -0.001 0.005 14.592 -0.001 0.009 -0.012 -0.045 -0.001 10.305 0.002 -0.001 14.613 0.004 -0.005 -0.019 0.005 0.002 10.294 0.009 0.004 14.595 0.003 0.008 -0.006 -0.002 -0.001 -0.007 -0.002 -0.001 -0.001 -0.001 -0.014 0.000 -0.002 -0.016 0.000 -0.002 0.004 0.010 0.000 -0.016 0.004 0.001 -0.019 0.005 0.001 0.003 -0.002 -0.005 -0.015 -0.002 -0.006 -0.017 0.000 0.001 -0.000 -0.001 -0.006 -0.000 -0.001 -0.007 total augmentation occupancy for first ion, spin component: 1 0.933 -0.044 0.005 0.072 0.027 -0.001 -0.009 -0.004 -0.042 0.008 -0.049 -0.005 -0.007 -0.044 0.002 -0.001 -0.003 -0.001 0.000 0.000 0.000 0.002 -0.000 0.003 0.000 0.001 0.005 -0.001 0.128 0.005 -0.021 -0.015 -0.000 0.002 0.012 0.000 -0.007 0.030 0.010 0.072 -0.003 0.005 0.075 -0.005 -0.001 -0.008 0.000 0.033 -0.007 0.016 -0.007 0.011 0.027 -0.001 -0.021 -0.005 0.119 0.002 0.000 -0.013 0.017 0.030 -0.012 0.020 0.003 -0.001 0.000 -0.015 -0.001 0.002 0.002 0.000 -0.000 -0.001 0.000 0.001 -0.003 -0.001 -0.009 0.000 -0.000 -0.008 0.000 0.000 0.001 -0.000 -0.004 0.001 -0.002 0.001 -0.001 -0.004 0.000 0.002 0.000 -0.013 -0.000 -0.000 0.001 -0.002 -0.003 0.001 -0.002 -0.000 -0.042 0.002 0.012 0.033 0.017 -0.001 -0.004 -0.002 0.048 0.000 0.014 0.004 0.012 0.008 -0.000 0.000 -0.007 0.030 0.000 0.001 -0.003 0.000 0.020 -0.004 0.005 -0.002 -0.049 0.003 -0.007 0.016 -0.012 0.001 -0.002 0.001 0.014 -0.004 0.018 -0.008 0.005 -0.005 0.000 0.030 -0.007 0.020 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20655.02260 9.43120 -191.84067 -7.02558 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.10354 -24.04253 -20.88239 0.80660 0.99552 0.75320 ------------------------------------------------------------------------------------- Total -4.36111 -23.07841 -7.33352 7.49220 3.36083 -1.89114 in kB -1.02055 -5.40064 -1.71614 1.75327 0.78648 -0.44255 external pressure = -2.71 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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-0.281795 -0.005531 8.47553 11.95183 19.13136 -0.083840 -0.051111 -0.107249 2.89252 21.11769 12.77793 0.034691 0.026272 0.053368 4.53430 4.38229 12.96288 0.198273 0.079844 -0.254260 3.50943 13.65836 17.02119 0.065114 0.016487 -0.116164 0.80478 24.77971 12.17920 -0.107266 0.129449 0.091833 5.60565 13.45062 13.36490 -0.059029 -0.079625 -0.057810 5.51064 19.80793 18.76025 -0.305338 -0.173874 -0.120461 -0.29798 20.91949 19.55216 0.342238 0.091861 0.347132 6.58161 20.45041 12.25061 -0.032130 -0.049948 -0.173572 0.96139 5.00066 13.34336 0.042497 -0.150565 0.092433 6.50069 13.69118 20.45420 -0.064107 -0.147765 -0.186886 -0.16193 14.23835 17.60178 0.251167 0.168182 -0.062824 1.01434 21.24647 16.90804 0.063899 -0.007001 -0.046730 6.54522 4.18916 8.69822 0.420638 -0.018711 -0.120322 1.09479 18.76102 20.03608 -0.163267 -0.516812 0.181872 5.34994 9.58723 17.83333 0.116263 0.030865 0.064934 5.90081 23.62019 14.19194 0.084471 0.017835 0.097903 1.51539 1.80640 11.46472 0.051804 0.100702 0.135386 0.50567 11.75612 14.88918 -0.076731 0.082891 0.007708 -0.15517 20.55973 12.66667 0.067179 0.069511 -0.235269 7.66547 4.92747 12.94042 0.042011 0.024671 0.007883 -0.04133 14.21562 20.52436 -0.530439 0.250557 0.445023 6.53187 13.83075 17.56665 -0.055492 -0.131574 -0.121816 1.87759 20.10553 8.62458 -0.038798 0.025566 0.030930 4.52991 17.99612 17.10458 -0.057374 -0.135408 -0.066992 1.75495 24.09985 16.64361 -0.033603 -0.005776 -0.070135 6.58679 23.86382 16.98056 -0.022219 -0.005739 0.216301 -0.77394 23.32635 17.71071 0.115122 -0.087729 -0.067648 6.92733 22.32319 18.86344 -0.152015 0.163501 -0.069976 4.18265 0.14147 14.76527 -0.033017 0.052428 -0.062398 4.00619 24.77434 16.05951 -0.075673 0.087573 -0.068489 7.42098 24.68478 19.13136 -0.083840 -0.051111 -0.107249 4.56399 0.92541 17.02119 0.065114 0.016487 -0.116164 6.66020 0.71767 13.36490 -0.059029 -0.079625 -0.057810 6.56520 7.07498 18.76025 -0.305338 -0.173874 -0.120461 0.75658 8.18654 19.55216 0.342238 0.091861 0.347132 0.89263 1.50540 17.60178 0.251167 0.168182 -0.062824 4.29538 22.32018 17.83333 0.116263 0.030865 0.064934 -0.54889 24.48908 14.88918 -0.076731 0.082891 0.007708 7.58643 1.09780 17.56665 -0.055492 -0.131574 -0.121816 5.58447 5.26316 17.10458 -0.057374 -0.135408 -0.066992 7.73745 13.07807 10.48340 0.006061 -0.017434 -0.006649 6.21319 13.04342 10.79572 -0.120969 -0.114669 0.005627 1.76397 11.26674 11.57326 0.035060 -0.037500 -0.083714 0.96304 12.21234 12.51897 0.065842 -0.098122 0.080588 6.93779 7.40651 11.60412 0.041269 0.005798 -0.027235 0.56636 18.08201 14.01844 0.004015 -0.014943 -0.022520 6.90114 0.17500 20.32409 0.062948 0.142340 0.014714 7.76809 8.68172 12.00690 -0.006116 -0.066740 0.018751 -0.30307 16.80951 13.64697 0.068409 0.148149 -0.039517 7.67106 1.06759 21.40787 0.002676 0.095742 0.136234 2.60095 7.86757 16.38292 0.014098 0.038969 -0.005828 4.95239 17.60889 9.15079 -0.125578 0.148148 0.056512 2.59965 5.18380 19.76879 -0.169509 0.635119 -0.191057 1.24444 8.00981 17.10992 0.069406 0.004348 0.119666 6.32583 17.41989 8.45328 -0.229976 -0.228410 0.052751 1.21702 5.72504 20.18170 0.358893 0.080260 -0.030344 8.79201 0.34512 10.48340 0.006061 -0.017434 -0.006649 7.74091 10.47341 13.78669 -0.001597 -0.013192 0.020420 -0.27273 15.03238 11.87427 -0.276217 0.043054 -0.083535 7.26775 0.31047 10.79572 -0.120969 -0.114669 0.005627 6.25124 10.86143 13.50560 -0.081966 -0.021402 -0.080064 1.13092 14.46736 12.18661 0.062831 -0.092390 -0.109356 1.04302 8.41136 11.85689 -0.044211 -0.097769 0.106829 6.50862 17.10938 13.75597 0.042528 0.029099 0.058601 0.83423 0.85390 21.26606 0.085392 0.674452 -0.469979 1.28796 8.37138 13.38846 -0.012221 -0.045768 0.128837 6.20936 17.09899 12.24059 -0.081850 -0.083791 -0.058329 0.82263 2.42934 20.85403 -0.086237 -0.585349 -0.127037 2.60122 8.22969 8.98338 0.011880 -0.044515 -0.023603 3.90920 7.42329 8.64622 -0.074419 -0.081371 0.030965 0.70941 23.99970 11.57326 0.035060 -0.037500 -0.083714 5.70706 14.18194 14.01338 0.008548 0.063721 0.020498 -0.09152 24.94530 12.51897 0.065842 -0.098122 0.080588 6.49969 13.10632 13.20079 -0.030369 -0.048160 0.019137 5.19896 19.06444 18.14910 0.201412 0.170017 0.242102 -0.04310 21.72214 20.05351 -0.090017 -0.500763 -0.440608 4.71416 20.35650 18.88376 0.150683 0.099991 -0.064626 0.48316 20.27614 19.53124 -0.364250 0.140018 0.289780 5.88323 20.13947 11.60412 0.041269 0.005798 -0.027235 1.62092 5.34906 14.01844 0.004015 -0.014943 -0.022520 5.84658 12.90796 20.32409 0.062948 0.142340 0.014714 0.52362 14.96468 17.80904 -0.177081 -0.211183 -0.042424 6.71353 21.41468 12.00690 -0.006116 -0.066740 0.018751 0.75149 4.07656 13.64697 0.068409 0.148149 -0.039517 6.61650 13.80054 21.40787 0.002676 0.095742 0.136234 -0.33644 14.31571 16.63043 -0.011242 0.035648 -0.026712 1.54639 20.60053 16.38292 0.014098 0.038969 -0.005828 6.00695 4.87593 9.15079 -0.125578 0.148148 0.056512 1.54509 17.91676 19.76879 -0.169509 0.635119 -0.191057 4.83640 10.26962 18.33978 -0.039115 0.013285 0.063922 0.18988 20.74277 17.10992 0.069406 0.004348 0.119666 7.38039 4.68693 8.45328 -0.229976 -0.228410 0.052751 0.16246 18.45800 20.18170 0.358893 0.080260 -0.030344 6.19569 9.52355 18.34196 -0.016535 0.091687 0.033905 6.68635 23.20636 13.78669 -0.001597 -0.013192 0.020420 0.78182 2.29942 11.87427 -0.276217 0.043054 -0.083535 -0.28001 12.22485 15.23129 0.042092 -0.065794 -0.042999 5.19668 23.59439 13.50560 -0.081966 -0.021402 -0.080064 2.18548 1.73441 12.18661 0.062831 -0.092390 -0.109356 1.21114 12.43308 14.77466 0.022228 0.004332 0.010743 -0.01154 21.14431 11.85689 -0.044211 -0.097769 0.106829 7.56318 4.37643 13.75597 0.042528 0.029099 0.058601 -0.22033 13.58685 21.26606 0.085392 0.674452 -0.469979 6.43126 14.51326 16.85964 0.074551 0.121627 -0.014064 0.23341 21.10434 13.38846 -0.012221 -0.045768 0.128837 7.26391 4.36603 12.24059 -0.081850 -0.083791 -0.058329 -0.23193 15.16230 20.85403 -0.086237 -0.585349 -0.127037 6.11692 13.02707 17.16811 0.001272 -0.058107 0.045314 1.54666 20.96264 8.98338 0.011880 -0.044515 -0.023603 4.92138 17.28380 16.52454 -0.029031 0.182215 0.133680 2.85465 20.15625 8.64622 -0.074419 -0.081371 0.030965 3.54945 17.94511 17.03339 0.123692 0.049690 -0.015218 6.76162 1.44899 14.01338 0.008548 0.063721 0.020498 7.55425 0.37336 13.20079 -0.030369 -0.048160 0.019137 6.25352 6.33149 18.14910 0.201412 0.170017 0.242102 1.01146 8.98919 20.05351 -0.090017 -0.500763 -0.440608 5.76872 7.62355 18.88376 0.150683 0.099991 -0.064626 1.53772 7.54319 19.53124 -0.364250 0.140018 0.289780 1.57817 2.23172 17.80904 -0.177081 -0.211183 -0.042424 0.71812 1.58275 16.63043 -0.011242 0.035648 -0.026712 3.78184 23.00258 18.33978 -0.039115 0.013285 0.063922 5.14114 22.25650 18.34196 -0.016535 0.091687 0.033905 -1.33457 24.95781 15.23129 0.042092 -0.065794 -0.042999 0.15659 25.16604 14.77466 0.022228 0.004332 0.010743 7.48582 1.78030 16.85964 0.074551 0.121627 -0.014064 7.17148 0.29412 17.16811 0.001272 -0.058107 0.045314 5.97594 4.55084 16.52454 -0.029031 0.182215 0.133680 4.60401 5.21215 17.03339 0.123692 0.049690 -0.015218 8.69390 8.03664 9.21978 -0.002709 -0.058834 0.024998 4.66700 9.89060 10.38529 0.024954 0.046018 -0.021572 5.66785 6.64039 14.22515 0.011917 -0.003868 0.010369 1.78772 18.98042 11.29058 0.130353 -0.034555 0.002671 5.75339 2.76019 18.98038 -0.044708 -0.143932 -0.061962 7.63934 20.76960 9.21978 -0.002709 -0.058834 0.024998 -0.93120 17.38953 16.72234 0.084725 0.029247 -0.034307 3.61244 22.62356 10.38529 0.024954 0.046018 -0.021572 2.67057 15.65449 15.22740 -0.010769 0.004624 0.008325 4.61329 19.37335 14.22515 0.011917 -0.003868 0.010369 2.84227 6.24747 11.29058 0.130353 -0.034555 0.002671 4.69884 15.49315 18.98038 -0.044708 -0.143932 -0.061962 1.76770 12.58283 18.86904 -0.061542 0.131543 0.141434 0.12336 4.65657 16.72234 0.084725 0.029247 -0.034307 3.72513 2.92154 15.22740 -0.010769 0.004624 0.008325 0.71314 25.31579 18.86904 -0.061542 0.131543 0.141434 1.54341 9.56163 10.34301 0.048775 0.047251 -0.110977 7.66610 10.50716 11.05774 -0.025319 0.014644 0.016078 2.84508 5.95859 15.41622 0.005434 -0.022709 0.087007 4.73434 19.60259 10.05389 -0.009773 0.083053 -0.095529 2.90441 3.55089 18.21069 -0.050829 0.034910 0.127397 0.48885 22.29459 10.34301 0.048775 0.047251 -0.110977 5.90200 15.92304 15.38724 -0.001000 0.027796 0.033257 6.61154 23.24012 11.05774 -0.025319 0.014644 0.016078 -0.31065 14.89142 14.55545 -0.012340 -0.018951 0.038038 1.79052 18.69155 15.41622 0.005434 -0.022709 0.087007 5.78890 6.86964 10.05389 -0.009773 0.083053 -0.095529 1.84986 16.28385 18.21069 -0.050829 0.034910 0.127397 4.40778 11.67258 19.99771 0.046850 -0.008486 0.010520 6.95656 3.19008 15.38724 -0.001000 0.027796 0.033257 0.74391 2.15846 14.55545 -0.012340 -0.018951 0.038038 3.35322 24.40554 19.99771 0.046850 -0.008486 0.010520 ----------------------------------------------------------------------------------- total drift: -0.074208 -0.125242 -0.000796 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.7379723297 eV energy without entropy= -1367.7379723297 energy(sigma->0) = -1367.73797233 d Force = 0.9684289E-01[-0.593E-02, 0.200E+00] d Energy = 0.9557436E-01 0.127E-02 d Force = 0.1126595E+03[ 0.114E+03, 0.112E+03] d Ewald = 0.1126724E+03-0.129E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9176740E-01 (-0.3203876E+01) number of electron 1119.9999902 magnetization augmentation part 69.9879417 magnetization free energy = -0.134696950379E+04 energy without entropy= -0.134696950379E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7054986E-01 (-0.8213350E-01) number of electron 1119.9999902 magnetization augmentation part 69.9933803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8552 0.8552 free energy = -0.134704005365E+04 energy without entropy= -0.134704005365E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3517960E-02 (-0.2237161E-02) number of electron 1119.9999902 magnetization augmentation part 69.9848010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2744 1.2327 1.3160 free energy = -0.134703653569E+04 energy without entropy= -0.134703653569E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1565795E-02 (-0.1455427E-02) number of electron 1119.9999902 magnetization augmentation part 69.9822524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2504 1.8464 0.9865 0.9184 free energy = -0.134703496990E+04 energy without entropy= -0.134703496990E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.1529240E-03 (-0.2378019E-03) number of electron 1119.9999902 magnetization augmentation part 69.9822833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 2.4707 1.0171 1.0171 0.8384 free energy = -0.134703481697E+04 energy without entropy= -0.134703481697E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.4787234E-04 (-0.8133249E-04) number of electron 1119.9999902 magnetization augmentation part 69.9822833 magnetization free energy = -0.134703486485E+04 energy without entropy= -0.134703486485E+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 -43.4873 2 -42.5728 3 -43.4873 4 -42.5666 5 -42.8803 6 -43.0962 7 -42.7913 8 -42.5728 9 -42.7534 10 -42.5666 11 -42.8803 12 -42.6334 13 -43.0962 14 -42.7913 15 -42.7533 16 -42.6334 17 -98.0135 18 -98.7185 19 -98.6633 20 -97.7614 21 -98.0135 22 -98.3248 23 -98.7796 24 -98.7185 25 -98.6633 26 -97.7614 27 -98.6620 28 -98.3248 29 -98.7796 30 -98.4712 31 -98.6620 32 -98.4712 33 -77.5577 34 -77.7641 35 -77.8049 36 -77.1732 37 -78.9123 38 -77.5577 39 -77.9017 40 -78.4434 41 -78.2142 42 -78.2611 43 -77.2332 44 -78.1772 45 -78.3707 46 -77.0970 47 -78.4700 48 -77.9006 49 -77.6467 50 -77.7641 51 -78.0264 52 -78.3828 53 -77.8049 54 -77.9761 55 -78.5181 56 -78.2654 57 -78.3101 58 -77.5422 59 -77.1732 60 -77.6483 61 -78.0582 62 -78.6055 63 -78.5526 64 -78.5604 65 -78.8829 66 -78.1946 67 -78.3505 68 -77.7110 69 -78.9123 70 -78.8228 71 -79.4609 72 -78.3904 73 -78.7478 74 -79.2035 75 -77.6150 76 -77.9017 77 -78.4434 78 -78.0228 79 -78.2142 80 -78.2611 81 -77.2332 82 -78.1673 83 -78.1772 84 -78.3707 85 -77.0970 86 -78.1307 87 -78.4700 88 -77.9006 89 -77.6467 90 -78.3527 91 -78.0264 92 -78.3828 93 -78.2262 94 -77.9761 95 -78.5181 96 -78.1369 97 -78.2654 98 -78.3101 99 -77.5422 100 -78.1775 101 -77.6483 102 -78.0582 103 -77.7747 104 -78.6055 105 -78.7727 106 -78.6094 107 -78.8516 108 -78.5526 109 -78.5604 110 -78.8829 111 -78.7189 112 -78.1946 113 -78.3505 114 -77.7110 115 -78.4373 116 -78.8228 117 -79.4609 118 -79.0392 119 -78.3904 120 -78.7478 121 -79.2035 122 -78.6879 123 -77.6150 124 -78.6069 125 -78.0228 126 -78.1673 127 -78.1307 128 -78.3527 129 -78.2262 130 -78.1369 131 -78.1775 132 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-41.3876 210 -42.0799 211 -41.6068 212 -42.2423 213 -42.2900 214 -42.6855 215 -41.6206 216 -42.8969 217 -42.5483 218 -41.6404 219 -41.7152 220 -42.2531 221 -41.6555 222 -42.0813 223 -42.7674 224 -42.5297 225 -42.1936 226 -42.0054 227 -42.0799 228 -42.2423 229 -39.3173 230 -38.5571 231 -38.5688 232 -38.5476 233 -38.6897 234 -39.3173 235 -38.9163 236 -38.5571 237 -38.6639 238 -38.5688 239 -38.5476 240 -38.6897 241 -38.6806 242 -38.9163 243 -38.6639 244 -38.6806 245 -96.6892 246 -96.3510 247 -96.7058 248 -96.8552 249 -96.7487 250 -96.6892 251 -97.4034 252 -96.3510 253 -96.9651 254 -96.7058 255 -96.8552 256 -96.7487 257 -96.1986 258 -97.4034 259 -96.9651 260 -96.1986 E-fermi : -3.3799 XC(G=0): -4.2009 alpha+bet : -3.4415 Fermi energy: -3.3799078442 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0215 2.00000 2 -32.0215 2.00000 3 -31.6334 2.00000 4 -31.6334 2.00000 5 -31.4207 2.00000 6 -31.4207 2.00000 7 -31.4163 2.00000 8 -31.4163 2.00000 9 -31.4032 2.00000 10 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5.90143 23.62055 14.19277 0.039203 0.015591 0.076646 1.51522 1.80849 11.46498 -0.071246 0.122509 0.079768 0.50563 11.75626 14.88987 -0.037005 0.069771 -0.019003 -0.15362 20.55887 12.66388 0.062644 0.024196 -0.126909 7.66826 4.92822 12.93890 0.014512 -0.013291 -0.013288 -0.05588 14.22568 20.52906 -0.408456 0.299795 0.168680 6.53494 13.82862 17.56362 -0.055999 -0.079304 -0.115519 1.87264 20.09994 8.62973 0.006758 0.008857 0.013628 4.53050 17.99650 17.10636 -0.046313 -0.099331 -0.035868 1.75532 24.10015 16.64003 -0.036078 -0.025561 -0.048334 6.58743 23.86278 16.98196 -0.026089 0.000167 0.188487 -0.77269 23.32329 17.70858 0.105218 -0.092586 -0.036131 6.92637 22.32443 18.86527 -0.133720 0.115486 -0.073091 4.18434 0.14202 14.76212 -0.030192 0.042716 -0.011622 4.00765 24.77497 16.05561 -0.052719 0.042537 -0.038403 7.42307 24.68247 19.13237 -0.060466 -0.063437 -0.139746 4.56644 0.92603 17.01655 0.057445 -0.005462 -0.083241 6.65894 0.71663 13.36416 -0.060196 -0.060736 -0.052733 6.56181 7.07211 18.76769 -0.164872 -0.051182 -0.016154 0.75781 8.18235 19.55657 0.197155 -0.098588 0.218899 0.89254 1.50600 17.59898 0.207843 0.093037 -0.071693 4.29707 22.32273 17.83852 0.076782 0.027820 0.022074 -0.54893 24.48922 14.88987 -0.037005 0.069771 -0.019003 7.58950 1.09566 17.56362 -0.055999 -0.079304 -0.115519 5.58506 5.26354 17.10636 -0.046313 -0.099331 -0.035868 7.73334 13.07260 10.48616 0.017177 -0.016080 -0.009400 6.20915 13.03898 10.79182 -0.147812 -0.127927 0.019115 1.76289 11.26785 11.57077 0.039911 -0.045344 -0.094709 0.96346 12.20426 12.52415 0.014580 -0.091645 0.106849 6.93694 7.40796 11.60078 0.022901 -0.010657 -0.055022 0.56833 18.08175 14.01915 0.015427 -0.017919 -0.010138 6.90297 0.17515 20.32525 0.041742 0.101865 0.012165 7.76650 8.68086 12.00750 -0.002364 -0.057167 0.008501 -0.30271 16.81076 13.64766 0.061802 0.090545 -0.017469 7.66802 1.07657 21.40761 -0.010636 0.071824 -0.040118 2.60330 7.86853 16.38368 0.032652 0.015915 -0.028002 4.95327 17.61399 9.14248 -0.045599 0.031776 0.000609 2.60353 5.20178 19.75789 -0.086104 0.450550 -0.254293 1.24928 8.00952 17.11429 0.076345 0.010541 0.122015 6.32530 17.41253 8.45230 -0.081419 -0.131938 -0.009542 1.22567 5.72623 20.19812 0.235828 0.007450 -0.019498 8.78790 0.33965 10.48616 0.017177 -0.016080 -0.009400 7.74119 10.47383 13.78760 0.012597 -0.019818 0.012374 -0.27463 15.03127 11.87581 -0.287299 0.043307 -0.109366 7.26370 0.30603 10.79182 -0.147812 -0.127927 0.019115 6.25101 10.85944 13.50606 -0.056084 -0.015311 -0.057630 1.11964 14.46127 12.19124 0.165908 -0.116119 -0.024612 1.04289 8.41190 11.85890 -0.024298 -0.041870 0.025384 6.51149 17.11294 13.75637 0.041216 0.026685 0.053236 0.83196 0.86045 21.26433 0.028204 0.605426 -0.298907 1.28600 8.36875 13.38959 -0.013437 -0.054935 0.104356 6.20791 17.09838 12.24103 -0.068344 -0.063454 -0.028778 0.80343 2.44277 20.84766 -0.104805 -0.584322 -0.049127 2.60299 8.23022 8.97705 -0.021117 -0.019785 -0.007048 3.90460 7.41532 8.65048 -0.067898 -0.092594 0.020087 0.70833 24.00081 11.57077 0.039911 -0.045344 -0.094709 5.70570 14.18158 14.01218 0.014292 0.054176 0.014490 -0.09110 24.93721 12.52415 0.014580 -0.091645 0.106849 6.49774 13.10205 13.20279 -0.033846 -0.045082 0.018699 5.19769 19.06460 18.16040 0.142009 0.054826 0.142854 -0.04964 21.72291 20.04461 0.000537 -0.345041 -0.325829 4.71908 20.36631 18.87921 0.094874 0.111976 -0.072728 0.47552 20.25705 19.55970 -0.340583 0.207894 0.244850 5.88238 20.14091 11.60078 0.022901 -0.010657 -0.055022 1.62289 5.34880 14.01915 0.015427 -0.017919 -0.010138 5.84841 12.90810 20.32525 0.041742 0.101865 0.012165 0.52379 14.96048 17.80808 -0.133971 -0.149188 -0.035051 6.71194 21.41382 12.00750 -0.002364 -0.057167 0.008501 0.75185 4.07781 13.64766 0.061802 0.090545 -0.017469 6.61346 13.80953 21.40761 -0.010636 0.071824 -0.040118 -0.33766 14.31584 16.62788 -0.003065 0.043287 -0.033865 1.54874 20.60148 16.38368 0.032652 0.015915 -0.028002 6.00783 4.88104 9.14248 -0.045599 0.031776 0.000609 1.54897 17.93474 19.75789 -0.086104 0.450550 -0.254293 4.83632 10.27107 18.34450 -0.050481 0.019148 0.064579 0.19472 20.74248 17.11429 0.076345 0.010541 0.122015 7.37985 4.67958 8.45230 -0.081419 -0.131938 -0.009542 0.17111 18.45918 20.19812 0.235828 0.007450 -0.019498 6.19634 9.52978 18.34721 0.031466 0.093153 0.051153 6.68664 23.20679 13.78760 0.012597 -0.019818 0.012374 0.77993 2.29832 11.87581 -0.287299 0.043307 -0.109366 -0.28023 12.22412 15.23006 0.005441 -0.045574 -0.027826 5.19646 23.59239 13.50606 -0.056084 -0.015311 -0.057630 2.17420 1.72831 12.19124 0.165908 -0.116119 -0.024612 1.21061 12.43389 14.77553 0.026421 0.000181 0.013479 -0.01167 21.14486 11.85890 -0.024298 -0.041870 0.025384 7.56605 4.37998 13.75637 0.041216 0.026685 0.053236 -0.22260 13.59341 21.26433 0.028204 0.605426 -0.298907 6.43133 14.51357 16.85860 0.076896 0.099114 -0.005324 0.23144 21.10171 13.38959 -0.013437 -0.054935 0.104356 7.26247 4.36543 12.24103 -0.068344 -0.063454 -0.028778 -0.25113 15.17572 20.84766 -0.104805 -0.584322 -0.049127 6.11508 13.02691 17.16882 -0.008228 -0.084279 0.017031 1.54843 20.96318 8.97705 -0.021117 -0.019785 -0.007048 4.92265 17.28687 16.52590 -0.018187 0.145360 0.105377 2.85005 20.14827 8.65048 -0.067898 -0.092594 0.020087 3.55101 17.94783 17.03230 0.090014 0.042140 -0.023344 6.76025 1.44863 14.01218 0.014292 0.054176 0.014490 7.55230 0.36909 13.20279 -0.033846 -0.045082 0.018699 6.25225 6.33164 18.16040 0.142009 0.054826 0.142854 1.00492 8.98996 20.04461 0.000537 -0.345041 -0.325829 5.77364 7.63335 18.87921 0.094874 0.111976 -0.072728 1.53008 7.52409 19.55970 -0.340583 0.207894 0.244850 1.57835 2.22753 17.80808 -0.133971 -0.149188 -0.035051 0.71689 1.58289 16.62788 -0.003065 0.043287 -0.033865 3.78176 23.00402 18.34450 -0.050481 0.019148 0.064579 5.14178 22.26273 18.34721 0.031466 0.093153 0.051153 -1.33479 24.95708 15.23006 0.005441 -0.045574 -0.027826 0.15606 25.16684 14.77553 0.026421 0.000181 0.013479 7.48589 1.78062 16.85860 0.076896 0.099114 -0.005324 7.16964 0.29395 17.16882 -0.008228 -0.084279 0.017031 5.97721 4.55391 16.52590 -0.018187 0.145360 0.105377 4.60557 5.21487 17.03230 0.090014 0.042140 -0.023344 8.70492 8.03223 9.23045 -0.017255 -0.055325 0.015629 4.66052 9.89527 10.38140 0.031768 0.036463 -0.016008 5.66845 6.64072 14.22592 0.012975 -0.007822 0.009546 1.79016 18.98401 11.28207 0.129383 -0.033878 0.012897 5.75375 2.75668 18.97571 -0.028752 -0.137712 -0.053559 7.65036 20.76519 9.23045 -0.017255 -0.055325 0.015629 -0.92475 17.38923 16.72318 0.074135 0.031227 -0.039675 3.60596 22.62823 10.38140 0.031768 0.036463 -0.016008 2.66948 15.65480 15.22859 -0.007363 0.004478 0.017948 4.61389 19.37368 14.22592 0.012975 -0.007822 0.009546 2.84472 6.25106 11.28207 0.129383 -0.033878 0.012897 4.69920 15.48964 18.97571 -0.028752 -0.137712 -0.053559 1.76447 12.58895 18.86691 -0.057302 0.126271 0.146692 0.12981 4.65628 16.72318 0.074135 0.031227 -0.039675 3.72404 2.92185 15.22859 -0.007363 0.004478 0.017948 0.70991 25.32191 18.86691 -0.057302 0.126271 0.146692 1.54526 9.56400 10.34196 0.044554 0.055088 -0.109276 7.65825 10.50554 11.05953 -0.015896 0.017316 0.016383 2.84512 5.95701 15.42130 0.010138 -0.022077 0.085308 4.73804 19.61220 10.04302 -0.022622 0.066677 -0.102408 2.90753 3.54629 18.21878 -0.057409 0.045857 0.122834 0.49070 22.29696 10.34196 0.044554 0.055088 -0.109276 5.90217 15.92419 15.38790 0.002001 0.025731 0.028544 6.60369 23.23849 11.05953 -0.015896 0.017316 0.016383 -0.31150 14.89022 14.55765 -0.010452 -0.020798 0.027396 1.79056 18.68996 15.42130 0.010138 -0.022077 0.085308 5.79259 6.87924 10.04302 -0.022622 0.066677 -0.102408 1.85297 16.27924 18.21878 -0.057409 0.045857 0.122834 4.40325 11.67453 20.00051 0.043333 -0.006587 0.004243 6.95673 3.19123 15.38790 0.002001 0.025731 0.028544 0.74306 2.15726 14.55765 -0.010452 -0.020798 0.027396 3.34869 24.40748 20.00051 0.043333 -0.006587 0.004243 ----------------------------------------------------------------------------------- total drift: -0.132153 -0.031153 0.155784 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.8918168989 eV energy without entropy= -1367.8918168989 energy(sigma->0) = -1367.89181690 d Force = 0.1530279E+00[ 0.121E+00, 0.185E+00] d Energy = 0.1538446E+00-0.817E-03 d Force = 0.5638500E+02[ 0.567E+02, 0.560E+02] d Ewald = 0.5638487E+02 0.134E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.153845 1 .order -0.153028 -0.184856 -0.121199 (g-gl).g = 0.883E+00 g.g = 0.970E+00 gl.gl = 0.593E+00 g(Force) = 0.970E+00 g(Stress)= 0.000E+00 ortho =-0.107E-01 gamma = 1.48885 trial = 0.19368 opt step = 0.50119 (harmonic = 0.56244) maximal distance =0.07364158 next E = -1367.991299 (d E = -0.25333) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4230115E-01 (-0.8082177E+01) number of electron 1119.9999859 magnetization augmentation part 70.0097068 magnetization free energy = -0.134699251583E+04 energy without entropy= -0.134699251583E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1792373E+00 (-0.2087487E+00) number of electron 1119.9999859 magnetization augmentation part 70.0207717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8508 0.8508 free energy = -0.134717175312E+04 energy without entropy= -0.134717175312E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.8866404E-02 (-0.5692777E-02) number of electron 1119.9999859 magnetization augmentation part 70.0036614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2667 1.2667 1.2667 free energy = -0.134716288672E+04 energy without entropy= -0.134716288672E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.4101652E-02 (-0.3636390E-02) number of electron 1119.9999859 magnetization augmentation part 69.9974169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2454 1.8278 1.0094 0.8991 free energy = -0.134715878507E+04 energy without entropy= -0.134715878507E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.3596873E-03 (-0.5966416E-03) number of electron 1119.9999859 magnetization augmentation part 69.9975383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 2.4741 1.0101 1.0101 0.8480 free energy = -0.134715842538E+04 energy without entropy= -0.134715842538E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1741981E-03 (-0.2206175E-03) number of electron 1119.9999859 magnetization augmentation part 69.9973624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 2.5146 0.9631 0.9631 1.0451 1.0451 free energy = -0.134715859958E+04 energy without entropy= -0.134715859958E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.1080713E-03 (-0.2392911E-04) number of electron 1119.9999859 magnetization augmentation part 69.9981433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 2.6234 1.3155 1.3155 0.9691 0.9691 0.7401 free energy = -0.134715870765E+04 energy without entropy= -0.134715870765E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1530787E-03 (-0.7352084E-05) number of electron 1119.9999859 magnetization augmentation part 69.9981701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3654 2.6830 1.7311 1.0131 1.0131 1.2545 1.0291 0.8339 free energy = -0.134715886073E+04 energy without entropy= -0.134715886073E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1592861E-03 (-0.2560280E-05) number of electron 1119.9999859 magnetization augmentation part 69.9982583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 2.5644 2.2509 1.3011 1.3011 0.9838 0.9838 0.9141 0.8070 free energy = -0.134715902002E+04 energy without entropy= -0.134715902002E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1405278E-03 (-0.1538100E-05) number of electron 1119.9999859 magnetization augmentation part 69.9983142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3964 2.5570 2.5570 1.4843 1.3564 0.9603 0.9603 0.7972 0.9474 0.9474 free energy = -0.134715916054E+04 energy without entropy= -0.134715916054E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1132310E-03 (-0.1105603E-05) number of electron 1119.9999859 magnetization augmentation part 69.9983253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 3.2302 2.5330 1.8595 0.9994 0.9994 1.3173 1.1037 1.1037 0.7963 0.6985 free energy = -0.134715927377E+04 energy without entropy= -0.134715927377E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1068750E-03 (-0.1256145E-05) number of electron 1119.9999859 magnetization augmentation part 69.9983453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4827 3.7074 2.6533 1.6861 1.6861 0.9826 0.9826 1.1265 1.1265 0.9032 0.8363 0.6191 free energy = -0.134715938065E+04 energy without entropy= -0.134715938065E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4733051E-04 (-0.5105324E-06) number of electron 1119.9999859 magnetization augmentation part 69.9983453 magnetization free energy = -0.134715942798E+04 energy without entropy= -0.134715942798E+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 -43.4610 2 -42.5794 3 -43.4610 4 -42.5687 5 -42.8700 6 -43.1328 7 -42.7949 8 -42.5794 9 -42.7242 10 -42.5687 11 -42.8700 12 -42.6589 13 -43.1328 14 -42.7949 15 -42.7242 16 -42.6589 17 -98.0224 18 -98.7328 19 -98.6657 20 -97.8031 21 -98.0224 22 -98.3287 23 -98.7939 24 -98.7328 25 -98.6657 26 -97.8031 27 -98.6762 28 -98.3287 29 -98.7939 30 -98.4709 31 -98.6762 32 -98.4709 33 -77.5373 34 -77.7805 35 -77.8184 36 -77.1908 37 -78.9112 38 -77.5373 39 -77.9241 40 -78.4491 41 -78.2401 42 -78.2746 43 -77.3247 44 -78.1956 45 -78.3822 46 -77.0456 47 -78.4785 48 -77.9452 49 -77.7141 50 -77.7805 51 -78.0327 52 -78.4559 53 -77.8184 54 -77.9636 55 -78.5039 56 -78.2645 57 -78.2525 58 -77.5621 59 -77.1908 60 -77.6460 61 -78.0480 62 -78.6189 63 -78.5644 64 -78.5764 65 -78.8703 66 -78.2013 67 -78.3499 68 -77.8689 69 -78.9112 70 -78.8380 71 -79.4974 72 -78.4207 73 -78.7483 74 -79.1001 75 -77.6413 76 -77.9241 77 -78.4491 78 -78.0374 79 -78.2401 80 -78.2746 81 -77.3246 82 -78.1814 83 -78.1956 84 -78.3822 85 -77.0456 86 -78.1611 87 -78.4785 88 -77.9452 89 -77.7141 90 -78.3707 91 -78.0327 92 -78.4559 93 -78.2002 94 -77.9636 95 -78.5039 96 -78.1523 97 -78.2645 98 -78.2525 99 -77.5621 100 -78.1782 101 -77.6460 102 -78.0480 103 -77.7708 104 -78.6189 105 -78.7731 106 -78.6374 107 -78.8095 108 -78.5644 109 -78.5764 110 -78.8703 111 -78.7390 112 -78.2013 113 -78.3499 114 -77.8689 115 -78.4617 116 -78.8380 117 -79.4974 118 -79.0600 119 -78.4207 120 -78.7483 121 -79.1001 122 -78.6964 123 -77.6413 124 -78.5944 125 -78.0374 126 -78.1814 127 -78.1611 128 -78.3707 129 -78.2002 130 -78.1523 131 -78.1782 132 -77.7708 133 -78.7731 134 -78.6374 135 -78.8095 136 -78.7390 137 -78.4617 138 -79.0600 139 -78.6964 140 -78.5944 141 -42.6657 142 -42.3004 143 -41.8309 144 -42.6385 145 -41.8778 146 -41.7191 147 -41.4012 148 -41.7496 149 -42.1232 150 -42.9337 151 -41.6839 152 -41.8224 153 -41.5845 154 -41.8474 155 -41.7967 156 -41.5320 157 -42.6657 158 -42.5432 159 -43.0971 160 -42.3004 161 -42.2625 162 -42.9894 163 -41.6333 164 -42.2337 165 -43.1831 166 -41.8884 167 -42.1808 168 -41.8183 169 -41.4311 170 -41.6175 171 -41.8309 172 -42.2884 173 -42.6385 174 -42.6837 175 -41.7246 176 -42.9481 177 -42.5713 178 -41.5367 179 -41.8778 180 -41.7191 181 -41.4012 182 -41.7835 183 -41.7496 184 -42.1232 185 -42.9337 186 -42.2681 187 -41.6839 188 -41.8224 189 -41.5845 190 -41.6719 191 -41.8474 192 -41.7967 193 -41.5320 194 -42.1245 195 -42.5432 196 -43.0971 197 -42.8047 198 -42.2625 199 -42.9894 200 -42.5447 201 -41.6333 202 -42.2337 203 -43.1831 204 -42.1872 205 -41.8884 206 -42.1808 207 -41.8183 208 -42.0340 209 -41.4311 210 -42.0946 211 -41.6175 212 -42.2510 213 -42.2884 214 -42.6837 215 -41.7246 216 -42.9481 217 -42.5713 218 -41.5367 219 -41.7835 220 -42.2681 221 -41.6719 222 -42.1245 223 -42.8047 224 -42.5447 225 -42.1872 226 -42.0340 227 -42.0946 228 -42.2510 229 -39.2954 230 -38.5565 231 -38.5786 232 -38.5410 233 -38.6792 234 -39.2954 235 -38.9326 236 -38.5565 237 -38.6705 238 -38.5786 239 -38.5410 240 -38.6792 241 -38.6921 242 -38.9326 243 -38.6705 244 -38.6921 245 -96.6939 246 -96.3541 247 -96.7160 248 -96.8559 249 -96.7509 250 -96.6939 251 -97.3978 252 -96.3541 253 -96.9837 254 -96.7160 255 -96.8559 256 -96.7509 257 -96.1898 258 -97.3978 259 -96.9837 260 -96.1898 E-fermi : -3.3820 XC(G=0): -4.2063 alpha+bet : -3.4415 Fermi energy: -3.3819939556 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0006 2.00000 2 -32.0006 2.00000 3 -31.6496 2.00000 4 -31.6496 2.00000 5 -31.4300 2.00000 6 -31.4300 2.00000 7 -31.4108 2.00000 8 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2.00000 108 -22.4906 2.00000 109 -22.3804 2.00000 110 -22.3804 2.00000 111 -22.3434 2.00000 112 -22.3434 2.00000 113 -22.2100 2.00000 114 -22.2100 2.00000 115 -22.1100 2.00000 116 -22.1100 2.00000 117 -22.0019 2.00000 118 -22.0019 2.00000 119 -21.9719 2.00000 120 -21.9719 2.00000 121 -21.8798 2.00000 122 -21.8798 2.00000 123 -21.8207 2.00000 124 -21.8207 2.00000 125 -17.0422 2.00000 126 -17.0422 2.00000 127 -16.5614 2.00000 128 -16.5614 2.00000 129 -16.4933 2.00000 130 -16.4932 2.00000 131 -16.4677 2.00000 132 -16.4677 2.00000 133 -16.3799 2.00000 134 -16.3799 2.00000 135 -16.3610 2.00000 136 -16.3609 2.00000 137 -15.9448 2.00000 138 -15.9447 2.00000 139 -15.8118 2.00000 140 -15.8118 2.00000 141 -15.5492 2.00000 142 -15.5491 2.00000 143 -15.4350 2.00000 144 -15.4349 2.00000 145 -15.3726 2.00000 146 -15.3725 2.00000 147 -15.1770 2.00000 148 -15.1770 2.00000 149 -15.1405 2.00000 150 -15.1405 2.00000 151 -15.1204 2.00000 152 -15.1204 2.00000 153 -15.0078 2.00000 154 -15.0078 2.00000 155 -14.9886 2.00000 156 -14.9886 2.00000 157 -14.9698 2.00000 158 -14.9698 2.00000 159 -14.9420 2.00000 160 -14.9420 2.00000 161 -14.9290 2.00000 162 -14.9290 2.00000 163 -14.9035 2.00000 164 -14.9033 2.00000 165 -14.8786 2.00000 166 -14.8784 2.00000 167 -14.8690 2.00000 168 -14.8689 2.00000 169 -14.8613 2.00000 170 -14.8612 2.00000 171 -14.8435 2.00000 172 -14.8433 2.00000 173 -14.8403 2.00000 174 -14.8402 2.00000 175 -14.8353 2.00000 176 -14.8351 2.00000 177 -14.8170 2.00000 178 -14.8169 2.00000 179 -14.7955 2.00000 180 -14.7955 2.00000 181 -14.7845 2.00000 182 -14.7844 2.00000 183 -14.7603 2.00000 184 -14.7601 2.00000 185 -14.7501 2.00000 186 -14.7500 2.00000 187 -14.7110 2.00000 188 -14.7109 2.00000 189 -13.1396 2.00000 190 -13.1378 2.00000 191 -13.0847 2.00000 192 -13.0811 2.00000 193 -12.8978 2.00000 194 -12.8912 2.00000 195 -12.8473 2.00000 196 -12.8447 2.00000 197 -12.6778 2.00000 198 -12.6686 2.00000 199 -12.4805 2.00000 200 -12.4786 2.00000 201 -12.3399 2.00000 202 -12.3339 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299 -8.9151 2.00000 300 -8.8859 2.00000 301 -8.8454 2.00000 302 -8.8452 2.00000 303 -8.7574 2.00000 304 -8.7258 2.00000 305 -8.6218 2.00000 306 -8.6194 2.00000 307 -8.5884 2.00000 308 -8.5730 2.00000 309 -8.5548 2.00000 310 -8.5457 2.00000 311 -8.5306 2.00000 312 -8.5238 2.00000 313 -8.5024 2.00000 314 -8.4941 2.00000 315 -8.4718 2.00000 316 -8.4368 2.00000 317 -8.4019 2.00000 318 -8.3832 2.00000 319 -8.3657 2.00000 320 -8.3471 2.00000 321 -8.3110 2.00000 322 -8.2957 2.00000 323 -8.1978 2.00000 324 -8.1945 2.00000 325 -8.1025 2.00000 326 -8.1015 2.00000 327 -8.0130 2.00000 328 -8.0051 2.00000 329 -7.9498 2.00000 330 -7.9473 2.00000 331 -7.8487 2.00000 332 -7.8487 2.00000 333 -7.8037 2.00000 334 -7.8012 2.00000 335 -7.5917 2.00000 336 -7.5914 2.00000 337 -7.4604 2.00000 338 -7.4583 2.00000 339 -7.3587 2.00000 340 -7.3578 2.00000 341 -7.3210 2.00000 342 -7.3168 2.00000 343 -7.2676 2.00000 344 -7.2576 2.00000 345 -7.2490 2.00000 346 -7.2382 2.00000 347 -7.1719 2.00000 348 -7.1704 2.00000 349 -7.1346 2.00000 350 -7.1300 2.00000 351 -7.1046 2.00000 352 -7.1017 2.00000 353 -7.0336 2.00000 354 -7.0336 2.00000 355 -7.0161 2.00000 356 -7.0146 2.00000 357 -6.9768 2.00000 358 -6.9751 2.00000 359 -6.9415 2.00000 360 -6.9408 2.00000 361 -6.9127 2.00000 362 -6.9104 2.00000 363 -6.8799 2.00000 364 -6.8621 2.00000 365 -6.8242 2.00000 366 -6.8177 2.00000 367 -6.7998 2.00000 368 -6.7890 2.00000 369 -6.7609 2.00000 370 -6.7594 2.00000 371 -6.7487 2.00000 372 -6.7401 2.00000 373 -6.7370 2.00000 374 -6.7319 2.00000 375 -6.6943 2.00000 376 -6.6800 2.00000 377 -6.6587 2.00000 378 -6.6437 2.00000 379 -6.6410 2.00000 380 -6.6383 2.00000 381 -6.6028 2.00000 382 -6.5893 2.00000 383 -6.5838 2.00000 384 -6.5830 2.00000 385 -6.5603 2.00000 386 -6.5499 2.00000 387 -6.5328 2.00000 388 -6.5261 2.00000 389 -6.5142 2.00000 390 -6.5071 2.00000 391 -6.4794 2.00000 392 -6.4791 2.00000 393 -6.3842 2.00000 394 -6.3830 2.00000 395 -6.3729 2.00000 396 -6.3714 2.00000 397 -6.3560 2.00000 398 -6.3419 2.00000 399 -6.3367 2.00000 400 -6.3320 2.00000 401 -6.3142 2.00000 402 -6.3022 2.00000 403 -6.2681 2.00000 404 -6.2665 2.00000 405 -6.2602 2.00000 406 -6.2509 2.00000 407 -6.1907 2.00000 408 -6.1903 2.00000 409 -6.0914 2.00000 410 -6.0817 2.00000 411 -6.0782 2.00000 412 -6.0668 2.00000 413 -6.0336 2.00000 414 -6.0274 2.00000 415 -6.0069 2.00000 416 -6.0024 2.00000 417 -5.9738 2.00000 418 -5.9737 2.00000 419 -5.9404 2.00000 420 -5.9394 2.00000 421 -5.9149 2.00000 422 -5.9101 2.00000 423 -5.9023 2.00000 424 -5.8988 2.00000 425 -5.8825 2.00000 426 -5.8772 2.00000 427 -5.8447 2.00000 428 -5.8356 2.00000 429 -5.8151 2.00000 430 -5.8093 2.00000 431 -5.7673 2.00000 432 -5.7612 2.00000 433 -5.7446 2.00000 434 -5.7329 2.00000 435 -5.6801 2.00000 436 -5.6743 2.00000 437 -5.6531 2.00000 438 -5.6410 2.00000 439 -5.6237 2.00000 440 -5.6226 2.00000 441 -5.5696 2.00000 442 -5.5652 2.00000 443 -5.5477 2.00000 444 -5.5396 2.00000 445 -5.5125 2.00000 446 -5.5075 2.00000 447 -5.4466 2.00000 448 -5.4459 2.00000 449 -5.3936 2.00000 450 -5.3930 2.00000 451 -5.3115 2.00000 452 -5.3113 2.00000 453 -5.2817 2.00000 454 -5.2690 2.00000 455 -5.2492 2.00000 456 -5.2444 2.00000 457 -5.2191 2.00000 458 -5.1955 2.00000 459 -5.1777 2.00000 460 -5.1688 2.00000 461 -5.1668 2.00000 462 -5.1424 2.00000 463 -5.1385 2.00000 464 -5.1341 2.00000 465 -5.1047 2.00000 466 -5.0896 2.00000 467 -5.0162 2.00000 468 -5.0157 2.00000 469 -4.9380 2.00000 470 -4.9368 2.00000 471 -4.9001 2.00000 472 -4.8958 2.00000 473 -4.8795 2.00000 474 -4.8768 2.00000 475 -4.8644 2.00000 476 -4.8622 2.00000 477 -4.8488 2.00000 478 -4.8449 2.00000 479 -4.8381 2.00000 480 -4.8087 2.00000 481 -4.8069 2.00000 482 -4.7926 2.00000 483 -4.7919 2.00000 484 -4.7876 2.00000 485 -4.7751 2.00000 486 -4.7737 2.00000 487 -4.7357 2.00000 488 -4.7315 2.00000 489 -4.7134 2.00000 490 -4.7070 2.00000 491 -4.6898 2.00000 492 -4.6839 2.00000 493 -4.6779 2.00000 494 -4.6702 2.00000 495 -4.6656 2.00000 496 -4.6600 2.00000 497 -4.6498 2.00000 498 -4.6461 2.00000 499 -4.6421 2.00000 500 -4.6403 2.00000 501 -4.6270 2.00000 502 -4.6237 2.00000 503 -4.6193 2.00000 504 -4.6026 2.00000 505 -4.5867 2.00000 506 -4.5846 2.00000 507 -4.5575 2.00000 508 -4.5494 2.00000 509 -4.5466 2.00000 510 -4.5430 2.00000 511 -4.5361 2.00000 512 -4.5357 2.00000 513 -4.5246 2.00000 514 -4.5167 2.00000 515 -4.4965 2.00000 516 -4.4819 2.00000 517 -4.4631 2.00000 518 -4.4563 2.00000 519 -4.4317 2.00000 520 -4.4243 2.00000 521 -4.4112 2.00000 522 -4.4085 2.00000 523 -4.4027 2.00000 524 -4.3906 2.00000 525 -4.3806 2.00000 526 -4.3799 2.00000 527 -4.3106 2.00000 528 -4.3046 2.00000 529 -4.2527 2.00000 530 -4.2526 2.00000 531 -4.2434 2.00000 532 -4.2430 2.00000 533 -4.2334 2.00000 534 -4.2285 2.00000 535 -4.2144 2.00000 536 -4.2141 2.00000 537 -4.2094 2.00000 538 -4.2026 2.00000 539 -4.1461 2.00000 540 -4.1439 2.00000 541 -4.1021 2.00000 542 -4.0995 2.00000 543 -4.0881 2.00000 544 -4.0841 2.00000 545 -4.0604 2.00000 546 -4.0592 2.00000 547 -3.9331 2.00000 548 -3.9330 2.00000 549 -3.9289 2.00000 550 -3.9286 2.00000 551 -3.8535 2.00000 552 -3.8526 2.00000 553 -3.7828 2.00000 554 -3.7825 2.00000 555 -3.7805 2.00000 556 -3.7801 2.00000 557 -3.7705 2.00000 558 -3.7702 2.00000 559 -3.6550 2.00000 560 -3.6550 2.00000 561 0.7829 0.00000 562 0.9826 0.00000 563 1.0161 0.00000 564 1.1504 0.00000 565 1.3662 0.00000 566 1.5174 0.00000 567 1.5994 0.00000 568 1.8119 0.00000 569 1.8323 0.00000 570 1.9442 0.00000 571 2.1357 0.00000 572 2.1862 0.00000 573 2.3991 0.00000 574 2.4593 0.00000 575 2.5003 0.00000 576 2.5820 0.00000 577 2.6118 0.00000 578 2.6676 0.00000 579 2.6868 0.00000 580 2.7534 0.00000 581 2.7703 0.00000 582 2.7963 0.00000 583 2.8354 0.00000 584 2.8667 0.00000 585 2.9060 0.00000 586 2.9373 0.00000 587 2.9637 0.00000 588 2.9748 0.00000 589 3.0042 0.00000 590 3.0126 0.00000 591 3.0710 0.00000 592 3.0794 0.00000 593 3.1056 0.00000 594 3.1316 0.00000 595 3.1456 0.00000 596 3.1614 0.00000 597 3.1753 0.00000 598 3.2250 0.00000 599 3.3121 0.00000 600 3.3132 0.00000 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0.078270 -0.151629 -0.081007 2.60968 5.23033 19.74059 0.053988 0.156667 -0.359171 1.25695 8.00906 17.12122 0.089740 0.022831 0.125662 6.32445 17.40085 8.45075 0.170462 0.028592 -0.110750 1.23939 5.72811 20.22418 0.101454 -0.097133 -0.001782 8.78137 0.33097 10.49054 0.033139 -0.014400 -0.012640 7.74165 10.47450 13.78903 0.034236 -0.030076 0.000082 -0.27764 15.02952 11.87824 -0.304984 0.044871 -0.152111 7.25728 0.29898 10.78563 -0.187095 -0.146337 0.040134 6.25066 10.85627 13.50678 -0.016101 -0.004933 -0.021593 1.10173 14.45160 12.19860 0.320599 -0.158159 0.107337 1.04269 8.41276 11.86210 0.006917 0.050857 -0.105647 6.51605 17.11859 13.75700 0.038432 0.022125 0.046543 0.82836 0.87085 21.26157 -0.054561 0.489985 -0.029606 1.28289 8.36458 13.39138 -0.015952 -0.070555 0.064922 6.20561 17.09743 12.24172 -0.046449 -0.030471 0.018736 0.77295 2.46408 20.83755 -0.129823 -0.589592 0.074866 2.60580 8.23107 8.96698 -0.066738 0.003642 0.012671 3.89730 7.40266 8.65724 -0.054771 -0.110570 0.004297 0.70663 24.00257 11.56683 0.047440 -0.058052 -0.112480 5.70353 14.18101 14.01028 0.022467 0.039855 0.007583 -0.09044 24.92438 12.53239 -0.049928 -0.085691 0.144704 6.49464 13.09527 13.20599 -0.042919 -0.039242 0.019668 5.19568 19.06483 18.17834 0.041521 -0.138911 -0.021484 -0.06003 21.72414 20.03049 0.135866 -0.099638 -0.152278 4.72690 20.38187 18.87198 0.036307 0.109772 -0.090693 0.46340 20.22674 19.60489 -0.333530 0.361801 0.158353 5.88104 20.14321 11.59547 -0.005999 -0.036417 -0.096963 1.62602 5.34839 14.02027 0.032181 -0.023124 0.010005 5.85131 12.90834 20.32709 0.007918 0.041523 0.008057 0.52407 14.95382 17.80655 -0.064299 -0.050746 -0.021158 6.70942 21.41245 12.00846 0.002441 -0.046135 -0.005529 0.75243 4.07980 13.64876 0.049783 -0.001303 0.019257 6.60864 13.82380 21.40722 -0.026196 0.021416 -0.341158 -0.33961 14.31606 16.62383 0.008673 0.055779 -0.042837 1.55246 20.60300 16.38490 0.061848 -0.020638 -0.062355 6.00923 4.88914 9.12930 0.078270 -0.151629 -0.081007 1.55512 17.96329 19.74059 0.053988 0.156667 -0.359171 4.83619 10.27336 18.35199 -0.069121 0.028005 0.067562 0.20239 20.74201 17.12122 0.089740 0.022831 0.125662 7.37901 4.66790 8.45075 0.170462 0.028592 -0.110750 0.18483 18.46106 20.22418 0.101454 -0.097133 -0.001782 6.19736 9.53967 18.35555 0.105374 0.097113 0.078904 6.68709 23.20746 13.78903 0.034236 -0.030076 0.000082 0.77692 2.29657 11.87824 -0.304984 0.044871 -0.152111 -0.28058 12.22296 15.22812 -0.053383 -0.013420 -0.002509 5.19611 23.58923 13.50678 -0.016101 -0.004933 -0.021593 2.15629 1.71864 12.19860 0.320599 -0.158159 0.107337 1.20977 12.43517 14.77690 0.032747 -0.006581 0.019721 -0.01187 21.14571 11.86210 0.006917 0.050857 -0.105647 7.57061 4.38563 13.75700 0.038432 0.022125 0.046543 -0.22620 13.60381 21.26157 -0.054561 0.489985 -0.029606 6.43144 14.51407 16.85695 0.080288 0.062586 0.010418 0.22833 21.09754 13.39138 -0.015952 -0.070555 0.064922 7.26017 4.36447 12.24172 -0.046449 -0.030471 0.018736 -0.28161 15.19703 20.83755 -0.129823 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0.29370 17.16994 -0.023189 -0.122499 -0.024021 5.97923 4.55879 16.52806 -0.000665 0.086864 0.061387 4.60805 5.21918 17.03057 0.037385 0.030010 -0.035303 8.72242 8.02524 9.24739 -0.030426 -0.050666 -0.007634 4.65023 9.90269 10.37523 0.048483 0.022456 -0.010248 5.66940 6.64124 14.22715 0.011744 -0.013073 0.006445 1.79403 18.98971 11.26856 0.125634 -0.040868 0.042869 5.75432 2.75111 18.96831 -0.000162 -0.134772 -0.036044 7.66786 20.75819 9.24739 -0.030426 -0.050666 -0.007634 -0.91452 17.38876 16.72453 0.064919 0.032558 -0.041301 3.59567 22.63564 10.37523 0.048483 0.022456 -0.010248 2.66774 15.65530 15.23048 -0.000457 -0.002294 0.035873 4.61484 19.37419 14.22715 0.011744 -0.013073 0.006445 2.84859 6.25675 11.26856 0.125634 -0.040868 0.042869 4.69977 15.48407 18.96831 -0.000162 -0.134772 -0.036044 1.75934 12.59868 18.86352 -0.029432 0.120476 0.155618 0.14004 4.65580 16.72453 0.064919 0.032558 -0.041301 3.72230 2.92234 15.23048 -0.000457 -0.002294 0.035873 0.70478 25.33163 18.86352 -0.029432 0.120476 0.155618 1.54820 9.56776 10.34031 0.038579 0.068662 -0.105426 7.64579 10.50295 11.06236 -0.003425 0.020516 0.020718 2.84518 5.95449 15.42937 0.016828 -0.020646 0.086434 4.74390 19.62745 10.02575 -0.042047 0.041715 -0.114899 2.91246 3.53898 18.23163 -0.069883 0.065047 0.117942 0.49364 22.30072 10.34031 0.038579 0.068662 -0.105426 5.90243 15.92602 15.38896 0.006311 0.023008 0.022209 6.59123 23.23590 11.06236 -0.003425 0.020516 0.020718 -0.31284 14.88831 14.56115 -0.007897 -0.024276 0.011576 1.79062 18.68745 15.42937 0.016828 -0.020646 0.086434 5.79846 6.89449 10.02575 -0.042047 0.041715 -0.114899 1.85791 16.27193 18.23163 -0.069883 0.065047 0.117942 4.39606 11.67762 20.00494 0.036859 -0.004632 -0.005985 6.95699 3.19306 15.38896 0.006311 0.023008 0.022209 0.74171 2.15536 14.56115 -0.007897 -0.024276 0.011576 3.34150 24.41057 20.00494 0.036859 -0.004632 -0.005985 ----------------------------------------------------------------------------------- total drift: -0.063585 0.102672 0.079421 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.0101692179 eV energy without entropy= -1368.0101692179 energy(sigma->0) = -1368.01016922 d Force = 0.1162713E+00[ 0.401E-01, 0.192E+00] d Energy = 0.1183523E+00-0.208E-02 d Force = 0.9095467E+02[ 0.918E+02, 0.901E+02] d Ewald = 0.9095516E+02-0.489E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4044546E-02 (-0.5602275E+00) number of electron 1119.9999856 magnetization augmentation part 70.0032777 magnetization free energy = -0.134715533610E+04 energy without entropy= -0.134715533610E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1224118E-01 (-0.1435950E-01) number of electron 1119.9999856 magnetization augmentation part 70.0048552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8699 0.8699 free energy = -0.134716757728E+04 energy without entropy= -0.134716757728E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6044701E-03 (-0.3947677E-03) number of electron 1119.9999856 magnetization augmentation part 70.0023401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2654 1.2225 1.3082 free energy = -0.134716697281E+04 energy without entropy= -0.134716697281E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2496644E-03 (-0.2486641E-03) number of electron 1119.9999856 magnetization augmentation part 70.0014754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2348 1.8119 0.9463 0.9463 free energy = -0.134716672314E+04 energy without entropy= -0.134716672314E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1956079E-04 (-0.3867442E-04) number of electron 1119.9999856 magnetization augmentation part 70.0014754 magnetization free energy = -0.134716670358E+04 energy without entropy= -0.134716670358E+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 -43.4554 2 -42.5804 3 -43.4554 4 -42.5681 5 -42.8678 6 -43.1393 7 -42.7952 8 -42.5804 9 -42.7180 10 -42.5681 11 -42.8678 12 -42.6637 13 -43.1393 14 -42.7952 15 -42.7180 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-------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 315485.49191318460.95517************ 482.78940 2384.29723 762.37218 Hartree333932.97128336521.35290************ 481.50642 1635.24663 520.91370 E(xc) -5014.45407 -5013.59223 -5020.12218 0.58557 4.06356 1.22422 Local ************************639588.95212 -963.18917 -3838.95455 -1279.72402 n-local -1364.29155 -1366.64902 -1382.88462 -5.89193 7.66983 -0.67244 augment 312.75443 317.35597 332.75719 1.27693 -11.01370 0.70183 Kinetic 20375.35760 20398.68989 20660.90040 9.80773 -180.16945 -4.05504 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.00797 -23.94647 -20.88338 0.80728 0.96340 0.80854 ------------------------------------------------------------------------------------- Total -2.29118 -20.49834 -6.54559 7.69223 2.10294 1.56897 in kB -0.53617 -4.79687 -1.53175 1.80008 0.49211 0.36716 external pressure = -2.29 kB Pullay stress = 0.00 kB VOLUME 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-0.31320 14.88781 14.56207 -0.007359 -0.024783 0.007422 1.79064 18.68679 15.43150 0.018848 -0.020081 0.086447 5.80001 6.89851 10.02120 -0.046208 0.035797 -0.118359 1.85921 16.27001 18.23501 -0.073522 0.069231 0.116344 4.39416 11.67843 20.00611 0.035492 -0.003546 -0.008226 6.95706 3.19355 15.38924 0.007219 0.022410 0.020608 0.74136 2.15486 14.56207 -0.007359 -0.024783 0.007422 3.33961 24.41139 20.00611 0.035492 -0.003546 -0.008226 ----------------------------------------------------------------------------------- total drift: -0.043951 0.086401 0.090965 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.0156023001 eV energy without entropy= -1368.0156023001 energy(sigma->0) = -1368.01560230 d Force = 0.5439654E-02[ 0.314E-03, 0.106E-01] d Energy = 0.5433082E-02 0.657E-05 d Force = 0.2424764E+02[ 0.243E+02, 0.242E+02] d Ewald = 0.2424766E+02-0.223E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9470164E-01 (-0.2506704E+01) number of electron 1119.9999857 magnetization augmentation part 70.0437904 magnetization free energy = -0.134726142478E+04 energy without entropy= -0.134726142478E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.5361924E-01 (-0.6347011E-01) number of electron 1119.9999857 magnetization augmentation part 70.0298015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9315 0.9315 free energy = -0.134731504402E+04 energy without entropy= -0.134731504402E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3944246E-02 (-0.1899600E-02) number of electron 1119.9999857 magnetization augmentation part 70.0326587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 1.0431 1.7509 free energy = -0.134731109977E+04 energy without entropy= -0.134731109977E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1126697E-02 (-0.1299108E-02) number of electron 1119.9999857 magnetization augmentation part 70.0383501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 2.1157 0.9154 0.9154 free energy = -0.134730997308E+04 energy without entropy= -0.134730997308E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.7696483E-04 (-0.2246753E-03) number of electron 1119.9999857 magnetization augmentation part 70.0356277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3339 2.4481 1.0277 1.0277 0.8321 free energy = -0.134730989611E+04 energy without entropy= -0.134730989611E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.3306387E-04 (-0.8089098E-04) number of electron 1119.9999857 magnetization augmentation part 70.0356277 magnetization free energy = -0.134730992918E+04 energy without entropy= -0.134730992918E+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 -43.4406 2 -42.6055 3 -43.4406 4 -42.5633 5 -42.8877 6 -43.1298 7 -42.7925 8 -42.6055 9 -42.7214 10 -42.5633 11 -42.8877 12 -42.6663 13 -43.1298 14 -42.7925 15 -42.7214 16 -42.6663 17 -98.0101 18 -98.7431 19 -98.6466 20 -97.8149 21 -98.0101 22 -98.3317 23 -98.8042 24 -98.7431 25 -98.6466 26 -97.8149 27 -98.6793 28 -98.3317 29 -98.8042 30 -98.4685 31 -98.6793 32 -98.4685 33 -77.5640 34 -77.7832 35 -77.8069 36 -77.1663 37 -78.9067 38 -77.5640 39 -77.9201 40 -78.4340 41 -78.2549 42 -78.2867 43 -77.3153 44 -78.2202 45 -78.3779 46 -77.0824 47 -78.4614 48 -77.9336 49 -77.7071 50 -77.7832 51 -78.0368 52 -78.4683 53 -77.8069 54 -77.9680 55 -78.5066 56 -78.2802 57 -78.2201 58 -77.5820 59 -77.1663 60 -77.6532 61 -78.1117 62 -78.6229 63 -78.5822 64 -78.6006 65 -78.8756 66 -78.2015 67 -78.3521 68 -77.9286 69 -78.9067 70 -78.8445 71 -79.5036 72 -78.4505 73 -78.7680 74 -79.0617 75 -77.6566 76 -77.9201 77 -78.4340 78 -78.0270 79 -78.2549 80 -78.2867 81 -77.3153 82 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Number of pair interactions contributing to vdW energy: 2576240 Edisp (eV): -20.84490 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 315430.85237318437.37661************ 468.48305 2381.88257 756.55267 Hartree333870.23846336477.91874************ 473.83458 1630.38284 520.50407 E(xc) -5015.07697 -5014.14731 -5020.77749 0.54197 4.03269 1.21569 Local ************************639459.23987 -942.44309 -3832.70635 -1274.73869 n-local -1364.62070 -1367.00844 -1383.47032 -5.74578 8.15203 -0.94487 augment 313.03694 317.45504 333.12488 1.25683 -10.80204 0.75571 Kinetic 20378.86052 20399.48574 20666.08393 9.78462 -178.27159 -2.77537 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.00162 -23.93442 -20.91665 0.80233 0.95810 0.82235 ------------------------------------------------------------------------------------- Total -0.33567 -17.95338 -4.29068 6.51451 3.62825 1.39155 in kB -0.07855 -4.20132 -1.00407 1.52448 0.84906 0.32564 external pressure = -1.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.348E+02 0.195E+02 0.359E+03 -.339E+02 -.194E+02 -.356E+03 -.866E+00 -.319E+00 -.242E+01 0.140E-02 0.106E-02 0.268E-02 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0.080521 -0.128115 7.24997 0.29181 10.78165 -0.086900 -0.057591 0.034571 6.25033 10.85391 13.50716 0.014536 0.003142 0.012936 1.09322 14.44224 12.20589 0.184289 -0.128041 -0.040638 1.04273 8.41440 11.86261 0.017544 0.056989 -0.106137 6.51991 17.12304 13.75804 0.035063 0.020231 0.028071 0.82473 0.88453 21.26005 -0.081099 0.438721 0.052373 1.28037 8.36053 13.39341 -0.010616 -0.065631 0.049397 6.20338 17.09644 12.24264 -0.042377 -0.030683 0.025387 0.74868 2.47209 20.83149 -0.188424 -0.254185 0.203236 2.60686 8.23180 8.95977 -0.073122 -0.018117 0.009917 3.89124 7.39181 8.66223 0.012054 -0.108718 -0.004278 0.70602 24.00307 11.56240 0.064197 0.043979 -0.045310 5.70226 14.18107 14.00896 0.015588 -0.009562 -0.032596 -0.09078 24.91380 12.54048 -0.027004 -0.090368 0.146475 6.49176 13.08978 13.20860 -0.055346 -0.036509 0.019513 5.19439 19.06250 18.19070 0.036827 -0.092252 0.002233 -0.06548 21.72456 20.01864 0.144024 -0.153034 -0.169494 4.73301 20.39474 18.86539 -0.029471 0.135993 -0.100357 0.45008 20.20971 19.63994 -0.105812 0.247961 0.092327 5.87987 20.14434 11.59015 -0.010010 -0.044442 -0.112943 1.62880 5.34776 14.02129 0.041203 -0.020267 0.022361 5.85343 12.90885 20.32853 -0.005695 0.017820 0.023929 0.52370 14.94860 17.80520 0.008979 0.044622 -0.007501 6.70761 21.41086 12.00906 0.006206 -0.016020 -0.021391 0.75347 4.08093 13.64996 0.044077 -0.043384 0.032712 6.60470 13.83439 21.40136 -0.002282 0.052460 -0.079637 -0.34088 14.31699 16.62024 0.016722 0.064655 -0.054940 1.55613 20.60372 16.38486 0.034322 0.007022 -0.040381 6.01171 4.89250 9.11824 0.012292 -0.087219 -0.018406 1.56086 17.98539 19.72274 0.038033 0.125180 -0.356189 4.83513 10.27544 18.35840 -0.050166 -0.008987 0.031453 0.20928 20.74202 17.12799 0.065745 0.014818 0.131066 7.38153 4.66023 8.44781 0.135866 0.014654 -0.102934 0.19597 18.46084 20.24344 -0.084294 -0.215638 0.040942 6.19973 9.54826 18.36282 0.098299 0.101984 0.058273 6.68795 23.20753 13.79005 -0.004403 -0.007566 0.019209 0.77065 2.29587 11.87789 -0.345598 0.080521 -0.128115 -0.28174 12.22203 15.22674 -0.050397 -0.010453 -0.003643 5.19577 23.58687 13.50716 0.014536 0.003142 0.012936 2.14778 1.70928 12.20589 0.184289 -0.128041 -0.040638 1.20960 12.43601 14.77819 0.045897 0.009887 0.022278 -0.01182 21.14735 11.86261 0.017544 0.056989 -0.106137 7.57447 4.39008 13.75804 0.035063 0.020231 0.028071 -0.22982 13.61748 21.26005 -0.081099 0.438721 0.052373 6.43259 14.51513 16.85592 0.072635 0.039106 -0.002643 0.22581 21.09348 13.39341 -0.010616 -0.065631 0.049397 7.25794 4.36348 12.24264 -0.042377 -0.030683 0.025387 -0.30588 15.20505 20.83149 -0.188424 -0.254185 0.203236 6.10966 13.02474 17.17031 -0.023218 -0.111605 -0.055551 1.55231 20.96475 8.95977 -0.073122 -0.018117 0.009917 4.92622 17.29628 16.53029 0.029558 0.018226 0.007413 2.83668 20.12477 8.66223 0.012054 -0.108718 -0.004278 3.55562 17.95568 17.02878 -0.024819 0.024137 -0.042387 6.75682 1.44811 14.00896 0.015588 -0.009562 -0.032596 7.54632 0.35682 13.20860 -0.055346 -0.036509 0.019513 6.24895 6.32955 18.19070 0.036827 -0.092252 0.002233 0.98908 8.99161 20.01864 0.144024 -0.153034 -0.169494 5.78757 7.66178 18.86539 -0.029471 0.135993 -0.100357 1.50464 7.47676 19.63994 -0.105812 0.247961 0.092327 1.57826 2.21564 17.80520 0.008979 0.044622 -0.007501 0.71368 1.58404 16.62024 0.016722 0.064655 -0.054940 3.78057 23.00839 18.35840 -0.050166 -0.008987 0.031453 5.14517 22.28121 18.36282 0.098299 0.101984 0.058273 -1.33629 24.95499 15.22674 -0.050397 -0.010453 -0.003643 0.15504 25.16897 14.77819 0.045897 0.009887 0.022278 7.48715 1.78218 16.85592 0.072635 0.039106 -0.002643 7.16422 0.29178 17.17031 -0.023218 -0.111605 -0.055551 5.98077 4.56332 16.53029 0.029558 0.018226 0.007413 4.61018 5.22272 17.02878 -0.024819 0.024137 -0.042387 8.73490 8.01946 9.25973 -0.048501 -0.049304 -0.027427 4.64329 9.90845 10.37056 0.060409 0.021966 -0.011142 5.67027 6.64145 14.22813 0.010927 -0.006838 0.006258 1.79849 18.99330 11.25921 0.114721 -0.049752 0.054148 5.75481 2.74528 18.96241 0.010696 -0.124116 -0.024061 7.68034 20.75241 9.25973 -0.048501 -0.049304 -0.027427 -0.90615 17.38882 16.72495 0.047782 0.034024 -0.028777 3.58873 22.64140 10.37056 0.060409 0.021966 -0.011142 2.66646 15.65562 15.23239 -0.002322 -0.007879 0.047717 4.61571 19.37440 14.22813 0.010927 -0.006838 0.006258 2.85305 6.26035 11.25921 0.114721 -0.049752 0.054148 4.70025 15.47824 18.96241 0.010696 -0.124116 -0.024061 1.75520 12.60741 18.86307 -0.016398 0.108609 0.146658 0.14841 4.65587 16.72495 0.047782 0.034024 -0.028777 3.72102 2.92267 15.23239 -0.002322 -0.007879 0.047717 0.70064 25.34036 18.86307 -0.016398 0.108609 0.146658 1.55086 9.57148 10.33771 0.026909 0.074708 -0.087410 7.63659 10.50132 11.06473 0.007188 0.021678 0.023410 2.84547 5.95237 15.43646 0.025918 -0.021078 0.080397 4.74763 19.63917 10.01146 -0.051265 0.033761 -0.112333 2.91515 3.53449 18.24264 -0.072054 0.078636 0.109903 0.49630 22.30444 10.33771 0.026909 0.074708 -0.087410 5.90272 15.92766 15.39001 0.006003 0.027620 0.012195 6.58203 23.23427 11.06473 0.007188 0.021678 0.023410 -0.31393 14.88659 14.56382 -0.007282 -0.019733 0.001954 1.79091 18.68533 15.43646 0.025918 -0.021078 0.080397 5.80219 6.90622 10.01146 -0.051265 0.033761 -0.112333 1.86059 16.26744 18.24264 -0.072054 0.078636 0.109903 4.39122 11.67985 20.00811 0.035771 0.004393 -0.013469 6.95728 3.19471 15.39001 0.006003 0.027620 0.012195 0.74063 2.15363 14.56382 -0.007282 -0.019733 0.001954 3.33666 24.41281 20.00811 0.035771 0.004393 -0.013469 ----------------------------------------------------------------------------------- total drift: 0.185786 0.049520 0.171411 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.1548269473 eV energy without entropy= -1368.1548269473 energy(sigma->0) = -1368.15482695 d Force = 0.1389477E+00[ 0.994E-01, 0.178E+00] d Energy = 0.1392246E+00-0.277E-03 d Force = 0.2330201E+02[ 0.234E+02, 0.232E+02] d Ewald = 0.2330144E+02 0.561E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.139225 1 .order -0.138948 -0.178489 -0.099406 (g-gl).g = 0.522E+00 g.g = 0.656E+00 gl.gl = 0.970E+00 g(Force) = 0.656E+00 g(Stress)= 0.000E+00 ortho = 0.388E-02 gamma = 0.53781 trial = 0.27138 opt step = 0.61250 (harmonic = 0.61250) maximal distance =0.05226595 next E = -1368.217027 (d E = -0.20142) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7418042E-02 (-0.3970046E+01) number of electron 1119.9999835 magnetization augmentation part 70.0862663 magnetization free energy = -0.134730247807E+04 energy without entropy= -0.134730247807E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.8536891E-01 (-0.1007618E+00) number of electron 1119.9999835 magnetization augmentation part 70.0692317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9398 0.9398 free energy = -0.134738784698E+04 energy without entropy= -0.134738784698E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.6381762E-02 (-0.3054212E-02) number of electron 1119.9999835 magnetization augmentation part 70.0717630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 1.0419 1.7618 free energy = -0.134738146522E+04 energy without entropy= -0.134738146522E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1837825E-02 (-0.2055656E-02) number of electron 1119.9999835 magnetization augmentation part 70.0783464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 2.1323 0.9187 0.9187 free energy = -0.134737962739E+04 energy without entropy= -0.134737962739E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1116058E-03 (-0.3598912E-03) number of electron 1119.9999835 magnetization augmentation part 70.0748708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 2.4414 1.0284 1.0284 0.8349 free energy = -0.134737951579E+04 energy without entropy= -0.134737951579E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5392609E-04 (-0.1285595E-03) number of electron 1119.9999835 magnetization augmentation part 70.0733112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3023 2.5634 0.9401 0.9401 1.0341 1.0341 free energy = -0.134737956971E+04 energy without entropy= -0.134737956971E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2982465E-04 (-0.9481090E-05) number of electron 1119.9999835 magnetization augmentation part 70.0733112 magnetization free energy = -0.134737959954E+04 energy without entropy= -0.134737959954E+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 -43.4204 2 -42.6409 3 -43.4204 4 -42.5582 5 -42.9137 6 -43.1151 7 -42.7888 8 -42.6409 9 -42.7278 10 -42.5582 11 -42.9137 12 -42.6693 13 -43.1151 14 -42.7888 15 -42.7278 16 -42.6693 17 -97.9940 18 -98.7551 19 -98.6241 20 -97.8185 21 -97.9940 22 -98.3371 23 -98.8170 24 -98.7551 25 -98.6241 26 -97.8185 27 -98.6800 28 -98.3371 29 -98.8170 30 -98.4677 31 -98.6800 32 -98.4677 33 -77.6001 34 -77.7825 35 -77.7849 36 -77.1316 37 -78.9013 38 -77.6001 39 -77.9109 40 -78.4171 41 -78.2677 42 -78.2952 43 -77.2718 44 -78.2471 45 -78.3604 46 -77.1522 47 -78.4444 48 -77.9064 49 -77.6827 50 -77.7825 51 -78.0404 52 -78.4607 53 -77.7849 54 -77.9807 55 -78.5221 56 -78.3057 57 -78.2079 58 -77.5961 59 -77.1316 60 -77.6684 61 -78.1983 62 -78.6243 63 -78.6048 64 -78.6309 65 -78.8879 66 -78.2008 67 -78.3537 68 -77.9504 69 -78.9013 70 -78.8491 71 -79.4994 72 -78.4818 73 -78.7967 74 -79.0502 75 -77.6686 76 -77.9109 77 -78.4171 78 -78.0124 79 -78.2677 80 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2576266 Edisp (eV): -20.83949 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 315360.93072318407.24018************ 450.88165 2378.42509 748.93885 Hartree333791.46419336423.49413************ 464.36010 1624.28037 519.90072 E(xc) -5015.83350 -5014.81643 -5021.57090 0.48814 3.99045 1.20409 Local ************************639294.70487 -916.86340 -3824.55148 -1268.08827 n-local -1364.92956 -1367.43280 -1384.33899 -5.51193 8.73201 -1.23182 augment 313.37413 317.54962 333.54420 1.23203 -10.53088 0.81980 Kinetic 20383.46494 20400.57641 20672.50770 9.69682 -175.76427 -1.14525 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -21.99369 -23.92114 -20.95839 0.79632 0.95187 0.83965 ------------------------------------------------------------------------------------- Total 2.25888 -14.61142 -1.50057 5.07973 5.53317 1.23778 in kB 0.52861 -3.41926 -0.35115 1.18872 1.29483 0.28966 external pressure = -1.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.348E+02 0.194E+02 0.358E+03 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0.359465 0.328149 3.52278 13.65945 16.99772 0.037456 0.075392 0.094692 0.79470 24.79333 12.16416 -0.096775 -0.074212 -0.063400 5.59791 13.44503 13.35999 -0.006719 0.092237 0.043718 5.49666 19.80233 18.80189 0.097116 -0.024836 0.053376 -0.29270 20.88371 19.57322 -0.535694 0.285747 0.145617 6.59313 20.43712 12.21795 0.018352 -0.079990 -0.017643 0.97538 4.99667 13.34867 0.011210 0.078921 -0.035316 6.53497 13.66144 20.45204 -0.106835 -0.044569 -0.452373 -0.15927 14.23967 17.58639 -0.046463 -0.218956 -0.063954 1.02302 21.25440 16.89929 0.117916 -0.022361 -0.042087 6.54749 4.17992 8.69180 0.206778 -0.087695 -0.003636 1.08254 18.80246 20.01279 0.375295 -0.010458 0.323982 5.35836 9.59927 17.85657 0.023094 0.074593 0.084235 5.90236 23.62236 14.19716 0.004247 -0.055180 -0.067858 1.50572 1.82169 11.46568 0.186062 0.018947 0.318570 0.50653 11.75800 14.89061 -0.048096 0.008839 -0.054357 -0.14664 20.55356 12.65618 0.033249 -0.032732 -0.003488 7.67761 4.92894 12.93177 -0.022395 -0.058511 -0.001878 -0.11641 14.27299 20.53605 0.022354 -0.517670 -0.616445 6.54497 13.82057 17.54927 -0.003570 -0.022977 -0.008766 1.85574 20.07918 8.64890 -0.113371 0.059049 0.000564 4.53230 17.99720 17.11412 0.057224 0.100961 0.157384 1.75524 24.09943 16.62680 0.050725 0.072617 -0.012002 6.58882 23.85870 16.99108 -0.060465 0.032622 -0.029907 -0.76478 23.30903 17.70055 -0.013087 -0.042295 0.093429 6.92017 22.32933 18.86967 0.020948 -0.055321 -0.075408 4.18950 0.14403 14.75240 -0.072767 0.009869 -0.009887 4.01382 24.77591 16.04065 -0.042377 -0.050478 -0.007396 7.43078 24.67174 19.13018 0.070122 0.174271 -0.044555 4.57734 0.92650 16.99772 0.037456 0.075392 0.094692 6.65247 0.71207 13.35999 -0.006719 0.092237 0.043718 6.55121 7.06938 18.80189 0.097116 -0.024836 0.053376 0.76186 8.15076 19.57322 -0.535694 0.285747 0.145617 0.89529 1.50672 17.58639 -0.046463 -0.218956 -0.063954 4.30380 22.33223 17.85657 0.023094 0.074593 0.084235 -0.54803 24.49096 14.89061 -0.048096 0.008839 -0.054357 7.59953 1.08761 17.54927 -0.003570 -0.022977 -0.008766 5.58686 5.26424 17.11412 0.057224 0.100961 0.157384 7.71920 13.05195 10.49600 0.035574 -0.006010 -0.015412 6.18835 13.01808 10.77869 0.050284 0.056690 0.025610 1.76038 11.27016 11.55812 0.082989 0.172146 0.041870 0.96313 12.17180 12.54792 0.029963 -0.098073 0.132811 6.93341 7.41205 11.58522 -0.004044 -0.046762 -0.118834 0.57671 18.08007 14.02221 0.047862 -0.015681 0.032102 6.90970 0.17646 20.32973 -0.010337 0.007499 0.046417 7.76072 8.67637 12.00949 0.010273 0.017925 -0.035921 -0.29998 16.81465 13.65109 0.042709 -0.066031 0.038096 7.65591 1.11004 21.39414 0.025726 0.126597 0.364825 2.61406 7.87117 16.38440 -0.009173 0.054254 -0.000450 4.95982 17.62698 9.10869 -0.111255 0.059497 0.085203 2.62060 5.27077 19.70604 -0.038842 0.191556 -0.305399 1.26995 8.00923 17.13420 0.034249 0.000825 0.138468 6.33043 17.38741 8.44461 0.007801 -0.054654 -0.057927 1.25999 5.72699 20.25902 -0.271062 -0.337204 0.092230 8.77376 0.31900 10.49600 0.035574 -0.006010 -0.015412 7.74344 10.47444 13.79086 -0.058209 0.023223 0.047363 -0.29079 15.02853 11.87665 -0.391022 0.123173 -0.082779 7.24291 0.28512 10.77869 0.050284 0.056690 0.025610 6.25003 10.85200 13.50739 0.041037 0.009100 0.045101 1.08846 14.43368 12.21261 -0.028242 -0.070908 -0.264939 1.04286 8.41617 11.86220 0.021779 0.032153 -0.061917 6.52325 17.12676 13.75914 0.033030 0.017801 0.007739 0.82137 0.89828 21.25906 -0.086759 0.421506 0.060911 1.27824 8.35682 13.39537 -0.002145 -0.054843 0.043545 6.20134 17.09551 12.24357 -0.042551 -0.042230 0.018960 0.72827 2.47511 20.82723 -0.261732 0.191967 0.333331 2.60727 8.23243 8.95404 -0.064125 -0.056653 0.001299 3.88604 7.38238 8.66627 0.094804 -0.102115 -0.009116 0.70582 24.00312 11.55812 0.082989 0.172146 0.041870 5.70138 14.18132 14.00792 0.005154 -0.067824 -0.079742 -0.09142 24.90475 12.54792 0.029963 -0.098073 0.132811 6.48917 13.08512 13.21083 -0.066596 -0.035868 0.019634 5.19342 19.05949 18.20030 0.065359 0.032489 0.088860 -0.06888 21.72469 20.00844 0.112473 -0.316405 -0.244306 4.73810 20.40576 18.85949 -0.084489 0.164121 -0.107895 0.43735 20.19835 19.66905 0.179511 0.048334 0.058779 5.87885 20.14501 11.58522 -0.004044 -0.046762 -0.118834 1.63126 5.34712 14.02221 0.047862 -0.015681 0.032102 5.85514 12.90942 20.32973 -0.010337 0.007499 0.046417 0.52314 14.94424 17.80401 0.079506 0.131470 0.006684 6.70616 21.40932 12.00949 0.010273 0.017925 -0.035921 0.75458 4.08169 13.65109 0.042709 -0.066031 0.038096 6.60135 13.84299 21.39414 0.025726 0.126597 0.364825 -0.34184 14.31810 16.61707 0.024208 0.071048 -0.065643 1.55950 20.60412 16.38440 -0.009173 0.054254 -0.000450 6.01438 4.89403 9.10869 -0.111255 0.059497 0.085203 1.56604 18.00373 19.70604 -0.038842 0.191556 -0.305399 4.83384 10.27729 18.36398 -0.019427 -0.056745 -0.012548 0.21539 20.74219 17.13420 0.034249 0.000825 0.138468 7.38499 4.65446 8.44461 0.007801 -0.054654 -0.057927 0.20543 18.45994 20.25902 -0.271062 -0.337204 0.092230 6.20238 9.55578 18.36920 0.065303 0.106444 0.023430 6.68888 23.20739 13.79086 -0.058209 0.023223 0.047363 0.76377 2.29557 11.87665 -0.391022 0.123173 -0.082779 -0.28308 12.22126 15.22565 -0.025946 -0.018360 -0.012517 5.19547 23.58495 13.50739 0.041037 0.009100 0.045101 2.14302 1.70072 12.21261 -0.028242 -0.070908 -0.264939 1.20966 12.43664 14.77936 0.061809 0.031586 0.024129 -0.01170 21.14913 11.86220 0.021779 0.032153 -0.061917 7.57781 4.39381 13.75914 0.033030 0.017801 0.007739 -0.23318 13.63123 21.25906 -0.086759 0.421506 0.060911 6.43400 14.51630 16.85517 0.063205 0.020278 -0.022356 0.22368 21.08977 13.39537 -0.002145 -0.054843 0.043545 7.25590 4.36256 12.24357 -0.042551 -0.042230 0.018960 -0.32629 15.20806 20.82723 -0.261732 0.191967 0.333331 6.10748 13.02241 17.17041 -0.016927 -0.085850 -0.080771 1.55271 20.96538 8.95404 -0.064125 -0.056653 0.001299 4.92749 17.30036 16.53239 0.063930 -0.049589 -0.045616 2.83148 20.11533 8.66627 0.094804 -0.102115 -0.009116 3.55749 17.95870 17.02711 -0.083529 0.020056 -0.046469 6.75593 1.44837 14.00792 0.005154 -0.067824 -0.079742 7.54373 0.35216 13.21083 -0.066596 -0.035868 0.019634 6.24798 6.32653 18.20030 0.065359 0.032489 0.088860 0.98568 8.99174 20.00844 0.112473 -0.316405 -0.244306 5.79266 7.67280 18.85949 -0.084489 0.164121 -0.107895 1.49191 7.46540 19.66905 0.179511 0.048334 0.058779 1.57770 2.21129 17.80401 0.079506 0.131470 0.006684 0.71271 1.58514 16.61707 0.024208 0.071048 -0.065643 3.77928 23.01025 18.36398 -0.019427 -0.056745 -0.012548 5.14782 22.28873 18.36920 0.065303 0.106444 0.023430 -1.33764 24.95421 15.22565 -0.025946 -0.018360 -0.012517 0.15510 25.16960 14.77936 0.061809 0.031586 0.024129 7.48856 1.78335 16.85517 0.063205 0.020278 -0.022356 7.16204 0.28945 17.17041 -0.016927 -0.085850 -0.080771 5.98204 4.56740 16.53239 0.063930 -0.049589 -0.045616 4.61204 5.22574 17.02711 -0.083529 0.020056 -0.046469 8.74479 8.01451 9.26965 -0.064405 -0.050072 -0.044538 4.63798 9.91322 10.36673 0.069764 0.026909 -0.012389 5.67105 6.64154 14.22895 0.010135 -0.000117 0.008159 1.80280 18.99594 11.25193 0.109074 -0.048692 0.060668 5.75523 2.73979 18.95745 0.020226 -0.132963 -0.021376 7.69023 20.74746 9.26965 -0.064405 -0.050072 -0.044538 -0.89902 17.38906 16.72503 0.045536 0.039467 -0.010527 3.58342 22.64618 10.36673 0.069764 0.026909 -0.012389 2.66542 15.65587 15.23417 -0.004038 -0.015412 0.058918 4.61650 19.37450 14.22895 0.010135 -0.000117 0.008159 2.85736 6.26299 11.25193 0.109074 -0.048692 0.060668 4.70068 15.47275 18.95745 0.020226 -0.132963 -0.021376 1.75168 12.61516 18.86361 -0.005858 0.099877 0.136349 0.15554 4.65610 16.72503 0.045536 0.039467 -0.010527 3.71998 2.92291 15.23417 -0.004038 -0.015412 0.058918 0.69712 25.34811 18.86361 -0.005858 0.099877 0.136349 1.55322 9.57492 10.33500 0.015302 0.076168 -0.064102 7.62915 10.50013 11.06677 0.018281 0.020644 0.027100 2.84582 5.95054 15.44270 0.036596 -0.023647 0.073332 4.75037 19.64886 9.99921 -0.056037 0.031511 -0.101139 2.91688 3.53127 18.25222 -0.069227 0.089354 0.101026 0.49866 22.30787 10.33500 0.015302 0.076168 -0.064102 5.90300 15.92912 15.39099 0.004956 0.034346 0.001916 6.57459 23.23308 11.06677 0.018281 0.020644 0.027100 -0.31486 14.88504 14.56603 -0.006094 -0.012565 -0.004299 1.79126 18.68350 15.44270 0.036596 -0.023647 0.073332 5.80493 6.91590 9.99921 -0.056037 0.031511 -0.101139 1.86232 16.26422 18.25222 -0.069227 0.089354 0.101026 4.38751 11.68164 20.01062 0.036799 0.014502 -0.019447 6.95756 3.19617 15.39099 0.004956 0.034346 0.001916 0.73970 2.15209 14.56603 -0.006094 -0.012565 -0.004299 3.33295 24.41459 20.01062 0.036799 0.014502 -0.019447 ----------------------------------------------------------------------------------- total drift: 0.162117 0.128362 0.094302 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.2190861573 eV energy without entropy= -1368.2190861573 energy(sigma->0) = -1368.21908616 d Force = 0.6325458E-01[ 0.156E-02, 0.125E+00] d Energy = 0.6425921E-01-0.100E-02 d Force = 0.2965463E+02[ 0.299E+02, 0.294E+02] d Ewald = 0.2965359E+02 0.104E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9063794E-01 (-0.3324326E+01) number of electron 1119.9999841 magnetization augmentation part 70.0863370 magnetization free energy = -0.134747020766E+04 energy without entropy= -0.134747020766E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7296798E-01 (-0.8358561E-01) number of electron 1119.9999841 magnetization augmentation part 70.0760052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9557 0.9557 free energy = -0.134754317563E+04 energy without entropy= -0.134754317563E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4109481E-02 (-0.2312126E-02) number of electron 1119.9999841 magnetization augmentation part 70.0778049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 1.0551 1.6836 free energy = -0.134753906615E+04 energy without entropy= -0.134753906615E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1343347E-02 (-0.1372432E-02) number of electron 1119.9999841 magnetization augmentation part 70.0805992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2976 2.0516 0.9205 0.9205 free energy = -0.134753772281E+04 energy without entropy= -0.134753772281E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2579590E-04 (-0.2291475E-03) number of electron 1119.9999841 magnetization augmentation part 70.0792563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 2.4143 1.0171 1.0171 0.8441 free energy = -0.134753769701E+04 energy without entropy= -0.134753769701E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.7132828E-04 (-0.8229132E-04) number of electron 1119.9999841 magnetization augmentation part 70.0792563 magnetization free energy = -0.134753776834E+04 energy without entropy= -0.134753776834E+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 -43.4304 2 -42.6612 3 -43.4304 4 -42.5691 5 -42.9253 6 -43.1083 7 -42.8084 8 -42.6612 9 -42.7026 10 -42.5691 11 -42.9253 12 -42.6747 13 -43.1083 14 -42.8084 15 -42.7026 16 -42.6747 17 -97.9998 18 -98.7690 19 -98.6155 20 -97.8260 21 -97.9998 22 -98.3449 23 -98.8321 24 -98.7690 25 -98.6155 26 -97.8260 27 -98.6684 28 -98.3449 29 -98.8321 30 -98.4685 31 -98.6684 32 -98.4685 33 -77.6128 34 -77.8105 35 -77.8120 36 -77.1228 37 -78.8987 38 -77.6128 39 -77.9256 40 -78.4821 41 -78.2868 42 -78.3007 43 -77.3171 44 -78.2638 45 -78.3671 46 -77.1231 47 -78.4662 48 -77.8670 49 -77.7022 50 -77.8105 51 -78.0491 52 -78.5010 53 -77.8120 54 -78.0010 55 -78.5535 56 -78.3020 57 -78.2151 58 -77.6098 59 -77.1228 60 -77.6554 61 -78.1334 62 -78.6440 63 -78.6156 64 -78.6430 65 -78.8914 66 -78.2157 67 -78.3515 68 -77.9842 69 -78.8987 70 -78.8560 71 -79.5110 72 -78.5018 73 -78.8048 74 -79.0455 75 -77.6750 76 -77.9256 77 -78.4821 78 -78.0263 79 -78.2868 80 -78.3007 81 -77.3171 82 -78.1686 83 -78.2638 84 -78.3671 85 -77.1231 86 -78.1920 87 -78.4662 88 -77.8670 89 -77.7022 90 -78.3416 91 -78.0491 92 -78.5010 93 -78.2146 94 -78.0010 95 -78.5535 96 -78.1367 97 -78.3020 98 -78.2151 99 -77.6098 100 -78.1866 101 -77.6554 102 -78.1334 103 -77.7757 104 -78.6440 105 -78.7826 106 -78.6340 107 -78.7494 108 -78.6156 109 -78.6430 110 -78.8914 111 -78.7682 112 -78.2157 113 -78.3515 114 -77.9842 115 -78.4608 116 -78.8560 117 -79.5110 118 -79.1029 119 -78.5018 120 -78.8048 121 -79.0455 122 -78.6772 123 -77.6750 124 -78.6348 125 -78.0263 126 -78.1686 127 -78.1920 128 -78.3416 129 -78.2146 130 -78.1367 131 -78.1866 132 -77.7757 133 -78.7826 134 -78.6340 135 -78.7494 136 -78.7682 137 -78.4608 138 -79.1029 139 -78.6772 140 -78.6348 141 -42.6272 142 -42.2227 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220 -42.2837 221 -41.6311 222 -42.0716 223 -42.8327 224 -42.5907 225 -42.1819 226 -42.0006 227 -42.1690 228 -42.3047 229 -39.2596 230 -38.5506 231 -38.6369 232 -38.5587 233 -38.7166 234 -39.2596 235 -38.9686 236 -38.5506 237 -38.7183 238 -38.6369 239 -38.5587 240 -38.7166 241 -38.7412 242 -38.9686 243 -38.7183 244 -38.7412 245 -96.7371 246 -96.3673 247 -96.7767 248 -96.8588 249 -96.7681 250 -96.7371 251 -97.4133 252 -96.3673 253 -97.0248 254 -96.7767 255 -96.8588 256 -96.7681 257 -96.1892 258 -97.4133 259 -97.0248 260 -96.1892 E-fermi : -3.3736 XC(G=0): -4.2080 alpha+bet : -3.4415 Fermi energy: -3.3735919285 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9669 2.00000 2 -31.9669 2.00000 3 -31.6855 2.00000 4 -31.6855 2.00000 5 -31.4766 2.00000 6 -31.4766 2.00000 7 -31.4578 2.00000 8 -31.4578 2.00000 9 -31.4440 2.00000 10 -31.4440 2.00000 11 -31.3648 2.00000 12 -31.3648 2.00000 13 -31.2863 2.00000 14 -31.2863 2.00000 15 -31.2775 2.00000 16 -31.2775 2.00000 17 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0.003 0.005 -0.008 0.026 0.002 -0.006 0.001 0.010 0.011 0.002 -0.001 -0.001 -0.000 0.012 -0.003 0.005 0.002 0.017 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2576350 Edisp (eV): -20.83564 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 315301.93800318373.47430************ 439.08137 2356.71590 762.03466 Hartree333725.19649336380.00915************ 455.03476 1621.32629 524.21968 E(xc) -5015.99073 -5014.93633 -5021.77329 0.44224 3.92407 1.22050 Local ************************639172.29614 -895.51623 -3803.99515 -1284.14984 n-local -1364.34893 -1367.18729 -1384.21392 -5.33113 8.09598 -0.93493 augment 313.49785 317.56619 333.65500 1.19903 -10.34509 0.83596 Kinetic 20383.64895 20400.95326 20674.34082 9.44952 -171.71012 -1.57277 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -21.95881 -23.87722 -20.97321 0.78172 0.95156 0.86260 ------------------------------------------------------------------------------------- Total 1.76468 -14.08336 -0.38793 5.14128 4.96343 2.51584 in kB 0.41296 -3.29569 -0.09078 1.20312 1.16150 0.58874 external pressure = -0.99 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.026752 0.011920 -0.059895 -0.14429 20.55134 12.65512 0.025628 0.024845 -0.079026 7.67908 4.92769 12.92977 0.003862 -0.030102 0.000645 -0.13115 14.27828 20.52563 0.010318 -0.304378 -0.478743 6.54677 13.81841 17.54516 -0.011795 -0.061848 0.012353 1.85068 20.07547 8.65317 -0.017534 0.021615 -0.027675 4.53346 17.99869 17.11850 0.013942 0.055593 0.108194 1.75561 24.09989 16.62371 0.023496 0.035949 -0.009240 6.58797 23.85824 16.99366 -0.032486 0.010601 -0.082588 -0.76238 23.30450 17.70013 0.000903 -0.048090 0.080322 6.91844 22.32965 18.86889 0.047235 -0.138825 -0.055199 4.18926 0.14461 14.75061 -0.094806 0.001611 -0.079409 4.01473 24.77500 16.03709 -0.068863 -0.074049 -0.020889 7.43352 24.67142 19.12749 0.097529 0.110261 -0.074790 4.58079 0.92725 16.99456 0.016197 -0.011302 0.040617 6.65048 0.71227 13.35935 -0.000405 0.052771 -0.010098 6.55085 7.07045 18.81197 -0.039903 -0.024397 -0.000895 0.75457 8.14388 19.57915 -0.491366 0.082926 0.084831 0.89600 1.50319 17.58207 0.009340 -0.151273 -0.017058 4.30576 22.33545 17.86152 0.053669 0.061074 0.107852 -0.54829 24.49179 14.88948 -0.026752 0.011920 -0.059895 7.60133 1.08546 17.54516 -0.011795 -0.061848 0.012353 5.58802 5.26573 17.11850 0.013942 0.055593 0.108194 7.71689 13.04720 10.49784 -0.049268 0.041867 0.002518 6.18300 13.01316 10.77653 0.033733 0.024161 0.033506 1.76145 11.27279 11.55506 0.069896 0.159774 0.027818 0.96303 12.16251 12.55634 0.060750 -0.111542 0.120691 6.93247 7.41193 11.57917 0.030035 -0.039417 -0.093195 0.57955 18.07928 14.02348 0.043454 -0.011172 0.021729 6.91102 0.17707 20.33147 -0.059935 -0.058191 0.031912 7.75963 8.67530 12.00933 0.007724 -0.005599 -0.036660 -0.29838 16.81432 13.65264 0.056708 -0.005000 0.011805 7.65339 1.11937 21.39337 0.002680 0.073935 0.097855 2.61683 7.87233 16.38400 0.000723 0.028388 -0.013442 4.96045 17.62920 9.10172 -0.092811 0.049250 0.079851 2.62450 5.28949 19.68702 -0.047197 0.166425 -0.295217 1.27575 8.00939 17.14165 0.070985 0.026475 0.119502 6.33353 17.38161 8.44098 -0.024797 -0.068374 -0.032106 1.26409 5.72115 20.27386 -0.011989 -0.262869 0.018850 8.77145 0.31425 10.49784 -0.049268 0.041867 0.002518 7.74337 10.47467 13.79227 -0.036689 0.011059 0.030390 -0.30260 15.03012 11.87433 -0.211968 0.035729 -0.108197 7.23756 0.28020 10.77653 0.033733 0.024161 0.033506 6.25038 10.85048 13.50827 0.023951 0.007927 0.023850 1.08392 14.42521 12.21443 -0.042864 -0.045198 -0.166055 1.04330 8.41819 11.86091 0.023158 -0.012011 0.012819 6.52663 17.13025 13.76021 0.021669 0.003950 0.004747 0.81717 0.91648 21.25911 -0.084054 0.272595 0.081589 1.27637 8.35278 13.39772 0.003316 -0.049388 0.023806 6.19894 17.09408 12.24465 -0.046922 -0.047327 0.020097 0.70670 2.48059 20.82855 -0.196958 0.120056 0.190851 2.60665 8.23212 8.94910 -0.067540 -0.021196 0.016536 3.88297 7.37269 8.66962 0.020169 -0.089751 -0.010662 0.70689 24.00574 11.55506 0.069896 0.159774 0.027818 5.70069 14.18053 14.00583 0.008479 -0.020681 -0.035638 -0.09153 24.89546 12.55634 0.060750 -0.111542 0.120691 6.48593 13.08055 13.21306 -0.074861 -0.032709 0.021055 5.19357 19.05737 18.20993 0.076227 0.106154 0.141305 -0.07013 21.72006 19.99595 0.132402 -0.090343 -0.142268 4.74123 20.41774 18.85277 0.025946 0.068579 -0.123493 0.42905 20.18926 19.69509 0.138092 0.065495 -0.017717 5.87791 20.14488 11.57917 0.030035 -0.039417 -0.093195 1.63411 5.34633 14.02348 0.043454 -0.011172 0.021729 5.85646 12.91002 20.33147 -0.059935 -0.058191 0.031912 0.52385 14.94245 17.80308 0.026241 0.080636 -0.011400 6.70507 21.40826 12.00933 0.007724 -0.005599 -0.036660 0.75618 4.08136 13.65264 0.056708 -0.005000 0.011805 6.59884 13.85232 21.39337 0.002680 0.073935 0.097855 -0.34231 14.32012 16.61334 0.020580 0.065958 -0.066924 1.56227 20.60529 16.38400 0.000723 0.028388 -0.013442 6.01501 4.89624 9.10172 -0.092811 0.049250 0.079851 1.56994 18.02244 19.68702 -0.047197 0.166425 -0.295217 4.83244 10.27804 18.36861 -0.022251 -0.050367 -0.010946 0.22119 20.74234 17.14165 0.070985 0.026475 0.119502 7.38809 4.64865 8.44098 -0.024797 -0.068374 -0.032106 0.20953 18.45410 20.27386 -0.011989 -0.262869 0.018850 6.20564 9.56387 18.37507 0.030325 0.112567 -0.002887 6.68881 23.20762 13.79227 -0.036689 0.011059 0.030390 0.75196 2.29716 11.87433 -0.211968 0.035729 -0.108197 -0.28463 12.22032 15.22452 -0.014561 -0.014387 -0.014238 5.19582 23.58343 13.50827 0.023951 0.007927 0.023850 2.13848 1.69226 12.21443 -0.042864 -0.045198 -0.166055 1.21064 12.43766 14.78073 0.032029 0.018567 0.032699 -0.01126 21.15114 11.86091 0.023158 -0.012011 0.012819 7.58119 4.39729 13.76021 0.021669 0.003950 0.004747 -0.23739 13.64944 21.25911 -0.084054 0.272595 0.081589 6.43616 14.51762 16.85419 0.052028 -0.015867 -0.025781 0.22181 21.08574 13.39772 0.003316 -0.049388 0.023806 7.25350 4.36112 12.24465 -0.046922 -0.047327 0.020097 -0.34786 15.21355 20.82855 -0.196958 0.120056 0.190851 6.10534 13.01911 17.16928 0.016420 -0.007923 -0.076186 1.55209 20.96508 8.94910 -0.067540 -0.021196 0.016536 4.92954 17.30314 16.53352 0.051366 -0.014981 -0.014383 2.82841 20.10564 8.66962 0.020169 -0.089751 -0.010662 3.55784 17.96161 17.02497 -0.027803 0.030266 -0.036178 6.75525 1.44757 14.00583 0.008479 -0.020681 -0.035638 7.54048 0.34760 13.21306 -0.074861 -0.032709 0.021055 6.24813 6.32441 18.20993 0.076227 0.106154 0.141305 0.98442 8.98710 19.99595 0.132402 -0.090343 -0.142268 5.79579 7.68478 18.85277 0.025946 0.068579 -0.123493 1.48360 7.45631 19.69509 0.138092 0.065495 -0.017717 1.57841 2.20950 17.80308 0.026241 0.080636 -0.011400 0.71225 1.58716 16.61334 0.020580 0.065958 -0.066924 3.77788 23.01100 18.36861 -0.022251 -0.050367 -0.010946 5.15108 22.29682 18.37507 0.030325 0.112567 -0.002887 -1.33919 24.95327 15.22452 -0.014561 -0.014387 -0.014238 0.15608 25.17062 14.78073 0.032029 0.018567 0.032699 7.49072 1.78467 16.85419 0.052028 -0.015867 -0.025781 7.15990 0.28615 17.16928 0.016420 -0.007923 -0.076186 5.98410 4.57019 16.53352 0.051366 -0.014981 -0.014383 4.61240 5.22865 17.02497 -0.027803 0.030266 -0.036178 8.75238 8.00948 9.27754 -0.069357 -0.051716 -0.056010 4.63443 9.91776 10.36323 0.070024 0.019635 -0.013593 5.67188 6.64162 14.22978 0.008714 -0.005632 0.003370 1.80817 18.99749 11.24656 0.106297 -0.042660 0.076369 5.75590 2.73306 18.95284 0.031139 -0.122271 -0.015681 7.69782 20.74244 9.27754 -0.069357 -0.051716 -0.056010 -0.89218 17.38985 16.72495 0.023895 0.034603 -0.007534 3.57988 22.65071 10.36323 0.070024 0.019635 -0.013593 2.66447 15.65585 15.23659 0.003785 -0.012964 0.059543 4.61732 19.37458 14.22978 0.008714 -0.005632 0.003370 2.86273 6.26454 11.24656 0.106297 -0.042660 0.076369 4.70135 15.46601 18.95284 0.031139 -0.122271 -0.015681 1.74856 12.62336 18.86613 0.006741 0.086312 0.122851 0.16238 4.65690 16.72495 0.023895 0.034603 -0.007534 3.71903 2.92290 15.23659 0.003785 -0.012964 0.059543 0.69400 25.35631 18.86613 0.006741 0.086312 0.122851 1.55550 9.57903 10.33170 0.002584 0.071429 -0.045106 7.62299 10.49941 11.06894 0.028839 0.015758 0.028939 2.84667 5.94861 15.44919 0.040370 -0.023541 0.071752 4.75190 19.65770 9.98711 -0.059440 0.024550 -0.096771 2.91734 3.52982 18.26201 -0.079373 0.090602 0.091434 0.50094 22.31198 10.33170 0.002584 0.071429 -0.045106 5.90331 15.93090 15.39185 0.005449 0.043977 0.000954 6.56843 23.23236 11.06894 0.028839 0.015758 0.028939 -0.31575 14.88352 14.56787 -0.007103 -0.000677 -0.011697 1.79211 18.68156 15.44919 0.040370 -0.023541 0.071752 5.80646 6.92475 9.98711 -0.059440 0.024550 -0.096771 1.86279 16.26278 18.26201 -0.079373 0.090602 0.091434 4.38486 11.68340 20.01250 0.025535 0.014503 -0.021872 6.95787 3.19795 15.39185 0.005449 0.043977 0.000954 0.73881 2.15057 14.56787 -0.007103 -0.000677 -0.011697 3.33030 24.41635 20.01250 0.025535 0.014503 -0.021872 ----------------------------------------------------------------------------------- total drift: 0.265276 0.134810 0.173510 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.3734052512 eV energy without entropy= -1368.3734052512 energy(sigma->0) = -1368.37340525 d Force = 0.1531715E+00[ 0.114E+00, 0.192E+00] d Energy = 0.1543191E+00-0.115E-02 d Force = 0.3744923E+02[ 0.379E+02, 0.370E+02] d Ewald = 0.3744923E+02 0.695E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.154319 1 .order -0.153172 -0.192370 -0.113973 (g-gl).g = 0.621E+00 g.g = 0.614E+00 gl.gl = 0.656E+00 g(Force) = 0.614E+00 g(Stress)= 0.000E+00 ortho = 0.456E-02 gamma = 0.94762 trial = 0.31104 opt step = 0.68953 (harmonic = 0.76323) maximal distance =0.05771246 next E = -1368.444818 (d E = -0.22573) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1087966E-01 (-0.4924735E+01) number of electron 1119.9999871 magnetization augmentation part 70.0928964 magnetization free energy = -0.134752681735E+04 energy without entropy= -0.134752681735E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1085255E+00 (-0.1243112E+00) number of electron 1119.9999871 magnetization augmentation part 70.0818683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9589 0.9589 free energy = -0.134763534286E+04 energy without entropy= -0.134763534286E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.6093615E-02 (-0.3422443E-02) number of electron 1119.9999871 magnetization augmentation part 70.0828156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 1.0526 1.7034 free energy = -0.134762924925E+04 energy without entropy= -0.134762924925E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2011861E-02 (-0.2020532E-02) number of electron 1119.9999871 magnetization augmentation part 70.0855629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3036 2.0660 0.9223 0.9223 free energy = -0.134762723739E+04 energy without entropy= -0.134762723739E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2110832E-04 (-0.3422939E-03) number of electron 1119.9999871 magnetization augmentation part 70.0841865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 2.4249 1.0206 1.0206 0.8448 free energy = -0.134762721628E+04 energy without entropy= -0.134762721628E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1252716E-03 (-0.1232562E-03) number of electron 1119.9999871 magnetization augmentation part 70.0838210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2995 2.5316 1.0430 1.0430 0.9399 0.9399 free energy = -0.134762734155E+04 energy without entropy= -0.134762734155E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1036190E-03 (-0.9877686E-05) number of electron 1119.9999871 magnetization augmentation part 70.0838597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 2.7285 1.3448 1.3448 0.9607 0.9607 0.7742 free energy = -0.134762744517E+04 energy without entropy= -0.134762744517E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1599655E-03 (-0.8210694E-05) number of electron 1119.9999871 magnetization augmentation part 70.0837430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 2.7123 1.4954 1.4954 0.9855 0.9855 0.9135 0.9135 free energy = -0.134762760513E+04 energy without entropy= -0.134762760513E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1166858E-03 (-0.2450554E-05) number of electron 1119.9999871 magnetization augmentation part 70.0838443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 2.6827 2.0335 1.2467 1.2467 0.9965 0.9965 0.8599 0.7244 free energy = -0.134762772182E+04 energy without entropy= -0.134762772182E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1004836E-03 (-0.1127344E-05) number of electron 1119.9999871 magnetization augmentation part 70.0838874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 2.7662 2.2602 1.3538 1.3538 0.9577 0.9577 0.8841 0.8841 0.7302 free energy = -0.134762782230E+04 energy without entropy= -0.134762782230E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.8629292E-04 (-0.7529128E-06) number of electron 1119.9999871 magnetization augmentation part 70.0838874 magnetization free energy = -0.134762790860E+04 energy without entropy= -0.134762790860E+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 -43.4489 2 -42.6875 3 -43.4489 4 -42.5872 5 -42.9433 6 -43.1005 7 -42.8385 8 -42.6875 9 -42.6664 10 -42.5872 11 -42.9433 12 -42.6825 13 -43.1005 14 -42.8385 15 -42.6664 16 -42.6825 17 -98.0164 18 -98.7892 19 -98.6065 20 -97.8402 21 -98.0164 22 -98.3584 23 -98.8545 24 -98.7892 25 -98.6065 26 -97.8402 27 -98.6523 28 -98.3584 29 -98.8545 30 -98.4696 31 -98.6523 32 -98.4696 33 -77.6317 34 -77.8538 35 -77.8511 36 -77.1207 37 -78.9017 38 -77.6317 39 -77.9479 40 -78.5623 41 -78.3150 42 -78.3094 43 -77.3812 44 -78.2849 45 -78.3700 46 -77.0894 47 -78.4970 48 -77.8195 49 -77.7330 50 -77.8538 51 -78.0632 52 -78.5556 53 -77.8511 54 -78.0301 55 -78.5986 56 -78.3015 57 -78.2300 58 -77.6238 59 -77.1207 60 -77.6438 61 -78.0548 62 -78.6745 63 -78.6305 64 -78.6582 65 -78.8897 66 -78.2390 67 -78.3489 68 -78.0258 69 -78.9017 70 -78.8678 71 -79.5291 72 -78.5295 73 -78.8143 74 -79.0375 75 -77.6836 76 -77.9479 77 -78.5623 78 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2576406 Edisp (eV): -20.83046 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 315228.71874318331.29327************ 425.24105 2329.72101 777.88182 Hartree333643.71138336326.50605************ 443.88847 1617.51710 529.26454 E(xc) -5016.13880 -5015.03964 -5021.97663 0.38907 3.84136 1.23996 Local ************************639021.24142 -870.12624 -3778.37103 -1303.33192 n-local -1363.37431 -1366.92875 -1384.03849 -5.05970 7.35242 -0.64861 augment 313.63350 317.56931 333.75198 1.14931 -10.10930 0.85309 Kinetic 20383.94415 20401.36386 20676.29320 9.03980 -166.62567 -2.09632 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -21.91655 -23.82401 -20.99115 0.76382 0.95166 0.88989 ------------------------------------------------------------------------------------- Total 1.36349 -13.69225 0.89659 5.28557 4.27754 4.05244 in kB 0.31907 -3.20416 0.20981 1.23689 1.00100 0.94832 external pressure = -0.89 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.355E+02 0.192E+02 0.356E+03 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0.205095 -0.07166 21.71441 19.98076 0.160745 0.174476 -0.034830 4.74504 20.43232 18.84460 0.173862 -0.062748 -0.135669 0.41894 20.17820 19.72676 0.082340 0.097238 -0.114807 5.87676 20.14472 11.57182 0.072746 -0.030761 -0.061742 1.63758 5.34536 14.02504 0.038500 -0.005090 0.008902 5.85806 12.91076 20.33358 -0.121887 -0.138393 0.014155 0.52471 14.94027 17.80194 -0.036191 0.020606 -0.033453 6.70374 21.40696 12.00913 0.005749 -0.035722 -0.037250 0.75812 4.08096 13.65453 0.074435 0.068332 -0.019261 6.59578 13.86368 21.39244 -0.018919 0.001008 -0.223138 -0.34288 14.32258 16.60881 0.018160 0.059808 -0.062660 1.56565 20.60670 16.38352 0.013979 -0.003060 -0.029276 6.01578 4.89894 9.09325 -0.067636 0.035401 0.072451 1.57468 18.04522 19.66389 -0.079649 0.165079 -0.267508 4.83073 10.27896 18.37424 -0.024147 -0.041904 -0.008261 0.22825 20.74253 17.15071 0.121686 0.061692 0.095049 7.39187 4.64159 8.43657 -0.062713 -0.084042 -0.000309 0.21453 18.44700 20.29193 0.299590 -0.167388 -0.079376 6.20962 9.57371 18.38220 -0.012277 0.120942 -0.034254 6.68872 23.20790 13.79398 -0.010330 -0.002958 0.010013 0.73758 2.29910 11.87150 0.010215 -0.071094 -0.137026 -0.28651 12.21917 15.22314 0.000152 -0.008648 -0.015418 5.19625 23.58158 13.50933 0.004469 0.007285 -0.001762 2.13296 1.68196 12.21666 -0.063627 -0.017218 -0.050135 1.21183 12.43890 14.78240 -0.003202 0.004068 0.043953 -0.01072 21.15359 11.85934 0.026491 -0.065710 0.102933 7.58531 4.40153 13.76151 0.008198 -0.011645 0.000748 -0.24251 13.67159 21.25918 -0.075033 0.106948 0.093086 6.43879 14.51922 16.85300 0.039342 -0.059564 -0.028805 0.21953 21.08083 13.40058 0.009972 -0.043801 -0.001686 7.25058 4.35938 12.24598 -0.050164 -0.050030 0.023982 -0.37410 15.22023 20.83015 -0.119369 0.042279 0.014025 6.10273 13.01509 17.16791 0.058996 0.088453 -0.069669 1.55134 20.96471 8.94310 -0.068030 0.015302 0.031438 4.93204 17.30653 16.53490 0.037401 0.026020 0.023655 2.82467 20.09386 8.67369 -0.069813 -0.073221 -0.013271 3.55828 17.96515 17.02236 0.042281 0.042528 -0.021826 6.75441 1.44661 14.00328 0.013927 0.039007 0.019901 7.53654 0.34204 13.21576 -0.086068 -0.026986 0.023790 6.24831 6.32184 18.22165 0.088764 0.195582 0.205095 0.98290 8.98146 19.98076 0.160745 0.174476 -0.034830 5.79959 7.69937 18.84460 0.173862 -0.062748 -0.135669 1.47350 7.44524 19.72676 0.082340 0.097238 -0.114807 1.57927 2.20732 17.80194 -0.036191 0.020606 -0.033453 0.71168 1.58962 16.60881 0.018160 0.059808 -0.062660 3.77617 23.01191 18.37424 -0.024147 -0.041904 -0.008261 5.15506 22.30667 18.38220 -0.012277 0.120942 -0.034254 -1.34107 24.95212 15.22314 0.000152 -0.008648 -0.015418 0.15727 25.17186 14.78240 -0.003202 0.004068 0.043953 7.49335 1.78627 16.85300 0.039342 -0.059564 -0.028805 7.15729 0.28214 17.16791 0.058996 0.088453 -0.069669 5.98660 4.57358 16.53490 0.037401 0.026020 0.023655 4.61283 5.23219 17.02236 0.042281 0.042528 -0.021826 8.76160 8.00337 9.28715 -0.074400 -0.051354 -0.076956 4.63012 9.92327 10.35898 0.074902 0.011287 -0.020683 5.67289 6.64172 14.23079 0.007145 -0.011345 -0.000634 1.81470 18.99937 11.24002 0.094955 -0.040845 0.096295 5.75672 2.72486 18.94723 0.044235 -0.104372 -0.003435 7.70705 20.73632 9.28715 -0.074400 -0.051354 -0.076956 -0.88385 17.39082 16.72484 0.013777 0.027493 -0.011484 3.57556 22.65623 10.35898 0.074902 0.011287 -0.020683 2.66330 15.65583 15.23954 0.015296 -0.008965 0.054100 4.61833 19.37467 14.23079 0.007145 -0.011345 -0.000634 2.86926 6.26642 11.24002 0.094955 -0.040845 0.096295 4.70216 15.45781 18.94723 0.044235 -0.104372 -0.003435 1.74476 12.63333 18.86920 0.017515 0.069131 0.109270 0.17071 4.65786 16.72484 0.013777 0.027493 -0.011484 3.71786 2.92287 15.23954 0.015296 -0.008965 0.054100 0.69020 25.36629 18.86920 0.017515 0.069131 0.109270 1.55826 9.58403 10.32768 -0.012348 0.068036 -0.021380 7.61550 10.49853 11.07158 0.042964 0.011748 0.031045 2.84770 5.94625 15.45709 0.044470 -0.021555 0.071397 4.75376 19.66846 9.97239 -0.064063 0.015060 -0.091258 2.91791 3.52807 18.27393 -0.093415 0.096199 0.078975 0.50370 22.31698 10.32768 -0.012348 0.068036 -0.021380 5.90370 15.93306 15.39291 0.007425 0.055982 -0.001736 6.56094 23.23149 11.07158 0.042964 0.011748 0.031045 -0.31683 14.88167 14.57012 -0.007054 0.014352 -0.023343 1.79315 18.67920 15.45709 0.044470 -0.021555 0.071397 5.80832 6.93551 9.97239 -0.064063 0.015060 -0.091258 1.86335 16.26102 18.27393 -0.093415 0.096199 0.078975 4.38164 11.68554 20.01479 0.012975 0.014807 -0.025182 6.95825 3.20011 15.39291 0.007425 0.055982 -0.001736 0.73773 2.14871 14.57012 -0.007054 0.014352 -0.023343 3.32708 24.41849 20.01479 0.012975 0.014807 -0.025182 ----------------------------------------------------------------------------------- total drift: 0.169831 -0.060163 0.230717 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.4583719338 eV energy without entropy= -1368.4583719338 energy(sigma->0) = -1368.45837193 d Force = 0.8284432E-01[ 0.270E-01, 0.139E+00] d Energy = 0.8496668E-01-0.212E-02 d Force = 0.4667569E+02[ 0.473E+02, 0.461E+02] d Ewald = 0.4667598E+02-0.282E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6669036E-01 (-0.5477902E+01) number of electron 1119.9999968 magnetization augmentation part 70.0763084 magnetization free energy = -0.134769451267E+04 energy without entropy= -0.134769451267E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1201136E+00 (-0.1375728E+00) number of electron 1119.9999968 magnetization augmentation part 70.0892412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9643 0.9643 free energy = -0.134781462630E+04 energy without entropy= -0.134781462630E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.8753429E-02 (-0.3455018E-02) number of electron 1119.9999968 magnetization augmentation part 70.0739863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 1.0523 1.8895 free energy = -0.134780587287E+04 energy without entropy= -0.134780587287E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2792387E-02 (-0.2568388E-02) number of electron 1119.9999967 magnetization augmentation part 70.0662179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 2.1947 0.9644 0.9644 free energy = -0.134780308049E+04 energy without entropy= -0.134780308049E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1150440E-03 (-0.4760680E-03) number of electron 1119.9999967 magnetization augmentation part 70.0679653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 2.4716 1.0653 1.0653 0.8364 free energy = -0.134780296544E+04 energy without entropy= -0.134780296544E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3675207E-04 (-0.1562420E-03) number of electron 1119.9999968 magnetization augmentation part 70.0689085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 2.5823 1.0628 1.0628 0.9690 0.9690 free energy = -0.134780300220E+04 energy without entropy= -0.134780300220E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.1854404E-04 (-0.1339760E-04) number of electron 1119.9999968 magnetization augmentation part 70.0689085 magnetization free energy = -0.134780302074E+04 energy without entropy= -0.134780302074E+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 -43.3912 2 -42.6955 3 -43.3912 4 -42.5780 5 -42.9110 6 -43.0844 7 -42.8269 8 -42.6955 9 -42.6453 10 -42.5780 11 -42.9110 12 -42.6924 13 -43.0844 14 -42.8269 15 -42.6453 16 -42.6924 17 -98.0384 18 -98.8056 19 -98.6173 20 -97.8671 21 -98.0384 22 -98.3655 23 -98.8779 24 -98.8056 25 -98.6173 26 -97.8671 27 -98.6442 28 -98.3655 29 -98.8779 30 -98.4739 31 -98.6442 32 -98.4739 33 -77.6456 34 -77.8640 35 -77.8707 36 -77.1296 37 -78.8701 38 -77.6456 39 -77.9596 40 -78.5311 41 -78.3109 42 -78.2743 43 -77.3459 44 -78.3058 45 -78.3456 46 -77.1673 47 -78.5153 48 -77.9110 49 -77.7854 50 -77.8640 51 -78.0582 52 -78.5561 53 -77.8707 54 -78.0115 55 -78.5582 56 -78.3271 57 -78.1884 58 -77.6434 59 -77.1296 60 -77.6803 61 -78.1984 62 -78.6771 63 -78.6400 64 -78.6722 65 -78.8844 66 -78.2607 67 -78.3539 68 -78.0671 69 -78.8701 70 -78.8644 71 -79.5065 72 -78.5499 73 -78.8074 74 -79.0055 75 -77.6782 76 -77.9596 77 -78.5311 78 -78.0331 79 -78.3109 80 -78.2743 81 -77.3459 82 -78.1429 83 -78.3058 84 -78.3456 85 -77.1673 86 -78.1755 87 -78.5153 88 -77.9110 89 -77.7854 90 -78.3208 91 -78.0582 92 -78.5561 93 -78.1979 94 -78.0115 95 -78.5582 96 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-------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 315090.30126318235.01726************ 408.38426 2329.94989 792.51638 Hartree333508.50610336214.82480************ 431.35620 1614.35913 539.81616 E(xc) -5015.86434 -5014.72960 -5021.74841 0.33462 3.78981 1.25954 Local ************************638802.55012 -840.43263 -3776.69303 -1328.07234 n-local -1364.18991 -1365.70620 -1383.74815 -5.04171 8.15364 -0.82720 augment 313.47677 317.55628 333.50131 1.11204 -9.91217 0.79344 Kinetic 20382.69505 20399.93198 20673.19797 9.42624 -165.37266 -2.98749 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -21.86952 -23.76464 -20.98965 0.74032 0.94267 0.91750 ------------------------------------------------------------------------------------- Total -0.69458 -14.22763 -0.14062 5.87933 5.21729 3.41599 in kB -0.16254 -3.32944 -0.03291 1.37584 1.22091 0.79939 external pressure = -1.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.360E+02 0.195E+02 0.354E+03 -.350E+02 -.194E+02 -.352E+03 -.114E+01 -.164E+00 -.222E+01 0.192E-02 0.218E-02 0.856E-03 0.358E+00 0.151E+01 0.134E+03 -.303E+00 -.146E+01 -.134E+03 -.764E-01 -.939E-01 -.486E+00 -.230E-03 0.431E-03 0.378E-02 0.360E+02 0.195E+02 0.354E+03 -.350E+02 -.194E+02 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0.019362 -0.052098 5.49180 19.80599 18.83396 -0.022966 0.057982 0.016089 -0.32519 20.85772 19.59379 -0.093195 -0.072073 0.240673 6.60008 20.42461 12.19491 -0.017389 0.002864 -0.059410 0.98451 4.99808 13.35041 0.027189 -0.014744 0.061736 6.54835 13.64858 20.44402 -0.103496 0.102462 0.078698 -0.15554 14.22669 17.57222 0.100230 0.004457 -0.020180 1.03333 21.25862 16.89379 0.031754 0.010128 0.038950 6.55495 4.17149 8.69509 -0.015453 0.093872 0.065780 1.08655 18.82412 20.03831 0.092948 -0.199619 0.429295 5.36661 9.61076 17.87560 0.038721 -0.016907 0.055126 5.90195 23.62092 14.19855 -0.018987 -0.006926 0.063876 1.49769 1.84036 11.48408 -0.108920 0.101011 -0.131561 0.50554 11.76111 14.88559 0.000926 0.011922 -0.064793 -0.13834 20.54797 12.64933 0.021773 0.028234 -0.034423 7.68298 4.92470 12.92559 0.031914 0.009865 0.023563 -0.16521 14.28916 20.49637 -0.069773 0.127421 0.136185 6.55049 13.81137 17.53623 0.013381 -0.005762 0.039750 1.84053 20.06650 8.66172 0.016198 0.005152 -0.063378 4.53551 18.00227 17.12992 -0.001452 -0.079987 -0.001495 1.75608 24.10064 16.61660 0.000826 0.042265 0.027465 6.58608 23.85700 16.99683 0.045174 -0.015143 -0.117697 -0.75646 23.29276 17.70008 -0.097210 -0.047845 0.072215 6.91592 22.32608 18.86644 0.082242 -0.155358 -0.050198 4.18648 0.14594 14.74333 -0.058525 -0.010545 0.012254 4.01536 24.77089 16.02808 -0.047321 -0.080371 -0.036211 7.44239 24.67153 19.11932 0.107903 0.036474 -0.048349 4.58880 0.92661 16.98668 0.000380 0.016768 0.077732 6.64604 0.71256 13.35658 -0.048603 0.019362 -0.052098 6.54636 7.07303 18.83396 -0.022966 0.057982 0.016089 0.72937 8.12477 19.59379 -0.093195 -0.072073 0.240673 0.89901 1.49374 17.57222 0.100230 0.004457 -0.020180 4.31205 22.34372 17.87560 0.038721 -0.016907 0.055126 -0.54902 24.49407 14.88559 0.000926 0.011922 -0.064793 7.60505 1.07842 17.53623 0.013381 -0.005762 0.039750 5.59007 5.26932 17.12992 -0.001452 -0.079987 -0.001495 7.70875 13.03811 10.50252 -0.070560 0.016954 0.004804 6.17102 13.00159 10.77233 -0.048036 -0.089079 0.057175 1.76493 11.28155 11.54820 0.017253 0.065525 -0.051441 0.96495 12.13874 12.57754 0.006108 -0.137053 0.146617 6.93166 7.41106 11.56411 0.062012 -0.040581 -0.076281 0.58683 18.07736 14.02658 0.006672 -0.014997 -0.018445 6.91178 0.17587 20.33573 -0.044755 -0.053886 0.025743 7.75722 8.67218 12.00825 -0.000378 -0.063811 -0.040605 -0.29331 16.81483 13.65585 0.058196 0.013982 -0.009650 7.64726 1.14086 21.38744 -0.010370 0.024222 -0.100787 2.62348 7.87495 16.38254 0.010651 -0.012844 -0.028965 4.96065 17.63496 9.08704 0.065692 -0.110148 -0.009916 2.63198 5.33565 19.63826 -0.154612 0.206744 -0.193258 1.29137 8.01089 17.16057 0.097854 0.053575 0.090896 6.33950 17.36667 8.43263 0.029952 -0.004088 -0.025047 1.27914 5.70459 20.30655 0.157433 -0.270643 -0.019989 8.76331 0.30516 10.50252 -0.070560 0.016954 0.004804 7.74301 10.47514 13.79569 0.020659 -0.017694 -0.006867 -0.32961 15.03246 11.86643 -0.007744 -0.029299 -0.036519 7.22558 0.26863 10.77233 -0.048036 -0.089079 0.057175 6.25128 10.84712 13.51025 -0.009748 0.007664 -0.017022 1.07229 14.40541 12.21771 -0.079680 0.006789 0.077212 1.04480 8.42160 11.85986 0.049175 0.004049 0.031574 6.53458 17.13805 13.76269 0.006064 -0.025526 -0.001882 0.80609 0.96039 21.26098 -0.044829 0.049097 -0.059521 1.27224 8.34269 13.40310 0.003973 -0.042375 -0.059710 6.19248 17.08984 12.24760 -0.040129 -0.060679 0.026380 0.65483 2.49402 20.83185 -0.045906 -0.045212 -0.209814 2.60397 8.23171 8.93833 -0.032435 -0.031013 0.023472 3.87459 7.34902 8.67708 -0.031524 -0.044899 -0.012291 0.71038 24.01451 11.54820 0.017253 0.065525 -0.051441 5.69937 14.17943 14.00138 0.008130 0.027948 0.007740 -0.08961 24.87169 12.57754 0.006108 -0.137053 0.146617 6.47686 13.06954 13.21862 -0.019323 -0.050551 0.012513 5.19557 19.05615 18.23592 0.014782 0.106161 0.119761 -0.07002 21.71264 19.96656 0.042966 0.044936 -0.132533 4.75168 20.44415 18.83479 0.102759 -0.023641 -0.139297 0.41146 20.17014 19.75287 -0.077911 0.136871 -0.210649 5.87710 20.14401 11.56411 0.062012 -0.040581 -0.076281 1.64139 5.34441 14.02658 0.006672 -0.014997 -0.018445 5.85722 12.90883 20.33573 -0.044755 -0.053886 0.025743 0.52481 14.93871 17.80031 -0.086958 -0.031098 -0.041105 6.70266 21.40514 12.00825 -0.000378 -0.063811 -0.040605 0.76125 4.08188 13.65585 0.058196 0.013982 -0.009650 6.59270 13.87382 21.38744 -0.010370 0.024222 -0.100787 -0.34305 14.32589 16.60360 0.026188 0.042185 -0.007389 1.56892 20.60791 16.38254 0.010651 -0.012844 -0.028965 6.01521 4.90201 9.08704 0.065692 -0.110148 -0.009916 1.57742 18.06860 19.63826 -0.154612 0.206744 -0.193258 4.82875 10.27899 18.37912 -0.042223 -0.008294 0.021041 0.23681 20.74384 17.16057 0.097854 0.053575 0.090896 7.39406 4.63372 8.43263 0.029952 -0.004088 -0.025047 0.22458 18.43754 20.30655 0.157433 -0.270643 -0.019989 6.21293 9.58475 18.38793 0.065509 0.121465 0.025464 6.68845 23.20810 13.79569 0.020659 -0.017694 -0.006867 0.72495 2.29950 11.86643 -0.007744 -0.029299 -0.036519 -0.28819 12.21798 15.22163 0.014955 -0.005746 -0.017757 5.19672 23.58007 13.51025 -0.009748 0.007664 -0.017022 2.12684 1.67245 12.21771 -0.079680 0.006789 0.077212 1.21283 12.44008 14.78471 -0.010293 0.004490 0.048568 -0.00975 21.15456 11.85986 0.049175 0.004049 0.031574 7.58913 4.40510 13.76269 0.006064 -0.025526 -0.001882 -0.24847 13.69334 21.26098 -0.044829 0.049097 -0.059521 6.44188 14.51954 16.85140 0.039111 -0.124710 0.007772 0.21768 21.07564 13.40310 0.003973 -0.042375 -0.059710 7.24704 4.35689 12.24760 -0.040129 -0.060679 0.026380 -0.39973 15.22697 20.83185 -0.045906 -0.045212 -0.209814 6.10151 13.01316 17.16539 0.050410 0.058405 -0.098878 1.54941 20.96466 8.93833 -0.032435 -0.031013 0.023472 4.93497 17.31004 16.53656 0.005360 0.084907 0.078944 2.82003 20.08198 8.67708 -0.031524 -0.044899 -0.012291 3.55945 17.96910 17.01963 0.054393 0.048508 -0.012675 6.75393 1.44647 14.00138 0.008130 0.027948 0.007740 7.53142 0.33658 13.21862 -0.019323 -0.050551 0.012513 6.25013 6.32319 18.23592 0.014782 0.106161 0.119761 0.98454 8.97968 19.96656 0.042966 0.044936 -0.132533 5.80623 7.71120 18.83479 0.102759 -0.023641 -0.139297 1.46602 7.43719 19.75287 -0.077911 0.136871 -0.210649 1.57937 2.20576 17.80031 -0.086958 -0.031098 -0.041105 0.71151 1.59293 16.60360 0.026188 0.042185 -0.007389 3.77419 23.01195 18.37912 -0.042223 -0.008294 0.021041 5.15837 22.31771 18.38793 0.065509 0.121465 0.025464 -1.34275 24.95094 15.22163 0.014955 -0.005746 -0.017757 0.15828 25.17304 14.78471 -0.010293 0.004490 0.048568 7.49643 1.78658 16.85140 0.039111 -0.124710 0.007772 7.15607 0.28021 17.16539 0.050410 0.058405 -0.098878 5.98953 4.57708 16.53656 0.005360 0.084907 0.078944 4.61401 5.23614 17.01963 0.054393 0.048508 -0.012675 8.76845 7.99696 9.29429 -0.080354 -0.025937 -0.080913 4.62767 9.92840 10.35480 0.083165 0.004002 -0.022937 5.67392 6.64159 14.23168 0.012697 -0.000319 0.002589 1.82229 19.00029 11.23598 0.065947 -0.033141 0.094680 5.75827 2.71560 18.94217 0.036883 -0.092901 0.002327 7.71389 20.72991 9.29429 -0.080354 -0.025937 -0.080913 -0.87617 17.39219 16.72454 -0.000850 0.016647 -0.016386 3.57311 22.66136 10.35480 0.083165 0.004002 -0.022937 2.66255 15.65564 15.24318 0.011477 -0.020690 0.057975 4.61936 19.37454 14.23168 0.012697 -0.000319 0.002589 2.87685 6.26734 11.23598 0.065947 -0.033141 0.094680 4.70371 15.44855 18.94217 0.036883 -0.092901 0.002327 1.74170 12.64352 18.87397 0.025300 0.043698 0.092445 0.17839 4.65924 16.72454 -0.000850 0.016647 -0.016386 3.71711 2.92269 15.24318 0.011477 -0.020690 0.057975 0.68714 25.37647 18.87397 0.025300 0.043698 0.092445 1.56050 9.58976 10.32369 -0.016517 0.059373 -0.018730 7.60963 10.49797 11.07452 0.053637 -0.005196 0.035387 2.84946 5.94374 15.46546 0.052950 -0.024875 0.059698 4.75422 19.67834 9.95755 -0.066742 -0.002679 -0.086484 2.91666 3.52830 18.28603 -0.093578 0.098722 0.059665 0.50594 22.32271 10.32369 -0.016517 0.059373 -0.018730 5.90417 15.93604 15.39382 0.002070 0.059407 0.004890 6.55507 23.23092 11.07452 0.053637 -0.005196 0.035387 -0.31793 14.88028 14.57168 -0.006541 0.026456 -0.011847 1.79490 18.67670 15.46546 0.052950 -0.024875 0.059698 5.80878 6.94538 9.95755 -0.066742 -0.002679 -0.086484 1.86211 16.26125 18.28603 -0.093578 0.098722 0.059665 4.37900 11.68772 20.01636 0.017616 0.029637 -0.021781 6.95873 3.20308 15.39382 0.002070 0.059407 0.004890 0.73663 2.14733 14.57168 -0.006541 0.026456 -0.011847 3.32445 24.42068 20.01636 0.017616 0.029637 -0.021781 ----------------------------------------------------------------------------------- total drift: 0.091971 -0.109806 0.024557 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.6332667352 eV energy without entropy= -1368.6332667352 energy(sigma->0) = -1368.63326674 d Force = 0.1753320E+00[ 0.961E-01, 0.255E+00] d Energy = 0.1748948E+00 0.437E-03 d Force = 0.1271985E+03[ 0.128E+03, 0.127E+03] d Ewald = 0.1271988E+03-0.344E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.174895 1 .order -0.175332 -0.254591 -0.096074 (g-gl).g = 0.536E+00 g.g = 0.596E+00 gl.gl = 0.614E+00 g(Force) = 0.596E+00 g(Stress)= 0.000E+00 ortho = 0.713E-01 gamma = 0.87277 trial = 0.38674 opt step = 0.62760 (harmonic = 0.62113) maximal distance =0.04236976 next E = -1368.663079 (d E = -0.20471) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1267403E-01 (-0.2127501E+01) number of electron 1120.0000005 magnetization augmentation part 70.0614908 magnetization free energy = -0.134779032816E+04 energy without entropy= -0.134779032816E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4643235E-01 (-0.5338731E-01) number of electron 1120.0000005 magnetization augmentation part 70.0686958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9832 0.9832 free energy = -0.134783676051E+04 energy without entropy= -0.134783676051E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3459464E-02 (-0.1347602E-02) number of electron 1120.0000005 magnetization augmentation part 70.0604932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4602 1.0425 1.8780 free energy = -0.134783330104E+04 energy without entropy= -0.134783330104E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1027264E-02 (-0.9583731E-03) number of electron 1120.0000005 magnetization augmentation part 70.0562806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 2.1693 0.9440 0.9440 free energy = -0.134783227378E+04 energy without entropy= -0.134783227378E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5471447E-05 (-0.1746748E-03) number of electron 1120.0000005 magnetization augmentation part 70.0571831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 2.4375 1.0386 1.0386 0.8433 free energy = -0.134783226831E+04 energy without entropy= -0.134783226831E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.3412078E-04 (-0.5478273E-04) number of electron 1120.0000005 magnetization augmentation part 70.0571831 magnetization free energy = -0.134783230243E+04 energy without entropy= -0.134783230243E+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 -43.3533 2 -42.7017 3 -43.3533 4 -42.5731 5 -42.8898 6 -43.0753 7 -42.8192 8 -42.7017 9 -42.6313 10 -42.5731 11 -42.8898 12 -42.6993 13 -43.0753 14 -42.8192 15 -42.6313 16 -42.6993 17 -98.0515 18 -98.8176 19 -98.6242 20 -97.8864 21 -98.0515 22 -98.3711 23 -98.8938 24 -98.8176 25 -98.6242 26 -97.8864 27 -98.6390 28 -98.3711 29 -98.8938 30 -98.4774 31 -98.6390 32 -98.4774 33 -77.6535 34 -77.8684 35 -77.8818 36 -77.1339 37 -78.8487 38 -77.6535 39 -77.9672 40 -78.5138 41 -78.3085 42 -78.2505 43 -77.3286 44 -78.3210 45 -78.3333 46 -77.2150 47 -78.5294 48 -77.9668 49 -77.8185 50 -77.8684 51 -78.0564 52 -78.5547 53 -77.8818 54 -78.0011 55 -78.5335 56 -78.3443 57 -78.1610 58 -77.6597 59 -77.1339 60 -77.7038 61 -78.2893 62 -78.6776 63 -78.6459 64 -78.6821 65 -78.8818 66 -78.2760 67 -78.3571 68 -78.0934 69 -78.8487 70 -78.8619 71 -79.4900 72 -78.5631 73 -78.8042 74 -78.9831 75 -77.6749 76 -77.9672 77 -78.5138 78 -78.0249 79 -78.3085 80 -78.2505 81 -77.3286 82 -78.1383 83 -78.3210 84 -78.3333 85 -77.2150 86 -78.1576 87 -78.5294 88 -77.9668 89 -77.8185 90 -78.3140 91 -78.0564 92 -78.5547 93 -78.1779 94 -78.0011 95 -78.5335 96 -78.1540 97 -78.3443 98 -78.1610 99 -77.6597 100 -78.1505 101 -77.7038 102 -78.2893 103 -77.8248 104 -78.6776 105 -78.7790 106 -78.6547 107 -78.7134 108 -78.6459 109 -78.6821 110 -78.8818 111 -78.7316 112 -78.2760 113 -78.3571 114 -78.0934 115 -78.4958 116 -78.8619 117 -79.4900 118 -79.1121 119 -78.5631 120 -78.8042 121 -78.9831 122 -78.6348 123 -77.6749 124 -78.6273 125 -78.0249 126 -78.1383 127 -78.1576 128 -78.3140 129 -78.1779 130 -78.1540 131 -78.1505 132 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5.90181 23.62042 14.19903 -0.031686 -0.002682 0.088975 1.49491 1.84561 11.48882 -0.085312 0.073679 -0.294013 0.50528 11.76190 14.88402 0.002767 0.009475 -0.058741 -0.13642 20.54755 12.64653 0.006570 -0.006594 0.051977 7.68430 4.92378 12.92450 0.032076 0.028244 0.028559 -0.17526 14.29192 20.48605 -0.065234 0.210563 0.417400 6.55144 13.80862 17.53378 0.024116 0.055140 0.048109 1.83804 20.06373 8.66381 -0.040369 0.028538 -0.064989 4.53592 18.00338 17.13370 0.012644 -0.130500 -0.044627 1.75609 24.10076 16.61451 0.025715 0.079676 0.051073 6.58555 23.85658 16.99684 0.069474 -0.023255 -0.100171 -0.75459 23.28888 17.70036 -0.165993 -0.022584 0.091738 6.91566 22.32362 18.86551 0.081073 -0.112655 -0.063425 4.18492 0.14633 14.74016 -0.015106 -0.024752 0.125622 4.01506 24.76901 16.02515 -0.022362 -0.064129 -0.016096 7.44583 24.67183 19.11627 0.080385 0.037645 -0.012286 4.59118 0.92564 16.98416 -0.009853 0.107801 0.145444 6.64479 0.71260 13.35534 -0.079186 0.036930 -0.034070 6.54383 7.07383 18.84001 0.058469 0.082523 0.068617 0.71919 8.11807 19.59841 0.131188 0.010083 0.347794 0.90035 1.49052 17.56937 0.117443 0.055884 -0.046324 4.31449 22.34642 17.88063 0.005041 -0.056061 -0.008081 -0.54928 24.49485 14.88402 0.002767 0.009475 -0.058741 7.60600 1.07567 17.53378 0.024116 0.055140 0.048109 5.59048 5.27043 17.13370 0.012644 -0.130500 -0.044627 7.70543 13.03605 10.50404 -0.019370 -0.033974 -0.008212 6.16762 12.99811 10.77136 -0.089028 -0.135882 0.064429 1.76629 11.28502 11.54626 -0.005510 0.015479 -0.090901 0.96623 12.13097 12.58436 -0.050783 -0.145565 0.173090 6.93187 7.41061 11.55931 0.054670 -0.046722 -0.086245 0.58920 18.07677 14.02755 -0.014130 -0.022006 -0.036675 6.91125 0.17467 20.33706 0.002664 -0.002551 0.031713 7.75654 8.67105 12.00771 -0.004206 -0.081378 -0.043632 -0.29137 16.81540 13.65667 0.047608 -0.020964 -0.004520 7.64534 1.14718 21.38433 -0.006377 0.039215 -0.029825 2.62552 7.87571 16.38193 0.008303 -0.018914 -0.029419 4.96029 17.63687 9.08317 0.148341 -0.200058 -0.059836 2.63368 5.35022 19.62230 -0.223538 0.261297 -0.125431 1.29670 8.01171 17.16670 0.084574 0.049219 0.087562 6.34087 17.36177 8.43017 0.089374 0.045702 -0.042833 1.28539 5.69870 20.31567 0.071121 -0.338872 0.014605 8.75999 0.30309 10.50404 -0.019370 -0.033974 -0.008212 7.74284 10.47526 13.79676 0.039808 -0.026883 -0.018275 -0.33747 15.03271 11.86327 -0.017406 -0.007885 0.022024 7.22217 0.26516 10.77136 -0.089028 -0.135882 0.064429 6.25157 10.84617 13.51082 -0.018630 0.007919 -0.027513 1.06848 14.39949 12.21836 -0.092926 0.018936 0.151359 1.04541 8.42220 11.86019 0.062994 0.048870 -0.014814 6.53696 17.14027 13.76342 0.004382 -0.034149 -0.004943 0.80237 0.97394 21.26209 -0.025043 0.021425 -0.167792 1.27108 8.33945 13.40467 -0.000390 -0.041842 -0.098167 6.19028 17.08829 12.24861 -0.033803 -0.067469 0.026456 0.63887 2.49822 20.83290 -0.002935 -0.085094 -0.348146 2.60276 8.23168 8.93536 -0.010017 -0.061570 0.017918 3.87170 7.34162 8.67919 -0.007341 -0.027452 -0.012910 0.71173 24.01798 11.54626 -0.005510 0.015479 -0.090901 5.69907 14.17934 14.00020 0.004228 0.020504 -0.000993 -0.08833 24.86393 12.58436 -0.050783 -0.145565 0.173090 6.47367 13.06614 13.22040 0.020482 -0.065754 0.005279 5.19670 19.05699 18.24481 -0.031842 0.049186 0.064890 -0.06900 21.71153 19.95771 -0.036742 -0.054936 -0.196613 4.75581 20.45152 18.82867 0.068660 -0.006975 -0.143985 0.40680 20.16513 19.76913 -0.176087 0.157839 -0.271610 5.87731 20.14357 11.55931 0.054670 -0.046722 -0.086245 1.64376 5.34382 14.02755 -0.014130 -0.022006 -0.036675 5.85670 12.90763 20.33706 0.002664 -0.002551 0.031713 0.52487 14.93774 17.79929 -0.118959 -0.064167 -0.046977 6.70198 21.40400 12.00771 -0.004206 -0.081378 -0.043632 0.76319 4.08245 13.65667 0.047608 -0.020964 -0.004520 6.59078 13.88014 21.38433 -0.006377 0.039215 -0.029825 -0.34315 14.32795 16.60035 0.031213 0.030541 0.026212 1.57096 20.60866 16.38193 0.008303 -0.018914 -0.029419 6.01485 4.90392 9.08317 0.148341 -0.200058 -0.059836 1.57913 18.08317 19.62230 -0.223538 0.261297 -0.125431 4.82752 10.27901 18.38215 -0.053550 0.011529 0.038397 0.24214 20.74467 17.16670 0.084574 0.049219 0.087562 7.39543 4.62882 8.43017 0.089374 0.045702 -0.042833 0.23083 18.43165 20.31567 0.071121 -0.338872 0.014605 6.21500 9.59163 18.39149 0.112880 0.122213 0.061790 6.68828 23.20822 13.79676 0.039808 -0.026883 -0.018275 0.71709 2.29975 11.86327 -0.017406 -0.007885 0.022024 -0.28924 12.21724 15.22068 0.023718 -0.003973 -0.019701 5.19701 23.57913 13.51082 -0.018630 0.007919 -0.027513 2.12304 1.66653 12.21836 -0.092926 0.018936 0.151359 1.21346 12.44082 14.78614 -0.015604 0.004052 0.050688 -0.00915 21.15515 11.86019 0.062994 0.048870 -0.014814 7.59152 4.40732 13.76342 0.004382 -0.034149 -0.004943 -0.25219 13.70689 21.26209 -0.025043 0.021425 -0.167792 6.44379 14.51974 16.85040 0.038431 -0.166032 0.029669 0.21653 21.07241 13.40467 -0.000390 -0.041842 -0.098167 7.24483 4.35534 12.24861 -0.033803 -0.067469 0.026456 -0.41569 15.23117 20.83290 -0.002935 -0.085094 -0.348146 6.10075 13.01196 17.16382 0.044732 0.040315 -0.117278 1.54820 20.96463 8.93536 -0.010017 -0.061570 0.017918 4.93680 17.31222 16.53760 -0.014327 0.120626 0.112407 2.81715 20.07458 8.67919 -0.007341 -0.027452 -0.012910 3.56018 17.97156 17.01793 0.063209 0.052030 -0.007209 6.75363 1.44639 14.00020 0.004228 0.020504 -0.000993 7.52823 0.33318 13.22040 0.020482 -0.065754 0.005279 6.25126 6.32403 18.24481 -0.031842 0.049186 0.064890 0.98556 8.97858 19.95771 -0.036742 -0.054936 -0.196613 5.81037 7.71857 18.82867 0.068660 -0.006975 -0.143985 1.46136 7.43218 19.76913 -0.176087 0.157839 -0.271610 1.57942 2.20479 17.79929 -0.118959 -0.064167 -0.046977 0.71140 1.59499 16.60035 0.031213 0.030541 0.026212 3.77296 23.01197 18.38215 -0.053550 0.011529 0.038397 5.16044 22.32458 18.39149 0.112880 0.122213 0.061790 -1.34379 24.95020 15.22068 0.023718 -0.003973 -0.019701 0.15890 25.17377 14.78614 -0.015604 0.004052 0.050688 7.49835 1.78678 16.85040 0.038431 -0.166032 0.029669 7.15530 0.27901 17.16382 0.044732 0.040315 -0.117278 5.99136 4.57926 16.53760 -0.014327 0.120626 0.112407 4.61474 5.23860 17.01793 0.063209 0.052030 -0.007209 8.77271 7.99296 9.29873 -0.077772 -0.011034 -0.078475 4.62615 9.93160 10.35219 0.088731 0.002536 -0.026517 5.67456 6.64151 14.23224 0.015059 0.002304 0.003887 1.82702 19.00086 11.23347 0.050695 -0.031953 0.095028 5.75924 2.70983 18.93901 0.029709 -0.091526 0.002624 7.71815 20.72592 9.29873 -0.077772 -0.011034 -0.078475 -0.87139 17.39305 16.72435 -0.003125 0.013610 -0.015485 3.57159 22.66455 10.35219 0.088731 0.002536 -0.026517 2.66208 15.65553 15.24545 0.009905 -0.027839 0.061235 4.62000 19.37447 14.23224 0.015059 0.002304 0.003887 2.88158 6.26791 11.23347 0.050695 -0.031953 0.095028 4.70468 15.44279 18.93901 0.029709 -0.091526 0.002624 1.73979 12.64986 18.87694 0.031322 0.030837 0.081473 0.18317 4.66010 16.72435 -0.003125 0.013610 -0.015485 3.71664 2.92257 15.24545 0.009905 -0.027839 0.061235 0.68523 25.38281 18.87694 0.031322 0.030837 0.081473 1.56189 9.59333 10.32121 -0.019186 0.052954 -0.018098 7.60597 10.49762 11.07635 0.059932 -0.016859 0.037689 2.85055 5.94218 15.47068 0.057856 -0.026770 0.052159 4.75451 19.68449 9.94831 -0.068617 -0.014979 -0.084139 2.91589 3.52844 18.29357 -0.093130 0.101568 0.046097 0.50733 22.32628 10.32121 -0.019186 0.052954 -0.018098 5.90447 15.93789 15.39439 -0.002039 0.063142 0.009133 6.55141 23.23057 11.07635 0.059932 -0.016859 0.037689 -0.31861 14.87942 14.57265 -0.006585 0.034778 -0.004424 1.79599 18.67514 15.47068 0.057856 -0.026770 0.052159 5.80907 6.95153 9.94831 -0.068617 -0.014979 -0.084139 1.86133 16.26139 18.29357 -0.093130 0.101568 0.046097 4.37736 11.68908 20.01733 0.020014 0.038974 -0.020645 6.95903 3.20493 15.39439 -0.002039 0.063142 0.009133 0.73595 2.14647 14.57265 -0.006585 0.034778 -0.004424 3.32281 24.42204 20.01733 0.020014 0.038974 -0.020645 ----------------------------------------------------------------------------------- total drift: 0.112162 -0.105825 0.085906 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.6621982905 eV energy without entropy= -1368.6621982905 energy(sigma->0) = -1368.66219829 d Force = 0.2824407E-01[-0.335E-02, 0.598E-01] d Energy = 0.2893156E-01-0.687E-03 d Force = 0.7986360E+02[ 0.801E+02, 0.796E+02] d Ewald = 0.7986385E+02-0.250E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2916247E-01 (-0.5331100E+01) number of electron 1119.9999997 magnetization augmentation part 70.0438330 magnetization free energy = -0.134786143078E+04 energy without entropy= -0.134786143078E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1128451E+00 (-0.1288949E+00) number of electron 1119.9999997 magnetization augmentation part 70.0615077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8754 0.8754 free energy = -0.134797427592E+04 energy without entropy= -0.134797427592E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.6659110E-02 (-0.3249812E-02) number of electron 1119.9999997 magnetization augmentation part 70.0473025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 1.0802 1.7061 free energy = -0.134796761681E+04 energy without entropy= -0.134796761681E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2552901E-02 (-0.2488491E-02) number of electron 1119.9999997 magnetization augmentation part 70.0371350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 2.0999 0.9475 0.9475 free energy = -0.134796506391E+04 energy without entropy= -0.134796506391E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1527127E-03 (-0.4704693E-03) number of electron 1119.9999997 magnetization augmentation part 70.0402442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 2.5462 1.0386 1.0386 0.8235 free energy = -0.134796491120E+04 energy without entropy= -0.134796491120E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1225618E-03 (-0.1558517E-03) number of electron 1119.9999997 magnetization augmentation part 70.0410401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 2.5637 0.9488 0.9488 1.0397 1.0397 free energy = -0.134796503376E+04 energy without entropy= -0.134796503376E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.5185882E-04 (-0.1328285E-04) number of electron 1119.9999997 magnetization augmentation part 70.0410401 magnetization free energy = -0.134796508562E+04 energy without entropy= -0.134796508562E+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 -43.3514 2 -42.7292 3 -43.3514 4 -42.5987 5 -42.9139 6 -43.0399 7 -42.8273 8 -42.7292 9 -42.6244 10 -42.5987 11 -42.9139 12 -42.7024 13 -43.0399 14 -42.8273 15 -42.6244 16 -42.7024 17 -98.0912 18 -98.8293 19 -98.6472 20 -97.9101 21 -98.0912 22 -98.3845 23 -98.9148 24 -98.8293 25 -98.6472 26 -97.9101 27 -98.6364 28 -98.3845 29 -98.9148 30 -98.4899 31 -98.6364 32 -98.4899 33 -77.6946 34 -77.8772 35 -77.9186 36 -77.1799 37 -78.8368 38 -77.6946 39 -77.9669 40 -78.5651 41 -78.3300 42 -78.2691 43 -77.3888 44 -78.3232 45 -78.3639 46 -77.1989 47 -78.5354 48 -77.9337 49 -77.8263 50 -77.8772 51 -78.0827 52 -78.5530 53 -77.9186 54 -78.0336 55 -78.6179 56 -78.3589 57 -78.2032 58 -77.6881 59 -77.1799 60 -77.6952 61 -78.2228 62 -78.6932 63 -78.6661 64 -78.7035 65 -78.8743 66 -78.3060 67 -78.3684 68 -78.0970 69 -78.8368 70 -78.8651 71 -79.4904 72 -78.5978 73 -78.8116 74 -78.9769 75 -77.6749 76 -77.9669 77 -78.5651 78 -78.0441 79 -78.3300 80 -78.2691 81 -77.3888 82 -78.1421 83 -78.3232 84 -78.3639 85 -77.1989 86 -78.1538 87 -78.5354 88 -77.9337 89 -77.8263 90 -78.2984 91 -78.0827 92 -78.5530 93 -78.2065 94 -78.0336 95 -78.6179 96 -78.1628 97 -78.3589 98 -78.2032 99 -77.6881 100 -78.1513 101 -77.6952 102 -78.2228 103 -77.8151 104 -78.6932 105 -78.7868 106 -78.6569 107 -78.7044 108 -78.6661 109 -78.7035 110 -78.8743 111 -78.7336 112 -78.3060 113 -78.3684 114 -78.0970 115 -78.5050 116 -78.8651 117 -79.4904 118 -79.1357 119 -78.5978 120 -78.8116 121 -78.9769 122 -78.6413 123 -77.6749 124 -78.6119 125 -78.0441 126 -78.1421 127 -78.1538 128 -78.2984 129 -78.2065 130 -78.1628 131 -78.1513 132 -77.8151 133 -78.7868 134 -78.6569 135 -78.7044 136 -78.7336 137 -78.5050 138 -79.1357 139 -78.6413 140 -78.6119 141 -42.5984 142 -42.2215 143 -41.8532 144 -42.6682 145 -41.9657 146 -41.8781 147 -41.4276 148 -41.8189 149 -42.2384 150 -43.0556 151 -41.7827 152 -41.9094 153 -41.6684 154 -41.9847 155 -41.7568 156 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is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2576406 Edisp (eV): -20.83009 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 314825.33031318016.48073************ 387.25661 2316.72374 821.62920 Hartree333236.13927335976.02746************ 411.86112 1609.30868 560.41738 E(xc) -5015.34944 -5014.16074 -5021.28843 0.28800 3.70952 1.30362 Local ************************638341.74547 -798.84710 -3761.88859 -1376.64591 n-local -1364.39854 -1364.85129 -1383.77719 -4.59333 8.20296 -0.77174 augment 313.38268 317.41165 332.96304 1.06162 -9.68786 0.63623 Kinetic 20380.68271 20397.67037 20667.22221 9.09371 -162.52616 -5.68231 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -21.79616 -23.65789 -20.99059 0.70037 0.94171 0.96776 ------------------------------------------------------------------------------------- Total -2.91336 -15.19291 -3.44763 6.82100 4.78399 1.85423 in kB -0.68176 -3.55533 -0.80679 1.59620 1.11951 0.43391 external pressure = -1.68 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.362E+02 0.198E+02 0.353E+03 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-0.040151 -0.19161 14.29967 20.47741 -0.020621 0.254698 0.437536 6.55328 13.80538 17.53088 0.036647 0.029824 0.069184 1.83358 20.06000 8.66590 -0.077924 0.014449 -0.072748 4.53674 18.00287 17.13870 0.006384 -0.060817 0.029386 1.75654 24.10229 16.61219 -0.025051 0.038164 0.063272 6.58592 23.85556 16.99518 0.102077 -0.030437 -0.055737 -0.75455 23.28261 17.70233 -0.116523 -0.006596 0.043146 6.91663 22.31797 18.86303 0.071785 0.005871 -0.084498 4.18231 0.14650 14.73745 -0.015025 -0.019899 0.113339 4.01422 24.76508 16.02045 -0.041290 -0.035819 -0.029480 7.45240 24.67293 19.11143 0.035748 -0.018582 0.006135 4.59462 0.92599 16.98279 -0.004603 -0.001323 0.043045 6.64155 0.71328 13.35288 -0.023620 0.028814 -0.020579 6.54099 7.07642 18.85036 0.160815 0.090719 0.130913 0.70593 8.10807 19.61129 0.211970 0.068485 0.347583 0.90435 1.48658 17.56426 0.059737 0.032795 -0.069188 4.31828 22.34959 17.88813 -0.007581 -0.051793 -0.018990 -0.54962 24.49620 14.88066 0.009932 -0.016842 -0.057134 7.60784 1.07242 17.53088 0.036647 0.029824 0.069184 5.59130 5.26991 17.13870 0.006384 -0.060817 0.029386 7.70005 13.03235 10.50621 -0.006561 -0.038402 -0.011312 6.16095 12.99055 10.77097 -0.023952 -0.063759 0.057239 1.76826 11.29055 11.54177 -0.019652 0.037512 -0.079338 0.96732 12.11673 12.59764 0.006782 -0.158264 0.153310 6.93310 7.40915 11.55056 0.036453 -0.051537 -0.098168 0.59256 18.07550 14.02840 0.016167 -0.004733 -0.006459 6.91050 0.17281 20.33963 0.036869 0.041246 0.041989 7.75545 8.66796 12.00614 -0.005264 -0.051462 -0.055411 -0.28761 16.81592 13.65785 0.040707 -0.051498 0.003191 7.64232 1.15744 21.37910 -0.009672 0.063745 0.095723 2.62876 7.87653 16.38051 -0.008054 -0.015732 -0.013764 4.96224 17.63640 9.07629 0.076121 -0.066859 -0.002315 2.63251 5.37674 19.59595 -0.215889 0.197296 -0.089490 1.30622 8.01379 17.17750 0.045574 0.029737 0.087865 6.34445 17.35510 8.42572 0.101363 0.074708 -0.021729 1.29609 5.68405 20.32975 0.034494 -0.371405 0.040208 8.75461 0.29939 10.50621 -0.006561 -0.038402 -0.011312 7.74326 10.47500 13.79807 -0.001945 -0.005312 0.005164 -0.34971 15.03295 11.85884 -0.033634 0.015666 0.079761 7.21551 0.25759 10.77097 -0.023952 -0.063759 0.057239 6.25170 10.84488 13.51123 0.003992 0.006803 0.000701 1.06113 14.39081 12.22190 -0.246246 0.073957 0.047648 1.04739 8.42393 11.86043 0.075791 0.083091 -0.047666 6.54065 17.14307 13.76445 -0.001267 -0.042016 0.007816 0.79631 0.99487 21.26097 -0.024200 -0.127341 -0.096558 1.26933 8.33384 13.40539 0.020149 -0.009532 -0.084012 6.18636 17.08480 12.25060 0.018640 -0.004530 0.089388 0.61458 2.50316 20.82864 0.047030 0.005192 -0.392080 2.60076 8.23060 8.93115 0.013841 -0.066248 0.021064 3.86720 7.32993 8.68217 0.001862 0.001134 -0.010924 0.71370 24.02351 11.54177 -0.019652 0.037512 -0.079338 5.69868 14.17956 13.99839 -0.006330 0.009649 -0.010086 -0.08724 24.84969 12.59764 0.006782 -0.158264 0.153310 6.46917 13.05987 13.22319 -0.014202 -0.050937 0.011338 5.19788 19.05910 18.25940 -0.074418 -0.029927 0.005197 -0.06807 21.70893 19.94097 -0.073167 -0.037181 -0.201599 4.76325 20.46260 18.81696 0.001692 0.051525 -0.142956 0.39677 20.16017 19.78926 -0.178723 0.087742 -0.280786 5.87855 20.14211 11.55056 0.036453 -0.051537 -0.098168 1.64712 5.34254 14.02840 0.016167 -0.004733 -0.006459 5.85594 12.90576 20.33963 0.036869 0.041246 0.041989 0.52295 14.93519 17.79695 -0.069947 -0.016049 -0.029474 6.70089 21.40091 12.00614 -0.005264 -0.051462 -0.055411 0.76695 4.08296 13.65785 0.040707 -0.051498 0.003191 6.58776 13.89039 21.37910 -0.009672 0.063745 0.095723 -0.34279 14.33159 16.59586 0.036245 0.017995 0.046377 1.57420 20.60948 16.38051 -0.008054 -0.015732 -0.013764 6.01680 4.90345 9.07629 0.076121 -0.066859 -0.002315 1.57795 18.10970 19.59595 -0.215889 0.197296 -0.089490 4.82475 10.27924 18.38740 -0.034920 -0.002155 0.033961 0.25166 20.74674 17.17750 0.045574 0.029737 0.087865 7.39901 4.62214 8.42572 0.101363 0.074708 -0.021729 0.24153 18.41700 20.32975 0.034494 -0.371405 0.040208 6.22003 9.60412 18.39795 0.112652 0.115611 0.074463 6.68870 23.20795 13.79807 -0.001945 -0.005312 0.005164 0.70485 2.30000 11.85884 -0.033634 0.015666 0.079761 -0.29042 12.21605 15.21892 0.025891 0.001744 -0.019138 5.19714 23.57783 13.51123 0.003992 0.006803 0.000701 2.11569 1.65786 12.22190 -0.246246 0.073957 0.047648 1.21414 12.44201 14.78918 -0.020930 0.016330 0.049697 -0.00717 21.15689 11.86043 0.075791 0.083091 -0.047666 7.59521 4.41011 13.76445 -0.001267 -0.042016 0.007816 -0.25825 13.72783 21.26097 -0.024200 -0.127341 -0.096558 6.44736 14.51724 16.84939 0.031527 -0.137114 0.003151 0.21477 21.06679 13.40539 0.020149 -0.009532 -0.084012 7.24092 4.35185 12.25060 0.018640 -0.004530 0.089388 -0.43998 15.23612 20.82864 0.047030 0.005192 -0.392080 6.10034 13.01081 17.15946 0.049491 0.035796 -0.111156 1.54620 20.96355 8.93115 0.013841 -0.066248 0.021064 4.93933 17.31757 16.54107 0.012201 0.057267 0.060310 2.81264 20.06288 8.68217 0.001862 0.001134 -0.010924 3.56236 17.97617 17.01523 0.040622 0.046264 -0.011209 6.75324 1.44661 13.99839 -0.006330 0.009649 -0.010086 7.52373 0.32691 13.22319 -0.014202 -0.050937 0.011338 6.25244 6.32614 18.25940 -0.074418 -0.029927 0.005197 0.98649 8.97597 19.94097 -0.073167 -0.037181 -0.201599 5.81781 7.72964 18.81696 0.001692 0.051525 -0.142956 1.45133 7.42722 19.78926 -0.178723 0.087742 -0.280786 1.57751 2.20224 17.79695 -0.069947 -0.016049 -0.029474 0.71177 1.59863 16.59586 0.036245 0.017995 0.046377 3.77019 23.01219 18.38740 -0.034920 -0.002155 0.033961 5.16548 22.33708 18.39795 0.112652 0.115611 0.074463 -1.34498 24.94901 15.21892 0.025891 0.001744 -0.019138 0.15959 25.17496 14.78918 -0.020930 0.016330 0.049697 7.50192 1.78428 16.84939 0.031527 -0.137114 0.003151 7.15490 0.27786 17.15946 0.049491 0.035796 -0.111156 5.99389 4.58461 16.54107 0.012201 0.057267 0.060310 4.61692 5.24322 17.01523 0.040622 0.046264 -0.011209 8.77787 7.98671 9.30416 -0.082665 0.002536 -0.099321 4.62532 9.93649 10.34779 0.091065 -0.012717 -0.020817 5.67579 6.64143 14.23315 0.010967 0.003553 0.002483 1.83506 19.00119 11.23125 0.049472 -0.023270 0.107875 5.76121 2.69953 18.93426 0.020040 -0.070088 0.008868 7.72331 20.71967 9.30416 -0.082665 0.002536 -0.099321 -0.86417 17.39458 16.72380 -0.022919 0.005417 -0.013282 3.57076 22.66945 10.34779 0.091065 -0.012717 -0.020817 2.66154 15.65488 15.24992 0.016471 -0.017991 0.058037 4.62123 19.37439 14.23315 0.010967 0.003553 0.002483 2.88962 6.26824 11.23125 0.049472 -0.023270 0.107875 4.70665 15.43249 18.93426 0.020040 -0.070088 0.008868 1.73742 12.66001 18.88283 0.039459 0.015465 0.068560 0.19039 4.66163 16.72380 -0.022919 0.005417 -0.013282 3.71610 2.92192 15.24992 0.016471 -0.017991 0.058037 0.68286 25.39297 18.88283 0.039459 0.015465 0.068560 1.56368 9.59964 10.31714 -0.024891 0.048529 -0.006212 7.60142 10.49680 11.07976 0.068650 -0.019646 0.039436 2.85318 5.93936 15.47948 0.057276 -0.018054 0.049185 4.75379 19.69358 9.93286 -0.066911 -0.021618 -0.075204 2.91315 3.53037 18.30579 -0.091870 0.100247 0.020735 0.50912 22.33259 10.31714 -0.024891 0.048529 -0.006212 5.90489 15.94176 15.39540 0.005666 0.052246 0.004623 6.54686 23.22976 11.07976 0.068650 -0.019646 0.039436 -0.31976 14.87870 14.57406 -0.006323 0.040196 -0.005582 1.79862 18.67232 15.47948 0.057276 -0.018054 0.049185 5.80835 6.96063 9.93286 -0.066911 -0.021618 -0.075204 1.85859 16.26332 18.30579 -0.091870 0.100247 0.020735 4.37521 11.69181 20.01847 0.019954 0.042110 -0.020506 6.95945 3.20881 15.39540 0.005666 0.052246 0.004623 0.73480 2.14575 14.57406 -0.006323 0.040196 -0.005582 3.32065 24.42476 20.01847 0.019954 0.042110 -0.020506 ----------------------------------------------------------------------------------- total drift: 0.107362 -0.133978 -0.057721 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.7951710122 eV energy without entropy= -1368.7951710122 energy(sigma->0) = -1368.79517101 d Force = 0.1330589E+00[ 0.862E-01, 0.180E+00] d Energy = 0.1329727E+00 0.862E-04 d Force = 0.1788134E+03[ 0.180E+03, 0.178E+03] d Ewald = 0.1788124E+03 0.926E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.132973 1 .order -0.133059 -0.179943 -0.086175 (g-gl).g = 0.625E+00 g.g = 0.530E+00 gl.gl = 0.596E+00 g(Force) = 0.530E+00 g(Stress)= 0.000E+00 ortho =-0.139E-01 gamma = 1.04799 trial = 0.34906 opt step = 0.66985 (harmonic = 0.66985) maximal distance =0.05089964 next E = -1368.834855 (d E = -0.17266) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4733984E-01 (-0.4502793E+01) number of electron 1120.0000000 magnetization augmentation part 70.0250425 magnetization free energy = -0.134791769392E+04 energy without entropy= -0.134791769392E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.9502640E-01 (-0.1089426E+00) number of electron 1120.0000000 magnetization augmentation part 70.0410146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8795 0.8795 free energy = -0.134801272031E+04 energy without entropy= -0.134801272031E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.5710694E-02 (-0.2747472E-02) number of electron 1120.0000000 magnetization augmentation part 70.0283808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 1.0756 1.6920 free energy = -0.134800700962E+04 energy without entropy= -0.134800700962E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2203498E-02 (-0.2062284E-02) number of electron 1120.0000000 magnetization augmentation part 70.0191110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3215 2.0824 0.9411 0.9411 free energy = -0.134800480612E+04 energy without entropy= -0.134800480612E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.7662886E-04 (-0.3878201E-03) number of electron 1120.0000000 magnetization augmentation part 70.0220549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3516 2.5148 1.0320 1.0320 0.8278 free energy = -0.134800472949E+04 energy without entropy= -0.134800472949E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1297918E-03 (-0.1320229E-03) number of electron 1120.0000000 magnetization augmentation part 70.0228035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3041 2.5456 0.9519 0.9519 1.0356 1.0356 free energy = -0.134800485928E+04 energy without entropy= -0.134800485928E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.7239866E-04 (-0.1089602E-04) number of electron 1120.0000000 magnetization augmentation part 70.0228035 magnetization free energy = -0.134800493168E+04 energy without entropy= -0.134800493168E+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 -43.3543 2 -42.7563 3 -43.3543 4 -42.6253 5 -42.9410 6 -43.0056 7 -42.8382 8 -42.7563 9 -42.6181 10 -42.6253 11 -42.9410 12 -42.7067 13 -43.0056 14 -42.8382 15 -42.6181 16 -42.7067 17 -98.1332 18 -98.8410 19 -98.6716 20 -97.9295 21 -98.1332 22 -98.3987 23 -98.9366 24 -98.8410 25 -98.6716 26 -97.9295 27 -98.6357 28 -98.3987 29 -98.9366 30 -98.5029 31 -98.6357 32 -98.5029 33 -77.7384 34 -77.8894 35 -77.9583 36 -77.2266 37 -78.8304 38 -77.7384 39 -77.9676 40 -78.6148 41 -78.3498 42 -78.2881 43 -77.4428 44 -78.3262 45 -78.3978 46 -77.1804 47 -78.5421 48 -77.9064 49 -77.8294 50 -77.8894 51 -78.1098 52 -78.5522 53 -77.9583 54 -78.0655 55 -78.6979 56 -78.3724 57 -78.2433 58 -77.7132 59 -77.2266 60 -77.6885 61 -78.1648 62 -78.7106 63 -78.6856 64 -78.7234 65 -78.8669 66 -78.3337 67 -78.3814 68 -78.0938 69 -78.8304 70 -78.8705 71 -79.4937 72 -78.6313 73 -78.8189 74 -78.9721 75 -77.6765 76 -77.9676 77 -78.6148 78 -78.0626 79 -78.3498 80 -78.2881 81 -77.4428 82 -78.1472 83 -78.3262 84 -78.3978 85 -77.1804 86 -78.1526 87 -78.5421 88 -77.9064 89 -77.8294 90 -78.2859 91 -78.1098 92 -78.5522 93 -78.2357 94 -78.0655 95 -78.6979 96 -78.1732 97 -78.3724 98 -78.2433 99 -77.7132 100 -78.1522 101 -77.6885 102 -78.1648 103 -77.8060 104 -78.7106 105 -78.7966 106 -78.6551 107 -78.6937 108 -78.6856 109 -78.7234 110 -78.8669 111 -78.7355 112 -78.3337 113 -78.3814 114 -78.0938 115 -78.5122 116 -78.8705 117 -79.4937 118 -79.1608 119 -78.6313 120 -78.8189 121 -78.9721 122 -78.6468 123 -77.6765 124 -78.5946 125 -78.0626 126 -78.1472 127 -78.1526 128 -78.2859 129 -78.2357 130 -78.1732 131 -78.1522 132 -77.8060 133 -78.7966 134 -78.6551 135 -78.6937 136 -78.7355 137 -78.5122 138 -79.1608 139 -78.6468 140 -78.5946 141 -42.5965 142 -42.1927 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-160.45624 -7.67146 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -21.75595 -23.59491 -20.99079 0.67753 0.94621 0.99727 ------------------------------------------------------------------------------------- Total -3.62513 -15.91353 -6.10087 7.24204 3.91261 0.70768 in kB -0.84833 -3.72397 -1.42768 1.69473 0.91560 0.16561 external pressure = -2.00 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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-0.114426 -0.200981 0.50462 11.76449 14.87757 0.008989 -0.042892 -0.046243 -0.13063 20.54611 12.64006 -0.058684 -0.122741 0.077850 7.68918 4.92203 12.92223 -0.024952 -0.065302 -0.095632 -0.20664 14.30679 20.46946 0.023895 0.279333 0.488163 6.55498 13.80239 17.52821 0.049420 0.024519 0.080511 1.82947 20.05658 8.66781 -0.114313 -0.007541 -0.085766 4.53750 18.00240 17.14330 0.004034 0.006494 0.079468 1.75696 24.10369 16.61007 -0.064376 0.003763 0.067397 6.58625 23.85461 16.99365 0.132902 -0.036546 -0.024185 -0.75452 23.27685 17.70413 -0.065891 -0.019434 -0.009272 6.91753 22.31279 18.86074 0.063799 0.126096 -0.102220 4.17990 0.14666 14.73497 -0.014121 -0.023858 0.088230 4.01345 24.76147 16.01612 -0.055180 -0.009151 -0.051345 7.45845 24.67393 19.10699 -0.009599 -0.062435 0.024452 4.59779 0.92631 16.98153 -0.004160 -0.098216 -0.060307 6.63857 0.71391 13.35062 0.021481 0.020179 -0.011696 6.53837 7.07880 18.85987 0.223551 0.103476 0.182697 0.69375 8.09888 19.62312 0.274042 0.139200 0.377042 0.90803 1.48295 17.55956 0.010065 0.018967 -0.085073 4.32177 22.35250 17.89502 -0.024649 -0.038506 -0.035673 -0.54994 24.49744 14.87757 0.008989 -0.042892 -0.046243 7.60954 1.06944 17.52821 0.049420 0.024519 0.080511 5.59206 5.26944 17.14330 0.004034 0.006494 0.079468 7.69511 13.02894 10.50821 0.005566 -0.042690 -0.014416 6.15482 12.98360 10.77061 0.036285 0.002620 0.050376 1.77007 11.29564 11.53764 -0.032782 0.057190 -0.069276 0.96833 12.10364 12.60984 0.083778 -0.168155 0.118098 6.93424 7.40781 11.54253 0.019866 -0.056295 -0.109753 0.59566 18.07433 14.02918 0.045249 0.011176 0.021287 6.90981 0.17110 20.34199 0.068310 0.081490 0.050871 7.75445 8.66511 12.00471 -0.005870 -0.026328 -0.066154 -0.28416 16.81639 13.65893 0.034736 -0.079038 0.009153 7.63954 1.16686 21.37430 -0.014058 0.087850 0.203687 2.63173 7.87728 16.37920 -0.022666 -0.014034 0.000245 4.96404 17.63597 9.06996 0.008716 0.058278 0.048011 2.63144 5.40112 19.57173 -0.263292 0.212467 -0.001623 1.31498 8.01569 17.18742 0.013770 0.013552 0.086268 6.34775 17.34896 8.42163 0.110332 0.100401 -0.002812 1.30593 5.67058 20.34269 0.010370 -0.399915 0.056313 8.74967 0.29599 10.50821 0.005566 -0.042690 -0.014416 7.74364 10.47475 13.79928 -0.039878 0.013688 0.026261 -0.36096 15.03318 11.85477 -0.045964 0.032066 0.128819 7.20938 0.25064 10.77061 0.036285 0.002620 0.050376 6.25182 10.84368 13.51160 0.024656 0.005482 0.025565 1.05438 14.38284 12.22516 -0.388621 0.128343 -0.053240 1.04920 8.42552 11.86065 0.087442 0.114566 -0.077770 6.54404 17.14564 13.76539 -0.005798 -0.049056 0.018543 0.79074 1.01411 21.25993 -0.018094 -0.255522 -0.037749 1.26772 8.32868 13.40606 0.038979 0.019033 -0.072422 6.18276 17.08159 12.25242 0.067082 0.053656 0.146556 0.59225 2.50771 20.82472 0.095267 0.086608 -0.431288 2.59892 8.22961 8.92728 0.037122 -0.073401 0.022115 3.86305 7.31917 8.68491 0.009305 0.027539 -0.010654 0.71551 24.02859 11.53764 -0.032782 0.057190 -0.069276 5.69833 14.17976 13.99672 -0.015704 0.000341 -0.018581 -0.08623 24.83660 12.60984 0.083778 -0.168155 0.118098 6.46503 13.05411 13.22575 -0.048398 -0.035682 0.016925 5.19897 19.06103 18.27282 -0.114260 -0.105577 -0.050356 -0.06721 21.70653 19.92558 -0.119971 -0.067926 -0.221628 4.77008 20.47278 18.80620 -0.039356 0.087353 -0.143578 0.38754 20.15561 19.80775 -0.181288 0.024519 -0.284127 5.87968 20.14077 11.54253 0.019866 -0.056295 -0.109753 1.65021 5.34137 14.02918 0.045249 0.011176 0.021287 5.85525 12.90405 20.34199 0.068310 0.081490 0.050871 0.52119 14.93284 17.79480 -0.023581 0.028730 -0.012943 6.69989 21.39807 12.00471 -0.005870 -0.026328 -0.066154 0.77040 4.08343 13.65893 0.034736 -0.079038 0.009153 6.58498 13.89982 21.37430 -0.014058 0.087850 0.203687 -0.34245 14.33494 16.59174 0.041976 0.005692 0.066249 1.57717 20.61024 16.37920 -0.022666 -0.014034 0.000245 6.01860 4.90302 9.06996 0.008716 0.058278 0.048011 1.57688 18.13407 19.57173 -0.263292 0.212467 -0.001623 4.82220 10.27944 18.39223 -0.015888 -0.016030 0.028819 0.26042 20.74865 17.18742 0.013770 0.013552 0.086268 7.40231 4.61601 8.42163 0.110332 0.100401 -0.002812 0.25137 18.40353 20.34269 0.010370 -0.399915 0.056313 6.22466 9.61561 18.40388 0.109256 0.108111 0.083815 6.68908 23.20770 13.79928 -0.039878 0.013688 0.026261 0.69360 2.30023 11.85477 -0.045964 0.032066 0.128819 -0.29152 12.21496 15.21730 0.028630 0.006911 -0.019751 5.19726 23.57664 13.51160 0.024656 0.005482 0.025565 2.10894 1.64989 12.22516 -0.388621 0.128343 -0.053240 1.21478 12.44310 14.79197 -0.026446 0.026618 0.048224 -0.00535 21.15848 11.86065 0.087442 0.114566 -0.077770 7.59860 4.41268 13.76539 -0.005798 -0.049056 0.018543 -0.26382 13.74707 21.25993 -0.018094 -0.255522 -0.037749 6.45063 14.51495 16.84845 0.025684 -0.110494 -0.021576 0.21316 21.06163 13.40606 0.038979 0.019033 -0.072422 7.23731 4.34864 12.25242 0.067082 0.053656 0.146556 -0.46231 15.24066 20.82472 0.095267 0.086608 -0.431288 6.09997 13.00976 17.15545 0.054681 0.032697 -0.105870 1.54436 20.96256 8.92728 0.037122 -0.073401 0.022115 4.94165 17.32248 16.54426 0.037515 0.000678 0.012054 2.80849 20.05213 8.68491 0.009305 0.027539 -0.010654 3.56436 17.98041 17.01274 0.023662 0.041082 -0.015213 6.75288 1.44681 13.99672 -0.015704 0.000341 -0.018581 7.51959 0.32115 13.22575 -0.048398 -0.035682 0.016925 6.25353 6.32808 18.27282 -0.114260 -0.105577 -0.050356 0.98735 8.97358 19.92558 -0.119971 -0.067926 -0.221628 5.82464 7.73982 18.80620 -0.039356 0.087353 -0.143578 1.44210 7.42266 19.80775 -0.181288 0.024519 -0.284127 1.57575 2.19989 17.79480 -0.023581 0.028730 -0.012943 0.71211 1.60198 16.59174 0.041976 0.005692 0.066249 3.76765 23.01240 18.39223 -0.015888 -0.016030 0.028819 5.17011 22.34857 18.40388 0.109256 0.108111 0.083815 -1.34608 24.94792 15.21730 0.028630 0.006911 -0.019751 0.16022 25.17605 14.79197 -0.026446 0.026618 0.048224 7.50519 1.78199 16.84845 0.025684 -0.110494 -0.021576 7.15453 0.27681 17.15545 0.054681 0.032697 -0.105870 5.99621 4.58953 16.54426 0.037515 0.000678 0.012054 4.61892 5.24746 17.01274 0.023662 0.041082 -0.015213 8.78261 7.98097 9.30914 -0.082516 0.010281 -0.106013 4.62457 9.94099 10.34375 0.094672 -0.023883 -0.016227 5.67692 6.64136 14.23398 0.008087 0.004959 0.000195 1.84245 19.00150 11.22921 0.041436 -0.014137 0.121174 5.76302 2.69007 18.92990 0.015216 -0.054505 0.011864 7.72805 20.71392 9.30914 -0.082516 0.010281 -0.106013 -0.85754 17.39599 16.72329 -0.035796 -0.002769 -0.006938 3.57001 22.67395 10.34375 0.094672 -0.023883 -0.016227 2.66104 15.65429 15.25403 0.024847 -0.008801 0.046434 4.62236 19.37431 14.23398 0.008087 0.004959 0.000195 2.89701 6.26854 11.22921 0.041436 -0.014137 0.121174 4.70846 15.42302 18.92990 0.015216 -0.054505 0.011864 1.73524 12.66934 18.88824 0.042397 0.007223 0.056446 0.19701 4.66303 16.72329 -0.035796 -0.002769 -0.006938 3.71560 2.92133 15.25403 0.024847 -0.008801 0.046434 0.68068 25.40230 18.88824 0.042397 0.007223 0.056446 1.56533 9.60544 10.31340 -0.029178 0.045732 0.003506 7.59723 10.49605 11.08289 0.076591 -0.021591 0.041128 2.85560 5.93677 15.48757 0.056387 -0.009540 0.044576 4.75313 19.70193 9.91867 -0.063835 -0.026814 -0.068550 2.91063 3.53214 18.31702 -0.091456 0.097849 -0.001890 0.51077 22.33839 10.31340 -0.029178 0.045732 0.003506 5.90528 15.94533 15.39633 0.013721 0.040264 -0.000782 6.54268 23.22901 11.08289 0.076591 -0.021591 0.041128 -0.32081 14.87804 14.57535 -0.005892 0.044135 -0.008315 1.80104 18.66973 15.48757 0.056387 -0.009540 0.044576 5.80769 6.96898 9.91867 -0.063835 -0.026814 -0.068550 1.85607 16.26509 18.31702 -0.091456 0.097849 -0.001890 4.37323 11.69431 20.01951 0.020207 0.044726 -0.021316 6.95983 3.21237 15.39633 0.013721 0.040264 -0.000782 0.73374 2.14508 14.57535 -0.005892 0.044135 -0.008315 3.31867 24.42726 20.01951 0.020207 0.044726 -0.021316 ----------------------------------------------------------------------------------- total drift: -0.020016 -0.115101 0.003801 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.8345849885 eV energy without entropy= -1368.8345849885 energy(sigma->0) = -1368.83458499 d Force = 0.3906169E-01[-0.107E-02, 0.792E-01] d Energy = 0.3941398E-01-0.352E-03 d Force = 0.1658369E+03[ 0.167E+03, 0.165E+03] d Ewald = 0.1658373E+03-0.432E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5011747E-01 (-0.6279557E+01) number of electron 1120.0000007 magnetization augmentation part 70.0552061 magnetization free energy = -0.134805497676E+04 energy without entropy= -0.134805497676E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1284837E+00 (-0.1482698E+00) number of electron 1120.0000007 magnetization augmentation part 70.0472883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9157 0.9157 free energy = -0.134818346042E+04 energy without entropy= -0.134818346042E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.8382977E-02 (-0.3993342E-02) number of electron 1120.0000007 magnetization augmentation part 70.0464254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 1.0648 1.7004 free energy = -0.134817507744E+04 energy without entropy= -0.134817507744E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2935342E-02 (-0.2759291E-02) number of electron 1120.0000007 magnetization augmentation part 70.0501359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3071 2.0508 0.9352 0.9352 free energy = -0.134817214210E+04 energy without entropy= -0.134817214210E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1635977E-03 (-0.5337214E-03) number of electron 1120.0000007 magnetization augmentation part 70.0481357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3194 2.3881 1.0419 1.0419 0.8057 free energy = -0.134817197850E+04 energy without entropy= -0.134817197850E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1172270E-03 (-0.1656066E-03) number of electron 1120.0000007 magnetization augmentation part 70.0469880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2838 2.4459 1.0327 1.0327 0.9539 0.9539 free energy = -0.134817209573E+04 energy without entropy= -0.134817209573E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.6681506E-04 (-0.1282475E-04) number of electron 1120.0000007 magnetization augmentation part 70.0469880 magnetization free energy = -0.134817216255E+04 energy without entropy= -0.134817216255E+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 -43.3481 2 -42.7797 3 -43.3481 4 -42.6430 5 -42.9226 6 -42.9977 7 -42.8387 8 -42.7797 9 -42.6256 10 -42.6430 11 -42.9226 12 -42.7281 13 -42.9977 14 -42.8387 15 -42.6256 16 -42.7281 17 -98.1008 18 -98.8530 19 -98.6524 20 -97.9539 21 -98.1008 22 -98.4126 23 -98.9062 24 -98.8530 25 -98.6524 26 -97.9539 27 -98.6466 28 -98.4126 29 -98.9062 30 -98.5204 31 -98.6466 32 -98.5204 33 -77.6755 34 -77.8708 35 -77.9338 36 -77.2324 37 -78.8133 38 -77.6755 39 -77.9929 40 -78.5779 41 -78.3397 42 -78.2572 43 -77.5073 44 -78.3410 45 -78.3565 46 -77.2393 47 -78.5871 48 -77.9289 49 -77.8071 50 -77.8708 51 -78.1100 52 -78.4840 53 -77.9338 54 -78.0658 55 -78.6644 56 -78.3719 57 -78.2640 58 -77.7089 59 -77.2324 60 -77.7227 61 -78.2062 62 -78.7093 63 -78.7042 64 -78.7453 65 -78.8830 66 -78.3730 67 -78.3773 68 -78.0738 69 -78.8133 70 -78.8796 71 -79.4992 72 -78.6470 73 -78.8248 74 -78.9742 75 -77.6751 76 -77.9929 77 -78.5779 78 -78.0652 79 -78.3397 80 -78.2572 81 -77.5073 82 -78.1652 83 -78.3410 84 -78.3565 85 -77.2393 86 -78.1654 87 -78.5871 88 -77.9289 89 -77.8071 90 -78.3220 91 -78.1100 92 -78.4840 93 -78.2677 94 -78.0658 95 -78.6644 96 -78.1847 97 -78.3719 98 -78.2640 99 -77.7089 100 -78.1408 101 -77.7227 102 -78.2062 103 -77.8342 104 -78.7093 105 -78.8022 106 -78.6642 107 -78.7102 108 -78.7042 109 -78.7453 110 -78.8830 111 -78.7537 112 -78.3730 113 -78.3773 114 -78.0738 115 -78.5333 116 -78.8796 117 -79.4992 118 -79.1866 119 -78.6470 120 -78.8248 121 -78.9742 122 -78.6814 123 -77.6751 124 -78.6040 125 -78.0652 126 -78.1652 127 -78.1654 128 -78.3220 129 -78.2677 130 -78.1847 131 -78.1408 132 -77.8342 133 -78.8022 134 -78.6642 135 -78.7102 136 -78.7537 137 -78.5333 138 -79.1866 139 -78.6814 140 -78.6040 141 -42.5274 142 -42.1632 143 -41.8184 144 -42.6363 145 -41.9901 146 -41.9583 147 -41.4771 148 -41.8605 149 -42.2547 150 -42.9983 151 -41.8335 152 -41.9939 153 -41.6597 154 -42.0460 155 -41.6871 156 -41.7110 157 -42.5274 158 -42.5823 159 -43.0337 160 -42.1632 161 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interactions contributing to vdW energy: 2576456 Edisp (eV): -20.82212 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 314440.04887317690.66769************ 367.87174 2297.38192 871.66431 Hartree332850.65714335626.61392************ 394.95964 1606.57960 588.19187 E(xc) -5015.54084 -5014.20550 -5021.41166 0.28874 3.62385 1.39362 Local ************************637582.85184 -760.71825 -3745.11031 -1450.37889 n-local -1363.75256 -1365.33019 -1383.54168 -4.51307 8.20079 -0.44990 augment 313.90250 317.43015 332.56321 0.84530 -9.39562 0.34980 Kinetic 20386.56318 20398.33830 20661.92470 6.77854 -158.10858 -10.96237 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -21.77722 -23.57748 -21.03352 0.65158 0.93352 1.02578 ------------------------------------------------------------------------------------- Total -2.91467 -13.47861 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0.428E+00 0.647E+00 -.475E+00 0.419E-02 0.106E-01 -.152E-01 ----------------------------------------------------------------------------------------------- 0.648E+02 -.138E+02 -.759E+02 0.164E-11 0.212E-11 -.932E-11 -.646E+02 0.137E+02 0.756E+02 -.459E-01 0.131E-02 0.212E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.52859 15.33828 9.99772 -0.243981 0.090772 -0.073448 -0.46076 6.33518 12.73827 -0.046965 -0.045606 0.000498 2.58315 2.60533 9.99772 -0.243981 0.090772 -0.073448 1.36295 10.13819 15.88083 -0.036443 0.000330 0.069132 6.00802 15.35284 9.94721 0.221401 -0.088350 -0.086840 8.51665 7.54365 18.87936 -0.165579 0.081051 0.177375 3.71291 12.74432 12.75593 -0.003595 -0.013908 0.058849 -1.51532 19.06813 12.73827 -0.046965 -0.045606 0.000498 7.97647 13.96497 18.98548 -0.111053 -0.092639 -0.238905 0.30839 22.87114 15.88083 -0.036443 0.000330 0.069132 7.06258 2.61989 9.94721 0.221401 -0.088350 -0.086840 6.09528 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-0.010884 -0.045873 0.029791 1.82277 20.05273 8.66817 -0.001189 -0.067107 -0.098741 4.53840 18.00202 17.14984 0.016493 0.059996 0.125056 1.75613 24.10528 16.60912 -0.072750 0.012913 0.070267 6.58926 23.85286 16.99152 0.106459 -0.041136 -0.036951 -0.75579 23.27025 17.70590 0.068129 -0.051482 -0.073119 6.91976 22.30971 18.85624 -0.004373 0.071957 -0.039895 4.17703 0.14635 14.73404 -0.030038 0.003316 0.018450 4.01152 24.75739 16.01043 -0.054345 0.047244 -0.029431 7.46478 24.67377 19.10267 -0.041539 -0.125048 0.015978 4.60112 0.92470 16.97897 -0.014411 -0.027700 -0.023751 6.63579 0.71498 13.34795 0.044914 0.002960 -0.000417 6.54000 7.08344 18.87378 -0.018182 0.038048 -0.001649 0.68608 8.09173 19.64341 -0.058846 -0.077242 0.148186 0.91219 1.47942 17.55279 -0.032251 -0.016164 0.011695 4.32503 22.35487 17.90174 0.083978 -0.006245 0.066841 -0.55010 24.49792 14.87331 0.006821 -0.023478 -0.047508 7.61235 1.06670 17.52693 -0.010884 -0.045873 0.029791 5.59296 5.26906 17.14984 0.016493 0.059996 0.125056 7.68989 13.02442 10.51008 -0.160114 0.101076 0.025874 6.14893 12.97615 10.77123 0.039496 0.065394 0.042582 1.77136 11.30226 11.53181 -0.032719 0.170009 0.012444 0.97108 12.08617 12.62536 0.135734 -0.164120 0.105153 6.93587 7.40524 11.53167 0.067135 -0.041008 -0.059422 0.59989 18.07329 14.03044 0.062149 0.031444 0.045479 6.91043 0.17087 20.34555 -0.045141 -0.035435 0.036942 7.75325 8.66152 12.00184 -0.000166 -0.002555 -0.066244 -0.27974 16.81532 13.66028 0.050686 -0.006161 -0.016732 7.63627 1.17878 21.37317 -0.034687 -0.028771 -0.171100 2.63449 7.87782 16.37780 -0.020868 -0.020695 -0.000407 4.96615 17.63667 9.06410 -0.032031 0.112119 0.079236 2.62503 5.43165 19.54558 -0.172127 0.078790 -0.022858 1.32469 8.01802 17.19985 0.097481 0.078624 0.036844 6.35350 17.34435 8.41716 -0.094861 0.001323 0.079016 1.31674 5.64808 20.35778 0.277558 -0.242705 -0.001102 8.74445 0.29146 10.51008 -0.160114 0.101076 0.025874 7.74326 10.47476 13.80111 -0.019330 0.000637 0.020041 -0.37401 15.03406 11.85295 0.251337 -0.125888 -0.028150 7.20349 0.24319 10.77123 0.039496 0.065394 0.042582 6.25244 10.84251 13.51251 0.013891 0.002797 0.023348 1.03935 14.37680 12.22761 -0.292626 0.088966 0.029651 1.05291 8.42952 11.85935 0.063563 0.015807 0.027287 6.54758 17.14743 13.76678 -0.001052 -0.018017 -0.032891 0.78437 1.02978 21.25806 -0.032266 -0.353478 0.141864 1.26675 8.32349 13.40534 0.055182 0.046186 -0.026435 6.18021 17.07920 12.25731 0.002662 -0.034734 0.028906 0.57007 2.51434 20.81190 0.094356 0.335488 -0.255538 2.59768 8.22707 8.92355 0.030337 -0.022452 0.036097 3.85877 7.30813 8.68766 -0.096837 0.043332 -0.015019 0.71680 24.03521 11.53181 -0.032719 0.170009 0.012444 5.69763 14.17999 13.99455 -0.021131 -0.000272 -0.025442 -0.08348 24.81913 12.62536 0.135734 -0.164120 0.105153 6.45960 13.04718 13.22886 -0.051033 -0.029181 0.021440 5.19786 19.06102 18.28628 -0.046142 0.001878 0.051133 -0.06868 21.70260 19.90457 0.012158 0.246896 -0.107780 4.77667 20.48550 18.79172 0.077942 0.007762 -0.109923 0.37398 20.15119 19.82204 -0.001721 -0.113969 -0.188584 5.88131 20.13820 11.53167 0.067135 -0.041008 -0.059422 1.65445 5.34033 14.03044 0.062149 0.031444 0.045479 5.85587 12.90382 20.34555 -0.045141 -0.035435 0.036942 0.51883 14.93088 17.79223 0.027424 0.081754 0.005955 6.69869 21.39448 12.00184 -0.000166 -0.002555 -0.066244 0.77482 4.08237 13.66028 0.050686 -0.006161 -0.016732 6.58171 13.91173 21.37317 -0.034687 -0.028771 -0.171100 -0.34125 14.33866 16.58861 0.024839 0.005524 -0.019357 1.57993 20.61077 16.37780 -0.020868 -0.020695 -0.000407 6.02071 4.90371 9.06410 -0.032031 0.112119 0.079236 1.57047 18.16460 19.54558 -0.172127 0.078790 -0.022858 4.81914 10.27935 18.39802 0.009721 -0.047402 0.007982 0.27013 20.75098 17.19985 0.097481 0.078624 0.036844 7.40806 4.61139 8.41716 -0.094861 0.001323 0.079016 0.26218 18.38104 20.35778 0.277558 -0.242705 -0.001102 6.23184 9.63016 18.41195 -0.023589 0.090427 0.011791 6.68870 23.20771 13.80111 -0.019330 0.000637 0.020041 0.68055 2.30111 11.85295 0.251337 -0.125888 -0.028150 -0.29212 12.21392 15.21515 0.034605 -0.003681 -0.025182 5.19788 23.57546 13.51251 0.013891 0.002797 0.023348 2.09391 1.64385 12.22761 -0.292626 0.088966 0.029651 1.21493 12.44480 14.79594 -0.033880 0.019430 0.042099 -0.00165 21.16248 11.85935 0.063563 0.015807 0.027287 7.60214 4.41448 13.76678 -0.001052 -0.018017 -0.032891 -0.27019 13.76273 21.25806 -0.032266 -0.353478 0.141864 6.45467 14.51027 16.84702 0.028438 -0.044210 -0.051032 0.21219 21.05644 13.40534 0.055182 0.046186 -0.026435 7.23477 4.34625 12.25731 0.002662 -0.034734 0.028906 -0.48449 15.24729 20.81190 0.094356 0.335488 -0.255538 6.10066 13.00927 17.14901 0.079285 0.044496 -0.065895 1.54312 20.96003 8.92355 0.030337 -0.022452 0.036097 4.94491 17.32780 16.54794 0.057767 -0.032445 -0.012384 2.80421 20.04108 8.68766 -0.096837 0.043332 -0.015019 3.56699 17.98581 17.00976 -0.003935 0.039196 -0.014453 6.75219 1.44703 13.99455 -0.021131 -0.000272 -0.025442 7.51416 0.31422 13.22886 -0.051033 -0.029181 0.021440 6.25242 6.32806 18.28628 -0.046142 0.001878 0.051133 0.98588 8.96964 19.90457 0.012158 0.246896 -0.107780 5.83123 7.75254 18.79172 0.077942 0.007762 -0.109923 1.42854 7.41823 19.82204 -0.001721 -0.113969 -0.188584 1.57338 2.19793 17.79223 0.027424 0.081754 0.005955 0.71331 1.60571 16.58861 0.024839 0.005524 -0.019357 3.76458 23.01230 18.39802 0.009721 -0.047402 0.007982 5.17728 22.36311 18.41195 -0.023589 0.090427 0.011791 -1.34668 24.94688 15.21515 0.034605 -0.003681 -0.025182 0.16037 25.17776 14.79594 -0.033880 0.019430 0.042099 7.50923 1.77731 16.84702 0.028438 -0.044210 -0.051032 7.15522 0.27632 17.14901 0.079285 0.044496 -0.065895 5.99947 4.59484 16.54794 0.057767 -0.032445 -0.012384 4.62155 5.25285 17.00976 -0.003935 0.039196 -0.014453 8.78609 7.97497 9.31241 -0.077768 0.028098 -0.114160 4.62564 9.94537 10.33906 0.091030 -0.024116 -0.021355 5.67829 6.64137 14.23488 0.013499 0.004224 -0.005068 1.85124 19.00154 11.22943 0.013478 -0.015190 0.113332 5.76527 2.67877 18.92543 -0.009422 -0.029304 0.014184 7.73153 20.70793 9.31241 -0.077768 0.028098 -0.114160 -0.85111 17.39745 16.72261 -0.053949 -0.006870 0.002190 3.57108 22.67833 10.33906 0.091030 -0.024116 -0.021355 2.66099 15.65347 15.25939 0.024253 -0.007246 0.031871 4.62374 19.37433 14.23488 0.013499 0.004224 -0.005068 2.90580 6.26859 11.22943 0.013478 -0.015190 0.113332 4.71071 15.41173 18.92543 -0.009422 -0.029304 0.014184 1.73374 12.67955 18.89520 0.040798 -0.012365 0.042006 0.20345 4.66450 16.72261 -0.053949 -0.006870 0.002190 3.71555 2.92052 15.25939 0.024253 -0.007246 0.031871 0.67918 25.41251 18.89520 0.040798 -0.012365 0.042006 1.56652 9.61261 10.30943 -0.035793 0.037279 0.029023 7.59425 10.49481 11.08709 0.082186 -0.020219 0.039983 2.85933 5.93379 15.49718 0.060470 -0.003067 0.036121 4.75115 19.71041 9.90198 -0.053092 -0.027612 -0.057100 2.90608 3.53600 18.32910 -0.087428 0.078572 -0.032252 0.51196 22.34556 10.30943 -0.035793 0.037279 0.029023 5.90596 15.94997 15.39732 0.014403 0.031106 -0.001436 6.53969 23.22777 11.08709 0.082186 -0.020219 0.039983 -0.32207 14.87820 14.57658 -0.005157 0.052841 -0.024103 1.80477 18.66674 15.49718 0.060470 -0.003067 0.036121 5.80571 6.97746 9.90198 -0.053092 -0.027612 -0.057100 1.85153 16.26895 18.32910 -0.087428 0.078572 -0.032252 4.37150 11.69790 20.02021 -0.002676 0.026730 -0.028815 6.96052 3.21702 15.39732 0.014403 0.031106 -0.001436 0.73249 2.14524 14.57658 -0.005157 0.052841 -0.024103 3.31694 24.43086 20.02021 -0.002676 0.026730 -0.028815 ----------------------------------------------------------------------------------- total drift: 0.113749 -0.046340 -0.128936 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.9942860684 eV energy without entropy= -1368.9942860684 energy(sigma->0) = -1368.99428607 d Force = 0.1591228E+00[ 0.892E-01, 0.229E+00] d Energy = 0.1597011E+00-0.578E-03 d Force = 0.1652312E+03[ 0.166E+03, 0.164E+03] d Ewald = 0.1652285E+03 0.270E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.159701 1 .order -0.159123 -0.229015 -0.089231 (g-gl).g = 0.444E+00 g.g = 0.557E+00 gl.gl = 0.530E+00 g(Force) = 0.557E+00 g(Stress)= 0.000E+00 ortho =-0.334E-02 gamma = 0.83749 trial = 0.41322 opt step = 0.66683 (harmonic = 0.67699) maximal distance =0.04927096 next E = -1369.021803 (d E = -0.18722) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1032075E-01 (-0.2366102E+01) number of electron 1119.9999979 magnetization augmentation part 70.0625010 magnetization free energy = -0.134816177498E+04 energy without entropy= -0.134816177498E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4810368E-01 (-0.5573062E-01) number of electron 1119.9999979 magnetization augmentation part 70.0564121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9078 0.9078 free energy = -0.134820987866E+04 energy without entropy= -0.134820987866E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3169328E-02 (-0.1517494E-02) number of electron 1119.9999979 magnetization augmentation part 70.0578301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 1.0621 1.7069 free energy = -0.134820670933E+04 energy without entropy= -0.134820670933E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1141540E-02 (-0.1056613E-02) number of electron 1119.9999979 magnetization augmentation part 70.0607216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3146 2.0758 0.9340 0.9340 free energy = -0.134820556779E+04 energy without entropy= -0.134820556779E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3055582E-04 (-0.2120676E-03) number of electron 1119.9999979 magnetization augmentation part 70.0593374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 2.4025 1.0348 1.0348 0.8049 free energy = -0.134820553723E+04 energy without entropy= -0.134820553723E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7010918E-04 (-0.6315874E-04) number of electron 1119.9999979 magnetization augmentation part 70.0593374 magnetization free energy = -0.134820560734E+04 energy without entropy= -0.134820560734E+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 -43.3404 2 -42.7951 3 -43.3404 4 -42.6560 5 -42.9073 6 -42.9945 7 -42.8376 8 -42.7951 9 -42.6327 10 -42.6560 11 -42.9073 12 -42.7436 13 -42.9945 14 -42.8376 15 -42.6327 16 -42.7436 17 -98.0763 18 -98.8625 19 -98.6391 20 -97.9714 21 -98.0763 22 -98.4227 23 -98.8859 24 -98.8625 25 -98.6391 26 -97.9714 27 -98.6555 28 -98.4227 29 -98.8859 30 -98.5328 31 -98.6555 32 -98.5328 33 -77.6325 34 -77.8553 35 -77.9148 36 -77.2326 37 -78.8002 38 -77.6325 39 -78.0097 40 -78.5535 41 -78.3349 42 -78.2360 43 -77.5497 44 -78.3522 45 -78.3304 46 -77.2768 47 -78.6176 48 -77.9426 49 -77.7935 50 -77.8553 51 -78.1116 52 -78.4396 53 -77.9148 54 -78.0674 55 -78.6436 56 -78.3737 57 -78.2767 58 -77.7086 59 -77.2326 60 -77.7454 61 -78.2317 62 -78.7070 63 -78.7166 64 -78.7597 65 -78.8950 66 -78.3989 67 -78.3728 68 -78.0583 69 -78.8002 70 -78.8864 71 -79.5001 72 -78.6579 73 -78.8287 74 -78.9769 75 -77.6748 76 -78.0097 77 -78.5535 78 -78.0684 79 -78.3349 80 -78.2360 81 -77.5497 82 -78.1785 83 -78.3522 84 -78.3304 85 -77.2768 86 -78.1756 87 -78.6176 88 -77.9426 89 -77.7935 90 -78.3472 91 -78.1116 92 -78.4396 93 -78.2895 94 -78.0674 95 -78.6436 96 -78.1936 97 -78.3737 98 -78.2767 99 -77.7086 100 -78.1353 101 -77.7454 102 -78.2317 103 -77.8524 104 -78.7070 105 -78.8051 106 -78.6715 107 -78.7199 108 -78.7166 109 -78.7597 110 -78.8950 111 -78.7664 112 -78.3989 113 -78.3728 114 -78.0583 115 -78.5478 116 -78.8864 117 -79.5001 118 -79.2036 119 -78.6579 120 -78.8287 121 -78.9769 122 -78.7047 123 -77.6748 124 -78.6113 125 -78.0684 126 -78.1785 127 -78.1756 128 -78.3472 129 -78.2895 130 -78.1936 131 -78.1353 132 -77.8524 133 -78.8051 134 -78.6715 135 -78.7199 136 -78.7664 137 -78.5478 138 -79.2036 139 -78.7047 140 -78.6113 141 -42.4830 142 -42.1415 143 -41.7921 144 -42.6156 145 -41.9915 146 -41.9869 147 -41.5233 148 -41.8729 149 -42.2521 150 -42.9534 151 -41.8566 152 -42.0061 153 -41.6494 154 -42.0614 155 -41.6478 156 -41.6470 157 -42.4830 158 -42.5921 159 -42.9778 160 -42.1415 161 -42.3049 162 -43.0057 163 -41.7821 164 -42.2910 165 -43.2695 166 -42.1425 167 -42.2596 168 -41.5963 169 -41.5260 170 -41.5695 171 -41.7921 172 -42.3368 173 -42.6156 174 -42.6842 175 -41.7672 176 -42.9329 177 -42.4127 178 -41.3753 179 -41.9915 180 -41.9869 181 -41.5233 182 -41.9672 183 -41.8729 184 -42.2521 185 -42.9534 186 -42.2400 187 -41.8566 188 -42.0061 189 -41.6494 190 -41.6911 191 -42.0614 192 -41.6478 193 -41.6470 194 -42.0495 195 -42.5921 196 -42.9778 197 -42.8952 198 -42.3049 199 -43.0057 200 -42.6527 201 -41.7821 202 -42.2909 203 -43.2695 204 -42.2287 205 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6.63408 0.71565 13.34631 0.054331 -0.004306 0.009434 6.54101 7.08628 18.88231 -0.180824 0.024641 -0.106746 0.68136 8.08735 19.65586 -0.248516 -0.157944 0.037683 0.91475 1.47725 17.54864 -0.062414 -0.049331 0.066513 4.32704 22.35633 17.90587 0.140406 0.016078 0.129113 -0.55021 24.49822 14.87070 0.015973 -0.011058 -0.034393 7.61408 1.06503 17.52615 -0.045352 -0.095985 0.007539 5.59351 5.26883 17.15385 0.010179 0.084831 0.154892 7.68669 13.02164 10.51122 -0.257991 0.186965 0.049426 6.14531 12.97158 10.77161 0.041776 0.104224 0.037604 1.77216 11.30632 11.52823 -0.033277 0.238280 0.061642 0.97277 12.07545 12.63488 0.185857 -0.159560 0.084741 6.93686 7.40366 11.52501 0.095926 -0.032490 -0.028431 0.60249 18.07265 14.03122 0.072227 0.043133 0.059222 6.91081 0.17073 20.34773 -0.116863 -0.110135 0.029295 7.75251 8.65932 12.00008 0.004036 0.011866 -0.066709 -0.27703 16.81467 13.66110 0.060412 0.037836 -0.032621 7.63426 1.18609 21.37249 -0.046698 -0.103430 -0.392787 2.63618 7.87815 16.37694 -0.019326 -0.024891 -0.001094 4.96745 17.63709 9.06050 -0.056041 0.144131 0.097371 2.62109 5.45039 19.52952 -0.156548 0.052834 0.006583 1.33065 8.01945 17.20747 0.150754 0.118650 0.004258 6.35703 17.34151 8.41442 -0.216513 -0.056885 0.128744 1.32338 5.63427 20.36704 0.440972 -0.142941 -0.034004 8.74125 0.28869 10.51122 -0.257991 0.186965 0.049426 7.74302 10.47476 13.80223 -0.006312 -0.007237 0.016059 -0.38202 15.03461 11.85183 0.430749 -0.216300 -0.122102 7.19987 0.23862 10.77161 0.041776 0.104224 0.037604 6.25282 10.84179 13.51307 0.007187 0.001602 0.021295 1.03013 14.37310 12.22911 -0.236491 0.063668 0.075910 1.05518 8.43198 11.85854 0.049996 -0.043942 0.088778 6.54976 17.14853 13.76763 0.002380 0.000945 -0.065350 0.78046 1.03939 21.25692 -0.038937 -0.413272 0.253039 1.26616 8.32030 13.40490 0.066260 0.063775 0.002363 6.17864 17.07773 12.26031 -0.037339 -0.090007 -0.043429 0.55645 2.51841 20.80403 0.093361 0.491420 -0.146820 2.59691 8.22552 8.92126 0.027175 0.008945 0.044771 3.85614 7.30134 8.68935 -0.161243 0.053856 -0.018142 0.71760 24.03928 11.52823 -0.033277 0.238280 0.061642 5.69720 14.18012 13.99322 -0.023971 -0.001115 -0.030341 -0.08179 24.80840 12.63488 0.185857 -0.159560 0.084741 6.45627 13.04293 13.23076 -0.054628 -0.024122 0.024281 5.19718 19.06101 18.29455 -0.005970 0.066675 0.112238 -0.06958 21.70018 19.89167 0.086271 0.409346 -0.060939 4.78072 20.49331 18.78284 0.159910 -0.053351 -0.082704 0.36565 20.14847 19.83080 0.114380 -0.202541 -0.128488 5.88230 20.13662 11.52501 0.095926 -0.032490 -0.028431 1.65705 5.33969 14.03122 0.072227 0.043133 0.059222 5.85625 12.90369 20.34773 -0.116863 -0.110135 0.029295 0.51737 14.92968 17.79065 0.059571 0.114898 0.017854 6.69795 21.39227 12.00008 0.004036 0.011866 -0.066709 0.77753 4.08171 13.66110 0.060412 0.037836 -0.032621 6.57970 13.91905 21.37249 -0.046698 -0.103430 -0.392787 -0.34052 14.34095 16.58669 0.014904 0.005481 -0.071487 1.58162 20.61110 16.37694 -0.019326 -0.024891 -0.001094 6.02201 4.90414 9.06050 -0.056041 0.144131 0.097371 1.56653 18.18334 19.52952 -0.156548 0.052834 0.006583 4.81726 10.27929 18.40157 0.027066 -0.067284 -0.005518 0.27610 20.75240 17.20747 0.150754 0.118650 0.004258 7.41159 4.60856 8.41442 -0.216513 -0.056885 0.128744 0.26882 18.36723 20.36704 0.440972 -0.142941 -0.034004 6.23624 9.63909 18.41690 -0.105196 0.077465 -0.033098 6.68847 23.20772 13.80223 -0.006312 -0.007237 0.016059 0.67254 2.30165 11.85183 0.430749 -0.216300 -0.122102 -0.29250 12.21328 15.21384 0.038951 -0.010327 -0.029227 5.19826 23.57474 13.51307 0.007187 0.001602 0.021295 2.08468 1.64014 12.22911 -0.236491 0.063668 0.075910 1.21502 12.44585 14.79838 -0.038736 0.014040 0.037994 0.00062 21.16494 11.85854 0.049996 -0.043942 0.088778 7.60432 4.41558 13.76763 0.002380 0.000945 -0.065350 -0.27410 13.77234 21.25692 -0.038937 -0.413272 0.253039 6.45715 14.50740 16.84614 0.030790 -0.003008 -0.069789 0.21160 21.05326 13.40490 0.066260 0.063775 0.002363 7.23320 4.34478 12.26031 -0.037339 -0.090007 -0.043429 -0.49811 15.25136 20.80403 0.093361 0.491420 -0.146820 6.10108 13.00898 17.14506 0.095001 0.051422 -0.041555 1.54235 20.95847 8.92126 0.027175 0.008945 0.044771 4.94691 17.33106 16.55020 0.070954 -0.051616 -0.027158 2.80158 20.03430 8.68935 -0.161243 0.053856 -0.018142 3.56860 17.98912 17.00793 -0.017769 0.038442 -0.013756 6.75176 1.44717 13.99322 -0.023971 -0.001115 -0.030341 7.51083 0.30997 13.23076 -0.054628 -0.024122 0.024281 6.25174 6.32805 18.29455 -0.005970 0.066675 0.112238 0.98498 8.96722 19.89167 0.086271 0.409346 -0.060939 5.83527 7.76035 18.78284 0.159910 -0.053351 -0.082704 1.42021 7.41551 19.83080 0.114380 -0.202541 -0.128488 1.57193 2.19673 17.79065 0.059571 0.114898 0.017854 0.71404 1.60800 16.58669 0.014904 0.005481 -0.071487 3.76270 23.01224 18.40157 0.027066 -0.067284 -0.005518 5.18168 22.37204 18.41690 -0.105196 0.077465 -0.033098 -1.34706 24.94624 15.21384 0.038951 -0.010327 -0.029227 0.16046 25.17881 14.79838 -0.038736 0.014040 0.037994 7.51171 1.77444 16.84614 0.030790 -0.003008 -0.069789 7.15564 0.27602 17.14506 0.095001 0.051422 -0.041555 6.00146 4.59810 16.55020 0.070954 -0.051616 -0.027158 4.62316 5.25616 17.00793 -0.017769 0.038442 -0.013756 8.78822 7.97130 9.31441 -0.077652 0.034878 -0.123233 4.62630 9.94806 10.33619 0.088456 -0.025794 -0.023336 5.67914 6.64139 14.23544 0.016631 0.004178 -0.006351 1.85664 19.00157 11.22956 0.005825 -0.013610 0.111534 5.76665 2.67184 18.92269 -0.013917 -0.013354 0.013722 7.73366 20.70425 9.31441 -0.077652 0.034878 -0.123233 -0.84715 17.39835 16.72219 -0.066658 -0.010173 0.006062 3.57174 22.68101 10.33619 0.088456 -0.025794 -0.023336 2.66097 15.65297 15.26268 0.024791 -0.005476 0.027808 4.62458 19.37434 14.23544 0.016631 0.004178 -0.006351 2.91120 6.26862 11.22956 0.005825 -0.013610 0.111534 4.71210 15.40479 18.92269 -0.013917 -0.013354 0.013722 1.73281 12.68582 18.89947 0.042926 -0.019632 0.035251 0.20740 4.66539 16.72219 -0.066658 -0.010173 0.006062 3.71552 2.92002 15.26268 0.024791 -0.005476 0.027808 0.67826 25.41878 18.89947 0.042926 -0.019632 0.035251 1.56725 9.61701 10.30699 -0.039740 0.031686 0.043985 7.59242 10.49405 11.08967 0.086173 -0.020685 0.039324 2.86162 5.93196 15.50308 0.064647 0.001309 0.031094 4.74993 19.71562 9.89175 -0.045937 -0.028178 -0.048898 2.90330 3.53837 18.33652 -0.084050 0.066813 -0.049567 0.51269 22.34996 10.30699 -0.039740 0.031686 0.043985 5.90639 15.95282 15.39793 0.015368 0.026307 -0.001200 6.53786 23.22701 11.08967 0.086173 -0.020685 0.039324 -0.32284 14.87830 14.57733 -0.004584 0.058402 -0.032578 1.80706 18.66491 15.50308 0.064647 0.001309 0.031094 5.80449 6.98266 9.89175 -0.045937 -0.028178 -0.048898 1.84874 16.27132 18.33652 -0.084050 0.066813 -0.049567 4.37044 11.70011 20.02064 -0.015677 0.016157 -0.033859 6.96095 3.21987 15.39793 0.015368 0.026307 -0.001200 0.73172 2.14534 14.57733 -0.004584 0.058402 -0.032578 3.31588 24.43306 20.02064 -0.015677 0.016157 -0.033859 ----------------------------------------------------------------------------------- total drift: 0.063103 0.018028 -0.167712 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.0228805232 eV energy without entropy= -1369.0228805232 energy(sigma->0) = -1369.02288052 d Force = 0.2774574E-01[ 0.725E-03, 0.548E-01] d Energy = 0.2859445E-01-0.849E-03 d Force = 0.1023962E+03[ 0.103E+03, 0.102E+03] d Ewald = 0.1023960E+03 0.130E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1288456E-01 (-0.7571741E+01) number of electron 1119.9999952 magnetization augmentation part 70.1011956 magnetization free energy = -0.134821842180E+04 energy without entropy= -0.134821842180E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1552506E+00 (-0.1746231E+00) number of electron 1119.9999952 magnetization augmentation part 70.0939171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9547 0.9547 free energy = -0.134837367237E+04 energy without entropy= -0.134837367237E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1147380E-01 (-0.4153513E-02) number of electron 1119.9999952 magnetization augmentation part 70.0904081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5180 1.0207 2.0152 free energy = -0.134836219858E+04 energy without entropy= -0.134836219858E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3772420E-02 (-0.3591438E-02) number of electron 1119.9999952 magnetization augmentation part 70.0950494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 2.1901 0.8946 0.8946 free energy = -0.134835842615E+04 energy without entropy= -0.134835842615E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.7455949E-04 (-0.6835849E-03) number of electron 1119.9999952 magnetization augmentation part 70.0933867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 2.3312 0.9960 0.9960 0.8285 free energy = -0.134835835160E+04 energy without entropy= -0.134835835160E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2317586E-04 (-0.2191747E-03) number of electron 1119.9999952 magnetization augmentation part 70.0911678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 2.4074 1.0921 1.0921 0.9005 0.9005 free energy = -0.134835832842E+04 energy without entropy= -0.134835832842E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.7579765E-04 (-0.1510719E-04) number of electron 1119.9999952 magnetization augmentation part 70.0911678 magnetization free energy = -0.134835840422E+04 energy without entropy= -0.134835840422E+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 -43.3805 2 -42.8134 3 -43.3805 4 -42.6974 5 -42.9313 6 -42.9934 7 -42.8834 8 -42.8134 9 -42.6588 10 -42.6974 11 -42.9313 12 -42.7828 13 -42.9934 14 -42.8834 15 -42.6588 16 -42.7828 17 -98.0515 18 -98.8705 19 -98.6179 20 -97.9803 21 -98.0515 22 -98.4532 23 -98.8760 24 -98.8705 25 -98.6179 26 -97.9803 27 -98.6791 28 -98.4532 29 -98.8760 30 -98.5732 31 -98.6791 32 -98.5732 33 -77.6254 34 -77.8978 35 -77.8944 36 -77.1550 37 -78.8347 38 -77.6254 39 -78.0403 40 -78.5290 41 -78.3748 42 -78.2564 43 -77.5550 44 -78.3466 45 -78.3270 46 -77.2423 47 -78.5984 48 -77.9297 49 -77.8529 50 -77.8978 51 -78.1514 52 -78.4987 53 -77.8944 54 -78.0987 55 -78.6464 56 -78.3943 57 -78.2431 58 -77.7323 59 -77.1550 60 -77.7705 61 -78.1775 62 -78.7406 63 -78.7372 64 -78.7812 65 -78.8846 66 -78.4510 67 -78.3830 68 -78.0720 69 -78.8347 70 -78.9212 71 -79.5600 72 -78.6800 73 -78.8325 74 -78.9041 75 -77.6666 76 -78.0403 77 -78.5290 78 -78.1206 79 -78.3748 80 -78.2564 81 -77.5550 82 -78.2094 83 -78.3466 84 -78.3270 85 -77.2423 86 -78.1865 87 -78.5984 88 -77.9297 89 -77.8529 90 -78.3500 91 -78.1514 92 -78.4987 93 -78.3044 94 -78.0987 95 -78.6464 96 -78.2490 97 -78.3943 98 -78.2431 99 -77.7323 100 -78.1937 101 -77.7705 102 -78.1775 103 -77.8983 104 -78.7406 105 -78.8490 106 -78.6871 107 -78.7192 108 -78.7372 109 -78.7812 110 -78.8846 111 -78.7918 112 -78.4510 113 -78.3830 114 -78.0720 115 -78.5856 116 -78.9212 117 -79.5600 118 -79.2493 119 -78.6800 120 -78.8325 121 -78.9041 122 -78.7802 123 -77.6666 124 -78.6064 125 -78.1206 126 -78.2094 127 -78.1865 128 -78.3500 129 -78.3044 130 -78.2490 131 -78.1937 132 -77.8983 133 -78.8490 134 -78.6871 135 -78.7192 136 -78.7918 137 -78.5856 138 -79.2493 139 -78.7802 140 -78.6064 141 -42.5875 142 -42.1787 143 -41.8426 144 -42.6530 145 -42.0248 146 -41.9905 147 -41.4968 148 -41.8655 149 -42.2862 150 -43.0714 151 -41.8873 152 -41.9194 153 -41.6164 154 -42.1468 155 -41.7220 156 -41.7190 157 -42.5875 158 -42.6319 159 -43.1622 160 -42.1787 161 -42.3484 162 -43.0367 163 -41.8041 164 -42.3335 165 -43.1405 166 -42.1347 167 -42.2171 168 -41.4978 169 -41.4929 170 -41.5889 171 -41.8426 172 -42.3880 173 -42.6530 174 -42.7438 175 -41.7839 176 -42.8104 177 -42.4299 178 -41.3743 179 -42.0248 180 -41.9905 181 -41.4968 182 -41.9688 183 -41.8655 184 -42.2862 185 -43.0714 186 -42.2558 187 -41.8873 188 -41.9194 189 -41.6164 190 -41.7236 191 -42.1468 192 -41.7220 193 -41.7190 194 -42.0972 195 -42.6319 196 -43.1622 197 -42.9357 198 -42.3484 199 -43.0367 200 -42.6919 201 -41.8041 202 -42.3335 203 -43.1406 204 -42.2798 205 -42.1347 206 -42.2171 207 -41.4978 208 -42.1275 209 -41.4929 210 -42.1208 211 -41.5889 212 -42.2836 213 -42.3880 214 -42.7438 215 -41.7839 216 -42.8104 217 -42.4299 218 -41.3743 219 -41.9688 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-151.46356 -13.50602 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -21.82989 -23.55422 -21.11420 0.60944 0.91782 1.05669 ------------------------------------------------------------------------------------- Total 2.11279 -11.04776 -1.91114 5.68606 2.12932 -0.20366 in kB 0.49442 -2.58532 -0.44723 1.33061 0.49829 -0.04766 external pressure = -0.85 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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1.47260 17.54333 -0.015266 0.039066 0.061326 4.33346 22.35907 17.91551 0.029939 0.032329 0.062988 -0.55001 24.49846 14.86565 0.007249 -0.006876 -0.016571 7.61589 1.06013 17.52504 -0.044312 0.012451 -0.071949 5.59464 5.27034 17.16389 0.032720 -0.032928 0.027034 7.67567 13.02128 10.51420 -0.001462 0.017141 -0.009461 6.14033 12.96643 10.77308 0.020821 0.115796 0.034152 1.77272 11.31831 11.52376 -0.049407 0.162386 -0.009524 0.97969 12.05432 12.65237 0.121488 -0.160095 0.133253 6.94064 7.40035 11.51346 0.066734 -0.049816 -0.036659 0.60837 18.07257 14.03382 0.000476 0.010696 -0.009566 6.90881 0.16804 20.35196 -0.059897 -0.024992 0.054653 7.75140 8.65597 11.99570 0.001035 -0.055509 -0.054237 -0.27124 16.81444 13.66173 0.044071 -0.000866 -0.021305 7.62992 1.19575 21.36257 -0.032839 0.041941 0.114578 2.63851 7.87813 16.37550 -0.043999 0.002229 0.027753 4.96831 17.64102 9.05678 0.146225 -0.124574 -0.025765 2.61115 5.48225 19.50339 -0.184927 0.129966 0.177785 1.34379 8.02444 17.22005 0.035203 0.053834 0.032060 6.35796 17.33560 8.41281 -0.023119 0.050401 0.053879 1.34412 5.60847 20.38143 0.202212 -0.236426 0.095229 8.73023 0.28833 10.51420 -0.001462 0.017141 -0.009461 7.74250 10.47461 13.80442 0.018377 -0.020931 0.002734 -0.38549 15.03065 11.84726 -0.048319 0.035900 0.048567 7.19489 0.23347 10.77308 0.020821 0.115796 0.034152 6.25360 10.84064 13.51446 -0.009480 -0.005913 0.002436 1.00973 14.36845 12.23327 -0.269698 0.056872 -0.024662 1.06002 8.43502 11.85922 0.037956 -0.042298 0.040390 6.55337 17.15036 13.76756 0.001018 -0.044517 0.039645 0.77318 1.04588 21.26070 -0.047604 -0.155155 0.021164 1.26668 8.31652 13.40423 0.021946 -0.009592 -0.097100 6.17525 17.07332 12.26425 0.014188 -0.004999 0.027045 0.53625 2.53607 20.78786 0.138995 0.436329 -0.030493 2.59627 8.22317 8.91852 0.045419 -0.093176 0.017360 3.84822 7.29145 8.69170 -0.033561 0.050310 -0.027636 0.71816 24.05127 11.52376 -0.049407 0.162386 -0.009524 5.69597 14.18032 13.99037 -0.014319 0.020256 -0.013371 -0.07487 24.78728 12.65237 0.121488 -0.160095 0.133253 6.44960 13.03543 13.23443 0.028412 -0.049551 0.023189 5.19594 19.06248 18.31059 -0.003218 0.055449 0.113128 -0.06913 21.70538 19.86919 -0.047620 -0.051245 -0.165678 4.79092 20.50489 18.76645 0.096112 0.015112 -0.070065 0.35458 20.13949 19.84228 0.164917 -0.242047 -0.034683 5.88608 20.13331 11.51346 0.066734 -0.049816 -0.036659 1.66293 5.33962 14.03382 0.000476 0.010696 -0.009566 5.85425 12.90100 20.35196 -0.059897 -0.024992 0.054653 0.51633 14.93028 17.78846 0.025080 0.069953 0.023114 6.69684 21.38893 11.99570 0.001035 -0.055509 -0.054237 0.78332 4.08149 13.66173 0.044071 -0.000866 -0.021305 6.57536 13.92871 21.36257 -0.032839 0.041941 0.114578 -0.33898 14.34482 16.58195 0.017987 -0.012950 -0.055103 1.58396 20.61108 16.37550 -0.043999 0.002229 0.027753 6.02287 4.90806 9.05678 0.146225 -0.124574 -0.025765 1.55659 18.21520 19.50339 -0.184927 0.129966 0.177785 4.81479 10.27769 18.40726 0.038869 -0.076523 -0.002413 0.28923 20.75740 17.22005 0.035203 0.053834 0.032060 7.41252 4.60265 8.41281 -0.023119 0.050401 0.053879 0.28956 18.34142 20.38143 0.202212 -0.236426 0.095229 6.24109 9.65544 18.42427 -0.020455 0.060443 0.025156 6.68794 23.20756 13.80442 0.018377 -0.020931 0.002734 0.66907 2.29770 11.84726 -0.048319 0.035900 0.048567 -0.29223 12.21200 15.21103 0.025543 -0.019126 -0.029780 5.19904 23.57359 13.51446 -0.009480 -0.005913 0.002436 2.06429 1.63550 12.23327 -0.269698 0.056872 -0.024662 1.21431 12.44788 14.80322 -0.011976 0.020854 0.026452 0.00546 21.16797 11.85922 0.037956 -0.042298 0.040390 7.60793 4.41740 13.76756 0.001018 -0.044517 0.039645 -0.28138 13.77883 21.26070 -0.047604 -0.155155 0.021164 6.46191 14.50263 16.84313 0.040585 0.003010 -0.035789 0.21212 21.04947 13.40423 0.021946 -0.009592 -0.097100 7.22981 4.34036 12.26425 0.014188 -0.004999 0.027045 -0.51831 15.26902 20.78786 0.138995 0.436329 -0.030493 6.10390 13.00964 17.13767 0.052727 -0.055803 -0.047840 1.54171 20.95613 8.91852 0.045419 -0.093176 0.017360 4.95176 17.33524 16.55329 0.014840 0.054467 0.071940 2.79366 20.02440 8.69170 -0.033561 0.050310 -0.027636 3.57085 17.99540 17.00462 0.014301 0.045279 0.000912 6.75052 1.44737 13.99037 -0.014319 0.020256 -0.013371 7.50416 0.30247 13.23443 0.028412 -0.049551 0.023189 6.25050 6.32953 18.31059 -0.003218 0.055449 0.113128 0.98543 8.97243 19.86919 -0.047620 -0.051245 -0.165678 5.84547 7.77194 18.76645 0.096112 0.015112 -0.070065 1.40914 7.40653 19.84228 0.164917 -0.242047 -0.034683 1.57088 2.19733 17.78846 0.025080 0.069953 0.023114 0.71558 1.61186 16.58195 0.017987 -0.012950 -0.055103 3.76023 23.01064 18.40726 0.038869 -0.076523 -0.002413 5.18653 22.38839 18.42427 -0.020455 0.060443 0.025156 -1.34679 24.94496 15.21103 0.025543 -0.019126 -0.029780 0.15975 25.18083 14.80322 -0.011976 0.020854 0.026452 7.51647 1.76967 16.84313 0.040585 0.003010 -0.035789 7.15846 0.27669 17.13767 0.052727 -0.055803 -0.047840 6.00632 4.60229 16.55329 0.014840 0.054467 0.071940 4.62541 5.26244 17.00462 0.014301 0.045279 0.000912 8.78997 7.96606 9.31494 -0.064711 0.035305 -0.124622 4.62935 9.95188 10.33096 0.078988 -0.031149 -0.036104 5.68090 6.64150 14.23620 0.018584 0.001589 -0.014471 1.86561 19.00131 11.23228 0.000098 -0.014474 0.103781 5.76861 2.66019 18.91851 -0.023319 0.016527 0.034015 7.73541 20.69901 9.31494 -0.064711 0.035305 -0.124622 -0.84218 17.39959 16.72164 -0.078949 -0.010510 0.003120 3.57479 22.68483 10.33096 0.078988 -0.031149 -0.036104 2.66148 15.65203 15.26869 0.029808 0.006635 0.015010 4.62634 19.37445 14.23620 0.018584 0.001589 -0.014471 2.92016 6.26836 11.23228 0.000098 -0.014474 0.103781 4.71405 15.39314 18.91851 -0.023319 0.016527 0.034015 1.73226 12.69564 18.90726 0.039307 -0.028665 0.029671 0.21238 4.66663 16.72164 -0.078949 -0.010510 0.003120 3.71603 2.91907 15.26869 0.029808 0.006635 0.015010 0.67770 25.42860 18.90726 0.039307 -0.028665 0.029671 1.56756 9.62492 10.30399 -0.033697 0.016663 0.050141 7.59135 10.49234 11.09477 0.088576 -0.025803 0.045915 2.86682 5.92898 15.51344 0.057957 0.010051 0.013923 4.74691 19.72350 9.87389 -0.029914 -0.045612 -0.040916 2.89685 3.54374 18.34755 -0.083968 0.046837 -0.080314 0.51301 22.35788 10.30399 -0.033697 0.016663 0.050141 5.90742 15.95808 15.39890 0.014537 0.003259 0.017532 6.53679 23.22530 11.09477 0.088576 -0.025803 0.045915 -0.32421 14.87977 14.57784 0.001303 0.052334 -0.037779 1.81226 18.66194 15.51344 0.057957 0.010051 0.013923 5.80147 6.99055 9.87389 -0.029914 -0.045612 -0.040916 1.84229 16.27670 18.34755 -0.083968 0.046837 -0.080314 4.36834 11.70408 20.02059 -0.014411 0.012123 -0.039931 6.96198 3.22512 15.39890 0.014537 0.003259 0.017532 0.73035 2.14681 14.57784 0.001303 0.052334 -0.037779 3.31378 24.43703 20.02059 -0.014411 0.012123 -0.039931 ----------------------------------------------------------------------------------- total drift: -0.078120 -0.013130 -0.062631 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.1672715631 eV energy without entropy= -1369.1672715631 energy(sigma->0) = -1369.16727156 d Force = 0.1439704E+00[ 0.575E-01, 0.230E+00] d Energy = 0.1443910E+00-0.421E-03 d Force = 0.2153042E+03[ 0.216E+03, 0.214E+03] d Ewald = 0.2153084E+03-0.416E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.144391 1 .order -0.143970 -0.230434 -0.057506 (g-gl).g = 0.499E+00 g.g = 0.494E+00 gl.gl = 0.557E+00 g(Force) = 0.494E+00 g(Stress)= 0.000E+00 ortho = 0.286E-02 gamma = 0.89494 trial = 0.46394 opt step = 0.61529 (harmonic = 0.61822) maximal distance =0.04225484 next E = -1369.176666 (d E = -0.15379) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2261301E-02 (-0.8074757E+00) number of electron 1119.9999959 magnetization augmentation part 70.1027831 magnetization free energy = -0.134835606712E+04 energy without entropy= -0.134835606712E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1637495E-01 (-0.1853607E-01) number of electron 1119.9999959 magnetization augmentation part 70.0988449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9429 0.9429 free energy = -0.134837244207E+04 energy without entropy= -0.134837244207E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1240008E-02 (-0.4415655E-03) number of electron 1119.9999959 magnetization augmentation part 70.0999698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5283 1.0227 2.0340 free energy = -0.134837120206E+04 energy without entropy= -0.134837120206E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3688609E-03 (-0.3969634E-03) number of electron 1119.9999959 magnetization augmentation part 70.1024342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3446 2.2277 0.9030 0.9030 free energy = -0.134837083320E+04 energy without entropy= -0.134837083320E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3994221E-04 (-0.8172607E-04) number of electron 1119.9999959 magnetization augmentation part 70.1024342 magnetization free energy = -0.134837087314E+04 energy without entropy= -0.134837087314E+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 -43.3964 2 -42.8211 3 -43.3964 4 -42.7157 5 -42.9422 6 -42.9946 7 -42.9025 8 -42.8211 9 -42.6691 10 -42.7157 11 -42.9422 12 -42.8000 13 -42.9946 14 -42.9025 15 -42.6691 16 -42.8000 17 -98.0431 18 -98.8761 19 -98.6108 20 -97.9825 21 -98.0431 22 -98.4668 23 -98.8745 24 -98.8761 25 -98.6108 26 -97.9825 27 -98.6900 28 -98.4668 29 -98.8745 30 -98.5911 31 -98.6900 32 -98.5911 33 -77.6266 34 -77.9151 35 -77.8901 36 -77.1285 37 -78.8504 38 -77.6266 39 -78.0553 40 -78.5249 41 -78.3917 42 -78.2648 43 -77.5531 44 -78.3477 45 -78.3271 46 -77.2313 47 -78.5957 48 -77.9278 49 -77.8741 50 -77.9151 51 -78.1675 52 -78.5221 53 -77.8901 54 -78.1132 55 -78.6497 56 -78.4040 57 -78.2348 58 -77.7392 59 -77.1285 60 -77.7815 61 -78.1615 62 -78.7540 63 -78.7464 64 -78.7921 65 -78.8826 66 -78.4712 67 -78.3883 68 -78.0703 69 -78.8504 70 -78.9366 71 -79.5832 72 -78.6896 73 -78.8351 74 -78.8805 75 -77.6623 76 -78.0553 77 -78.5249 78 -78.1423 79 -78.3917 80 -78.2648 81 -77.5531 82 -78.2236 83 -78.3477 84 -78.3271 85 -77.2313 86 -78.1926 87 -78.5957 88 -77.9278 89 -77.8741 90 -78.3542 91 -78.1675 92 -78.5221 93 -78.3138 94 -78.1132 95 -78.6497 96 -78.2721 97 -78.4040 98 -78.2348 99 -77.7392 100 -78.2170 101 -77.7815 102 -78.1615 103 -77.9187 104 -78.7540 105 -78.8673 106 -78.6905 107 -78.7191 108 -78.7464 109 -78.7921 110 -78.8826 111 -78.8029 112 -78.4712 113 -78.3883 114 -78.0703 115 -78.6036 116 -78.9366 117 -79.5832 118 -79.2683 119 -78.6896 120 -78.8351 121 -78.8805 122 -78.8076 123 -77.6623 124 -78.6061 125 -78.1423 126 -78.2236 127 -78.1926 128 -78.3542 129 -78.3138 130 -78.2721 131 -78.2170 132 -77.9187 133 -78.8673 134 -78.6905 135 -78.7191 136 -78.8029 137 -78.6036 138 -79.2683 139 -78.8076 140 -78.6061 141 -42.6269 142 -42.1946 143 -41.8615 144 -42.6648 145 -42.0373 146 -41.9946 147 -41.4891 148 -41.8649 149 -42.3004 150 -43.1125 151 -41.9012 152 -41.8937 153 -41.5937 154 -42.1789 155 -41.7490 156 -41.7384 157 -42.6269 158 -42.6492 159 -43.2288 160 -42.1946 161 -42.3669 162 -43.0492 163 -41.8130 164 -42.3495 165 -43.0980 166 -42.1345 167 -42.2050 168 -41.4645 169 -41.4817 170 -41.5948 171 -41.8615 172 -42.4093 173 -42.6648 174 -42.7679 175 -41.7899 176 -42.7674 177 -42.4336 178 -41.3749 179 -42.0373 180 -41.9946 181 -41.4891 182 -41.9718 183 -41.8649 184 -42.3004 185 -43.1125 186 -42.2638 187 -41.9012 188 -41.8937 189 -41.5937 190 -41.7380 191 -42.1789 192 -41.7490 193 -41.7384 194 -42.1165 195 -42.6492 196 -43.2288 197 -42.9538 198 -42.3669 199 -43.0492 200 -42.7093 201 -41.8130 202 -42.3495 203 -43.0980 204 -42.3001 205 -42.1345 206 -42.2050 207 -41.4645 208 -42.1639 209 -41.4817 210 -42.1085 211 -41.5948 212 -42.2810 213 -42.4093 214 -42.7679 215 -41.7899 216 -42.7674 217 -42.4336 218 -41.3749 219 -41.9718 220 -42.2638 221 -41.7380 222 -42.1165 223 -42.9538 224 -42.7093 225 -42.3001 226 -42.1639 227 -42.1085 228 -42.2810 229 -39.2363 230 -38.5558 231 -38.7548 232 -38.5923 233 -38.7635 234 -39.2363 235 -39.0816 236 -38.5558 237 -38.8452 238 -38.7548 239 -38.5923 240 -38.7635 241 -38.8710 242 -39.0816 243 -38.8452 244 -38.8710 245 -96.7453 246 -96.4140 247 -96.9947 248 -96.9182 249 -96.7685 250 -96.7453 251 -97.4386 252 -96.4140 253 -97.1257 254 -96.9947 255 -96.9182 256 -96.7685 257 -96.2577 258 -97.4386 259 -97.1257 260 -96.2577 E-fermi : -3.5170 XC(G=0): -4.2100 alpha+bet : -3.4415 Fermi energy: -3.5169685951 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9466 2.00000 2 -31.9466 2.00000 3 -31.8001 2.00000 4 -31.8001 2.00000 5 -31.6007 2.00000 6 -31.6007 2.00000 7 -31.5817 2.00000 8 -31.5817 2.00000 9 -31.4905 2.00000 10 -31.4905 2.00000 11 -31.4827 2.00000 12 -31.4827 2.00000 13 -31.3222 2.00000 14 -31.3222 2.00000 15 -31.2852 2.00000 16 -31.2852 2.00000 17 -27.3470 2.00000 18 -27.3470 2.00000 19 -27.2838 2.00000 20 -27.2838 2.00000 21 -27.0721 2.00000 22 -27.0721 2.00000 23 -27.0386 2.00000 24 -27.0386 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2576514 Edisp (eV): -20.80613 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 313953.03557317269.92045************ 395.19510 2254.85773 908.27547 Hartree332358.00583335159.83077************ 398.59319 1603.74588 613.96421 E(xc) -5016.81578 -5015.13990 -5022.41340 0.36691 3.51551 1.44637 Local ************************636536.46649 -784.46901 -3710.31221 -1511.57119 n-local -1365.21511 -1365.83095 -1384.14170 -3.42323 7.44008 -0.25675 augment 314.90320 317.85878 332.43455 0.31924 -8.89105 0.22938 Kinetic 20403.22377 20401.39870 20660.91046 -1.62483 -149.71129 -13.71227 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -21.84284 -23.55008 -21.13205 0.60045 0.91505 1.06104 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7.61648 1.05854 17.52467 -0.042322 0.057365 -0.107292 5.59501 5.27084 17.16717 0.041489 -0.066524 -0.001959 7.67208 13.02117 10.51517 0.083809 -0.040252 -0.029314 6.13871 12.96475 10.77356 0.013595 0.118994 0.032356 1.77290 11.32222 11.52229 -0.055041 0.135705 -0.034610 0.98195 12.04743 12.65807 0.111842 -0.161197 0.142091 6.94187 7.39927 11.50969 0.057627 -0.055748 -0.038713 0.61029 18.07254 14.03466 -0.023223 -0.000435 -0.032408 6.90816 0.16716 20.35334 -0.041019 0.003123 0.063076 7.75103 8.65488 11.99428 -0.000277 -0.078755 -0.050522 -0.26935 16.81437 13.66193 0.038185 -0.012828 -0.018385 7.62851 1.19891 21.35933 -0.028782 0.093728 0.286008 2.63928 7.87812 16.37503 -0.052143 0.009519 0.036802 4.96860 17.64230 9.05557 0.209498 -0.209018 -0.063773 2.60790 5.49264 19.49486 -0.209768 0.173458 0.264181 1.34808 8.02607 17.22415 -0.002365 0.031214 0.041891 6.35827 17.33368 8.41228 0.041340 0.085849 0.028346 1.35088 5.60005 20.38613 0.125254 -0.271855 0.135060 8.72664 0.28821 10.51517 0.083809 -0.040252 -0.029314 7.74233 10.47456 13.80514 0.026053 -0.026010 -0.001882 -0.38663 15.02936 11.84577 -0.213356 0.119854 0.107382 7.19327 0.23179 10.77356 0.013595 0.118994 0.032356 6.25386 10.84026 13.51492 -0.015159 -0.008989 -0.004154 1.00308 14.36694 12.23463 -0.281187 0.055247 -0.060323 1.06160 8.43601 11.85943 0.033889 -0.042082 0.024420 6.55455 17.15095 13.76754 0.000124 -0.059961 0.074152 0.77081 1.04799 21.26194 -0.051278 -0.072847 -0.053680 1.26685 8.31528 13.40401 0.007329 -0.033713 -0.129848 6.17414 17.07188 12.26553 0.030407 0.021932 0.048749 0.52966 2.54183 20.78259 0.155306 0.417118 0.007547 2.59606 8.22241 8.91762 0.050851 -0.125966 0.008159 3.84564 7.28822 8.69247 0.009052 0.048684 -0.031194 0.71834 24.05518 11.52229 -0.055041 0.135705 -0.034610 5.69556 14.18039 13.98943 -0.011212 0.027234 -0.007648 -0.07261 24.78039 12.65807 0.111842 -0.161197 0.142091 6.44742 13.03298 13.23562 0.054375 -0.058378 0.022885 5.19553 19.06297 18.31582 -0.003239 0.050860 0.113276 -0.06898 21.70708 19.86185 -0.099572 -0.217160 -0.193048 4.79424 20.50867 18.76110 0.080491 0.031107 -0.066357 0.35097 20.13656 19.84603 0.181907 -0.256031 -0.004147 5.88731 20.13223 11.50969 0.057627 -0.055748 -0.038713 1.66484 5.33959 14.03466 -0.023223 -0.000435 -0.032408 5.85360 12.90012 20.35334 -0.041019 0.003123 0.063076 0.51599 14.93048 17.78775 0.013994 0.055309 0.025154 6.69647 21.38784 11.99428 -0.000277 -0.078755 -0.050522 0.78521 4.08141 13.66193 0.038185 -0.012828 -0.018385 6.57395 13.93186 21.35933 -0.028782 0.093728 0.286008 -0.33847 14.34608 16.58040 0.018733 -0.019915 -0.049251 1.58472 20.61108 16.37503 -0.052143 0.009519 0.036802 6.02315 4.90935 9.05557 0.209498 -0.209018 -0.063773 1.55334 18.22560 19.49486 -0.209768 0.173458 0.264181 4.81398 10.27716 18.40911 0.044097 -0.081729 -0.002905 0.29352 20.75903 17.22415 -0.002365 0.031214 0.041891 7.41282 4.60072 8.41228 0.041340 0.085849 0.028346 0.29632 18.33300 20.38613 0.125254 -0.271855 0.135060 6.24267 9.66077 18.42668 0.004166 0.054352 0.042138 6.68777 23.20751 13.80514 0.026053 -0.026010 -0.001882 0.66793 2.29641 11.84577 -0.213356 0.119854 0.107382 -0.29215 12.21159 15.21011 0.020510 -0.022370 -0.029855 5.19930 23.57322 13.51492 -0.015159 -0.008989 -0.004154 2.05764 1.63398 12.23463 -0.281187 0.055247 -0.060323 1.21408 12.44854 14.80480 -0.004193 0.022157 0.022338 0.00704 21.16896 11.85943 0.033889 -0.042082 0.024420 7.60911 4.41800 13.76754 0.000124 -0.059961 0.074152 -0.28375 13.78095 21.26194 -0.051278 -0.072847 -0.053680 6.46346 14.50107 16.84215 0.043400 0.005308 -0.025342 0.21229 21.04824 13.40401 0.007329 -0.033713 -0.129848 7.22870 4.33892 12.26553 0.030407 0.021932 0.048749 -0.52490 15.27478 20.78259 0.155306 0.417118 0.007547 6.10482 13.00986 17.13526 0.038892 -0.090723 -0.050043 1.54150 20.95536 8.91762 0.050851 -0.125966 0.008159 4.95335 17.33661 16.55430 -0.003607 0.088401 0.104541 2.79108 20.02117 8.69247 0.009052 0.048684 -0.031194 3.57158 17.99744 17.00354 0.025857 0.046934 0.006304 6.75012 1.44743 13.98943 -0.011212 0.027234 -0.007648 7.50198 0.30002 13.23562 0.054375 -0.058378 0.022885 6.25009 6.33001 18.31582 -0.003239 0.050860 0.113276 0.98558 8.97413 19.86185 -0.099572 -0.217160 -0.193048 5.84880 7.77572 18.76110 0.080491 0.031107 -0.066357 1.40553 7.40360 19.84603 0.181907 -0.256031 -0.004147 1.57054 2.19752 17.78775 0.013994 0.055309 0.025154 0.71608 1.61312 16.58040 0.018733 -0.019915 -0.049251 3.75942 23.01012 18.40911 0.044097 -0.081729 -0.002905 5.18811 22.39372 18.42668 0.004166 0.054352 0.042138 -1.34671 24.94454 15.21011 0.020510 -0.022370 -0.029855 0.15952 25.18150 14.80480 -0.004193 0.022157 0.022338 7.51802 1.76812 16.84215 0.043400 0.005308 -0.025342 7.15938 0.27690 17.13526 0.038892 -0.090723 -0.050043 6.00791 4.60366 16.55430 -0.003607 0.088401 0.104541 4.62614 5.26449 17.00354 0.025857 0.046934 0.006304 8.79054 7.96435 9.31511 -0.059372 0.035230 -0.125735 4.63035 9.95312 10.32925 0.075850 -0.034047 -0.041892 5.68147 6.64153 14.23645 0.018856 0.001133 -0.017929 1.86853 19.00123 11.23316 -0.005324 -0.015574 0.098628 5.76925 2.65639 18.91714 -0.029202 0.027307 0.041457 7.73598 20.69730 9.31511 -0.059372 0.035230 -0.125735 -0.84055 17.39999 16.72146 -0.081470 -0.010030 0.002470 3.57579 22.68608 10.32925 0.075850 -0.034047 -0.041892 2.66164 15.65172 15.27065 0.030736 0.012123 0.007515 4.62691 19.37449 14.23645 0.018856 0.001133 -0.017929 2.92309 6.26827 11.23316 -0.005324 -0.015574 0.098628 4.71469 15.38934 18.91714 -0.029202 0.027307 0.041457 1.73208 12.69884 18.90980 0.039754 -0.029212 0.028307 0.21401 4.66704 16.72146 -0.081470 -0.010030 0.002470 3.71620 2.91877 15.27065 0.030736 0.012123 0.007515 0.67753 25.43180 18.90980 0.039754 -0.029212 0.028307 1.56767 9.62750 10.30301 -0.032500 0.012063 0.053010 7.59100 10.49179 11.09644 0.088964 -0.027107 0.048127 2.86851 5.92802 15.51681 0.055838 0.012536 0.009489 4.74592 19.72608 9.86806 -0.024671 -0.051804 -0.038028 2.89475 3.54549 18.35115 -0.084575 0.039297 -0.092007 0.51311 22.36046 10.30301 -0.032500 0.012063 0.053010 5.90776 15.95979 15.39921 0.014368 -0.004947 0.023445 6.53644 23.22474 11.09644 0.088964 -0.027107 0.048127 -0.32465 14.88025 14.57800 0.002502 0.049338 -0.039674 1.81396 18.66097 15.51681 0.055838 0.012536 0.009489 5.80048 6.99312 9.86806 -0.024671 -0.051804 -0.038028 1.84019 16.27845 18.35115 -0.084575 0.039297 -0.092007 4.36766 11.70537 20.02057 -0.014119 0.009365 -0.043365 6.96232 3.22684 15.39921 0.014368 -0.004947 0.023445 0.72991 2.14729 14.57800 0.002502 0.049338 -0.039674 3.31310 24.43833 20.02057 -0.014119 0.009365 -0.043365 ----------------------------------------------------------------------------------- total drift: -0.050519 0.106659 0.027994 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.1770065851 eV energy without entropy= -1369.1770065851 energy(sigma->0) = -1369.17700659 d Force = 0.9386183E-02[ 0.119E-04, 0.188E-01] d Energy = 0.9735022E-02-0.349E-03 d Force = 0.7070976E+02[ 0.708E+02, 0.706E+02] d Ewald = 0.7071001E+02-0.242E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1115294E-01 (-0.7161431E+01) number of electron 1119.9999929 magnetization augmentation part 70.0838218 magnetization free energy = -0.134838198614E+04 energy without entropy= -0.134838198614E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1487962E+00 (-0.1674936E+00) number of electron 1119.9999929 magnetization augmentation part 70.1005440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8657 0.8657 free energy = -0.134853078231E+04 energy without entropy= -0.134853078231E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.8297255E-02 (-0.3891554E-02) number of electron 1119.9999929 magnetization augmentation part 70.0866871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 1.0670 1.7892 free energy = -0.134852248505E+04 energy without entropy= -0.134852248505E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3483685E-02 (-0.3123892E-02) number of electron 1119.9999929 magnetization augmentation part 70.0770598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 2.1132 0.9374 0.9374 free energy = -0.134851900137E+04 energy without entropy= -0.134851900137E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1507544E-03 (-0.5715111E-03) number of electron 1119.9999929 magnetization augmentation part 70.0793632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 2.5358 1.0477 1.0477 0.8160 free energy = -0.134851885061E+04 energy without entropy= -0.134851885061E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1289365E-03 (-0.2127886E-03) number of electron 1119.9999929 magnetization augmentation part 70.0801616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3130 2.5509 0.9759 0.9759 1.0312 1.0312 free energy = -0.134851897955E+04 energy without entropy= -0.134851897955E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.6059321E-04 (-0.2166966E-04) number of electron 1119.9999929 magnetization augmentation part 70.0801616 magnetization free energy = -0.134851904014E+04 energy without entropy= -0.134851904014E+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 -43.3987 2 -42.8409 3 -43.3987 4 -42.7413 5 -42.9414 6 -42.9958 7 -42.8872 8 -42.8409 9 -42.6602 10 -42.7413 11 -42.9414 12 -42.8285 13 -42.9958 14 -42.8872 15 -42.6602 16 -42.8285 17 -98.0578 18 -98.8778 19 -98.6482 20 -98.0099 21 -98.0578 22 -98.4854 23 -98.8655 24 -98.8778 25 -98.6482 26 -98.0099 27 -98.7119 28 -98.4854 29 -98.8655 30 -98.6148 31 -98.7119 32 -98.6148 33 -77.6014 34 -77.8830 35 -77.8436 36 -77.2497 37 -78.8734 38 -77.6014 39 -78.0605 40 -78.5086 41 -78.3926 42 -78.3211 43 -77.6011 44 -78.3707 45 -78.3620 46 -77.2482 47 -78.5737 48 -77.9200 49 -77.9103 50 -77.8830 51 -78.1924 52 -78.4757 53 -77.8436 54 -78.1342 55 -78.6433 56 -78.4033 57 -78.2700 58 -77.7697 59 -77.2497 60 -77.7987 61 -78.1635 62 -78.7510 63 -78.7649 64 -78.8144 65 -78.8585 66 -78.5124 67 -78.3893 68 -78.1409 69 -78.8734 70 -78.9575 71 -79.6051 72 -78.7086 73 -78.8316 74 -78.7421 75 -77.6616 76 -78.0605 77 -78.5086 78 -78.1842 79 -78.3926 80 -78.3211 81 -77.6011 82 -78.2388 83 -78.3707 84 -78.3620 85 -77.2482 86 -78.2380 87 -78.5737 88 -77.9200 89 -77.9103 90 -78.3715 91 -78.1924 92 -78.4757 93 -78.3252 94 -78.1342 95 -78.6433 96 -78.3022 97 -78.4033 98 -78.2700 99 -77.7697 100 -78.2178 101 -77.7987 102 -78.1635 103 -77.9235 104 -78.7510 105 -78.8786 106 -78.7187 107 -78.6944 108 -78.7649 109 -78.8144 110 -78.8585 111 -78.8004 112 -78.5124 113 -78.3893 114 -78.1409 115 -78.6322 116 -78.9575 117 -79.6051 118 -79.2999 119 -78.7086 120 -78.8316 121 -78.7421 122 -78.8550 123 -77.6616 124 -78.5898 125 -78.1842 126 -78.2388 127 -78.2380 128 -78.3715 129 -78.3252 130 -78.3022 131 -78.2178 132 -77.9235 133 -78.8786 134 -78.7187 135 -78.6944 136 -78.8004 137 -78.6322 138 -79.2999 139 -78.8550 140 -78.5898 141 -42.6449 142 -42.2458 143 -41.8925 144 -42.6481 145 -42.0753 146 -42.0313 147 -41.4682 148 -41.8788 149 -42.3257 150 -43.0203 151 -41.9440 152 -41.9474 153 -41.6977 154 -42.2251 155 -41.7642 156 -41.7824 157 -42.6449 158 -42.6540 159 -43.2292 160 -42.2458 161 -42.3881 162 -43.1273 163 -41.8526 164 -42.3506 165 -43.0050 166 -42.1751 167 -42.1796 168 -41.1817 169 -41.5060 170 -41.5738 171 -41.8925 172 -42.4240 173 -42.6481 174 -42.7634 175 -41.8745 176 -42.7850 177 -42.4709 178 -41.2126 179 -42.0753 180 -42.0313 181 -41.4682 182 -41.9471 183 -41.8788 184 -42.3257 185 -43.0203 186 -42.2367 187 -41.9440 188 -41.9474 189 -41.6977 190 -41.7907 191 -42.2251 192 -41.7642 193 -41.7824 194 -42.1553 195 -42.6540 196 -43.2292 197 -42.9871 198 -42.3881 199 -43.1273 200 -42.7305 201 -41.8526 202 -42.3506 203 -43.0050 204 -42.3534 205 -42.1751 206 -42.1796 207 -41.1817 208 -42.2188 209 -41.5060 210 -42.1027 211 -41.5738 212 -42.2513 213 -42.4240 214 -42.7634 215 -41.8745 216 -42.7850 217 -42.4709 218 -41.2126 219 -41.9471 220 -42.2367 221 -41.7907 222 -42.1553 223 -42.9871 224 -42.7305 225 -42.3534 226 -42.2188 227 -42.1027 228 -42.2513 229 -39.2402 230 -38.5688 231 -38.7654 232 -38.6064 233 -38.7712 234 -39.2402 235 -39.0900 236 -38.5688 237 -38.8527 238 -38.7654 239 -38.6064 240 -38.7712 241 -38.8761 242 -39.0900 243 -38.8527 244 -38.8761 245 -96.7265 246 -96.4253 247 -97.0174 248 -96.9192 249 -96.7553 250 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10.77572 -0.139479 0.038644 0.047891 1.77218 11.33700 11.51714 -0.060999 0.049329 -0.115436 0.99126 12.02318 12.67835 0.112724 -0.150851 0.151590 6.94687 7.39477 11.49757 0.004666 -0.070020 -0.063124 0.61546 18.07246 14.03644 -0.017579 0.003508 -0.015309 6.90527 0.16462 20.35891 -0.028455 0.028096 0.043552 7.74994 8.64982 11.98886 0.001209 -0.060822 -0.048218 -0.26284 16.81386 13.66211 0.031995 -0.035481 -0.002124 7.62363 1.21046 21.35627 -0.021841 0.015871 0.013707 2.64035 7.87832 16.37449 -0.016545 -0.024926 0.011226 4.97426 17.64131 9.05049 0.091269 -0.069754 0.010840 2.59340 5.52761 19.47553 -0.053534 0.041650 0.175065 1.36080 8.03165 17.23735 -0.020228 0.030805 0.029543 6.36012 17.32990 8.41137 0.091895 0.121029 0.003654 1.37393 5.56870 20.40323 0.071935 -0.259361 0.208721 8.71785 0.28694 10.51740 0.088344 -0.023786 -0.023047 7.74242 10.47381 13.80723 -0.011408 -0.004639 0.021906 -0.39491 15.02828 11.84381 -0.184801 0.102657 0.021114 7.18873 0.22952 10.77572 -0.139479 0.038644 0.047891 6.25427 10.83894 13.51617 -0.018398 -0.012189 -0.002600 0.97677 14.36369 12.23728 -0.042558 -0.061424 0.112444 1.06709 8.43799 11.86065 0.032555 0.015300 -0.069872 6.55807 17.15135 13.76918 0.005980 -0.054672 0.092310 0.76256 1.05262 21.26438 -0.077854 -0.023508 0.009188 1.26752 8.31083 13.40037 0.031356 0.008550 -0.052906 6.17154 17.06809 12.27048 0.036416 0.044245 0.045281 0.51359 2.56860 20.76704 0.303605 -0.071775 -0.004727 2.59661 8.21723 8.91514 -0.004107 -0.037277 0.031322 3.83815 7.27972 8.69404 -0.025962 0.029839 -0.042799 0.71762 24.06996 11.51714 -0.060999 0.049329 -0.115436 5.69410 14.18121 13.98648 -0.009308 0.025370 -0.009574 -0.06330 24.75613 12.67835 0.112724 -0.150851 0.151590 6.44218 13.02434 13.23971 -0.006009 -0.019019 0.041227 5.19425 19.06557 18.33403 -0.074132 -0.110431 -0.015649 -0.07083 21.70715 19.83555 -0.028234 -0.076817 -0.144069 4.80601 20.52066 18.74363 -0.039151 0.121973 -0.082565 0.34439 20.12193 19.85709 -0.140375 0.039415 0.012611 5.89231 20.12773 11.49757 0.004666 -0.070020 -0.063124 1.67002 5.33950 14.03644 -0.017579 0.003508 -0.015309 5.85072 12.89757 20.35891 -0.028455 0.028096 0.043552 0.51529 14.93234 17.78620 -0.016937 0.013559 0.029953 6.69538 21.38277 11.98886 0.001209 -0.060822 -0.048218 0.79172 4.08090 13.66211 0.031995 -0.035481 -0.002124 6.56907 13.94341 21.35627 -0.021841 0.015871 0.013707 -0.33655 14.34938 16.57465 0.040704 -0.044081 0.045661 1.58579 20.61128 16.37449 -0.016545 -0.024926 0.011226 6.02882 4.90835 9.05049 0.091269 -0.069754 0.010840 1.53885 18.26057 19.47553 -0.053534 0.041650 0.175065 4.81259 10.27373 18.41458 -0.011225 -0.018541 0.048511 0.30624 20.76460 17.23735 -0.020228 0.030805 0.029543 7.41468 4.59695 8.41137 0.091895 0.121029 0.003654 0.31937 18.30166 20.40323 0.071935 -0.259361 0.208721 6.24749 9.67792 18.43481 0.070447 0.047486 0.085846 6.68786 23.20676 13.80723 -0.011408 -0.004639 0.021906 0.65965 2.29532 11.84381 -0.184801 0.102657 0.021114 -0.29142 12.20983 15.20669 -0.018169 -0.021283 -0.022109 5.19971 23.57190 13.51617 -0.018398 -0.012189 -0.002600 2.03133 1.63074 12.23728 -0.042558 -0.061424 0.112444 1.21329 12.45102 14.81002 0.012733 0.016340 0.009710 0.01253 21.17095 11.86065 0.032555 0.015300 -0.069872 7.61263 4.41839 13.76918 0.005980 -0.054672 0.092310 -0.29200 13.78558 21.26438 -0.077854 -0.023508 0.009188 6.46908 14.49656 16.83865 0.033545 0.061275 -0.061600 0.21296 21.04378 13.40037 0.031356 0.008550 -0.052906 7.22610 4.33513 12.27048 0.036416 0.044245 0.045281 -0.54097 15.30155 20.76704 0.303605 -0.071775 -0.004727 6.10846 13.00841 17.12691 0.013242 -0.132295 -0.049985 1.54205 20.95018 8.91514 -0.004107 -0.037277 0.031322 4.95799 17.34271 16.55971 -0.002534 0.083179 0.102383 2.78359 20.01267 8.69404 -0.025962 0.029839 -0.042799 3.57436 18.00463 17.00047 0.082115 0.045657 0.019552 6.74866 1.44825 13.98648 -0.009308 0.025370 -0.009574 7.49674 0.29139 13.23971 -0.006009 -0.019019 0.041227 6.24881 6.33262 18.33403 -0.074132 -0.110431 -0.015649 0.98373 8.97419 19.83555 -0.028234 -0.076817 -0.144069 5.86057 7.78770 18.74363 -0.039151 0.121973 -0.082565 1.39895 7.38898 19.85709 -0.140375 0.039415 0.012611 1.56985 2.19938 17.78620 -0.016937 0.013559 0.029953 0.71801 1.61643 16.57465 0.040704 -0.044081 0.045661 3.75804 23.00668 18.41458 -0.011225 -0.018541 0.048511 5.19293 22.41087 18.43481 0.070447 0.047486 0.085846 -1.34598 24.94279 15.20669 -0.018169 -0.021283 -0.022109 0.15873 25.18398 14.81002 0.012733 0.016340 0.009710 7.52363 1.76361 16.83865 0.033545 0.061275 -0.061600 7.16301 0.27546 17.12691 0.013242 -0.132295 -0.049985 6.01255 4.60976 16.55971 -0.002534 0.083179 0.102383 4.62892 5.27167 17.00047 0.082115 0.045657 0.019552 8.79088 7.96006 9.31273 -0.042812 0.042152 -0.130940 4.63507 9.95606 10.32320 0.062738 -0.048962 -0.029744 5.68361 6.64167 14.23679 0.019976 0.006932 -0.018850 1.87713 19.00062 11.23807 -0.020781 -0.011247 0.081338 5.77047 2.64569 18.91403 -0.049204 0.045153 0.051518 7.73632 20.69302 9.31273 -0.042812 0.042152 -0.130940 -0.83759 17.40097 16.72098 -0.091876 -0.011568 -0.002303 3.58051 22.68901 10.32320 0.062738 -0.048962 -0.029744 2.66285 15.65108 15.27667 0.037652 0.011293 -0.005436 4.62906 19.37462 14.23679 0.019976 0.006932 -0.018850 2.93169 6.26766 11.23807 -0.020781 -0.011247 0.081338 4.71592 15.37864 18.91403 -0.049204 0.045153 0.051518 1.73246 12.70772 18.91801 0.027800 -0.026428 0.028700 0.21697 4.66802 16.72098 -0.091876 -0.011568 -0.002303 3.71740 2.91813 15.27667 0.037652 0.011293 -0.005436 0.67790 25.44068 18.91801 0.027800 -0.026428 0.028700 1.56722 9.63547 10.30131 -0.021115 -0.000900 0.046411 7.59201 10.48950 11.10251 0.086450 -0.021127 0.046616 2.87485 5.92542 15.52710 0.052071 0.021911 -0.002535 4.74242 19.73255 9.84982 -0.014232 -0.046935 -0.022220 2.88654 3.55162 18.35975 -0.081641 0.019217 -0.115049 0.51266 22.36843 10.30131 -0.021115 -0.000900 0.046411 5.90910 15.96479 15.40069 0.019152 -0.018970 0.027866 6.53745 23.22246 11.10251 0.086450 -0.021127 0.046616 -0.32592 14.88281 14.57758 0.004676 0.043193 -0.044915 1.82029 18.65837 15.52710 0.052071 0.021911 -0.002535 5.79698 6.99960 9.84982 -0.014232 -0.046935 -0.022220 1.83198 16.28458 18.35975 -0.081641 0.019217 -0.115049 4.36530 11.70945 20.01952 -0.022934 -0.001575 -0.039695 6.96366 3.23183 15.40069 0.019152 -0.018970 0.027866 0.72864 2.14986 14.57758 0.004676 0.043193 -0.044915 3.31074 24.44240 20.01952 -0.022934 -0.001575 -0.039695 ----------------------------------------------------------------------------------- total drift: -0.179495 -0.065603 -0.038089 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.3212251506 eV energy without entropy= -1369.3212251506 energy(sigma->0) = -1369.32122515 d Force = 0.1460527E+00[ 0.680E-01, 0.224E+00] d Energy = 0.1442186E+00 0.183E-02 d Force = 0.2504120E+03[ 0.252E+03, 0.249E+03] d Ewald = 0.2504069E+03 0.510E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.144219 1 .order -0.146053 -0.224142 -0.067964 (g-gl).g = 0.467E+00 g.g = 0.470E+00 gl.gl = 0.494E+00 g(Force) = 0.470E+00 g(Stress)= 0.000E+00 ortho = 0.789E-04 gamma = 0.94567 trial = 0.47702 opt step = 0.70888 (harmonic = 0.68460) maximal distance =0.05196899 next E = -1369.337532 (d E = -0.16053) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1418288E-01 (-0.1693039E+01) number of electron 1119.9999906 magnetization augmentation part 70.0691045 magnetization free energy = -0.134850479667E+04 energy without entropy= -0.134850479667E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3452614E-01 (-0.3906430E-01) number of electron 1119.9999906 magnetization augmentation part 70.0755724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8788 0.8788 free energy = -0.134853932281E+04 energy without entropy= -0.134853932281E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.1941744E-02 (-0.9299481E-03) number of electron 1119.9999906 magnetization augmentation part 70.0707925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4221 1.0629 1.7812 free energy = -0.134853738106E+04 energy without entropy= -0.134853738106E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7788484E-03 (-0.6924116E-03) number of electron 1119.9999906 magnetization augmentation part 70.0671318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 2.1299 0.9236 0.9236 free energy = -0.134853660221E+04 energy without entropy= -0.134853660221E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2302119E-04 (-0.1273318E-03) number of electron 1119.9999906 magnetization augmentation part 70.0680869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 2.5206 1.0434 1.0434 0.8178 free energy = -0.134853662524E+04 energy without entropy= -0.134853662524E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7269444E-04 (-0.4963524E-04) number of electron 1119.9999906 magnetization augmentation part 70.0680869 magnetization free energy = -0.134853669793E+04 energy without entropy= -0.134853669793E+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 -43.4006 2 -42.8521 3 -43.4006 4 -42.7551 5 -42.9422 6 -42.9979 7 -42.8794 8 -42.8521 9 -42.6548 10 -42.7551 11 -42.9422 12 -42.8439 13 -42.9979 14 -42.8794 15 -42.6547 16 -42.8439 17 -98.0660 18 -98.8804 19 -98.6665 20 -98.0241 21 -98.0660 22 -98.4959 23 -98.8611 24 -98.8804 25 -98.6665 26 -98.0241 27 -98.7227 28 -98.4959 29 -98.8611 30 -98.6267 31 -98.7227 32 -98.6267 33 -77.5906 34 -77.8689 35 -77.8236 36 -77.3085 37 -78.8858 38 -77.5906 39 -78.0637 40 -78.4999 41 -78.3941 42 -78.3501 43 -77.6275 44 -78.3844 45 -78.3803 46 -77.2558 47 -78.5638 48 -77.9170 49 -77.9291 50 -77.8689 51 -78.2062 52 -78.4537 53 -77.8236 54 -78.1456 55 -78.6403 56 -78.4047 57 -78.2867 58 -77.7853 59 -77.3085 60 -77.8084 61 -78.1659 62 -78.7487 63 -78.7748 64 -78.8261 65 -78.8461 66 -78.5343 67 -78.3905 68 -78.1731 69 -78.8858 70 -78.9685 71 -79.6154 72 -78.7194 73 -78.8302 74 -78.6716 75 -77.6614 76 -78.0637 77 -78.4999 78 -78.2058 79 -78.3941 80 -78.3501 81 -77.6275 82 -78.2460 83 -78.3844 84 -78.3803 85 -77.2558 86 -78.2620 87 -78.5638 88 -77.9170 89 -77.9291 90 -78.3795 91 -78.2062 92 -78.4537 93 -78.3310 94 -78.1456 95 -78.6403 96 -78.3169 97 -78.4047 98 -78.2867 99 -77.7853 100 -78.2169 101 -77.8084 102 -78.1659 103 -77.9252 104 -78.7487 105 -78.8841 106 -78.7329 107 -78.6824 108 -78.7748 109 -78.8261 110 -78.8461 111 -78.7992 112 -78.5343 113 -78.3905 114 -78.1731 115 -78.6465 116 -78.9685 117 -79.6154 118 -79.3155 119 -78.7194 120 -78.8302 121 -78.6716 122 -78.8780 123 -77.6614 124 -78.5823 125 -78.2058 126 -78.2460 127 -78.2620 128 -78.3795 129 -78.3310 130 -78.3169 131 -78.2169 132 -77.9252 133 -78.8841 134 -78.7329 135 -78.6824 136 -78.7992 137 -78.6465 138 -79.3155 139 -78.8780 140 -78.5823 141 -42.6546 142 -42.2723 143 -41.9063 144 -42.6307 145 -42.0949 146 -42.0509 147 -41.4561 148 -41.8867 149 -42.3391 150 -42.9741 151 -41.9666 152 -41.9748 153 -41.7309 154 -42.2496 155 -41.7722 156 -41.7981 157 -42.6546 158 -42.6574 159 -43.2286 160 -42.2723 161 -42.3995 162 -43.1642 163 -41.8736 164 -42.3513 165 -42.9553 166 -42.1968 167 -42.1672 168 -41.0500 169 -41.5182 170 -41.5637 171 -41.9063 172 -42.4310 173 -42.6307 174 -42.7604 175 -41.9174 176 -42.7825 177 -42.4856 178 -41.1396 179 -42.0949 180 -42.0509 181 -41.4561 182 -41.9346 183 -41.8867 184 -42.3391 185 -42.9741 186 -42.2231 187 -41.9666 188 -41.9748 189 -41.7309 190 -41.8168 191 -42.2496 192 -41.7722 193 -41.7981 194 -42.1743 195 -42.6574 196 -43.2286 197 -43.0039 198 -42.3995 199 -43.1642 200 -42.7408 201 -41.8736 202 -42.3513 203 -42.9553 204 -42.3796 205 -42.1968 206 -42.1672 207 -41.0500 208 -42.2457 209 -41.5182 210 -42.1000 211 -41.5637 212 -42.2364 213 -42.4310 214 -42.7604 215 -41.9174 216 -42.7825 217 -42.4856 218 -41.1396 219 -41.9346 220 -42.2231 221 -41.8168 222 -42.1743 223 -43.0039 224 -42.7408 225 -42.3796 226 -42.2457 227 -42.1000 228 -42.2364 229 -39.2431 230 -38.5767 231 -38.7716 232 -38.6146 233 -38.7748 234 -39.2431 235 -39.0949 236 -38.5767 237 -38.8560 238 -38.7716 239 -38.6146 240 -38.7748 241 -38.8763 242 -39.0949 243 -38.8560 244 -38.8763 245 -96.7185 246 -96.4320 247 -97.0296 248 -96.9205 249 -96.7491 250 -96.7185 251 -97.4412 252 -96.4320 253 -97.1595 254 -97.0296 255 -96.9205 256 -96.7491 257 -96.2633 258 -97.4412 259 -97.1595 260 -96.2633 E-fermi : -3.5239 XC(G=0): -4.2112 alpha+bet : -3.4415 Fermi energy: -3.5238581044 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9533 2.00000 2 -31.9533 2.00000 3 -31.8138 2.00000 4 -31.8138 2.00000 5 -31.6055 2.00000 6 -31.6055 2.00000 7 -31.5921 2.00000 8 -31.5921 2.00000 9 -31.5012 2.00000 10 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-0.021545 6.52921 7.09897 18.90952 0.074648 0.097030 0.054936 0.63878 8.07407 19.71744 0.323908 -0.285797 0.079150 0.92239 1.46652 17.53572 0.007997 0.168651 -0.083725 4.34481 22.36538 17.93395 -0.037326 -0.040244 -0.157606 -0.54947 24.49871 14.85614 0.054238 0.008179 -0.000927 7.61765 1.05343 17.51940 -0.055642 0.052453 -0.113881 5.59806 5.27076 17.18161 -0.062476 -0.059170 -0.007875 7.65902 13.01927 10.51848 0.090964 -0.016308 -0.020034 6.13197 12.96137 10.77678 -0.214821 -0.001924 0.055433 1.77182 11.34419 11.51464 -0.064232 0.007222 -0.154788 0.99578 12.01139 12.68820 0.138758 -0.142396 0.136885 6.94930 7.39258 11.49168 -0.020622 -0.077539 -0.075767 0.61798 18.07241 14.03731 -0.015641 0.004422 -0.007880 6.90387 0.16338 20.36161 -0.020891 0.040909 0.034056 7.74941 8.64736 11.98623 0.001908 -0.052559 -0.047273 -0.25968 16.81361 13.66220 0.029413 -0.046367 0.005150 7.62126 1.21607 21.35478 -0.018415 -0.022950 -0.115164 2.64087 7.87842 16.37422 0.000075 -0.042340 -0.001106 4.97701 17.64082 9.04803 0.032963 -0.001018 0.047114 2.58636 5.54461 19.46613 -0.009274 0.014805 0.174602 1.36698 8.03436 17.24376 -0.027015 0.030906 0.023129 6.36103 17.32807 8.41093 0.116237 0.137332 -0.008516 1.38513 5.55346 20.41155 0.053732 -0.253134 0.238711 8.71358 0.28631 10.51848 0.090964 -0.016308 -0.020034 7.74246 10.47344 13.80824 -0.029328 0.005207 0.033330 -0.39894 15.02775 11.84285 -0.170750 0.095322 -0.021557 7.18653 0.22842 10.77678 -0.214821 -0.001924 0.055433 6.25447 10.83830 13.51679 -0.019634 -0.014199 -0.001849 0.96399 14.36212 12.23858 0.069633 -0.119574 0.195183 1.06976 8.43896 11.86124 0.032424 0.043147 -0.116013 6.55978 17.15154 13.76998 0.008946 -0.052739 0.101237 0.75855 1.05488 21.26557 -0.089661 -0.002858 0.037594 1.26784 8.30866 13.39860 0.043013 0.028748 -0.015144 6.17027 17.06624 12.27289 0.039457 0.054313 0.042992 0.50578 2.58161 20.75948 0.369335 -0.281769 0.004439 2.59687 8.21471 8.91393 -0.030010 0.005202 0.042071 3.83451 7.27558 8.69481 -0.042969 0.019937 -0.049172 0.71727 24.07714 11.51464 -0.064232 0.007222 -0.154788 5.69339 14.18161 13.98504 -0.008129 0.023968 -0.010442 -0.05878 24.74435 12.68820 0.138758 -0.142396 0.136885 6.43963 13.02014 13.24170 -0.036108 0.000705 0.050080 5.19362 19.06684 18.34288 -0.109943 -0.193065 -0.080168 -0.07172 21.70718 19.82277 -0.009683 -0.051621 -0.132324 4.81173 20.52648 18.73514 -0.085261 0.155150 -0.090311 0.34119 20.11482 19.86247 -0.282753 0.170515 0.029248 5.89474 20.12554 11.49168 -0.020622 -0.077539 -0.075767 1.67254 5.33946 14.03731 -0.015641 0.004422 -0.007880 5.84931 12.89634 20.36161 -0.020891 0.040909 0.034056 0.51495 14.93324 17.78545 -0.031998 -0.007699 0.032128 6.69485 21.38031 11.98623 0.001908 -0.052559 -0.047273 0.79488 4.08065 13.66220 0.029413 -0.046367 0.005150 6.56670 13.94902 21.35478 -0.018415 -0.022950 -0.115164 -0.33561 14.35099 16.57186 0.051308 -0.056431 0.091120 1.58631 20.61137 16.37422 0.000075 -0.042340 -0.001106 6.03157 4.90787 9.04803 0.032963 -0.001018 0.047114 1.53180 18.27757 19.46613 -0.009274 0.014805 0.174602 4.81192 10.27205 18.41723 -0.037237 0.009961 0.072595 0.31242 20.76731 17.24376 -0.027015 0.030906 0.023129 7.41559 4.59512 8.41093 0.116237 0.137332 -0.008516 0.33057 18.28642 20.41155 0.053732 -0.253134 0.238711 6.24983 9.68625 18.43876 0.099978 0.043614 0.105548 6.68790 23.20640 13.80824 -0.029328 0.005207 0.033330 0.65562 2.29480 11.84285 -0.170750 0.095322 -0.021557 -0.29107 12.20898 15.20503 -0.037546 -0.020981 -0.018406 5.19991 23.57125 13.51679 -0.019634 -0.014199 -0.001849 2.01855 1.62916 12.23858 0.069633 -0.119574 0.195183 1.21290 12.45223 14.81256 0.019952 0.012004 0.003174 0.01520 21.17191 11.86124 0.032424 0.043147 -0.116013 7.61434 4.41858 13.76998 0.008946 -0.052739 0.101237 -0.29601 13.78783 21.26557 -0.089661 -0.002858 0.037594 6.47181 14.49437 16.83694 0.029069 0.087747 -0.079517 0.21328 21.04162 13.39860 0.043013 0.028748 -0.015144 7.22483 4.33329 12.27289 0.039457 0.054313 0.042992 -0.54878 15.31456 20.75948 0.369335 -0.281769 0.004439 6.11022 13.00771 17.12286 0.000989 -0.152805 -0.050000 1.54232 20.94766 8.91393 -0.030010 0.005202 0.042071 4.96025 17.34568 16.56234 -0.002071 0.080243 0.101606 2.77995 20.00854 8.69481 -0.042969 0.019937 -0.049172 3.57571 18.00812 16.99898 0.112315 0.043917 0.027299 6.74795 1.44865 13.98504 -0.008129 0.023968 -0.010442 7.49419 0.28719 13.24170 -0.036108 0.000705 0.050080 6.24818 6.33388 18.34288 -0.109943 -0.193065 -0.080168 0.98283 8.97422 19.82277 -0.009683 -0.051621 -0.132324 5.86629 7.79353 18.73514 -0.085261 0.155150 -0.090311 1.39575 7.38187 19.86247 -0.282753 0.170515 0.029248 1.56951 2.20029 17.78545 -0.031998 -0.007699 0.032128 0.71895 1.61803 16.57186 0.051308 -0.056431 0.091120 3.75736 23.00501 18.41723 -0.037237 0.009961 0.072595 5.19527 22.41921 18.43876 0.099978 0.043614 0.105548 -1.34563 24.94193 15.20503 -0.037546 -0.020981 -0.018406 0.15834 25.18519 14.81256 0.019952 0.012004 0.003174 7.52637 1.76141 16.83694 0.029069 0.087747 -0.079517 7.16478 0.27476 17.12286 0.000989 -0.152805 -0.050000 6.01481 4.61273 16.56234 -0.002071 0.080243 0.101606 4.63027 5.27517 16.99898 0.112315 0.043917 0.027299 8.79104 7.95798 9.31157 -0.035817 0.048563 -0.132600 4.63736 9.95748 10.32026 0.059501 -0.051870 -0.023990 5.68466 6.64174 14.23695 0.021508 0.009380 -0.020730 1.88131 19.00032 11.24046 -0.023313 -0.006637 0.075368 5.77107 2.64049 18.91251 -0.056069 0.055120 0.053048 7.73648 20.69093 9.31157 -0.035817 0.048563 -0.132600 -0.83615 17.40145 16.72074 -0.097345 -0.013462 -0.004965 3.58280 22.69044 10.32026 0.059501 -0.051870 -0.023990 2.66343 15.65077 15.27959 0.041343 0.013341 -0.008541 4.63010 19.37469 14.23695 0.021508 0.009380 -0.020730 2.93586 6.26737 11.24046 -0.023313 -0.006637 0.075368 4.71651 15.37344 18.91251 -0.056069 0.055120 0.053048 1.73265 12.71204 18.92201 0.017357 -0.024644 0.027577 0.21841 4.66849 16.72074 -0.097345 -0.013462 -0.004965 3.71799 2.91782 15.27959 0.041343 0.013341 -0.008541 0.67809 25.44499 18.92201 0.017357 -0.024644 0.027577 1.56700 9.63935 10.30048 -0.015514 -0.008206 0.042960 7.59250 10.48839 11.10546 0.085276 -0.019039 0.045526 2.87793 5.92415 15.53210 0.050143 0.026403 -0.009145 4.74071 19.73570 9.84096 -0.008740 -0.044812 -0.013409 2.88254 3.55460 18.36394 -0.080332 0.009487 -0.126719 0.51244 22.37230 10.30048 -0.015514 -0.008206 0.042960 5.90975 15.96722 15.40141 0.021717 -0.025658 0.030031 6.53794 23.22135 11.10546 0.085276 -0.019039 0.045526 -0.32654 14.88406 14.57737 0.005867 0.040016 -0.047537 1.82338 18.65711 15.53210 0.050143 0.026403 -0.009145 5.79527 7.00275 9.84096 -0.008740 -0.044812 -0.013409 1.82798 16.28756 18.36394 -0.080332 0.009487 -0.126719 4.36416 11.71143 20.01901 -0.026079 -0.008481 -0.038442 6.96431 3.23426 15.40141 0.021717 -0.025658 0.030031 0.72802 2.15111 14.57737 0.005867 0.040016 -0.047537 3.30960 24.44438 20.01901 -0.026079 -0.008481 -0.038442 ----------------------------------------------------------------------------------- total drift: -0.273586 -0.010246 -0.037721 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.3368593483 eV energy without entropy= -1369.3368593483 energy(sigma->0) = -1369.33685935 d Force = 0.1520222E-01[-0.263E-02, 0.330E-01] d Energy = 0.1563420E-01-0.432E-03 d Force = 0.1226586E+03[ 0.123E+03, 0.122E+03] d Ewald = 0.1226584E+03 0.217E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2508583E-01 (-0.6419780E+01) number of electron 1119.9999909 magnetization augmentation part 70.0040825 magnetization free energy = -0.134851153941E+04 energy without entropy= -0.134851153941E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1370739E+00 (-0.1565399E+00) number of electron 1119.9999909 magnetization augmentation part 70.0322525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 0.9524 free energy = -0.134864861334E+04 energy without entropy= -0.134864861334E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.9762871E-02 (-0.3946635E-02) number of electron 1119.9999909 magnetization augmentation part 70.0134471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5411 1.0588 2.0233 free energy = -0.134863885047E+04 energy without entropy= -0.134863885047E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3451382E-02 (-0.2701030E-02) number of electron 1119.9999909 magnetization augmentation part 69.9998606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4333 2.3333 0.9834 0.9834 free energy = -0.134863539909E+04 energy without entropy= -0.134863539909E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1462422E-04 (-0.5246579E-03) number of electron 1119.9999909 magnetization augmentation part 70.0051932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 2.5713 1.0818 1.0818 0.7931 free energy = -0.134863538447E+04 energy without entropy= -0.134863538447E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7299891E-04 (-0.1448022E-03) number of electron 1119.9999909 magnetization augmentation part 70.0073913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 2.5423 1.0689 1.0689 0.9966 0.9966 free energy = -0.134863545746E+04 energy without entropy= -0.134863545746E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.5875154E-04 (-0.1777070E-04) number of electron 1119.9999909 magnetization augmentation part 70.0073913 magnetization free energy = -0.134863551622E+04 energy without entropy= -0.134863551622E+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 -43.4098 2 -42.8413 3 -43.4098 4 -42.7565 5 -42.9355 6 -42.9920 7 -42.8807 8 -42.8413 9 -42.6641 10 -42.7565 11 -42.9355 12 -42.8564 13 -42.9920 14 -42.8807 15 -42.6641 16 -42.8564 17 -98.0840 18 -98.8775 19 -98.7023 20 -98.0501 21 -98.0840 22 -98.4995 23 -98.8750 24 -98.8775 25 -98.7023 26 -98.0501 27 -98.7568 28 -98.4995 29 -98.8750 30 -98.6366 31 -98.7568 32 -98.6366 33 -77.6911 34 -77.8975 35 -77.9273 36 -77.1138 37 -78.8887 38 -77.6911 39 -78.0758 40 -78.5082 41 -78.3845 42 -78.3348 43 -77.6532 44 -78.3759 45 -78.3821 46 -77.3233 47 -78.5776 48 -78.0122 49 -77.8986 50 -77.8975 51 -78.1949 52 -78.4732 53 -77.9273 54 -78.1427 55 -78.6059 56 -78.3854 57 -78.3021 58 -77.8098 59 -77.1138 60 -77.8222 61 -78.1986 62 -78.7371 63 -78.7695 64 -78.8305 65 -78.8489 66 -78.5577 67 -78.3910 68 -78.1626 69 -78.8887 70 -78.9717 71 -79.5850 72 -78.7031 73 -78.8068 74 -78.6301 75 -77.6530 76 -78.0758 77 -78.5082 78 -78.1812 79 -78.3845 80 -78.3348 81 -77.6532 82 -78.2662 83 -78.3759 84 -78.3821 85 -77.3233 86 -78.3046 87 -78.5776 88 -78.0122 89 -77.8986 90 -78.4201 91 -78.1949 92 -78.4732 93 -78.3713 94 -78.1427 95 -78.6059 96 -78.3061 97 -78.3854 98 -78.3021 99 -77.8098 100 -78.2492 101 -77.8222 102 -78.1986 103 -77.9588 104 -78.7371 105 -78.8918 106 -78.7171 107 -78.6959 108 -78.7695 109 -78.8305 110 -78.8489 111 -78.8065 112 -78.5577 113 -78.3910 114 -78.1626 115 -78.6561 116 -78.9717 117 -79.5850 118 -79.3306 119 -78.7031 120 -78.8068 121 -78.6301 122 -78.8880 123 -77.6530 124 -78.5945 125 -78.1812 126 -78.2662 127 -78.3046 128 -78.4201 129 -78.3713 130 -78.3061 131 -78.2492 132 -77.9588 133 -78.8918 134 -78.7171 135 -78.6959 136 -78.8065 137 -78.6561 138 -79.3306 139 -78.8880 140 -78.5945 141 -42.6235 142 -42.2029 143 -41.8386 144 -42.6051 145 -42.0775 146 -42.0965 147 -41.4626 148 -41.8921 149 -42.3103 150 -42.9631 151 -41.9720 152 -42.0153 153 -41.7864 154 -42.2668 155 -41.7233 156 -41.6999 157 -42.6235 158 -42.6718 159 -43.1567 160 -42.2029 161 -42.3890 162 -43.0620 163 -41.8266 164 -42.3004 165 -42.8727 166 -42.2038 167 -42.1700 168 -40.9923 169 -41.5100 170 -41.5461 171 -41.8386 172 -42.4255 173 -42.6051 174 -42.7778 175 -41.8726 176 -42.7596 177 -42.4204 178 -41.1818 179 -42.0775 180 -42.0965 181 -41.4626 182 -41.9471 183 -41.8921 184 -42.3103 185 -42.9631 186 -42.2632 187 -41.9720 188 -42.0153 189 -41.7864 190 -41.8065 191 -42.2668 192 -41.7233 193 -41.6999 194 -42.1247 195 -42.6718 196 -43.1567 197 -43.0060 198 -42.3890 199 -43.0620 200 -42.7575 201 -41.8266 202 -42.3004 203 -42.8727 204 -42.4027 205 -42.2038 206 -42.1700 207 -40.9923 208 -42.2308 209 -41.5100 210 -42.1517 211 -41.5461 212 -42.2749 213 -42.4255 214 -42.7778 215 -41.8726 216 -42.7596 217 -42.4204 218 -41.1818 219 -41.9471 220 -42.2632 221 -41.8065 222 -42.1247 223 -43.0060 224 -42.7575 225 -42.4027 226 -42.2308 227 -42.1517 228 -42.2749 229 -39.2524 230 -38.5463 231 -38.7779 232 -38.6262 233 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7.61693 1.05177 17.51343 -0.058078 -0.059186 -0.091323 5.59827 5.26921 17.18985 0.021317 0.036436 0.129354 7.65368 13.01775 10.51991 0.005135 0.058540 0.003726 6.12261 12.95935 10.78006 -0.027424 0.173194 0.035171 1.76957 11.35722 11.50625 -0.052809 0.146700 -0.047525 1.00737 11.98672 12.70928 0.122995 -0.124499 0.158222 6.95313 7.38671 11.47924 0.014669 -0.057011 -0.022634 0.62209 18.07245 14.03865 0.039008 0.037737 0.059308 6.90084 0.16220 20.36731 -0.023867 0.047740 0.010739 7.74851 8.64163 11.98033 0.008610 0.008907 -0.046983 -0.25328 16.81199 13.66249 0.049918 0.043499 -0.016114 7.61656 1.22553 21.34921 -0.009945 -0.033763 -0.158889 2.64180 7.87753 16.37371 -0.004055 -0.025241 0.014588 4.98277 17.63994 9.04480 -0.082377 0.108607 0.117660 2.57352 5.57538 19.45374 0.113354 -0.093382 0.061539 1.37735 8.03998 17.25581 0.029866 0.067490 -0.011209 6.36558 17.32826 8.40992 -0.102392 0.007345 0.057332 1.40652 5.51982 20.43245 0.250824 -0.070624 0.205471 8.70824 0.28479 10.51991 0.005135 0.058540 0.003726 7.74179 10.47292 13.81090 0.018157 -0.021710 0.008156 -0.41045 15.02921 11.84060 -0.063564 0.052378 -0.142005 7.17717 0.22640 10.78006 -0.027424 0.173194 0.035171 6.25433 10.83679 13.51783 0.005192 -0.015289 0.024961 0.94289 14.35628 12.24581 -0.045249 -0.072711 -0.071419 1.07534 8.44177 11.85937 0.002698 -0.018695 -0.065239 6.56306 17.15055 13.77396 0.017705 0.008571 -0.008438 0.74911 1.05883 21.26865 -0.092847 0.178001 -0.116959 1.26951 8.30551 13.39505 0.058321 0.059929 0.054481 6.16901 17.06432 12.27828 -0.033317 -0.036928 -0.073319 0.50114 2.59777 20.74608 0.385354 -0.366970 0.083202 2.59659 8.21034 8.91283 -0.059977 0.010851 0.038798 3.82692 7.26870 8.69493 -0.046072 -0.002626 -0.060906 0.71502 24.09017 11.50625 -0.052809 0.146700 -0.047525 5.69192 14.18292 13.98221 -0.008427 -0.023655 -0.052885 -0.04719 24.71967 12.70928 0.122995 -0.124499 0.158222 6.43417 13.01266 13.24651 0.010726 -0.018027 0.054423 5.18973 19.06423 18.35668 -0.068061 -0.067540 -0.008245 -0.07358 21.70593 19.79656 -0.006945 -0.195283 -0.116084 4.81981 20.54082 18.71768 -0.017657 0.051732 -0.065136 0.32834 20.10642 19.87283 -0.154962 0.109196 0.115422 5.89857 20.11967 11.47924 0.014669 -0.057011 -0.022634 1.67664 5.33950 14.03865 0.039008 0.037737 0.059308 5.84628 12.89516 20.36731 -0.023867 0.047740 0.010739 0.51354 14.93466 17.78491 0.003476 0.040083 0.034851 6.69395 21.37459 11.98033 0.008610 0.008907 -0.046983 0.80128 4.07903 13.66249 0.049918 0.043499 -0.016114 6.56200 13.95848 21.34921 -0.009945 -0.033763 -0.158889 -0.33264 14.35243 16.56916 0.035161 -0.033976 -0.008340 1.58725 20.61048 16.37371 -0.004055 -0.025241 0.014588 6.03733 4.90698 9.04480 -0.082377 0.108607 0.117660 1.51896 18.30834 19.45374 0.113354 -0.093382 0.061539 4.80977 10.26932 18.42381 -0.019251 -0.024173 0.030039 0.32279 20.77294 17.25581 0.029866 0.067490 -0.011209 7.42014 4.59531 8.40992 -0.102392 0.007345 0.057332 0.35196 18.25278 20.43245 0.250824 -0.070624 0.205471 6.25653 9.70226 18.44850 -0.058073 0.007119 -0.014845 6.68724 23.20588 13.81090 0.018157 -0.021710 0.008156 0.64411 2.29626 11.84060 -0.063564 0.052378 -0.142005 -0.29139 12.20692 15.20160 -0.014454 -0.047454 -0.039418 5.19977 23.56975 13.51783 0.005192 -0.015289 0.024961 1.99744 1.62332 12.24581 -0.045249 -0.072711 -0.071419 1.21272 12.45469 14.81718 0.032275 0.012060 -0.002266 0.02079 21.17473 11.85937 0.002698 -0.018695 -0.065239 7.61762 4.41759 13.77396 0.017705 0.008571 -0.008438 -0.30545 13.79178 21.26865 -0.092847 0.178001 -0.116959 6.47743 14.49266 16.83189 0.009208 0.112301 -0.120381 0.21495 21.03847 13.39505 0.058321 0.059929 0.054481 7.22357 4.33137 12.27828 -0.033317 -0.036928 -0.073319 -0.55342 15.33072 20.74608 0.385354 -0.366970 0.083202 6.11341 13.00260 17.11435 0.019078 -0.075402 -0.035091 1.54203 20.94329 8.91283 -0.059977 0.010851 0.038798 4.96423 17.35301 16.56961 0.044938 -0.007530 0.018940 2.77236 20.00165 8.69493 -0.046072 -0.002626 -0.060906 3.58096 18.01548 16.99700 -0.019518 0.038863 0.001939 6.74648 1.44997 13.98221 -0.008427 -0.023655 -0.052885 7.48873 0.27970 13.24651 0.010726 -0.018027 0.054423 6.24429 6.33128 18.35668 -0.068061 -0.067540 -0.008245 0.98098 8.97298 19.79656 -0.006945 -0.195283 -0.116084 5.87437 7.80786 18.71768 -0.017657 0.051732 -0.065136 1.38289 7.37346 19.87283 -0.154962 0.109196 0.115422 1.56810 2.20171 17.78491 0.003476 0.040083 0.034851 0.72192 1.61948 16.56916 0.035161 -0.033976 -0.008340 3.75521 23.00227 18.42381 -0.019251 -0.024173 0.030039 5.20198 22.43521 18.44850 -0.058073 0.007119 -0.014845 -1.34595 24.93988 15.20160 -0.014454 -0.047454 -0.039418 0.15816 25.18765 14.81718 0.032275 0.012060 -0.002266 7.53198 1.75970 16.83189 0.009208 0.112301 -0.120381 7.16797 0.26965 17.11435 0.019078 -0.075402 -0.035091 6.01879 4.62006 16.56961 0.044938 -0.007530 0.018940 4.63552 5.28252 16.99700 -0.019518 0.038863 0.001939 8.79043 7.95548 9.30615 -0.022754 0.068756 -0.120911 4.64296 9.95872 10.31440 0.040461 -0.032729 -0.035548 5.68706 6.64209 14.23671 0.030389 0.018750 -0.021963 1.88819 18.99963 11.24663 -0.041652 0.001255 0.060043 5.77072 2.63258 18.91115 -0.068460 0.071532 0.051686 7.73587 20.68843 9.30615 -0.022754 0.068756 -0.120911 -0.83603 17.40195 16.72020 -0.101241 -0.013139 -0.002953 3.58841 22.69167 10.31440 0.040461 -0.032729 -0.035548 2.66552 15.65056 15.28460 0.039728 0.025012 -0.010662 4.63250 19.37504 14.23671 0.030389 0.018750 -0.021963 2.94275 6.26667 11.24663 -0.041652 0.001255 0.060043 4.71616 15.36553 18.91115 -0.068460 0.071532 0.051686 1.73342 12.71913 18.92985 0.012253 -0.021049 0.024708 0.21853 4.66900 16.72020 -0.101241 -0.013139 -0.002953 3.72008 2.91760 15.28460 0.039728 0.025012 -0.010662 0.67886 25.45208 18.92985 0.012253 -0.021049 0.024708 1.56622 9.64607 10.30009 -0.011596 -0.018890 0.053700 7.59553 10.48593 11.11188 0.080047 -0.008310 0.037867 2.88471 5.92256 15.54081 0.048734 0.037973 -0.014783 4.73745 19.74020 9.82477 0.005617 -0.047339 0.002559 2.87338 3.56017 18.36822 -0.065344 -0.013903 -0.137073 0.51166 22.37902 10.30009 -0.011596 -0.018890 0.053700 5.91146 15.97091 15.40346 0.020408 -0.029900 0.025468 6.54097 23.21888 11.11188 0.080047 -0.008310 0.037867 -0.32749 14.88730 14.57580 0.012707 0.037149 -0.060390 1.83015 18.65551 15.54081 0.048734 0.037973 -0.014783 5.79200 7.00725 9.82477 0.005617 -0.047339 0.002559 1.81882 16.29313 18.36822 -0.065344 -0.013903 -0.137073 4.36145 11.71476 20.01713 -0.027848 -0.021107 -0.033075 6.96602 3.23796 15.40346 0.020408 -0.029900 0.025468 0.72707 2.15435 14.57580 0.012707 0.037149 -0.060390 3.30689 24.44771 20.01713 -0.027848 -0.021107 -0.033075 ----------------------------------------------------------------------------------- total drift: -0.082378 0.084511 -0.078877 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.4331894276 eV energy without entropy= -1369.4331894276 energy(sigma->0) = -1369.43318943 d Force = 0.9699542E-01[-0.404E-02, 0.198E+00] d Energy = 0.9633008E-01 0.665E-03 d Force = 0.2367440E+03[ 0.238E+03, 0.236E+03] d Ewald = 0.2367431E+03 0.898E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.096330 1 .order -0.096995 -0.198036 0.004045 (g-gl).g = 0.372E+00 g.g = 0.387E+00 gl.gl = 0.470E+00 g(Force) = 0.387E+00 g(Stress)= 0.000E+00 ortho =-0.113E-01 gamma = 0.79221 trial = 0.52339 opt step = 0.51271 (harmonic = 0.51291) maximal distance =0.03014321 next E = -1369.433231 (d E = -0.09637) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1481487E-03 (-0.2616002E-02) number of electron 1119.9999908 magnetization augmentation part 70.0089582 magnetization free energy = -0.134863560561E+04 energy without entropy= -0.134863560561E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1280040E-03 (-0.5444126E-04) number of electron 1119.9999908 magnetization augmentation part 70.0086396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0896 1.0896 free energy = -0.134863573362E+04 energy without entropy= -0.134863573362E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7057183E-04 (-0.1787428E-05) number of electron 1119.9999908 magnetization augmentation part 70.0086396 magnetization free energy = -0.134863580419E+04 energy without entropy= -0.134863580419E+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 -43.4112 2 -42.8417 3 -43.4112 4 -42.7587 5 -42.9373 6 -42.9929 7 -42.8814 8 -42.8417 9 -42.6657 10 -42.7587 11 -42.9373 12 -42.8582 13 -42.9929 14 -42.8814 15 -42.6657 16 -42.8582 17 -98.0823 18 -98.8787 19 -98.7032 20 -98.0504 21 -98.0823 22 -98.5003 23 -98.8758 24 -98.8787 25 -98.7032 26 -98.0504 27 -98.7584 28 -98.5003 29 -98.8758 30 -98.6384 31 -98.7584 32 -98.6384 33 -77.6884 34 -77.8952 35 -77.9253 36 -77.1176 37 -78.8891 38 -77.6884 39 -78.0761 40 -78.5089 41 -78.3853 42 -78.3370 43 -77.6531 44 -78.3776 45 -78.3849 46 -77.3224 47 -78.5784 48 -78.0119 49 -77.9003 50 -77.8952 51 -78.1963 52 -78.4735 53 -77.9253 54 -78.1436 55 -78.6077 56 -78.3868 57 -78.3023 58 -77.8115 59 -77.1176 60 -77.8227 61 -78.2004 62 -78.7371 63 -78.7694 64 -78.8313 65 -78.8509 66 -78.5600 67 -78.3932 68 -78.1633 69 -78.8891 70 -78.9725 71 -79.5861 72 -78.7036 73 -78.8083 74 -78.6311 75 -77.6526 76 -78.0761 77 -78.5089 78 -78.1841 79 -78.3853 80 -78.3370 81 -77.6531 82 -78.2680 83 -78.3776 84 -78.3849 85 -77.3224 86 -78.3072 87 -78.5784 88 -78.0119 89 -77.9003 90 -78.4214 91 -78.1963 92 -78.4735 93 -78.3724 94 -78.1436 95 -78.6077 96 -78.3078 97 -78.3868 98 -78.3023 99 -77.8115 100 -78.2501 101 -77.8227 102 -78.2004 103 -77.9599 104 -78.7371 105 -78.8929 106 -78.7182 107 -78.6966 108 -78.7694 109 -78.8313 110 -78.8509 111 -78.8077 112 -78.5600 113 -78.3932 114 -78.1633 115 -78.6573 116 -78.9725 117 -79.5861 118 -79.3319 119 -78.7036 120 -78.8083 121 -78.6311 122 -78.8896 123 -77.6526 124 -78.5955 125 -78.1841 126 -78.2680 127 -78.3072 128 -78.4214 129 -78.3724 130 -78.3078 131 -78.2501 132 -77.9599 133 -78.8929 134 -78.7182 135 -78.6966 136 -78.8077 137 -78.6573 138 -79.3319 139 -78.8896 140 -78.5955 141 -42.6245 142 -42.2050 143 -41.8385 144 -42.6057 145 -42.0779 146 -42.0971 147 -41.4646 148 -41.8912 149 -42.3117 150 -42.9652 151 -41.9748 152 -42.0166 153 -41.7848 154 -42.2687 155 -41.7270 156 -41.7016 157 -42.6245 158 -42.6721 159 -43.1589 160 -42.2050 161 -42.3898 162 -43.0636 163 -41.8268 164 -42.3018 165 -42.8744 166 -42.2036 167 -42.1703 168 -40.9943 169 -41.5089 170 -41.5453 171 -41.8385 172 -42.4269 173 -42.6057 174 -42.7788 175 -41.8734 176 -42.7608 177 -42.4223 178 -41.1814 179 -42.0779 180 -42.0971 181 -41.4646 182 -41.9477 183 -41.8912 184 -42.3117 185 -42.9652 186 -42.2637 187 -41.9748 188 -42.0166 189 -41.7848 190 -41.8089 191 -42.2687 192 -41.7270 193 -41.7016 194 -42.1284 195 -42.6721 196 -43.1589 197 -43.0076 198 -42.3898 199 -43.0636 200 -42.7590 201 -41.8268 202 -42.3018 203 -42.8744 204 -42.4042 205 -42.2036 206 -42.1703 207 -40.9943 208 -42.2334 209 -41.5089 210 -42.1514 211 -41.5453 212 -42.2749 213 -42.4269 214 -42.7788 215 -41.8734 216 -42.7608 217 -42.4223 218 -41.1814 219 -41.9477 220 -42.2637 221 -41.8089 222 -42.1284 223 -43.0076 224 -42.7590 225 -42.4042 226 -42.2334 227 -42.1514 228 -42.2749 229 -39.2526 230 -38.5442 231 -38.7788 232 -38.6272 233 -38.7937 234 -39.2526 235 -39.0902 236 -38.5442 237 -38.8723 238 -38.7788 239 -38.6272 240 -38.7937 241 -38.8923 242 -39.0902 243 -38.8723 244 -38.8923 245 -96.7007 246 -96.4230 247 -97.0409 248 -96.9213 249 -96.7308 250 -96.7007 251 -97.4446 252 -96.4230 253 -97.1692 254 -97.0409 255 -96.9213 256 -96.7308 257 -96.2764 258 -97.4446 259 -97.1692 260 -96.2764 E-fermi : -3.5298 XC(G=0): -4.2077 alpha+bet : -3.4415 Fermi energy: -3.5297997963 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9625 2.00000 2 -31.9625 2.00000 3 -31.8093 2.00000 4 -31.8093 2.00000 5 -31.6211 2.00000 6 -31.6211 2.00000 7 -31.6082 2.00000 8 -31.6082 2.00000 9 -31.5197 2.00000 10 -31.5197 2.00000 11 -31.5071 2.00000 12 -31.5071 2.00000 13 -31.3563 2.00000 14 -31.3563 2.00000 15 -31.2736 2.00000 16 -31.2736 2.00000 17 -27.2568 2.00000 18 -27.2568 2.00000 19 -27.2361 2.00000 20 -27.2361 2.00000 21 -27.1075 2.00000 22 -27.1075 2.00000 23 -27.0254 2.00000 24 -27.0254 2.00000 25 -26.9800 2.00000 26 -26.9800 2.00000 27 -26.8288 2.00000 28 -26.8288 2.00000 29 -26.4305 2.00000 30 -26.4305 2.00000 31 -26.3452 2.00000 32 -26.3452 2.00000 33 -24.2539 2.00000 34 -24.2539 2.00000 35 -24.0163 2.00000 36 -24.0163 2.00000 37 -23.7112 2.00000 38 -23.7110 2.00000 39 -23.6314 2.00000 40 -23.6311 2.00000 41 -23.6212 2.00000 42 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-0.125477 0.158023 6.95305 7.38683 11.47949 0.013987 -0.057475 -0.023710 0.62200 18.07245 14.03863 0.037265 0.036874 0.057566 6.90090 0.16223 20.36719 -0.024093 0.047485 0.011375 7.74853 8.64175 11.98045 0.008436 0.007992 -0.047059 -0.25341 16.81202 13.66249 0.049396 0.041767 -0.015699 7.61665 1.22534 21.34932 -0.010125 -0.033373 -0.157740 2.64178 7.87754 16.37373 -0.003922 -0.026077 0.013920 4.98265 17.63995 9.04487 -0.080127 0.106790 0.116371 2.57379 5.57475 19.45399 0.111024 -0.091311 0.062969 1.37714 8.03987 17.25557 0.027851 0.066250 -0.010114 6.36549 17.32826 8.40994 -0.098314 0.010030 0.056091 1.40608 5.52051 20.43202 0.246502 -0.075335 0.206781 8.70835 0.28482 10.51988 0.006998 0.056598 0.003328 7.74181 10.47293 13.81085 0.017058 -0.021161 0.008410 -0.41022 15.02918 11.84064 -0.065567 0.052978 -0.139561 7.17736 0.22644 10.78000 -0.031481 0.169434 0.035499 6.25433 10.83682 13.51781 0.004657 -0.015333 0.024209 0.94332 14.35640 12.24567 -0.043131 -0.074091 -0.065860 1.07523 8.44171 11.85941 0.003327 -0.016870 -0.066862 6.56300 17.15057 13.77388 0.017574 0.007533 -0.006433 0.74930 1.05875 21.26858 -0.092800 0.174423 -0.113893 1.26948 8.30558 13.39512 0.057723 0.059165 0.052788 6.16903 17.06436 12.27817 -0.031607 -0.034717 -0.070534 0.50123 2.59744 20.74635 0.385231 -0.365712 0.081569 2.59660 8.21043 8.91285 -0.059414 0.011149 0.038812 3.82708 7.26884 8.69493 -0.046085 -0.001937 -0.060846 0.71506 24.08990 11.50642 -0.053091 0.143375 -0.050334 5.69195 14.18290 13.98227 -0.008429 -0.022488 -0.051969 -0.04742 24.72017 12.70885 0.122951 -0.125477 0.158023 6.43428 13.01281 13.24642 0.009778 -0.017843 0.054205 5.18981 19.06428 18.35640 -0.069079 -0.070515 -0.009831 -0.07354 21.70596 19.79710 -0.006744 -0.191728 -0.116610 4.81965 20.54052 18.71804 -0.019039 0.053696 -0.065753 0.32860 20.10659 19.87262 -0.157105 0.109724 0.114075 5.89849 20.11979 11.47949 0.013987 -0.057475 -0.023710 1.67656 5.33950 14.03863 0.037265 0.036874 0.057566 5.84634 12.89518 20.36719 -0.024093 0.047485 0.011375 0.51357 14.93463 17.78492 0.002901 0.039476 0.035026 6.69397 21.37470 11.98045 0.008436 0.007992 -0.047059 0.80115 4.07907 13.66249 0.049396 0.041767 -0.015699 6.56209 13.95829 21.34932 -0.010125 -0.033373 -0.157740 -0.33270 14.35240 16.56922 0.035458 -0.034284 -0.006269 1.58723 20.61050 16.37373 -0.003922 -0.026077 0.013920 6.03721 4.90700 9.04487 -0.080127 0.106790 0.116371 1.51923 18.30771 19.45399 0.111024 -0.091311 0.062969 4.80982 10.26937 18.42368 -0.019459 -0.023771 0.030896 0.32258 20.77282 17.25557 0.027851 0.066250 -0.010114 7.42004 4.59530 8.40994 -0.098314 0.010030 0.056091 0.35152 18.25347 20.43202 0.246502 -0.075335 0.206781 6.25640 9.70193 18.44830 -0.055768 0.007735 -0.012605 6.68725 23.20589 13.81085 0.017058 -0.021161 0.008410 0.64434 2.29623 11.84064 -0.065567 0.052978 -0.139561 -0.29138 12.20696 15.20167 -0.015072 -0.046767 -0.039214 5.19978 23.56978 13.51781 0.004657 -0.015333 0.024209 1.99788 1.62344 12.24567 -0.043131 -0.074091 -0.065860 1.21272 12.45464 14.81708 0.031759 0.012096 -0.002275 0.02067 21.17467 11.85941 0.003327 -0.016870 -0.066862 7.61755 4.41761 13.77388 0.017574 0.007533 -0.006433 -0.30526 13.79170 21.26858 -0.092800 0.174423 -0.113893 6.47731 14.49269 16.83199 0.009553 0.111895 -0.119582 0.21492 21.03853 13.39512 0.057723 0.059165 0.052788 7.22359 4.33141 12.27817 -0.031607 -0.034717 -0.070534 -0.55333 15.33039 20.74635 0.385231 -0.365712 0.081569 6.11334 13.00270 17.11452 0.018678 -0.076602 -0.035323 1.54204 20.94338 8.91285 -0.059414 0.011149 0.038812 4.96415 17.35286 16.56946 0.043951 -0.005679 0.020665 2.77252 20.00179 8.69493 -0.046085 -0.001937 -0.060846 3.58085 18.01533 16.99704 -0.016920 0.038901 0.002692 6.74651 1.44994 13.98227 -0.008429 -0.022488 -0.051969 7.48884 0.27985 13.24642 0.009778 -0.017843 0.054205 6.24437 6.33133 18.35640 -0.069079 -0.070515 -0.009831 0.98102 8.97300 19.79710 -0.006744 -0.191728 -0.116610 5.87420 7.80757 18.71804 -0.019039 0.053696 -0.065753 1.38316 7.37363 19.87262 -0.157105 0.109724 0.114075 1.56813 2.20168 17.78492 0.002901 0.039476 0.035026 0.72186 1.61945 16.56922 0.035458 -0.034284 -0.006269 3.75526 23.00233 18.42368 -0.019459 -0.023771 0.030896 5.20184 22.43489 18.44830 -0.055768 0.007735 -0.012605 -1.34594 24.93992 15.20167 -0.015072 -0.046767 -0.039214 0.15816 25.18760 14.81708 0.031759 0.012096 -0.002275 7.53187 1.75974 16.83199 0.009553 0.111895 -0.119582 7.16790 0.26975 17.11452 0.018678 -0.076602 -0.035323 6.01871 4.61991 16.56946 0.043951 -0.005679 0.020665 4.63541 5.28237 16.99704 -0.016920 0.038901 0.002692 8.79044 7.95553 9.30626 -0.022913 0.068803 -0.120884 4.64285 9.95869 10.31451 0.040684 -0.033538 -0.034857 5.68701 6.64208 14.23672 0.030035 0.018722 -0.021983 1.88805 18.99964 11.24650 -0.041516 0.001691 0.060000 5.77073 2.63274 18.91118 -0.068281 0.072060 0.051974 7.73588 20.68849 9.30626 -0.022913 0.068803 -0.120884 -0.83603 17.40194 16.72021 -0.101154 -0.013191 -0.002893 3.58829 22.69165 10.31451 0.040684 -0.033538 -0.034857 2.66548 15.65056 15.28450 0.039812 0.024607 -0.010186 4.63245 19.37504 14.23672 0.030035 0.018722 -0.021983 2.94261 6.26668 11.24650 -0.041516 0.001691 0.060000 4.71617 15.36569 18.91118 -0.068281 0.072060 0.051974 1.73340 12.71898 18.92969 0.012535 -0.020651 0.025383 0.21853 4.66899 16.72021 -0.101154 -0.013191 -0.002893 3.72004 2.91761 15.28450 0.039812 0.024607 -0.010186 0.67884 25.45194 18.92969 0.012535 -0.020651 0.025383 1.56624 9.64593 10.30010 -0.012012 -0.019386 0.053924 7.59546 10.48598 11.11175 0.079908 -0.008452 0.037962 2.88457 5.92259 15.54064 0.049020 0.038121 -0.014504 4.73751 19.74011 9.82510 0.005506 -0.048294 0.003051 2.87356 3.56006 18.36813 -0.065353 -0.014064 -0.137427 0.51168 22.37889 10.30010 -0.012012 -0.019386 0.053924 5.91143 15.97084 15.40342 0.020338 -0.029789 0.025959 6.54091 23.21893 11.11175 0.079908 -0.008452 0.037962 -0.32747 14.88724 14.57584 0.012601 0.037161 -0.059891 1.83001 18.65555 15.54064 0.049020 0.038121 -0.014504 5.79207 7.00715 9.82510 0.005506 -0.048294 0.003051 1.81900 16.29301 18.36813 -0.065353 -0.014064 -0.137427 4.36150 11.71469 20.01717 -0.027438 -0.021133 -0.033229 6.96598 3.23788 15.40342 0.020338 -0.029789 0.025959 0.72708 2.15428 14.57584 0.012601 0.037161 -0.059891 3.30694 24.44765 20.01717 -0.027438 -0.021133 -0.033229 ----------------------------------------------------------------------------------- total drift: -0.063608 0.081220 -0.085609 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.4335353270 eV energy without entropy= -1369.4335353270 energy(sigma->0) = -1369.43353533 d Force = 0.4659036E-04[ 0.106E-04, 0.826E-04] d Energy = 0.3458993E-03-0.299E-03 d Force =-0.4851465E+01[-0.485E+01,-0.485E+01] d Ewald =-0.4851465E+01-0.561E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2276273E-01 (-0.5717112E+01) number of electron 1119.9999947 magnetization augmentation part 70.0019498 magnetization free energy = -0.134865849635E+04 energy without entropy= -0.134865849635E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1213765E+00 (-0.1319703E+00) number of electron 1119.9999947 magnetization augmentation part 70.0108102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9841 0.9841 free energy = -0.134877987283E+04 energy without entropy= -0.134877987283E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.6826350E-02 (-0.3305529E-02) number of electron 1119.9999947 magnetization augmentation part 70.0001623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 1.0364 1.8508 free energy = -0.134877304648E+04 energy without entropy= -0.134877304648E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2079418E-02 (-0.1899279E-02) number of electron 1119.9999947 magnetization augmentation part 69.9963545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3779 2.2196 0.9571 0.9571 free energy = -0.134877096706E+04 energy without entropy= -0.134877096706E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2774493E-04 (-0.3449487E-03) number of electron 1119.9999947 magnetization augmentation part 69.9974668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 2.4584 1.0937 1.0937 0.8145 free energy = -0.134877099481E+04 energy without entropy= -0.134877099481E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5295151E-05 (-0.1090284E-03) number of electron 1119.9999947 magnetization augmentation part 69.9976473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 2.5653 1.1187 1.1187 0.9071 0.9071 free energy = -0.134877100010E+04 energy without entropy= -0.134877100010E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1157157E-04 (-0.9315542E-05) number of electron 1119.9999947 magnetization augmentation part 69.9976473 magnetization free energy = -0.134877098853E+04 energy without entropy= -0.134877098853E+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 -43.4034 2 -42.8268 3 -43.4034 4 -42.7818 5 -42.9194 6 -42.9853 7 -42.8852 8 -42.8268 9 -42.6752 10 -42.7818 11 -42.9194 12 -42.8821 13 -42.9853 14 -42.8852 15 -42.6752 16 -42.8821 17 -98.1066 18 -98.8779 19 -98.6945 20 -98.0413 21 -98.1066 22 -98.5087 23 -98.8712 24 -98.8779 25 -98.6945 26 -98.0413 27 -98.7894 28 -98.5087 29 -98.8712 30 -98.6371 31 -98.7894 32 -98.6371 33 -77.6603 34 -77.8967 35 -77.9237 36 -77.2425 37 -78.8922 38 -77.6603 39 -78.0917 40 -78.5054 41 -78.3946 42 -78.3342 43 -77.6243 44 -78.3686 45 -78.3894 46 -77.2962 47 -78.5641 48 -77.9813 49 -77.8986 50 -77.8967 51 -78.1989 52 -78.4862 53 -77.9237 54 -78.1595 55 -78.5968 56 -78.3891 57 -78.2877 58 -77.8008 59 -77.2425 60 -77.8238 61 -78.1788 62 -78.7328 63 -78.7611 64 -78.8222 65 -78.8564 66 -78.5857 67 -78.3670 68 -78.1312 69 -78.8922 70 -78.9859 71 -79.5398 72 -78.6881 73 -78.7844 74 -78.6567 75 -77.6537 76 -78.0917 77 -78.5054 78 -78.1923 79 -78.3946 80 -78.3342 81 -77.6243 82 -78.2994 83 -78.3686 84 -78.3894 85 -77.2962 86 -78.3501 87 -78.5641 88 -77.9813 89 -77.8986 90 -78.4412 91 -78.1989 92 -78.4862 93 -78.3728 94 -78.1595 95 -78.5968 96 -78.3140 97 -78.3891 98 -78.2877 99 -77.8008 100 -78.2864 101 -77.8238 102 -78.1788 103 -77.9483 104 -78.7328 105 -78.9019 106 -78.6736 107 -78.7217 108 -78.7611 109 -78.8222 110 -78.8564 111 -78.8002 112 -78.5857 113 -78.3670 114 -78.1312 115 -78.6683 116 -78.9859 117 -79.5398 118 -79.3454 119 -78.6881 120 -78.7844 121 -78.6567 122 -78.8612 123 -77.6537 124 -78.5947 125 -78.1923 126 -78.2994 127 -78.3501 128 -78.4412 129 -78.3728 130 -78.3140 131 -78.2864 132 -77.9483 133 -78.9019 134 -78.6736 135 -78.7217 136 -78.8002 137 -78.6683 138 -79.3454 139 -78.8612 140 -78.5947 141 -42.6317 142 -42.1731 143 -41.8091 144 -42.5714 145 -42.0716 146 -42.0977 147 -41.4770 148 -41.8744 149 -42.2945 150 -43.0242 151 -41.9710 152 -41.9272 153 -41.7639 154 -42.3089 155 -41.7135 156 -41.6666 157 -42.6317 158 -42.6849 159 -43.1299 160 -42.1731 161 -42.4039 162 -42.9863 163 -41.7852 164 -42.2976 165 -42.8973 166 -42.1712 167 -42.1294 168 -41.0709 169 -41.4939 170 -41.5518 171 -41.8091 172 -42.4451 173 -42.5714 174 -42.7868 175 -41.7825 176 -42.7807 177 -42.3458 178 -41.2904 179 -42.0716 180 -42.0977 181 -41.4770 182 -41.9467 183 -41.8744 184 -42.2945 185 -43.0242 186 -42.2836 187 -41.9710 188 -41.9272 189 -41.7639 190 -41.7857 191 -42.3089 192 -41.7135 193 -41.6666 194 -42.1150 195 -42.6849 196 -43.1299 197 -43.0188 198 -42.4039 199 -42.9863 200 -42.7641 201 -41.7852 202 -42.2976 203 -42.8973 204 -42.3546 205 -42.1712 206 -42.1294 207 -41.0709 208 -42.2075 209 -41.4939 210 -42.1591 211 -41.5518 212 -42.2810 213 -42.4451 214 -42.7868 215 -41.7825 216 -42.7807 217 -42.3458 218 -41.2904 219 -41.9467 220 -42.2836 221 -41.7857 222 -42.1150 223 -43.0188 224 -42.7641 225 -42.3546 226 -42.2075 227 -42.1591 228 -42.2810 229 -39.2587 230 -38.5641 231 -38.7784 232 -38.6371 233 -38.7849 234 -39.2587 235 -39.0762 236 -38.5641 237 -38.8651 238 -38.7784 239 -38.6371 240 -38.7849 241 -38.9092 242 -39.0762 243 -38.8651 244 -38.9092 245 -96.7057 246 -96.4238 247 -97.0471 248 -96.9298 249 -96.7077 250 -96.7057 251 -97.4348 252 -96.4238 253 -97.1572 254 -97.0471 255 -96.9298 256 -96.7077 257 -96.2864 258 -97.4348 259 -97.1572 260 -96.2864 E-fermi : -3.5312 XC(G=0): -4.2096 alpha+bet : -3.4415 Fermi energy: -3.5311838777 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9679 2.00000 2 -31.9679 2.00000 3 -31.7954 2.00000 4 -31.7954 2.00000 5 -31.6375 2.00000 6 -31.6375 2.00000 7 -31.6011 2.00000 8 -31.6011 2.00000 9 -31.5105 2.00000 10 -31.5105 2.00000 11 -31.5069 2.00000 12 -31.5069 2.00000 13 -31.3655 2.00000 14 -31.3655 2.00000 15 -31.2929 2.00000 16 -31.2929 2.00000 17 -27.2471 2.00000 18 -27.2471 2.00000 19 -27.2273 2.00000 20 -27.2273 2.00000 21 -27.1397 2.00000 22 -27.1397 2.00000 23 -27.0325 2.00000 24 -27.0325 2.00000 25 -26.9582 2.00000 26 -26.9582 2.00000 27 -26.8370 2.00000 28 -26.8370 2.00000 29 -26.3797 2.00000 30 -26.3796 2.00000 31 -26.3590 2.00000 32 -26.3590 2.00000 33 -24.1961 2.00000 34 -24.1961 2.00000 35 -24.0289 2.00000 36 -24.0289 2.00000 37 -23.7236 2.00000 38 -23.7235 2.00000 39 -23.6089 2.00000 40 -23.6070 2.00000 41 -23.6011 2.00000 42 -23.6002 2.00000 43 -23.5888 2.00000 44 -23.5864 2.00000 45 -23.5248 2.00000 46 -23.5236 2.00000 47 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0.16228 20.37251 -0.029985 0.048926 -0.006438 7.74793 8.63685 11.97412 0.004837 -0.003276 -0.039367 -0.24658 16.81156 13.66238 0.047284 0.044637 -0.013663 7.61224 1.23296 21.34072 0.000922 0.049445 0.068696 2.64252 7.87614 16.37360 -0.022522 0.004691 0.048174 4.98590 17.64164 9.04470 0.046306 -0.107276 0.032947 2.56497 5.59995 19.44445 0.103497 -0.083960 0.126376 1.38699 8.04640 17.26603 -0.000191 0.037355 -0.001910 6.36724 17.32866 8.41035 -0.039325 0.006709 0.031362 1.43078 5.48891 20.45536 0.183991 -0.070998 0.210840 8.70377 0.28479 10.52122 0.012807 0.035217 0.006733 7.74161 10.47198 13.81340 0.026269 -0.028172 -0.003051 -0.42196 15.03171 11.83541 -0.102854 0.079357 -0.134991 7.16832 0.22857 10.78373 0.066339 0.230417 0.019430 6.25432 10.83513 13.51930 -0.003416 -0.018554 0.008327 0.92359 14.34950 12.25056 -0.123795 -0.043111 -0.198408 1.08027 8.44382 11.85620 -0.026982 -0.079312 -0.008446 6.56632 17.14986 13.77727 0.009828 -0.024878 0.032055 0.73878 1.06630 21.26867 -0.088492 0.211156 -0.098161 1.27229 8.30416 13.39320 0.018948 0.008226 -0.016028 6.16718 17.06185 12.28132 -0.009204 -0.012805 -0.036643 0.50604 2.60330 20.73634 0.314816 -0.204431 0.172109 2.59497 8.20681 8.91278 -0.065994 -0.054039 0.018638 3.81927 7.26268 8.69363 -0.000597 -0.022891 -0.068622 0.71183 24.10479 11.49781 -0.049318 0.219067 0.018588 5.69044 14.18355 13.97855 0.002258 0.003464 -0.027051 -0.03428 24.69537 12.73122 0.147753 -0.104002 0.138893 6.42966 13.00575 13.25195 0.018717 -0.017684 0.061014 5.18475 19.06033 18.36842 -0.013148 0.113390 0.092767 -0.07534 21.70041 19.77114 0.047061 -0.201471 -0.085494 4.82637 20.55449 18.70101 0.025555 -0.037130 -0.046455 0.31355 20.10167 19.88445 0.120945 -0.097297 0.196854 5.90221 20.11325 11.46790 0.022589 -0.047265 0.003496 1.68107 5.34038 14.04116 0.024948 0.031846 0.051838 5.84309 12.89524 20.37251 -0.029985 0.048926 -0.006438 0.51238 14.93681 17.78526 0.036374 0.089203 0.030117 6.69337 21.36980 11.97412 0.004837 -0.003276 -0.039367 0.80798 4.07860 13.66238 0.047284 0.044637 -0.013663 6.55768 13.96591 21.34072 0.000922 0.049445 0.068696 -0.32924 14.35289 16.56668 0.021940 -0.008780 -0.086122 1.58796 20.60910 16.37360 -0.022522 0.004691 0.048174 6.04046 4.90869 9.04470 0.046306 -0.107276 0.032947 1.51041 18.33290 19.44445 0.103497 -0.083960 0.126376 4.80746 10.26639 18.43024 0.034497 -0.086282 -0.034051 0.33243 20.77935 17.26603 -0.000191 0.037355 -0.001910 7.42180 4.59570 8.41035 -0.039325 0.006709 0.031362 0.37622 18.22186 20.45536 0.183991 -0.070998 0.210840 6.26106 9.71632 18.45665 -0.095002 -0.021316 -0.062331 6.68706 23.20494 13.81340 0.026269 -0.028172 -0.003051 0.63260 2.29876 11.83541 -0.102854 0.079357 -0.134991 -0.29201 12.20405 15.19771 -0.018508 -0.044149 -0.045127 5.19976 23.56808 13.51930 -0.003416 -0.018554 0.008327 1.97815 1.61654 12.25056 -0.123795 -0.043111 -0.198408 1.21330 12.45711 14.82113 0.043534 0.018790 -0.001025 0.02571 21.17677 11.85620 -0.026982 -0.079312 -0.008446 7.62088 4.41691 13.77727 0.009828 -0.024878 0.032055 -0.31578 13.79926 21.26867 -0.088492 0.211156 -0.098161 6.48252 14.49377 16.82474 -0.007797 0.024503 -0.070696 0.21774 21.03711 13.39320 0.018948 0.008226 -0.016028 7.22174 4.32889 12.28132 -0.009204 -0.012805 -0.036643 -0.54852 15.33625 20.73634 0.314816 -0.204431 0.172109 6.11660 12.99639 17.10614 0.018970 -0.007529 -0.044150 1.54041 20.93976 8.91278 -0.065994 -0.054039 0.018638 4.96870 17.35924 16.57639 0.055489 -0.024293 0.006966 2.76471 19.99563 8.69363 -0.000597 -0.022891 -0.068622 3.58512 18.02276 16.99535 -0.069005 0.039160 -0.003507 6.74500 1.45059 13.97855 0.002258 0.003464 -0.027051 7.48421 0.27279 13.25195 0.018717 -0.017684 0.061014 6.23931 6.32738 18.36842 -0.013148 0.113390 0.092767 0.97922 8.96745 19.77114 0.047061 -0.201471 -0.085494 5.88093 7.82153 18.70101 0.025555 -0.037130 -0.046455 1.36810 7.36872 19.88445 0.120945 -0.097297 0.196854 1.56694 2.20385 17.78526 0.036374 0.089203 0.030117 0.72532 1.61993 16.56668 0.021940 -0.008780 -0.086122 3.75290 22.99935 18.43024 0.034497 -0.086282 -0.034051 5.20650 22.44927 18.45665 -0.095002 -0.021316 -0.062331 -1.34657 24.93701 15.19771 -0.018508 -0.044149 -0.045127 0.15874 25.19006 14.82113 0.043534 0.018790 -0.001025 7.53708 1.76082 16.82474 -0.007797 0.024503 -0.070696 7.17116 0.26344 17.10614 0.018970 -0.007529 -0.044150 6.02326 4.62628 16.57639 0.055489 -0.024293 0.006966 4.63968 5.28980 16.99535 -0.069005 0.039160 -0.003507 8.78937 7.95491 9.29864 -0.010458 0.059193 -0.114197 4.64877 9.95902 10.30850 0.037596 -0.043956 -0.021005 5.68984 6.64283 14.23600 0.033113 0.016860 -0.028475 1.89320 18.99906 11.25337 -0.049544 0.000423 0.054847 5.76884 2.62739 18.91117 -0.063773 0.083869 0.048924 7.73481 20.68786 9.29864 -0.010458 0.059193 -0.114197 -0.83827 17.40209 16.71966 -0.102139 -0.014785 -0.004153 3.59421 22.69197 10.30850 0.037596 -0.043956 -0.021005 2.66825 15.65094 15.28872 0.033585 0.021100 -0.010058 4.63529 19.37579 14.23600 0.033113 0.016860 -0.028475 2.94775 6.26610 11.25337 -0.049544 0.000423 0.054847 4.71428 15.36035 18.91117 -0.063773 0.083869 0.048924 1.73437 12.72480 18.93724 0.008627 -0.020665 0.010293 0.21629 4.66913 16.71966 -0.102139 -0.014785 -0.004153 3.72281 2.91798 15.28872 0.033585 0.021100 -0.010058 0.67981 25.45775 18.93724 0.008627 -0.020665 0.010293 1.56527 9.65145 10.30100 0.003346 -0.024798 0.046183 7.60000 10.48359 11.11833 0.071706 -0.007852 0.029330 2.89172 5.92206 15.54803 0.041048 0.049017 -0.021956 4.73474 19.74298 9.81080 0.013734 -0.055830 0.008740 2.86391 3.56467 18.36875 -0.047319 -0.025609 -0.134198 0.51071 22.38440 10.30100 0.003346 -0.024798 0.046183 5.91342 15.97343 15.40583 0.015548 -0.028200 0.030336 6.54545 23.21655 11.11833 0.071706 -0.007852 0.029330 -0.32803 14.89097 14.57306 0.018423 0.028187 -0.056022 1.83716 18.65502 15.54803 0.041048 0.049017 -0.021956 5.78930 7.01003 9.81080 0.013734 -0.055830 0.008740 1.80935 16.29763 18.36875 -0.047319 -0.025609 -0.134198 4.35846 11.71716 20.01473 -0.026544 -0.036029 -0.029078 6.96797 3.24047 15.40583 0.015548 -0.028200 0.030336 0.72653 2.15802 14.57306 0.018423 0.028187 -0.056022 3.30390 24.45011 20.01473 -0.026544 -0.036029 -0.029078 ----------------------------------------------------------------------------------- total drift: -0.025732 0.200939 -0.078560 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.5611669296 eV energy without entropy= -1369.5611669296 energy(sigma->0) = -1369.56116693 d Force = 0.1266727E+00[ 0.707E-01, 0.183E+00] d Energy = 0.1276316E+00-0.959E-03 d Force = 0.1813547E+03[ 0.182E+03, 0.180E+03] d Ewald = 0.1813554E+03-0.744E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.127632 1 .order -0.126673 -0.182616 -0.070730 (g-gl).g = 0.375E+00 g.g = 0.381E+00 gl.gl = 0.387E+00 g(Force) = 0.381E+00 g(Stress)= 0.000E+00 ortho =-0.995E-03 gamma = 0.96685 trial = 0.48044 opt step = 0.76128 (harmonic = 0.78416) maximal distance =0.03992010 next E = -1369.582030 (d E = -0.14850) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1258818E-01 (-0.1955121E+01) number of electron 1119.9999964 magnetization augmentation part 69.9907569 magnetization free energy = -0.134875841192E+04 energy without entropy= -0.134875841192E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4129206E-01 (-0.4507121E-01) number of electron 1119.9999964 magnetization augmentation part 69.9947602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9954 0.9954 free energy = -0.134879970399E+04 energy without entropy= -0.134879970399E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.2406319E-02 (-0.1137665E-02) number of electron 1119.9999964 magnetization augmentation part 69.9903627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 1.0281 1.8647 free energy = -0.134879729767E+04 energy without entropy= -0.134879729767E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.7589933E-03 (-0.6331183E-03) number of electron 1119.9999964 magnetization augmentation part 69.9885044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 2.2300 0.9439 0.9439 free energy = -0.134879653868E+04 energy without entropy= -0.134879653868E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3683615E-04 (-0.1197251E-03) number of electron 1119.9999964 magnetization augmentation part 69.9891130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 2.4479 1.0657 1.0657 0.8231 free energy = -0.134879657551E+04 energy without entropy= -0.134879657551E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1938913E-04 (-0.3749244E-04) number of electron 1119.9999964 magnetization augmentation part 69.9891130 magnetization free energy = -0.134879659490E+04 energy without entropy= -0.134879659490E+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 -43.3974 2 -42.8171 3 -43.3974 4 -42.7972 5 -42.9078 6 -42.9803 7 -42.8882 8 -42.8171 9 -42.6809 10 -42.7972 11 -42.9078 12 -42.8978 13 -42.9803 14 -42.8882 15 -42.6809 16 -42.8978 17 -98.1235 18 -98.8782 19 -98.6872 20 -98.0344 21 -98.1235 22 -98.5154 23 -98.8676 24 -98.8782 25 -98.6872 26 -98.0344 27 -98.8091 28 -98.5154 29 -98.8676 30 -98.6368 31 -98.8091 32 -98.6368 33 -77.6456 34 -77.8989 35 -77.9266 36 -77.3177 37 -78.8942 38 -77.6456 39 -78.1017 40 -78.5018 41 -78.4001 42 -78.3297 43 -77.6031 44 -78.3641 45 -78.3910 46 -77.2798 47 -78.5564 48 -77.9615 49 -77.8964 50 -77.8989 51 -78.2029 52 -78.4922 53 -77.9266 54 -78.1704 55 -78.5893 56 -78.3911 57 -78.2763 58 -77.7934 59 -77.3177 60 -77.8258 61 -78.1663 62 -78.7294 63 -78.7564 64 -78.8153 65 -78.8595 66 -78.6021 67 -78.3501 68 -78.1065 69 -78.8942 70 -78.9949 71 -79.5103 72 -78.6799 73 -78.7690 74 -78.6710 75 -77.6549 76 -78.1017 77 -78.5018 78 -78.1981 79 -78.4001 80 -78.3297 81 -77.6031 82 -78.3190 83 -78.3641 84 -78.3910 85 -77.2798 86 -78.3780 87 -78.5564 88 -77.9615 89 -77.8964 90 -78.4535 91 -78.2029 92 -78.4922 93 -78.3732 94 -78.1704 95 -78.5893 96 -78.3176 97 -78.3911 98 -78.2763 99 -77.7934 100 -78.3079 101 -77.8258 102 -78.1663 103 -77.9419 104 -78.7294 105 -78.9070 106 -78.6452 107 -78.7350 108 -78.7564 109 -78.8153 110 -78.8595 111 -78.7946 112 -78.6021 113 -78.3501 114 -78.1065 115 -78.6751 116 -78.9949 117 -79.5103 118 -79.3537 119 -78.6799 120 -78.7690 121 -78.6710 122 -78.8437 123 -77.6549 124 -78.5920 125 -78.1981 126 -78.3190 127 -78.3780 128 -78.4535 129 -78.3732 130 -78.3176 131 -78.3079 132 -77.9419 133 -78.9070 134 -78.6452 135 -78.7350 136 -78.7946 137 -78.6751 138 -79.3537 139 -78.8437 140 -78.5920 141 -42.6361 142 -42.1553 143 -41.7908 144 -42.5413 145 -42.0680 146 -42.0968 147 -41.4842 148 -41.8649 149 -42.2824 150 -43.0592 151 -41.9695 152 -41.8741 153 -41.7405 154 -42.3338 155 -41.7031 156 -41.6310 157 -42.6361 158 -42.6939 159 -43.1101 160 -42.1553 161 -42.4139 162 -42.9371 163 -41.7624 164 -42.2932 165 -42.9108 166 -42.1534 167 -42.1033 168 -41.1165 169 -41.4860 170 -41.5561 171 -41.7908 172 -42.4554 173 -42.5413 174 -42.7907 175 -41.7264 176 -42.7804 177 -42.2949 178 -41.3568 179 -42.0680 180 -42.0968 181 -41.4842 182 -41.9444 183 -41.8649 184 -42.2824 185 -43.0592 186 -42.2940 187 -41.9695 188 -41.8741 189 -41.7405 190 -41.7730 191 -42.3338 192 -41.7031 193 -41.6310 194 -42.1078 195 -42.6939 196 -43.1101 197 -43.0258 198 -42.4139 199 -42.9371 200 -42.7673 201 -41.7624 202 -42.2932 203 -42.9108 204 -42.3245 205 -42.1534 206 -42.1033 207 -41.1165 208 -42.1920 209 -41.4860 210 -42.1605 211 -41.5561 212 -42.2807 213 -42.4554 214 -42.7907 215 -41.7264 216 -42.7804 217 -42.2949 218 -41.3568 219 -41.9444 220 -42.2940 221 -41.7730 222 -42.1078 223 -43.0258 224 -42.7673 225 -42.3245 226 -42.1920 227 -42.1605 228 -42.2807 229 -39.2622 230 -38.5788 231 -38.7780 232 -38.6427 233 -38.7775 234 -39.2622 235 -39.0658 236 -38.5788 237 -38.8593 238 -38.7780 239 -38.6427 240 -38.7775 241 -38.9200 242 -39.0658 243 -38.8593 244 -38.9200 245 -96.7102 246 -96.4256 247 -97.0499 248 -96.9346 249 -96.6925 250 -96.7102 251 -97.4274 252 -96.4256 253 -97.1486 254 -97.0499 255 -96.9346 256 -96.6925 257 -96.2928 258 -97.4274 259 -97.1486 260 -96.2928 E-fermi : -3.5322 XC(G=0): -4.2103 alpha+bet : -3.4415 Fermi energy: -3.5322249626 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9712 2.00000 2 -31.9712 2.00000 3 -31.7851 2.00000 4 -31.7851 2.00000 5 -31.6482 2.00000 6 -31.6482 2.00000 7 -31.5952 2.00000 8 -31.5952 2.00000 9 -31.5066 2.00000 10 -31.5066 2.00000 11 -31.5028 2.00000 12 -31.5028 2.00000 13 -31.3709 2.00000 14 -31.3709 2.00000 15 -31.3073 2.00000 16 -31.3073 2.00000 17 -27.2443 2.00000 18 -27.2443 2.00000 19 -27.2210 2.00000 20 -27.2210 2.00000 21 -27.1581 2.00000 22 -27.1581 2.00000 23 -27.0371 2.00000 24 -27.0371 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1.04735 17.50181 0.020113 -0.005096 -0.085382 5.59927 5.26836 17.20591 0.067679 0.022637 0.148650 7.64654 13.01772 10.52201 0.016514 0.024005 0.009142 6.10848 12.96277 10.78592 0.122474 0.265706 0.010001 1.76451 11.38054 11.49278 -0.049578 0.264887 0.063006 1.02796 11.94791 12.74430 0.190190 -0.083247 0.103009 6.95894 7.37647 11.46112 0.028609 -0.040677 0.019912 0.62914 18.07386 14.04264 0.016846 0.029491 0.047470 6.89575 0.16231 20.37562 -0.032824 0.051567 -0.016256 7.74757 8.63399 11.97042 0.002618 -0.010051 -0.034608 -0.24259 16.81128 13.66232 0.046136 0.046974 -0.012767 7.60966 1.23741 21.33569 0.008059 0.100844 0.202165 2.64295 7.87533 16.37353 -0.033405 0.023334 0.069173 4.98780 17.64263 9.04461 0.116631 -0.227670 -0.014263 2.55981 5.61467 19.43887 0.086226 -0.073536 0.184030 1.39275 8.05021 17.27214 -0.015487 0.021553 0.002272 6.36827 17.32889 8.41058 -0.004473 0.005612 0.016988 1.44521 5.47044 20.46900 0.172744 -0.050268 0.197744 8.70110 0.28476 10.52201 0.016514 0.024005 0.009142 7.74150 10.47143 13.81489 0.031799 -0.031565 -0.009690 -0.42882 15.03319 11.83235 -0.123874 0.095365 -0.132520 7.16304 0.22982 10.78592 0.122474 0.265706 0.010001 6.25431 10.83414 13.52017 -0.007810 -0.019657 -0.000916 0.91205 14.34547 12.25343 -0.170304 -0.022619 -0.276921 1.08321 8.44505 11.85432 -0.045118 -0.115504 0.025736 6.56826 17.14945 13.77925 0.005452 -0.042983 0.054616 0.73262 1.07071 21.26872 -0.085993 0.234658 -0.089178 1.27394 8.30332 13.39207 -0.003847 -0.020655 -0.056159 6.16609 17.06038 12.28316 0.004181 0.000512 -0.017031 0.50885 2.60672 20.73050 0.273119 -0.102648 0.225748 2.59402 8.20469 8.91274 -0.069815 -0.091916 0.006307 3.81470 7.25908 8.69287 0.027028 -0.034920 -0.073107 0.70995 24.11349 11.49278 -0.049578 0.264887 0.063006 5.68956 14.18393 13.97638 0.008540 0.019911 -0.012278 -0.02660 24.68087 12.74430 0.190190 -0.083247 0.103009 6.42695 13.00162 13.25518 0.021735 -0.015183 0.065135 5.18180 19.05802 18.37544 0.018233 0.220902 0.148471 -0.07639 21.69716 19.75596 0.062627 -0.248247 -0.066854 4.83031 20.56265 18.69106 0.059597 -0.101300 -0.028525 0.30475 20.09880 19.89137 0.294609 -0.231594 0.243431 5.90438 20.10942 11.46112 0.028609 -0.040677 0.019912 1.68370 5.34090 14.04264 0.016846 0.029491 0.047470 5.84119 12.89527 20.37562 -0.032824 0.051567 -0.016256 0.51169 14.93808 17.78546 0.056060 0.119452 0.027691 6.69301 21.36694 11.97042 0.002618 -0.010051 -0.034608 0.81197 4.07833 13.66232 0.046136 0.046974 -0.012767 6.55510 13.97037 21.33569 0.008059 0.100844 0.202165 -0.32722 14.35317 16.56520 0.013927 0.006998 -0.133555 1.58839 20.60828 16.37353 -0.033405 0.023334 0.069173 6.04236 4.90967 9.04461 0.116631 -0.227670 -0.014263 1.50525 18.34763 19.43887 0.086226 -0.073536 0.184030 4.80608 10.26465 18.43407 0.067839 -0.122325 -0.072545 0.33819 20.78317 17.27214 -0.015487 0.021553 0.002272 7.42283 4.59594 8.41058 -0.004473 0.005612 0.016988 0.39065 18.20339 20.46900 0.172744 -0.050268 0.197744 6.26378 9.72473 18.46153 -0.121526 -0.038975 -0.093408 6.68694 23.20438 13.81489 0.031799 -0.031565 -0.009690 0.62574 2.30023 11.83235 -0.123874 0.095365 -0.132520 -0.29238 12.20235 15.19539 -0.020608 -0.041613 -0.049016 5.19975 23.56709 13.52017 -0.007810 -0.019657 -0.000916 1.96661 1.61251 12.25343 -0.170304 -0.022619 -0.276921 1.21363 12.45855 14.82350 0.049800 0.023007 -0.000386 0.02865 21.17801 11.85432 -0.045118 -0.115504 0.025736 7.62282 4.41650 13.77925 0.005452 -0.042983 0.054616 -0.32193 13.80367 21.26872 -0.085993 0.234658 -0.089178 6.48556 14.49440 16.82049 -0.017852 -0.025239 -0.042439 0.21938 21.03628 13.39207 -0.003847 -0.020655 -0.056159 7.22065 4.32743 12.28316 0.004181 0.000512 -0.017031 -0.54571 15.33968 20.73050 0.273119 -0.102648 0.225748 6.11851 12.99270 17.10125 0.019494 0.034291 -0.048517 1.53946 20.93764 8.91274 -0.069815 -0.091916 0.006307 4.97136 17.36297 16.58044 0.061978 -0.033424 -0.000205 2.76015 19.99204 8.69287 0.027028 -0.034920 -0.073107 3.58761 18.02710 16.99436 -0.095654 0.040809 -0.006367 6.74412 1.45097 13.97638 0.008540 0.019911 -0.012278 7.48151 0.26867 13.25518 0.021735 -0.015183 0.065135 6.23636 6.32507 18.37544 0.018233 0.220902 0.148471 0.97817 8.96421 19.75596 0.062627 -0.248247 -0.066854 5.88486 7.82970 18.69106 0.059597 -0.101300 -0.028525 1.35931 7.36584 19.89137 0.294609 -0.231594 0.243431 1.56625 2.20513 17.78546 0.056060 0.119452 0.027691 0.72734 1.62022 16.56520 0.013927 0.006998 -0.133555 3.75152 22.99760 18.43407 0.067839 -0.122325 -0.072545 5.20922 22.45768 18.46153 -0.121526 -0.038975 -0.093408 -1.34694 24.93531 15.19539 -0.020608 -0.041613 -0.049016 0.15907 25.19150 14.82350 0.049800 0.023007 -0.000386 7.54012 1.76145 16.82049 -0.017852 -0.025239 -0.042439 7.17307 0.25975 17.10125 0.019494 0.034291 -0.048517 6.02592 4.63001 16.58044 0.061978 -0.033424 -0.000205 4.64217 5.29414 16.99436 -0.095654 0.040809 -0.006367 8.78874 7.95454 9.29420 -0.002196 0.055706 -0.110301 4.65222 9.95920 10.30499 0.034647 -0.050903 -0.004901 5.69150 6.64327 14.23558 0.035954 0.016536 -0.031862 1.89620 18.99872 11.25738 -0.057437 -0.004456 0.047598 5.76773 2.62427 18.91116 -0.065291 0.090220 0.046113 7.73418 20.68750 9.29420 -0.002196 0.055706 -0.110301 -0.83958 17.40217 16.71934 -0.101385 -0.013491 -0.004621 3.59766 22.69216 10.30499 0.034647 -0.050903 -0.004901 2.66988 15.65116 15.29118 0.029113 0.021543 -0.009911 4.63694 19.37622 14.23558 0.035954 0.016536 -0.031862 2.95076 6.26577 11.25738 -0.057437 -0.004456 0.047598 4.71317 15.35722 18.91116 -0.065291 0.090220 0.046113 1.73494 12.72820 18.94165 0.006352 -0.016212 0.004308 0.21498 4.66922 16.71934 -0.101385 -0.013491 -0.004621 3.72444 2.91821 15.29118 0.029113 0.021543 -0.009911 0.68038 25.46115 18.94165 0.006352 -0.016212 0.004308 1.56470 9.65467 10.30153 0.012752 -0.026346 0.041241 7.60266 10.48220 11.12218 0.066487 -0.006750 0.022883 2.89590 5.92175 15.55235 0.037106 0.058194 -0.025211 4.73312 19.74466 9.80244 0.018061 -0.057444 0.010229 2.85827 3.56737 18.36911 -0.037214 -0.033046 -0.132228 0.51014 22.38763 10.30153 0.012752 -0.026346 0.041241 5.91458 15.97494 15.40724 0.013227 -0.026264 0.033102 6.54810 23.21515 11.12218 0.066487 -0.006750 0.022883 -0.32835 14.89316 14.57143 0.021740 0.023413 -0.053626 1.84134 18.65470 15.55235 0.037106 0.058194 -0.025211 5.78768 7.01171 9.80244 0.018061 -0.057444 0.010229 1.80371 16.30033 18.36911 -0.037214 -0.033046 -0.132228 4.35669 11.71860 20.01330 -0.025895 -0.044394 -0.027071 6.96914 3.24199 15.40724 0.013227 -0.026264 0.033102 0.72620 2.16020 14.57143 0.021740 0.023413 -0.053626 3.30213 24.45155 20.01330 -0.025895 -0.044394 -0.027071 ----------------------------------------------------------------------------------- total drift: -0.015918 0.084483 -0.061105 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.5818780814 eV energy without entropy= -1369.5818780814 energy(sigma->0) = -1369.58187808 d Force = 0.2052189E-01[-0.300E-03, 0.413E-01] d Energy = 0.2071115E-01-0.189E-03 d Force = 0.1069748E+03[ 0.107E+03, 0.107E+03] d Ewald = 0.1069752E+03-0.447E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4672700E-01 (-0.4070523E+01) number of electron 1120.0000004 magnetization augmentation part 70.0272756 magnetization free energy = -0.134884330252E+04 energy without entropy= -0.134884330252E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.8312806E-01 (-0.9063260E-01) number of electron 1120.0000004 magnetization augmentation part 70.0190473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9217 0.9217 free energy = -0.134892643058E+04 energy without entropy= -0.134892643058E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.4176900E-02 (-0.2139951E-02) number of electron 1120.0000004 magnetization augmentation part 70.0190562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4702 1.0353 1.9050 free energy = -0.134892225368E+04 energy without entropy= -0.134892225368E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1590287E-02 (-0.1355093E-02) number of electron 1120.0000004 magnetization augmentation part 70.0229756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3697 2.2214 0.9439 0.9439 free energy = -0.134892066339E+04 energy without entropy= -0.134892066339E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.8614513E-04 (-0.2624405E-03) number of electron 1120.0000004 magnetization augmentation part 70.0218850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 2.4606 1.0534 1.0534 0.7923 free energy = -0.134892074954E+04 energy without entropy= -0.134892074954E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2705952E-04 (-0.7965792E-04) number of electron 1120.0000004 magnetization augmentation part 70.0218850 magnetization free energy = -0.134892077660E+04 energy without entropy= -0.134892077660E+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 -43.4172 2 -42.8153 3 -43.4172 4 -42.8124 5 -42.9451 6 -42.9748 7 -42.8941 8 -42.8153 9 -42.6682 10 -42.8124 11 -42.9451 12 -42.9183 13 -42.9748 14 -42.8941 15 -42.6682 16 -42.9183 17 -98.1172 18 -98.8748 19 -98.6690 20 -98.0148 21 -98.1172 22 -98.5195 23 -98.8670 24 -98.8748 25 -98.6690 26 -98.0148 27 -98.8179 28 -98.5195 29 -98.8670 30 -98.6316 31 -98.8179 32 -98.6316 33 -77.7026 34 -77.9130 35 -77.9477 36 -77.2378 37 -78.9264 38 -77.7026 39 -78.0969 40 -78.5256 41 -78.3850 42 -78.3292 43 -77.5722 44 -78.3752 45 -78.3780 46 -77.2932 47 -78.5413 48 -77.9405 49 -77.8831 50 -77.9130 51 -78.2171 52 -78.4580 53 -77.9477 54 -78.1757 55 -78.6138 56 -78.3989 57 -78.2644 58 -77.7451 59 -77.2378 60 -77.8283 61 -78.1704 62 -78.7305 63 -78.7521 64 -78.8116 65 -78.8681 66 -78.6220 67 -78.3600 68 -78.1270 69 -78.9264 70 -79.0044 71 -79.4835 72 -78.6737 73 -78.7594 74 -78.7003 75 -77.6491 76 -78.0969 77 -78.5256 78 -78.1989 79 -78.3850 80 -78.3292 81 -77.5722 82 -78.3273 83 -78.3752 84 -78.3780 85 -77.2932 86 -78.3939 87 -78.5413 88 -77.9405 89 -77.8831 90 -78.4736 91 -78.2171 92 -78.4580 93 -78.3538 94 -78.1757 95 -78.6138 96 -78.3199 97 -78.3989 98 -78.2644 99 -77.7451 100 -78.3077 101 -77.8283 102 -78.1704 103 -77.9418 104 -78.7305 105 -78.9141 106 -78.6243 107 -78.7259 108 -78.7521 109 -78.8116 110 -78.8681 111 -78.7605 112 -78.6220 113 -78.3600 114 -78.1270 115 -78.6974 116 -79.0044 117 -79.4835 118 -79.3547 119 -78.6737 120 -78.7594 121 -78.7003 122 -78.8038 123 -77.6491 124 -78.5730 125 -78.1989 126 -78.3273 127 -78.3939 128 -78.4736 129 -78.3538 130 -78.3199 131 -78.3077 132 -77.9418 133 -78.9141 134 -78.6243 135 -78.7259 136 -78.7605 137 -78.6974 138 -79.3547 139 -78.8038 140 -78.5730 141 -42.6713 142 -42.2365 143 -41.8279 144 -42.5186 145 -42.0907 146 -42.0890 147 -41.5122 148 -41.8394 149 -42.2823 150 -43.0118 151 -41.9863 152 -41.9048 153 -41.7757 154 -42.3633 155 -41.7242 156 -41.6377 157 -42.6713 158 -42.6860 159 -43.0716 160 -42.2365 161 -42.4282 162 -42.9790 163 -41.7631 164 -42.2940 165 -42.9928 166 -42.1570 167 -42.0775 168 -41.1521 169 -41.5007 170 -41.5376 171 -41.8279 172 -42.4650 173 -42.5186 174 -42.7882 175 -41.7347 176 -42.8292 177 -42.2880 178 -41.2826 179 -42.0907 180 -42.0890 181 -41.5122 182 -41.8922 183 -41.8394 184 -42.2823 185 -43.0118 186 -42.2330 187 -41.9863 188 -41.9048 189 -41.7757 190 -41.8091 191 -42.3633 192 -41.7242 193 -41.6377 194 -42.1568 195 -42.6860 196 -43.0716 197 -43.0310 198 -42.4282 199 -42.9790 200 -42.7488 201 -41.7631 202 -42.2940 203 -42.9928 204 -42.2774 205 -42.1570 206 -42.0775 207 -41.1521 208 -42.1658 209 -41.5007 210 -42.1305 211 -41.5376 212 -42.2347 213 -42.4650 214 -42.7882 215 -41.7347 216 -42.8292 217 -42.2880 218 -41.2826 219 -41.8922 220 -42.2330 221 -41.8091 222 -42.1568 223 -43.0310 224 -42.7488 225 -42.2774 226 -42.1658 227 -42.1305 228 -42.2347 229 -39.2657 230 -38.5749 231 -38.7835 232 -38.6569 233 -38.7718 234 -39.2657 235 -39.0491 236 -38.5749 237 -38.8483 238 -38.7835 239 -38.6569 240 -38.7718 241 -38.9218 242 -39.0491 243 -38.8483 244 -38.9218 245 -96.6862 246 -96.4237 247 -97.0561 248 -96.9338 249 -96.6807 250 -96.6862 251 -97.4197 252 -96.4237 253 -97.1346 254 -97.0561 255 -96.9338 256 -96.6807 257 -96.2901 258 -97.4197 259 -97.1346 260 -96.2901 E-fermi : -3.5234 XC(G=0): -4.2127 alpha+bet : -3.4415 Fermi energy: -3.5233608387 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9740 2.00000 2 -31.9740 2.00000 3 -31.7684 2.00000 4 -31.7684 2.00000 5 -31.6499 2.00000 6 -31.6499 2.00000 7 -31.5843 2.00000 8 -31.5843 2.00000 9 -31.5119 2.00000 10 -31.5119 2.00000 11 -31.4966 2.00000 12 -31.4966 2.00000 13 -31.3844 2.00000 14 -31.3844 2.00000 15 -31.3031 2.00000 16 -31.3031 2.00000 17 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-0.055150 0.090552 4.36522 22.37627 17.95044 0.022777 0.115093 0.024253 -0.54371 24.50115 14.84388 0.037820 -0.017189 0.049175 7.61249 1.04497 17.49441 0.072088 0.015288 -0.044345 5.60085 5.26826 17.21662 -0.015684 -0.027367 0.054619 7.64305 13.01806 10.52325 0.024706 -0.025966 0.010763 6.10297 12.96865 10.78914 0.005042 0.100752 0.025098 1.76109 11.39686 11.48670 -0.063799 0.163445 -0.004694 1.04168 11.92628 12.76424 0.191574 -0.077765 0.080159 6.96244 7.37047 11.45192 -0.029057 -0.054067 -0.021799 0.63310 18.07504 14.04545 -0.015162 0.014337 0.020346 6.89257 0.16316 20.37973 -0.072545 0.003595 -0.043502 7.74712 8.62981 11.96469 -0.009378 -0.055833 -0.027557 -0.23628 16.81163 13.66203 0.033566 0.005464 0.001289 7.60617 1.24523 21.33179 0.003082 0.037025 -0.005353 2.64304 7.87454 16.37450 -0.010346 -0.002030 0.057030 4.99228 17.64047 9.04425 0.056534 -0.157877 0.014722 2.55392 5.63418 19.43391 0.078632 -0.109962 0.174601 1.40059 8.05590 17.28076 -0.032284 0.000457 0.007241 6.36965 17.32931 8.41118 0.061525 0.032525 -0.009501 1.46814 5.44375 20.49121 0.084116 -0.078559 0.173455 8.69760 0.28511 10.52325 0.024706 -0.025966 0.010763 7.74184 10.47015 13.81684 -0.007863 -0.011211 0.006142 -0.44037 15.03674 11.82600 -0.054364 0.067381 -0.142734 7.15753 0.23570 10.78914 0.005042 0.100752 0.025098 6.25418 10.83245 13.52138 -0.015918 -0.022089 -0.017917 0.89323 14.33946 12.25313 -0.042228 -0.104671 -0.052793 1.08664 8.44498 11.85209 -0.044817 -0.075327 -0.008793 6.57107 17.14821 13.78287 -0.000378 -0.070506 0.084883 0.72266 1.08056 21.26741 -0.081910 0.086672 0.110618 1.27619 8.30184 13.38962 -0.000025 -0.000295 -0.040765 6.16464 17.05833 12.28547 0.051345 0.043010 0.041799 0.51704 2.60993 20.72580 0.229117 -0.045356 0.210358 2.59160 8.20029 8.91278 -0.097049 -0.009006 0.027251 3.80873 7.25349 8.69067 -0.013937 -0.036816 -0.077427 0.70653 24.12982 11.48670 -0.063799 0.163445 -0.004694 5.68846 14.18477 13.97314 0.008922 0.029811 -0.002281 -0.01287 24.65923 12.76424 0.191574 -0.077765 0.080159 6.42350 12.99560 13.26073 -0.001311 -0.003846 0.073496 5.17794 19.05822 18.38760 -0.019161 0.173656 0.079565 -0.07689 21.68875 19.73364 0.150819 -0.015247 -0.056983 4.83675 20.57253 18.67667 -0.015924 -0.079047 -0.050654 0.29699 20.09116 19.90486 0.156366 -0.147147 0.232033 5.90788 20.10343 11.45192 -0.029057 -0.054067 -0.021799 1.68766 5.34209 14.04545 -0.015162 0.014337 0.020346 5.83801 12.89611 20.37973 -0.072545 0.003595 -0.043502 0.51159 14.94172 17.78616 0.017823 0.081669 0.013938 6.69256 21.36277 11.96469 -0.009378 -0.055833 -0.027557 0.81828 4.07867 13.66203 0.033566 0.005464 0.001289 6.55161 13.97819 21.33179 0.003082 0.037025 -0.005353 -0.32417 14.35368 16.56104 0.032080 -0.008735 -0.009388 1.58848 20.60750 16.37450 -0.010346 -0.002030 0.057030 6.04684 4.90751 9.04425 0.056534 -0.157877 0.014722 1.49937 18.36714 19.43391 0.078632 -0.109962 0.174601 4.80520 10.26030 18.43832 0.025073 -0.069546 -0.043738 0.34603 20.78886 17.28076 -0.032284 0.000457 0.007241 7.42421 4.59635 8.41118 0.061525 0.032525 -0.009501 0.41358 18.17670 20.49121 0.084116 -0.078559 0.173455 6.26571 9.73591 18.46692 -0.031686 -0.033894 -0.039767 6.68728 23.20311 13.81684 -0.007863 -0.011211 0.006142 0.61419 2.30379 11.82600 -0.054364 0.067381 -0.142734 -0.29322 12.19932 15.19139 -0.037732 -0.028894 -0.043331 5.19962 23.56540 13.52138 -0.015918 -0.022089 -0.017917 1.94779 1.60650 12.25313 -0.042228 -0.104671 -0.052793 1.21488 12.46093 14.82681 0.031799 0.002476 0.005640 0.03208 21.17794 11.85209 -0.044817 -0.075327 -0.008793 7.62562 4.41525 13.78287 -0.000378 -0.070506 0.084883 -0.33190 13.81351 21.26741 -0.081910 0.086672 0.110618 6.48955 14.49489 16.81388 -0.029517 -0.080586 -0.013598 0.22163 21.03479 13.38962 -0.000025 -0.000295 -0.040765 7.21920 4.32537 12.28547 0.051345 0.043010 0.041799 -0.53752 15.34289 20.72580 0.229117 -0.045356 0.210358 6.12149 12.98806 17.09363 0.012052 0.068850 -0.062586 1.53704 20.93325 8.91278 -0.097049 -0.009006 0.027251 4.97606 17.36767 16.58612 0.036823 0.003856 0.042057 2.75417 19.98644 8.69067 -0.013937 -0.036816 -0.077427 3.58962 18.03382 16.99287 0.002073 0.039293 0.019141 6.74302 1.45181 13.97314 0.008922 0.029811 -0.002281 7.47806 0.26264 13.26073 -0.001311 -0.003846 0.073496 6.23249 6.32527 18.38760 -0.019161 0.173656 0.079565 0.97767 8.95580 19.73364 0.150819 -0.015247 -0.056983 5.89131 7.83957 18.67667 -0.015924 -0.079047 -0.050654 1.35155 7.35821 19.90486 0.156366 -0.147147 0.232033 1.56615 2.20877 17.78616 0.017823 0.081669 0.013938 0.73039 1.62073 16.56104 0.032080 -0.008735 -0.009388 3.75065 22.99326 18.43832 0.025073 -0.069546 -0.043738 5.21116 22.46887 18.46692 -0.031686 -0.033894 -0.039767 -1.34778 24.93228 15.19139 -0.037732 -0.028894 -0.043331 0.16032 25.19388 14.82681 0.031799 0.002476 0.005640 7.54411 1.76194 16.81388 -0.029517 -0.080586 -0.013598 7.17604 0.25510 17.09363 0.012052 0.068850 -0.062586 6.03062 4.63472 16.58612 0.036823 0.003856 0.042057 4.64418 5.30087 16.99287 0.002073 0.039293 0.019141 8.78783 7.95490 9.28624 0.011512 0.055222 -0.099339 4.65761 9.95868 10.29998 0.017469 -0.035414 -0.010496 5.69438 6.64414 14.23449 0.032059 0.016946 -0.036955 1.89953 18.99818 11.26375 -0.069759 0.000582 0.032052 5.76517 2.62128 18.91187 -0.057378 0.094648 0.035699 7.73327 20.68786 9.28624 0.011512 0.055222 -0.099339 -0.84299 17.40208 16.71882 -0.103547 -0.017254 -0.003504 3.60305 22.69163 10.29998 0.017469 -0.035414 -0.010496 2.67261 15.65180 15.29448 0.024188 0.013565 -0.013022 4.63982 19.37709 14.23449 0.032059 0.016946 -0.036955 2.95409 6.26522 11.26375 -0.069759 0.000582 0.032052 4.71061 15.35424 18.91187 -0.057378 0.094648 0.035699 1.73584 12.73272 18.94790 -0.002322 -0.013711 -0.009415 0.21157 4.66913 16.71882 -0.103547 -0.017254 -0.003504 3.72717 2.91885 15.29448 0.024188 0.013565 -0.013022 0.68128 25.46567 18.94790 -0.002322 -0.013711 -0.009415 1.56411 9.65878 10.30291 0.020365 -0.039180 0.026510 7.60741 10.48014 11.12793 0.060139 -0.011032 0.018603 2.90234 5.92222 15.55802 0.029915 0.060747 -0.034067 4.73113 19.74612 9.79088 0.018314 -0.059577 0.011908 2.84978 3.57064 18.36755 -0.020472 -0.037165 -0.123063 0.50955 22.39174 10.30291 0.020365 -0.039180 0.026510 5.91642 15.97665 15.40974 0.007102 -0.017325 0.030753 6.55286 23.21309 11.12793 0.060139 -0.011032 0.018603 -0.32847 14.89658 14.56832 0.023975 0.013658 -0.034218 1.84778 18.65518 15.55802 0.029915 0.060747 -0.034067 5.78569 7.01317 9.79088 0.018314 -0.059577 0.011908 1.79522 16.30360 18.36755 -0.020472 -0.037165 -0.123063 4.35379 11.71993 20.01088 -0.031163 -0.054089 -0.016477 6.97098 3.24370 15.40974 0.007102 -0.017325 0.030753 0.72609 2.16363 14.56832 0.023975 0.013658 -0.034218 3.29923 24.45288 20.01088 -0.031163 -0.054089 -0.016477 ----------------------------------------------------------------------------------- total drift: -0.010700 0.103753 -0.090750 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.6966701286 eV energy without entropy= -1369.6966701286 energy(sigma->0) = -1369.69667013 d Force = 0.1143613E+00[ 0.763E-01, 0.152E+00] d Energy = 0.1147920E+00-0.431E-03 d Force = 0.7955963E+02[ 0.805E+02, 0.786E+02] d Ewald = 0.7955703E+02 0.260E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.114792 1 .order -0.114361 -0.152392 -0.076330 (g-gl).g = 0.466E+00 g.g = 0.474E+00 gl.gl = 0.381E+00 g(Force) = 0.474E+00 g(Stress)= 0.000E+00 ortho =-0.107E-02 gamma = 1.22163 trial = 0.32240 opt step = 0.62591 (harmonic = 0.64593) maximal distance =0.04451960 next E = -1369.732959 (d E = -0.15108) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1994500E-01 (-0.3606080E+01) number of electron 1120.0000037 magnetization augmentation part 70.0525708 magnetization free energy = -0.134890080454E+04 energy without entropy= -0.134890080454E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7355751E-01 (-0.8029775E-01) number of electron 1120.0000037 magnetization augmentation part 70.0449272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9245 0.9245 free energy = -0.134897436204E+04 energy without entropy= -0.134897436204E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.3718146E-02 (-0.1897992E-02) number of electron 1120.0000037 magnetization augmentation part 70.0453219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 1.0344 1.9194 free energy = -0.134897064390E+04 energy without entropy= -0.134897064390E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1482751E-02 (-0.1190664E-02) number of electron 1120.0000037 magnetization augmentation part 70.0488386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 2.2400 0.9473 0.9473 free energy = -0.134896916114E+04 energy without entropy= -0.134896916114E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.8347089E-04 (-0.2335664E-03) number of electron 1120.0000037 magnetization augmentation part 70.0479558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 2.4758 1.0553 1.0553 0.7902 free energy = -0.134896924462E+04 energy without entropy= -0.134896924462E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4105290E-04 (-0.7184546E-04) number of electron 1120.0000037 magnetization augmentation part 70.0479558 magnetization free energy = -0.134896928567E+04 energy without entropy= -0.134896928567E+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 -43.4372 2 -42.8139 3 -43.4372 4 -42.8258 5 -42.9842 6 -42.9698 7 -42.8985 8 -42.8139 9 -42.6550 10 -42.8258 11 -42.9842 12 -42.9372 13 -42.9698 14 -42.8985 15 -42.6550 16 -42.9372 17 -98.1118 18 -98.8717 19 -98.6552 20 -97.9994 21 -98.1118 22 -98.5227 23 -98.8695 24 -98.8717 25 -98.6552 26 -97.9994 27 -98.8251 28 -98.5227 29 -98.8695 30 -98.6254 31 -98.8251 32 -98.6254 33 -77.7590 34 -77.9259 35 -77.9668 36 -77.1586 37 -78.9588 38 -77.7590 39 -78.0921 40 -78.5504 41 -78.3713 42 -78.3329 43 -77.5451 44 -78.3864 45 -78.3681 46 -77.3086 47 -78.5265 48 -77.9232 49 -77.8735 50 -77.9259 51 -78.2291 52 -78.4292 53 -77.9668 54 -78.1802 55 -78.6380 56 -78.4059 57 -78.2548 58 -77.7002 59 -77.1586 60 -77.8301 61 -78.1769 62 -78.7277 63 -78.7481 64 -78.8081 65 -78.8747 66 -78.6404 67 -78.3726 68 -78.1441 69 -78.9588 70 -79.0123 71 -79.4587 72 -78.6669 73 -78.7518 74 -78.7275 75 -77.6407 76 -78.0921 77 -78.5504 78 -78.1981 79 -78.3713 80 -78.3329 81 -77.5451 82 -78.3332 83 -78.3864 84 -78.3681 85 -77.3086 86 -78.4065 87 -78.5265 88 -77.9232 89 -77.8735 90 -78.4910 91 -78.2291 92 -78.4292 93 -78.3349 94 -78.1802 95 -78.6380 96 -78.3212 97 -78.4059 98 -78.2548 99 -77.7002 100 -78.3069 101 -77.8301 102 -78.1769 103 -77.9392 104 -78.7277 105 -78.9208 106 -78.6051 107 -78.7162 108 -78.7481 109 -78.8081 110 -78.8747 111 -78.7261 112 -78.6404 113 -78.3726 114 -78.1441 115 -78.7189 116 -79.0123 117 -79.4587 118 -79.3532 119 -78.6669 120 -78.7518 121 -78.7275 122 -78.7651 123 -77.6407 124 -78.5541 125 -78.1981 126 -78.3332 127 -78.4065 128 -78.4910 129 -78.3349 130 -78.3212 131 -78.3069 132 -77.9392 133 -78.9208 134 -78.6051 135 -78.7162 136 -78.7261 137 -78.7189 138 -79.3532 139 -78.7651 140 -78.5541 141 -42.7068 142 -42.3167 143 -41.8571 144 -42.4802 145 -42.1123 146 -42.0820 147 -41.5381 148 -41.8146 149 -42.2818 150 -42.9672 151 -42.0019 152 -41.9378 153 -41.8023 154 -42.3910 155 -41.7479 156 -41.6272 157 -42.7068 158 -42.6778 159 -43.0348 160 -42.3167 161 -42.4411 162 -43.0202 163 -41.7620 164 -42.2961 165 -43.0709 166 -42.1592 167 -42.0551 168 -41.1845 169 -41.5114 170 -41.5171 171 -41.8571 172 -42.4740 173 -42.4802 174 -42.7849 175 -41.7421 176 -42.8610 177 -42.2775 178 -41.2139 179 -42.1123 180 -42.0820 181 -41.5381 182 -41.8416 183 -41.8146 184 -42.2818 185 -42.9672 186 -42.1734 187 -42.0019 188 -41.9378 189 -41.8023 190 -41.8423 191 -42.3910 192 -41.7479 193 -41.6272 194 -42.2033 195 -42.6778 196 -43.0348 197 -43.0332 198 -42.4411 199 -43.0202 200 -42.7287 201 -41.7620 202 -42.2961 203 -43.0709 204 -42.2314 205 -42.1592 206 -42.0551 207 -41.1845 208 -42.1392 209 -41.5114 210 -42.1008 211 -41.5171 212 -42.1889 213 -42.4740 214 -42.7849 215 -41.7421 216 -42.8610 217 -42.2775 218 -41.2139 219 -41.8416 220 -42.1734 221 -41.8423 222 -42.2033 223 -43.0332 224 -42.7287 225 -42.2314 226 -42.1392 227 -42.1008 228 -42.1889 229 -39.2671 230 -38.5671 231 -38.7894 232 -38.6707 233 -38.7663 234 -39.2671 235 -39.0323 236 -38.5671 237 -38.8373 238 -38.7894 239 -38.6707 240 -38.7663 241 -38.9212 242 -39.0323 243 -38.8373 244 -38.9212 245 -96.6608 246 -96.4203 247 -97.0620 248 -96.9326 249 -96.6695 250 -96.6608 251 -97.4119 252 -96.4203 253 -97.1203 254 -97.0620 255 -96.9326 256 -96.6695 257 -96.2874 258 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-0.061188 0.019712 6.96573 7.36483 11.44327 -0.081816 -0.066384 -0.062083 0.63683 18.07616 14.04810 -0.045262 0.000111 -0.005626 6.88958 0.16396 20.38360 -0.108590 -0.040924 -0.068742 7.74669 8.62589 11.95930 -0.020101 -0.096016 -0.021339 -0.23034 16.81196 13.66176 0.022057 -0.033189 0.013946 7.60289 1.25259 21.32811 -0.001522 -0.022353 -0.194701 2.64312 7.87381 16.37542 0.009721 -0.023796 0.046520 4.99650 17.63844 9.04391 -0.000114 -0.090496 0.042649 2.54838 5.65255 19.42924 0.060425 -0.139560 0.185875 1.40796 8.06125 17.28886 -0.046931 -0.018727 0.010617 6.37094 17.32970 8.41174 0.124975 0.058625 -0.035014 1.48973 5.41862 20.51211 0.048848 -0.062337 0.123129 8.69431 0.28543 10.52442 0.032455 -0.072343 0.012299 7.74215 10.46896 13.81866 -0.044742 0.008739 0.019622 -0.45124 15.04009 11.82002 0.014804 0.038918 -0.153184 7.15235 0.24124 10.79217 -0.111104 -0.056541 0.040581 6.25405 10.83085 13.52252 -0.023011 -0.023956 -0.034508 0.87551 14.33380 12.25286 0.080871 -0.188042 0.164622 1.08986 8.44492 11.84998 -0.043818 -0.036373 -0.043065 6.57371 17.14704 13.78628 -0.005856 -0.095076 0.112377 0.71327 1.08982 21.26617 -0.080484 -0.053303 0.303511 1.27831 8.30044 13.38731 0.003811 0.018560 -0.027619 6.16327 17.05640 12.28766 0.096818 0.083110 0.096510 0.52475 2.61295 20.72139 0.189525 0.006298 0.193661 2.58932 8.19615 8.91281 -0.121872 0.069972 0.046940 3.80310 7.24823 8.68859 -0.052413 -0.037997 -0.082894 0.70331 24.14518 11.48098 -0.079745 0.073152 -0.065434 5.68743 14.18556 13.97009 0.009976 0.039207 0.007067 0.00005 24.63887 12.78301 0.231119 -0.061188 0.019712 6.42025 12.98993 13.26595 -0.026988 0.008975 0.080740 5.17430 19.05841 18.39905 -0.052960 0.131357 0.015024 -0.07736 21.68083 19.71263 0.216213 0.148976 -0.058393 4.84281 20.58182 18.66311 -0.073096 -0.072513 -0.068999 0.28969 20.08398 19.91756 0.033365 -0.071009 0.222845 5.91117 20.09778 11.44327 -0.081816 -0.066384 -0.062083 1.69138 5.34320 14.04810 -0.045262 0.000111 -0.005626 5.83502 12.89691 20.38360 -0.108590 -0.040924 -0.068742 0.51150 14.94515 17.78683 -0.018294 0.045827 0.000099 6.69213 21.35884 11.95930 -0.020101 -0.096016 -0.021339 0.82422 4.07900 13.66176 0.022057 -0.033189 0.013946 6.54833 13.98555 21.32811 -0.001522 -0.022353 -0.194701 -0.32129 14.35416 16.55713 0.048122 -0.022305 0.103639 1.58856 20.60676 16.37542 0.009721 -0.023796 0.046520 6.05106 4.90548 9.04391 -0.000114 -0.090496 0.042649 1.49382 18.38550 19.42924 0.060425 -0.139560 0.185875 4.80438 10.25621 18.44232 -0.013498 -0.022997 -0.019015 0.35340 20.79421 17.28886 -0.046931 -0.018727 0.010617 7.42550 4.59674 8.41174 0.124975 0.058625 -0.035014 0.43517 18.15158 20.51211 0.048848 -0.062337 0.123129 6.26753 9.74645 18.47200 0.052350 -0.027054 0.010450 6.68760 23.20191 13.81866 -0.044742 0.008739 0.019622 0.60332 2.30713 11.82002 0.014804 0.038918 -0.153184 -0.29400 12.19647 15.18762 -0.052883 -0.017466 -0.039359 5.19950 23.56381 13.52252 -0.023011 -0.023956 -0.034508 1.93007 1.60085 12.25286 0.080871 -0.188042 0.164622 1.21605 12.46317 14.82992 0.014497 -0.016718 0.010102 0.03531 21.17787 11.84998 -0.043818 -0.036373 -0.043065 7.62827 4.41408 13.78628 -0.005856 -0.095076 0.112377 -0.34128 13.82277 21.26617 -0.080484 -0.053303 0.303511 6.49331 14.49536 16.80766 -0.040212 -0.133390 0.012978 0.22375 21.03339 13.38731 0.003811 0.018560 -0.027619 7.21783 4.32344 12.28766 0.096818 0.083110 0.096510 -0.52980 15.34591 20.72139 0.189525 0.006298 0.193661 6.12429 12.98369 17.08646 0.006297 0.102031 -0.076126 1.53476 20.92911 8.91281 -0.121872 0.069972 0.046940 4.98048 17.37210 16.59146 0.013734 0.038752 0.082516 2.74854 19.98118 8.68859 -0.052413 -0.037997 -0.082894 3.59151 18.04015 16.99147 0.097992 0.036969 0.046394 6.74199 1.45260 13.97009 0.009976 0.039207 0.007067 7.47481 0.25697 13.26595 -0.026988 0.008975 0.080740 6.22886 6.32545 18.39905 -0.052960 0.131357 0.015024 0.97720 8.94788 19.71263 0.216213 0.148976 -0.058393 5.89737 7.84887 18.66311 -0.073096 -0.072513 -0.068999 1.34425 7.35102 19.91756 0.033365 -0.071009 0.222845 1.56605 2.21220 17.78683 -0.018294 0.045827 0.000099 0.73327 1.62121 16.55713 0.048122 -0.022305 0.103639 3.74982 22.98917 18.44232 -0.013498 -0.022997 -0.019015 5.21297 22.47940 18.47200 0.052350 -0.027054 0.010450 -1.34856 24.92942 15.18762 -0.052883 -0.017466 -0.039359 0.16149 25.19612 14.82992 0.014497 -0.016718 0.010102 7.54787 1.76240 16.80766 -0.040212 -0.133390 0.012978 7.17885 0.25074 17.08646 0.006297 0.102031 -0.076126 6.03504 4.63915 16.59146 0.013734 0.038752 0.082516 4.64607 5.30720 16.99147 0.097992 0.036969 0.046394 8.78696 7.95524 9.27875 0.019371 0.053579 -0.091340 4.66268 9.95818 10.29527 0.000628 -0.024370 -0.011912 5.69709 6.64496 14.23347 0.029813 0.019586 -0.042271 1.90266 18.99766 11.26975 -0.078068 0.005342 0.020275 5.76275 2.61848 18.91254 -0.049665 0.097559 0.022189 7.73241 20.68819 9.27875 0.019371 0.053579 -0.091340 -0.84620 17.40200 16.71833 -0.103168 -0.025189 -0.002466 3.60813 22.69113 10.29527 0.000628 -0.024370 -0.011912 2.67518 15.65241 15.29758 0.019172 0.013329 -0.018279 4.64253 19.37791 14.23347 0.029813 0.019586 -0.042271 2.95722 6.26471 11.26975 -0.078068 0.005342 0.020275 4.70819 15.35143 18.91254 -0.049665 0.097559 0.022189 1.73668 12.73697 18.95379 -0.008509 -0.009404 -0.017569 0.20836 4.66904 16.71833 -0.103168 -0.025189 -0.002466 3.72974 2.91946 15.29758 0.019172 0.013329 -0.018279 2.79124 0.00401 18.95379 -0.008509 -0.009404 -0.017569 1.56354 9.66266 10.30420 0.027221 -0.051953 0.012974 7.61189 10.47820 11.13334 0.054729 -0.014396 0.014723 2.90840 5.92266 15.56336 0.023121 0.064977 -0.042767 4.72925 19.74750 9.77999 0.019341 -0.063066 0.013527 2.84179 3.57372 18.36609 -0.003192 -0.040209 -0.114148 0.50898 22.39561 10.30420 0.027221 -0.051953 0.012974 5.91815 15.97827 15.41209 0.001588 -0.008083 0.027434 6.55733 23.21115 11.13334 0.054729 -0.014396 0.014723 -0.32858 14.89981 14.56539 0.026220 0.005159 -0.017305 1.85384 18.65562 15.56336 0.023121 0.064977 -0.042767 5.78381 7.01455 9.77999 0.019341 -0.063066 0.013527 1.78723 16.30668 18.36609 -0.003192 -0.040209 -0.114148 4.35107 11.72118 20.00860 -0.034676 -0.062625 -0.006489 6.97270 3.24531 15.41209 0.001588 -0.008083 0.027434 0.72598 2.16686 14.56539 0.026220 0.005159 -0.017305 3.29651 24.45413 20.00860 -0.034676 -0.062625 -0.006489 ----------------------------------------------------------------------------------- total drift: -0.073357 0.025835 0.050521 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.7355147897 eV energy without entropy= -1369.7355147897 energy(sigma->0) = -1369.73551479 d Force = 0.3853705E-01[ 0.522E-02, 0.719E-01] d Energy = 0.3884466E-01-0.308E-03 d Force = 0.7660966E+02[ 0.774E+02, 0.758E+02] d Ewald = 0.7660834E+02 0.132E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3927596E-01 (-0.3175971E+01) number of electron 1120.0000055 magnetization augmentation part 70.0571603 magnetization free energy = -0.134900852058E+04 energy without entropy= -0.134900852058E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.6456952E-01 (-0.7156208E-01) number of electron 1120.0000055 magnetization augmentation part 70.0552983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9624 0.9624 free energy = -0.134907309010E+04 energy without entropy= -0.134907309010E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3549072E-02 (-0.1912175E-02) number of electron 1120.0000055 magnetization augmentation part 70.0545047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 1.0790 1.7477 free energy = -0.134906954103E+04 energy without entropy= -0.134906954103E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1213256E-02 (-0.8606155E-03) number of electron 1120.0000055 magnetization augmentation part 70.0552309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3748 2.1696 0.9774 0.9774 free energy = -0.134906832777E+04 energy without entropy= -0.134906832777E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.9680355E-04 (-0.1707934E-03) number of electron 1120.0000055 magnetization augmentation part 70.0549545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 2.4196 1.0905 1.0905 0.8094 free energy = -0.134906842458E+04 energy without entropy= -0.134906842458E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5328970E-04 (-0.4271920E-04) number of electron 1120.0000055 magnetization augmentation part 70.0549545 magnetization free energy = -0.134906847787E+04 energy without entropy= -0.134906847787E+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 -43.4326 2 -42.8069 3 -43.4326 4 -42.8252 5 -42.9473 6 -42.9544 7 -42.9060 8 -42.8069 9 -42.6578 10 -42.8252 11 -42.9473 12 -42.9360 13 -42.9544 14 -42.9060 15 -42.6578 16 -42.9360 17 -98.1060 18 -98.8617 19 -98.6433 20 -97.9783 21 -98.1060 22 -98.5203 23 -98.8605 24 -98.8617 25 -98.6433 26 -97.9783 27 -98.8290 28 -98.5203 29 -98.8605 30 -98.6260 31 -98.8290 32 -98.6260 33 -77.7000 34 -77.9352 35 -77.9623 36 -77.2013 37 -78.9373 38 -77.7000 39 -78.0919 40 -78.5360 41 -78.3705 42 -78.2782 43 -77.5646 44 -78.3586 45 -78.3394 46 -77.2650 47 -78.5419 48 -77.9562 49 -77.8258 50 -77.9352 51 -78.2187 52 -78.4476 53 -77.9623 54 -78.1765 55 -78.6004 56 -78.3819 57 -78.2600 58 -77.7075 59 -77.2013 60 -77.8340 61 -78.1759 62 -78.7367 63 -78.7356 64 -78.7999 65 -78.8796 66 -78.6499 67 -78.3635 68 -78.1734 69 -78.9373 70 -79.0075 71 -79.4301 72 -78.6605 73 -78.7333 74 -78.7683 75 -77.6321 76 -78.0919 77 -78.5360 78 -78.1670 79 -78.3705 80 -78.2782 81 -77.5646 82 -78.3284 83 -78.3586 84 -78.3394 85 -77.2650 86 -78.3948 87 -78.5419 88 -77.9562 89 -77.8258 90 -78.5031 91 -78.2187 92 -78.4476 93 -78.3534 94 -78.1765 95 -78.6004 96 -78.3086 97 -78.3819 98 -78.2600 99 -77.7075 100 -78.3256 101 -77.8340 102 -78.1759 103 -77.9561 104 -78.7367 105 -78.9192 106 -78.5922 107 -78.6886 108 -78.7356 109 -78.7999 110 -78.8796 111 -78.7044 112 -78.6499 113 -78.3635 114 -78.1734 115 -78.7288 116 -79.0075 117 -79.4301 118 -79.3481 119 -78.6605 120 -78.7333 121 -78.7683 122 -78.7486 123 -77.6321 124 -78.5398 125 -78.1670 126 -78.3284 127 -78.3948 128 -78.5031 129 -78.3534 130 -78.3086 131 -78.3256 132 -77.9561 133 -78.9192 134 -78.5922 135 -78.6886 136 -78.7044 137 -78.7288 138 -79.3481 139 -78.7486 140 -78.5398 141 -42.6852 142 -42.2805 143 -41.8661 144 -42.5200 145 -42.0892 146 -42.1017 147 -41.5138 148 -41.8094 149 -42.2466 150 -43.0232 151 -42.0058 152 -41.9696 153 -41.8626 154 -42.4066 155 -41.7275 156 -41.6029 157 -42.6852 158 -42.6851 159 -43.0247 160 -42.2805 161 -42.4253 162 -42.9116 163 -41.7590 164 -42.2389 165 -43.0218 166 -42.1742 167 -42.0754 168 -41.1819 169 -41.4882 170 -41.5218 171 -41.8661 172 -42.4583 173 -42.5200 174 -42.7893 175 -41.7561 176 -42.7464 177 -42.2776 178 -41.1135 179 -42.0892 180 -42.1017 181 -41.5138 182 -41.7923 183 -41.8094 184 -42.2466 185 -43.0232 186 -42.1560 187 -42.0058 188 -41.9696 189 -41.8626 190 -41.8697 191 -42.4066 192 -41.7275 193 -41.6029 194 -42.2174 195 -42.6851 196 -43.0247 197 -43.0139 198 -42.4253 199 -42.9116 200 -42.7245 201 -41.7590 202 -42.2389 203 -43.0218 204 -42.2335 205 -42.1742 206 -42.0754 207 -41.1819 208 -42.1171 209 -41.4882 210 -42.0977 211 -41.5218 212 -42.1886 213 -42.4583 214 -42.7892 215 -41.7561 216 -42.7464 217 -42.2776 218 -41.1135 219 -41.7923 220 -42.1560 221 -41.8697 222 -42.2174 223 -43.0139 224 -42.7245 225 -42.2335 226 -42.1171 227 -42.0977 228 -42.1886 229 -39.2744 230 -38.5720 231 -38.7848 232 -38.6727 233 -38.7655 234 -39.2744 235 -39.0211 236 -38.5720 237 -38.8349 238 -38.7848 239 -38.6727 240 -38.7655 241 -38.9168 242 -39.0211 243 -38.8349 244 -38.9168 245 -96.6529 246 -96.4081 247 -97.0570 248 -96.9260 249 -96.6699 250 -96.6529 251 -97.4090 252 -96.4081 253 -97.1104 254 -97.0570 255 -96.9260 256 -96.6699 257 -96.2947 258 -97.4090 259 -97.1104 260 -96.2947 E-fermi : -3.5109 XC(G=0): -4.2124 alpha+bet : -3.4415 Fermi energy: -3.5108860338 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9817 2.00000 2 -31.9817 2.00000 3 -31.7405 2.00000 4 -31.7405 2.00000 5 -31.6451 2.00000 6 -31.6451 2.00000 7 -31.5709 2.00000 8 -31.5709 2.00000 9 -31.5132 2.00000 10 -31.5132 2.00000 11 -31.4896 2.00000 12 -31.4896 2.00000 13 -31.3993 2.00000 14 -31.3993 2.00000 15 -31.2992 2.00000 16 -31.2992 2.00000 17 -27.2939 2.00000 18 -27.2939 2.00000 19 -27.2576 2.00000 20 -27.2576 2.00000 21 -27.1874 2.00000 22 -27.1874 2.00000 23 -27.0169 2.00000 24 -27.0169 2.00000 25 -26.9987 2.00000 26 -26.9987 2.00000 27 -26.8505 2.00000 28 -26.8505 2.00000 29 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0.018636 6.09131 12.97788 10.79551 -0.024761 -0.014432 0.026649 1.75365 11.42672 11.47488 -0.094792 0.065264 -0.039721 1.06993 11.88737 12.79942 0.073021 -0.117469 0.128020 6.96703 7.35878 11.43472 -0.051579 -0.048228 -0.028346 0.63917 18.07711 14.05025 0.000414 0.026635 0.041121 6.88502 0.16388 20.38563 -0.050905 0.028233 -0.075157 7.74596 8.62075 11.95430 -0.020234 -0.058803 -0.023334 -0.22485 16.81162 13.66179 0.034483 0.031609 -0.005195 7.60005 1.25847 21.32137 0.003296 0.047531 -0.000981 2.64337 7.87274 16.37706 0.019949 -0.037578 0.042953 5.00010 17.63503 9.04441 -0.083823 0.020145 0.087812 2.54476 5.66567 19.42869 0.077175 -0.196756 0.097218 1.41340 8.06549 17.29599 -0.038365 -0.022864 0.008003 6.37435 17.33112 8.41158 0.039041 0.016199 -0.011430 1.50909 5.39599 20.53226 0.084621 0.040483 0.036743 8.69210 0.28437 10.52565 0.005309 -0.072921 0.018636 7.74160 10.46810 13.82059 -0.000459 -0.015760 -0.009036 -0.46026 15.04367 11.81207 -0.054733 0.076949 -0.127323 7.14586 0.24492 10.79551 -0.024761 -0.014432 0.026649 6.25352 10.82905 13.52285 0.008950 -0.021557 -0.008793 0.86186 14.32549 12.25566 -0.104621 -0.088259 -0.099999 1.09181 8.44419 11.84739 -0.042280 -0.011114 -0.049885 6.57586 17.14428 13.79128 0.000555 -0.033361 -0.021301 0.70377 1.09675 21.27073 -0.045136 0.057979 0.034587 1.28019 8.29958 13.38483 0.026967 0.062353 0.023217 6.16388 17.05628 12.29130 0.027862 -0.014500 -0.007032 0.53485 2.61565 20.72119 0.195574 -0.098539 0.066536 2.58512 8.19390 8.91371 -0.098040 0.019530 0.032268 3.79731 7.24303 8.68529 0.000240 -0.031467 -0.079058 0.69909 24.15967 11.47488 -0.094792 0.065264 -0.039721 5.68673 14.18696 13.96762 0.001179 -0.006449 -0.036350 0.01537 24.62033 12.79942 0.073021 -0.117469 0.128020 6.41697 12.98524 13.27191 0.007264 -0.017059 0.077388 5.17021 19.06099 18.40912 -0.070405 0.060853 -0.042422 -0.07377 21.67682 19.69359 0.045461 -0.166287 -0.018872 4.84665 20.58843 18.65025 -0.128964 -0.029521 -0.085464 0.28406 20.07652 19.93253 -0.153164 0.007144 0.178488 5.91247 20.09173 11.43472 -0.051579 -0.048228 -0.028346 1.69373 5.34416 14.05025 0.000414 0.026635 0.041121 5.83046 12.89684 20.38563 -0.050905 0.028233 -0.075157 0.51108 14.94893 17.78740 -0.067365 -0.015071 -0.017480 6.69140 21.35371 11.95430 -0.020234 -0.058803 -0.023334 0.82971 4.07867 13.66179 0.034483 0.031609 -0.005195 6.54549 13.99142 21.32137 0.003296 0.047531 -0.000981 -0.31795 14.35416 16.55570 0.037475 -0.027370 0.110275 1.58881 20.60569 16.37706 0.019949 -0.037578 0.042953 6.05466 4.90207 9.04441 -0.083823 0.020145 0.087812 1.49020 18.39863 19.42869 0.077175 -0.196756 0.097218 4.80342 10.25229 18.44539 -0.053420 0.024126 0.002572 0.35884 20.79844 17.29599 -0.038365 -0.022864 0.008003 7.42891 4.59816 8.41158 0.039041 0.016199 -0.011430 0.45453 18.12895 20.53226 0.084621 0.040483 0.036743 6.27005 9.75495 18.47653 0.061642 -0.029580 0.015529 6.68704 23.20105 13.82059 -0.000459 -0.015760 -0.009036 0.59430 2.31071 11.81207 -0.054733 0.076949 -0.127323 -0.29566 12.19370 15.18366 -0.005456 -0.037297 -0.058393 5.19896 23.56200 13.52285 0.008950 -0.021557 -0.008793 1.91642 1.59254 12.25566 -0.104621 -0.088259 -0.099999 1.21732 12.46477 14.83278 0.008783 -0.012379 0.017560 0.03725 21.17714 11.84739 -0.042280 -0.011114 -0.049885 7.63042 4.41132 13.79128 0.000555 -0.033361 -0.021301 -0.35079 13.82971 21.27073 -0.045136 0.057979 0.034587 6.49578 14.49329 16.80258 -0.042594 -0.088171 -0.023441 0.22563 21.03254 13.38483 0.026967 0.062353 0.023217 7.21844 4.32333 12.29130 0.027862 -0.014500 -0.007032 -0.51971 15.34861 20.72119 0.195574 -0.098539 0.066536 6.12680 12.98184 17.07892 0.008864 0.121047 -0.066716 1.53056 20.92686 8.91371 -0.098040 0.019530 0.032268 4.98452 17.37661 16.59755 0.007677 0.028907 0.071312 2.74276 19.97598 8.68529 0.000240 -0.031467 -0.079058 3.59494 18.04625 16.99113 0.045809 0.030808 0.026545 6.74129 1.45401 13.96762 0.001179 -0.006449 -0.036350 7.47153 0.25229 13.27191 0.007264 -0.017059 0.077388 6.22477 6.32804 18.40912 -0.070405 0.060853 -0.042422 0.98079 8.94386 19.69359 0.045461 -0.166287 -0.018872 5.90120 7.85547 18.65025 -0.128964 -0.029521 -0.085464 1.33862 7.34356 19.93253 -0.153164 0.007144 0.178488 1.56564 2.21598 17.78740 -0.067365 -0.015071 -0.017480 0.73661 1.62120 16.55570 0.037475 -0.027370 0.110275 3.74886 22.98524 18.44539 -0.053420 0.024126 0.002572 5.21549 22.48790 18.47653 0.061642 -0.029580 0.015529 -1.35021 24.92666 15.18366 -0.005456 -0.037297 -0.058393 0.16276 25.19773 14.83278 0.008783 -0.012379 0.017560 7.55034 1.76033 16.80258 -0.042594 -0.088171 -0.023441 7.18136 0.24888 17.07892 0.008864 0.121047 -0.066716 6.03907 4.64365 16.59755 0.007677 0.028907 0.071312 4.64950 5.31329 16.99113 0.045809 0.030808 0.026545 8.78659 7.95651 9.27066 0.025310 0.053475 -0.082086 4.66703 9.95730 10.29102 -0.001460 -0.030325 0.000828 5.69996 6.64602 14.23182 0.032299 0.017792 -0.041348 1.90389 18.99732 11.27525 -0.077043 0.004497 0.002022 5.75977 2.61788 18.91352 -0.041503 0.105234 0.014496 7.73203 20.68947 9.27066 0.025310 0.053475 -0.082086 -0.85086 17.40146 16.71787 -0.093202 -0.023452 -0.007398 3.61247 22.69026 10.29102 -0.001460 -0.030325 0.000828 2.67773 15.65318 15.29990 0.012839 0.017811 -0.020292 4.64540 19.37898 14.23182 0.032299 0.017792 -0.041348 2.95845 6.26437 11.27525 -0.077043 0.004497 0.002022 4.70521 15.35084 18.91352 -0.041503 0.105234 0.014496 1.73724 12.74043 18.95850 -0.013684 -0.014593 -0.030701 0.20370 4.66851 16.71787 -0.093202 -0.023452 -0.007398 3.73229 2.92022 15.29990 0.012839 0.017811 -0.020292 2.79180 0.00747 18.95850 -0.013684 -0.014593 -0.030701 1.56357 9.66501 10.30555 0.034602 -0.054520 -0.001604 7.61673 10.47627 11.13824 0.046242 -0.014033 0.002915 2.91401 5.92424 15.56714 0.017461 0.067230 -0.042217 4.72801 19.74751 9.77094 0.023551 -0.058774 0.022505 2.83489 3.57561 18.36273 0.006937 -0.042616 -0.100547 0.50901 22.39796 10.30555 0.034602 -0.054520 -0.001604 5.91965 15.97950 15.41461 -0.001910 -0.000969 0.016356 6.56217 23.20923 11.13824 0.046242 -0.014033 0.002915 -0.32819 14.90267 14.56256 0.032889 0.000336 -0.012403 1.85945 18.65720 15.56714 0.017461 0.067230 -0.042217 5.78256 7.01456 9.77094 0.023551 -0.058774 0.022505 1.78033 16.30856 18.36273 0.006937 -0.042616 -0.100547 4.34810 11.72109 20.00653 -0.019263 -0.054293 0.010251 6.97421 3.24654 15.41461 -0.001910 -0.000969 0.016356 0.72637 2.16971 14.56256 0.032889 0.000336 -0.012403 3.29354 24.45405 20.00653 -0.019263 -0.054293 0.010251 ----------------------------------------------------------------------------------- total drift: 0.020146 0.185290 0.146939 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.8285275977 eV energy without entropy= -1369.8285275977 energy(sigma->0) = -1369.82852760 d Force = 0.9261442E-01[ 0.515E-01, 0.134E+00] d Energy = 0.9301281E-01-0.398E-03 d Force = 0.3816474E+02[ 0.388E+02, 0.375E+02] d Ewald = 0.3816531E+02-0.568E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.093013 1 .order -0.092614 -0.133777 -0.051452 (g-gl).g = 0.321E+00 g.g = 0.338E+00 gl.gl = 0.474E+00 g(Force) = 0.338E+00 g(Stress)= 0.000E+00 ortho = 0.172E-01 gamma = 0.67731 trial = 0.38310 opt step = 0.62253 (harmonic = 0.62253) maximal distance =0.03274183 next E = -1369.844207 (d E = -0.10869) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2688346E-02 (-0.1240528E+01) number of electron 1120.0000072 magnetization augmentation part 70.0591292 magnetization free energy = -0.134906573623E+04 energy without entropy= -0.134906573623E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2520233E-01 (-0.2794887E-01) number of electron 1120.0000072 magnetization augmentation part 70.0573432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 0.9570 free energy = -0.134909093856E+04 energy without entropy= -0.134909093856E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.1381176E-02 (-0.7521059E-03) number of electron 1120.0000072 magnetization augmentation part 70.0578379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 1.0805 1.7557 free energy = -0.134908955738E+04 energy without entropy= -0.134908955738E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4779665E-03 (-0.3376334E-03) number of electron 1120.0000072 magnetization augmentation part 70.0583378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 2.1925 0.9773 0.9773 free energy = -0.134908907942E+04 energy without entropy= -0.134908907942E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5655704E-04 (-0.7074780E-04) number of electron 1120.0000072 magnetization augmentation part 70.0583378 magnetization free energy = -0.134908913597E+04 energy without entropy= -0.134908913597E+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 -43.4272 2 -42.8012 3 -43.4272 4 -42.8238 5 -42.9197 6 -42.9437 7 -42.9100 8 -42.8012 9 -42.6607 10 -42.8238 11 -42.9197 12 -42.9339 13 -42.9437 14 -42.9100 15 -42.6607 16 -42.9339 17 -98.1000 18 -98.8543 19 -98.6327 20 -97.9665 21 -98.1000 22 -98.5182 23 -98.8522 24 -98.8543 25 -98.6327 26 -97.9665 27 -98.8302 28 -98.5182 29 -98.8522 30 -98.6259 31 -98.8302 32 -98.6259 33 -77.6625 34 -77.9383 35 -77.9594 36 -77.2259 37 -78.9204 38 -77.6625 39 -78.0909 40 -78.5287 41 -78.3694 42 -78.2423 43 -77.5756 44 -78.3421 45 -78.3183 46 -77.2421 47 -78.5482 48 -77.9747 49 -77.7968 50 -77.9383 51 -78.2118 52 -78.4574 53 -77.9594 54 -78.1750 55 -78.5712 56 -78.3663 57 -78.2596 58 -77.7146 59 -77.2259 60 -77.8358 61 -78.1724 62 -78.7415 63 -78.7280 64 -78.7948 65 -78.8853 66 -78.6533 67 -78.3546 68 -78.1929 69 -78.9204 70 -79.0029 71 -79.4081 72 -78.6570 73 -78.7205 74 -78.7899 75 -77.6265 76 -78.0909 77 -78.5287 78 -78.1455 79 -78.3694 80 -78.2423 81 -77.5756 82 -78.3226 83 -78.3421 84 -78.3183 85 -77.2421 86 -78.3848 87 -78.5482 88 -77.9747 89 -77.7968 90 -78.5107 91 -78.2118 92 -78.4574 93 -78.3657 94 -78.1750 95 -78.5712 96 -78.3018 97 -78.3663 98 -78.2596 99 -77.7146 100 -78.3378 101 -77.8358 102 -78.1724 103 -77.9649 104 -78.7415 105 -78.9165 106 -78.5820 107 -78.6645 108 -78.7280 109 -78.7948 110 -78.8853 111 -78.6923 112 -78.6533 113 -78.3546 114 -78.1929 115 -78.7360 116 -79.0029 117 -79.4081 118 -79.3440 119 -78.6570 120 -78.7205 121 -78.7899 122 -78.7407 123 -77.6265 124 -78.5301 125 -78.1455 126 -78.3226 127 -78.3848 128 -78.5107 129 -78.3657 130 -78.3018 131 -78.3378 132 -77.9649 133 -78.9165 134 -78.5820 135 -78.6645 136 -78.6923 137 -78.7360 138 -79.3440 139 -78.7407 140 -78.5301 141 -42.6675 142 -42.2531 143 -41.8696 144 -42.5403 145 -42.0734 146 -42.1139 147 -41.4989 148 -41.8051 149 -42.2236 150 -43.0605 151 -42.0066 152 -41.9866 153 -41.9000 154 -42.4148 155 -41.7110 156 -41.5799 157 -42.6675 158 -42.6884 159 -43.0164 160 -42.2531 161 -42.4140 162 -42.8413 163 -41.7574 164 -42.2016 165 -42.9919 166 -42.1837 167 -42.0868 168 -41.1811 169 -41.4742 170 -41.5251 171 -41.8696 172 -42.4467 173 -42.5403 174 -42.7898 175 -41.7635 176 -42.6696 177 -42.2748 178 -41.0522 179 -42.0734 180 -42.1139 181 -41.4989 182 -41.7628 183 -41.8051 184 -42.2236 185 -43.0605 186 -42.1461 187 -42.0066 188 -41.9866 189 -41.9000 190 -41.8856 191 -42.4148 192 -41.7110 193 -41.5799 194 -42.2246 195 -42.6884 196 -43.0164 197 -43.0010 198 -42.4140 199 -42.8413 200 -42.7214 201 -41.7574 202 -42.2016 203 -42.9919 204 -42.2358 205 -42.1837 206 -42.0868 207 -41.1811 208 -42.1038 209 -41.4742 210 -42.0950 211 -41.5251 212 -42.1873 213 -42.4467 214 -42.7898 215 -41.7635 216 -42.6696 217 -42.2748 218 -41.0522 219 -41.7628 220 -42.1461 221 -41.8856 222 -42.2246 223 -43.0010 224 -42.7214 225 -42.2358 226 -42.1038 227 -42.0950 228 -42.1873 229 -39.2793 230 -38.5755 231 -38.7803 232 -38.6727 233 -38.7659 234 -39.2793 235 -39.0143 236 -38.5755 237 -38.8338 238 -38.7803 239 -38.6727 240 -38.7659 241 -38.9145 242 -39.0143 243 -38.8338 244 -38.9145 245 -96.6486 246 -96.3996 247 -97.0535 248 -96.9208 249 -96.6713 250 -96.6486 251 -97.4066 252 -96.3996 253 -97.1040 254 -97.0535 255 -96.9208 256 -96.6713 257 -96.2992 258 -97.4066 259 -97.1040 260 -96.2992 E-fermi : -3.5084 XC(G=0): -4.2145 alpha+bet : -3.4415 Fermi energy: -3.5084239944 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9863 2.00000 2 -31.9863 2.00000 3 -31.7337 2.00000 4 -31.7337 2.00000 5 -31.6429 2.00000 6 -31.6429 2.00000 7 -31.5698 2.00000 8 -31.5698 2.00000 9 -31.5087 2.00000 10 -31.5087 2.00000 11 -31.4897 2.00000 12 -31.4897 2.00000 13 -31.3990 2.00000 14 -31.3990 2.00000 15 -31.3024 2.00000 16 -31.3024 2.00000 17 -27.2932 2.00000 18 -27.2932 2.00000 19 -27.2564 2.00000 20 -27.2564 2.00000 21 -27.1865 2.00000 22 -27.1865 2.00000 23 -27.0066 2.00000 24 -27.0066 2.00000 25 -26.9988 2.00000 26 -26.9988 2.00000 27 -26.8479 2.00000 28 -26.8479 2.00000 29 -26.4721 2.00000 30 -26.4721 2.00000 31 -26.3552 2.00000 32 -26.3552 2.00000 33 -24.0481 2.00000 34 -24.0481 2.00000 35 -24.0118 2.00000 36 -24.0118 2.00000 37 -23.7380 2.00000 38 -23.7380 2.00000 39 -23.6231 2.00000 40 -23.6227 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10.82792 13.52306 0.028871 -0.019176 0.006602 0.85332 14.32030 12.25742 -0.214583 -0.023573 -0.261237 1.09303 8.44373 11.84577 -0.041290 0.004926 -0.053518 6.57720 17.14255 13.79440 0.004754 0.004875 -0.104009 0.69782 1.10109 21.27357 -0.021345 0.122375 -0.132236 1.28137 8.29905 13.38328 0.041813 0.090188 0.055099 6.16427 17.05621 12.29358 -0.016460 -0.075578 -0.072266 0.54116 2.61734 20.72107 0.197891 -0.161110 -0.012142 2.58249 8.19250 8.91427 -0.082789 -0.010164 0.023319 3.79370 7.23977 8.68322 0.034344 -0.026976 -0.076049 0.69645 24.16873 11.47107 -0.105195 0.063980 -0.017974 5.68629 14.18784 13.96607 -0.003945 -0.034168 -0.063341 0.02495 24.60874 12.80968 -0.008341 -0.151543 0.183426 6.41492 12.98232 13.27563 0.026863 -0.031668 0.075696 5.16766 19.06261 18.41541 -0.081606 0.018687 -0.076994 -0.07152 21.67431 19.68169 -0.067466 -0.366077 0.017206 4.84904 20.59256 18.64221 -0.159624 -0.006388 -0.094714 0.28054 20.07186 19.94189 -0.262625 0.052639 0.150868 5.91328 20.08795 11.42937 -0.030786 -0.035488 -0.004595 1.69520 5.34476 14.05160 0.028656 0.043643 0.070324 5.82761 12.89679 20.38691 -0.015750 0.071406 -0.079466 0.51082 14.95129 17.78776 -0.097179 -0.052219 -0.028288 6.69094 21.35050 11.95117 -0.020060 -0.036334 -0.024271 0.83314 4.07846 13.66181 0.042325 0.073364 -0.017016 6.54372 13.99510 21.31716 0.007268 0.093320 0.120996 -0.31586 14.35416 16.55481 0.031445 -0.029776 0.115304 1.58896 20.60502 16.37809 0.026494 -0.045451 0.040938 6.05691 4.89994 9.04473 -0.136547 0.090545 0.117116 1.48794 18.40683 19.42834 0.086746 -0.231169 0.045038 4.80283 10.24984 18.44730 -0.076774 0.052103 0.015034 0.36224 20.80108 17.30045 -0.034113 -0.025110 0.006804 7.43105 4.59905 8.41147 -0.013642 -0.009263 0.003233 0.46663 18.11480 20.54486 0.125138 0.132868 -0.031798 6.27163 9.76026 18.47936 0.066112 -0.031255 0.017686 6.68669 23.20051 13.82179 0.027651 -0.030376 -0.026656 0.58866 2.31295 11.80711 -0.097228 0.101295 -0.111053 -0.29669 12.19198 15.18119 0.024919 -0.049241 -0.070310 5.19863 23.56087 13.52306 0.028871 -0.019176 0.006602 1.90788 1.58734 12.25742 -0.214583 -0.023573 -0.261237 1.21811 12.46577 14.83456 0.004999 -0.009142 0.022402 0.03847 21.17669 11.84577 -0.041290 0.004926 -0.053518 7.63176 4.40960 13.79440 0.004754 0.004875 -0.104009 -0.35674 13.83404 21.27357 -0.021345 0.122375 -0.132236 6.49732 14.49199 16.79941 -0.043906 -0.059008 -0.045833 0.22681 21.03200 13.38328 0.041813 0.090188 0.055099 7.21883 4.32326 12.29358 -0.016460 -0.075578 -0.072266 -0.51340 15.35029 20.72107 0.197891 -0.161110 -0.012142 6.12837 12.98068 17.07420 0.011268 0.134509 -0.059922 1.52794 20.92545 8.91427 -0.082789 -0.010164 0.023319 4.98704 17.37942 16.60136 0.004222 0.024607 0.065353 2.73914 19.97273 8.68322 0.034344 -0.026976 -0.076049 3.59709 18.05006 16.99092 0.017778 0.028782 0.015154 6.74085 1.45488 13.96607 -0.003945 -0.034168 -0.063341 7.46948 0.24936 13.27563 0.026863 -0.031668 0.075696 6.22222 6.32966 18.41541 -0.081606 0.018687 -0.076994 0.98304 8.94135 19.68169 -0.067466 -0.366077 0.017206 5.90360 7.85960 18.64221 -0.159624 -0.006388 -0.094714 1.33510 7.33890 19.94189 -0.262625 0.052639 0.150868 1.56537 2.21834 17.78776 -0.097179 -0.052219 -0.028288 0.73870 1.62120 16.55481 0.031445 -0.029776 0.115304 3.74827 22.98279 18.44730 -0.076774 0.052103 0.015034 5.21707 22.49322 18.47936 0.066112 -0.031255 0.017686 -1.35125 24.92493 15.18119 0.024919 -0.049241 -0.070310 0.16355 25.19873 14.83456 0.004999 -0.009142 0.022402 7.55188 1.75904 16.79941 -0.043906 -0.059008 -0.045833 7.18293 0.24773 17.07420 0.011268 0.134509 -0.059922 6.04159 4.64647 16.60136 0.004222 0.024607 0.065353 4.65165 5.31710 16.99092 0.017778 0.028782 0.015154 8.78635 7.95731 9.26560 0.025525 0.057663 -0.070561 4.66975 9.95676 10.28837 -0.000470 -0.029801 0.004778 5.70175 6.64669 14.23079 0.033480 0.017277 -0.041144 1.90467 18.99711 11.27869 -0.076141 0.000806 -0.008180 5.75790 2.61751 18.91414 -0.035813 0.109482 0.010163 7.73179 20.69027 9.26560 0.025525 0.057663 -0.070561 -0.85376 17.40112 16.71757 -0.092129 -0.021462 -0.012152 3.61519 22.68971 10.28837 -0.000470 -0.029801 0.004778 2.67932 15.65366 15.30135 0.010005 0.022119 -0.024821 4.64719 19.37964 14.23079 0.033480 0.017277 -0.041144 2.95922 6.26416 11.27869 -0.076141 0.000806 -0.008180 4.70334 15.35046 18.91414 -0.035813 0.109482 0.010163 1.73760 12.74259 18.96144 -0.018099 -0.017207 -0.037312 0.20079 4.66817 16.71757 -0.092129 -0.021462 -0.012152 3.73388 2.92070 15.30135 0.010005 0.022119 -0.024821 2.79215 0.00964 18.96144 -0.018099 -0.017207 -0.037312 1.56358 9.66647 10.30640 0.039657 -0.054688 -0.010801 7.61976 10.47507 11.14130 0.041314 -0.013941 -0.004186 2.91752 5.92523 15.56949 0.014806 0.068707 -0.041213 4.72723 19.74752 9.76528 0.026648 -0.054583 0.027511 2.83059 3.57679 18.36063 0.013175 -0.042835 -0.091541 0.50902 22.39943 10.30640 0.039657 -0.054688 -0.010801 5.92060 15.98027 15.41618 -0.003853 0.003984 0.010599 6.56520 23.20803 11.14130 0.041314 -0.013941 -0.004186 -0.32795 14.90445 14.56080 0.037426 -0.002165 -0.008344 1.86296 18.65818 15.56949 0.014806 0.068707 -0.041213 5.78179 7.01456 9.76528 0.026648 -0.054583 0.027511 1.77603 16.30974 18.36063 0.013175 -0.042835 -0.091541 4.34624 11.72104 20.00523 -0.009480 -0.048255 0.021142 6.97516 3.24731 15.41618 -0.003853 0.003984 0.010599 0.72661 2.17149 14.56080 0.037426 -0.002165 -0.008344 3.29168 24.45399 20.00523 -0.009480 -0.048255 0.021142 ----------------------------------------------------------------------------------- total drift: 0.008324 0.083369 0.146728 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.8451037638 eV energy without entropy= -1369.8451037638 energy(sigma->0) = -1369.84510376 d Force = 0.1657605E-01[ 0.996E-03, 0.322E-01] d Energy = 0.1657617E-01-0.115E-06 d Force = 0.2452709E+02[ 0.248E+02, 0.243E+02] d Ewald = 0.2452735E+02-0.257E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3170767E-01 (-0.3301260E+01) number of electron 1120.0000095 magnetization augmentation part 70.0414360 magnetization free energy = -0.134912078708E+04 energy without entropy= -0.134912078708E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.6747503E-01 (-0.7375965E-01) number of electron 1120.0000095 magnetization augmentation part 70.0513492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9344 0.9344 free energy = -0.134918826212E+04 energy without entropy= -0.134918826212E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3335094E-02 (-0.1905023E-02) number of electron 1120.0000095 magnetization augmentation part 70.0443631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4509 1.0449 1.8570 free energy = -0.134918492702E+04 energy without entropy= -0.134918492702E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1040423E-02 (-0.1226113E-02) number of electron 1120.0000095 magnetization augmentation part 70.0392814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 2.1650 0.9243 0.9243 free energy = -0.134918388660E+04 energy without entropy= -0.134918388660E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1408535E-04 (-0.2305883E-03) number of electron 1120.0000095 magnetization augmentation part 70.0408554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3281 2.4417 1.0202 1.0202 0.8304 free energy = -0.134918390069E+04 energy without entropy= -0.134918390069E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5630319E-04 (-0.7540108E-04) number of electron 1120.0000095 magnetization augmentation part 70.0408554 magnetization free energy = -0.134918395699E+04 energy without entropy= -0.134918395699E+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 -43.4280 2 -42.7996 3 -43.4280 4 -42.8334 5 -42.9216 6 -42.9200 7 -42.8961 8 -42.7996 9 -42.6605 10 -42.8334 11 -42.9216 12 -42.9399 13 -42.9200 14 -42.8961 15 -42.6605 16 -42.9399 17 -98.1100 18 -98.8526 19 -98.6429 20 -97.9515 21 -98.1100 22 -98.5226 23 -98.8612 24 -98.8526 25 -98.6429 26 -97.9515 27 -98.8266 28 -98.5226 29 -98.8612 30 -98.6236 31 -98.8266 32 -98.6236 33 -77.6790 34 -77.9448 35 -77.9548 36 -77.2253 37 -78.9130 38 -77.6790 39 -78.1067 40 -78.5187 41 -78.3726 42 -78.2774 43 -77.5597 44 -78.3385 45 -78.3424 46 -77.2241 47 -78.5335 48 -77.9271 49 -77.7784 50 -77.9448 51 -78.2010 52 -78.4554 53 -77.9548 54 -78.1831 55 -78.6152 56 -78.3723 57 -78.2680 58 -77.7101 59 -77.2253 60 -77.8369 61 -78.1614 62 -78.7451 63 -78.7236 64 -78.7901 65 -78.8897 66 -78.6562 67 -78.3469 68 -78.1963 69 -78.9130 70 -79.0101 71 -79.4118 72 -78.6506 73 -78.7239 74 -78.8258 75 -77.6199 76 -78.1067 77 -78.5187 78 -78.1640 79 -78.3726 80 -78.2774 81 -77.5597 82 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7.63382 13.01438 10.52800 -0.062123 -0.042915 0.032683 6.08152 12.98397 10.80113 0.118780 0.072506 0.007298 1.74510 11.45087 11.46487 -0.100371 0.090016 0.034688 1.09415 11.85525 12.82872 0.079499 -0.107574 0.081815 6.96856 7.34853 11.42104 -0.005486 -0.022209 0.022240 0.64341 18.07939 14.05491 0.027030 0.044615 0.065548 6.87748 0.16500 20.38749 -0.013414 0.068537 -0.080989 7.74444 8.61196 11.94592 -0.019262 -0.019946 -0.024170 -0.21538 16.81237 13.66154 0.036932 0.063407 -0.013127 7.59566 1.26944 21.31275 -0.005680 0.062580 0.043743 2.64422 7.87024 16.38038 0.006868 -0.019013 0.068529 5.00346 17.63118 9.04724 -0.039757 -0.029964 0.041784 2.54051 5.68253 19.42859 0.020844 -0.185084 0.140007 1.42146 8.07178 17.30744 -0.047036 -0.034107 0.009906 6.37955 17.33321 8.41137 0.049537 0.024482 -0.015675 1.54205 5.36231 20.56376 0.053422 0.152352 -0.069990 8.68838 0.28143 10.52800 -0.062123 -0.042915 0.032683 7.74119 10.46620 13.82319 -0.000231 -0.014668 -0.018893 -0.47630 15.05112 11.79751 0.066178 0.014761 -0.167628 7.13608 0.25101 10.80113 0.118780 0.072506 0.007298 6.25318 10.82584 13.52350 0.005491 -0.018405 -0.020374 0.83641 14.31186 12.25559 -0.186431 -0.047640 -0.204646 1.09419 8.44312 11.84234 -0.050660 -0.012786 -0.022131 6.57936 17.13997 13.79741 -0.000495 -0.028865 -0.048692 0.68827 1.10991 21.27567 -0.009352 0.032196 -0.098629 1.28391 8.29979 13.38184 0.016715 0.060316 0.000431 6.16458 17.05479 12.29585 0.029836 -0.033805 -0.018203 0.55434 2.61714 20.72067 0.188547 -0.212387 -0.110708 2.57700 8.19015 8.91554 -0.059467 -0.022034 0.019771 3.78872 7.23428 8.67871 -0.016370 -0.007178 -0.071914 0.69054 24.18383 11.46487 -0.100371 0.090016 0.034688 5.68554 14.18860 13.96258 -0.000156 0.010350 -0.024530 0.03959 24.58821 12.82872 0.079499 -0.107574 0.081815 6.41222 12.97725 13.28270 -0.013040 -0.016295 0.078079 5.16230 19.06543 18.42379 -0.029710 0.075251 -0.030719 -0.06923 21.66407 19.66360 -0.012196 -0.210407 0.015812 4.84997 20.59882 18.62814 -0.121286 -0.020646 -0.058427 0.27055 20.06557 19.95897 -0.298117 0.067113 0.107329 5.91400 20.08149 11.42104 -0.005486 -0.022209 0.022240 1.69797 5.34644 14.05491 0.027030 0.044615 0.065548 5.82293 12.89796 20.38749 -0.013414 0.068537 -0.080989 0.50872 14.95403 17.78782 -0.078869 -0.036777 -0.023303 6.68988 21.34491 11.94592 -0.019262 -0.019946 -0.024170 0.83918 4.07941 13.66154 0.036932 0.063407 -0.013127 6.54111 14.00239 21.31275 -0.005680 0.062580 0.043743 -0.31208 14.35363 16.55543 0.008361 -0.019401 0.041900 1.58966 20.60320 16.38038 0.006868 -0.019013 0.068529 6.05802 4.89822 9.04724 -0.039757 -0.029964 0.041784 1.48595 18.41548 19.42859 0.020844 -0.185084 0.140007 4.80057 10.24695 18.45053 -0.032896 0.024082 -0.024251 0.36690 20.80473 17.30744 -0.047036 -0.034107 0.009906 7.43411 4.60026 8.41137 0.049537 0.024482 -0.015675 0.48749 18.09526 20.56376 0.053422 0.152352 -0.069990 6.27521 9.76793 18.48404 0.015451 -0.046947 -0.022321 6.68663 23.19915 13.82319 -0.000231 -0.014668 -0.018893 0.57826 2.31817 11.79751 0.066178 0.014761 -0.167628 -0.29785 12.18845 15.17615 0.014214 -0.035694 -0.064088 5.19862 23.55879 13.52350 0.005491 -0.018405 -0.020374 1.89097 1.57891 12.25559 -0.186431 -0.047640 -0.204646 1.21943 12.46716 14.83770 0.001395 0.000832 0.027252 0.03964 21.17607 11.84234 -0.050660 -0.012786 -0.022131 7.63392 4.40702 13.79741 -0.000495 -0.028865 -0.048692 -0.36629 13.84286 21.27567 -0.009352 0.032196 -0.098629 6.49894 14.48897 16.79371 -0.032243 -0.031561 -0.030213 0.22935 21.03275 13.38184 0.016715 0.060316 0.000431 7.21914 4.32183 12.29585 0.029836 -0.033805 -0.018203 -0.50022 15.35010 20.72067 0.188547 -0.212387 -0.110708 6.13099 12.98123 17.06588 0.005770 0.114071 -0.034102 1.52244 20.92311 8.91554 -0.059467 -0.022034 0.019771 4.99100 17.38420 16.60838 0.023909 -0.016059 0.020539 2.73416 19.96724 8.67871 -0.016370 -0.007178 -0.071914 3.60071 18.05644 16.99085 -0.015602 0.021864 -0.001730 6.74010 1.45564 13.96258 -0.000156 0.010350 -0.024530 7.46678 0.24429 13.28270 -0.013040 -0.016295 0.078079 6.21686 6.33248 18.42379 -0.029710 0.075251 -0.030719 0.98533 8.93111 19.66360 -0.012196 -0.210407 0.015812 5.90453 7.86587 18.62814 -0.121286 -0.020646 -0.058427 1.32511 7.33262 19.95897 -0.298117 0.067113 0.107329 1.56328 2.22108 17.78782 -0.078869 -0.036777 -0.023303 0.74248 1.62068 16.55543 0.008361 -0.019401 0.041900 3.74601 22.97991 18.45053 -0.032896 0.024082 -0.024251 5.22065 22.50089 18.48404 0.015451 -0.046947 -0.022321 -1.35241 24.92141 15.17615 0.014214 -0.035694 -0.064088 0.16487 25.20012 14.83770 0.001395 0.000832 0.027252 7.55350 1.75601 16.79371 -0.032243 -0.031561 -0.030213 7.18555 0.24828 17.06588 0.005770 0.114071 -0.034102 6.04556 4.65124 16.60838 0.023909 -0.016059 0.020539 4.65526 5.32349 16.99085 -0.015602 0.021864 -0.001730 8.78643 7.95955 9.25656 0.030987 0.050495 -0.062144 4.67394 9.95539 10.28435 -0.004050 -0.025590 0.010726 5.70511 6.64801 14.22847 0.029322 0.013182 -0.043565 1.90453 18.99680 11.28386 -0.071082 -0.002751 -0.019048 5.75440 2.61883 18.91526 -0.029124 0.112232 0.002344 7.73187 20.69250 9.25656 0.030987 0.050495 -0.062144 -0.85986 17.40023 16.71691 -0.080277 -0.019612 -0.018158 3.61938 22.68835 10.28435 -0.004050 -0.025590 0.010726 2.68196 15.65478 15.30316 0.010489 0.021343 -0.026931 4.65055 19.38097 14.22847 0.029322 0.013182 -0.043565 2.95909 6.26384 11.28386 -0.071082 -0.002751 -0.019048 4.69984 15.35179 18.91526 -0.029124 0.112232 0.002344 1.73783 12.74563 18.96534 -0.023826 -0.019310 -0.042024 0.19470 4.66728 16.71691 -0.080277 -0.019612 -0.018158 3.73652 2.92182 15.30316 0.010489 0.021343 -0.026931 2.79238 0.01268 18.96534 -0.023826 -0.019310 -0.042024 1.56429 9.66779 10.30751 0.040469 -0.054554 -0.015952 7.62515 10.47297 11.14596 0.034073 -0.013187 -0.012466 2.92319 5.92795 15.57242 0.009227 0.071443 -0.041021 4.72649 19.74658 9.75701 0.025109 -0.058519 0.030929 2.82416 3.57787 18.35580 0.028131 -0.028783 -0.070038 0.50973 22.40075 10.30751 0.040469 -0.054554 -0.015952 5.92199 15.98152 15.41879 -0.007698 0.006022 0.009711 6.57059 23.20592 11.14596 0.034073 -0.013187 -0.012466 -0.32692 14.90717 14.55793 0.040482 -0.008404 -0.006295 1.86863 18.66090 15.57242 0.009227 0.071443 -0.041021 5.78105 7.01363 9.75701 0.025109 -0.058519 0.030929 1.76960 16.31082 18.35580 0.028131 -0.028783 -0.070038 4.34321 11.72012 20.00360 -0.003471 -0.049718 0.028388 6.97654 3.24857 15.41879 -0.007698 0.006022 0.009711 0.72764 2.17421 14.55793 0.040482 -0.008404 -0.006295 3.28865 24.45307 20.00360 -0.003471 -0.049718 0.028388 ----------------------------------------------------------------------------------- total drift: 0.082247 0.077953 0.202529 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.9376948890 eV energy without entropy= -1369.9376948890 energy(sigma->0) = -1369.93769489 d Force = 0.9249716E-01[ 0.611E-01, 0.124E+00] d Energy = 0.9259113E-01-0.940E-04 d Force = 0.5008114E+02[ 0.508E+02, 0.493E+02] d Ewald = 0.5008106E+02 0.808E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.092591 1 .order -0.092497 -0.123916 -0.061078 (g-gl).g = 0.347E+00 g.g = 0.340E+00 gl.gl = 0.338E+00 g(Force) = 0.340E+00 g(Stress)= 0.000E+00 ortho = 0.416E-02 gamma = 1.02690 trial = 0.36020 opt step = 0.71030 (harmonic = 0.71030) maximal distance =0.04114629 next E = -1369.967284 (d E = -0.12218) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2473238E-01 (-0.3119308E+01) number of electron 1120.0000121 magnetization augmentation part 70.0222898 magnetization free energy = -0.134915916831E+04 energy without entropy= -0.134915916831E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6364453E-01 (-0.6967784E-01) number of electron 1120.0000120 magnetization augmentation part 70.0325300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9411 0.9411 free energy = -0.134922281283E+04 energy without entropy= -0.134922281283E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3150725E-02 (-0.1796078E-02) number of electron 1120.0000120 magnetization augmentation part 70.0259965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 1.0404 1.8661 free energy = -0.134921966211E+04 energy without entropy= -0.134921966211E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.9962420E-03 (-0.1139972E-02) number of electron 1120.0000120 magnetization augmentation part 70.0207965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 2.1682 0.9184 0.9184 free energy = -0.134921866587E+04 energy without entropy= -0.134921866587E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3108116E-04 (-0.2162513E-03) number of electron 1120.0000120 magnetization augmentation part 70.0224565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3216 2.4302 1.0117 1.0117 0.8329 free energy = -0.134921869695E+04 energy without entropy= -0.134921869695E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.6239030E-04 (-0.6928131E-04) number of electron 1120.0000120 magnetization augmentation part 70.0224565 magnetization free energy = -0.134921875934E+04 energy without entropy= -0.134921875934E+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 -43.4325 2 -42.8006 3 -43.4325 4 -42.8433 5 -42.9293 6 -42.8965 7 -42.8831 8 -42.8006 9 -42.6593 10 -42.8433 11 -42.9293 12 -42.9467 13 -42.8965 14 -42.8831 15 -42.6593 16 -42.9467 17 -98.1201 18 -98.8521 19 -98.6543 20 -97.9364 21 -98.1201 22 -98.5281 23 -98.8723 24 -98.8521 25 -98.6543 26 -97.9364 27 -98.8227 28 -98.5281 29 -98.8723 30 -98.6218 31 -98.8227 32 -98.6218 33 -77.7008 34 -77.9526 35 -77.9537 36 -77.2231 37 -78.9101 38 -77.7008 39 -78.1232 40 -78.5155 41 -78.3772 42 -78.3153 43 -77.5415 44 -78.3379 45 -78.3677 46 -77.2109 47 -78.5191 48 -77.8830 49 -77.7594 50 -77.9526 51 -78.1918 52 -78.4572 53 -77.9537 54 -78.1934 55 -78.6567 56 -78.3794 57 -78.2778 58 -77.7058 59 -77.2231 60 -77.8390 61 -78.1528 62 -78.7467 63 -78.7226 64 -78.7879 65 -78.8942 66 -78.6578 67 -78.3422 68 -78.1970 69 -78.9101 70 -79.0187 71 -79.4174 72 -78.6460 73 -78.7306 74 -78.8567 75 -77.6126 76 -78.1232 77 -78.5155 78 -78.1799 79 -78.3772 80 -78.3153 81 -77.5415 82 -78.3483 83 -78.3379 84 -78.3677 85 -77.2109 86 -78.3653 87 -78.5191 88 -77.8830 89 -77.7594 90 -78.4776 91 -78.1918 92 -78.4572 93 -78.3522 94 -78.1934 95 -78.6567 96 -78.2985 97 -78.3794 98 -78.2778 99 -77.7058 100 -78.3315 101 -77.8390 102 -78.1528 103 -77.9249 104 -78.7467 105 -78.9179 106 -78.5531 107 -78.5969 108 -78.7226 109 -78.7879 110 -78.8942 111 -78.6723 112 -78.6578 113 -78.3422 114 -78.1970 115 -78.7345 116 -79.0187 117 -79.4174 118 -79.3616 119 -78.6460 120 -78.7306 121 -78.8567 122 -78.7233 123 -77.6126 124 -78.5327 125 -78.1799 126 -78.3483 127 -78.3653 128 -78.4776 129 -78.3522 130 -78.2985 131 -78.3315 132 -77.9249 133 -78.9179 134 -78.5531 135 -78.5969 136 -78.6723 137 -78.7345 138 -79.3616 139 -78.7233 140 -78.5327 141 -42.6294 142 -42.1886 143 -41.8556 144 -42.4395 145 -42.0491 146 -42.1137 147 -41.5055 148 -41.8037 149 -42.2098 150 -43.0317 151 -41.9756 152 -41.8914 153 -41.8645 154 -42.4294 155 -41.7016 156 -41.5419 157 -42.6294 158 -42.6818 159 -42.9317 160 -42.1886 161 -42.4416 162 -42.8619 163 -41.7178 164 -42.2335 165 -43.0588 166 -42.1474 167 -42.0819 168 -41.1974 169 -41.4517 170 -41.4932 171 -41.8556 172 -42.4834 173 -42.4395 174 -42.7629 175 -41.6936 176 -42.6784 177 -42.2015 178 -40.9443 179 -42.0491 180 -42.1137 181 -41.5055 182 -41.7490 183 -41.8037 184 -42.2098 185 -43.0317 186 -42.1799 187 -41.9756 188 -41.8914 189 -41.8645 190 -41.8484 191 -42.4294 192 -41.7016 193 -41.5419 194 -42.1731 195 -42.6818 196 -42.9317 197 -43.0251 198 -42.4416 199 -42.8619 200 -42.7231 201 -41.7178 202 -42.2335 203 -43.0588 204 -42.2144 205 -42.1474 206 -42.0819 207 -41.1974 208 -42.0900 209 -41.4517 210 -42.1361 211 -41.4932 212 -42.1989 213 -42.4834 214 -42.7629 215 -41.6936 216 -42.6784 217 -42.2015 218 -40.9443 219 -41.7490 220 -42.1799 221 -41.8484 222 -42.1731 223 -43.0251 224 -42.7231 225 -42.2144 226 -42.0900 227 -42.1361 228 -42.1989 229 -39.2805 230 -38.5830 231 -38.7850 232 -38.6753 233 -38.7628 234 -39.2805 235 -38.9907 236 -38.5830 237 -38.8108 238 -38.7850 239 -38.6753 240 -38.7628 241 -38.8942 242 -38.9907 243 -38.8108 244 -38.8942 245 -96.6393 246 -96.3968 247 -97.0552 248 -96.9287 249 -96.6646 250 -96.6393 251 -97.3929 252 -96.3968 253 -97.0797 254 -97.0552 255 -96.9287 256 -96.6646 257 -96.2987 258 -97.3929 259 -97.0797 260 -96.2987 E-fermi : -3.5123 XC(G=0): -4.2139 alpha+bet : -3.4415 Fermi energy: -3.5123306098 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9866 2.00000 2 -31.9866 2.00000 3 -31.7103 2.00000 4 -31.7103 2.00000 5 -31.6231 2.00000 6 -31.6231 2.00000 7 -31.5470 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13.32427 0.069165 -0.053404 -0.016230 6.49042 7.15144 18.93704 -0.061417 0.078877 -0.090277 0.58467 8.05315 19.81656 0.293331 -0.136875 -0.050985 0.92671 1.48010 17.52129 0.025578 0.003968 0.118695 4.38741 22.39714 17.96056 0.010273 0.033627 -0.010486 -0.53346 24.50232 14.84091 0.027661 -0.048823 0.050956 7.61945 1.03766 17.46861 0.095968 -0.071749 0.017421 5.60168 5.25961 17.25780 0.014891 0.013986 0.186749 7.63154 13.01217 10.52954 -0.110837 -0.014832 0.042504 6.07595 12.98764 10.80457 0.203222 0.128222 -0.002182 1.73936 11.46555 11.45884 -0.097033 0.119533 0.099579 1.10839 11.83529 12.84722 0.181825 -0.051588 -0.045555 6.96926 7.34225 11.41294 0.019896 -0.009751 0.049816 0.64609 18.08103 14.05813 0.026010 0.045674 0.061703 6.87294 0.16614 20.38806 -0.010586 0.065270 -0.082200 7.74341 8.60653 11.94082 -0.018234 -0.004774 -0.023239 -0.20952 16.81329 13.66128 0.032087 0.053825 -0.008634 7.59312 1.27653 21.30847 -0.017580 0.030750 -0.030396 2.64490 7.86847 16.38262 -0.011151 0.005524 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8.67432 -0.064992 0.011933 -0.067790 0.68480 24.19851 11.45884 -0.097033 0.119533 0.099579 5.68482 14.18934 13.95918 0.004018 0.053300 0.014029 0.05383 24.56825 12.84722 0.181825 -0.051588 -0.045555 6.40960 12.97232 13.28957 -0.055322 0.001044 0.081519 5.15708 19.06818 18.43194 0.021144 0.132482 0.014279 -0.06699 21.65411 19.64602 0.033549 -0.090918 0.013093 4.85087 20.60491 18.61447 -0.077508 -0.044291 -0.017590 0.26083 20.05947 19.97557 -0.332621 0.086232 0.063490 5.91470 20.07521 11.41294 0.019896 -0.009751 0.049816 1.70065 5.34807 14.05813 0.026010 0.045674 0.061703 5.81838 12.89909 20.38806 -0.010586 0.065270 -0.082200 0.50669 14.95670 17.78787 -0.061340 -0.022863 -0.018124 6.68885 21.33948 11.94082 -0.018234 -0.004774 -0.023239 0.84504 4.08034 13.66128 0.032087 0.053825 -0.008634 6.53857 14.00949 21.30847 -0.017580 0.030750 -0.030396 -0.30841 14.35313 16.55604 -0.012786 -0.010520 -0.028624 1.59034 20.60143 16.38262 -0.011151 0.005524 0.095640 6.05909 4.89655 9.04969 0.052958 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0.035325 -0.48740 15.34991 20.72028 0.178760 -0.263329 -0.205382 6.13353 12.98177 17.05779 0.001768 0.095015 -0.008169 1.51710 20.92083 8.91678 -0.036820 -0.033907 0.016380 4.99486 17.38884 16.61521 0.044283 -0.053972 -0.021116 2.72931 19.96190 8.67432 -0.064992 0.011933 -0.067790 3.60422 18.06265 16.99079 -0.041799 0.014489 -0.015591 6.73938 1.45638 13.95918 0.004018 0.053300 0.014029 7.46416 0.23936 13.28957 -0.055322 0.001044 0.081519 6.21164 6.33522 18.43194 0.021144 0.132482 0.014279 0.98756 8.92116 19.64602 0.033549 -0.090918 0.013093 5.90543 7.87196 18.61447 -0.077508 -0.044291 -0.017590 1.31539 7.32651 19.97557 -0.332621 0.086232 0.063490 1.56125 2.22374 17.78787 -0.061340 -0.022863 -0.018124 0.74615 1.62017 16.55604 -0.012786 -0.010520 -0.028624 3.74382 22.97711 18.45366 0.012573 -0.004543 -0.063131 5.22414 22.50834 18.48859 -0.033835 -0.063584 -0.061954 -1.35354 24.91798 15.17126 0.005465 -0.024199 -0.058304 0.16614 25.20147 14.84075 -0.002006 0.010279 0.032089 7.55508 1.75307 16.78817 -0.020098 -0.006141 -0.013267 7.18809 0.24882 17.05779 0.001768 0.095015 -0.008169 6.04942 4.65589 16.61521 0.044283 -0.053972 -0.021116 4.65878 5.32970 16.99079 -0.041799 0.014489 -0.015591 8.78650 7.96172 9.24778 0.036033 0.043039 -0.052879 4.67801 9.95407 10.28044 -0.009938 -0.020843 0.018161 5.70836 6.64930 14.22623 0.028004 0.011846 -0.049244 1.90441 18.99649 11.28888 -0.067347 0.000780 -0.029894 5.75099 2.62012 18.91635 -0.025565 0.109610 -0.008312 7.73195 20.69467 9.24778 0.036033 0.043039 -0.052879 -0.86578 17.39936 16.71627 -0.073091 -0.017900 -0.018578 3.62345 22.68702 10.28044 -0.009938 -0.020843 0.018161 2.68452 15.65587 15.30491 0.007052 0.024230 -0.025218 4.65380 19.38226 14.22623 0.028004 0.011846 -0.049244 2.95896 6.26354 11.28888 -0.067347 0.000780 -0.029894 4.69644 15.35308 18.91635 -0.025565 0.109610 -0.008312 1.73805 12.74859 18.96913 -0.030451 -0.022331 -0.048198 0.18878 4.66641 16.71627 -0.073091 -0.017900 -0.018578 3.73908 2.92292 15.30491 0.007052 0.024230 -0.025218 2.79261 0.01564 18.96913 -0.030451 -0.022331 -0.048198 1.56498 9.66907 10.30860 0.041396 -0.055072 -0.020001 7.63039 10.47093 11.15049 0.026724 -0.012688 -0.020281 2.92870 5.93059 15.57527 0.003938 0.072896 -0.041615 4.72577 19.74567 9.74898 0.024386 -0.064178 0.035011 2.81791 3.57892 18.35110 0.043414 -0.015537 -0.049224 0.51042 22.40203 10.30860 0.041396 -0.055072 -0.020001 5.92334 15.98275 15.42133 -0.010955 0.008068 0.008750 6.57583 23.20388 11.15049 0.026724 -0.012688 -0.020281 -0.32592 14.90981 14.55513 0.043178 -0.014686 -0.004925 1.87414 18.66355 15.57527 0.003938 0.072896 -0.041615 5.78033 7.01271 9.74898 0.024386 -0.064178 0.035011 1.76336 16.31187 18.35110 0.043414 -0.015537 -0.049224 4.34026 11.71922 20.00202 0.003180 -0.051880 0.035773 6.97789 3.24979 15.42133 -0.010955 0.008068 0.008750 0.72863 2.17685 14.55513 0.043178 -0.014686 -0.004925 3.28570 24.45217 20.00202 0.003180 -0.051880 0.035773 ----------------------------------------------------------------------------------- total drift: 0.079466 0.218489 0.147164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.9701067261 eV energy without entropy= -1369.9701067261 energy(sigma->0) = -1369.97010673 d Force = 0.3073637E-01[ 0.211E-02, 0.594E-01] d Energy = 0.3241184E-01-0.168E-02 d Force = 0.5007790E+02[ 0.508E+02, 0.494E+02] d Ewald = 0.5007851E+02-0.610E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2683810E-01 (-0.2851639E+01) number of electron 1120.0000139 magnetization augmentation part 70.0439658 magnetization free energy = -0.134924553505E+04 energy without entropy= -0.134924553505E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5958614E-01 (-0.6642309E-01) number of electron 1120.0000139 magnetization augmentation part 70.0520518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0126 1.0126 free energy = -0.134930512119E+04 energy without entropy= -0.134930512119E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3887743E-02 (-0.1802408E-02) number of electron 1120.0000139 magnetization augmentation part 70.0421469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 1.0809 1.7755 free energy = -0.134930123344E+04 energy without entropy= -0.134930123344E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1013001E-02 (-0.8720644E-03) number of electron 1120.0000139 magnetization augmentation part 70.0398777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4199 2.2067 1.0265 1.0265 free energy = -0.134930022044E+04 energy without entropy= -0.134930022044E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.3630022E-04 (-0.1810077E-03) number of electron 1120.0000139 magnetization augmentation part 70.0401901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 2.4919 1.1099 1.1099 0.8107 free energy = -0.134930025674E+04 energy without entropy= -0.134930025674E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.6189926E-04 (-0.3379730E-04) number of electron 1120.0000139 magnetization augmentation part 70.0401901 magnetization free energy = -0.134930031864E+04 energy without entropy= -0.134930031864E+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 -43.4023 2 -42.7968 3 -43.4023 4 -42.8249 5 -42.9065 6 -42.8918 7 -42.8619 8 -42.7968 9 -42.6488 10 -42.8249 11 -42.9065 12 -42.9343 13 -42.8918 14 -42.8619 15 -42.6488 16 -42.9343 17 -98.1221 18 -98.8500 19 -98.6602 20 -97.9339 21 -98.1221 22 -98.5200 23 -98.8640 24 -98.8500 25 -98.6602 26 -97.9339 27 -98.8058 28 -98.5200 29 -98.8640 30 -98.6038 31 -98.8058 32 -98.6038 33 -77.6916 34 -77.9186 35 -77.9171 36 -77.2893 37 -78.8964 38 -77.6916 39 -78.0920 40 -78.4959 41 -78.3653 42 -78.2984 43 -77.5513 44 -78.3526 45 -78.3236 46 -77.1911 47 -78.4988 48 -77.9773 49 -77.7819 50 -77.9186 51 -78.2030 52 -78.4425 53 -77.9171 54 -78.1752 55 -78.6175 56 -78.3830 57 -78.2629 58 -77.6481 59 -77.2893 60 -77.8442 61 -78.1863 62 -78.7525 63 -78.7221 64 -78.7762 65 -78.8937 66 -78.6441 67 -78.3590 68 -78.1781 69 -78.8964 70 -79.0168 71 -79.4264 72 -78.6404 73 -78.7214 74 -78.9087 75 -77.6113 76 -78.0920 77 -78.4959 78 -78.1484 79 -78.3653 80 -78.2984 81 -77.5513 82 -78.3139 83 -78.3526 84 -78.3236 85 -77.1911 86 -78.3524 87 -78.4988 88 -77.9773 89 -77.7819 90 -78.4720 91 -78.2030 92 -78.4425 93 -78.3137 94 -78.1752 95 -78.6175 96 -78.2878 97 -78.3830 98 -78.2629 99 -77.6481 100 -78.3217 101 -77.8442 102 -78.1863 103 -77.9446 104 -78.7525 105 -78.9053 106 -78.5512 107 -78.5953 108 -78.7221 109 -78.7762 110 -78.8937 111 -78.6550 112 -78.6441 113 -78.3590 114 -78.1781 115 -78.7282 116 -79.0168 117 -79.4264 118 -79.3467 119 -78.6404 120 -78.7214 121 -78.9087 122 -78.7180 123 -77.6113 124 -78.5188 125 -78.1484 126 -78.3139 127 -78.3524 128 -78.4720 129 -78.3137 130 -78.2878 131 -78.3217 132 -77.9446 133 -78.9053 134 -78.5512 135 -78.5953 136 -78.6550 137 -78.7282 138 -79.3467 139 -78.7180 140 -78.5188 141 -42.6264 142 -42.2303 143 -41.8765 144 -42.4418 145 -42.0716 146 -42.0800 147 -41.5186 148 -41.7831 149 -42.2116 150 -43.0248 151 -41.9724 152 -41.9328 153 -41.8854 154 -42.4066 155 -41.7041 156 -41.5714 157 -42.6264 158 -42.6768 159 -43.0049 160 -42.2303 161 -42.4353 162 -42.9050 163 -41.7027 164 -42.2330 165 -43.1613 166 -42.1417 167 -42.0646 168 -41.3493 169 -41.4623 170 -41.4954 171 -41.8765 172 -42.4666 173 -42.4418 174 -42.7721 175 -41.6921 176 -42.7130 177 -42.1991 178 -41.0152 179 -42.0716 180 -42.0800 181 -41.5186 182 -41.7584 183 -41.7831 184 -42.2116 185 -43.0248 186 -42.1503 187 -41.9724 188 -41.9328 189 -41.8854 190 -41.8354 191 -42.4066 192 -41.7041 193 -41.5714 194 -42.1637 195 -42.6768 196 -43.0049 197 -43.0164 198 -42.4353 199 -42.9050 200 -42.6970 201 -41.7027 202 -42.2330 203 -43.1613 204 -42.1884 205 -42.1417 206 -42.0646 207 -41.3493 208 -42.1012 209 -41.4623 210 -42.0973 211 -41.4954 212 -42.1621 213 -42.4666 214 -42.7721 215 -41.6921 216 -42.7130 217 -42.1991 218 -41.0152 219 -41.7584 220 -42.1503 221 -41.8354 222 -42.1637 223 -43.0164 224 -42.6970 225 -42.1884 226 -42.1012 227 -42.0973 228 -42.1621 229 -39.2942 230 -38.5931 231 -38.7878 232 -38.6701 233 -38.7564 234 -39.2942 235 -38.9689 236 -38.5931 237 -38.8026 238 -38.7878 239 -38.6701 240 -38.7564 241 -38.8837 242 -38.9689 243 -38.8026 244 -38.8837 245 -96.6336 246 -96.3971 247 -97.0507 248 -96.9246 249 -96.6507 250 -96.6336 251 -97.3919 252 -96.3971 253 -97.0580 254 -97.0507 255 -96.9246 256 -96.6507 257 -96.2891 258 -97.3919 259 -97.0580 260 -96.2891 E-fermi : -3.5144 XC(G=0): -4.2123 alpha+bet : -3.4415 Fermi energy: -3.5143833215 k-point 1 : 0.0000 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0.059234 0.012221 4.12403 0.13347 14.74991 0.042955 0.032043 0.065919 3.98246 24.74682 15.97788 -0.010761 0.005410 0.068044 7.49386 24.65483 19.07270 -0.063176 0.048184 -0.073690 4.61142 0.93244 16.97909 -0.016688 0.000553 0.049335 6.61739 0.71766 13.32312 -0.011752 0.019144 0.020354 6.48709 7.16019 18.93720 -0.080202 0.045479 -0.086422 0.58660 8.05044 19.82016 -0.070451 -0.109328 -0.074277 0.92731 1.48183 17.52326 -0.041789 -0.073832 0.017273 4.39154 22.40144 17.96049 -0.015103 0.033054 0.012616 -0.53085 24.50140 14.84221 0.036310 -0.046652 0.029420 7.62427 1.03469 17.46516 0.068075 0.023972 -0.062476 5.60190 5.25737 17.26922 -0.020225 -0.057659 0.083579 7.62725 13.00993 10.53177 -0.091421 -0.028233 0.038696 6.07529 12.99352 10.80752 0.043351 0.002135 0.023128 1.73233 11.48086 11.45563 -0.091023 0.095649 0.099569 1.12461 11.81678 12.86244 0.133069 -0.061057 -0.018780 6.97028 7.33656 11.40690 -0.034552 -0.035347 -0.004708 0.64898 18.08340 14.06222 -0.030750 0.021456 0.003670 6.86874 0.16849 20.38685 -0.035353 0.028106 -0.066848 7.74213 8.60168 11.93587 -0.024423 -0.054422 -0.014475 -0.20372 16.81522 13.66087 0.011277 -0.009268 0.007157 7.59054 1.28337 21.30409 -0.035184 0.011951 -0.058011 2.64527 7.86704 16.38655 0.011139 -0.022847 0.068191 5.00657 17.62507 9.05119 -0.007105 -0.040596 -0.000925 2.53593 5.69536 19.43393 -0.015959 -0.167871 0.142674 1.42874 8.07753 17.32047 -0.019982 -0.017716 -0.014030 6.38742 17.33660 8.41047 -0.026621 0.009001 0.001189 1.58059 5.33142 20.59542 -0.098048 0.139564 -0.103385 8.68181 0.27698 10.53177 -0.091421 -0.028233 0.038696 7.74054 10.46371 13.82550 -0.025742 0.005777 -0.009489 -0.49063 15.05918 11.77548 -0.020771 0.046045 -0.108578 7.12985 0.26056 10.80752 0.043351 0.002135 0.023128 6.25280 10.82167 13.52333 0.005204 -0.012727 -0.019796 0.80222 14.29508 12.24899 -0.096548 -0.128528 -0.007213 1.09508 8.44138 11.83625 -0.065028 -0.039700 0.031957 6.58318 17.13397 13.80303 -0.003030 -0.075966 0.034941 0.67091 1.12500 21.27790 -0.022295 -0.182414 0.160194 1.28839 8.30178 13.37813 -0.002746 0.042246 -0.035931 6.16670 17.05232 12.30071 0.081688 0.006404 0.040403 0.58207 2.61133 20.71568 0.129619 -0.086013 -0.145357 2.56623 8.18518 8.91820 -0.027684 0.016943 0.034472 3.77829 7.22453 8.66908 -0.065357 0.029751 -0.058529 0.67777 24.21382 11.45563 -0.091023 0.095649 0.099569 5.68427 14.19109 13.95651 -0.001477 0.026197 -0.011580 0.07005 24.54973 12.86244 0.133069 -0.061057 -0.018780 6.40616 12.96803 13.29727 0.025587 -0.046094 0.082107 5.15297 19.07332 18.43936 0.031483 0.103199 0.008295 -0.06435 21.64353 19.63093 0.127171 0.041632 0.002705 4.85005 20.60932 18.60216 -0.088026 0.003255 -0.007267 0.24544 20.05592 19.99140 -0.132286 -0.028832 0.045477 5.91572 20.06952 11.40690 -0.034552 -0.035347 -0.004708 1.70354 5.35045 14.06222 -0.030750 0.021456 0.003670 5.81418 12.90144 20.38685 -0.035353 0.028106 -0.066848 0.50364 14.95855 17.78755 -0.005440 0.039963 0.011509 6.68757 21.33464 11.93587 -0.024423 -0.054422 -0.014475 0.85083 4.08227 13.66087 0.011277 -0.009268 0.007157 6.53598 14.01633 21.30409 -0.035184 0.011951 -0.058011 -0.30547 14.35247 16.55597 -0.011775 -0.019740 0.019562 1.59071 20.59999 16.38655 0.011139 -0.022847 0.068191 6.06113 4.89212 9.05119 -0.007105 -0.040596 -0.000925 1.48138 18.42831 19.43393 -0.015959 -0.167871 0.142674 4.79672 10.24161 18.45509 0.033939 -0.007827 -0.078515 0.37418 20.81049 17.32047 -0.019982 -0.017716 -0.014030 7.44198 4.60364 8.41047 -0.026621 0.009001 0.001189 0.52603 18.06438 20.59542 -0.098048 0.139564 -0.103385 6.28104 9.78058 18.49129 -0.038526 -0.058961 -0.063734 6.68598 23.19667 13.82550 -0.025742 0.005777 -0.009489 0.56393 2.32622 11.77548 -0.020771 0.046045 -0.108578 -0.29985 12.18153 15.16577 -0.008983 -0.016189 -0.047846 5.19825 23.55463 13.52333 0.005204 -0.012727 -0.019796 1.85678 1.56213 12.24899 -0.096548 -0.128528 -0.007213 1.22178 12.46991 14.84409 -0.011628 0.003741 0.035915 0.04052 21.17433 11.83625 -0.065028 -0.039700 0.031957 7.63774 4.40101 13.80303 -0.003030 -0.075966 0.034941 -0.38364 13.85796 21.27790 -0.022295 -0.182414 0.160194 6.50148 14.48333 16.78305 0.001915 -0.015281 0.052834 0.23383 21.03474 13.37813 -0.002746 0.042246 -0.035931 7.22126 4.31937 12.30071 0.081688 0.006404 0.040403 -0.47249 15.34428 20.71568 0.129619 -0.086013 -0.145357 6.13580 12.98421 17.05056 -0.021949 0.006573 -0.001514 1.51167 20.91813 8.91820 -0.027684 0.016943 0.034472 4.99915 17.39178 16.62073 0.001272 0.009294 0.050376 2.72373 19.95748 8.66908 -0.065357 0.029751 -0.058529 3.60643 18.06838 16.99041 0.028993 0.010742 0.011470 6.73883 1.45813 13.95651 -0.001477 0.026197 -0.011580 7.46072 0.23508 13.29727 0.025587 -0.046094 0.082107 6.20752 6.34037 18.43936 0.031483 0.103199 0.008295 0.99021 8.91057 19.63093 0.127171 0.041632 0.002705 5.90461 7.87637 18.60216 -0.088026 0.003255 -0.007267 1.29999 7.32296 19.99140 -0.132286 -0.028832 0.045477 1.55820 2.22559 17.78755 -0.005440 0.039963 0.011509 0.74909 1.61951 16.55597 -0.011775 -0.019740 0.019562 3.74216 22.97457 18.45509 0.033939 -0.007827 -0.078515 5.22648 22.51353 18.49129 -0.038526 -0.058961 -0.063734 -1.35441 24.91449 15.16577 -0.008983 -0.016189 -0.047846 0.16722 25.20287 14.84409 -0.011628 0.003741 0.035915 7.55604 1.75038 16.78305 0.001915 -0.015281 0.052834 7.19036 0.25126 17.05056 -0.021949 0.006573 -0.001514 6.05371 4.65882 16.62073 0.001272 0.009294 0.050376 4.66099 5.33542 16.99041 0.028993 0.010742 0.011470 8.78732 7.96451 9.23900 0.036454 0.048552 -0.039175 4.68137 9.95248 10.27740 -0.012096 -0.020032 0.031123 5.71179 6.65067 14.22324 0.021553 0.011226 -0.047670 1.90290 18.99624 11.29265 -0.065723 -0.003294 -0.040564 5.74749 2.62353 18.91713 -0.009467 0.111396 -0.015142 7.73276 20.69746 9.23900 0.036454 0.048552 -0.039175 -0.87247 17.39823 16.71533 -0.062345 -0.017213 -0.023844 3.62681 22.68543 10.27740 -0.012096 -0.020032 0.031123 2.68691 15.65733 15.30592 -0.002865 0.024582 -0.027141 4.65723 19.38363 14.22324 0.021553 0.011226 -0.047670 2.95746 6.26329 11.29265 -0.065723 -0.003294 -0.040564 4.69293 15.35648 18.91713 -0.009467 0.111396 -0.015142 1.73761 12.75071 18.97144 -0.033709 -0.026257 -0.050637 0.18208 4.66528 16.71533 -0.062345 -0.017213 -0.023844 3.74147 2.92437 15.30592 -0.002865 0.024582 -0.027141 2.79217 0.01776 18.97144 -0.033709 -0.026257 -0.050637 1.56645 9.66905 10.30913 0.038409 -0.054105 -0.024879 7.63552 10.46888 11.15403 0.017689 -0.020475 -0.024169 2.93360 5.93441 15.57689 0.001734 0.062143 -0.045443 4.72565 19.74354 9.74268 0.018879 -0.058977 0.033134 2.81336 3.57951 18.34597 0.059715 -0.001461 -0.029548 0.51189 22.40200 10.30913 0.038409 -0.054105 -0.024879 5.92429 15.98398 15.42373 -0.021148 0.008517 0.012350 6.58096 23.20184 11.15403 0.017689 -0.020475 -0.024169 -0.32416 14.91181 14.55259 0.044056 -0.022942 0.012148 1.87905 18.66737 15.57689 0.001734 0.062143 -0.045443 5.78020 7.01059 9.74268 0.018879 -0.058977 0.033134 1.75880 16.31247 18.34597 0.059715 -0.001461 -0.029548 4.33775 11.71736 20.00138 0.003055 -0.047749 0.041584 6.97885 3.25103 15.42373 -0.021148 0.008517 0.012350 0.73040 2.17886 14.55259 0.044056 -0.022942 0.012148 3.28319 24.45031 20.00138 0.003055 -0.047749 0.041584 ----------------------------------------------------------------------------------- total drift: 0.276673 -0.019721 -0.109564 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.0505974207 eV energy without entropy= -1370.0505974207 energy(sigma->0) = -1370.05059742 d Force = 0.7956000E-01[ 0.350E-01, 0.124E+00] d Energy = 0.8049069E-01-0.931E-03 d Force = 0.2175627E+02[ 0.223E+02, 0.213E+02] d Ewald = 0.2175480E+02 0.147E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.080491 1 .order -0.079560 -0.124097 -0.035023 (g-gl).g = 0.242E+00 g.g = 0.284E+00 gl.gl = 0.340E+00 g(Force) = 0.284E+00 g(Stress)= 0.000E+00 ortho = 0.602E-02 gamma = 0.71132 trial = 0.43022 opt step = 0.58606 (harmonic = 0.59937) maximal distance =0.02487143 next E = -1370.056985 (d E = -0.08688) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3149807E-03 (-0.3746547E+00) number of electron 1120.0000139 magnetization augmentation part 70.0467164 magnetization free energy = -0.134930057172E+04 energy without entropy= -0.134930057172E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.7826175E-02 (-0.8711529E-02) number of electron 1120.0000139 magnetization augmentation part 70.0491250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0371 1.0371 free energy = -0.134930839790E+04 energy without entropy= -0.134930839790E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4876015E-03 (-0.2337322E-03) number of electron 1120.0000139 magnetization augmentation part 70.0463691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 1.0609 1.8229 free energy = -0.134930791030E+04 energy without entropy= -0.134930791030E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.8110903E-04 (-0.1096085E-03) number of electron 1120.0000139 magnetization augmentation part 70.0456796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4222 2.2232 1.0217 1.0217 free energy = -0.134930782919E+04 energy without entropy= -0.134930782919E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.4175166E-04 (-0.2223799E-04) number of electron 1120.0000139 magnetization augmentation part 70.0456796 magnetization free energy = -0.134930787094E+04 energy without entropy= -0.134930787094E+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 -43.3884 2 -42.7946 3 -43.3884 4 -42.8158 5 -42.8966 6 -42.8889 7 -42.8521 8 -42.7946 9 -42.6433 10 -42.8158 11 -42.8966 12 -42.9279 13 -42.8889 14 -42.8521 15 -42.6433 16 -42.9279 17 -98.1217 18 -98.8476 19 -98.6618 20 -97.9327 21 -98.1217 22 -98.5159 23 -98.8590 24 -98.8476 25 -98.6618 26 -97.9327 27 -98.7978 28 -98.5159 29 -98.8590 30 -98.5955 31 -98.7978 32 -98.5955 33 -77.6885 34 -77.9057 35 -77.9016 36 -77.3126 37 -78.8909 38 -77.6885 39 -78.0790 40 -78.4878 41 -78.3583 42 -78.2899 43 -77.5561 44 -78.3563 45 -78.3070 46 -77.1846 47 -78.4899 48 -78.0107 49 -77.7851 50 -77.9057 51 -78.2059 52 -78.4341 53 -77.9016 54 -78.1676 55 -78.6012 56 -78.3836 57 -78.2580 58 -77.6247 59 -77.3126 60 -77.8456 61 -78.1969 62 -78.7520 63 -78.7226 64 -78.7705 65 -78.8933 66 -78.6363 67 -78.3652 68 -78.1725 69 -78.8909 70 -79.0147 71 -79.4279 72 -78.6378 73 -78.7168 74 -78.9281 75 -77.6108 76 -78.0790 77 -78.4878 78 -78.1331 79 -78.3583 80 -78.2899 81 -77.5561 82 -78.3001 83 -78.3563 84 -78.3070 85 -77.1846 86 -78.3429 87 -78.4899 88 -78.0107 89 -77.7851 90 -78.4696 91 -78.2059 92 -78.4341 93 -78.2984 94 -78.1676 95 -78.6012 96 -78.2830 97 -78.3836 98 -78.2580 99 -77.6247 100 -78.3163 101 -77.8456 102 -78.1969 103 -77.9498 104 -78.7520 105 -78.8985 106 -78.5489 107 -78.5933 108 -78.7226 109 -78.7705 110 -78.8933 111 -78.6463 112 -78.6363 113 -78.3652 114 -78.1725 115 -78.7244 116 -79.0147 117 -79.4279 118 -79.3384 119 -78.6378 120 -78.7168 121 -78.9281 122 -78.7141 123 -77.6108 124 -78.5107 125 -78.1331 126 -78.3001 127 -78.3429 128 -78.4696 129 -78.2984 130 -78.2830 131 -78.3163 132 -77.9498 133 -78.8985 134 -78.5489 135 -78.5933 136 -78.6463 137 -78.7244 138 -79.3384 139 -78.7141 140 -78.5107 141 -42.6231 142 -42.2444 143 -41.8808 144 -42.4387 145 -42.0810 146 -42.0661 147 -41.5221 148 -41.7754 149 -42.2103 150 -43.0209 151 -41.9691 152 -41.9486 153 -41.8920 154 -42.3960 155 -41.7051 156 -41.5798 157 -42.6231 158 -42.6737 159 -43.0297 160 -42.2444 161 -42.4315 162 -42.9165 163 -41.6970 164 -42.2315 165 -43.1990 166 -42.1390 167 -42.0565 168 -41.4065 169 -41.4668 170 -41.4964 171 -41.8808 172 -42.4580 173 -42.4387 174 -42.7731 175 -41.6900 176 -42.7227 177 -42.1970 178 -41.0411 179 -42.0810 180 -42.0661 181 -41.5221 182 -41.7601 183 -41.7754 184 -42.2103 185 -43.0209 186 -42.1369 187 -41.9691 188 -41.9486 189 -41.8920 190 -41.8283 191 -42.3960 192 -41.7051 193 -41.5798 194 -42.1582 195 -42.6737 196 -43.0297 197 -43.0097 198 -42.4315 199 -42.9165 200 -42.6845 201 -41.6970 202 -42.2315 203 -43.1990 204 -42.1769 205 -42.1390 206 -42.0565 207 -41.4065 208 -42.1032 209 -41.4668 210 -42.0810 211 -41.4964 212 -42.1464 213 -42.4580 214 -42.7731 215 -41.6900 216 -42.7227 217 -42.1970 218 -41.0411 219 -41.7601 220 -42.1369 221 -41.8283 222 -42.1582 223 -43.0097 224 -42.6845 225 -42.1769 226 -42.1032 227 -42.0810 228 -42.1464 229 -39.3009 230 -38.5973 231 -38.7882 232 -38.6672 233 -38.7529 234 -39.3009 235 -38.9592 236 -38.5973 237 -38.7978 238 -38.7882 239 -38.6672 240 -38.7529 241 -38.8777 242 -38.9592 243 -38.7978 244 -38.8777 245 -96.6318 246 -96.3971 247 -97.0476 248 -96.9238 249 -96.6446 250 -96.6318 251 -97.3896 252 -96.3971 253 -97.0478 254 -97.0476 255 -96.9238 256 -96.6446 257 -96.2838 258 -97.3896 259 -97.0478 260 -96.2838 E-fermi : -3.5189 XC(G=0): -4.2138 alpha+bet : -3.4415 Fermi energy: -3.5189388851 k-point 1 : 0.0000 0.0000 0.0000 band 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0.021493 0.003239 0.069955 7.49401 24.65597 19.07133 -0.060567 0.049425 -0.069159 4.61086 0.93197 16.97887 -0.016091 0.069926 0.104942 6.61756 0.71741 13.32270 -0.042722 0.045671 0.030994 6.48589 7.16336 18.93726 -0.093517 0.036353 -0.089436 0.58729 8.04945 19.82147 -0.207697 -0.081896 -0.085283 0.92752 1.48245 17.52398 -0.067818 -0.099887 -0.021648 4.39304 22.40300 17.96047 -0.029760 0.035704 0.028436 -0.52991 24.50106 14.84268 0.046419 -0.041421 0.025928 7.62602 1.03361 17.46391 0.052952 0.056364 -0.096838 5.60197 5.25656 17.27336 -0.034986 -0.074598 0.045905 7.62570 13.00912 10.53257 -0.083716 -0.032967 0.036597 6.07506 12.99565 10.80859 -0.014708 -0.044091 0.032154 1.72978 11.48641 11.45447 -0.088437 0.089527 0.102038 1.13048 11.81007 12.86796 0.121703 -0.062716 -0.016337 6.97065 7.33450 11.40470 -0.053606 -0.044762 -0.025073 0.65003 18.08426 14.06370 -0.050276 0.012324 -0.017983 6.86722 0.16934 20.38641 -0.044184 0.014193 -0.062235 7.74166 8.59993 11.93408 -0.026049 -0.072477 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17.05193 12.30167 0.084837 0.006276 0.041734 0.58747 2.60929 20.71401 0.111282 -0.013273 -0.122603 2.56426 8.18420 8.91871 -0.023837 0.035431 0.040678 3.77626 7.22293 8.66719 -0.064584 0.035861 -0.055945 0.67522 24.21937 11.45447 -0.088437 0.089527 0.102038 5.68407 14.19172 13.95554 -0.002812 0.016064 -0.021796 0.07592 24.54302 12.86796 0.121703 -0.062716 -0.016337 6.40491 12.96648 13.30006 0.054251 -0.063005 0.082152 5.15147 19.07519 18.44204 0.035566 0.091884 0.004766 -0.06339 21.63969 19.62546 0.160561 0.085123 -0.002435 4.84975 20.61092 18.59770 -0.090240 0.018601 -0.003467 0.23986 20.05463 19.99714 -0.058524 -0.072515 0.039634 5.91609 20.06746 11.40470 -0.053606 -0.044762 -0.025073 1.70459 5.35131 14.06370 -0.050276 0.012324 -0.017983 5.81266 12.90229 20.38641 -0.044184 0.014193 -0.062235 0.50253 14.95922 17.78743 0.014901 0.062015 0.021184 6.68710 21.33288 11.93408 -0.026049 -0.072477 -0.011933 0.85293 4.08296 13.66072 0.004654 -0.032531 0.012003 6.53504 14.01880 21.30251 -0.041203 0.004195 -0.069807 -0.30440 14.35223 16.55595 -0.010806 -0.023135 0.035595 1.59084 20.59947 16.38798 0.019646 -0.033434 0.057683 6.06187 4.89051 9.05173 -0.028185 -0.004497 0.009509 1.48042 18.42991 19.43577 -0.004234 -0.176782 0.109196 4.79612 10.24069 18.45560 0.043031 -0.010066 -0.085473 0.37517 20.81129 17.32272 -0.005798 -0.008816 -0.024734 7.44375 4.60444 8.41019 -0.074391 -0.008139 0.012511 0.53265 18.06007 20.60024 -0.134166 0.116569 -0.096812 6.28189 9.78246 18.49226 -0.040638 -0.057822 -0.065363 6.68576 23.19625 13.82585 -0.025096 0.007881 -0.009310 0.56240 2.32731 11.77088 -0.110043 0.088648 -0.070119 -0.30017 12.18027 15.16378 -0.013081 -0.013750 -0.045036 5.19811 23.55385 13.52312 0.013645 -0.010934 -0.010568 1.85034 1.55901 12.24725 -0.074043 -0.150190 0.044250 1.22217 12.47042 14.84530 -0.014882 0.000985 0.036441 0.04043 21.17392 11.83525 -0.066458 -0.043997 0.040360 7.63837 4.39975 13.80400 -0.001601 -0.081077 0.044429 -0.38657 13.86032 21.27798 -0.032240 -0.231767 0.245084 6.50183 14.48236 16.78119 0.010562 -0.018754 0.075973 0.23456 21.03519 13.37730 -0.000509 0.046270 -0.030807 7.22192 4.31897 12.30167 0.084837 0.006276 0.041734 -0.46709 15.34224 20.71401 0.111282 -0.013273 -0.122603 6.13662 12.98509 17.04793 -0.030012 -0.025651 -0.000141 1.50970 20.91716 8.91871 -0.023837 0.035431 0.040678 5.00071 17.39284 16.62273 -0.012870 0.031057 0.075013 2.72171 19.95588 8.66719 -0.064584 0.035861 -0.055945 3.60723 18.07045 16.99028 0.055778 0.008878 0.021196 6.73863 1.45877 13.95554 -0.002812 0.016064 -0.021796 7.45947 0.23352 13.30006 0.054251 -0.063005 0.082152 6.20603 6.34223 18.44204 0.035566 0.091884 0.004766 0.99117 8.90674 19.62546 0.160561 0.085123 -0.002435 5.90431 7.87796 18.59770 -0.090240 0.018601 -0.003467 1.29442 7.32168 19.99714 -0.058524 -0.072515 0.039634 1.55709 2.22627 17.78743 0.014901 0.062015 0.021184 0.75016 1.61927 16.55595 -0.010806 -0.023135 0.035595 3.74156 22.97364 18.45560 0.043031 -0.010066 -0.085473 5.22733 22.51541 18.49226 -0.040638 -0.057822 -0.065363 -1.35473 24.91322 15.16378 -0.013081 -0.013750 -0.045036 0.16761 25.20337 14.84530 -0.014882 0.000985 0.036441 7.55639 1.74940 16.78119 0.010562 -0.018754 0.075973 7.19118 0.25214 17.04793 -0.030012 -0.025651 -0.000141 6.05526 4.65989 16.62273 -0.012870 0.031057 0.075013 4.66179 5.33750 16.99028 0.055778 0.008878 0.021196 8.78761 7.96552 9.23582 0.037411 0.051415 -0.029009 4.68258 9.95190 10.27630 -0.014724 -0.019956 0.034902 5.71303 6.65117 14.22216 0.020096 0.010933 -0.046470 1.90235 18.99615 11.29402 -0.066497 -0.003809 -0.043238 5.74622 2.62476 18.91742 -0.003113 0.113469 -0.017295 7.73306 20.69848 9.23582 0.037411 0.051415 -0.029009 -0.87490 17.39783 16.71498 -0.053268 -0.014764 -0.030126 3.62802 22.68486 10.27630 -0.014724 -0.019956 0.034902 2.68777 15.65786 15.30629 -0.006444 0.023760 -0.028273 4.65848 19.38413 14.22216 0.020096 0.010933 -0.046470 2.95691 6.26320 11.29402 -0.066497 -0.003809 -0.043238 4.69166 15.35771 18.91742 -0.003113 0.113469 -0.017295 1.73745 12.75148 18.97228 -0.034620 -0.027217 -0.050909 0.17966 4.66487 16.71498 -0.053268 -0.014764 -0.030126 3.74233 2.92490 15.30629 -0.006444 0.023760 -0.028273 2.79201 0.01853 18.97228 -0.034620 -0.027217 -0.050909 1.56698 9.66904 10.30933 0.038067 -0.054511 -0.028186 7.63738 10.46814 11.15531 0.015106 -0.024511 -0.026756 2.93538 5.93580 15.57748 0.001849 0.057860 -0.047711 4.72560 19.74277 9.74040 0.017732 -0.057185 0.030879 2.81171 3.57973 18.34411 0.065724 0.003179 -0.023047 0.51242 22.40200 10.30933 0.038067 -0.054511 -0.028186 5.92463 15.98443 15.42460 -0.024205 0.008615 0.013265 6.58282 23.20109 11.15531 0.015106 -0.024511 -0.026756 -0.32351 14.91254 14.55167 0.045227 -0.025863 0.017308 1.88082 18.66875 15.57748 0.001849 0.057860 -0.047711 5.78016 7.00982 9.74040 0.017732 -0.057185 0.030879 1.75715 16.31268 18.34411 0.065724 0.003179 -0.023047 4.33684 11.71668 20.00114 0.003942 -0.045940 0.043207 6.97919 3.25147 15.42460 -0.024205 0.008615 0.013265 0.73104 2.17958 14.55167 0.045227 -0.025863 0.017308 3.28228 24.44964 20.00114 0.003942 -0.045940 0.043207 ----------------------------------------------------------------------------------- total drift: 0.196459 -0.029057 0.000230 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.0577082988 eV energy without entropy= -1370.0577082988 energy(sigma->0) = -1370.05770830 d Force = 0.6828370E-02[ 0.970E-03, 0.127E-01] d Energy = 0.7110878E-02-0.283E-03 d Force = 0.8127396E+01[ 0.819E+01, 0.806E+01] d Ewald = 0.8127337E+01 0.593E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1336223E-01 (-0.2646133E+01) number of electron 1120.0000129 magnetization augmentation part 70.0670029 magnetization free energy = -0.134932119142E+04 energy without entropy= -0.134932119142E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5680864E-01 (-0.6280271E-01) number of electron 1120.0000129 magnetization augmentation part 70.0703691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0377 1.0377 free energy = -0.134937800007E+04 energy without entropy= -0.134937800007E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3758972E-02 (-0.1619922E-02) number of electron 1120.0000129 magnetization augmentation part 70.0662917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4404 1.0234 1.8574 free energy = -0.134937424109E+04 energy without entropy= -0.134937424109E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.9291759E-03 (-0.9336158E-03) number of electron 1120.0000129 magnetization augmentation part 70.0645524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 2.1723 0.9680 0.9680 free energy = -0.134937331192E+04 energy without entropy= -0.134937331192E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1095158E-04 (-0.1736977E-03) number of electron 1120.0000129 magnetization augmentation part 70.0652234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 2.4000 1.0741 1.0741 0.8261 free energy = -0.134937330097E+04 energy without entropy= -0.134937330097E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.3181060E-04 (-0.4239837E-04) number of electron 1120.0000129 magnetization augmentation part 70.0652234 magnetization free energy = -0.134937333278E+04 energy without entropy= -0.134937333278E+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 -43.4072 2 -42.8081 3 -43.4072 4 -42.8247 5 -42.8979 6 -42.8763 7 -42.8763 8 -42.8081 9 -42.6522 10 -42.8247 11 -42.8979 12 -42.9388 13 -42.8763 14 -42.8763 15 -42.6522 16 -42.9388 17 -98.1121 18 -98.8550 19 -98.6513 20 -97.9357 21 -98.1121 22 -98.5219 23 -98.8628 24 -98.8550 25 -98.6513 26 -97.9357 27 -98.7911 28 -98.5219 29 -98.8628 30 -98.6038 31 -98.7911 32 -98.6038 33 -77.6900 34 -77.9205 35 -77.9370 36 -77.2327 37 -78.8917 38 -77.6900 39 -78.0969 40 -78.5164 41 -78.3864 42 -78.3060 43 -77.5457 44 -78.3534 45 -78.3370 46 -77.1939 47 -78.5013 48 -77.9288 49 -77.7688 50 -77.9205 51 -78.2060 52 -78.4767 53 -77.9370 54 -78.1925 55 -78.6005 56 -78.3752 57 -78.2705 58 -77.6375 59 -77.2327 60 -77.8323 61 -78.1498 62 -78.7938 63 -78.7244 64 -78.7784 65 -78.8980 66 -78.6434 67 -78.3642 68 -78.1608 69 -78.8917 70 -79.0311 71 -79.4706 72 -78.6485 73 -78.7215 74 -78.9723 75 -77.6037 76 -78.0969 77 -78.5164 78 -78.1548 79 -78.3864 80 -78.3060 81 -77.5457 82 -78.3017 83 -78.3534 84 -78.3370 85 -77.1939 86 -78.3408 87 -78.5013 88 -77.9288 89 -77.7688 90 -78.4512 91 -78.2060 92 -78.4767 93 -78.3325 94 -78.1925 95 -78.6005 96 -78.2944 97 -78.3752 98 -78.2705 99 -77.6375 100 -78.3114 101 -77.8323 102 -78.1498 103 -77.9226 104 -78.7938 105 -78.9146 106 -78.5565 107 -78.5873 108 -78.7244 109 -78.7784 110 -78.8980 111 -78.6453 112 -78.6434 113 -78.3642 114 -78.1608 115 -78.7358 116 -79.0311 117 -79.4706 118 -79.3557 119 -78.6485 120 -78.7215 121 -78.9723 122 -78.7326 123 -77.6037 124 -78.5091 125 -78.1548 126 -78.3017 127 -78.3408 128 -78.4512 129 -78.3325 130 -78.2944 131 -78.3114 132 -77.9226 133 -78.9146 134 -78.5565 135 -78.5873 136 -78.6453 137 -78.7358 138 -79.3557 139 -78.7326 140 -78.5091 141 -42.6508 142 -42.2523 143 -41.9457 144 -42.4952 145 -42.0745 146 -42.0884 147 -41.5180 148 -41.7849 149 -42.1976 150 -43.0576 151 -41.9688 152 -41.9574 153 -41.9200 154 -42.4159 155 -41.7145 156 -41.6006 157 -42.6508 158 -42.6908 159 -43.0576 160 -42.2523 161 -42.4462 162 -42.9359 163 -41.7153 164 -42.2067 165 -43.1634 166 -42.1574 167 -42.0815 168 -41.5823 169 -41.4470 170 -41.5050 171 -41.9457 172 -42.4790 173 -42.4952 174 -42.7667 175 -41.7297 176 -42.6694 177 -42.2137 178 -41.0823 179 -42.0745 180 -42.0884 181 -41.5180 182 -41.7400 183 -41.7849 184 -42.1976 185 -43.0576 186 -42.1419 187 -41.9688 188 -41.9574 189 -41.9200 190 -41.8622 191 -42.4159 192 -41.7145 193 -41.6006 194 -42.1760 195 -42.6908 196 -43.0576 197 -43.0178 198 -42.4462 199 -42.9359 200 -42.7006 201 -41.7153 202 -42.2067 203 -43.1634 204 -42.2168 205 -42.1574 206 -42.0815 207 -41.5823 208 -42.1177 209 -41.4470 210 -42.0747 211 -41.5050 212 -42.1398 213 -42.4790 214 -42.7667 215 -41.7297 216 -42.6694 217 -42.2137 218 -41.0823 219 -41.7400 220 -42.1419 221 -41.8622 222 -42.1760 223 -43.0178 224 -42.7006 225 -42.2168 226 -42.1177 227 -42.0747 228 -42.1398 229 -39.2951 230 -38.5903 231 -38.7860 232 -38.6653 233 -38.7624 234 -39.2951 235 -38.9552 236 -38.5903 237 -38.7980 238 -38.7860 239 -38.6653 240 -38.7624 241 -38.8710 242 -38.9552 243 -38.7980 244 -38.8710 245 -96.6194 246 -96.3990 247 -97.0462 248 -96.9131 249 -96.6473 250 -96.6194 251 -97.3964 252 -96.3990 253 -97.0570 254 -97.0462 255 -96.9131 256 -96.6473 257 -96.2789 258 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0.070313 6.97036 7.32852 11.39885 -0.046139 -0.046503 -0.024036 0.65144 18.08662 14.06688 -0.005737 0.037247 0.019363 6.86256 0.17171 20.38397 -0.031947 0.018061 -0.043860 7.73996 8.59407 11.92949 -0.019200 -0.047894 -0.013002 -0.19645 16.81688 13.66063 0.015915 0.031301 -0.003973 7.58642 1.29193 21.29712 -0.048871 0.041800 0.049309 2.64615 7.86452 16.39271 0.017103 -0.033681 0.056486 5.00847 17.61948 9.05325 -0.027443 0.033897 -0.000666 2.53257 5.69690 19.44267 0.043676 -0.192850 -0.004045 1.43201 8.08007 17.32761 -0.040829 -0.028093 -0.010818 6.39182 17.33916 8.40977 0.033299 0.066669 -0.013888 1.60021 5.31929 20.60973 -0.226602 0.050544 -0.055323 8.67464 0.27347 10.53534 0.018847 -0.087955 0.010428 7.73924 10.46245 13.82648 -0.011637 0.004469 -0.016560 -0.49830 15.06485 11.75821 -0.106349 0.076890 -0.075264 7.12872 0.26686 10.81190 -0.026211 -0.035107 0.028612 6.25266 10.81877 13.52237 0.002305 -0.011319 -0.012914 0.77859 14.28111 12.24401 -0.096911 -0.138211 0.010754 1.09329 8.43899 11.83373 -0.056612 -0.008805 0.004479 6.58528 17.12783 13.80735 0.008694 -0.032437 -0.025855 0.66020 1.12791 21.28360 -0.005782 -0.062375 0.028943 1.29086 8.30438 13.37460 0.008365 0.053894 -0.010877 6.17085 17.05112 12.30493 0.046715 -0.021348 -0.002844 0.60301 2.60406 20.70725 0.047134 0.273734 -0.001769 2.55897 8.18263 8.92086 -0.003958 0.007127 0.032994 3.76994 7.21986 8.66135 -0.023159 0.043889 -0.049060 0.66709 24.23477 11.45394 -0.077529 0.020664 0.039712 5.68352 14.19361 13.95271 -0.001551 0.035273 -0.008654 0.09284 24.52541 12.88093 0.024391 -0.101419 0.070313 6.40311 12.96132 13.30862 -0.009027 -0.032974 0.087057 5.14866 19.08174 18.44865 0.005997 -0.009069 -0.050120 -0.05750 21.63232 19.61218 0.083001 -0.090719 0.050531 4.84703 20.61519 18.58683 -0.119223 0.073939 -0.011360 0.22507 20.04991 20.01188 0.063246 -0.146327 0.012920 5.91580 20.06147 11.39885 -0.046139 -0.046503 -0.024036 1.70600 5.35367 14.06688 -0.005737 0.037247 0.019363 5.80800 12.90466 20.38397 -0.031947 0.018061 -0.043860 0.50019 14.96222 17.78762 -0.005042 0.022070 0.019701 6.68540 21.32703 11.92949 -0.019200 -0.047894 -0.013002 0.85811 4.08393 13.66063 0.015915 0.031301 -0.003973 6.53186 14.02488 21.29712 -0.048871 0.041800 0.049309 -0.30206 14.35114 16.55668 -0.021381 -0.031923 0.034946 1.59159 20.59747 16.39271 0.017103 -0.033681 0.056486 6.06303 4.88653 9.05325 -0.027443 0.033897 -0.000666 1.47802 18.42985 19.44267 0.043676 -0.192850 -0.004045 4.79563 10.23824 18.45495 -0.001423 0.043933 -0.041495 0.37745 20.81303 17.32761 -0.040829 -0.028093 -0.010818 7.44638 4.60620 8.40977 0.033299 0.066669 -0.013888 0.54565 18.05225 20.60973 -0.226602 0.050544 -0.055323 6.28303 9.78572 18.49317 0.009815 -0.042124 -0.023273 6.68468 23.19540 13.82648 -0.011637 0.004469 -0.016560 0.55626 2.33189 11.75821 -0.106349 0.076890 -0.075264 -0.30122 12.17690 15.15797 0.010865 -0.028961 -0.048658 5.19810 23.55173 13.52237 0.002305 -0.011319 -0.012914 1.83315 1.54815 12.24401 -0.096911 -0.138211 0.010754 1.22277 12.47166 14.84903 -0.029813 -0.003244 0.035850 0.03874 21.17194 11.83373 -0.056612 -0.008805 0.004479 7.63984 4.39488 13.80735 0.008694 -0.032437 -0.025855 -0.39436 13.86087 21.28360 -0.005782 -0.062375 0.028943 6.50290 14.47958 16.77840 0.013442 0.070969 0.022086 0.23630 21.03734 13.37460 0.008365 0.053894 -0.010877 7.22540 4.31816 12.30493 0.046715 -0.021348 -0.002844 -0.45155 15.33701 20.70725 0.047134 0.273734 -0.001769 6.13793 12.98666 17.04159 -0.033529 -0.047332 0.021296 1.50441 20.91558 8.92086 -0.003958 0.007127 0.032994 5.00418 17.39611 16.62924 -0.029181 0.051900 0.097676 2.71538 19.95281 8.66135 -0.023159 0.043889 -0.049060 3.61041 18.07566 16.99042 0.062191 0.005651 0.028322 6.73808 1.46066 13.95271 -0.001551 0.035273 -0.008654 7.45767 0.22837 13.30862 -0.009027 -0.032974 0.087057 6.20322 6.34879 18.44865 0.005997 -0.009069 -0.050120 0.99706 8.89936 19.61218 0.083001 -0.090719 0.050531 5.90159 7.88223 18.58683 -0.119223 0.073939 -0.011360 1.27963 7.31695 20.01188 0.063246 -0.146327 0.012920 1.55475 2.22927 17.78762 -0.005042 0.022070 0.019701 0.75250 1.61818 16.55668 -0.021381 -0.031923 0.034946 3.74107 22.97119 18.45495 -0.001423 0.043933 -0.041495 5.22847 22.51868 18.49317 0.009815 -0.042124 -0.023273 -1.35578 24.90986 15.15797 0.010865 -0.028961 -0.048658 0.16822 25.20462 14.84903 -0.029813 -0.003244 0.035850 7.55746 1.74662 16.77840 0.013442 0.070969 0.022086 7.19249 0.25371 17.04159 -0.033529 -0.047332 0.021296 6.05874 4.66315 16.62924 -0.029181 0.051900 0.097676 4.66497 5.34271 16.99042 0.062191 0.005651 0.028322 8.78916 7.96911 9.22749 0.039072 0.036002 -0.024391 4.68519 9.95006 10.27442 -0.020708 -0.012404 0.030811 5.71649 6.65262 14.21851 0.018739 0.007275 -0.049024 1.89955 18.99585 11.29636 -0.054665 -0.001189 -0.042041 5.74308 2.63026 18.91772 0.001274 0.101446 -0.024665 7.73460 20.70207 9.22749 0.039072 0.036002 -0.024391 -0.88195 17.39651 16.71348 -0.039860 -0.006282 -0.035497 3.63063 22.68302 10.27442 -0.020708 -0.012404 0.030811 2.68972 15.65966 15.30655 -0.009819 0.032779 -0.028374 4.66193 19.38557 14.21851 0.018739 0.007275 -0.049024 2.95411 6.26289 11.29636 -0.054665 -0.001189 -0.042041 4.68852 15.36322 18.91772 0.001274 0.101446 -0.024665 1.73630 12.75273 18.97317 -0.033607 -0.028715 -0.050032 0.17261 4.66355 16.71348 -0.039860 -0.006282 -0.035497 3.74428 2.92671 15.30655 -0.009819 0.032779 -0.028374 2.79086 0.01978 18.97317 -0.033607 -0.028715 -0.050032 1.56910 9.66781 10.30917 0.032221 -0.050266 -0.027882 7.64221 10.46580 11.15781 0.007633 -0.020992 -0.027212 2.93971 5.94043 15.57784 0.004208 0.052608 -0.040081 4.72589 19.73963 9.73557 0.012584 -0.051391 0.035827 2.80918 3.58032 18.33911 0.061164 0.006132 -0.012791 0.51455 22.40076 10.30917 0.032221 -0.050266 -0.027882 5.92493 15.98570 15.42700 -0.025105 0.012672 0.007528 6.58765 23.19876 11.15781 0.007633 -0.020992 -0.027212 -0.32096 14.91372 14.54983 0.046249 -0.029200 0.013347 1.88516 18.67339 15.57784 0.004208 0.052608 -0.040081 5.78045 7.00668 9.73557 0.012584 -0.051391 0.035827 1.75462 16.31327 18.33911 0.061164 0.006132 -0.012791 4.33473 11.71403 20.00154 0.008953 -0.032513 0.050207 6.97949 3.25275 15.42700 -0.025105 0.012672 0.007528 0.73360 2.18076 14.54983 0.046249 -0.029200 0.013347 3.28017 24.44699 20.00154 0.008953 -0.032513 0.050207 ----------------------------------------------------------------------------------- total drift: 0.264990 -0.014241 -0.091783 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.1244355411 eV energy without entropy= -1370.1244355411 energy(sigma->0) = -1370.12443554 d Force = 0.6638883E-01[ 0.263E-01, 0.106E+00] d Energy = 0.6672724E-01-0.338E-03 d Force =-0.6602993E+01[-0.623E+01,-0.697E+01] d Ewald =-0.6603713E+01 0.720E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.066727 1 .order -0.066389 -0.106475 -0.026303 (g-gl).g = 0.232E+00 g.g = 0.226E+00 gl.gl = 0.284E+00 g(Force) = 0.226E+00 g(Stress)= 0.000E+00 ortho = 0.622E-02 gamma = 0.81666 trial = 0.46139 opt step = 0.61276 (harmonic = 0.61276) maximal distance =0.02246220 next E = -1370.128412 (d E = -0.07070) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1209357E-02 (-0.2855017E+00) number of electron 1120.0000123 magnetization augmentation part 70.0715337 magnetization free energy = -0.134937209161E+04 energy without entropy= -0.134937209161E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6131740E-02 (-0.6761026E-02) number of electron 1120.0000123 magnetization augmentation part 70.0721655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0460 1.0460 free energy = -0.134937822335E+04 energy without entropy= -0.134937822335E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3833973E-03 (-0.1701178E-03) number of electron 1120.0000123 magnetization augmentation part 70.0716357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 1.0244 1.9073 free energy = -0.134937783995E+04 energy without entropy= -0.134937783995E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.7689190E-04 (-0.9614460E-04) number of electron 1120.0000123 magnetization augmentation part 70.0716357 magnetization free energy = -0.134937776306E+04 energy without entropy= -0.134937776306E+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 -43.4149 2 -42.8127 3 -43.4149 4 -42.8290 5 -42.8986 6 -42.8720 7 -42.8859 8 -42.8127 9 -42.6560 10 -42.8290 11 -42.8986 12 -42.9434 13 -42.8720 14 -42.8859 15 -42.6560 16 -42.9434 17 -98.1094 18 -98.8581 19 -98.6480 20 -97.9399 21 -98.1094 22 -98.5246 23 -98.8649 24 -98.8581 25 -98.6480 26 -97.9399 27 -98.7895 28 -98.5246 29 -98.8649 30 -98.6077 31 -98.7895 32 -98.6077 33 -77.6941 34 -77.9289 35 -77.9452 36 -77.2039 37 -78.8931 38 -77.6941 39 -78.1028 40 -78.5275 41 -78.3947 42 -78.3111 43 -77.5508 44 -78.3535 45 -78.3475 46 -77.2030 47 -78.5044 48 -77.8999 49 -77.7539 50 -77.9289 51 -78.2084 52 -78.4899 53 -77.9452 54 -78.2010 55 -78.6023 56 -78.3760 57 -78.2778 58 -77.6377 59 -77.2039 60 -77.8300 61 -78.1374 62 -78.8084 63 -78.7260 64 -78.7833 65 -78.9026 66 -78.6453 67 -78.3633 68 -78.1589 69 -78.8931 70 -79.0379 71 -79.4848 72 -78.6523 73 -78.7248 74 -78.9883 75 -77.5977 76 -78.1028 77 -78.5275 78 -78.1589 79 -78.3947 80 -78.3111 81 -77.5508 82 -78.3051 83 -78.3535 84 -78.3475 85 -77.2030 86 -78.3334 87 -78.5044 88 -77.8999 89 -77.7539 90 -78.4504 91 -78.2084 92 -78.4899 93 -78.3469 94 -78.2010 95 -78.6023 96 -78.3032 97 -78.3760 98 -78.2778 99 -77.6377 100 -78.3116 101 -77.8300 102 -78.1374 103 -77.9148 104 -78.8084 105 -78.9219 106 -78.5596 107 -78.5836 108 -78.7260 109 -78.7833 110 -78.9026 111 -78.6450 112 -78.6453 113 -78.3633 114 -78.1589 115 -78.7400 116 -79.0379 117 -79.4848 118 -79.3626 119 -78.6523 120 -78.7248 121 -78.9883 122 -78.7390 123 -77.5977 124 -78.5064 125 -78.1589 126 -78.3051 127 -78.3334 128 -78.4504 129 -78.3469 130 -78.3032 131 -78.3116 132 -77.9148 133 -78.9219 134 -78.5596 135 -78.5836 136 -78.6450 137 -78.7400 138 -79.3626 139 -78.7390 140 -78.5064 141 -42.6609 142 -42.2556 143 -41.9670 144 -42.5149 145 -42.0723 146 -42.0973 147 -41.5178 148 -41.7875 149 -42.1941 150 -43.0711 151 -41.9693 152 -41.9585 153 -41.9298 154 -42.4232 155 -41.7175 156 -41.6087 157 -42.6609 158 -42.6978 159 -43.0689 160 -42.2556 161 -42.4525 162 -42.9425 163 -41.7215 164 -42.1996 165 -43.1526 166 -42.1639 167 -42.0905 168 -41.6443 169 -41.4390 170 -41.5056 171 -41.9670 172 -42.4878 173 -42.5149 174 -42.7662 175 -41.7428 176 -42.6499 177 -42.2203 178 -41.0958 179 -42.0723 180 -42.0973 181 -41.5178 182 -41.7342 183 -41.7875 184 -42.1941 185 -43.0711 186 -42.1447 187 -41.9693 188 -41.9585 189 -41.9298 190 -41.8738 191 -42.4232 192 -41.7175 193 -41.6087 194 -42.1827 195 -42.6977 196 -43.0689 197 -43.0221 198 -42.4525 199 -42.9425 200 -42.7079 201 -41.7215 202 -42.1996 203 -43.1526 204 -42.2312 205 -42.1639 206 -42.0905 207 -41.6443 208 -42.1237 209 -41.4390 210 -42.0722 211 -41.5056 212 -42.1371 213 -42.4878 214 -42.7662 215 -41.7428 216 -42.6499 217 -42.2203 218 -41.0958 219 -41.7342 220 -42.1447 221 -41.8738 222 -42.1827 223 -43.0221 224 -42.7079 225 -42.2312 226 -42.1237 227 -42.0722 228 -42.1371 229 -39.2914 230 -38.5869 231 -38.7854 232 -38.6646 233 -38.7668 234 -39.2914 235 -38.9545 236 -38.5869 237 -38.7992 238 -38.7854 239 -38.6646 240 -38.7668 241 -38.8693 242 -38.9545 243 -38.7992 244 -38.8693 245 -96.6152 246 -96.3997 247 -97.0467 248 -96.9088 249 -96.6494 250 -96.6152 251 -97.3998 252 -96.3997 253 -97.0614 254 -97.0467 255 -96.9088 256 -96.6494 257 -96.2779 258 -97.3998 259 -97.0614 260 -96.2779 E-fermi : -3.5217 XC(G=0): -4.2154 alpha+bet : -3.4415 Fermi energy: -3.5217144705 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9965 2.00000 2 -31.9965 2.00000 3 -31.6749 2.00000 4 -31.6749 2.00000 5 -31.5987 2.00000 6 -31.5987 2.00000 7 -31.5353 2.00000 8 -31.5353 2.00000 9 -31.5142 2.00000 10 -31.5142 2.00000 11 -31.4888 2.00000 12 -31.4888 2.00000 13 -31.3908 2.00000 14 -31.3908 2.00000 15 -31.3116 2.00000 16 -31.3116 2.00000 17 -27.2794 2.00000 18 -27.2794 2.00000 19 -27.2398 2.00000 20 -27.2397 2.00000 21 -27.1581 2.00000 22 -27.1581 2.00000 23 -27.0122 2.00000 24 -27.0122 2.00000 25 -26.9763 2.00000 26 -26.9763 2.00000 27 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-0.035328 -0.062893 5.60119 5.25175 17.28800 -0.029441 -0.098919 -0.050651 7.61823 13.00554 10.53625 0.052083 -0.106181 0.001884 6.07386 13.00118 10.81298 -0.029784 -0.032096 0.027035 1.71899 11.50687 11.45376 -0.074040 -0.001365 0.019406 1.15295 11.78668 12.88519 -0.002066 -0.113759 0.093524 6.97026 7.32656 11.39693 -0.043630 -0.046569 -0.024020 0.65191 18.08739 14.06792 0.008515 0.045313 0.031098 6.86103 0.17249 20.38317 -0.027922 0.019052 -0.038294 7.73941 8.59215 11.92798 -0.016744 -0.040198 -0.013104 -0.19475 16.81720 13.66060 0.019820 0.052917 -0.009657 7.58538 1.29393 21.29535 -0.051480 0.054519 0.087589 2.64640 7.86386 16.39426 0.016450 -0.033690 0.055463 5.00885 17.61818 9.05375 -0.027355 0.046963 -0.003941 2.53178 5.69687 19.44493 0.059927 -0.197309 -0.040881 1.43276 8.08064 17.32922 -0.052005 -0.034172 -0.006316 6.39269 17.33973 8.40964 0.068205 0.091006 -0.022113 1.60448 5.31673 20.61284 -0.252345 0.033559 -0.043462 8.67279 0.27259 10.53625 0.052083 -0.106181 0.001884 7.73889 10.46217 13.82668 -0.006931 0.003346 -0.019232 -0.50031 15.06636 11.75405 -0.105295 0.073266 -0.076945 7.12842 0.26822 10.81298 -0.029784 -0.032096 0.027035 6.25266 10.81808 13.52212 -0.000823 -0.011323 -0.013926 0.77295 14.27754 12.24295 -0.104419 -0.133113 -0.002835 1.09274 8.43834 11.83324 -0.053180 0.002989 -0.007865 6.58576 17.12624 13.80844 0.012101 -0.015963 -0.049477 0.65765 1.12810 21.28545 0.004591 -0.006445 -0.041946 1.29143 8.30508 13.37371 0.011352 0.056116 -0.004775 6.17199 17.05085 12.30600 0.034617 -0.029871 -0.017977 0.60811 2.60234 20.70503 0.025356 0.378378 0.039171 2.55724 8.18211 8.92157 0.003479 -0.001471 0.030016 3.76786 7.21885 8.65944 -0.008265 0.047021 -0.047054 0.66443 24.23982 11.45376 -0.074040 -0.001365 0.019406 5.68335 14.19423 13.95178 -0.000734 0.042015 -0.004507 0.09839 24.51963 12.88519 -0.002066 -0.113759 0.093524 6.40252 12.95963 13.31144 -0.030245 -0.022393 0.088101 5.14774 19.08389 18.45081 -0.003028 -0.041931 -0.067600 -0.05556 21.62990 19.60783 0.057112 -0.148599 0.069354 4.84613 20.61659 18.58327 -0.127628 0.091214 -0.014322 0.22022 20.04836 20.01672 0.101991 -0.168436 0.004531 5.91570 20.05951 11.39693 -0.043630 -0.046569 -0.024020 1.70646 5.35444 14.06792 0.008515 0.045313 0.031098 5.80648 12.90544 20.38317 -0.027922 0.019052 -0.038294 0.49942 14.96321 17.78768 -0.011204 0.009291 0.019132 6.68485 21.32510 11.92798 -0.016744 -0.040198 -0.013104 0.85981 4.08424 13.66060 0.019820 0.052917 -0.009657 6.53082 14.02688 21.29535 -0.051480 0.054519 0.087589 -0.30130 14.35078 16.55693 -0.024370 -0.034665 0.034969 1.59184 20.59681 16.39426 0.016450 -0.033690 0.055463 6.06341 4.88522 9.05375 -0.027355 0.046963 -0.003941 1.47723 18.42983 19.44493 0.059927 -0.197309 -0.040881 4.79547 10.23743 18.45474 -0.015910 0.061186 -0.027282 0.37820 20.81360 17.32922 -0.052005 -0.034172 -0.006316 7.44725 4.60678 8.40964 0.068205 0.091006 -0.022113 0.54992 18.04968 20.61284 -0.252345 0.033559 -0.043462 6.28341 9.78679 18.49346 0.026142 -0.037077 -0.009530 6.68433 23.19512 13.82668 -0.006931 0.003346 -0.019232 0.55425 2.33340 11.75405 -0.105295 0.073266 -0.076945 -0.30157 12.17580 15.15606 0.019538 -0.034063 -0.050221 5.19810 23.55103 13.52212 -0.000823 -0.011323 -0.013926 1.82750 1.54459 12.24295 -0.104419 -0.133113 -0.002835 1.22297 12.47207 14.85026 -0.034593 -0.004543 0.035299 0.03818 21.17130 11.83324 -0.053180 0.002989 -0.007865 7.64032 4.39328 13.80844 0.012101 -0.015963 -0.049477 -0.39691 13.86105 21.28545 0.004591 -0.006445 -0.041946 6.50326 14.47866 16.77748 0.014137 0.101113 0.004187 0.23687 21.03804 13.37371 0.011352 0.056116 -0.004775 7.22655 4.31790 12.30600 0.034617 -0.029871 -0.017977 -0.44645 15.33530 20.70503 0.025356 0.378378 0.039171 6.13836 12.98717 17.03951 -0.034577 -0.053940 0.028826 1.50268 20.91507 8.92157 0.003479 -0.001471 0.030016 5.00532 17.39718 16.63138 -0.034199 0.059539 0.104680 2.71330 19.95180 8.65944 -0.008265 0.047021 -0.047054 3.61145 18.07737 16.99046 0.065560 0.005001 0.030103 6.73790 1.46128 13.95178 -0.000734 0.042015 -0.004507 7.45707 0.22667 13.31144 -0.030245 -0.022393 0.088101 6.20229 6.35094 18.45081 -0.003028 -0.041931 -0.067600 0.99900 8.89694 19.60783 0.057112 -0.148599 0.069354 5.90069 7.88364 18.58327 -0.127628 0.091214 -0.014322 1.27478 7.31540 20.01672 0.101991 -0.168436 0.004531 1.55398 2.23026 17.78768 -0.011204 0.009291 0.019132 0.75326 1.61782 16.55693 -0.024370 -0.034665 0.034969 3.74091 22.97039 18.45474 -0.015910 0.061186 -0.027282 5.22885 22.51975 18.49346 0.026142 -0.037077 -0.009530 -1.35613 24.90875 15.15606 0.019538 -0.034063 -0.050221 0.16842 25.20502 14.85026 -0.034593 -0.004543 0.035299 7.55782 1.74571 16.77748 0.014137 0.101113 0.004187 7.19292 0.25422 17.03951 -0.034577 -0.053940 0.028826 6.05987 4.66422 16.63138 -0.034199 0.059539 0.104680 4.66601 5.34442 16.99046 0.065560 0.005001 0.030103 8.78967 7.97029 9.22476 0.040011 0.031091 -0.026482 4.68605 9.94946 10.27380 -0.023838 -0.009967 0.028099 5.71762 6.65309 14.21731 0.016357 0.007248 -0.050990 1.89863 18.99575 11.29713 -0.047557 -0.000807 -0.044777 5.74205 2.63207 18.91782 0.003308 0.098490 -0.027225 7.73511 20.70324 9.22476 0.040011 0.031091 -0.026482 -0.88426 17.39607 16.71299 -0.037674 -0.003901 -0.036960 3.63149 22.68242 10.27380 -0.023838 -0.009967 0.028099 2.69036 15.66025 15.30663 -0.007930 0.033503 -0.028104 4.66306 19.38605 14.21731 0.016357 0.007248 -0.050990 2.95319 6.26279 11.29713 -0.047557 -0.000807 -0.044777 4.68749 15.36502 18.91782 0.003308 0.098490 -0.027225 1.73592 12.75314 18.97346 -0.032074 -0.028174 -0.048660 0.17030 4.66312 16.71299 -0.037674 -0.003901 -0.036960 3.74492 2.92730 15.30663 -0.007930 0.033503 -0.028104 2.79048 0.02019 18.97346 -0.032074 -0.028174 -0.048660 1.56980 9.66740 10.30911 0.029672 -0.047754 -0.027103 7.64380 10.46503 11.15863 0.003361 -0.018098 -0.028063 2.94114 5.94196 15.57795 0.003788 0.049607 -0.037930 4.72598 19.73860 9.73399 0.011281 -0.048405 0.039293 2.80835 3.58051 18.33747 0.061052 0.007056 -0.007236 0.51524 22.40036 10.30911 0.029672 -0.047754 -0.027103 5.92503 15.98612 15.42779 -0.025190 0.012889 0.004154 6.58924 23.19799 11.15863 0.003361 -0.018098 -0.028063 -0.32012 14.91411 14.54922 0.045928 -0.030996 0.012314 1.88658 18.67491 15.57795 0.003788 0.049607 -0.037930 5.78054 7.00565 9.73399 0.011281 -0.048405 0.039293 1.75379 16.31347 18.33747 0.061052 0.007056 -0.007236 4.33403 11.71316 20.00167 0.012289 -0.026290 0.051961 6.97959 3.25317 15.42779 -0.025190 0.012889 0.004154 0.73444 2.18115 14.54922 0.045928 -0.030996 0.012314 3.27947 24.44612 20.00167 0.012289 -0.026290 0.051961 ----------------------------------------------------------------------------------- total drift: 0.211830 -0.046225 -0.064642 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.1292230745 eV energy without entropy= -1370.1292230745 energy(sigma->0) = -1370.12922307 d Force = 0.4056555E-02[-0.516E-03, 0.863E-02] d Energy = 0.4787533E-02-0.731E-03 d Force =-0.2003968E+01[-0.196E+01,-0.204E+01] d Ewald =-0.2003987E+01 0.193E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2550566E-01 (-0.2259848E+01) number of electron 1120.0000106 magnetization augmentation part 70.0782008 magnetization free energy = -0.134940334561E+04 energy without entropy= -0.134940334561E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4562160E-01 (-0.5106183E-01) number of electron 1120.0000106 magnetization augmentation part 70.0773842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 0.9583 free energy = -0.134944896721E+04 energy without entropy= -0.134944896721E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2655025E-02 (-0.1304656E-02) number of electron 1120.0000106 magnetization augmentation part 70.0771107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4051 1.0476 1.7625 free energy = -0.134944631218E+04 energy without entropy= -0.134944631218E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7295838E-03 (-0.8772648E-03) number of electron 1120.0000106 magnetization augmentation part 70.0777067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 2.0878 0.9494 0.9494 free energy = -0.134944558260E+04 energy without entropy= -0.134944558260E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.2532080E-04 (-0.1612495E-03) number of electron 1120.0000106 magnetization augmentation part 70.0769046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 2.4383 1.0469 1.0469 0.8337 free energy = -0.134944555728E+04 energy without entropy= -0.134944555728E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2676387E-04 (-0.4297419E-04) number of electron 1120.0000106 magnetization augmentation part 70.0769046 magnetization free energy = -0.134944558404E+04 energy without entropy= -0.134944558404E+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 -43.3823 2 -42.8182 3 -43.3823 4 -42.8222 5 -42.8906 6 -42.8611 7 -42.8776 8 -42.8182 9 -42.6597 10 -42.8222 11 -42.8906 12 -42.9446 13 -42.8611 14 -42.8776 15 -42.6597 16 -42.9446 17 -98.0941 18 -98.8612 19 -98.6401 20 -97.9487 21 -98.0941 22 -98.5277 23 -98.8582 24 -98.8612 25 -98.6401 26 -97.9487 27 -98.7732 28 -98.5277 29 -98.8582 30 -98.6160 31 -98.7732 32 -98.6160 33 -77.6686 34 -77.9036 35 -77.9193 36 -77.2310 37 -78.8787 38 -77.6686 39 -78.1126 40 -78.5112 41 -78.3875 42 -78.3150 43 -77.5414 44 -78.3629 45 -78.3333 46 -77.2015 47 -78.5147 48 -77.9122 49 -77.7793 50 -77.9036 51 -78.1922 52 -78.4635 53 -77.9193 54 -78.2076 55 -78.6065 56 -78.3811 57 -78.2514 58 -77.6854 59 -77.2310 60 -77.8428 61 -78.1519 62 -78.8228 63 -78.7264 64 -78.7878 65 -78.9007 66 -78.6464 67 -78.3698 68 -78.1759 69 -78.8787 70 -79.0446 71 -79.4931 72 -78.6536 73 -78.7336 74 -78.9823 75 -77.5976 76 -78.1126 77 -78.5112 78 -78.1738 79 -78.3875 80 -78.3150 81 -77.5414 82 -78.2856 83 -78.3629 84 -78.3333 85 -77.2015 86 -78.3339 87 -78.5147 88 -77.9122 89 -77.7793 90 -78.4243 91 -78.1922 92 -78.4635 93 -78.3525 94 -78.2076 95 -78.6065 96 -78.2979 97 -78.3811 98 -78.2514 99 -77.6854 100 -78.2880 101 -77.8428 102 -78.1519 103 -77.9265 104 -78.8228 105 -78.9238 106 -78.5639 107 -78.5636 108 -78.7264 109 -78.7878 110 -78.9007 111 -78.6486 112 -78.6464 113 -78.3698 114 -78.1759 115 -78.7442 116 -79.0446 117 -79.4931 118 -79.3692 119 -78.6536 120 -78.7336 121 -78.9823 122 -78.7494 123 -77.5976 124 -78.5279 125 -78.1738 126 -78.2856 127 -78.3339 128 -78.4243 129 -78.3525 130 -78.2979 131 -78.2880 132 -77.9265 133 -78.9238 134 -78.5639 135 -78.5636 136 -78.6486 137 -78.7442 138 -79.3692 139 -78.7494 140 -78.5279 141 -42.6265 142 -42.2189 143 -41.9901 144 -42.4971 145 -42.0483 146 -42.1114 147 -41.5056 148 -41.8040 149 -42.1933 150 -43.0489 151 -41.9607 152 -41.9447 153 -41.9227 154 -42.4301 155 -41.7242 156 -41.6006 157 -42.6265 158 -42.7019 159 -43.0281 160 -42.2189 161 -42.4596 162 -42.9299 163 -41.7269 164 -42.2065 165 -43.1589 166 -42.1616 167 -42.1016 168 -41.6184 169 -41.4261 170 -41.5008 171 -41.9901 172 -42.4908 173 -42.4971 174 -42.7656 175 -41.7523 176 -42.6524 177 -42.2144 178 -41.0247 179 -42.0483 180 -42.1114 181 -41.5056 182 -41.7154 183 -41.8040 184 -42.1933 185 -43.0489 186 -42.1624 187 -41.9607 188 -41.9447 189 -41.9227 190 -41.8815 191 -42.4301 192 -41.7242 193 -41.6006 194 -42.1716 195 -42.7019 196 -43.0281 197 -43.0266 198 -42.4596 199 -42.9299 200 -42.7196 201 -41.7269 202 -42.2065 203 -43.1589 204 -42.2535 205 -42.1616 206 -42.1016 207 -41.6184 208 -42.1312 209 -41.4261 210 -42.1218 211 -41.5008 212 -42.1675 213 -42.4908 214 -42.7656 215 -41.7523 216 -42.6524 217 -42.2144 218 -41.0247 219 -41.7154 220 -42.1624 221 -41.8815 222 -42.1716 223 -43.0266 224 -42.7196 225 -42.2535 226 -42.1312 227 -42.1218 228 -42.1675 229 -39.2916 230 -38.5902 231 -38.7966 232 -38.6608 233 -38.7859 234 -39.2916 235 -38.9637 236 -38.5902 237 -38.8029 238 -38.7966 239 -38.6608 240 -38.7859 241 -38.8573 242 -38.9637 243 -38.8029 244 -38.8573 245 -96.6090 246 -96.4011 247 -97.0526 248 -96.9113 249 -96.6657 250 -96.6090 251 -97.4085 252 -96.4011 253 -97.0613 254 -97.0526 255 -96.9113 256 -96.6657 257 -96.2735 258 -97.4085 259 -97.0613 260 -96.2735 E-fermi : -3.5207 XC(G=0): -4.2152 alpha+bet : -3.4415 Fermi energy: -3.5206860447 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9963 2.00000 2 -31.9963 2.00000 3 -31.6843 2.00000 4 -31.6843 2.00000 5 -31.5871 2.00000 6 -31.5871 2.00000 7 -31.5390 2.00000 8 -31.5390 2.00000 9 -31.5252 2.00000 10 -31.5252 2.00000 11 -31.5074 2.00000 12 -31.5074 2.00000 13 -31.3871 2.00000 14 -31.3871 2.00000 15 -31.3146 2.00000 16 -31.3146 2.00000 17 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17.96008 -0.024353 -0.073734 -0.086789 -0.52210 24.49709 14.84712 -0.002088 -0.017172 0.027030 7.63764 1.03002 17.45146 -0.028505 -0.042940 -0.049681 5.60016 5.24689 17.29660 -0.021487 -0.034775 0.050775 7.61432 13.00135 10.53866 0.009536 -0.032636 0.006268 6.07256 13.00419 10.81631 0.012161 0.046910 0.012018 1.71068 11.52010 11.45365 -0.049969 -0.003184 0.010773 1.16747 11.76951 12.89800 0.039574 -0.067731 0.047425 6.96924 7.32059 11.39147 0.009942 -0.029595 0.018410 0.65327 18.09022 14.07121 0.032933 0.057652 0.049235 6.85653 0.17486 20.38039 -0.004821 0.025853 -0.033020 7.73765 8.58640 11.92379 -0.003960 0.008106 -0.017000 -0.18994 16.81896 13.66035 0.024728 0.069006 -0.013757 7.58173 1.30012 21.29226 -0.059804 0.018985 0.002315 2.64734 7.86154 16.39932 0.004927 -0.013499 0.061649 5.00936 17.61558 9.05499 0.017401 0.010225 -0.045304 2.53077 5.69334 19.45015 0.033698 -0.133414 -0.001887 1.43380 8.08154 17.33332 -0.066837 -0.034300 -0.003797 6.39616 17.34285 8.40889 0.062022 0.095199 -0.022302 1.61121 5.31059 20.62024 -0.256856 0.091700 -0.047375 8.66888 0.26839 10.53866 0.009536 -0.032636 0.006268 7.73783 10.46150 13.82689 -0.004005 0.006753 -0.016945 -0.50746 15.07160 11.74178 0.047989 -0.010686 -0.135820 7.12712 0.27124 10.81631 0.012161 0.046910 0.012018 6.25263 10.81605 13.52123 -0.022303 -0.010416 -0.022129 0.75630 14.26584 12.24012 -0.117798 -0.114502 -0.045417 1.09034 8.43669 11.83179 -0.049830 0.013365 -0.022498 6.58725 17.12177 13.81045 0.017189 -0.011155 -0.037718 0.65103 1.12845 21.28955 -0.007598 -0.020745 0.013793 1.29313 8.30792 13.37130 0.008123 0.050797 -0.001379 6.17560 17.04963 12.30849 0.035203 -0.023854 -0.021249 0.62193 2.60453 20.69991 0.031513 0.212020 0.031810 2.55275 8.18073 8.92395 0.009296 -0.020502 0.024869 3.76227 7.21704 8.65358 -0.039023 0.046967 -0.045264 0.65612 24.25305 11.45365 -0.049969 -0.003184 0.010773 5.68286 14.19660 13.94927 -0.000403 0.032295 -0.014383 0.11291 24.50247 12.89800 0.039574 -0.067731 0.047425 6.40043 12.95480 13.32037 -0.032056 -0.022287 0.093729 5.14526 19.08879 18.45530 -0.003820 -0.035315 -0.062508 -0.04948 21.62092 19.59763 0.072971 -0.064651 0.054932 4.84153 20.62188 18.57367 -0.112330 0.098552 -0.002760 0.20929 20.04132 20.02949 -0.009641 -0.036304 -0.073806 5.91468 20.05354 11.39147 0.009942 -0.029595 0.018410 1.70783 5.35727 14.07121 0.032933 0.057652 0.049235 5.80197 12.90782 20.38039 -0.004821 0.025853 -0.033020 0.49721 14.96596 17.78818 -0.045141 -0.049101 0.004739 6.68309 21.31935 11.92379 -0.003960 0.008106 -0.017000 0.86461 4.08601 13.66035 0.024728 0.069006 -0.013757 6.52717 14.03308 21.29226 -0.059804 0.018985 0.002315 -0.29971 14.34922 16.55818 -0.038581 -0.034845 -0.010999 1.59278 20.59450 16.39932 0.004927 -0.013499 0.061649 6.06392 4.88262 9.05499 0.017401 0.010225 -0.045304 1.47621 18.42629 19.45015 0.033698 -0.133414 -0.001887 4.79476 10.23640 18.45369 -0.018366 0.073681 -0.020360 0.37924 20.81449 17.33332 -0.066837 -0.034300 -0.003797 7.45072 4.60990 8.40889 0.062022 0.095199 -0.022302 0.55666 18.04355 20.62024 -0.256856 0.091700 -0.047375 6.28486 9.78894 18.49407 0.020792 -0.032103 -0.013229 6.68328 23.19446 13.82689 -0.004005 0.006753 -0.016945 0.54710 2.33864 11.74178 0.047989 -0.010686 -0.135820 -0.30213 12.17230 15.15017 0.023478 -0.041928 -0.046646 5.19807 23.54900 13.52123 -0.022303 -0.010416 -0.022129 1.81086 1.53289 12.24012 -0.117798 -0.114502 -0.045417 1.22289 12.47306 14.85409 -0.021677 0.012398 0.029864 0.03578 21.16965 11.83179 -0.049830 0.013365 -0.022498 7.64180 4.38881 13.81045 0.017189 -0.011155 -0.037718 -0.40353 13.86141 21.28955 -0.007598 -0.020745 0.013793 6.50443 14.47806 16.77515 0.010456 0.134802 -0.028861 0.23857 21.04087 13.37130 0.008123 0.050797 -0.001379 7.23016 4.31667 12.30849 0.035203 -0.023854 -0.021249 -0.43263 15.33748 20.69991 0.031513 0.212020 0.031810 6.13888 12.98757 17.03456 -0.041151 -0.073661 0.027233 1.49819 20.91369 8.92395 0.009296 -0.020502 0.024869 5.00770 17.40104 16.63883 0.008312 0.000181 0.031112 2.70771 19.94999 8.65358 -0.039023 0.046967 -0.045264 3.61534 18.08195 16.99111 0.009588 0.005227 0.011285 6.73742 1.46365 13.94927 -0.000403 0.032295 -0.014383 7.45499 0.22184 13.32037 -0.032056 -0.022287 0.093729 6.19982 6.35584 18.45530 -0.003820 -0.035315 -0.062508 1.00508 8.88797 19.59763 0.072971 -0.064651 0.054932 5.89609 7.88892 18.57367 -0.112330 0.098552 -0.002760 1.26385 7.30837 20.02949 -0.009641 -0.036304 -0.073806 1.55177 2.23300 17.78818 -0.045141 -0.049101 0.004739 0.75484 1.61627 16.55818 -0.038581 -0.034845 -0.010999 3.74020 22.96936 18.45369 -0.018366 0.073681 -0.020360 5.23030 22.52190 18.49407 0.020792 -0.032103 -0.013229 -1.35669 24.90525 15.15017 0.023478 -0.041928 -0.046646 0.16833 25.20601 14.85409 -0.021677 0.012398 0.029864 7.55899 1.74510 16.77515 0.010456 0.134802 -0.028861 7.19344 0.25462 17.03456 -0.041151 -0.073661 0.027233 6.06226 4.66808 16.63883 0.008312 0.000181 0.031112 4.66990 5.34899 16.99111 0.009588 0.005227 0.011285 8.79170 7.97393 9.21712 0.041799 0.025535 -0.019952 4.68787 9.94771 10.27268 -0.024407 -0.005173 0.037529 5.72088 6.65446 14.21327 0.018726 0.008565 -0.051820 1.89538 18.99547 11.29835 -0.040634 -0.007101 -0.050243 5.73940 2.63855 18.91760 0.006289 0.089591 -0.032308 7.73715 20.70688 9.21712 0.041799 0.025535 -0.019952 -0.89099 17.39487 16.71105 -0.022324 0.001510 -0.052043 3.63331 22.68066 10.27268 -0.024407 -0.005173 0.037529 2.69189 15.66240 15.30636 -0.006655 0.026533 -0.032226 4.66632 19.38742 14.21327 0.018726 0.008565 -0.051820 2.94994 6.26252 11.29835 -0.040634 -0.007101 -0.050243 4.68484 15.37150 18.91760 0.006289 0.089591 -0.032308 1.73436 12.75372 18.97337 -0.034848 -0.031326 -0.037879 0.16357 4.66192 16.71105 -0.022324 0.001510 -0.052043 3.74645 2.92944 15.30636 -0.006655 0.026533 -0.032226 2.78892 0.02077 18.97337 -0.034848 -0.031326 -0.037879 1.57216 9.66550 10.30850 0.026299 -0.039450 -0.025080 7.64802 10.46270 11.16029 -0.002434 -0.011167 -0.031388 2.94493 5.94682 15.57759 0.010633 0.045451 -0.031276 4.72643 19.73505 9.73053 0.009001 -0.045126 0.041600 2.80725 3.58115 18.33303 0.049154 0.014125 0.001326 0.51760 22.39845 10.30850 0.026299 -0.039450 -0.025080 5.92484 15.98744 15.42993 -0.024559 0.014076 0.002690 6.59346 23.19566 11.16029 -0.002434 -0.011167 -0.031388 -0.31711 14.91457 14.54786 0.046006 -0.030371 0.009226 1.89037 18.67978 15.57759 0.010633 0.045451 -0.031276 5.78099 7.00209 9.73053 0.009001 -0.045126 0.041600 1.75269 16.31410 18.33303 0.049154 0.014125 0.001326 4.33243 11.71042 20.00293 0.015054 -0.016418 0.054371 6.97939 3.25449 15.42993 -0.024559 0.014076 0.002690 0.73745 2.18162 14.54786 0.046006 -0.030371 0.009226 3.27787 24.44337 20.00293 0.015054 -0.016418 0.054371 ----------------------------------------------------------------------------------- total drift: 0.108124 -0.124433 0.003016 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.1968415175 eV energy without entropy= -1370.1968415175 energy(sigma->0) = -1370.19684152 d Force = 0.6586307E-01[ 0.441E-01, 0.877E-01] d Energy = 0.6761844E-01-0.176E-02 d Force =-0.2024686E+02[-0.199E+02,-0.206E+02] d Ewald =-0.2024657E+02-0.287E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.067618 1 .order -0.065863 -0.087663 -0.044063 (g-gl).g = 0.245E+00 g.g = 0.243E+00 gl.gl = 0.226E+00 g(Force) = 0.243E+00 g(Stress)= 0.000E+00 ortho =-0.341E-02 gamma = 1.08525 trial = 0.36589 opt step = 0.62737 (harmonic = 0.73567) maximal distance =0.02489598 next E = -1370.213226 (d E = -0.08400) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1264504E-02 (-0.1155066E+01) number of electron 1120.0000089 magnetization augmentation part 70.0799894 magnetization free energy = -0.134944429278E+04 energy without entropy= -0.134944429278E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2334402E-01 (-0.2607234E-01) number of electron 1120.0000089 magnetization augmentation part 70.0788758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9588 0.9588 free energy = -0.134946763680E+04 energy without entropy= -0.134946763680E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1362574E-02 (-0.6637730E-03) number of electron 1120.0000089 magnetization augmentation part 70.0792771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 1.0464 1.7920 free energy = -0.134946627422E+04 energy without entropy= -0.134946627422E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3926451E-03 (-0.4388672E-03) number of electron 1120.0000089 magnetization augmentation part 70.0799425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 2.1195 0.9505 0.9505 free energy = -0.134946588158E+04 energy without entropy= -0.134946588158E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.7036404E-05 (-0.8419764E-04) number of electron 1120.0000089 magnetization augmentation part 70.0799425 magnetization free energy = -0.134946588861E+04 energy without entropy= -0.134946588861E+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 -43.3563 2 -42.8219 3 -43.3563 4 -42.8161 5 -42.8841 6 -42.8538 7 -42.8694 8 -42.8219 9 -42.6613 10 -42.8161 11 -42.8841 12 -42.9441 13 -42.8538 14 -42.8694 15 -42.6613 16 -42.9441 17 -98.0823 18 -98.8634 19 -98.6335 20 -97.9574 21 -98.0823 22 -98.5293 23 -98.8519 24 -98.8634 25 -98.6335 26 -97.9574 27 -98.7597 28 -98.5293 29 -98.8519 30 -98.6203 31 -98.7597 32 -98.6203 33 -77.6518 34 -77.8872 35 -77.8918 36 -77.2544 37 -78.8657 38 -77.6518 39 -78.1182 40 -78.4970 41 -78.3799 42 -78.3178 43 -77.5436 44 -78.3700 45 -78.3215 46 -77.2047 47 -78.5204 48 -77.9185 49 -77.7898 50 -77.8872 51 -78.1813 52 -78.4423 53 -77.8918 54 -78.2109 55 -78.6098 56 -78.3888 57 -78.2357 58 -77.7160 59 -77.2544 60 -77.8544 61 -78.1644 62 -78.8286 63 -78.7292 64 -78.7925 65 -78.8996 66 -78.6452 67 -78.3751 68 -78.1891 69 -78.8657 70 -79.0484 71 -79.4925 72 -78.6543 73 -78.7413 74 -78.9775 75 -77.5952 76 -78.1182 77 -78.4970 78 -78.1789 79 -78.3799 80 -78.3178 81 -77.5436 82 -78.2730 83 -78.3700 84 -78.3215 85 -77.2047 86 -78.3244 87 -78.5204 88 -77.9185 89 -77.7898 90 -78.4079 91 -78.1813 92 -78.4423 93 -78.3572 94 -78.2109 95 -78.6098 96 -78.2959 97 -78.3888 98 -78.2357 99 -77.7160 100 -78.2696 101 -77.8544 102 -78.1644 103 -77.9336 104 -78.8286 105 -78.9241 106 -78.5694 107 -78.5453 108 -78.7292 109 -78.7925 110 -78.8996 111 -78.6490 112 -78.6452 113 -78.3751 114 -78.1891 115 -78.7446 116 -79.0484 117 -79.4925 118 -79.3710 119 -78.6543 120 -78.7413 121 -78.9775 122 -78.7562 123 -77.5952 124 -78.5419 125 -78.1789 126 -78.2730 127 -78.3244 128 -78.4079 129 -78.3572 130 -78.2959 131 -78.2696 132 -77.9336 133 -78.9241 134 -78.5694 135 -78.5453 136 -78.6490 137 -78.7446 138 -79.3710 139 -78.7562 140 -78.5419 141 -42.5992 142 -42.1906 143 -42.0013 144 -42.4767 145 -42.0326 146 -42.1219 147 -41.4954 148 -41.8162 149 -42.1918 150 -43.0307 151 -41.9538 152 -41.9350 153 -41.9184 154 -42.4346 155 -41.7299 156 -41.5963 157 -42.5992 158 -42.7034 159 -42.9944 160 -42.1906 161 -42.4636 162 -42.9132 163 -41.7307 164 -42.2122 165 -43.1603 166 -42.1594 167 -42.1089 168 -41.5966 169 -41.4177 170 -41.4971 171 -42.0013 172 -42.4912 173 -42.4767 174 -42.7625 175 -41.7591 176 -42.6507 177 -42.2114 178 -40.9731 179 -42.0326 180 -42.1219 181 -41.4954 182 -41.7018 183 -41.8162 184 -42.1918 185 -43.0307 186 -42.1743 187 -41.9538 188 -41.9350 189 -41.9184 190 -41.8852 191 -42.4346 192 -41.7299 193 -41.5963 194 -42.1620 195 -42.7034 196 -42.9944 197 -43.0262 198 -42.4636 199 -42.9132 200 -42.7253 201 -41.7307 202 -42.2122 203 -43.1603 204 -42.2694 205 -42.1594 206 -42.1089 207 -41.5966 208 -42.1360 209 -41.4177 210 -42.1579 211 -41.4971 212 -42.1891 213 -42.4912 214 -42.7625 215 -41.7591 216 -42.6507 217 -42.2114 218 -40.9731 219 -41.7018 220 -42.1743 221 -41.8852 222 -42.1620 223 -43.0262 224 -42.7253 225 -42.2694 226 -42.1360 227 -42.1579 228 -42.1891 229 -39.2934 230 -38.5940 231 -38.8056 232 -38.6581 233 -38.8005 234 -39.2934 235 -38.9717 236 -38.5940 237 -38.8056 238 -38.8056 239 -38.6581 240 -38.8005 241 -38.8473 242 -38.9717 243 -38.8056 244 -38.8473 245 -96.6051 246 -96.4021 247 -97.0576 248 -96.9146 249 -96.6787 250 -96.6051 251 -97.4151 252 -96.4021 253 -97.0603 254 -97.0576 255 -96.9146 256 -96.6787 257 -96.2690 258 -97.4151 259 -97.0603 260 -96.2690 E-fermi : -3.5215 XC(G=0): -4.2158 alpha+bet : -3.4415 Fermi energy: -3.5214599224 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9978 2.00000 2 -31.9978 2.00000 3 -31.6924 2.00000 4 -31.6924 2.00000 5 -31.5773 2.00000 6 -31.5773 2.00000 7 -31.5418 2.00000 8 -31.5418 2.00000 9 -31.5340 2.00000 10 -31.5340 2.00000 11 -31.5215 2.00000 12 -31.5215 2.00000 13 -31.3843 2.00000 14 -31.3843 2.00000 15 -31.3181 2.00000 16 -31.3181 2.00000 17 -27.2846 2.00000 18 -27.2846 2.00000 19 -27.2501 2.00000 20 -27.2501 2.00000 21 -27.1293 2.00000 22 -27.1293 2.00000 23 -27.0175 2.00000 24 -27.0175 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1.02874 17.44748 -0.041250 -0.048999 -0.028237 5.59943 5.24341 17.30274 -0.021380 0.004709 0.110157 7.61152 12.99835 10.54039 -0.021137 0.022100 0.008813 6.07163 13.00635 10.81868 0.041349 0.103322 0.000802 1.70475 11.52955 11.45356 -0.034585 0.000228 0.010624 1.17784 11.75724 12.90716 0.077256 -0.026840 0.000846 6.96850 7.31632 11.38757 0.048710 -0.017209 0.048738 0.65425 18.09224 14.07356 0.049430 0.066593 0.061258 6.85331 0.17656 20.37840 0.012307 0.031261 -0.029980 7.73639 8.58229 11.92080 0.005170 0.042721 -0.019023 -0.18651 16.82022 13.66018 0.027958 0.080781 -0.016805 7.57913 1.30455 21.29006 -0.065130 -0.007394 -0.060514 2.64801 7.85989 16.40293 -0.003092 0.001745 0.065063 5.00973 17.61372 9.05587 0.049880 -0.015954 -0.075873 2.53005 5.69081 19.45388 0.015294 -0.087034 0.024558 1.43455 8.08217 17.33625 -0.077643 -0.033752 -0.002371 6.39864 17.34508 8.40835 0.057858 0.098560 -0.022548 1.61603 5.30621 20.62552 -0.258162 0.138487 -0.052137 8.66608 0.26540 10.54039 -0.021137 0.022100 0.008813 7.73708 10.46102 13.82703 -0.001621 0.009894 -0.015255 -0.51257 15.07534 11.73301 0.154241 -0.069361 -0.175227 7.12619 0.27339 10.81868 0.041349 0.103322 0.000802 6.25261 10.81460 13.52059 -0.037233 -0.009252 -0.027910 0.74441 14.25748 12.23810 -0.128536 -0.096584 -0.082235 1.08863 8.43552 11.83076 -0.047548 0.021062 -0.032907 6.58830 17.11857 13.81188 0.020877 -0.006815 -0.030710 0.64629 1.12871 21.29249 -0.015947 -0.026651 0.047321 1.29435 8.30994 13.36958 0.005521 0.047853 0.000450 6.17818 17.04875 12.31026 0.036208 -0.018390 -0.023339 0.63180 2.60608 20.69624 0.034456 0.090156 0.027867 2.54954 8.17975 8.92565 0.013658 -0.031614 0.021420 3.75827 7.21574 8.64940 -0.060092 0.047627 -0.044159 0.65019 24.26251 11.45356 -0.034585 0.000228 0.010624 5.68252 14.19830 13.94747 0.000046 0.024948 -0.022201 0.12328 24.49020 12.90716 0.077256 -0.026840 0.000846 6.39894 12.95134 13.32675 -0.036755 -0.019699 0.097469 5.14349 19.09229 18.45851 -0.003111 -0.027959 -0.058190 -0.04514 21.61451 19.59034 0.081494 -0.012915 0.046064 4.83825 20.62566 18.56680 -0.097027 0.100980 0.008237 0.20149 20.03629 20.03862 -0.085506 0.059413 -0.132960 5.91394 20.04928 11.38757 0.048710 -0.017209 0.048738 1.70880 5.35929 14.07356 0.049430 0.066593 0.061258 5.79876 12.90952 20.37840 0.012307 0.031261 -0.029980 0.49563 14.96792 17.78853 -0.069140 -0.090724 -0.005742 6.68183 21.31524 11.92080 0.005170 0.042721 -0.019023 0.86805 4.08727 13.66018 0.027958 0.080781 -0.016805 6.52457 14.03751 21.29006 -0.065130 -0.007394 -0.060514 -0.29858 14.34812 16.55907 -0.048395 -0.034614 -0.045087 1.59346 20.59284 16.40293 -0.003092 0.001745 0.065063 6.06429 4.88077 9.05587 0.049880 -0.015954 -0.075873 1.47549 18.42377 19.45388 0.015294 -0.087034 0.024558 4.79426 10.23567 18.45295 -0.019997 0.082606 -0.015636 0.37999 20.81513 17.33625 -0.077643 -0.033752 -0.002371 7.45320 4.61213 8.40835 0.057858 0.098560 -0.022548 0.56147 18.03916 20.62552 -0.258162 0.138487 -0.052137 6.28589 9.79048 18.49451 0.017046 -0.028330 -0.016027 6.68252 23.19398 13.82703 -0.001621 0.009894 -0.015255 0.54199 2.34239 11.73301 0.154241 -0.069361 -0.175227 -0.30254 12.16980 15.14597 0.028400 -0.048123 -0.045095 5.19805 23.54756 13.52059 -0.037233 -0.009252 -0.027910 1.79897 1.52453 12.23810 -0.128536 -0.096584 -0.082235 1.22283 12.47377 14.85683 -0.012782 0.024873 0.025360 0.03407 21.16847 11.83076 -0.047548 0.021062 -0.032907 7.64286 4.38562 13.81188 0.020877 -0.006815 -0.030710 -0.40827 13.86167 21.29249 -0.015947 -0.026651 0.047321 6.50527 14.47762 16.77349 0.007425 0.158828 -0.052530 0.23979 21.04290 13.36958 0.005521 0.047853 0.000450 7.23274 4.31580 12.31026 0.036208 -0.018390 -0.023339 -0.42276 15.33904 20.69624 0.034456 0.090156 0.027867 6.13926 12.98785 17.03102 -0.045569 -0.087078 0.026313 1.49498 20.91270 8.92565 0.013658 -0.031614 0.021420 5.00940 17.40380 16.64415 0.039993 -0.041510 -0.022889 2.70371 19.94870 8.64940 -0.060092 0.047627 -0.044159 3.61812 18.08522 16.99158 -0.027480 0.006495 -0.001610 6.73708 1.46534 13.94747 0.000046 0.024948 -0.022201 7.45349 0.21839 13.32675 -0.036755 -0.019699 0.097469 6.19805 6.35934 18.45851 -0.003111 -0.027959 -0.058190 1.00942 8.88156 19.59034 0.081494 -0.012915 0.046064 5.89280 7.89270 18.56680 -0.097027 0.100980 0.008237 1.25604 7.30334 20.03862 -0.085506 0.059413 -0.132960 1.55019 2.23497 17.78853 -0.069140 -0.090724 -0.005742 0.75598 1.61516 16.55907 -0.048395 -0.034614 -0.045087 3.73970 22.96862 18.45295 -0.019997 0.082606 -0.015636 5.23133 22.52344 18.49451 0.017046 -0.028330 -0.016027 -1.35710 24.90275 15.14597 0.028400 -0.048123 -0.045095 0.16827 25.20672 14.85683 -0.012782 0.024873 0.025360 7.55983 1.74467 16.77349 0.007425 0.158828 -0.052530 7.19381 0.25490 17.03102 -0.045569 -0.087078 0.026313 6.06396 4.67084 16.64415 0.039993 -0.041510 -0.022889 4.67268 5.35226 16.99158 -0.027480 0.006495 -0.001610 8.79316 7.97653 9.21166 0.041436 0.021080 -0.017501 4.68918 9.94645 10.27187 -0.025050 -0.001362 0.040314 5.72320 6.65544 14.21038 0.019312 0.007537 -0.054082 1.89305 18.99527 11.29923 -0.036567 -0.010885 -0.056274 5.73751 2.64317 18.91744 0.009106 0.080709 -0.028558 7.73860 20.70948 9.21166 0.041436 0.021080 -0.017501 -0.89580 17.39401 16.70966 -0.008889 0.006665 -0.062609 3.63462 22.67940 10.27187 -0.025050 -0.001362 0.040314 2.69299 15.66393 15.30616 -0.006271 0.024179 -0.034155 4.66865 19.38840 14.21038 0.019312 0.007537 -0.054082 2.94761 6.26232 11.29923 -0.036567 -0.010885 -0.056274 4.68295 15.37613 18.91744 0.009106 0.080709 -0.028558 1.73325 12.75414 18.97330 -0.035420 -0.031772 -0.030376 0.15876 4.66106 16.70966 -0.008889 0.006665 -0.062609 3.74755 2.93098 15.30616 -0.006271 0.024179 -0.034155 2.78781 0.02118 18.97330 -0.035420 -0.031772 -0.030376 1.57384 9.66414 10.30806 0.023244 -0.033137 -0.024621 7.65103 10.46103 11.16148 -0.007741 -0.006221 -0.035490 2.94765 5.95030 15.57734 0.015508 0.041178 -0.026927 4.72675 19.73251 9.72805 0.007191 -0.041531 0.043996 2.80646 3.58160 18.32986 0.041559 0.020460 0.008464 0.51928 22.39709 10.30806 0.023244 -0.033137 -0.024621 5.92470 15.98839 15.43146 -0.024617 0.015733 0.001154 6.59647 23.19399 11.16148 -0.007741 -0.006221 -0.035490 -0.31496 14.91491 14.54688 0.045250 -0.028821 0.008249 1.89309 18.68325 15.57734 0.015508 0.041178 -0.026927 5.78131 6.99955 9.72805 0.007191 -0.041531 0.043996 1.75190 16.31455 18.32986 0.041559 0.020460 0.008464 4.33129 11.70845 20.00383 0.018244 -0.007038 0.055281 6.97926 3.25544 15.43146 -0.024617 0.015733 0.001154 0.73960 2.18195 14.54688 0.045250 -0.028821 0.008249 3.27673 24.44141 20.00383 0.018244 -0.007038 0.055281 ----------------------------------------------------------------------------------- total drift: 0.011553 -0.307326 0.114285 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.2168284066 eV energy without entropy= -1370.2168284066 energy(sigma->0) = -1370.21682841 d Force = 0.1995585E-01[ 0.842E-02, 0.315E-01] d Energy = 0.1998689E-01-0.310E-04 d Force =-0.1400310E+02[-0.138E+02,-0.142E+02] d Ewald =-0.1400295E+02-0.153E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1462653E-02 (-0.1535088E+00) number of electron 1120.0000082 magnetization augmentation part 70.0799752 magnetization free energy = -0.134946441893E+04 energy without entropy= -0.134946441893E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3172350E-02 (-0.3524333E-02) number of electron 1120.0000082 magnetization augmentation part 70.0791818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9651 0.9651 free energy = -0.134946759128E+04 energy without entropy= -0.134946759128E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1604671E-03 (-0.8675842E-04) number of electron 1120.0000082 magnetization augmentation part 70.0796651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4498 1.0287 1.8709 free energy = -0.134946743081E+04 energy without entropy= -0.134946743081E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.2971807E-05 (-0.6345584E-04) number of electron 1120.0000082 magnetization augmentation part 70.0796651 magnetization free energy = -0.134946742784E+04 energy without entropy= -0.134946742784E+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 -43.3445 2 -42.8236 3 -43.3445 4 -42.8129 5 -42.8808 6 -42.8503 7 -42.8658 8 -42.8236 9 -42.6616 10 -42.8129 11 -42.8808 12 -42.9434 13 -42.8503 14 -42.8658 15 -42.6616 16 -42.9434 17 -98.0774 18 -98.8642 19 -98.6306 20 -97.9619 21 -98.0774 22 -98.5299 23 -98.8491 24 -98.8642 25 -98.6306 26 -97.9619 27 -98.7534 28 -98.5299 29 -98.8491 30 -98.6215 31 -98.7534 32 -98.6215 33 -77.6461 34 -77.8807 35 -77.8812 36 -77.2627 37 -78.8607 38 -77.6461 39 -78.1201 40 -78.4920 41 -78.3775 42 -78.3181 43 -77.5479 44 -78.3723 45 -78.3169 46 -77.2086 47 -78.5222 48 -77.9199 49 -77.7937 50 -77.8807 51 -78.1776 52 -78.4347 53 -77.8812 54 -78.2121 55 -78.6100 56 -78.3914 57 -78.2299 58 -77.7267 59 -77.2627 60 -77.8583 61 -78.1680 62 -78.8302 63 -78.7299 64 -78.7937 65 -78.8983 66 -78.6451 67 -78.3765 68 -78.1940 69 -78.8607 70 -79.0494 71 -79.4915 72 -78.6546 73 -78.7438 74 -78.9754 75 -77.5946 76 -78.1201 77 -78.4920 78 -78.1794 79 -78.3775 80 -78.3181 81 -77.5479 82 -78.2673 83 -78.3723 84 -78.3169 85 -77.2086 86 -78.3188 87 -78.5222 88 -77.9199 89 -77.7937 90 -78.4015 91 -78.1776 92 -78.4347 93 -78.3587 94 -78.2121 95 -78.6100 96 -78.2952 97 -78.3914 98 -78.2299 99 -77.7267 100 -78.2621 101 -77.8583 102 -78.1680 103 -77.9355 104 -78.8302 105 -78.9239 106 -78.5714 107 -78.5391 108 -78.7299 109 -78.7937 110 -78.8983 111 -78.6495 112 -78.6451 113 -78.3765 114 -78.1940 115 -78.7443 116 -79.0494 117 -79.4915 118 -79.3708 119 -78.6546 120 -78.7438 121 -78.9754 122 -78.7585 123 -77.5946 124 -78.5476 125 -78.1794 126 -78.2673 127 -78.3188 128 -78.4015 129 -78.3587 130 -78.2952 131 -78.2621 132 -77.9355 133 -78.9239 134 -78.5714 135 -78.5391 136 -78.6495 137 -78.7443 138 -79.3708 139 -78.7585 140 -78.5476 141 -42.5880 142 -42.1792 143 -42.0040 144 -42.4682 145 -42.0277 146 -42.1263 147 -41.4911 148 -41.8209 149 -42.1910 150 -43.0237 151 -41.9514 152 -41.9311 153 -41.9181 154 -42.4361 155 -41.7319 156 -41.5965 157 -42.5880 158 -42.7039 159 -42.9810 160 -42.1792 161 -42.4651 162 -42.9051 163 -41.7323 164 -42.2151 165 -43.1603 166 -42.1586 167 -42.1115 168 -41.5889 169 -41.4152 170 -41.4960 171 -42.0040 172 -42.4913 173 -42.4682 174 -42.7609 175 -41.7616 176 -42.6482 177 -42.2108 178 -40.9540 179 -42.0277 180 -42.1263 181 -41.4911 182 -41.6973 183 -41.8209 184 -42.1910 185 -43.0237 186 -42.1785 187 -41.9514 188 -41.9311 189 -41.9181 190 -41.8853 191 -42.4361 192 -41.7319 193 -41.5965 194 -42.1573 195 -42.7039 196 -42.9810 197 -43.0252 198 -42.4651 199 -42.9051 200 -42.7269 201 -41.7323 202 -42.2151 203 -43.1603 204 -42.2756 205 -42.1586 206 -42.1115 207 -41.5889 208 -42.1378 209 -41.4152 210 -42.1725 211 -41.4960 212 -42.1984 213 -42.4913 214 -42.7609 215 -41.7616 216 -42.6482 217 -42.2108 218 -40.9540 219 -41.6973 220 -42.1785 221 -41.8853 222 -42.1573 223 -43.0252 224 -42.7269 225 -42.2756 226 -42.1378 227 -42.1725 228 -42.1984 229 -39.2944 230 -38.5959 231 -38.8099 232 -38.6568 233 -38.8076 234 -39.2944 235 -38.9758 236 -38.5959 237 -38.8070 238 -38.8099 239 -38.6568 240 -38.8076 241 -38.8421 242 -38.9758 243 -38.8070 244 -38.8421 245 -96.6039 246 -96.4025 247 -97.0600 248 -96.9158 249 -96.6839 250 -96.6039 251 -97.4183 252 -96.4025 253 -97.0597 254 -97.0600 255 -96.9158 256 -96.6839 257 -96.2662 258 -97.4183 259 -97.0597 260 -96.2662 E-fermi : -3.5219 XC(G=0): -4.2148 alpha+bet : -3.4415 Fermi energy: -3.5218958406 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9987 2.00000 2 -31.9987 2.00000 3 -31.6966 2.00000 4 -31.6966 2.00000 5 -31.5722 2.00000 6 -31.5722 2.00000 7 -31.5434 2.00000 8 -31.5434 2.00000 9 -31.5383 2.00000 10 -31.5383 2.00000 11 -31.5285 2.00000 12 -31.5285 2.00000 13 -31.3830 2.00000 14 -31.3830 2.00000 15 -31.3199 2.00000 16 -31.3199 2.00000 17 -27.2848 2.00000 18 -27.2848 2.00000 19 -27.2521 2.00000 20 -27.2521 2.00000 21 -27.1224 2.00000 22 -27.1224 2.00000 23 -27.0177 2.00000 24 -27.0177 2.00000 25 -26.9886 2.00000 26 -26.9886 2.00000 27 -26.8646 2.00000 28 -26.8646 2.00000 29 -26.4224 2.00000 30 -26.4224 2.00000 31 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13.00714 10.81955 0.052581 0.124208 -0.003260 1.70258 11.53301 11.45353 -0.028903 0.002067 0.011929 1.18163 11.75276 12.91050 0.093012 -0.010346 -0.018962 6.96824 7.31477 11.38614 0.062416 -0.012847 0.059545 0.65460 18.09298 14.07442 0.055027 0.069072 0.066051 6.85214 0.17718 20.37767 0.018326 0.032548 -0.028604 7.73593 8.58079 11.91971 0.008692 0.055868 -0.019504 -0.18526 16.82068 13.66011 0.029320 0.084069 -0.017730 7.57818 1.30617 21.28925 -0.066844 -0.017978 -0.082941 2.64826 7.85928 16.40424 -0.005876 0.007855 0.067250 5.00986 17.61304 9.05620 0.061894 -0.025764 -0.086519 2.52978 5.68989 19.45524 0.009367 -0.070753 0.033476 1.43482 8.08241 17.33732 -0.080701 -0.033215 -0.002075 6.39954 17.34589 8.40816 0.056794 0.099699 -0.022082 1.61779 5.30460 20.62746 -0.257988 0.155636 -0.053930 8.66505 0.26430 10.54102 -0.032486 0.042713 0.010098 7.73681 10.46085 13.82708 -0.000333 0.010906 -0.014193 -0.51443 15.07671 11.72981 0.193532 -0.091217 -0.189156 7.12585 0.27418 10.81955 0.052581 0.124208 -0.003260 6.25261 10.81407 13.52035 -0.042414 -0.008944 -0.029670 0.74006 14.25443 12.23736 -0.132808 -0.088749 -0.097128 1.08800 8.43509 11.83039 -0.046501 0.023631 -0.036276 6.58869 17.11740 13.81240 0.022615 -0.005660 -0.027412 0.64457 1.12881 21.29356 -0.019160 -0.028228 0.058579 1.29479 8.31068 13.36895 0.004770 0.046627 0.001381 6.17912 17.04843 12.31091 0.036253 -0.017300 -0.024781 0.63541 2.60665 20.69490 0.035432 0.045172 0.027375 2.54837 8.17939 8.92627 0.015812 -0.036584 0.020485 3.75681 7.21527 8.64787 -0.068103 0.047843 -0.043260 0.64803 24.26596 11.45353 -0.028903 0.002067 0.011929 5.68240 14.19892 13.94682 0.000458 0.021987 -0.024800 0.12707 24.48572 12.91050 0.093012 -0.010346 -0.018962 6.39839 12.95008 13.32908 -0.038461 -0.018808 0.099138 5.14284 19.09357 18.45968 -0.002884 -0.025566 -0.056280 -0.04355 21.61217 19.58768 0.083409 0.001831 0.043957 4.83704 20.62704 18.56430 -0.091801 0.102377 0.012457 0.19863 20.03445 20.04195 -0.112969 0.095137 -0.154765 5.91368 20.04772 11.38614 0.062416 -0.012847 0.059545 1.70916 5.36002 14.07442 0.055027 0.069072 0.066051 5.79758 12.91014 20.37767 0.018326 0.032548 -0.028604 0.49505 14.96864 17.78866 -0.077904 -0.106932 -0.009437 6.68137 21.31374 11.91971 0.008692 0.055868 -0.019504 0.86930 4.08773 13.66011 0.029320 0.084069 -0.017730 6.52362 14.03912 21.28925 -0.066844 -0.017978 -0.082941 -0.29817 14.34771 16.55940 -0.051836 -0.034697 -0.057303 1.59370 20.59224 16.40424 -0.005876 0.007855 0.067250 6.06442 4.88009 9.05620 0.061894 -0.025764 -0.086519 1.47523 18.42284 19.45524 0.009367 -0.070753 0.033476 4.79407 10.23540 18.45268 -0.019906 0.085425 -0.013566 0.38026 20.81536 17.33732 -0.080701 -0.033215 -0.002075 7.45410 4.61294 8.40816 0.056794 0.099699 -0.022082 0.56323 18.03756 20.62746 -0.257988 0.155636 -0.053930 6.28627 9.79104 18.49467 0.015881 -0.027106 -0.017079 6.68225 23.19380 13.82708 -0.000333 0.010906 -0.014193 0.54013 2.34376 11.72981 0.193532 -0.091217 -0.189156 -0.30268 12.16888 15.14443 0.030794 -0.050848 -0.044417 5.19805 23.54703 13.52035 -0.042414 -0.008944 -0.029670 1.79462 1.52147 12.23736 -0.132808 -0.088749 -0.097128 1.22280 12.47403 14.85783 -0.009607 0.029104 0.024103 0.03344 21.16804 11.83039 -0.046501 0.023631 -0.036276 7.64325 4.38445 13.81240 0.022615 -0.005660 -0.027412 -0.40999 13.86176 21.29356 -0.019160 -0.028228 0.058579 6.50558 14.47747 16.77288 0.006542 0.167413 -0.060576 0.24023 21.04363 13.36895 0.004770 0.046627 0.001381 7.23368 4.31548 12.31091 0.036253 -0.017300 -0.024781 -0.41915 15.33961 20.69490 0.035432 0.045172 0.027375 6.13939 12.98796 17.02973 -0.047192 -0.092313 0.026573 1.49381 20.91234 8.92627 0.015812 -0.036584 0.020485 5.01002 17.40481 16.64610 0.052043 -0.056770 -0.042900 2.70225 19.94822 8.64787 -0.068103 0.047843 -0.043260 3.61913 18.08641 16.99175 -0.039258 0.007153 -0.005818 6.73695 1.46596 13.94682 0.000458 0.021987 -0.024800 7.45295 0.21712 13.32908 -0.038461 -0.018808 0.099138 6.19740 6.36062 18.45968 -0.002884 -0.025566 -0.056280 1.01101 8.87922 19.58768 0.083409 0.001831 0.043957 5.89160 7.89408 18.56430 -0.091801 0.102377 0.012457 1.25319 7.30150 20.04195 -0.112969 0.095137 -0.154765 1.54961 2.23569 17.78866 -0.077904 -0.106932 -0.009437 0.75639 1.61476 16.55940 -0.051836 -0.034697 -0.057303 3.73952 22.96835 18.45268 -0.019906 0.085425 -0.013566 5.23171 22.52400 18.49467 0.015881 -0.027106 -0.017079 -1.35724 24.90184 15.14443 0.030794 -0.050848 -0.044417 0.16825 25.20698 14.85783 -0.009607 0.029104 0.024103 7.56014 1.74451 16.77288 0.006542 0.167413 -0.060576 7.19395 0.25500 17.02973 -0.047192 -0.092313 0.026573 6.06458 4.67185 16.64610 0.052043 -0.056770 -0.042900 4.67369 5.35346 16.99175 -0.039258 0.007153 -0.005818 8.79369 7.97748 9.20967 0.041994 0.018601 -0.014845 4.68965 9.94599 10.27158 -0.023754 -0.000627 0.042077 5.72405 6.65580 14.20933 0.021032 0.007909 -0.056357 1.89220 18.99520 11.29955 -0.033379 -0.012142 -0.058236 5.73682 2.64486 18.91738 0.008216 0.081305 -0.030086 7.73913 20.71043 9.20967 0.041994 0.018601 -0.014845 -0.89756 17.39370 16.70915 -0.003410 0.008162 -0.069040 3.63509 22.67895 10.27158 -0.023754 -0.000627 0.042077 2.69339 15.66449 15.30609 -0.005115 0.023665 -0.036267 4.66950 19.38876 14.20933 0.021032 0.007909 -0.056357 2.94676 6.26225 11.29955 -0.033379 -0.012142 -0.058236 4.68226 15.37782 18.91738 0.008216 0.081305 -0.030086 1.73284 12.75429 18.97328 -0.036750 -0.033228 -0.027256 0.15700 4.66074 16.70915 -0.003410 0.008162 -0.069040 3.74795 2.93154 15.30609 -0.005115 0.023665 -0.036267 2.78740 0.02133 18.97328 -0.036750 -0.033228 -0.027256 1.57446 9.66364 10.30790 0.021908 -0.030927 -0.024045 7.65213 10.46043 11.16191 -0.010397 -0.004386 -0.037204 2.94864 5.95157 15.57724 0.016616 0.038140 -0.024594 4.72686 19.73158 9.72715 0.006846 -0.039078 0.046360 2.80617 3.58176 18.32870 0.039364 0.022703 0.013086 0.51990 22.39659 10.30790 0.021908 -0.030927 -0.024045 5.92465 15.98874 15.43201 -0.024257 0.016126 0.000840 6.59757 23.19338 11.16191 -0.010397 -0.004386 -0.037204 -0.31417 14.91503 14.54652 0.044254 -0.028388 0.009179 1.89408 18.68452 15.57724 0.016616 0.038140 -0.024594 5.78142 6.99863 9.72715 0.006846 -0.039078 0.046360 1.75162 16.31472 18.32870 0.039364 0.022703 0.013086 4.33087 11.70774 20.00416 0.020170 -0.002787 0.055600 6.97921 3.25578 15.43201 -0.024257 0.016126 0.000840 0.74039 2.18208 14.54652 0.044254 -0.028388 0.009179 3.27631 24.44069 20.00416 0.020170 -0.002787 0.055600 ----------------------------------------------------------------------------------- total drift: -0.091504 -0.339990 0.048429 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.2182161033 eV energy without entropy= -1370.2182161033 energy(sigma->0) = -1370.21821610 d Force = 0.1107463E-02[-0.861E-03, 0.308E-02] d Energy = 0.1387697E-02-0.280E-03 d Force =-0.5017484E+01[-0.499E+01,-0.504E+01] d Ewald =-0.5017475E+01-0.908E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.6198719E-03 (-0.2719971E+01) number of electron 1120.0000029 magnetization augmentation part 70.0721896 magnetization free energy = -0.134946681094E+04 energy without entropy= -0.134946681094E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5492563E-01 (-0.6275212E-01) number of electron 1120.0000029 magnetization augmentation part 70.0777136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9988 0.9988 free energy = -0.134952173657E+04 energy without entropy= -0.134952173657E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3697398E-02 (-0.1710172E-02) number of electron 1120.0000029 magnetization augmentation part 70.0730339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 1.0784 1.7575 free energy = -0.134951803917E+04 energy without entropy= -0.134951803917E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.9474762E-03 (-0.9236301E-03) number of electron 1120.0000029 magnetization augmentation part 70.0703774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3923 2.1740 1.0015 1.0015 free energy = -0.134951709169E+04 energy without entropy= -0.134951709169E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.1735873E-04 (-0.1779734E-03) number of electron 1120.0000029 magnetization augmentation part 70.0710993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3559 2.4314 1.0840 1.0840 0.8243 free energy = -0.134951710905E+04 energy without entropy= -0.134951710905E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5508946E-04 (-0.3641125E-04) number of electron 1120.0000029 magnetization augmentation part 70.0710993 magnetization free energy = -0.134951716414E+04 energy without entropy= -0.134951716414E+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 -43.3489 2 -42.8215 3 -43.3489 4 -42.8004 5 -42.8881 6 -42.8453 7 -42.8735 8 -42.8215 9 -42.6475 10 -42.8004 11 -42.8881 12 -42.9339 13 -42.8453 14 -42.8735 15 -42.6475 16 -42.9339 17 -98.0877 18 -98.8644 19 -98.6472 20 -97.9643 21 -98.0877 22 -98.5341 23 -98.8567 24 -98.8644 25 -98.6472 26 -97.9643 27 -98.7386 28 -98.5341 29 -98.8567 30 -98.6261 31 -98.7386 32 -98.6261 33 -77.7122 34 -77.8846 35 -77.9317 36 -77.1741 37 -78.8645 38 -77.7122 39 -78.0978 40 -78.5282 41 -78.3785 42 -78.3066 43 -77.5227 44 -78.3849 45 -78.3116 46 -77.2331 47 -78.5135 48 -77.9827 49 -77.8367 50 -77.8846 51 -78.2218 52 -78.4548 53 -77.9317 54 -78.2141 55 -78.5910 56 -78.3925 57 -78.2306 58 -77.7145 59 -77.1741 60 -77.8450 61 -78.1549 62 -78.8495 63 -78.7281 64 -78.7904 65 -78.8887 66 -78.6417 67 -78.3907 68 -78.1756 69 -78.8645 70 -79.0592 71 -79.5013 72 -78.6494 73 -78.7389 74 -78.9455 75 -77.6048 76 -78.0978 77 -78.5282 78 -78.1750 79 -78.3785 80 -78.3066 81 -77.5227 82 -78.2280 83 -78.3849 84 -78.3116 85 -77.2331 86 -78.3182 87 -78.5135 88 -77.9827 89 -77.8367 90 -78.3908 91 -78.2218 92 -78.4548 93 -78.3395 94 -78.2141 95 -78.5910 96 -78.3146 97 -78.3925 98 -78.2306 99 -77.7145 100 -78.2503 101 -77.8450 102 -78.1549 103 -77.9539 104 -78.8495 105 -78.9365 106 -78.5583 107 -78.5456 108 -78.7281 109 -78.7904 110 -78.8887 111 -78.6469 112 -78.6417 113 -78.3907 114 -78.1756 115 -78.7444 116 -79.0592 117 -79.5013 118 -79.3599 119 -78.6494 120 -78.7389 121 -78.9455 122 -78.7423 123 -77.6048 124 -78.5570 125 -78.1750 126 -78.2280 127 -78.3182 128 -78.3908 129 -78.3395 130 -78.3146 131 -78.2503 132 -77.9539 133 -78.9365 134 -78.5583 135 -78.5456 136 -78.6469 137 -78.7444 138 -79.3599 139 -78.7423 140 -78.5570 141 -42.5953 142 -42.2120 143 -42.0073 144 -42.4804 145 -42.0449 146 -42.0905 147 -41.4700 148 -41.7989 149 -42.2173 150 -43.0222 151 -41.9569 152 -41.9673 153 -41.8914 154 -42.4149 155 -41.7084 156 -41.5692 157 -42.5953 158 -42.7156 159 -43.0812 160 -42.2120 161 -42.4655 162 -42.9409 163 -41.7134 164 -42.2297 165 -43.1145 166 -42.1478 167 -42.0933 168 -41.5062 169 -41.4245 170 -41.5035 171 -42.0073 172 -42.5048 173 -42.4804 174 -42.7866 175 -41.7476 176 -42.6160 177 -42.1674 178 -40.9507 179 -42.0449 180 -42.0905 181 -41.4700 182 -41.7357 183 -41.7989 184 -42.2173 185 -43.0222 186 -42.1529 187 -41.9569 188 -41.9673 189 -41.8914 190 -41.8574 191 -42.4149 192 -41.7084 193 -41.5692 194 -42.1301 195 -42.7156 196 -43.0812 197 -43.0341 198 -42.4655 199 -42.9409 200 -42.7078 201 -41.7134 202 -42.2297 203 -43.1145 204 -42.2346 205 -42.1478 206 -42.0933 207 -41.5062 208 -42.1275 209 -41.4245 210 -42.1635 211 -41.5035 212 -42.2003 213 -42.5048 214 -42.7866 215 -41.7476 216 -42.6160 217 -42.1674 218 -40.9507 219 -41.7357 220 -42.1529 221 -41.8574 222 -42.1301 223 -43.0341 224 -42.7078 225 -42.2346 226 -42.1275 227 -42.1635 228 -42.2003 229 -39.3066 230 -38.5918 231 -38.8094 232 -38.6541 233 -38.8177 234 -39.3066 235 -38.9746 236 -38.5918 237 -38.8040 238 -38.8094 239 -38.6541 240 -38.8177 241 -38.8217 242 -38.9746 243 -38.8040 244 -38.8217 245 -96.6024 246 -96.4108 247 -97.0591 248 -96.9105 249 -96.6717 250 -96.6024 251 -97.4271 252 -96.4108 253 -97.0438 254 -97.0591 255 -96.9105 256 -96.6717 257 -96.2599 258 -97.4271 259 -97.0438 260 -96.2599 E-fermi : -3.5284 XC(G=0): -4.2125 alpha+bet : -3.4415 Fermi energy: -3.5284160162 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0106 2.00000 2 -32.0106 2.00000 3 -31.6956 2.00000 4 -31.6956 2.00000 5 -31.5530 2.00000 6 -31.5530 2.00000 7 -31.5413 2.00000 8 -31.5413 2.00000 9 -31.5380 2.00000 10 -31.5380 2.00000 11 -31.5361 2.00000 12 -31.5361 2.00000 13 -31.3804 2.00000 14 -31.3804 2.00000 15 -31.3157 2.00000 16 -31.3157 2.00000 17 -27.2822 2.00000 18 -27.2822 2.00000 19 -27.2568 2.00000 20 -27.2568 2.00000 21 -27.1020 2.00000 22 -27.1020 2.00000 23 -27.0146 2.00000 24 -27.0146 2.00000 25 -26.9819 2.00000 26 -26.9819 2.00000 27 -26.8580 2.00000 28 -26.8580 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10.54368 -0.003977 0.041815 -0.000875 6.07108 13.01283 10.82286 -0.034439 0.066566 0.010587 1.69353 11.54652 11.45366 -0.007734 0.054730 0.082092 1.19837 11.73507 12.92315 0.057775 -0.009545 0.016636 6.96851 7.30842 11.38184 0.014623 -0.038389 0.004602 0.65715 18.09731 14.07916 -0.008162 0.034190 -0.005730 6.84794 0.18029 20.37424 0.049310 0.044930 -0.024739 7.73433 8.57611 11.91503 0.003625 -0.020497 -0.010973 -0.17975 16.82425 13.65948 0.007901 -0.013668 0.006078 7.57305 1.31210 21.28436 -0.066936 -0.006649 -0.057466 2.64909 7.85709 16.41080 0.016585 -0.019913 0.029917 5.01169 17.60985 9.05563 0.003716 0.058034 -0.055559 2.52895 5.68480 19.46125 -0.005665 -0.036725 0.055108 1.43418 8.08262 17.34145 -0.032353 0.003067 -0.038674 6.40427 17.35117 8.40693 -0.090446 0.013893 0.023490 1.61920 5.30164 20.63385 -0.257076 0.173959 -0.055463 8.66038 0.26094 10.54368 -0.003977 0.041815 -0.000875 7.73573 10.46040 13.82699 0.019657 0.006363 -0.020904 -0.51762 15.08012 11.71333 -0.141586 0.060845 -0.035172 7.12564 0.27987 10.82286 -0.034439 0.066566 0.010587 6.25168 10.81182 13.51882 -0.004195 -0.007480 0.013213 0.72032 14.24065 12.23242 -0.109675 -0.128926 0.032235 1.08458 8.43391 11.82815 -0.052282 -0.009631 0.001052 6.59067 17.11273 13.81387 0.022609 -0.027244 0.028942 0.63742 1.12858 21.29897 -0.011233 0.013887 0.003752 1.29663 8.31455 13.36653 0.000973 0.035806 0.003786 6.18356 17.04682 12.31292 0.043831 0.000615 -0.007100 0.65022 2.60983 20.69026 0.039816 -0.196397 -0.011978 2.54413 8.17721 8.92913 0.001131 -0.004758 0.029934 3.74968 7.21443 8.64101 -0.083809 0.039008 -0.041910 0.63897 24.27947 11.45366 -0.007734 0.054730 0.082092 5.68192 14.20179 13.94374 0.008046 0.022903 -0.022781 0.14381 24.46803 12.92315 0.057775 -0.009545 0.016636 6.39545 12.94476 13.34026 0.027851 -0.052127 0.108804 5.14026 19.09802 18.46306 -0.007024 0.013563 -0.043941 -0.03560 21.60308 19.57822 -0.001299 -0.102410 0.077342 4.83043 20.63458 18.55479 -0.025980 0.036240 0.052932 0.18513 20.02930 20.05168 -0.112744 0.122583 -0.194450 5.91395 20.04137 11.38184 0.014623 -0.038389 0.004602 1.71171 5.36436 14.07916 -0.008162 0.034190 -0.005730 5.79339 12.91324 20.37424 0.049310 0.044930 -0.024739 0.49116 14.96918 17.78897 0.002529 -0.016328 0.013262 6.67977 21.30907 11.91503 0.003625 -0.020497 -0.010973 0.87481 4.09129 13.65948 0.007901 -0.013668 0.006078 6.51850 14.04505 21.28436 -0.066936 -0.006649 -0.057466 -0.29765 14.34540 16.55946 -0.034158 -0.037096 0.008993 1.59453 20.59005 16.41080 0.016585 -0.019913 0.029917 6.06625 4.87690 9.05563 0.003716 0.058034 -0.055559 1.47439 18.41775 19.46125 -0.005665 -0.036725 0.055108 4.79294 10.23615 18.45133 0.042174 0.036718 -0.057859 0.37962 20.81557 17.34145 -0.032353 0.003067 -0.038674 7.45883 4.61822 8.40693 -0.090446 0.013893 0.023490 0.56464 18.03460 20.63385 -0.257076 0.173959 -0.055463 6.28808 9.79266 18.49493 -0.038266 -0.032158 -0.057842 6.68117 23.19336 13.82699 0.019657 0.006363 -0.020904 0.53694 2.34717 11.71333 -0.141586 0.060845 -0.035172 -0.30261 12.16425 15.13750 -0.038002 -0.025335 -0.014264 5.19713 23.54478 13.51882 -0.004195 -0.007480 0.013213 1.77488 1.50769 12.23242 -0.109675 -0.128926 0.032235 1.22251 12.47565 14.86225 -0.022334 0.012231 0.017538 0.03002 21.16686 11.82815 -0.052282 -0.009631 0.001052 7.64523 4.37978 13.81387 0.022609 -0.027244 0.028942 -0.41714 13.86153 21.29897 -0.011233 0.013887 0.003752 6.50691 14.48038 16.76923 0.003058 0.072657 0.002477 0.24207 21.04750 13.36653 0.000973 0.035806 0.003786 7.23812 4.31387 12.31292 0.043831 0.000615 -0.007100 -0.40434 15.34278 20.69026 0.039816 -0.196397 -0.011978 6.13893 12.98641 17.02525 -0.037790 -0.075204 0.020870 1.48957 20.91017 8.92913 0.001131 -0.004758 0.029934 5.01355 17.40754 16.65277 0.021596 -0.017689 -0.000467 2.69512 19.94739 8.64101 -0.083809 0.039008 -0.041910 3.62226 18.09122 16.99229 -0.039685 0.006755 0.002683 6.73647 1.46884 13.94374 0.008046 0.022903 -0.022781 7.45001 0.21181 13.34026 0.027851 -0.052127 0.108804 6.19482 6.36506 18.46306 -0.007024 0.013563 -0.043941 1.01895 8.87012 19.57822 -0.001299 -0.102410 0.077342 5.88498 7.90162 18.55479 -0.025980 0.036240 0.052932 1.23969 7.29634 20.05168 -0.112744 0.122583 -0.194450 1.54572 2.23623 17.78897 0.002529 -0.016328 0.013262 0.75690 1.61244 16.55946 -0.034158 -0.037096 0.008993 3.73838 22.96911 18.45133 0.042174 0.036718 -0.057859 5.23352 22.52562 18.49493 -0.038266 -0.032158 -0.057842 -1.35717 24.89720 15.13750 -0.038002 -0.025335 -0.014264 0.16795 25.20860 14.86225 -0.022334 0.012231 0.017538 7.56147 1.74742 16.76923 0.003058 0.072657 0.002477 7.19348 0.25346 17.02525 -0.037790 -0.075204 0.020870 6.06811 4.67458 16.65277 0.021596 -0.017689 -0.000467 4.67682 5.35826 16.99229 -0.039685 0.006755 0.002683 8.79665 7.98157 9.20158 0.035753 0.017986 -0.002912 4.69101 9.94419 10.27132 -0.024485 0.005139 0.032174 5.72781 6.65737 14.20403 0.013161 0.007070 -0.054437 1.88819 18.99466 11.29956 -0.023685 -0.011136 -0.055342 5.73431 2.65317 18.91652 0.019553 0.066637 -0.033570 7.74209 20.71453 9.20158 0.035753 0.017986 -0.002912 -0.90448 17.39264 16.70572 0.014519 0.011624 -0.077667 3.63645 22.67714 10.27132 -0.024485 0.005139 0.032174 2.69485 15.66717 15.30504 -0.011125 0.016248 -0.027164 4.67326 19.39032 14.20403 0.013161 0.007070 -0.054437 2.94275 6.26171 11.29956 -0.023685 -0.011136 -0.055342 4.67975 15.38613 18.91652 0.019553 0.066637 -0.033570 1.73048 12.75418 18.97261 -0.029111 -0.033512 -0.017922 0.15008 4.65969 16.70572 0.014519 0.011624 -0.077667 3.74941 2.93422 15.30504 -0.011125 0.016248 -0.027164 2.78504 0.02122 18.97261 -0.029111 -0.033512 -0.017922 1.57732 9.66105 10.30676 0.011625 -0.021483 -0.013436 7.65621 10.45796 11.16281 -0.015657 -0.009876 -0.035722 2.95285 5.95732 15.57636 0.018371 0.025368 -0.024416 4.72746 19.72714 9.72461 -0.002476 -0.031103 0.037964 2.80589 3.58289 18.32447 0.037733 0.039468 0.021111 0.52276 22.39400 10.30676 0.011625 -0.021483 -0.013436 5.92395 15.99042 15.43421 -0.027854 0.015753 0.007010 6.60165 23.19091 11.16281 -0.015657 -0.009876 -0.035722 -0.31018 14.91491 14.54532 0.038072 -0.032438 0.026577 1.89829 18.69028 15.57636 0.018371 0.025368 -0.024416 5.78202 6.99418 9.72461 -0.002476 -0.031103 0.037964 1.75133 16.31584 18.32447 0.037733 0.039468 0.021111 4.32967 11.70488 20.00662 0.023580 0.003870 0.049841 6.97850 3.25747 15.43421 -0.027854 0.015753 0.007010 0.74438 2.18195 14.54532 0.038072 -0.032438 0.026577 3.27511 24.43784 20.00662 0.023580 0.003870 0.049841 ----------------------------------------------------------------------------------- total drift: 0.090398 -0.434945 0.175511 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.2695340593 eV energy without entropy= -1370.2695340593 energy(sigma->0) = -1370.26953406 d Force = 0.5049763E-01[ 0.136E-01, 0.874E-01] d Energy = 0.5131796E-01-0.820E-03 d Force =-0.1297550E+02[-0.126E+02,-0.134E+02] d Ewald =-0.1297594E+02 0.445E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.051318 1 .order -0.050498 -0.087355 -0.013640 (g-gl).g = 0.207E+00 g.g = 0.207E+00 gl.gl = 0.243E+00 g(Force) = 0.207E+00 g(Stress)= 0.000E+00 ortho =-0.902E-02 gamma = 0.85159 trial = 0.43729 opt step = 0.51233 (harmonic = 0.51820) maximal distance =0.01961247 next E = -1370.270709 (d E = -0.05249) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.2916087E-03 (-0.8050333E-01) number of electron 1120.0000018 magnetization augmentation part 70.0697410 magnetization free energy = -0.134951681744E+04 energy without entropy= -0.134951681744E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1657395E-02 (-0.1869101E-02) number of electron 1120.0000018 magnetization augmentation part 70.0703367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0187 1.0187 free energy = -0.134951847484E+04 energy without entropy= -0.134951847484E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.8008213E-04 (-0.4987144E-04) number of electron 1120.0000018 magnetization augmentation part 70.0703367 magnetization free energy = -0.134951839475E+04 energy without entropy= -0.134951839475E+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 -43.3504 2 -42.8213 3 -43.3504 4 -42.7983 5 -42.8902 6 -42.8444 7 -42.8751 8 -42.8213 9 -42.6444 10 -42.7983 11 -42.8902 12 -42.9325 13 -42.8444 14 -42.8751 15 -42.6444 16 -42.9325 17 -98.0886 18 -98.8649 19 -98.6493 20 -97.9662 21 -98.0886 22 -98.5341 23 -98.8573 24 -98.8649 25 -98.6493 26 -97.9662 27 -98.7359 28 -98.5341 29 -98.8573 30 -98.6262 31 -98.7359 32 -98.6262 33 -77.7243 34 -77.8851 35 -77.9390 36 -77.1589 37 -78.8655 38 -77.7243 39 -78.0935 40 -78.5342 41 -78.3784 42 -78.3059 43 -77.5204 44 -78.3874 45 -78.3107 46 -77.2380 47 -78.5116 48 -77.9934 49 -77.8433 50 -77.8851 51 -78.2294 52 -78.4584 53 -77.9390 54 -78.2143 55 -78.5876 56 -78.3936 57 -78.2314 58 -77.7117 59 -77.1589 60 -77.8430 61 -78.1525 62 -78.8524 63 -78.7280 64 -78.7901 65 -78.8860 66 -78.6410 67 -78.3940 68 -78.1724 69 -78.8655 70 -79.0608 71 -79.5038 72 -78.6488 73 -78.7384 74 -78.9402 75 -77.6062 76 -78.0935 77 -78.5342 78 -78.1731 79 -78.3784 80 -78.3059 81 -77.5204 82 -78.2215 83 -78.3874 84 -78.3107 85 -77.2380 86 -78.3165 87 -78.5116 88 -77.9934 89 -77.8433 90 -78.3898 91 -78.2294 92 -78.4584 93 -78.3366 94 -78.2143 95 -78.5876 96 -78.3179 97 -78.3936 98 -78.2314 99 -77.7117 100 -78.2482 101 -77.8430 102 -78.1525 103 -77.9565 104 -78.8524 105 -78.9388 106 -78.5574 107 -78.5453 108 -78.7280 109 -78.7901 110 -78.8860 111 -78.6457 112 -78.6410 113 -78.3940 114 -78.1724 115 -78.7441 116 -79.0608 117 -79.5038 118 -79.3581 119 -78.6488 120 -78.7384 121 -78.9402 122 -78.7398 123 -77.6062 124 -78.5566 125 -78.1731 126 -78.2215 127 -78.3165 128 -78.3898 129 -78.3366 130 -78.3179 131 -78.2482 132 -77.9565 133 -78.9388 134 -78.5574 135 -78.5453 136 -78.6457 137 -78.7441 138 -79.3581 139 -78.7398 140 -78.5566 141 -42.5969 142 -42.2187 143 -42.0031 144 -42.4846 145 -42.0509 146 -42.0845 147 -41.4648 148 -41.7931 149 -42.2212 150 -43.0203 151 -41.9580 152 -41.9747 153 -41.8851 154 -42.4112 155 -41.7049 156 -41.5668 157 -42.5969 158 -42.7176 159 -43.1036 160 -42.2187 161 -42.4653 162 -42.9460 163 -41.7099 164 -42.2343 165 -43.1072 166 -42.1463 167 -42.0897 168 -41.4882 169 -41.4274 170 -41.5024 171 -42.0031 172 -42.5072 173 -42.4846 174 -42.7921 175 -41.7434 176 -42.6073 177 -42.1638 178 -40.9479 179 -42.0509 180 -42.0845 181 -41.4648 182 -41.7427 183 -41.7931 184 -42.2212 185 -43.0203 186 -42.1465 187 -41.9580 188 -41.9747 189 -41.8851 190 -41.8508 191 -42.4112 192 -41.7049 193 -41.5668 194 -42.1244 195 -42.7176 196 -43.1036 197 -43.0349 198 -42.4653 199 -42.9460 200 -42.7047 201 -41.7099 202 -42.2343 203 -43.1072 204 -42.2277 205 -42.1463 206 -42.0897 207 -41.4882 208 -42.1262 209 -41.4274 210 -42.1596 211 -41.5024 212 -42.1992 213 -42.5072 214 -42.7921 215 -41.7434 216 -42.6073 217 -42.1638 218 -40.9479 219 -41.7427 220 -42.1465 221 -41.8508 222 -42.1244 223 -43.0349 224 -42.7047 225 -42.2277 226 -42.1262 227 -42.1596 228 -42.1992 229 -39.3092 230 -38.5914 231 -38.8093 232 -38.6541 233 -38.8190 234 -39.3092 235 -38.9742 236 -38.5914 237 -38.8032 238 -38.8093 239 -38.6541 240 -38.8190 241 -38.8176 242 -38.9742 243 -38.8032 244 -38.8176 245 -96.6022 246 -96.4119 247 -97.0588 248 -96.9103 249 -96.6698 250 -96.6022 251 -97.4287 252 -96.4119 253 -97.0412 254 -97.0588 255 -96.9103 256 -96.6698 257 -96.2579 258 -97.4287 259 -97.0412 260 -96.2579 E-fermi : -3.5298 XC(G=0): -4.2118 alpha+bet : -3.4415 Fermi energy: -3.5298236068 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0131 2.00000 2 -32.0131 2.00000 3 -31.6952 2.00000 4 -31.6952 2.00000 5 -31.5494 2.00000 6 -31.5494 2.00000 7 -31.5408 2.00000 8 -31.5408 2.00000 9 -31.5383 2.00000 10 -31.5383 2.00000 11 -31.5362 2.00000 12 -31.5362 2.00000 13 -31.3803 2.00000 14 -31.3803 2.00000 15 -31.3152 2.00000 16 -31.3152 2.00000 17 -27.2816 2.00000 18 -27.2816 2.00000 19 -27.2579 2.00000 20 -27.2579 2.00000 21 -27.0980 2.00000 22 -27.0980 2.00000 23 -27.0136 2.00000 24 -27.0136 2.00000 25 -26.9809 2.00000 26 -26.9809 2.00000 27 -26.8566 2.00000 28 -26.8566 2.00000 29 -26.4136 2.00000 30 -26.4136 2.00000 31 -26.3630 2.00000 32 -26.3630 2.00000 33 -24.1635 2.00000 34 -24.1635 2.00000 35 -24.0431 2.00000 36 -24.0431 2.00000 37 -23.7862 2.00000 38 -23.7862 2.00000 39 -23.6265 2.00000 40 -23.6261 2.00000 41 -23.5884 2.00000 42 -23.5867 2.00000 43 -23.5501 2.00000 44 -23.5489 2.00000 45 -23.5362 2.00000 46 -23.5354 2.00000 47 -23.4915 2.00000 48 -23.4913 2.00000 49 -23.4721 2.00000 50 -23.4715 2.00000 51 -23.4332 2.00000 52 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-0.031443 0.010547 7.57218 1.31311 21.28352 -0.066680 -0.005147 -0.053413 2.64924 7.85672 16.41193 0.020397 -0.024645 0.023890 5.01201 17.60931 9.05554 -0.006378 0.072170 -0.049963 2.52881 5.68392 19.46228 -0.007798 -0.031003 0.058128 1.43407 8.08265 17.34216 -0.023727 0.009175 -0.044912 6.40508 17.35208 8.40672 -0.114747 -0.000800 0.031227 1.61944 5.30113 20.63494 -0.256305 0.177833 -0.056695 8.65958 0.26036 10.54414 0.001480 0.041429 -0.002271 7.73554 10.46032 13.82697 0.023628 0.005251 -0.021755 -0.51817 15.08071 11.71050 -0.197448 0.086800 -0.009058 7.12560 0.28085 10.82343 -0.048941 0.056697 0.013252 6.25153 10.81143 13.51856 0.002315 -0.007347 0.020593 0.71693 14.23828 12.23158 -0.105340 -0.135443 0.053599 1.08399 8.43370 11.82777 -0.052942 -0.015418 0.007593 6.59101 17.11193 13.81412 0.022512 -0.030708 0.038292 0.63620 1.12854 21.29990 -0.009696 0.021850 -0.007094 1.29694 8.31521 13.36611 0.000396 0.033608 0.004270 6.18432 17.04655 12.31326 0.044967 0.003807 -0.004057 0.65276 2.61037 20.68947 0.039547 -0.236996 -0.017943 2.54340 8.17684 8.92962 -0.000758 0.000164 0.031369 3.74846 7.21429 8.63983 -0.085994 0.037011 -0.041671 0.63741 24.28179 11.45369 -0.003831 0.063316 0.094142 5.68183 14.20228 13.94321 0.009564 0.022745 -0.022286 0.14668 24.46499 12.92531 0.053770 -0.008069 0.019245 6.39495 12.94385 13.34218 0.038314 -0.057157 0.110467 5.13982 19.09878 18.46364 -0.007543 0.019240 -0.041936 -0.03424 21.60152 19.57660 -0.016226 -0.119881 0.084460 4.82929 20.63587 18.55316 -0.013595 0.023956 0.060421 0.18281 20.02841 20.05335 -0.112270 0.127717 -0.201332 5.91400 20.04028 11.38110 0.007053 -0.042391 -0.004029 1.71215 5.36510 14.07997 -0.018677 0.027944 -0.017613 5.79267 12.91378 20.37365 0.054578 0.046936 -0.024074 0.49049 14.96928 17.78902 0.016268 -0.001195 0.017140 6.67949 21.30827 11.91423 0.002957 -0.032649 -0.008974 0.87576 4.09191 13.65938 0.003880 -0.031443 0.010547 6.51762 14.04607 21.28352 -0.066680 -0.005147 -0.053413 -0.29757 14.34500 16.55947 -0.030967 -0.037696 0.020370 1.59468 20.58967 16.41193 0.020397 -0.024645 0.023890 6.06656 4.87635 9.05554 -0.006378 0.072170 -0.049963 1.47425 18.41688 19.46228 -0.007798 -0.031003 0.058128 4.79274 10.23628 18.45110 0.052757 0.028125 -0.064871 0.37951 20.81561 17.34216 -0.023727 0.009175 -0.044912 7.45964 4.61912 8.40672 -0.114747 -0.000800 0.031227 0.56489 18.03409 20.63494 -0.256305 0.177833 -0.056695 6.28839 9.79294 18.49497 -0.047278 -0.033168 -0.064414 6.68098 23.19328 13.82697 0.023628 0.005251 -0.021755 0.53639 2.34775 11.71050 -0.197448 0.086800 -0.009058 -0.30260 12.16345 15.13631 -0.049236 -0.021256 -0.009479 5.19697 23.54439 13.51856 0.002315 -0.007347 0.020593 1.77149 1.50533 12.23158 -0.105340 -0.135443 0.053599 1.22246 12.47593 14.86300 -0.024613 0.008934 0.016413 0.02943 21.16666 11.82777 -0.052942 -0.015418 0.007593 7.64557 4.37898 13.81412 0.022512 -0.030708 0.038292 -0.41836 13.86149 21.29990 -0.009696 0.021850 -0.007094 6.50714 14.48088 16.76861 0.002392 0.056430 0.013300 0.24238 21.04817 13.36611 0.000396 0.033608 0.004270 7.23888 4.31359 12.31326 0.044967 0.003807 -0.004057 -0.40179 15.34332 20.68947 0.039547 -0.236996 -0.017943 6.13885 12.98615 17.02448 -0.036395 -0.072316 0.020430 1.48885 20.90979 8.92962 -0.000758 0.000164 0.031369 5.01415 17.40801 16.65392 0.017032 -0.011055 0.006330 2.69390 19.94724 8.63983 -0.085994 0.037011 -0.041671 3.62280 18.09204 16.99238 -0.039395 0.006873 0.004039 6.73639 1.46933 13.94321 0.009564 0.022745 -0.022286 7.44951 0.21090 13.34218 0.038314 -0.057157 0.110467 6.19438 6.36583 18.46364 -0.007543 0.019240 -0.041936 1.02032 8.86856 19.57660 -0.016226 -0.119881 0.084460 5.88385 7.90292 18.55316 -0.013595 0.023956 0.060421 1.23737 7.29546 20.05335 -0.112270 0.127717 -0.201332 1.54505 2.23632 17.78902 0.016268 -0.001195 0.017140 0.75699 1.61205 16.55947 -0.030967 -0.037696 0.020370 3.73818 22.96924 18.45110 0.052757 0.028125 -0.064871 5.23383 22.52590 18.49497 -0.047278 -0.033168 -0.064414 -1.35715 24.89641 15.13631 -0.049236 -0.021256 -0.009479 0.16790 25.20888 14.86300 -0.024613 0.008934 0.016413 7.56170 1.74792 16.76861 0.002392 0.056430 0.013300 7.19340 0.25319 17.02448 -0.036395 -0.072316 0.020430 6.06871 4.67505 16.65392 0.017032 -0.011055 0.006330 4.67736 5.35909 16.99238 -0.039395 0.006873 0.004039 8.79716 7.98227 9.20019 0.031690 0.017664 -0.000811 4.69124 9.94388 10.27128 -0.024928 0.006555 0.030809 5.72846 6.65763 14.20312 0.013145 0.007734 -0.056031 1.88750 18.99457 11.29957 -0.020442 -0.011633 -0.053537 5.73387 2.65460 18.91637 0.020331 0.062158 -0.032976 7.74260 20.71523 9.20019 0.031690 0.017664 -0.000811 -0.90567 17.39246 16.70513 0.016903 0.012549 -0.078897 3.63668 22.67683 10.27128 -0.024928 0.006555 0.030809 2.69510 15.66763 15.30486 -0.010746 0.015406 -0.026770 4.67390 19.39059 14.20312 0.013145 0.007734 -0.056031 2.94206 6.26162 11.29957 -0.020442 -0.011633 -0.053537 4.67931 15.38755 18.91637 0.020331 0.062158 -0.032976 1.73008 12.75416 18.97250 -0.028235 -0.032911 -0.015828 0.14889 4.65951 16.70513 0.016903 0.012549 -0.078897 3.74966 2.93468 15.30486 -0.010746 0.015406 -0.026770 2.78464 0.02121 18.97250 -0.028235 -0.032911 -0.015828 1.57781 9.66060 10.30657 0.009359 -0.019730 -0.011729 7.65691 10.45754 11.16297 -0.017241 -0.010289 -0.035638 2.95357 5.95831 15.57620 0.018235 0.022273 -0.024201 4.72757 19.72638 9.72417 -0.003549 -0.029619 0.037261 2.80584 3.58308 18.32374 0.037738 0.041660 0.023973 0.52325 22.39356 10.30657 0.009359 -0.019730 -0.011729 5.92382 15.99071 15.43458 -0.027937 0.015082 0.007011 6.60235 23.19049 11.16297 -0.017241 -0.010289 -0.035638 -0.30949 14.91489 14.54512 0.036681 -0.033377 0.029187 1.89902 18.69127 15.57620 0.018235 0.022273 -0.024201 5.78212 6.99342 9.72417 -0.003549 -0.029619 0.037261 1.75128 16.31603 18.32374 0.037738 0.041660 0.023973 4.32946 11.70439 20.00704 0.024554 0.005401 0.048250 6.97838 3.25776 15.43458 -0.027937 0.015082 0.007011 0.74507 2.18193 14.54512 0.036681 -0.033377 0.029187 3.27490 24.43735 20.00704 0.024554 0.005401 0.048250 ----------------------------------------------------------------------------------- total drift: 0.068750 -0.406373 0.160413 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.2709914896 eV energy without entropy= -1370.2709914896 energy(sigma->0) = -1370.27099149 d Force = 0.1261013E-02[ 0.181E-03, 0.234E-02] d Energy = 0.1457430E-02-0.196E-03 d Force =-0.2142326E+01[-0.213E+01,-0.215E+01] d Ewald =-0.2142325E+01-0.100E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1593539E-01 (-0.2128853E+01) number of electron 1119.9999962 magnetization augmentation part 70.0665569 magnetization free energy = -0.134953441022E+04 energy without entropy= -0.134953441022E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4328202E-01 (-0.4830723E-01) number of electron 1119.9999962 magnetization augmentation part 70.0749380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9997 0.9997 free energy = -0.134957769224E+04 energy without entropy= -0.134957769224E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2519036E-02 (-0.1304696E-02) number of electron 1119.9999962 magnetization augmentation part 70.0688854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 1.0463 1.8753 free energy = -0.134957517320E+04 energy without entropy= -0.134957517320E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6767947E-03 (-0.7710093E-03) number of electron 1119.9999962 magnetization augmentation part 70.0657365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3797 2.2274 0.9558 0.9558 free energy = -0.134957449641E+04 energy without entropy= -0.134957449641E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1975414E-04 (-0.1368685E-03) number of electron 1119.9999962 magnetization augmentation part 70.0664516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 2.4169 1.0779 1.0779 0.8378 free energy = -0.134957447665E+04 energy without entropy= -0.134957447665E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1782776E-04 (-0.4662713E-04) number of electron 1119.9999962 magnetization augmentation part 70.0664516 magnetization free energy = -0.134957449448E+04 energy without entropy= -0.134957449448E+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 -43.3503 2 -42.8238 3 -43.3503 4 -42.8030 5 -42.8828 6 -42.8436 7 -42.8794 8 -42.8238 9 -42.6435 10 -42.8030 11 -42.8828 12 -42.9389 13 -42.8436 14 -42.8794 15 -42.6435 16 -42.9389 17 -98.1107 18 -98.8747 19 -98.6587 20 -97.9686 21 -98.1107 22 -98.5442 23 -98.8597 24 -98.8747 25 -98.6587 26 -97.9686 27 -98.7375 28 -98.5442 29 -98.8597 30 -98.6277 31 -98.7375 32 -98.6277 33 -77.7001 34 -77.9002 35 -77.9435 36 -77.2356 37 -78.8690 38 -77.7001 39 -78.1036 40 -78.5310 41 -78.3966 42 -78.3107 43 -77.5296 44 -78.3877 45 -78.3422 46 -77.2472 47 -78.5296 48 -77.9401 49 -77.8304 50 -77.9002 51 -78.2359 52 -78.4547 53 -77.9435 54 -78.2285 55 -78.5877 56 -78.3978 57 -78.2656 58 -77.7117 59 -77.2356 60 -77.8491 61 -78.1583 62 -78.8679 63 -78.7292 64 -78.7948 65 -78.8887 66 -78.6501 67 -78.3794 68 -78.1233 69 -78.8690 70 -79.0767 71 -79.4904 72 -78.6510 73 -78.7409 74 -78.9530 75 -77.6177 76 -78.1036 77 -78.5310 78 -78.1857 79 -78.3966 80 -78.3107 81 -77.5296 82 -78.2405 83 -78.3877 84 -78.3422 85 -77.2472 86 -78.3063 87 -78.5296 88 -77.9401 89 -77.8304 90 -78.3894 91 -78.2359 92 -78.4547 93 -78.3380 94 -78.2285 95 -78.5877 96 -78.3268 97 -78.3978 98 -78.2656 99 -77.7117 100 -78.2470 101 -77.8491 102 -78.1583 103 -77.9388 104 -78.8679 105 -78.9521 106 -78.5414 107 -78.5786 108 -78.7292 109 -78.7948 110 -78.8887 111 -78.6461 112 -78.6501 113 -78.3794 114 -78.1233 115 -78.7560 116 -79.0767 117 -79.4904 118 -79.3597 119 -78.6510 120 -78.7409 121 -78.9530 122 -78.7133 123 -77.6177 124 -78.5548 125 -78.1857 126 -78.2405 127 -78.3063 128 -78.3894 129 -78.3380 130 -78.3268 131 -78.2470 132 -77.9388 133 -78.9521 134 -78.5414 135 -78.5786 136 -78.6461 137 -78.7560 138 -79.3597 139 -78.7133 140 -78.5548 141 -42.6287 142 -42.2501 143 -42.0496 144 -42.5017 145 -42.0598 146 -42.0820 147 -41.4711 148 -41.7855 149 -42.2194 150 -43.0362 151 -41.9618 152 -41.9590 153 -41.8600 154 -42.4319 155 -41.6977 156 -41.5428 157 -42.6287 158 -42.7260 159 -43.0737 160 -42.2501 161 -42.4847 162 -42.9603 163 -41.7114 164 -42.2324 165 -43.0734 166 -42.1452 167 -42.0969 168 -41.5395 169 -41.4296 170 -41.5368 171 -42.0496 172 -42.5277 173 -42.5017 174 -42.7922 175 -41.7297 176 -42.6284 177 -42.1472 178 -41.0339 179 -42.0598 180 -42.0820 181 -41.4711 182 -41.7672 183 -41.7855 184 -42.2194 185 -43.0362 186 -42.1484 187 -41.9618 188 -41.9590 189 -41.8600 190 -41.8565 191 -42.4319 192 -41.6977 193 -41.5428 194 -42.1357 195 -42.7260 196 -43.0737 197 -43.0263 198 -42.4847 199 -42.9603 200 -42.7125 201 -41.7114 202 -42.2324 203 -43.0734 204 -42.2017 205 -42.1452 206 -42.0969 207 -41.5395 208 -42.0948 209 -41.4296 210 -42.1359 211 -41.5368 212 -42.1772 213 -42.5277 214 -42.7922 215 -41.7297 216 -42.6284 217 -42.1472 218 -41.0339 219 -41.7672 220 -42.1484 221 -41.8565 222 -42.1357 223 -43.0263 224 -42.7125 225 -42.2017 226 -42.0948 227 -42.1359 228 -42.1772 229 -39.3128 230 -38.6041 231 -38.8140 232 -38.6580 233 -38.8167 234 -39.3128 235 -38.9726 236 -38.6041 237 -38.7977 238 -38.8140 239 -38.6580 240 -38.8167 241 -38.8032 242 -38.9726 243 -38.7977 244 -38.8032 245 -96.6051 246 -96.4181 247 -97.0622 248 -96.9037 249 -96.6521 250 -96.6051 251 -97.4364 252 -96.4181 253 -97.0331 254 -97.0622 255 -96.9037 256 -96.6521 257 -96.2470 258 -97.4364 259 -97.0331 260 -96.2470 E-fermi : -3.5343 XC(G=0): -4.2121 alpha+bet : -3.4415 Fermi energy: -3.5342801696 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0164 2.00000 2 -32.0164 2.00000 3 -31.6937 2.00000 4 -31.6937 2.00000 5 -31.5430 2.00000 6 -31.5430 2.00000 7 -31.5403 2.00000 8 -31.5403 2.00000 9 -31.5325 2.00000 10 -31.5325 2.00000 11 -31.5315 2.00000 12 -31.5315 2.00000 13 -31.3842 2.00000 14 -31.3842 2.00000 15 -31.3276 2.00000 16 -31.3276 2.00000 17 -27.2687 2.00000 18 -27.2687 2.00000 19 -27.2668 2.00000 20 -27.2668 2.00000 21 -27.1010 2.00000 22 -27.1010 2.00000 23 -27.0159 2.00000 24 -27.0159 2.00000 25 -26.9632 2.00000 26 -26.9632 2.00000 27 -26.8608 2.00000 28 -26.8608 2.00000 29 -26.4090 2.00000 30 -26.4090 2.00000 31 -26.3533 2.00000 32 -26.3533 2.00000 33 -24.1488 2.00000 34 -24.1488 2.00000 35 -24.0449 2.00000 36 -24.0449 2.00000 37 -23.8019 2.00000 38 -23.8019 2.00000 39 -23.6407 2.00000 40 -23.6404 2.00000 41 -23.5914 2.00000 42 -23.5898 2.00000 43 -23.5526 2.00000 44 -23.5514 2.00000 45 -23.5394 2.00000 46 -23.5384 2.00000 47 -23.5117 2.00000 48 -23.5114 2.00000 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0.042569 0.015338 -0.023931 7.73282 8.57082 11.91026 0.000398 -0.074486 -0.005579 -0.17427 16.82706 13.65910 0.009340 -0.013912 0.005932 7.56658 1.31779 21.27840 -0.066950 0.022334 0.001835 2.65035 7.85441 16.41775 0.018158 -0.026846 0.017325 5.01334 17.60831 9.05399 0.000452 0.060793 -0.061258 2.52797 5.67913 19.46841 0.010885 -0.055127 0.026953 1.43303 8.08302 17.34451 -0.052453 -0.014979 -0.033633 6.40640 17.35632 8.40641 -0.042696 0.017652 0.015169 1.61499 5.30262 20.63887 -0.264532 0.114372 -0.040078 8.65583 0.25854 10.54625 0.086787 -0.028114 -0.020500 7.73519 10.46007 13.82642 0.005648 0.016924 -0.016970 -0.52505 15.08536 11.69699 -0.143407 0.041060 0.003331 7.12436 0.28668 10.82639 -0.115543 -0.009003 0.025295 6.25083 10.80945 13.51777 -0.019672 -0.011851 0.000571 0.69869 14.22419 12.22876 -0.075860 -0.168881 0.155986 1.08007 8.43242 11.82613 -0.048566 -0.020512 0.018834 6.59311 17.10749 13.81613 0.024706 -0.024176 0.034939 0.63021 1.12883 21.30412 0.020216 0.106628 -0.132392 1.29843 8.31907 13.36425 -0.003620 0.024305 0.000308 6.18889 17.04533 12.31480 0.030959 -0.008473 -0.019251 0.66560 2.60776 20.68533 0.021957 -0.185498 0.008940 2.53997 8.17508 8.93261 -0.012927 -0.003722 0.030556 3.74082 7.21442 8.63337 -0.011182 0.018428 -0.042600 0.63001 24.29409 11.45585 -0.003063 0.027597 0.057944 5.68165 14.20510 13.94023 0.016958 0.040494 -0.005636 0.16138 24.45052 12.93595 0.009550 -0.028526 0.056365 6.39341 12.93831 13.35362 0.012701 -0.038240 0.117333 5.13757 19.10280 18.46546 -0.021284 0.043383 -0.044117 -0.02817 21.59156 19.57080 -0.028299 -0.123089 0.091197 4.82365 20.64249 18.54679 -0.018066 0.018533 0.054169 0.16945 20.02704 20.05682 0.027071 0.021029 -0.170380 5.91437 20.03423 11.37754 -0.024795 -0.057724 -0.044387 1.71380 5.36921 14.08342 -0.022513 0.024273 -0.028756 5.79047 12.91731 20.37036 0.042569 0.015338 -0.023931 0.48770 14.96969 17.78965 0.074327 0.065404 0.019936 6.67826 21.30378 11.91026 0.000398 -0.074486 -0.005579 0.88029 4.09410 13.65910 0.009340 -0.013912 0.005932 6.51202 14.05074 21.27840 -0.066950 0.022334 0.001835 -0.29783 14.34231 16.55997 -0.023551 -0.023941 0.013305 1.59580 20.58736 16.41775 0.018158 -0.026846 0.017325 6.06790 4.87535 9.05399 0.000452 0.060793 -0.061258 1.47341 18.41209 19.46841 0.010885 -0.055127 0.026953 4.79297 10.23751 18.44859 0.060327 0.023512 -0.062569 0.37847 20.81597 17.34451 -0.052453 -0.014979 -0.033633 7.46096 4.62337 8.40641 -0.042696 0.017652 0.015169 0.56044 18.03557 20.63887 -0.264532 0.114372 -0.040078 6.28882 9.79353 18.49378 -0.042235 -0.031666 -0.052349 6.68063 23.19303 13.82642 0.005648 0.016924 -0.016970 0.52951 2.35240 11.69699 -0.143407 0.041060 0.003331 -0.30361 12.15924 15.13051 -0.008294 -0.043041 -0.019429 5.19627 23.54241 13.51777 -0.019672 -0.011851 0.000571 1.75324 1.49124 12.22876 -0.075860 -0.168881 0.155986 1.22169 12.47743 14.86693 -0.008315 0.026155 0.011350 0.02551 21.16537 11.82613 -0.048566 -0.020512 0.018834 7.64767 4.37454 13.81613 0.024706 -0.024176 0.034939 -0.42435 13.86178 21.30412 0.020216 0.106628 -0.132392 6.50827 14.48446 16.76595 -0.013601 0.001789 0.018111 0.24387 21.05202 13.36425 -0.003620 0.024305 0.000308 7.24344 4.31237 12.31480 0.030959 -0.008473 -0.019251 -0.38896 15.34072 20.68533 0.021957 -0.185498 0.008940 6.13767 12.98332 17.02131 -0.017450 -0.000311 0.016328 1.48541 20.90804 8.93261 -0.012927 -0.003722 0.030556 5.01737 17.40997 16.65945 -0.025139 0.041799 0.070271 2.68627 19.94738 8.63337 -0.011182 0.018428 -0.042600 3.62447 18.09607 16.99291 0.021088 -0.002035 0.036211 6.73621 1.47215 13.94023 0.016958 0.040494 -0.005636 7.44797 0.20535 13.35362 0.012701 -0.038240 0.117333 6.19213 6.36984 18.46546 -0.021284 0.043383 -0.044117 1.02638 8.85860 19.57080 -0.028299 -0.123089 0.091197 5.87821 7.90953 18.54679 -0.018066 0.018533 0.054169 1.22401 7.29408 20.05682 0.027071 0.021029 -0.170380 1.54226 2.23673 17.78965 0.074327 0.065404 0.019936 0.75673 1.60936 16.55997 -0.023551 -0.023941 0.013305 3.73841 22.97046 18.44859 0.060327 0.023512 -0.062569 5.23426 22.52648 18.49378 -0.042235 -0.031666 -0.052349 -1.35817 24.89220 15.13051 -0.008294 -0.043041 -0.019429 0.16713 25.21039 14.86693 -0.008315 0.026155 0.011350 7.56283 1.75151 16.76595 -0.013601 0.001789 0.018111 7.19223 0.25037 17.02131 -0.017450 -0.000311 0.016328 6.07193 4.67702 16.65945 -0.025139 0.041799 0.070271 4.67903 5.36312 16.99291 0.021088 -0.002035 0.036211 8.80024 7.98597 9.19364 0.029393 0.006513 -0.001380 4.69179 9.94257 10.27174 -0.016816 -0.001455 0.038884 5.73178 6.65907 14.19761 0.010549 0.006271 -0.052666 1.88381 18.99388 11.29841 -0.005483 -0.012441 -0.050414 5.73228 2.66266 18.91496 0.023631 0.052361 -0.033405 7.74568 20.71892 9.19364 0.029393 0.006513 -0.001380 -0.91089 17.39189 16.70063 0.026687 0.011517 -0.080766 3.63724 22.67552 10.27174 -0.016816 -0.001455 0.038884 2.69604 15.67014 15.30343 -0.015338 0.010725 -0.019942 4.67723 19.39202 14.19761 0.010549 0.006271 -0.052666 2.93837 6.26093 11.29841 -0.005483 -0.012441 -0.050414 4.67772 15.39562 18.91496 0.023631 0.052361 -0.033405 1.72755 12.75335 18.97161 -0.014747 -0.032250 -0.010383 0.14367 4.65893 16.70063 0.026687 0.011517 -0.080766 3.75060 2.93718 15.30343 -0.015338 0.010725 -0.019942 2.78211 0.02040 18.97161 -0.014747 -0.032250 -0.010383 1.58032 9.65808 10.30539 0.005534 -0.013140 -0.010173 7.65982 10.45532 11.16292 -0.020098 -0.017013 -0.033799 2.95738 5.96345 15.57496 0.026122 0.018443 -0.020772 4.72797 19.72214 9.72293 -0.010801 -0.019894 0.032640 2.80643 3.58490 18.32084 0.027823 0.043574 0.022793 0.52576 22.39104 10.30539 0.005534 -0.013140 -0.010173 5.92264 15.99241 15.43651 -0.028769 0.023610 0.003415 6.60526 23.18827 11.16292 -0.020098 -0.017013 -0.033799 -0.30546 14.91406 14.54479 0.030844 -0.029829 0.032150 1.90282 18.69640 15.57496 0.026122 0.018443 -0.020772 5.78253 6.98919 9.72293 -0.010801 -0.019894 0.032640 1.75187 16.31785 18.32084 0.027823 0.043574 0.022793 4.32903 11.70220 20.01008 0.022837 0.007710 0.042008 6.97720 3.25945 15.43651 -0.028769 0.023610 0.003415 0.74910 2.18111 14.54479 0.030844 -0.029829 0.032150 3.27447 24.43516 20.01008 0.022837 0.007710 0.042008 ----------------------------------------------------------------------------------- total drift: 0.061835 -0.458702 0.297679 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.3301763163 eV energy without entropy= -1370.3301763163 energy(sigma->0) = -1370.33017632 d Force = 0.5842139E-01[ 0.380E-01, 0.788E-01] d Energy = 0.5918483E-01-0.763E-03 d Force = 0.1568037E+00[ 0.463E+00,-0.149E+00] d Ewald = 0.1565383E+00 0.265E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.059185 1 .order -0.058421 -0.078839 -0.038003 (g-gl).g = 0.162E+00 g.g = 0.172E+00 gl.gl = 0.207E+00 g(Force) = 0.172E+00 g(Stress)= 0.000E+00 ortho = 0.241E-02 gamma = 0.78112 trial = 0.45230 opt step = 0.80330 (harmonic = 0.87322) maximal distance =0.02610360 next E = -1370.345279 (d E = -0.07429) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.9896223E-02 (-0.1285435E+01) number of electron 1119.9999926 magnetization augmentation part 70.0631824 magnetization free energy = -0.134956458043E+04 energy without entropy= -0.134956458043E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2638725E-01 (-0.2937010E-01) number of electron 1119.9999926 magnetization augmentation part 70.0694522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0110 1.0110 free energy = -0.134959096768E+04 energy without entropy= -0.134959096768E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1603734E-02 (-0.7712049E-03) number of electron 1119.9999926 magnetization augmentation part 70.0651575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4587 1.0380 1.8794 free energy = -0.134958936395E+04 energy without entropy= -0.134958936395E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4512664E-03 (-0.4398699E-03) number of electron 1119.9999926 magnetization augmentation part 70.0626390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 2.2149 0.9580 0.9580 free energy = -0.134958891268E+04 energy without entropy= -0.134958891268E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.6137736E-05 (-0.7799681E-04) number of electron 1119.9999926 magnetization augmentation part 70.0626390 magnetization free energy = -0.134958891882E+04 energy without entropy= -0.134958891882E+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 -43.3491 2 -42.8264 3 -43.3491 4 -42.8086 5 -42.8749 6 -42.8436 7 -42.8821 8 -42.8264 9 -42.6442 10 -42.8086 11 -42.8749 12 -42.9457 13 -42.8436 14 -42.8822 15 -42.6442 16 -42.9457 17 -98.1281 18 -98.8836 19 -98.6640 20 -97.9709 21 -98.1281 22 -98.5528 23 -98.8604 24 -98.8836 25 -98.6640 26 -97.9709 27 -98.7408 28 -98.5528 29 -98.8604 30 -98.6292 31 -98.7408 32 -98.6292 33 -77.6813 34 -77.9078 35 -77.9438 36 -77.3006 37 -78.8724 38 -77.6813 39 -78.1111 40 -78.5302 41 -78.4103 42 -78.3171 43 -77.5414 44 -78.3911 45 -78.3635 46 -77.2524 47 -78.5429 48 -77.8940 49 -77.8180 50 -77.9078 51 -78.2419 52 -78.4518 53 -77.9438 54 -78.2421 55 -78.5829 56 -78.4044 57 -78.2886 58 -77.7091 59 -77.3006 60 -77.8560 61 -78.1611 62 -78.8788 63 -78.7302 64 -78.7996 65 -78.8917 66 -78.6590 67 -78.3644 68 -78.0857 69 -78.8724 70 -79.0898 71 -79.4785 72 -78.6546 73 -78.7429 74 -78.9626 75 -77.6254 76 -78.1111 77 -78.5302 78 -78.1962 79 -78.4103 80 -78.3171 81 -77.5414 82 -78.2550 83 -78.3911 84 -78.3635 85 -77.2524 86 -78.3003 87 -78.5429 88 -77.8940 89 -77.8180 90 -78.3931 91 -78.2419 92 -78.4518 93 -78.3424 94 -78.2421 95 -78.5829 96 -78.3339 97 -78.4044 98 -78.2886 99 -77.7091 100 -78.2487 101 -77.8560 102 -78.1611 103 -77.9222 104 -78.8788 105 -78.9623 106 -78.5323 107 -78.6023 108 -78.7302 109 -78.7996 110 -78.8917 111 -78.6473 112 -78.6590 113 -78.3644 114 -78.0857 115 -78.7649 116 -79.0898 117 -79.4785 118 -79.3613 119 -78.6546 120 -78.7429 121 -78.9626 122 -78.6967 123 -77.6254 124 -78.5479 125 -78.1962 126 -78.2550 127 -78.3003 128 -78.3931 129 -78.3424 130 -78.3339 131 -78.2487 132 -77.9222 133 -78.9623 134 -78.5323 135 -78.6023 136 -78.6473 137 -78.7649 138 -79.3613 139 -78.6967 140 -78.5479 141 -42.6528 142 -42.2741 143 -42.0810 144 -42.5118 145 -42.0683 146 -42.0811 147 -41.4763 148 -41.7783 149 -42.2182 150 -43.0478 151 -41.9661 152 -41.9433 153 -41.8389 154 -42.4499 155 -41.6882 156 -41.5248 157 -42.6528 158 -42.7329 159 -43.0500 160 -42.2741 161 -42.5002 162 -42.9683 163 -41.7138 164 -42.2322 165 -43.0495 166 -42.1459 167 -42.1018 168 -41.5785 169 -41.4319 170 -41.5607 171 -42.0810 172 -42.5426 173 -42.5118 174 -42.7908 175 -41.7173 176 -42.6414 177 -42.1373 178 -41.1017 179 -42.0683 180 -42.0811 181 -41.4763 182 -41.7878 183 -41.7783 184 -42.2182 185 -43.0478 186 -42.1498 187 -41.9661 188 -41.9433 189 -41.8389 190 -41.8610 191 -42.4499 192 -41.6882 193 -41.5248 194 -42.1453 195 -42.7329 196 -43.0500 197 -43.0199 198 -42.5002 199 -42.9683 200 -42.7197 201 -41.7138 202 -42.2322 203 -43.0495 204 -42.1828 205 -42.1459 206 -42.1018 207 -41.5785 208 -42.0721 209 -41.4319 210 -42.1143 211 -41.5607 212 -42.1569 213 -42.5426 214 -42.7908 215 -41.7173 216 -42.6414 217 -42.1373 218 -41.1017 219 -41.7878 220 -42.1498 221 -41.8610 222 -42.1453 223 -43.0199 224 -42.7197 225 -42.1828 226 -42.0721 227 -42.1143 228 -42.1569 229 -39.3142 230 -38.6157 231 -38.8181 232 -38.6613 233 -38.8133 234 -39.3142 235 -38.9717 236 -38.6157 237 -38.7932 238 -38.8181 239 -38.6613 240 -38.8133 241 -38.7938 242 -38.9717 243 -38.7932 244 -38.7938 245 -96.6085 246 -96.4232 247 -97.0657 248 -96.8982 249 -96.6380 250 -96.6085 251 -97.4421 252 -96.4232 253 -97.0272 254 -97.0657 255 -96.8982 256 -96.6380 257 -96.2391 258 -97.4421 259 -97.0272 260 -96.2391 E-fermi : -3.5372 XC(G=0): -4.2134 alpha+bet : -3.4415 Fermi energy: -3.5371532695 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0176 2.00000 2 -32.0176 2.00000 3 -31.6928 2.00000 4 -31.6928 2.00000 5 -31.5470 2.00000 6 -31.5470 2.00000 7 -31.5360 2.00000 8 -31.5360 2.00000 9 -31.5277 2.00000 10 -31.5277 2.00000 11 -31.5236 2.00000 12 -31.5236 2.00000 13 -31.3875 2.00000 14 -31.3875 2.00000 15 -31.3391 2.00000 16 -31.3391 2.00000 17 -27.2752 2.00000 18 -27.2752 2.00000 19 -27.2574 2.00000 20 -27.2574 2.00000 21 -27.1053 2.00000 22 -27.1053 2.00000 23 -27.0182 2.00000 24 -27.0182 2.00000 25 -26.9489 2.00000 26 -26.9489 2.00000 27 -26.8651 2.00000 28 -26.8651 2.00000 29 -26.4079 2.00000 30 -26.4079 2.00000 31 -26.3454 2.00000 32 -26.3454 2.00000 33 -24.1351 2.00000 34 -24.1351 2.00000 35 -24.0465 2.00000 36 -24.0465 2.00000 37 -23.8144 2.00000 38 -23.8144 2.00000 39 -23.6517 2.00000 40 -23.6514 2.00000 41 -23.5946 2.00000 42 -23.5930 2.00000 43 -23.5550 2.00000 44 -23.5536 2.00000 45 -23.5430 2.00000 46 -23.5422 2.00000 47 -23.5266 2.00000 48 -23.5264 2.00000 49 -23.4736 2.00000 50 -23.4731 2.00000 51 -23.4448 2.00000 52 -23.4445 2.00000 53 -23.4306 2.00000 54 -23.4297 2.00000 55 -23.4119 2.00000 56 -23.4116 2.00000 57 -23.3919 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-0.028354 0.013239 5.01438 17.60753 9.05279 0.006113 0.050707 -0.069992 2.52731 5.67541 19.47317 0.024658 -0.072998 0.003399 1.43223 8.08331 17.34634 -0.074762 -0.033989 -0.024450 6.40742 17.35962 8.40617 0.013895 0.032706 0.003153 1.61154 5.30377 20.64192 -0.269552 0.069079 -0.028580 8.65293 0.25713 10.54788 0.152706 -0.082046 -0.033301 7.73491 10.45988 13.82599 -0.008260 0.025748 -0.012989 -0.53040 15.08897 11.68651 -0.096588 0.001178 0.013513 7.12340 0.29121 10.82869 -0.166086 -0.058499 0.035673 6.25029 10.80792 13.51715 -0.036656 -0.015551 -0.014525 0.68453 14.21326 12.22658 -0.056947 -0.192277 0.229016 1.07703 8.43142 11.82486 -0.045090 -0.025476 0.028843 6.59473 17.10404 13.81770 0.025784 -0.019120 0.032149 0.62557 1.12905 21.30739 0.045405 0.172360 -0.229525 1.29958 8.32206 13.36280 -0.007450 0.016161 -0.003221 6.19243 17.04438 12.31599 0.019588 -0.018380 -0.030941 0.67555 2.60574 20.68211 0.007416 -0.142610 0.031121 2.53730 8.17372 8.93493 -0.021857 -0.007770 0.030104 3.73490 7.21452 8.62836 0.045026 0.004217 -0.044658 0.62427 24.30363 11.45753 -0.003368 0.001882 0.033778 5.68151 14.20729 13.93792 0.022698 0.053081 0.006942 0.17279 24.43930 12.94420 -0.013791 -0.036849 0.070382 6.39222 12.93401 13.36250 -0.010709 -0.021315 0.122130 5.13582 19.10591 18.46687 -0.030818 0.063060 -0.044556 -0.02347 21.58383 19.56631 -0.038771 -0.126740 0.098265 4.81927 20.64762 18.54185 -0.019637 0.011286 0.051118 0.15909 20.02597 20.05952 0.140784 -0.071205 -0.142343 5.91466 20.02954 11.37477 -0.049540 -0.069481 -0.075446 1.71508 5.37241 14.08609 -0.025670 0.020397 -0.037243 5.78876 12.92005 20.36780 0.032974 -0.009384 -0.023850 0.48553 14.97001 17.79013 0.120437 0.118236 0.022597 6.67730 21.30030 11.90718 -0.001997 -0.106987 -0.002484 0.88381 4.09581 13.65889 0.013709 -0.000717 0.002318 6.50768 14.05437 21.27443 -0.067350 0.042375 0.041365 -0.29803 14.34022 16.56035 -0.017808 -0.013492 0.008310 1.59666 20.58557 16.42227 0.015886 -0.028354 0.013239 6.06894 4.87457 9.05279 0.006113 0.050707 -0.069992 1.47275 18.40837 19.47317 0.024658 -0.072998 0.003399 4.79315 10.23846 18.44665 0.065257 0.020243 -0.059035 0.37767 20.81626 17.34634 -0.074762 -0.033989 -0.024450 7.46198 4.62666 8.40617 0.013895 0.032706 0.003153 0.55698 18.03673 20.64192 -0.269552 0.069079 -0.028580 6.28915 9.79398 18.49285 -0.038210 -0.030505 -0.041521 6.68035 23.19284 13.82599 -0.008260 0.025748 -0.012989 0.52416 2.35601 11.68651 -0.096588 0.001178 0.013513 -0.30439 12.15598 15.12600 0.026082 -0.060801 -0.026960 5.19574 23.54087 13.51715 -0.036656 -0.015551 -0.014525 1.73908 1.48031 12.22658 -0.056947 -0.192277 0.229016 1.22109 12.47860 14.86997 0.002914 0.038303 0.007218 0.02247 21.16437 11.82486 -0.045090 -0.025476 0.028843 7.64929 4.37109 13.81770 0.025784 -0.019120 0.032149 -0.42899 13.86201 21.30739 0.045405 0.172360 -0.229525 6.50915 14.48725 16.76389 -0.026356 -0.041344 0.023171 0.24503 21.05502 13.36280 -0.007450 0.016161 -0.003221 7.24699 4.31143 12.31599 0.019588 -0.018380 -0.030941 -0.37901 15.33869 20.68211 0.007416 -0.142610 0.031121 6.13677 12.98113 17.01885 -0.002355 0.057384 0.014868 1.48274 20.90668 8.93493 -0.021857 -0.007770 0.030104 5.01987 17.41150 16.66375 -0.057681 0.080931 0.119502 2.68034 19.94748 8.62836 0.045026 0.004217 -0.044658 3.62577 18.09920 16.99332 0.069830 -0.010120 0.063388 6.73607 1.47434 13.93792 0.022698 0.053081 0.006942 7.44678 0.20105 13.36250 -0.010709 -0.021315 0.122130 6.19038 6.37296 18.46687 -0.030818 0.063060 -0.044556 1.03109 8.85087 19.56631 -0.038771 -0.126740 0.098265 5.87383 7.91466 18.54185 -0.019637 0.011286 0.051118 1.21365 7.29301 20.05952 0.140784 -0.071205 -0.142343 1.54009 2.23705 17.79013 0.120437 0.118236 0.022597 0.75653 1.60727 16.56035 -0.017808 -0.013492 0.008310 3.73860 22.97141 18.44665 0.065257 0.020243 -0.059035 5.23460 22.52694 18.49285 -0.038210 -0.030505 -0.041521 -1.35895 24.88893 15.12600 0.026082 -0.060801 -0.026960 0.16653 25.21155 14.86997 0.002914 0.038303 0.007218 7.56371 1.75429 16.76389 -0.026356 -0.041344 0.023171 7.19133 0.24817 17.01885 -0.002355 0.057384 0.014868 6.07443 4.67854 16.66375 -0.057681 0.080931 0.119502 4.68033 5.36625 16.99332 0.069830 -0.010120 0.063388 8.80263 7.98884 9.18855 0.022651 -0.000655 -0.000305 4.69222 9.94155 10.27210 -0.012275 -0.008216 0.045227 5.73436 6.66018 14.19334 0.009801 0.003562 -0.048206 1.88095 18.99335 11.29752 0.005132 -0.009698 -0.047236 5.73105 2.66892 18.91386 0.028977 0.039711 -0.033633 7.74807 20.72179 9.18855 0.022651 -0.000655 -0.000305 -0.91495 17.39144 16.69714 0.043153 0.007832 -0.071625 3.63766 22.67450 10.27210 -0.012275 -0.008216 0.045227 2.69677 15.67208 15.30233 -0.017893 0.004927 -0.015082 4.67981 19.39313 14.19334 0.009801 0.003562 -0.048206 2.93551 6.26040 11.29752 0.005132 -0.009698 -0.047236 4.67649 15.40188 18.91386 0.028977 0.039711 -0.033633 1.72559 12.75273 18.97092 -0.002335 -0.027503 -0.004319 0.13961 4.65849 16.69714 0.043153 0.007832 -0.071625 3.75133 2.93912 15.30233 -0.017893 0.004927 -0.015082 2.78015 0.01977 18.97092 -0.002335 -0.027503 -0.004319 1.58228 9.65612 10.30448 0.002494 -0.007792 -0.008753 7.66208 10.45360 11.16288 -0.023281 -0.021593 -0.032236 2.96033 5.96744 15.57400 0.029508 0.013488 -0.016851 4.72829 19.71886 9.72196 -0.017323 -0.011122 0.030411 2.80689 3.58631 18.31859 0.019200 0.043564 0.022923 0.52772 22.38908 10.30448 0.002494 -0.007792 -0.008753 5.92173 15.99372 15.43800 -0.028703 0.028877 -0.000374 6.60753 23.18655 11.16288 -0.023281 -0.021593 -0.032236 -0.30233 14.91342 14.54453 0.024721 -0.027222 0.035147 1.90577 18.70039 15.57400 0.029508 0.013488 -0.016851 5.78285 6.98590 9.72196 -0.017323 -0.011122 0.030411 1.75233 16.31926 18.31859 0.019200 0.043564 0.022923 4.32869 11.70051 20.01243 0.022196 0.010537 0.036326 6.97629 3.26076 15.43800 -0.028703 0.028877 -0.000374 0.75223 2.18046 14.54453 0.024721 -0.027222 0.035147 3.27413 24.43346 20.01243 0.022196 0.010537 0.036326 ----------------------------------------------------------------------------------- total drift: 0.060457 -0.431089 0.304873 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.3468150687 eV energy without entropy= -1370.3468150687 energy(sigma->0) = -1370.34681507 d Force = 0.1693897E-01[ 0.439E-02, 0.295E-01] d Energy = 0.1663875E-01 0.300E-03 d Force = 0.5445088E+00[ 0.730E+00, 0.359E+00] d Ewald = 0.5444300E+00 0.788E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2280455E-01 (-0.1258118E+01) number of electron 1119.9999899 magnetization augmentation part 70.0638323 magnetization free energy = -0.134961171723E+04 energy without entropy= -0.134961171723E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2592265E-01 (-0.2864346E-01) number of electron 1119.9999899 magnetization augmentation part 70.0667583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9923 0.9923 free energy = -0.134963763988E+04 energy without entropy= -0.134963763988E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1413332E-02 (-0.6998359E-03) number of electron 1119.9999899 magnetization augmentation part 70.0654134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 1.0432 1.8024 free energy = -0.134963622655E+04 energy without entropy= -0.134963622655E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2856209E-03 (-0.4103773E-03) number of electron 1119.9999899 magnetization augmentation part 70.0642813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3680 2.1091 0.9974 0.9974 free energy = -0.134963594093E+04 energy without entropy= -0.134963594093E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.2925366E-04 (-0.7443543E-04) number of electron 1119.9999899 magnetization augmentation part 70.0642813 magnetization free energy = -0.134963597018E+04 energy without entropy= -0.134963597018E+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 -43.3421 2 -42.8238 3 -43.3421 4 -42.8072 5 -42.8865 6 -42.8478 7 -42.8836 8 -42.8238 9 -42.6472 10 -42.8072 11 -42.8865 12 -42.9497 13 -42.8478 14 -42.8836 15 -42.6472 16 -42.9497 17 -98.1308 18 -98.8913 19 -98.6588 20 -97.9783 21 -98.1308 22 -98.5559 23 -98.8566 24 -98.8913 25 -98.6588 26 -97.9783 27 -98.7424 28 -98.5559 29 -98.8566 30 -98.6275 31 -98.7424 32 -98.6275 33 -77.7068 34 -77.9313 35 -77.9544 36 -77.2601 37 -78.8734 38 -77.7068 39 -78.1228 40 -78.5134 41 -78.4056 42 -78.3062 43 -77.5445 44 -78.3964 45 -78.3439 46 -77.2599 47 -78.5634 48 -77.9304 49 -77.8121 50 -77.9313 51 -78.2322 52 -78.4308 53 -77.9544 54 -78.2433 55 -78.6038 56 -78.4156 57 -78.2707 58 -77.7233 59 -77.2601 60 -77.8684 61 -78.1673 62 -78.8860 63 -78.7294 64 -78.8020 65 -78.8946 66 -78.6632 67 -78.3745 68 -78.0535 69 -78.8734 70 -79.0962 71 -79.4496 72 -78.6518 73 -78.7472 74 -78.9803 75 -77.6311 76 -78.1228 77 -78.5134 78 -78.1866 79 -78.4056 80 -78.3062 81 -77.5445 82 -78.2621 83 -78.3964 84 -78.3439 85 -77.2599 86 -78.2995 87 -78.5634 88 -77.9304 89 -77.8121 90 -78.3958 91 -78.2322 92 -78.4308 93 -78.3474 94 -78.2433 95 -78.6038 96 -78.3213 97 -78.4156 98 -78.2707 99 -77.7233 100 -78.2474 101 -77.8684 102 -78.1673 103 -77.9354 104 -78.8860 105 -78.9694 106 -78.5303 107 -78.6231 108 -78.7294 109 -78.8020 110 -78.8946 111 -78.6443 112 -78.6632 113 -78.3745 114 -78.0535 115 -78.7763 116 -79.0962 117 -79.4496 118 -79.3612 119 -78.6518 120 -78.7472 121 -78.9803 122 -78.6758 123 -77.6311 124 -78.5550 125 -78.1866 126 -78.2621 127 -78.2995 128 -78.3958 129 -78.3474 130 -78.3213 131 -78.2474 132 -77.9354 133 -78.9694 134 -78.5303 135 -78.6231 136 -78.6443 137 -78.7763 138 -79.3612 139 -78.6758 140 -78.5550 141 -42.6361 142 -42.2625 143 -42.1085 144 -42.5003 145 -42.0463 146 -42.0920 147 -41.4811 148 -41.7953 149 -42.2123 150 -43.0394 151 -41.9619 152 -41.9446 153 -41.8097 154 -42.4591 155 -41.7054 156 -41.4923 157 -42.6361 158 -42.7434 159 -42.9988 160 -42.2625 161 -42.5020 162 -42.8904 163 -41.7228 164 -42.2274 165 -43.0935 166 -42.1431 167 -42.1104 168 -41.6319 169 -41.4347 170 -41.5596 171 -42.1085 172 -42.5434 173 -42.5003 174 -42.7925 175 -41.7203 176 -42.6828 177 -42.1374 178 -41.1399 179 -42.0463 180 -42.0920 181 -41.4811 182 -41.7665 183 -41.7953 184 -42.2123 185 -43.0394 186 -42.1568 187 -41.9619 188 -41.9446 189 -41.8097 190 -41.8785 191 -42.4591 192 -41.7054 193 -41.4923 194 -42.1616 195 -42.7434 196 -42.9988 197 -43.0248 198 -42.5020 199 -42.8905 200 -42.7169 201 -41.7228 202 -42.2274 203 -43.0935 204 -42.1757 205 -42.1431 206 -42.1104 207 -41.6319 208 -42.0508 209 -41.4347 210 -42.1330 211 -41.5596 212 -42.1616 213 -42.5434 214 -42.7925 215 -41.7203 216 -42.6828 217 -42.1374 218 -41.1399 219 -41.7665 220 -42.1568 221 -41.8785 222 -42.1616 223 -43.0248 224 -42.7169 225 -42.1757 226 -42.0508 227 -42.1330 228 -42.1616 229 -39.3196 230 -38.6165 231 -38.8264 232 -38.6586 233 -38.8138 234 -39.3196 235 -38.9761 236 -38.6165 237 -38.7921 238 -38.8264 239 -38.6586 240 -38.8138 241 -38.7885 242 -38.9761 243 -38.7921 244 -38.7885 245 -96.6013 246 -96.4210 247 -97.0684 248 -96.9024 249 -96.6372 250 -96.6013 251 -97.4467 252 -96.4210 253 -97.0233 254 -97.0684 255 -96.9024 256 -96.6372 257 -96.2306 258 -97.4467 259 -97.0233 260 -96.2306 E-fermi : -3.5221 XC(G=0): -4.2113 alpha+bet : -3.4415 Fermi energy: -3.5220603340 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0227 2.00000 2 -32.0227 2.00000 3 -31.6971 2.00000 4 -31.6971 2.00000 5 -31.5551 2.00000 6 -31.5551 2.00000 7 -31.5360 2.00000 8 -31.5360 2.00000 9 -31.5266 2.00000 10 -31.5266 2.00000 11 -31.5188 2.00000 12 -31.5188 2.00000 13 -31.3849 2.00000 14 -31.3849 2.00000 15 -31.3398 2.00000 16 -31.3398 2.00000 17 -27.2841 2.00000 18 -27.2841 2.00000 19 -27.2558 2.00000 20 -27.2558 2.00000 21 -27.1111 2.00000 22 -27.1111 2.00000 23 -27.0212 2.00000 24 -27.0212 2.00000 25 -26.9504 2.00000 26 -26.9504 2.00000 27 -26.8712 2.00000 28 -26.8712 2.00000 29 -26.4100 2.00000 30 -26.4100 2.00000 31 -26.3331 2.00000 32 -26.3331 2.00000 33 -24.0823 2.00000 34 -24.0823 2.00000 35 -24.0429 2.00000 36 -24.0428 2.00000 37 -23.8214 2.00000 38 -23.8214 2.00000 39 -23.6516 2.00000 40 -23.6513 2.00000 41 -23.6246 2.00000 42 -23.6234 2.00000 43 -23.5599 2.00000 44 -23.5578 2.00000 45 -23.5544 2.00000 46 -23.5542 2.00000 47 -23.5204 2.00000 48 -23.5200 2.00000 49 -23.4790 2.00000 50 -23.4786 2.00000 51 -23.4478 2.00000 52 -23.4469 2.00000 53 -23.4361 2.00000 54 -23.4349 2.00000 55 -23.4148 2.00000 56 -23.4145 2.00000 57 -23.3833 2.00000 58 -23.3832 2.00000 59 -23.3301 2.00000 60 -23.3299 2.00000 61 -23.2928 2.00000 62 -23.2928 2.00000 63 -23.2859 2.00000 64 -23.2858 2.00000 65 -23.2580 2.00000 66 -23.2576 2.00000 67 -23.2407 2.00000 68 -23.2405 2.00000 69 -23.1602 2.00000 70 -23.1602 2.00000 71 -23.1065 2.00000 72 -23.1063 2.00000 73 -23.0574 2.00000 74 -23.0574 2.00000 75 -23.0490 2.00000 76 -23.0489 2.00000 77 -23.0343 2.00000 78 -23.0339 2.00000 79 -22.9920 2.00000 80 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7.12064 0.29480 10.83124 -0.110703 -0.030019 0.026856 6.24938 10.80631 13.51642 -0.036950 -0.016605 -0.014313 0.67064 14.20088 12.22709 -0.133296 -0.090949 0.062523 1.07368 8.43019 11.82399 -0.035393 -0.004757 0.009737 6.59654 17.10060 13.81952 0.027111 -0.005249 0.011393 0.62173 1.13119 21.30789 0.023795 0.114149 -0.117238 1.30058 8.32504 13.36141 -0.008906 0.015882 -0.002577 6.19596 17.04329 12.31676 0.022697 -0.016782 -0.029602 0.68495 2.60225 20.67945 -0.010354 -0.052883 0.061710 2.53456 8.17236 8.93744 -0.036746 0.008281 0.035869 3.72986 7.21467 8.62317 0.006325 -0.006119 -0.045521 0.61885 24.31258 11.45947 -0.005193 -0.028958 -0.000410 5.68164 14.20993 13.93584 0.021717 0.030451 -0.008029 0.18331 24.42838 12.95271 0.002491 -0.011709 0.031474 6.39099 12.92975 13.37217 -0.012102 -0.021104 0.127435 5.13385 19.10953 18.46769 -0.044626 0.058189 -0.055010 -0.01949 21.57518 19.56319 0.007637 -0.021596 0.070629 4.81495 20.65255 18.53780 -0.029129 0.012575 0.042900 0.15096 20.02417 20.06045 0.195702 -0.112909 -0.124486 5.91438 20.02436 11.37134 -0.002094 -0.047326 -0.035070 1.71600 5.37562 14.08818 -0.004641 0.027711 -0.019333 5.78753 12.92251 20.36513 0.022582 -0.034428 -0.028837 0.48485 14.97163 17.79083 0.089417 0.076143 -0.003250 6.67638 21.29584 11.90427 0.005259 -0.054910 -0.007467 0.88726 4.09739 13.65871 0.022648 0.027383 -0.004695 6.50287 14.05824 21.27117 -0.065648 0.030944 0.004043 -0.29841 14.33812 16.56081 -0.022300 -0.003249 -0.025778 1.59765 20.58358 16.42664 0.002949 -0.013897 0.020511 6.06998 4.87441 9.05089 0.000195 0.048646 -0.070606 1.47242 18.40407 19.47765 0.020509 -0.074133 0.017899 4.79405 10.23957 18.44417 0.039223 0.040366 -0.035696 0.37608 20.81615 17.34778 -0.077050 -0.040549 -0.024239 7.46309 4.63011 8.40598 0.013592 0.018817 -0.002087 0.55074 18.03858 20.64445 -0.248000 0.059514 -0.033474 6.28904 9.79406 18.49152 -0.021097 -0.024375 -0.022181 6.68000 23.19294 13.82545 0.008297 0.017643 -0.024396 0.51808 2.35940 11.67685 -0.005470 -0.052627 -0.007740 -0.30484 12.15224 15.12149 0.010723 -0.054240 -0.018572 5.19482 23.53926 13.51642 -0.036950 -0.016605 -0.014313 1.72519 1.46793 12.22709 -0.133296 -0.090949 0.062523 1.22057 12.48012 14.87290 -0.012687 0.021618 0.004963 0.01912 21.16315 11.82399 -0.035393 -0.004757 0.009737 7.65110 4.36765 13.81952 0.027111 -0.005249 0.011393 -0.43283 13.86414 21.30789 0.023795 0.114149 -0.117238 6.50968 14.48939 16.76222 -0.039094 -0.050957 0.000037 0.24602 21.05800 13.36141 -0.008906 0.015882 -0.002577 7.25052 4.31034 12.31676 0.022697 -0.016782 -0.029602 -0.36961 15.33521 20.67945 -0.010354 -0.052883 0.061710 6.13589 12.97972 17.01671 -0.001016 0.086732 -0.000089 1.48000 20.90531 8.93744 -0.036746 0.008281 0.035869 5.02156 17.41383 16.66910 -0.041858 0.059169 0.089736 2.67530 19.94762 8.62317 0.006325 -0.006119 -0.045521 3.62776 18.10202 16.99440 0.065374 -0.014242 0.063956 6.73620 1.47698 13.93584 0.021717 0.030451 -0.008029 7.44555 0.19679 13.37217 -0.012102 -0.021104 0.127435 6.18840 6.37657 18.46769 -0.044626 0.058189 -0.055010 1.03507 8.84222 19.56319 0.007637 -0.021596 0.070629 5.86951 7.91959 18.53780 -0.029129 0.012575 0.042900 1.20551 7.29121 20.06045 0.195702 -0.112909 -0.124486 1.53941 2.23867 17.79083 0.089417 0.076143 -0.003250 0.75615 1.60516 16.56081 -0.022300 -0.003249 -0.025778 3.73949 22.97252 18.44417 0.039223 0.040366 -0.035696 5.23448 22.52702 18.49152 -0.021097 -0.024375 -0.022181 -1.35940 24.88520 15.12149 0.010723 -0.054240 -0.018572 0.16601 25.21307 14.87290 -0.012687 0.021618 0.004963 7.56424 1.75644 16.76222 -0.039094 -0.050957 0.000037 7.19045 0.24676 17.01671 -0.001016 0.086732 -0.000089 6.07612 4.68087 16.66910 -0.041858 0.059169 0.089736 4.68232 5.36907 16.99440 0.065374 -0.014242 0.063956 8.80512 7.99151 9.18379 0.022008 -0.006217 0.010530 4.69249 9.94050 10.27294 -0.011434 -0.002551 0.041827 5.73689 6.66126 14.18880 0.011776 0.004470 -0.049688 1.87833 18.99274 11.29615 0.008766 -0.015025 -0.046338 5.73022 2.67523 18.91246 0.031161 0.034179 -0.032947 7.75057 20.72447 9.18379 0.022008 -0.006217 0.010530 -0.91826 17.39111 16.69308 0.055191 0.006621 -0.069415 3.63793 22.67346 10.27294 -0.011434 -0.002551 0.041827 2.69725 15.67395 15.30112 -0.017468 0.001162 -0.014163 4.68233 19.39421 14.18880 0.011776 0.004470 -0.049688 2.93289 6.25979 11.29615 0.008766 -0.015025 -0.046338 4.67566 15.40818 18.91246 0.031161 0.034179 -0.032947 1.72373 12.75183 18.97023 0.003614 -0.029913 -0.000192 0.13630 4.65815 16.69308 0.055191 0.006621 -0.069415 3.75181 2.94100 15.30112 -0.017468 0.001162 -0.014163 2.77829 0.01888 18.97023 0.003614 -0.029913 -0.000192 1.58413 9.65420 10.30353 -0.001499 -0.002142 -0.007589 7.66394 10.45175 11.16249 -0.026387 -0.017393 -0.035390 2.96342 5.97132 15.57291 0.035117 0.011564 -0.010751 4.72839 19.71566 9.72140 -0.017860 -0.005416 0.030926 2.80753 3.58811 18.31674 0.003304 0.035111 0.019338 0.52957 22.38716 10.30353 -0.001499 -0.002142 -0.007589 5.92055 15.99527 15.43940 -0.026874 0.032886 -0.008585 6.60938 23.18470 11.16249 -0.026387 -0.017393 -0.035390 -0.29913 14.91252 14.54468 0.020231 -0.023015 0.031214 1.90886 18.70427 15.57291 0.035117 0.011564 -0.010751 5.78295 6.98270 9.72140 -0.017860 -0.005416 0.030926 1.75297 16.32107 18.31674 0.003304 0.035111 0.019338 4.32862 11.69904 20.01504 0.020830 0.015699 0.032656 6.97511 3.26232 15.43940 -0.026874 0.032886 -0.008585 0.75543 2.17956 14.54468 0.020231 -0.023015 0.031214 3.27406 24.43199 20.01504 0.020830 0.015699 0.032656 ----------------------------------------------------------------------------------- total drift: 0.065962 -0.479230 0.284490 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.3949855346 eV energy without entropy= -1370.3949855346 energy(sigma->0) = -1370.39498553 d Force = 0.4822996E-01[ 0.367E-01, 0.598E-01] d Energy = 0.4817047E-01 0.595E-04 d Force =-0.8494315E+01[-0.831E+01,-0.868E+01] d Ewald =-0.8494194E+01-0.122E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.048170 1 .order -0.048230 -0.059773 -0.036687 (g-gl).g = 0.245E+00 g.g = 0.241E+00 gl.gl = 0.172E+00 g(Force) = 0.241E+00 g(Stress)= 0.000E+00 ortho = 0.125E-01 gamma = 1.41978 trial = 0.23137 opt step = 0.59906 (harmonic = 0.59906) maximal distance =0.02724011 next E = -1370.424197 (d E = -0.07738) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3590474E-01 (-0.3175003E+01) number of electron 1119.9999883 magnetization augmentation part 70.0633681 magnetization free energy = -0.134960003619E+04 energy without entropy= -0.134960003619E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6517259E-01 (-0.7223116E-01) number of electron 1119.9999883 magnetization augmentation part 70.0691666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9949 0.9949 free energy = -0.134966520878E+04 energy without entropy= -0.134966520878E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3687183E-02 (-0.1784320E-02) number of electron 1119.9999883 magnetization augmentation part 70.0655964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 1.0434 1.7965 free energy = -0.134966152159E+04 energy without entropy= -0.134966152159E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.9697066E-03 (-0.1019937E-02) number of electron 1119.9999883 magnetization augmentation part 70.0632260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3686 2.1230 0.9914 0.9914 free energy = -0.134966055189E+04 energy without entropy= -0.134966055189E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.9279407E-05 (-0.1858896E-03) number of electron 1119.9999883 magnetization augmentation part 70.0635750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 2.3881 1.0838 1.0838 0.8175 free energy = -0.134966056117E+04 energy without entropy= -0.134966056117E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6107269E-04 (-0.4338300E-04) number of electron 1119.9999883 magnetization augmentation part 70.0635750 magnetization free energy = -0.134966062224E+04 energy without entropy= -0.134966062224E+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 -43.3285 2 -42.8187 3 -43.3285 4 -42.8027 5 -42.9097 6 -42.8560 7 -42.8836 8 -42.8187 9 -42.6529 10 -42.8027 11 -42.9097 12 -42.9545 13 -42.8560 14 -42.8836 15 -42.6529 16 -42.9545 17 -98.1328 18 -98.9032 19 -98.6565 20 -97.9910 21 -98.1328 22 -98.5594 23 -98.8529 24 -98.9032 25 -98.6565 26 -97.9910 27 -98.7444 28 -98.5594 29 -98.8529 30 -98.6247 31 -98.7444 32 -98.6247 33 -77.7417 34 -77.9640 35 -77.9655 36 -77.1970 37 -78.8742 38 -77.7417 39 -78.1400 40 -78.4866 41 -78.3997 42 -78.2915 43 -77.5516 44 -78.4031 45 -78.3169 46 -77.2724 47 -78.5949 48 -77.9895 49 -77.8053 50 -77.9640 51 -78.2155 52 -78.3988 53 -77.9655 54 -78.2428 55 -78.6380 56 -78.4320 57 -78.2473 58 -77.7474 59 -77.1970 60 -77.8854 61 -78.1780 62 -78.8920 63 -78.7277 64 -78.8054 65 -78.9007 66 -78.6693 67 -78.3940 68 -78.0049 69 -78.8742 70 -79.1049 71 -79.4036 72 -78.6450 73 -78.7543 74 -79.0081 75 -77.6399 76 -78.1400 77 -78.4866 78 -78.1708 79 -78.3997 80 -78.2915 81 -77.5516 82 -78.2741 83 -78.4031 84 -78.3169 85 -77.2724 86 -78.2967 87 -78.5949 88 -77.9895 89 -77.8053 90 -78.3988 91 -78.2155 92 -78.3988 93 -78.3534 94 -78.2428 95 -78.6380 96 -78.3022 97 -78.4320 98 -78.2473 99 -77.7474 100 -78.2455 101 -77.8854 102 -78.1780 103 -77.9557 104 -78.8920 105 -78.9792 106 -78.5261 107 -78.6556 108 -78.7277 109 -78.8054 110 -78.9007 111 -78.6408 112 -78.6693 113 -78.3940 114 -78.0049 115 -78.7951 116 -79.1049 117 -79.4036 118 -79.3588 119 -78.6450 120 -78.7543 121 -79.0081 122 -78.6415 123 -77.6399 124 -78.5694 125 -78.1708 126 -78.2741 127 -78.2967 128 -78.3988 129 -78.3534 130 -78.3022 131 -78.2455 132 -77.9557 133 -78.9792 134 -78.5261 135 -78.6556 136 -78.6408 137 -78.7951 138 -79.3588 139 -78.6415 140 -78.5694 141 -42.6095 142 -42.2429 143 -42.1469 144 -42.4696 145 -42.0111 146 -42.1086 147 -41.4890 148 -41.8227 149 -42.2024 150 -43.0251 151 -41.9544 152 -41.9550 153 -41.7642 154 -42.4723 155 -41.7401 156 -41.4381 157 -42.6095 158 -42.7572 159 -42.9143 160 -42.2429 161 -42.5015 162 -42.7632 163 -41.7326 164 -42.2207 165 -43.1630 166 -42.1347 167 -42.1258 168 -41.7182 169 -41.4369 170 -41.5564 171 -42.1469 172 -42.5438 173 -42.4696 174 -42.7911 175 -41.7273 176 -42.7474 177 -42.1378 178 -41.2030 179 -42.0111 180 -42.1086 181 -41.4890 182 -41.7349 183 -41.8227 184 -42.2024 185 -43.0251 186 -42.1695 187 -41.9544 188 -41.9550 189 -41.7642 190 -41.9064 191 -42.4723 192 -41.7401 193 -41.4381 194 -42.1874 195 -42.7572 196 -42.9143 197 -43.0294 198 -42.5015 199 -42.7632 200 -42.7093 201 -41.7326 202 -42.2207 203 -43.1630 204 -42.1638 205 -42.1347 206 -42.1258 207 -41.7182 208 -42.0158 209 -41.4369 210 -42.1653 211 -41.5564 212 -42.1699 213 -42.5438 214 -42.7911 215 -41.7273 216 -42.7474 217 -42.1378 218 -41.2030 219 -41.7349 220 -42.1695 221 -41.9064 222 -42.1874 223 -43.0294 224 -42.7093 225 -42.1638 226 -42.0158 227 -42.1653 228 -42.1699 229 -39.3297 230 -38.6121 231 -38.8407 232 -38.6523 233 -38.8171 234 -39.3297 235 -38.9857 236 -38.6121 237 -38.7921 238 -38.8407 239 -38.6523 240 -38.8171 241 -38.7810 242 -38.9857 243 -38.7921 244 -38.7810 245 -96.5868 246 -96.4154 247 -97.0739 248 -96.9095 249 -96.6368 250 -96.5868 251 -97.4559 252 -96.4154 253 -97.0168 254 -97.0739 255 -96.9095 256 -96.6368 257 -96.2173 258 -97.4559 259 -97.0168 260 -96.2173 E-fermi : -3.5308 XC(G=0): -4.2091 alpha+bet : -3.4415 Fermi energy: -3.5307511216 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0323 2.00000 2 -32.0323 2.00000 3 -31.7066 2.00000 4 -31.7066 2.00000 5 -31.5693 2.00000 6 -31.5693 2.00000 7 -31.5388 2.00000 8 -31.5388 2.00000 9 -31.5268 2.00000 10 -31.5268 2.00000 11 -31.5117 2.00000 12 -31.5117 2.00000 13 -31.3786 2.00000 14 -31.3786 2.00000 15 -31.3353 2.00000 16 -31.3353 2.00000 17 -27.2979 2.00000 18 -27.2979 2.00000 19 -27.2549 2.00000 20 -27.2549 2.00000 21 -27.1195 2.00000 22 -27.1195 2.00000 23 -27.0259 2.00000 24 -27.0259 2.00000 25 -26.9588 2.00000 26 -26.9588 2.00000 27 -26.8795 2.00000 28 -26.8795 2.00000 29 -26.4124 2.00000 30 -26.4124 2.00000 31 -26.3149 2.00000 32 -26.3148 2.00000 33 -24.0510 2.00000 34 -24.0510 2.00000 35 -23.9782 2.00000 36 -23.9782 2.00000 37 -23.8304 2.00000 38 -23.8304 2.00000 39 -23.6780 2.00000 40 -23.6774 2.00000 41 -23.6504 2.00000 42 -23.6501 2.00000 43 -23.5793 2.00000 44 -23.5783 2.00000 45 -23.5618 2.00000 46 -23.5615 2.00000 47 -23.5080 2.00000 48 -23.5076 2.00000 49 -23.4788 2.00000 50 -23.4785 2.00000 51 -23.4563 2.00000 52 -23.4552 2.00000 53 -23.4429 2.00000 54 -23.4418 2.00000 55 -23.4189 2.00000 56 -23.4187 2.00000 57 -23.3645 2.00000 58 -23.3644 2.00000 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-0.008851 0.045269 -0.071344 2.52644 5.66429 19.48479 0.013974 -0.075010 0.043372 1.42812 8.08302 17.35007 -0.080265 -0.052324 -0.023994 6.41030 17.36855 8.40568 0.013905 -0.004304 -0.010622 1.59538 5.30856 20.64848 -0.204861 0.053531 -0.045014 8.65030 0.25134 10.55088 0.027690 0.017005 -0.015899 7.73400 10.46016 13.82458 0.034995 0.003803 -0.042833 -0.54614 15.09775 11.66149 0.141733 -0.142641 -0.038705 7.11627 0.30049 10.83530 -0.021608 0.013499 0.011166 6.24793 10.80375 13.51525 -0.036526 -0.019194 -0.013950 0.64856 14.18121 12.22790 -0.246232 0.076206 -0.205529 1.06836 8.42826 11.82261 -0.019365 0.027508 -0.021381 6.59942 17.09513 13.82242 0.030000 0.015704 -0.021796 0.61563 1.13458 21.30869 -0.013455 0.023355 0.059223 1.30217 8.32978 13.35920 -0.011018 0.014585 -0.002773 6.20158 17.04156 12.31798 0.028611 -0.015600 -0.027591 0.69989 2.59671 20.67523 -0.036788 0.093062 0.109394 2.53020 8.17020 8.94142 -0.059383 0.030947 0.044854 3.72184 7.21489 8.61492 -0.060658 -0.023478 -0.045128 0.61025 24.32681 11.46257 -0.009033 -0.077484 -0.051488 5.68183 14.21413 13.93253 0.021392 -0.008805 -0.032441 0.20003 24.41102 12.96623 0.039117 0.040220 -0.052244 6.38902 12.92297 13.38755 -0.022879 -0.015139 0.134867 5.13070 19.11528 18.46900 -0.065511 0.049197 -0.070700 -0.01318 21.56143 19.55825 0.083379 0.137089 0.025539 4.80809 20.66038 18.53136 -0.045610 0.014969 0.029755 0.13803 20.02131 20.06193 0.279494 -0.180869 -0.094583 5.91394 20.01615 11.36589 0.072374 -0.014274 0.027000 1.71745 5.38073 14.09149 0.028541 0.037856 0.007589 5.78558 12.92643 20.36090 0.007426 -0.074648 -0.037644 0.48376 14.97420 17.79195 0.041517 0.009054 -0.044209 6.67492 21.28876 11.89964 0.016933 0.027994 -0.016164 0.89274 4.09992 13.65843 0.037643 0.071198 -0.015804 6.49522 14.06439 21.26600 -0.060346 0.006994 -0.062954 -0.29903 14.33477 16.56153 -0.028577 0.011268 -0.080491 1.59923 20.58041 16.43360 -0.017145 0.008261 0.031756 6.07163 4.87416 9.04786 -0.008851 0.045269 -0.071344 1.47188 18.39725 19.48479 0.013974 -0.075010 0.043372 4.79548 10.24134 18.44024 -0.001536 0.071471 0.000554 0.37356 20.81597 17.35007 -0.080265 -0.052324 -0.023994 7.46486 4.63559 8.40568 0.013905 -0.004304 -0.010622 0.54083 18.04152 20.64848 -0.204861 0.053531 -0.045014 6.28886 9.79420 18.48940 0.006879 -0.015874 0.008415 6.67944 23.19311 13.82458 0.034995 0.003803 -0.042833 0.50842 2.36479 11.66149 0.141733 -0.142641 -0.038705 -0.30555 12.14631 15.11431 -0.008993 -0.047406 -0.006522 5.19337 23.53670 13.51525 -0.036526 -0.019194 -0.013950 1.70312 1.44826 12.22790 -0.246232 0.076206 -0.205529 1.21973 12.48254 14.87756 -0.038152 -0.007732 0.000414 0.01380 21.16121 11.82261 -0.019365 0.027508 -0.021381 7.65398 4.36218 13.82242 0.030000 0.015704 -0.021796 -0.43893 13.86754 21.30869 -0.013455 0.023355 0.059223 6.51051 14.49279 16.75956 -0.058226 -0.068247 -0.035011 0.24761 21.06274 13.35920 -0.011018 0.014585 -0.002773 7.25614 4.30861 12.31798 0.028611 -0.015600 -0.027591 -0.35467 15.32967 20.67523 -0.036788 0.093062 0.109394 6.13450 12.97747 17.01331 0.001420 0.132606 -0.023712 1.47564 20.90315 8.94142 -0.059383 0.030947 0.044854 5.02425 17.41753 16.67760 -0.017753 0.027410 0.045563 2.66728 19.94785 8.61492 -0.060658 -0.023478 -0.045128 3.63093 18.10650 16.99613 0.067963 -0.023332 0.068619 6.73639 1.48117 13.93253 0.021392 -0.008805 -0.032441 7.44358 0.19002 13.38755 -0.022879 -0.015139 0.134867 6.18526 6.38232 18.46900 -0.065511 0.049197 -0.070700 1.04138 8.82848 19.55825 0.083379 0.137089 0.025539 5.86265 7.92743 18.53136 -0.045610 0.014969 0.029755 1.19259 7.28836 20.06193 0.279494 -0.180869 -0.094583 1.53832 2.24125 17.79195 0.041517 0.009054 -0.044209 0.75553 1.60182 16.56153 -0.028577 0.011268 -0.080491 3.74092 22.97430 18.44024 -0.001536 0.071471 0.000554 5.23430 22.52715 18.48940 0.006879 -0.015874 0.008415 -1.36010 24.87926 15.11431 -0.008993 -0.047406 -0.006522 0.16517 25.21549 14.87756 -0.038152 -0.007732 0.000414 7.56507 1.75984 16.75956 -0.058226 -0.068247 -0.035011 7.18906 0.24452 17.01331 0.001420 0.132606 -0.023712 6.07881 4.68458 16.67760 -0.017753 0.027410 0.045563 4.68548 5.37354 16.99613 0.067963 -0.023332 0.068619 8.80908 7.99576 9.17622 0.026292 -0.005695 0.020625 4.69291 9.93884 10.27428 -0.010749 0.006175 0.033277 5.74090 6.66297 14.18159 0.015764 0.008653 -0.054898 1.87416 18.99178 11.29398 0.013540 -0.021689 -0.039738 5.72889 2.68524 18.91023 0.034080 0.016388 -0.023373 7.75452 20.72872 9.17622 0.026292 -0.005695 0.020625 -0.92352 17.39058 16.68662 0.066744 0.006710 -0.063417 3.63835 22.67180 10.27428 -0.010749 0.006175 0.033277 2.69802 15.67693 15.29920 -0.019694 -0.000642 -0.012390 4.68634 19.39593 14.18159 0.015764 0.008653 -0.054898 2.92872 6.25882 11.29398 0.013540 -0.021689 -0.039738 4.67434 15.41820 18.91023 0.034080 0.016388 -0.023373 1.72078 12.75041 18.96913 0.013464 -0.032493 0.012551 0.13103 4.65763 16.68662 0.066744 0.006710 -0.063417 3.75258 2.94397 15.29920 -0.019694 -0.000642 -0.012390 2.77534 0.01746 18.96913 0.013464 -0.032493 0.012551 1.58708 9.65115 10.30203 -0.007787 0.003932 -0.005671 7.66689 10.44881 11.16186 -0.030158 -0.013138 -0.040256 2.96833 5.97749 15.57117 0.044170 0.006742 -0.001044 4.72855 19.71057 9.72051 -0.016446 0.000498 0.030865 2.80855 3.59098 18.31380 -0.021544 0.020153 0.014469 0.53252 22.38411 10.30203 -0.007787 0.003932 -0.005671 5.91868 15.99774 15.44161 -0.024177 0.038884 -0.021461 6.61234 23.18176 11.16186 -0.030158 -0.013138 -0.040256 -0.29404 14.91108 14.54492 0.014186 -0.017305 0.025785 1.91378 18.71044 15.57117 0.044170 0.006742 -0.001044 5.78311 6.97762 9.72051 -0.016446 0.000498 0.030865 1.75399 16.32394 18.31380 -0.021544 0.020153 0.014469 4.32851 11.69670 20.01919 0.019218 0.022491 0.026710 6.97324 3.26478 15.44161 -0.024177 0.038884 -0.021461 0.76052 2.17812 14.54492 0.014186 -0.017305 0.025785 3.27395 24.42965 20.01919 0.019218 0.022491 0.026710 ----------------------------------------------------------------------------------- total drift: -0.066261 -0.207000 0.323340 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.4210910023 eV energy without entropy= -1370.4210910023 energy(sigma->0) = -1370.42109100 d Force = 0.2631858E-01[-0.567E-02, 0.583E-01] d Energy = 0.2610547E-01 0.213E-03 d Force =-0.1272305E+02[-0.122E+02,-0.132E+02] d Ewald =-0.1272239E+02-0.663E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5445821E-02 (-0.1979446E+01) number of electron 1119.9999871 magnetization augmentation part 70.0706090 magnetization free energy = -0.134966600699E+04 energy without entropy= -0.134966600699E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3989821E-01 (-0.4371940E-01) number of electron 1119.9999871 magnetization augmentation part 70.0678836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9180 0.9180 free energy = -0.134970590520E+04 energy without entropy= -0.134970590520E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1892223E-02 (-0.1012687E-02) number of electron 1119.9999871 magnetization augmentation part 70.0692759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 1.0328 1.8869 free energy = -0.134970401297E+04 energy without entropy= -0.134970401297E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.4997947E-03 (-0.7314116E-03) number of electron 1119.9999871 magnetization augmentation part 70.0709570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3363 2.1301 0.9394 0.9394 free energy = -0.134970351318E+04 energy without entropy= -0.134970351318E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.8888237E-05 (-0.1370368E-03) number of electron 1119.9999871 magnetization augmentation part 70.0699127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 2.4790 1.0331 1.0331 0.8251 free energy = -0.134970352207E+04 energy without entropy= -0.134970352207E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5127973E-04 (-0.4183622E-04) number of electron 1119.9999871 magnetization augmentation part 70.0699127 magnetization free energy = -0.134970357335E+04 energy without entropy= -0.134970357335E+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 -43.3488 2 -42.8197 3 -43.3488 4 -42.8061 5 -42.9137 6 -42.8580 7 -42.8931 8 -42.8197 9 -42.6404 10 -42.8061 11 -42.9137 12 -42.9558 13 -42.8580 14 -42.8931 15 -42.6404 16 -42.9558 17 -98.1317 18 -98.9077 19 -98.6501 20 -97.9900 21 -98.1317 22 -98.5635 23 -98.8406 24 -98.9077 25 -98.6501 26 -97.9900 27 -98.7457 28 -98.5635 29 -98.8406 30 -98.6234 31 -98.7457 32 -98.6234 33 -77.7314 34 -77.9648 35 -77.9622 36 -77.2282 37 -78.8715 38 -77.7314 39 -78.1368 40 -78.4887 41 -78.4123 42 -78.2908 43 -77.5470 44 -78.4104 45 -78.3222 46 -77.2711 47 -78.5898 48 -77.9808 49 -77.8180 50 -77.9648 51 -78.2439 52 -78.4007 53 -77.9622 54 -78.2468 55 -78.6184 56 -78.4402 57 -78.2455 58 -77.7365 59 -77.2282 60 -77.8784 61 -78.1553 62 -78.9002 63 -78.7305 64 -78.8125 65 -78.8905 66 -78.6682 67 -78.3961 68 -77.9787 69 -78.8715 70 -79.1199 71 -79.3938 72 -78.6474 73 -78.7520 74 -79.0086 75 -77.6493 76 -78.1368 77 -78.4887 78 -78.1684 79 -78.4123 80 -78.2908 81 -77.5470 82 -78.2668 83 -78.4104 84 -78.3222 85 -77.2711 86 -78.3035 87 -78.5898 88 -77.9808 89 -77.8180 90 -78.3991 91 -78.2439 92 -78.4007 93 -78.3455 94 -78.2468 95 -78.6184 96 -78.3158 97 -78.4402 98 -78.2455 99 -77.7365 100 -78.2509 101 -77.8784 102 -78.1553 103 -77.9484 104 -78.9002 105 -78.9884 106 -78.5300 107 -78.6579 108 -78.7305 109 -78.8125 110 -78.8905 111 -78.6260 112 -78.6682 113 -78.3961 114 -77.9787 115 -78.8038 116 -79.1199 117 -79.3938 118 -79.3556 119 -78.6474 120 -78.7520 121 -79.0086 122 -78.6183 123 -77.6493 124 -78.5774 125 -78.1684 126 -78.2668 127 -78.3035 128 -78.3991 129 -78.3455 130 -78.3158 131 -78.2509 132 -77.9484 133 -78.9884 134 -78.5300 135 -78.6579 136 -78.6260 137 -78.8038 138 -79.3556 139 -78.6183 140 -78.5774 141 -42.5877 142 -42.2248 143 -42.1378 144 -42.4747 145 -42.0062 146 -42.1094 147 -41.4636 148 -41.8308 149 -42.2224 150 -43.0232 151 -41.9517 152 -41.9591 153 -41.7210 154 -42.4570 155 -41.7363 156 -41.3833 157 -42.5877 158 -42.7683 159 -42.9121 160 -42.2248 161 -42.5063 162 -42.7516 163 -41.7407 164 -42.2184 165 -43.1633 166 -42.1378 167 -42.1199 168 -41.7195 169 -41.4311 170 -41.5734 171 -42.1378 172 -42.5528 173 -42.4747 174 -42.8005 175 -41.7404 176 -42.7222 177 -42.1230 178 -41.1794 179 -42.0062 180 -42.1094 181 -41.4636 182 -41.7027 183 -41.8308 184 -42.2224 185 -43.0232 186 -42.1378 187 -41.9517 188 -41.9591 189 -41.7210 190 -41.9112 191 -42.4570 192 -41.7363 193 -41.3833 194 -42.1928 195 -42.7683 196 -42.9121 197 -43.0325 198 -42.5063 199 -42.7516 200 -42.7092 201 -41.7407 202 -42.2184 203 -43.1633 204 -42.1408 205 -42.1378 206 -42.1199 207 -41.7195 208 -41.9934 209 -41.4311 210 -42.1949 211 -41.5734 212 -42.2015 213 -42.5528 214 -42.8005 215 -41.7404 216 -42.7222 217 -42.1230 218 -41.1794 219 -41.7027 220 -42.1378 221 -41.9112 222 -42.1928 223 -43.0325 224 -42.7092 225 -42.1408 226 -41.9934 227 -42.1949 228 -42.2015 229 -39.3382 230 -38.6213 231 -38.8431 232 -38.6508 233 -38.8104 234 -39.3382 235 -38.9905 236 -38.6213 237 -38.7849 238 -38.8431 239 -38.6508 240 -38.8104 241 -38.7706 242 -38.9905 243 -38.7849 244 -38.7706 245 -96.5925 246 -96.4205 247 -97.0709 248 -96.9096 249 -96.6309 250 -96.5925 251 -97.4548 252 -96.4205 253 -97.0098 254 -97.0709 255 -96.9096 256 -96.6309 257 -96.2098 258 -97.4548 259 -97.0098 260 -96.2098 E-fermi : -3.5297 XC(G=0): -4.2097 alpha+bet : -3.4415 Fermi energy: -3.5296782045 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0406 2.00000 2 -32.0406 2.00000 3 -31.7111 2.00000 4 -31.7111 2.00000 5 -31.5716 2.00000 6 -31.5716 2.00000 7 -31.5322 2.00000 8 -31.5322 2.00000 9 -31.5195 2.00000 10 -31.5195 2.00000 11 -31.5015 2.00000 12 -31.5015 2.00000 13 -31.3771 2.00000 14 -31.3771 2.00000 15 -31.3444 2.00000 16 -31.3444 2.00000 17 -27.3090 2.00000 18 -27.3090 2.00000 19 -27.2565 2.00000 20 -27.2565 2.00000 21 -27.1250 2.00000 22 -27.1250 2.00000 23 -27.0272 2.00000 24 -27.0272 2.00000 25 -26.9813 2.00000 26 -26.9813 2.00000 27 -26.8893 2.00000 28 -26.8893 2.00000 29 -26.4462 2.00000 30 -26.4462 2.00000 31 -26.3111 2.00000 32 -26.3110 2.00000 33 -24.0510 2.00000 34 -24.0510 2.00000 35 -23.9692 2.00000 36 -23.9692 2.00000 37 -23.8414 2.00000 38 -23.8414 2.00000 39 -23.6803 2.00000 40 -23.6796 2.00000 41 -23.6550 2.00000 42 -23.6547 2.00000 43 -23.5885 2.00000 44 -23.5877 2.00000 45 -23.5609 2.00000 46 -23.5604 2.00000 47 -23.4973 2.00000 48 -23.4966 2.00000 49 -23.4769 2.00000 50 -23.4769 2.00000 51 -23.4497 2.00000 52 -23.4490 2.00000 53 -23.4325 2.00000 54 -23.4317 2.00000 55 -23.4239 2.00000 56 -23.4237 2.00000 57 -23.3433 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0.022980 5.01818 17.60758 9.04455 -0.027773 0.053419 -0.058338 2.52625 5.65808 19.49076 -0.005595 -0.052189 0.098821 1.42505 8.08211 17.35142 -0.041020 -0.033740 -0.047282 6.41183 17.37259 8.40530 -0.002937 -0.034828 -0.005496 1.58495 5.31155 20.65083 -0.145736 0.086888 -0.063339 8.64951 0.24894 10.55203 -0.043532 0.067801 -0.005683 7.73410 10.46034 13.82330 0.028918 0.008036 -0.044953 -0.55128 15.09968 11.64944 0.101805 -0.134040 -0.017012 7.11267 0.30496 10.83850 0.032310 0.038796 -0.003072 6.24631 10.80155 13.51416 -0.006424 -0.018686 0.007436 0.62843 14.16761 12.22548 -0.231549 0.082486 -0.195724 1.06409 8.42721 11.82126 -0.009746 0.035110 -0.022008 6.60201 17.09128 13.82426 0.026630 0.013452 -0.020267 0.61087 1.13747 21.31016 -0.013699 -0.000204 0.068527 1.30319 8.33354 13.35751 -0.006742 0.016244 0.004031 6.20621 17.04003 12.31848 0.024603 -0.016538 -0.018543 0.71053 2.59394 20.67367 -0.044843 0.092881 0.086814 2.52607 8.16903 8.94506 -0.057562 -0.001143 0.036334 3.71495 7.21472 8.60808 -0.045874 -0.033008 -0.044562 0.60368 24.33632 11.46412 0.001451 -0.022159 0.038796 5.68229 14.21714 13.92957 0.025656 -0.009085 -0.029568 0.21311 24.39863 12.97558 0.017432 0.034908 -0.041406 6.38722 12.91768 13.40104 -0.003195 -0.025302 0.141237 5.12739 19.12031 18.46894 -0.077918 0.018049 -0.086956 -0.00723 21.55316 19.55492 0.005940 0.074217 0.045278 4.80228 20.66647 18.52698 -0.012682 -0.024057 0.049661 0.13248 20.01652 20.06164 0.221487 -0.135571 -0.103764 5.91467 20.00979 11.36220 0.079233 -0.009876 0.029579 1.71896 5.38511 14.09408 0.028846 0.029279 0.002514 5.78423 12.92826 20.35718 0.040285 -0.053992 -0.041222 0.48356 14.97626 17.79214 0.005363 -0.038482 -0.063637 6.67408 21.28388 11.89594 0.017663 0.033404 -0.016213 0.89739 4.10285 13.65799 0.031532 0.027563 -0.002900 6.48861 14.06910 21.26120 -0.053820 0.026724 -0.035711 -0.29991 14.33243 16.56088 -0.015787 0.007573 -0.015538 1.60015 20.57816 16.43927 -0.014567 0.003964 0.022980 6.07274 4.87463 9.04455 -0.027773 0.053419 -0.058338 1.47169 18.39104 19.49076 -0.005595 -0.052189 0.098821 4.79652 10.24372 18.43730 -0.003619 0.066362 0.003984 0.37050 20.81507 17.35142 -0.041020 -0.033740 -0.047282 7.46638 4.63963 8.40530 -0.002937 -0.034828 -0.005496 0.53039 18.04451 20.65083 -0.145736 0.086888 -0.063339 6.28882 9.79407 18.48794 0.009673 -0.011433 0.008192 6.67954 23.19330 13.82330 0.028918 0.008036 -0.044953 0.50328 2.36673 11.64944 0.101805 -0.134040 -0.017012 -0.30621 12.14117 15.10884 -0.026321 -0.038006 0.005079 5.19175 23.53450 13.51416 -0.006424 -0.018686 0.007436 1.68299 1.43466 12.22548 -0.231549 0.082486 -0.195724 1.21854 12.48423 14.88105 -0.035270 -0.004147 -0.001673 0.00953 21.16016 11.82126 -0.009746 0.035110 -0.022008 7.65657 4.35832 13.82426 0.026630 0.013452 -0.020267 -0.44369 13.87042 21.31016 -0.013699 -0.000204 0.068527 6.51028 14.49434 16.75706 -0.055978 -0.090919 -0.018488 0.24864 21.06650 13.35751 -0.006742 0.016244 0.004031 7.26077 4.30708 12.31848 0.024603 -0.016538 -0.018543 -0.34403 15.32689 20.67367 -0.044843 0.092881 0.086814 6.13348 12.97774 17.01042 0.015179 0.156578 -0.015290 1.47151 20.90199 8.94506 -0.057562 -0.001143 0.036334 5.02601 17.42071 16.68464 0.009967 -0.009899 -0.009212 2.66039 19.94767 8.60808 -0.045874 -0.033008 -0.044562 3.63429 18.10950 16.99844 -0.022542 -0.016063 0.031684 6.73685 1.48418 13.92957 0.025656 -0.009085 -0.029568 7.44178 0.18472 13.40104 -0.003195 -0.025302 0.141237 6.18195 6.38735 18.46894 -0.077918 0.018049 -0.086956 1.04733 8.82021 19.55492 0.005940 0.074217 0.045278 5.85684 7.93351 18.52698 -0.012682 -0.024057 0.049661 1.18704 7.28356 20.06164 0.221487 -0.135571 -0.103764 1.53812 2.24330 17.79214 0.005363 -0.038482 -0.063637 0.75465 1.59948 16.56088 -0.015787 0.007573 -0.015538 3.74196 22.97667 18.43730 -0.003619 0.066362 0.003984 5.23427 22.52702 18.48794 0.009673 -0.011433 0.008192 -1.36077 24.87412 15.10884 -0.026321 -0.038006 0.005079 0.16398 25.21719 14.88105 -0.035270 -0.004147 -0.001673 7.56484 1.76138 16.75706 -0.055978 -0.090919 -0.018488 7.18803 0.24479 17.01042 0.015179 0.156578 -0.015290 6.08057 4.68775 16.68464 0.009967 -0.009899 -0.009212 4.68885 5.37655 16.99844 -0.022542 -0.016063 0.031684 8.81243 7.99886 9.17087 0.017121 -0.022974 0.027563 4.69306 9.93769 10.27577 -0.005942 0.003864 0.035380 5.74413 6.66438 14.17539 0.005490 0.006721 -0.059073 1.87125 18.99073 11.29177 0.019899 -0.022526 -0.029849 5.72841 2.69298 18.90821 0.039865 0.001614 -0.023972 7.75787 20.73182 9.17087 0.017121 -0.022974 0.027563 -0.92648 17.39029 16.68085 0.072998 0.001405 -0.058626 3.63850 22.67065 10.27577 -0.005942 0.003864 0.035380 2.69831 15.67915 15.29759 -0.016017 -0.006083 -0.008999 4.68957 19.39734 14.17539 0.005490 0.006721 -0.059073 2.92581 6.25778 11.29177 0.019899 -0.022526 -0.029849 4.67385 15.42593 18.90821 0.039865 0.001614 -0.023972 1.71877 12.74887 18.96850 0.024827 -0.030628 0.020020 0.12808 4.65733 16.68085 0.072998 0.001405 -0.058626 3.75287 2.94619 15.29759 -0.016017 -0.006083 -0.008999 2.77333 0.01592 18.96850 0.024827 -0.030628 0.020020 1.58917 9.64893 10.30081 -0.011524 0.014906 -0.002436 7.66866 10.44641 11.16080 -0.031704 -0.014806 -0.039915 2.97266 5.98220 15.56986 0.044526 0.001611 0.000576 4.72843 19.70677 9.72029 -0.016844 0.007926 0.026593 2.80900 3.59343 18.31181 -0.037310 0.014486 0.011667 0.53461 22.38188 10.30081 -0.011524 0.014906 -0.002436 5.91693 16.00015 15.44295 -0.020570 0.037509 -0.025876 6.61410 23.17937 11.16080 -0.031704 -0.014806 -0.039915 -0.29002 14.90975 14.54548 0.007876 -0.016013 0.027075 1.91810 18.71515 15.56986 0.044526 0.001611 0.000576 5.78299 6.97382 9.72029 -0.016844 0.007926 0.026593 1.75444 16.32638 18.31181 -0.037310 0.014486 0.011667 4.32871 11.69528 20.02269 0.022937 0.026721 0.019796 6.97149 3.26720 15.44295 -0.020570 0.037509 -0.025876 0.76453 2.17679 14.54548 0.007876 -0.016013 0.027075 3.27415 24.42823 20.02269 0.022937 0.026721 0.019796 ----------------------------------------------------------------------------------- total drift: -0.107601 -0.090367 0.327447 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.4638844709 eV energy without entropy= -1370.4638844709 energy(sigma->0) = -1370.46388447 d Force = 0.4198422E-01[ 0.297E-01, 0.543E-01] d Energy = 0.4279347E-01-0.809E-03 d Force =-0.3497933E+02[-0.347E+02,-0.353E+02] d Ewald =-0.3497928E+02-0.552E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.042793 1 .order -0.041984 -0.054281 -0.029688 (g-gl).g = 0.217E+00 g.g = 0.192E+00 gl.gl = 0.241E+00 g(Force) = 0.192E+00 g(Stress)= 0.000E+00 ortho =-0.154E-01 gamma = 0.90229 trial = 0.30491 opt step = 0.57333 (harmonic = 0.67298) maximal distance =0.02536034 next E = -1370.477504 (d E = -0.05641) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1147481E-01 (-0.1534722E+01) number of electron 1119.9999868 magnetization augmentation part 70.0740992 magnetization free energy = -0.134969204725E+04 energy without entropy= -0.134969204725E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3094792E-01 (-0.3396642E-01) number of electron 1119.9999868 magnetization augmentation part 70.0715020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9182 0.9182 free energy = -0.134972299518E+04 energy without entropy= -0.134972299518E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.1471948E-02 (-0.7842643E-03) number of electron 1119.9999868 magnetization augmentation part 70.0730899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 1.0340 1.8912 free energy = -0.134972152323E+04 energy without entropy= -0.134972152323E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4026895E-03 (-0.5663449E-03) number of electron 1119.9999868 magnetization augmentation part 70.0746215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 2.1429 0.9409 0.9409 free energy = -0.134972112054E+04 energy without entropy= -0.134972112054E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.3957088E-05 (-0.1073798E-03) number of electron 1119.9999868 magnetization augmentation part 70.0737143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3435 2.4870 1.0313 1.0313 0.8241 free energy = -0.134972112450E+04 energy without entropy= -0.134972112450E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.3747393E-04 (-0.3196302E-04) number of electron 1119.9999868 magnetization augmentation part 70.0737143 magnetization free energy = -0.134972116197E+04 energy without entropy= -0.134972116197E+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 -43.3684 2 -42.8204 3 -43.3684 4 -42.8092 5 -42.9157 6 -42.8591 7 -42.9022 8 -42.8204 9 -42.6274 10 -42.8092 11 -42.9157 12 -42.9570 13 -42.8591 14 -42.9022 15 -42.6274 16 -42.9570 17 -98.1339 18 -98.9112 19 -98.6448 20 -97.9880 21 -98.1339 22 -98.5679 23 -98.8294 24 -98.9112 25 -98.6448 26 -97.9880 27 -98.7464 28 -98.5679 29 -98.8294 30 -98.6220 31 -98.7464 32 -98.6220 33 -77.7241 34 -77.9676 35 -77.9617 36 -77.2600 37 -78.8698 38 -77.7241 39 -78.1344 40 -78.4896 41 -78.4232 42 -78.2893 43 -77.5408 44 -78.4159 45 -78.3273 46 -77.2702 47 -78.5859 48 -77.9729 49 -77.8279 50 -77.9676 51 -78.2695 52 -78.4012 53 -77.9617 54 -78.2512 55 -78.6013 56 -78.4465 57 -78.2443 58 -77.7249 59 -77.2600 60 -77.8728 61 -78.1349 62 -78.9078 63 -78.7327 64 -78.8180 65 -78.8798 66 -78.6664 67 -78.3960 68 -77.9539 69 -78.8698 70 -79.1339 71 -79.3867 72 -78.6506 73 -78.7483 74 -79.0060 75 -77.6587 76 -78.1344 77 -78.4896 78 -78.1660 79 -78.4232 80 -78.2893 81 -77.5408 82 -78.2604 83 -78.4159 84 -78.3273 85 -77.2702 86 -78.3089 87 -78.5859 88 -77.9729 89 -77.8279 90 -78.3993 91 -78.2695 92 -78.4012 93 -78.3386 94 -78.2512 95 -78.6013 96 -78.3272 97 -78.4465 98 -78.2443 99 -77.7249 100 -78.2547 101 -77.8728 102 -78.1349 103 -77.9415 104 -78.9078 105 -78.9961 106 -78.5328 107 -78.6588 108 -78.7327 109 -78.8180 110 -78.8798 111 -78.6116 112 -78.6664 113 -78.3960 114 -77.9539 115 -78.8112 116 -79.1339 117 -79.3867 118 -79.3531 119 -78.6506 120 -78.7483 121 -79.0060 122 -78.5959 123 -77.6587 124 -78.5836 125 -78.1660 126 -78.2604 127 -78.3089 128 -78.3993 129 -78.3386 130 -78.3272 131 -78.2547 132 -77.9415 133 -78.9961 134 -78.5328 135 -78.6588 136 -78.6116 137 -78.8112 138 -79.3531 139 -78.5959 140 -78.5836 141 -42.5688 142 -42.2092 143 -42.1294 144 -42.4765 145 -42.0020 146 -42.1092 147 -41.4391 148 -41.8379 149 -42.2396 150 -43.0181 151 -41.9484 152 -41.9602 153 -41.6813 154 -42.4426 155 -41.7303 156 -41.3315 157 -42.5688 158 -42.7794 159 -42.9106 160 -42.2092 161 -42.5116 162 -42.7415 163 -41.7496 164 -42.2144 165 -43.1590 166 -42.1419 167 -42.1126 168 -41.7175 169 -41.4273 170 -41.5880 171 -42.1294 172 -42.5597 173 -42.4765 174 -42.8066 175 -41.7515 176 -42.6972 177 -42.1099 178 -41.1584 179 -42.0020 180 -42.1092 181 -41.4391 182 -41.6730 183 -41.8379 184 -42.2396 185 -43.0181 186 -42.1085 187 -41.9484 188 -41.9602 189 -41.6813 190 -41.9150 191 -42.4426 192 -41.7303 193 -41.3315 194 -42.1974 195 -42.7794 196 -42.9106 197 -43.0343 198 -42.5116 199 -42.7415 200 -42.7091 201 -41.7496 202 -42.2144 203 -43.1590 204 -42.1188 205 -42.1419 206 -42.1126 207 -41.7175 208 -41.9725 209 -41.4273 210 -42.2187 211 -41.5880 212 -42.2272 213 -42.5597 214 -42.8066 215 -41.7515 216 -42.6972 217 -42.1099 218 -41.1584 219 -41.6730 220 -42.1085 221 -41.9150 222 -42.1974 223 -43.0343 224 -42.7091 225 -42.1188 226 -41.9725 227 -42.2187 228 -42.2272 229 -39.3461 230 -38.6321 231 -38.8432 232 -38.6498 233 -38.8023 234 -39.3461 235 -38.9929 236 -38.6321 237 -38.7770 238 -38.8432 239 -38.6498 240 -38.8023 241 -38.7604 242 -38.9929 243 -38.7770 244 -38.7604 245 -96.5993 246 -96.4265 247 -97.0672 248 -96.9096 249 -96.6242 250 -96.5993 251 -97.4522 252 -96.4265 253 -97.0031 254 -97.0672 255 -96.9096 256 -96.6242 257 -96.2022 258 -97.4522 259 -97.0031 260 -96.2022 E-fermi : -3.5271 XC(G=0): -4.2100 alpha+bet : -3.4415 Fermi energy: -3.5271379928 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0482 2.00000 2 -32.0482 2.00000 3 -31.7133 2.00000 4 -31.7133 2.00000 5 -31.5716 2.00000 6 -31.5716 2.00000 7 -31.5242 2.00000 8 -31.5242 2.00000 9 -31.5115 2.00000 10 -31.5115 2.00000 11 -31.4915 2.00000 12 -31.4915 2.00000 13 -31.3762 2.00000 14 -31.3762 2.00000 15 -31.3550 2.00000 16 -31.3550 2.00000 17 -27.3184 2.00000 18 -27.3184 2.00000 19 -27.2575 2.00000 20 -27.2575 2.00000 21 -27.1294 2.00000 22 -27.1294 2.00000 23 -27.0283 2.00000 24 -27.0283 2.00000 25 -27.0011 2.00000 26 -27.0011 2.00000 27 -26.8988 2.00000 28 -26.8988 2.00000 29 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0.132E+04 0.503E+00 0.666E+00 -.442E+00 0.221E-02 -.428E-02 -.129E-02 ----------------------------------------------------------------------------------------------- 0.407E+02 0.622E+01 -.290E+02 -.114E-11 -.952E-12 -.841E-11 -.409E+02 -.630E+01 0.300E+02 0.387E-02 0.576E-02 -.670E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.49320 15.30957 10.01901 -0.024635 0.012922 0.099544 -0.44128 6.30722 12.73983 0.018585 0.015145 -0.029400 2.54775 2.57661 10.01901 -0.024635 0.012922 0.099544 1.40068 10.12146 15.91335 -0.051109 0.014979 0.009069 6.02812 15.34249 9.89262 0.060351 0.014787 -0.053846 8.42713 7.56857 18.88646 -0.118865 0.023186 0.110450 3.70148 12.75706 12.77169 -0.087873 0.053997 0.059878 -1.49584 19.04017 12.73983 0.018585 0.015145 -0.029400 7.95199 13.95336 18.92297 -0.010079 -0.119351 -0.047305 0.34612 22.85441 15.91335 -0.051109 0.014979 0.009069 7.08268 2.60954 9.89262 0.060351 0.014787 -0.053846 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10.55304 -0.105631 0.113337 0.002386 6.05495 13.04184 10.84131 0.081188 0.061664 -0.015950 1.65245 11.61173 11.46549 0.011637 0.026354 0.122431 1.27919 11.65477 12.98381 0.006958 0.039109 -0.045184 6.96987 7.27123 11.35896 0.086153 -0.005840 0.033053 0.66572 18.12191 14.09636 0.030292 0.022748 -0.001515 6.83760 0.19691 20.35391 0.070156 -0.035741 -0.044006 7.72790 8.54662 11.89268 0.018592 0.037546 -0.016062 -0.15307 16.83839 13.65761 0.026294 -0.011540 0.008954 7.53735 1.34028 21.25697 -0.046859 0.042780 -0.016226 2.65552 7.84323 16.44426 -0.011703 -0.000128 0.014252 5.01916 17.60800 9.04163 -0.044112 0.060211 -0.046306 2.52607 5.65262 19.49602 -0.021489 -0.031233 0.148201 1.42235 8.08132 17.35262 -0.006157 -0.017470 -0.067255 6.41317 17.37614 8.40496 -0.018128 -0.062189 -0.000755 1.57576 5.31418 20.65290 -0.084802 0.123350 -0.082093 8.64880 0.24682 10.55304 -0.105631 0.113337 0.002386 7.73419 10.46050 13.82218 0.023845 0.012071 -0.046444 -0.55581 15.10138 11.63882 0.071255 -0.128159 0.001261 7.10951 0.30888 10.84131 0.081188 0.061664 -0.015950 6.24488 10.79961 13.51321 0.020882 -0.017851 0.026884 0.61070 14.15564 12.22336 -0.221887 0.093336 -0.193263 1.06033 8.42629 11.82008 -0.001034 0.041441 -0.021562 6.60429 17.08788 13.82589 0.023693 0.012136 -0.019345 0.60668 1.14000 21.31145 -0.012477 -0.017899 0.073036 1.30410 8.33685 13.35602 -0.002681 0.017844 0.010403 6.21028 17.03869 12.31893 0.021669 -0.016947 -0.009917 0.71990 2.59149 20.67231 -0.051048 0.091939 0.067215 2.52243 8.16801 8.94827 -0.055909 -0.029203 0.029026 3.70889 7.21457 8.60207 -0.036702 -0.040936 -0.042985 0.59789 24.34468 11.46549 0.011637 0.026354 0.122431 5.68270 14.21979 13.92697 0.029763 -0.009290 -0.027521 0.22463 24.38772 12.98381 0.006958 0.039109 -0.045184 6.38563 12.91302 13.41291 0.008100 -0.030088 0.147003 5.12447 19.12473 18.46888 -0.088739 -0.009106 -0.100642 -0.00199 21.54588 19.55199 -0.065932 0.017009 0.063890 4.79717 20.67182 18.52312 0.016222 -0.057802 0.066387 0.12758 20.01230 20.06139 0.171312 -0.095712 -0.110976 5.91531 20.00419 11.35896 0.086153 -0.005840 0.033053 1.72028 5.38896 14.09636 0.030292 0.022748 -0.001515 5.78304 12.92987 20.35391 0.070156 -0.035741 -0.044006 0.48338 14.97807 17.79231 -0.025621 -0.079333 -0.079911 6.67334 21.27958 11.89268 0.018592 0.037546 -0.016062 0.90149 4.10544 13.65761 0.026294 -0.011540 0.008954 6.48279 14.07324 21.25697 -0.046859 0.042780 -0.016226 -0.30068 14.33038 16.56031 -0.004597 0.004801 0.041170 1.60096 20.57618 16.44426 -0.011703 -0.000128 0.014252 6.07371 4.87505 9.04163 -0.044112 0.060211 -0.046306 1.47151 18.38557 19.49602 -0.021489 -0.031233 0.148201 4.79744 10.24581 18.43471 -0.005666 0.062552 0.007487 0.36780 20.81427 17.35262 -0.006157 -0.017470 -0.067255 7.46773 4.64319 8.40496 -0.018128 -0.062189 -0.000755 0.52121 18.04714 20.65290 -0.084802 0.123350 -0.082093 6.28879 9.79395 18.48665 0.012554 -0.007098 0.008209 6.67963 23.19346 13.82218 0.023845 0.012071 -0.046444 0.49875 2.36843 11.63882 0.071255 -0.128159 0.001261 -0.30679 12.13665 15.10403 -0.035750 -0.031852 0.013712 5.19032 23.53257 13.51321 0.020882 -0.017851 0.026884 1.66526 1.42269 12.22336 -0.221887 0.093336 -0.193263 1.21749 12.48572 14.88412 -0.032743 -0.001023 -0.003372 0.00577 21.15924 11.82008 -0.001034 0.041441 -0.021562 7.65885 4.35492 13.82589 0.023693 0.012136 -0.019345 -0.44788 13.87296 21.31145 -0.012477 -0.017899 0.073036 6.51008 14.49570 16.75486 -0.054224 -0.109024 -0.004302 0.24954 21.06981 13.35602 -0.002681 0.017844 0.010403 7.26484 4.30574 12.31893 0.021669 -0.016947 -0.009917 -0.33466 15.32445 20.67231 -0.051048 0.091939 0.067215 6.13258 12.97798 17.00788 0.027947 0.178145 -0.007417 1.46787 20.90096 8.94827 -0.055909 -0.029203 0.029026 5.02755 17.42350 16.69083 0.034881 -0.039899 -0.054834 2.65433 19.94752 8.60207 -0.036702 -0.040936 -0.042985 3.63726 18.11215 17.00047 -0.097056 -0.008784 0.000443 6.73726 1.48683 13.92697 0.029763 -0.009290 -0.027521 7.44019 0.18007 13.41291 0.008100 -0.030088 0.147003 6.17903 6.39178 18.46888 -0.088739 -0.009106 -0.100642 1.05257 8.81293 19.55199 -0.065932 0.017009 0.063890 5.85173 7.93887 18.52312 0.016222 -0.057802 0.066387 1.18214 7.27934 20.06139 0.171312 -0.095712 -0.110976 1.53794 2.24512 17.79231 -0.025621 -0.079333 -0.079911 0.75388 1.59742 16.56031 -0.004597 0.004801 0.041170 3.74288 22.97876 18.43471 -0.005666 0.062552 0.007487 5.23424 22.52690 18.48665 0.012554 -0.007098 0.008209 -1.36135 24.86960 15.10403 -0.035750 -0.031852 0.013712 0.16293 25.21868 14.88412 -0.032743 -0.001023 -0.003372 7.56464 1.76274 16.75486 -0.054224 -0.109024 -0.004302 7.18714 0.24503 17.00788 0.027947 0.178145 -0.007417 6.08211 4.69055 16.69083 0.034881 -0.039899 -0.054834 4.69182 5.37919 17.00047 -0.097056 -0.008784 0.000443 8.81538 8.00159 9.16615 0.016668 -0.030433 0.027049 4.69320 9.93668 10.27708 0.001602 0.000437 0.031921 5.74698 6.66562 14.16993 0.005191 0.006168 -0.060196 1.86868 18.98982 11.28983 0.032594 -0.023557 -0.023155 5.72798 2.69979 18.90644 0.044790 -0.016307 -0.024378 7.76082 20.73454 9.16615 0.016668 -0.030433 0.027049 -0.92908 17.39003 16.67578 0.080048 0.001493 -0.055302 3.63864 22.66963 10.27708 0.001602 0.000437 0.031921 2.69856 15.68110 15.29616 -0.011916 -0.007990 -0.003552 4.69242 19.39858 14.16993 0.005191 0.006168 -0.060196 2.92324 6.25686 11.28983 0.032594 -0.023557 -0.023155 4.67342 15.43274 18.90644 0.044790 -0.016307 -0.024378 1.71700 12.74752 18.96793 0.038029 -0.025711 0.025094 0.12547 4.65707 16.67578 0.080048 0.001493 -0.055302 3.75312 2.94814 15.29616 -0.011916 -0.007990 -0.003552 2.77155 0.01456 18.96793 0.038029 -0.025711 0.025094 1.59101 9.64697 10.29975 -0.014366 0.025238 0.000128 7.67021 10.44430 11.15987 -0.032818 -0.015472 -0.039789 2.97647 5.98635 15.56870 0.044248 -0.002567 0.002245 4.72832 19.70343 9.72010 -0.017504 0.016157 0.023268 2.80939 3.59558 18.31006 -0.050876 0.010025 0.009076 0.53645 22.37992 10.29975 -0.014366 0.025238 0.000128 5.91538 16.00228 15.44414 -0.017122 0.036532 -0.029317 6.61565 23.17726 11.15987 -0.032818 -0.015472 -0.039789 -0.28649 14.90858 14.54597 0.002747 -0.014891 0.027856 1.92191 18.71930 15.56870 0.044248 -0.002567 0.002245 5.78288 6.97047 9.72010 -0.017504 0.016157 0.023268 1.75483 16.32853 18.31006 -0.050876 0.010025 0.009076 4.32889 11.69403 20.02577 0.026385 0.030499 0.013631 6.96994 3.26933 15.44414 -0.017122 0.036532 -0.029317 0.76807 2.17562 14.54597 0.002747 -0.014891 0.027856 3.27433 24.42698 20.02577 0.026385 0.030499 0.013631 ----------------------------------------------------------------------------------- total drift: -0.239679 -0.072663 0.294102 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.4811928708 eV energy without entropy= -1370.4811928708 energy(sigma->0) = -1370.48119287 d Force = 0.1662327E-01[ 0.711E-02, 0.261E-01] d Energy = 0.1730840E-01-0.685E-03 d Force =-0.3028088E+02[-0.300E+02,-0.305E+02] d Ewald =-0.3028080E+02-0.855E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2591144E-01 (-0.5917764E+00) number of electron 1119.9999865 magnetization augmentation part 70.0740883 magnetization free energy = -0.134974703594E+04 energy without entropy= -0.134974703594E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1213281E-01 (-0.1440787E-01) number of electron 1119.9999866 magnetization augmentation part 70.0757595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9964 0.9964 free energy = -0.134975916875E+04 energy without entropy= -0.134975916875E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.9085891E-03 (-0.4901795E-03) number of electron 1119.9999865 magnetization augmentation part 70.0743155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3846 1.1007 1.6685 free energy = -0.134975826016E+04 energy without entropy= -0.134975826016E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2300192E-03 (-0.1990051E-03) number of electron 1119.9999865 magnetization augmentation part 70.0731153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 2.2124 0.9770 0.9770 free energy = -0.134975803014E+04 energy without entropy= -0.134975803014E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1801542E-04 (-0.3918845E-04) number of electron 1119.9999865 magnetization augmentation part 70.0731153 magnetization free energy = -0.134975804815E+04 energy without entropy= -0.134975804815E+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 -43.3808 2 -42.8259 3 -43.3808 4 -42.8138 5 -42.9201 6 -42.8618 7 -42.9051 8 -42.8259 9 -42.6240 10 -42.8138 11 -42.9201 12 -42.9611 13 -42.8618 14 -42.9051 15 -42.6240 16 -42.9611 17 -98.1380 18 -98.9144 19 -98.6544 20 -97.9769 21 -98.1380 22 -98.5759 23 -98.8337 24 -98.9144 25 -98.6544 26 -97.9769 27 -98.7539 28 -98.5759 29 -98.8337 30 -98.6266 31 -98.7539 32 -98.6266 33 -77.7257 34 -77.9660 35 -77.9714 36 -77.2541 37 -78.8799 38 -77.7257 39 -78.1408 40 -78.4831 41 -78.4313 42 -78.3150 43 -77.5550 44 -78.4199 45 -78.3459 46 -77.2424 47 -78.5840 48 -77.9278 49 -77.8182 50 -77.9660 51 -78.2685 52 -78.4078 53 -77.9714 54 -78.2596 55 -78.5917 56 -78.4510 57 -78.2725 58 -77.7197 59 -77.2541 60 -77.8898 61 -78.1565 62 -78.9188 63 -78.7382 64 -78.8291 65 -78.8733 66 -78.6651 67 -78.3879 68 -77.9551 69 -78.8799 70 -79.1479 71 -79.4104 72 -78.6566 73 -78.7529 74 -78.9980 75 -77.6612 76 -78.1408 77 -78.4831 78 -78.1825 79 -78.4313 80 -78.3150 81 -77.5550 82 -78.2795 83 -78.4199 84 -78.3459 85 -77.2424 86 -78.3032 87 -78.5840 88 -77.9278 89 -77.8182 90 -78.4036 91 -78.2685 92 -78.4078 93 -78.3351 94 -78.2596 95 -78.5917 96 -78.3332 97 -78.4510 98 -78.2725 99 -77.7197 100 -78.2631 101 -77.8898 102 -78.1565 103 -77.9380 104 -78.9188 105 -78.9984 106 -78.5353 107 -78.6465 108 -78.7382 109 -78.8291 110 -78.8733 111 -78.6191 112 -78.6651 113 -78.3879 114 -77.9551 115 -78.8059 116 -79.1479 117 -79.4104 118 -79.3602 119 -78.6566 120 -78.7529 121 -78.9980 122 -78.6046 123 -77.6612 124 -78.5821 125 -78.1825 126 -78.2795 127 -78.3032 128 -78.4036 129 -78.3351 130 -78.3332 131 -78.2631 132 -77.9380 133 -78.9984 134 -78.5353 135 -78.6465 136 -78.6191 137 -78.8059 138 -79.3602 139 -78.6046 140 -78.5821 141 -42.6252 142 -42.2464 143 -42.1645 144 -42.4941 145 -42.0305 146 -42.1092 147 -41.4344 148 -41.8193 149 -42.2506 150 -43.0180 151 -41.9461 152 -41.9434 153 -41.6939 154 -42.4506 155 -41.7254 156 -41.3509 157 -42.6252 158 -42.7781 159 -42.9480 160 -42.2464 161 -42.5359 162 -42.8236 163 -41.7431 164 -42.2233 165 -43.1014 166 -42.1439 167 -42.1133 168 -41.6790 169 -41.4348 170 -41.6017 171 -42.1645 172 -42.5704 173 -42.4941 174 -42.8043 175 -41.7339 176 -42.6887 177 -42.1218 178 -41.1302 179 -42.0305 180 -42.1092 181 -41.4344 182 -41.7095 183 -41.8193 184 -42.2506 185 -43.0180 186 -42.1119 187 -41.9461 188 -41.9434 189 -41.6939 190 -41.8983 191 -42.4506 192 -41.7254 193 -41.3509 194 -42.1849 195 -42.7781 196 -42.9480 197 -43.0369 198 -42.5359 199 -42.8236 200 -42.7226 201 -41.7431 202 -42.2233 203 -43.1014 204 -42.1210 205 -42.1439 206 -42.1133 207 -41.6790 208 -41.9839 209 -41.4348 210 -42.1953 211 -41.6017 212 -42.2024 213 -42.5704 214 -42.8043 215 -41.7339 216 -42.6887 217 -42.1218 218 -41.1302 219 -41.7095 220 -42.1119 221 -41.8983 222 -42.1849 223 -43.0369 224 -42.7226 225 -42.1210 226 -41.9839 227 -42.1953 228 -42.2024 229 -39.3452 230 -38.6325 231 -38.8502 232 -38.6556 233 -38.7953 234 -39.3452 235 -38.9996 236 -38.6325 237 -38.7785 238 -38.8502 239 -38.6556 240 -38.7953 241 -38.7574 242 -38.9996 243 -38.7785 244 -38.7574 245 -96.6021 246 -96.4319 247 -97.0747 248 -96.9045 249 -96.6157 250 -96.6021 251 -97.4585 252 -96.4319 253 -97.0072 254 -97.0747 255 -96.9045 256 -96.6157 257 -96.1994 258 -97.4585 259 -97.0072 260 -96.1994 E-fermi : -3.4116 XC(G=0): -4.2139 alpha+bet : -3.4415 Fermi energy: -3.4116281928 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0473 2.00000 2 -32.0473 2.00000 3 -31.7196 2.00000 4 -31.7196 2.00000 5 -31.5786 2.00000 6 -31.5786 2.00000 7 -31.5181 2.00000 8 -31.5181 2.00000 9 -31.5123 2.00000 10 -31.5123 2.00000 11 -31.4885 2.00000 12 -31.4885 2.00000 13 -31.3819 2.00000 14 -31.3819 2.00000 15 -31.3555 2.00000 16 -31.3555 2.00000 17 -27.3218 2.00000 18 -27.3218 2.00000 19 -27.2544 2.00000 20 -27.2544 2.00000 21 -27.1322 2.00000 22 -27.1322 2.00000 23 -27.0289 2.00000 24 -27.0289 2.00000 25 -26.9941 2.00000 26 -26.9941 2.00000 27 -26.9044 2.00000 28 -26.9044 2.00000 29 -26.4737 2.00000 30 -26.4737 2.00000 31 -26.3204 2.00000 32 -26.3204 2.00000 33 -24.0617 2.00000 34 -24.0617 2.00000 35 -24.0116 2.00000 36 -24.0115 2.00000 37 -23.8642 2.00000 38 -23.8642 2.00000 39 -23.6686 2.00000 40 -23.6684 2.00000 41 -23.6470 2.00000 42 -23.6458 2.00000 43 -23.5897 2.00000 44 -23.5884 2.00000 45 -23.5627 2.00000 46 -23.5621 2.00000 47 -23.5172 2.00000 48 -23.5166 2.00000 49 -23.4966 2.00000 50 -23.4965 2.00000 51 -23.4446 2.00000 52 -23.4443 2.00000 53 -23.4319 2.00000 54 -23.4315 2.00000 55 -23.4162 2.00000 56 -23.4158 2.00000 57 -23.3402 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17.60924 9.03948 -0.024018 0.033590 -0.056216 2.52562 5.64954 19.50102 0.004764 -0.053432 0.097141 1.42100 8.08065 17.35201 -0.041161 -0.038768 -0.046574 6.41348 17.37671 8.40480 0.025965 -0.039271 -0.011887 1.57004 5.31754 20.65244 -0.118752 0.057360 -0.048658 8.64665 0.24779 10.55354 0.024371 -0.012647 -0.017144 7.73464 10.46079 13.82085 -0.023403 0.038199 -0.027052 -0.55667 15.09995 11.63392 -0.001391 -0.091343 0.014516 7.10945 0.31177 10.84234 0.001683 -0.019369 0.003086 6.24458 10.79841 13.51324 -0.019922 -0.020316 -0.017157 0.59864 14.15171 12.21903 -0.117204 -0.033510 0.016668 1.05857 8.42658 11.81916 -0.002923 0.020341 0.006007 6.60576 17.08651 13.82631 0.021201 0.003828 -0.006019 0.60452 1.14087 21.31331 0.035448 0.048580 -0.101870 1.30447 8.33870 13.35551 -0.010715 0.007851 0.002168 6.21254 17.03778 12.31897 0.019598 -0.015941 -0.003838 0.72335 2.59195 20.67284 -0.038976 -0.018960 0.007009 2.51977 8.16703 8.95026 -0.050596 -0.007179 0.033902 3.70544 7.21379 8.59854 -0.003833 -0.033982 -0.041523 0.59541 24.34902 11.46825 0.007986 -0.017433 0.055400 5.68340 14.22086 13.92529 0.029604 0.011729 -0.014061 0.23009 24.38334 12.98685 -0.010980 0.025773 -0.025667 6.38503 12.91034 13.42096 -0.002825 -0.028052 0.145352 5.12158 19.12662 18.46711 -0.066786 0.025927 -0.077192 -0.00070 21.54280 19.55174 -0.066347 0.030161 0.058142 4.79508 20.67330 18.52249 -0.000510 -0.024312 0.054377 0.12828 20.00868 20.05936 0.129420 -0.052175 -0.118001 5.91710 20.00149 11.35803 0.026178 -0.030923 -0.024835 1.72142 5.39114 14.09740 0.012301 0.013774 -0.021857 5.78370 12.92999 20.35163 0.065255 -0.035457 -0.035735 0.48286 14.97754 17.79100 0.035058 0.000309 -0.055267 6.67332 21.27823 11.89089 0.009937 -0.034961 -0.007697 0.90384 4.10643 13.65758 0.022996 -0.014221 0.009800 6.47928 14.07590 21.25474 -0.049316 0.053285 0.005462 -0.30112 14.32951 16.56076 0.002628 0.010020 0.047696 1.60114 20.57526 16.44682 -0.015334 0.008656 0.019682 6.07340 4.87628 9.03948 -0.024018 0.033590 -0.056216 1.47106 18.38250 19.50102 0.004764 -0.053432 0.097141 4.79777 10.24786 18.43364 0.023198 0.034675 -0.016743 0.36644 20.81360 17.35201 -0.041161 -0.038768 -0.046574 7.46804 4.64376 8.40480 0.025965 -0.039271 -0.011887 0.51548 18.05049 20.65244 -0.118752 0.057360 -0.048658 6.28900 9.79377 18.48620 -0.010038 -0.010956 -0.014487 6.68008 23.19374 13.82085 -0.023403 0.038199 -0.027052 0.49788 2.36700 11.63392 -0.001391 -0.091343 0.014516 -0.30768 12.13400 15.10203 -0.011496 -0.038649 0.009415 5.19002 23.53136 13.51324 -0.019922 -0.020316 -0.017157 1.65320 1.41875 12.21903 -0.117204 -0.033510 0.016668 1.21644 12.48640 14.88548 -0.016643 0.019502 -0.003939 0.00401 21.15953 11.81916 -0.002923 0.020341 0.006007 7.66032 4.35356 13.82631 0.021201 0.003828 -0.006019 -0.45004 13.87383 21.31331 0.035448 0.048580 -0.101870 6.50905 14.49444 16.75376 -0.036863 -0.096417 0.023255 0.24991 21.07165 13.35551 -0.010715 0.007851 0.002168 7.26710 4.30482 12.31897 0.019598 -0.015941 -0.003838 -0.33120 15.32490 20.67284 -0.038976 -0.018960 0.007009 6.13264 12.98118 17.00657 0.018815 0.135548 0.005273 1.46521 20.89998 8.95026 -0.050596 -0.007179 0.033902 5.02887 17.42411 16.69275 -0.000688 0.004840 0.006834 2.65088 19.94674 8.59854 -0.003833 -0.033982 -0.041523 3.63696 18.11322 17.00142 -0.019920 -0.021305 0.039827 6.73796 1.48790 13.92529 0.029604 0.011729 -0.014061 7.43959 0.17739 13.42096 -0.002825 -0.028052 0.145352 6.17614 6.39367 18.46711 -0.066786 0.025927 -0.077192 1.05386 8.80985 19.55174 -0.066347 0.030161 0.058142 5.84964 7.94035 18.52249 -0.000510 -0.024312 0.054377 1.18284 7.27573 20.05936 0.129420 -0.052175 -0.118001 1.53741 2.24458 17.79100 0.035058 0.000309 -0.055267 0.75344 1.59655 16.56076 0.002628 0.010020 0.047696 3.74321 22.98082 18.43364 0.023198 0.034675 -0.016743 5.23444 22.52673 18.48620 -0.010038 -0.010956 -0.014487 -1.36224 24.86695 15.10203 -0.011496 -0.038649 0.009415 0.16188 25.21935 14.88548 -0.016643 0.019502 -0.003939 7.56361 1.76149 16.75376 -0.036863 -0.096417 0.023255 7.18720 0.24822 17.00657 0.018815 0.135548 0.005273 6.08343 4.69115 16.69275 -0.000688 0.004840 0.006834 4.69151 5.38027 17.00142 -0.019920 -0.021305 0.039827 8.81704 8.00233 9.16443 0.012824 -0.038470 0.026072 4.69329 9.93622 10.27824 0.000901 0.004550 0.028935 5.74839 6.66631 14.16636 0.008637 0.006663 -0.050368 1.86805 18.98898 11.28852 0.035710 -0.019122 -0.024604 5.72855 2.70266 18.90520 0.042792 -0.015898 -0.019158 7.76248 20.73528 9.16443 0.012824 -0.038470 0.026072 -0.92891 17.38993 16.67247 0.075557 0.006220 -0.040698 3.63873 22.66917 10.27824 0.000901 0.004550 0.028935 2.69847 15.68187 15.29544 -0.009460 -0.011115 0.003167 4.69383 19.39926 14.16636 0.008637 0.006663 -0.050368 2.92261 6.25603 11.28852 0.035710 -0.019122 -0.024604 4.67399 15.43562 18.90520 0.042792 -0.015898 -0.019158 1.71683 12.74644 18.96811 0.040637 -0.024280 0.027950 0.12565 4.65698 16.67247 0.075557 0.006220 -0.040698 3.75303 2.94891 15.29544 -0.009460 -0.011115 0.003167 2.77139 0.01349 18.96811 0.040637 -0.024280 0.027950 1.59161 9.64650 10.29925 -0.018101 0.022904 0.004800 7.67037 10.44306 11.15874 -0.030099 -0.026996 -0.033790 2.97900 5.98823 15.56821 0.045193 -0.004645 0.000133 4.72797 19.70216 9.72042 -0.020829 0.018672 0.018034 2.80870 3.59675 18.30940 -0.046451 0.017256 0.009083 0.53705 22.37945 10.29925 -0.018101 0.022904 0.004800 5.91437 16.00390 15.44418 -0.017298 0.035626 -0.024572 6.61581 23.17601 11.15874 -0.030099 -0.026996 -0.033790 -0.28480 14.90778 14.54668 -0.000948 -0.012392 0.023931 1.92444 18.72118 15.56821 0.045193 -0.004645 0.000133 5.78253 6.96920 9.72042 -0.020829 0.018672 0.018034 1.75414 16.32970 18.30940 -0.046451 0.017256 0.009083 4.32942 11.69398 20.02743 0.026074 0.026579 0.006156 6.96893 3.27094 15.44418 -0.017298 0.035626 -0.024572 0.76976 2.17482 14.54668 -0.000948 -0.012392 0.023931 3.27487 24.42693 20.02743 0.026074 0.026579 0.006156 ----------------------------------------------------------------------------------- total drift: -0.190518 -0.208565 0.404773 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.5197825637 eV energy without entropy= -1370.5197825637 energy(sigma->0) = -1370.51978256 d Force = 0.3817493E-01[ 0.239E-01, 0.524E-01] d Energy = 0.3858969E-01-0.415E-03 d Force =-0.2082338E+02[-0.208E+02,-0.209E+02] d Ewald =-0.2082347E+02 0.987E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.038590 1 .order -0.038175 -0.052443 -0.023906 (g-gl).g = 0.666E-01 g.g = 0.137E+00 gl.gl = 0.192E+00 g(Force) = 0.137E+00 g(Stress)= 0.000E+00 ortho = 0.265E-01 gamma = 0.34702 trial = 0.35859 opt step = 0.61965 (harmonic = 0.65899) maximal distance =0.01390608 next E = -1370.528645 (d E = -0.04745) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2932325E-02 (-0.3130927E+00) number of electron 1119.9999865 magnetization augmentation part 70.0736848 magnetization free energy = -0.134976096246E+04 energy without entropy= -0.134976096246E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6458824E-02 (-0.7648235E-02) number of electron 1119.9999865 magnetization augmentation part 70.0750953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0148 1.0148 free energy = -0.134976742129E+04 energy without entropy= -0.134976742129E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4809601E-03 (-0.2558469E-03) number of electron 1119.9999865 magnetization augmentation part 70.0740869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3923 1.0804 1.7042 free energy = -0.134976694033E+04 energy without entropy= -0.134976694033E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1085554E-03 (-0.1047771E-03) number of electron 1119.9999865 magnetization augmentation part 70.0732941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3872 2.2085 0.9765 0.9765 free energy = -0.134976683177E+04 energy without entropy= -0.134976683177E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.1088635E-04 (-0.1990082E-04) number of electron 1119.9999865 magnetization augmentation part 70.0732941 magnetization free energy = -0.134976684266E+04 energy without entropy= -0.134976684266E+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 -43.3919 2 -42.8315 3 -43.3919 4 -42.8183 5 -42.9239 6 -42.8635 7 -42.9077 8 -42.8315 9 -42.6225 10 -42.8183 11 -42.9239 12 -42.9650 13 -42.8635 14 -42.9077 15 -42.6225 16 -42.9650 17 -98.1392 18 -98.9176 19 -98.6604 20 -97.9700 21 -98.1392 22 -98.5823 23 -98.8376 24 -98.9176 25 -98.6604 26 -97.9700 27 -98.7601 28 -98.5823 29 -98.8376 30 -98.6310 31 -98.7601 32 -98.6310 33 -77.7250 34 -77.9645 35 -77.9786 36 -77.2492 37 -78.8872 38 -77.7250 39 -78.1472 40 -78.4798 41 -78.4393 42 -78.3342 43 -77.5654 44 -78.4232 45 -78.3601 46 -77.2212 47 -78.5819 48 -77.8954 49 -77.8119 50 -77.9645 51 -78.2687 52 -78.4147 53 -77.9786 54 -78.2657 55 -78.5855 56 -78.4548 57 -78.2928 58 -77.7177 59 -77.2492 60 -77.9023 61 -78.1728 62 -78.9279 63 -78.7430 64 -78.8388 65 -78.8688 66 -78.6650 67 -78.3815 68 -77.9571 69 -78.8872 70 -79.1591 71 -79.4301 72 -78.6613 73 -78.7583 74 -78.9952 75 -77.6628 76 -78.1472 77 -78.4798 78 -78.1955 79 -78.4393 80 -78.3342 81 -77.5654 82 -78.2946 83 -78.4232 84 -78.3601 85 -77.2212 86 -78.3009 87 -78.5819 88 -77.8954 89 -77.8119 90 -78.4063 91 -78.2687 92 -78.4147 93 -78.3322 94 -78.2657 95 -78.5855 96 -78.3395 97 -78.4548 98 -78.2928 99 -77.7177 100 -78.2706 101 -77.9023 102 -78.1728 103 -77.9376 104 -78.9279 105 -79.0007 106 -78.5362 107 -78.6377 108 -78.7430 109 -78.8388 110 -78.8688 111 -78.6255 112 -78.6650 113 -78.3815 114 -77.9571 115 -78.8035 116 -79.1591 117 -79.4301 118 -79.3671 119 -78.6613 120 -78.7583 121 -78.9952 122 -78.6124 123 -77.6628 124 -78.5839 125 -78.1955 126 -78.2946 127 -78.3009 128 -78.4063 129 -78.3322 130 -78.3395 131 -78.2706 132 -77.9376 133 -79.0007 134 -78.5362 135 -78.6377 136 -78.6255 137 -78.8035 138 -79.3671 139 -78.6124 140 -78.5839 141 -42.6682 142 -42.2743 143 -42.1915 144 -42.5071 145 -42.0518 146 -42.1115 147 -41.4312 148 -41.8060 149 -42.2614 150 -43.0180 151 -41.9450 152 -41.9299 153 -41.7039 154 -42.4569 155 -41.7209 156 -41.3651 157 -42.6682 158 -42.7781 159 -42.9779 160 -42.2743 161 -42.5548 162 -42.8882 163 -41.7388 164 -42.2318 165 -43.0610 166 -42.1464 167 -42.1158 168 -41.6525 169 -41.4396 170 -41.6111 171 -42.1915 172 -42.5789 173 -42.5071 174 -42.8026 175 -41.7209 176 -42.6822 177 -42.1297 178 -41.1100 179 -42.0518 180 -42.1115 181 -41.4312 182 -41.7386 183 -41.8060 184 -42.2614 185 -43.0180 186 -42.1165 187 -41.9450 188 -41.9299 189 -41.7039 190 -41.8866 191 -42.4569 192 -41.7209 193 -41.3651 194 -42.1763 195 -42.7781 196 -42.9779 197 -43.0407 198 -42.5548 199 -42.8882 200 -42.7343 201 -41.7388 202 -42.2318 203 -43.0610 204 -42.1243 205 -42.1464 206 -42.1158 207 -41.6525 208 -41.9937 209 -41.4396 210 -42.1793 211 -41.6111 212 -42.1853 213 -42.5789 214 -42.8026 215 -41.7209 216 -42.6822 217 -42.1297 218 -41.1100 219 -41.7386 220 -42.1165 221 -41.8866 222 -42.1763 223 -43.0407 224 -42.7343 225 -42.1243 226 -41.9937 227 -42.1793 228 -42.1853 229 -39.3433 230 -38.6315 231 -38.8572 232 -38.6613 233 -38.7898 234 -39.3433 235 -39.0056 236 -38.6315 237 -38.7816 238 -38.8572 239 -38.6613 240 -38.7898 241 -38.7563 242 -39.0056 243 -38.7816 244 -38.7563 245 -96.6038 246 -96.4356 247 -97.0813 248 -96.9005 249 -96.6108 250 -96.6038 251 -97.4644 252 -96.4356 253 -97.0126 254 -97.0813 255 -96.9005 256 -96.6108 257 -96.1978 258 -97.4644 259 -97.0126 260 -96.1978 E-fermi : -3.4122 XC(G=0): -4.2148 alpha+bet : -3.4415 Fermi energy: -3.4122327716 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0454 2.00000 2 -32.0454 2.00000 3 -31.7254 2.00000 4 -31.7254 2.00000 5 -31.5856 2.00000 6 -31.5856 2.00000 7 -31.5175 2.00000 8 -31.5175 2.00000 9 -31.5105 2.00000 10 -31.5105 2.00000 11 -31.4874 2.00000 12 -31.4874 2.00000 13 -31.3877 2.00000 14 -31.3877 2.00000 15 -31.3546 2.00000 16 -31.3546 2.00000 17 -27.3251 2.00000 18 -27.3251 2.00000 19 -27.2535 2.00000 20 -27.2535 2.00000 21 -27.1354 2.00000 22 -27.1354 2.00000 23 -27.0305 2.00000 24 -27.0305 2.00000 25 -26.9901 2.00000 26 -26.9901 2.00000 27 -26.9092 2.00000 28 -26.9092 2.00000 29 -26.4689 2.00000 30 -26.4689 2.00000 31 -26.3312 2.00000 32 -26.3312 2.00000 33 -24.0773 2.00000 34 -24.0773 2.00000 35 -24.0450 2.00000 36 -24.0450 2.00000 37 -23.8744 2.00000 38 -23.8744 2.00000 39 -23.6768 2.00000 40 -23.6766 2.00000 41 -23.6265 2.00000 42 -23.6246 2.00000 43 -23.5856 2.00000 44 -23.5835 2.00000 45 -23.5676 2.00000 46 -23.5668 2.00000 47 -23.5390 2.00000 48 -23.5383 2.00000 49 -23.5140 2.00000 50 -23.5137 2.00000 51 -23.4463 2.00000 52 -23.4461 2.00000 53 -23.4368 2.00000 54 -23.4365 2.00000 55 -23.4133 2.00000 56 -23.4130 2.00000 57 -23.3442 2.00000 58 -23.3440 2.00000 59 -23.3427 2.00000 60 -23.3419 2.00000 61 -23.3162 2.00000 62 -23.3156 2.00000 63 -23.2700 2.00000 64 -23.2696 2.00000 65 -23.2507 2.00000 66 -23.2505 2.00000 67 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17.37713 8.40467 0.058021 -0.022579 -0.020193 1.56587 5.31998 20.65210 -0.143446 0.010689 -0.025127 8.64508 0.24851 10.55391 0.122507 -0.107475 -0.031230 7.73497 10.46099 13.81989 -0.057742 0.056811 -0.013352 -0.55731 15.09891 11.63036 -0.054427 -0.064448 0.023619 7.10940 0.31387 10.84309 -0.057986 -0.079057 0.017512 6.24436 10.79753 13.51325 -0.049563 -0.022120 -0.049302 0.58987 14.14884 12.21588 -0.041906 -0.129840 0.173922 1.05729 8.42679 11.81848 -0.004422 0.005655 0.025103 6.60683 17.08552 13.82661 0.019375 -0.002482 0.003777 0.60295 1.14150 21.31467 0.070781 0.095135 -0.228389 1.30474 8.34004 13.35513 -0.016520 0.000640 -0.003694 6.21419 17.03711 12.31899 0.018383 -0.015500 0.000493 0.72587 2.59228 20.67322 -0.030446 -0.098038 -0.036973 2.51784 8.16632 8.95171 -0.046817 0.008625 0.037297 3.70293 7.21322 8.59596 0.018885 -0.028851 -0.040752 0.59361 24.35217 11.47025 0.004963 -0.050543 0.005480 5.68391 14.22163 13.92407 0.029545 0.026864 -0.004310 0.23407 24.38015 12.98905 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17.42455 16.69415 -0.026827 0.037306 0.052821 2.64838 19.94617 8.59596 0.018885 -0.028851 -0.040752 3.63673 18.11400 17.00211 0.036508 -0.031091 0.069322 6.73847 1.48868 13.92407 0.029545 0.026864 -0.004310 7.43916 0.17543 13.42682 -0.012516 -0.025438 0.143300 6.17404 6.39505 18.46583 -0.050834 0.050685 -0.060318 1.05480 8.80760 19.55156 -0.066552 0.039145 0.054130 5.84812 7.94143 18.52202 -0.013251 0.000178 0.045578 1.18335 7.27310 20.05788 0.098991 -0.020009 -0.122955 1.53703 2.24420 17.79005 0.080664 0.059929 -0.036940 0.75312 1.59592 16.56109 0.007896 0.013695 0.053078 3.74345 22.98231 18.43286 0.044039 0.014167 -0.034440 5.23459 22.52660 18.48587 -0.026660 -0.014100 -0.031266 -1.36288 24.86502 15.10058 0.006883 -0.044180 0.006202 0.16111 25.21984 14.88648 -0.005223 0.033884 -0.004238 7.56286 1.76057 16.75296 -0.024189 -0.087526 0.043747 7.18725 0.25055 17.00562 0.012088 0.104258 0.014678 6.08439 4.69159 16.69415 -0.026827 0.037306 0.052821 4.69129 5.38105 17.00211 0.036508 -0.031091 0.069322 8.81824 8.00286 9.16318 0.010481 -0.043321 0.021815 4.69336 9.93588 10.27909 0.000266 0.005219 0.027111 5.74941 6.66680 14.16376 0.010142 0.007129 -0.047089 1.86759 18.98838 11.28758 0.037997 -0.015936 -0.025113 5.72897 2.70476 18.90429 0.044489 -0.014670 -0.015943 7.76368 20.73582 9.16318 0.010481 -0.043321 0.021815 -0.92878 17.38986 16.67006 0.072266 0.008533 -0.033720 3.63880 22.66883 10.27909 0.000266 0.005219 0.027111 2.69840 15.68242 15.29492 -0.009340 -0.013389 0.008118 4.69485 19.39976 14.16376 0.010142 0.007129 -0.047089 2.92215 6.25542 11.28758 0.037997 -0.015936 -0.025113 4.67441 15.43771 18.90429 0.044489 -0.014670 -0.015943 1.71671 12.74566 18.96823 0.042241 -0.023466 0.029951 0.12578 4.65691 16.67006 0.072266 0.008533 -0.033720 3.75296 2.94947 15.29492 -0.009340 -0.013389 0.008118 2.77127 0.01271 18.96823 0.042241 -0.023466 0.029951 1.59205 9.64615 10.29889 -0.020926 0.021240 0.008806 7.67048 10.44215 11.15793 -0.027909 -0.035434 -0.028984 2.98084 5.98960 15.56784 0.045744 -0.006568 -0.001785 4.72772 19.70123 9.72065 -0.023199 0.019958 0.014799 2.80819 3.59760 18.30893 -0.043103 0.022286 0.008824 0.53749 22.37911 10.29889 -0.020926 0.021240 0.008806 5.91363 16.00508 15.44421 -0.017232 0.034516 -0.021241 6.61592 23.17511 11.15793 -0.027909 -0.035434 -0.028984 -0.28357 14.90719 14.54720 -0.003855 -0.010560 0.020758 1.92628 18.72255 15.56784 0.045744 -0.006568 -0.001785 5.78227 6.96828 9.72065 -0.023199 0.019958 0.014799 1.75363 16.33056 18.30893 -0.043103 0.022286 0.008824 4.32982 11.69394 20.02864 0.025627 0.023380 0.000723 6.96819 3.27212 15.44421 -0.017232 0.034516 -0.021241 0.77099 2.17424 14.54720 -0.003855 -0.010560 0.020758 3.27526 24.42689 20.02864 0.025627 0.023380 0.000723 ----------------------------------------------------------------------------------- total drift: -0.144372 -0.272085 0.479700 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.5297770953 eV energy without entropy= -1370.5297770953 energy(sigma->0) = -1370.52977710 d Force = 0.9943351E-02[ 0.248E-02, 0.174E-01] d Energy = 0.9994532E-02-0.512E-04 d Force =-0.1511175E+02[-0.151E+02,-0.151E+02] d Ewald =-0.1511179E+02 0.372E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2359824E-01 (-0.4802971E+00) number of electron 1119.9999871 magnetization augmentation part 70.0699206 magnetization free energy = -0.134979043001E+04 energy without entropy= -0.134979043001E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.9834458E-02 (-0.1116275E-01) number of electron 1119.9999871 magnetization augmentation part 70.0730227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9938 0.9938 free energy = -0.134980026447E+04 energy without entropy= -0.134980026447E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.6703934E-03 (-0.2911145E-03) number of electron 1119.9999871 magnetization augmentation part 70.0709014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 1.0450 1.8692 free energy = -0.134979959408E+04 energy without entropy= -0.134979959408E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1588753E-03 (-0.1895903E-03) number of electron 1119.9999871 magnetization augmentation part 70.0691550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 2.1782 0.9478 0.9478 free energy = -0.134979943520E+04 energy without entropy= -0.134979943520E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.7151524E-05 (-0.3378728E-04) number of electron 1119.9999871 magnetization augmentation part 70.0691550 magnetization free energy = -0.134979942805E+04 energy without entropy= -0.134979942805E+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 -43.3867 2 -42.8250 3 -43.3867 4 -42.8188 5 -42.9240 6 -42.8676 7 -42.9087 8 -42.8250 9 -42.6197 10 -42.8188 11 -42.9240 12 -42.9614 13 -42.8676 14 -42.9087 15 -42.6197 16 -42.9614 17 -98.1425 18 -98.9168 19 -98.6685 20 -97.9625 21 -98.1425 22 -98.5851 23 -98.8372 24 -98.9168 25 -98.6685 26 -97.9625 27 -98.7634 28 -98.5851 29 -98.8372 30 -98.6343 31 -98.7634 32 -98.6343 33 -77.7314 34 -77.9562 35 -77.9674 36 -77.2645 37 -78.8827 38 -77.7314 39 -78.1527 40 -78.4875 41 -78.4331 42 -78.3351 43 -77.5531 44 -78.4246 45 -78.3513 46 -77.2174 47 -78.5807 48 -77.9477 49 -77.8038 50 -77.9562 51 -78.2704 52 -78.4187 53 -77.9674 54 -78.2690 55 -78.5819 56 -78.4554 57 -78.2739 58 -77.7165 59 -77.2645 60 -77.9009 61 -78.1577 62 -78.9380 63 -78.7422 64 -78.8394 65 -78.8627 66 -78.6591 67 -78.3935 68 -77.9481 69 -78.8827 70 -79.1641 71 -79.4372 72 -78.6590 73 -78.7549 74 -78.9915 75 -77.6648 76 -78.1527 77 -78.4875 78 -78.1939 79 -78.4331 80 -78.3351 81 -77.5531 82 -78.2856 83 -78.4246 84 -78.3513 85 -77.2174 86 -78.3169 87 -78.5807 88 -77.9477 89 -77.8038 90 -78.4114 91 -78.2704 92 -78.4187 93 -78.3396 94 -78.2690 95 -78.5819 96 -78.3377 97 -78.4554 98 -78.2739 99 -77.7165 100 -78.2714 101 -77.9009 102 -78.1577 103 -77.9451 104 -78.9380 105 -78.9969 106 -78.5402 107 -78.6258 108 -78.7422 109 -78.8394 110 -78.8627 111 -78.6282 112 -78.6591 113 -78.3935 114 -77.9481 115 -78.7972 116 -79.1641 117 -79.4372 118 -79.3710 119 -78.6590 120 -78.7549 121 -78.9915 122 -78.6208 123 -77.6648 124 -78.5843 125 -78.1939 126 -78.2856 127 -78.3169 128 -78.4114 129 -78.3396 130 -78.3377 131 -78.2714 132 -77.9451 133 -78.9969 134 -78.5402 135 -78.6258 136 -78.6282 137 -78.7972 138 -79.3710 139 -78.6208 140 -78.5843 141 -42.6555 142 -42.2739 143 -42.2095 144 -42.5172 145 -42.0458 146 -42.1123 147 -41.4310 148 -41.8087 149 -42.2628 150 -43.0058 151 -41.9425 152 -41.9390 153 -41.6966 154 -42.4459 155 -41.7344 156 -41.3581 157 -42.6555 158 -42.7930 159 -42.9938 160 -42.2739 161 -42.5505 162 -42.8683 163 -41.7365 164 -42.2269 165 -43.0809 166 -42.1431 167 -42.1153 168 -41.6376 169 -41.4415 170 -41.6114 171 -42.2095 172 -42.5732 173 -42.5172 174 -42.7989 175 -41.7219 176 -42.6724 177 -42.1332 178 -41.0987 179 -42.0458 180 -42.1123 181 -41.4310 182 -41.7454 183 -41.8087 184 -42.2628 185 -43.0058 186 -42.1320 187 -41.9425 188 -41.9390 189 -41.6966 190 -41.8825 191 -42.4459 192 -41.7344 193 -41.3581 194 -42.1692 195 -42.7930 196 -42.9938 197 -43.0498 198 -42.5505 199 -42.8683 200 -42.7367 201 -41.7365 202 -42.2269 203 -43.0809 204 -42.1420 205 -42.1431 206 -42.1153 207 -41.6376 208 -42.0012 209 -41.4415 210 -42.1706 211 -41.6114 212 -42.1815 213 -42.5732 214 -42.7989 215 -41.7219 216 -42.6724 217 -42.1332 218 -41.0987 219 -41.7454 220 -42.1320 221 -41.8825 222 -42.1692 223 -43.0498 224 -42.7367 225 -42.1420 226 -42.0012 227 -42.1706 228 -42.1815 229 -39.3470 230 -38.6295 231 -38.8555 232 -38.6577 233 -38.7855 234 -39.3470 235 -39.0097 236 -38.6295 237 -38.7805 238 -38.8555 239 -38.6577 240 -38.7855 241 -38.7568 242 -39.0097 243 -38.7805 244 -38.7568 245 -96.6036 246 -96.4349 247 -97.0783 248 -96.9025 249 -96.6078 250 -96.6036 251 -97.4637 252 -96.4349 253 -97.0162 254 -97.0783 255 -96.9025 256 -96.6078 257 -96.1924 258 -97.4637 259 -97.0162 260 -96.1924 E-fermi : -3.4105 XC(G=0): -4.2082 alpha+bet : -3.4415 Fermi energy: -3.4104546118 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0491 2.00000 2 -32.0491 2.00000 3 -31.7291 2.00000 4 -31.7291 2.00000 5 -31.5840 2.00000 6 -31.5840 2.00000 7 -31.5162 2.00000 8 -31.5162 2.00000 9 -31.5067 2.00000 10 -31.5067 2.00000 11 -31.4877 2.00000 12 -31.4877 2.00000 13 -31.3842 2.00000 14 -31.3842 2.00000 15 -31.3526 2.00000 16 -31.3526 2.00000 17 -27.3209 2.00000 18 -27.3209 2.00000 19 -27.2450 2.00000 20 -27.2450 2.00000 21 -27.1382 2.00000 22 -27.1382 2.00000 23 -27.0300 2.00000 24 -27.0300 2.00000 25 -26.9846 2.00000 26 -26.9846 2.00000 27 -26.9087 2.00000 28 -26.9087 2.00000 29 -26.4602 2.00000 30 -26.4602 2.00000 31 -26.3341 2.00000 32 -26.3341 2.00000 33 -24.0835 2.00000 34 -24.0835 2.00000 35 -24.0513 2.00000 36 -24.0512 2.00000 37 -23.8793 2.00000 38 -23.8793 2.00000 39 -23.6738 2.00000 40 -23.6736 2.00000 41 -23.6293 2.00000 42 -23.6277 2.00000 43 -23.5845 2.00000 44 -23.5827 2.00000 45 -23.5653 2.00000 46 -23.5642 2.00000 47 -23.5380 2.00000 48 -23.5365 2.00000 49 -23.5238 2.00000 50 -23.5236 2.00000 51 -23.4424 2.00000 52 -23.4420 2.00000 53 -23.4348 2.00000 54 -23.4344 2.00000 55 -23.4124 2.00000 56 -23.4119 2.00000 57 -23.3516 2.00000 58 -23.3514 2.00000 59 -23.3420 2.00000 60 -23.3417 2.00000 61 -23.3154 2.00000 62 -23.3149 2.00000 63 -23.2622 2.00000 64 -23.2620 2.00000 65 -23.2469 2.00000 66 -23.2467 2.00000 67 -23.2347 2.00000 68 -23.2345 2.00000 69 -23.1706 2.00000 70 -23.1706 2.00000 71 -23.1285 2.00000 72 -23.1284 2.00000 73 -23.0772 2.00000 74 -23.0772 2.00000 75 -23.0551 2.00000 76 -23.0544 2.00000 77 -23.0439 2.00000 78 -23.0435 2.00000 79 -22.9973 2.00000 80 -22.9972 2.00000 81 -22.9747 2.00000 82 -22.9746 2.00000 83 -22.9728 2.00000 84 -22.9723 2.00000 85 -22.9192 2.00000 86 -22.9192 2.00000 87 -22.9129 2.00000 88 -22.9125 2.00000 89 -22.8741 2.00000 90 -22.8740 2.00000 91 -22.8648 2.00000 92 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-.184E+02 0.188E-11 0.141E-11 -.614E-11 -.432E+02 -.882E+01 0.195E+02 -.247E-03 0.320E-01 -.601E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.49321 15.30779 10.02321 0.014868 -0.004688 0.082678 -0.43936 6.30742 12.73991 0.006381 0.011108 -0.027630 2.54777 2.57484 10.02321 0.014868 -0.004688 0.082678 1.39870 10.12118 15.91910 -0.005849 0.001102 0.006953 6.03063 15.34307 9.88953 0.005872 0.016278 -0.011171 8.41647 7.57417 18.88823 0.004576 -0.009000 0.071229 3.70023 12.75823 12.77652 -0.050121 0.043703 0.027252 -1.49392 19.04038 12.73991 0.006381 0.011108 -0.027630 7.95326 13.94907 18.92138 -0.005156 -0.055506 -0.014413 0.34414 22.85413 15.91910 -0.005849 0.001102 0.006953 7.08519 2.61011 9.88953 0.005872 0.016278 -0.011171 6.11555 10.20100 16.01110 -0.034866 -0.010422 -0.034492 7.36192 20.30713 18.88823 0.004576 -0.009000 0.071229 4.75479 0.02528 12.77652 -0.050121 0.043703 0.027252 9.00782 1.21611 18.92138 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1.05586 8.42709 11.81807 -0.003667 0.001961 0.028592 6.60822 17.08442 13.82699 0.018017 0.001025 -0.003058 0.60212 1.14335 21.31333 0.047201 0.035015 -0.146637 1.30483 8.34149 13.35469 -0.023477 -0.007227 -0.009881 6.21619 17.03620 12.31903 0.016784 -0.015725 0.001809 0.72821 2.59144 20.67318 -0.030987 -0.118520 -0.060179 2.51518 8.16565 8.95372 -0.038439 0.016853 0.039216 3.70046 7.21225 8.59269 -0.002770 -0.019401 -0.035854 0.59172 24.35495 11.47248 0.007674 -0.064465 -0.025666 5.68483 14.22280 13.92269 0.024025 0.018242 -0.014134 0.23807 24.37691 12.99128 -0.029395 0.013733 -0.002589 6.38398 12.90597 13.43488 -0.007182 -0.037657 0.142146 5.11659 19.13011 18.46370 -0.044497 0.031100 -0.063436 0.00043 21.53862 19.55203 -0.063503 0.033776 0.055636 4.79176 20.67555 18.52208 -0.013429 0.009314 0.045594 0.13055 20.00297 20.05477 0.109410 -0.029204 -0.109905 5.91959 19.99681 11.35579 -0.008430 -0.044074 -0.054894 1.72313 5.39452 14.09851 0.000718 0.005089 -0.035517 5.78546 12.92975 20.34782 0.044002 -0.044844 -0.020442 0.48305 14.97747 17.78857 0.090969 0.076274 -0.027240 6.67333 21.27514 11.88817 0.003112 -0.078783 -0.000090 0.90766 4.10775 13.65768 0.020319 -0.007320 0.008816 6.47334 14.08067 21.25160 -0.052456 0.045223 -0.005508 -0.30169 14.32836 16.56209 0.000681 0.017226 0.009934 1.60118 20.57406 16.45098 -0.011117 0.010759 0.018956 6.07281 4.87833 9.03544 -0.017616 0.025445 -0.053154 1.47067 18.37699 19.50933 0.029451 -0.067223 0.053991 4.79880 10.25114 18.43160 0.038330 0.014055 -0.033920 0.36356 20.81192 17.35070 -0.058301 -0.049001 -0.032784 7.46922 4.64435 8.40429 0.015906 -0.037364 -0.014020 0.50506 18.05569 20.65143 -0.158134 -0.016441 -0.006313 6.28898 9.79333 18.48513 -0.030710 -0.010457 -0.040251 6.68006 23.19487 13.81869 -0.022393 0.037415 -0.030740 0.49591 2.36405 11.62680 -0.109749 -0.022808 0.008420 -0.30894 12.12945 15.09909 -0.013009 -0.033598 0.014364 5.18896 23.52927 13.51267 -0.030957 -0.017063 -0.034488 1.63445 1.41121 12.21461 -0.045528 -0.090593 0.080988 1.21478 12.48783 14.88750 -0.020492 0.021421 -0.003044 0.00130 21.16004 11.81807 -0.003667 0.001961 0.028592 7.66278 4.35146 13.82699 0.018017 0.001025 -0.003058 -0.45244 13.87630 21.31333 0.047201 0.035015 -0.146637 6.50719 14.49147 16.75264 -0.008538 -0.030457 0.036873 0.25027 21.07445 13.35469 -0.023477 -0.007227 -0.009881 7.27075 4.30325 12.31903 0.016784 -0.015725 0.001809 -0.32635 15.32440 20.67318 -0.030987 -0.118520 -0.060179 6.13289 12.98728 17.00477 0.006060 0.057970 0.030779 1.46063 20.89861 8.95372 -0.038439 0.016853 0.039216 5.03054 17.42548 16.69631 -0.041393 0.053775 0.074784 2.64590 19.94521 8.59269 -0.002770 -0.019401 -0.035854 3.63694 18.11447 17.00370 0.040808 -0.032587 0.073170 6.73939 1.48985 13.92269 0.024025 0.018242 -0.014134 7.43854 0.17302 13.43488 -0.007182 -0.037657 0.142146 6.17115 6.39715 18.46370 -0.044497 0.031100 -0.063436 1.05499 8.80567 19.55203 -0.063503 0.033776 0.055636 5.84632 7.94259 18.52208 -0.013429 0.009314 0.045594 1.18510 7.27002 20.05477 0.109410 -0.029204 -0.109905 1.53761 2.24451 17.78857 0.090969 0.076274 -0.027240 0.75287 1.59540 16.56209 0.000681 0.017226 0.009934 3.74425 22.98409 18.43160 0.038330 0.014055 -0.033920 5.23442 22.52628 18.48513 -0.030710 -0.010457 -0.040251 -1.36350 24.86241 15.09909 -0.013009 -0.033598 0.014364 0.16023 25.22079 14.88750 -0.020492 0.021421 -0.003044 7.56175 1.75851 16.75264 -0.008538 -0.030457 0.036873 7.18745 0.25433 17.00477 0.006060 0.057970 0.030779 6.08509 4.69252 16.69631 -0.041393 0.053775 0.074784 4.69150 5.38151 17.00370 0.040808 -0.032587 0.073170 8.81967 8.00291 9.16210 0.007420 -0.038353 0.025151 4.69343 9.93558 10.28033 0.000308 0.004501 0.028166 5.75064 6.66743 14.16038 0.006373 0.005698 -0.047869 1.86757 18.98753 11.28625 0.035691 -0.016373 -0.023174 5.72997 2.70683 18.90312 0.037190 -0.015640 -0.012518 7.76511 20.73587 9.16210 0.007420 -0.038353 0.025151 -0.92775 17.38989 16.66705 0.069254 0.015657 -0.022583 3.63887 22.66853 10.28033 0.000308 0.004501 0.028166 2.69822 15.68286 15.29445 -0.006857 -0.010405 0.007200 4.69608 19.40038 14.16038 0.006373 0.005698 -0.047869 2.92213 6.25458 11.28625 0.035691 -0.016373 -0.023174 4.67541 15.43979 18.90312 0.037190 -0.015640 -0.012518 1.71710 12.74453 18.96874 0.041771 -0.022307 0.031285 0.12681 4.65694 16.66705 0.069254 0.015657 -0.022583 3.75278 2.94991 15.29445 -0.006857 -0.010405 0.007200 2.77166 0.01158 18.96874 0.041771 -0.022307 0.031285 1.59227 9.64604 10.29862 -0.022985 0.021957 0.010417 7.67025 10.44074 11.15669 -0.026179 -0.035811 -0.028808 2.98339 5.99099 15.56743 0.044290 -0.008101 -0.002531 4.72716 19.70048 9.72107 -0.020813 0.020845 0.012807 2.80711 3.59879 18.30852 -0.040890 0.021770 0.007931 0.53771 22.37900 10.29862 -0.022985 0.021957 0.010417 5.91263 16.00677 15.44398 -0.016309 0.031097 -0.018006 6.61570 23.17370 11.15669 -0.026179 -0.035811 -0.028808 -0.28230 14.90644 14.54801 -0.005093 -0.009828 0.007813 1.92883 18.72395 15.56743 0.044290 -0.008101 -0.002531 5.78171 6.96753 9.72107 -0.020813 0.020845 0.012807 1.75255 16.33175 18.30852 -0.040890 0.021770 0.007931 4.33055 11.69419 20.02996 0.022737 0.019359 -0.003298 6.96719 3.27382 15.44398 -0.016309 0.031097 -0.018006 0.77226 2.17348 14.54801 -0.005093 -0.009828 0.007813 3.27599 24.42714 20.02996 0.022737 0.019359 -0.003298 ----------------------------------------------------------------------------------- total drift: 0.003491 -0.191977 0.506160 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.5629965137 eV energy without entropy= -1370.5629965137 energy(sigma->0) = -1370.56299651 d Force = 0.3304337E-01[ 0.263E-01, 0.398E-01] d Energy = 0.3321942E-01-0.176E-03 d Force =-0.1044086E+02[-0.104E+02,-0.105E+02] d Ewald =-0.1044086E+02 0.183E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.033219 1 .order -0.033043 -0.039762 -0.026324 (g-gl).g = 0.152E+00 g.g = 0.146E+00 gl.gl = 0.137E+00 g(Force) = 0.146E+00 g(Stress)= 0.000E+00 ortho = 0.951E-02 gamma = 1.10735 trial = 0.25402 opt step = 0.75162 (harmonic = 0.75162) maximal distance =0.02387444 next E = -1370.588604 (d E = -0.05883) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1108964E-01 (-0.1842561E+01) number of electron 1119.9999885 magnetization augmentation part 70.0623528 magnetization free energy = -0.134978834556E+04 energy without entropy= -0.134978834556E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3778451E-01 (-0.4303279E-01) number of electron 1119.9999885 magnetization augmentation part 70.0696589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9934 0.9934 free energy = -0.134982613007E+04 energy without entropy= -0.134982613007E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.2729172E-02 (-0.1131682E-02) number of electron 1119.9999885 magnetization augmentation part 70.0642212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4485 1.0461 1.8509 free energy = -0.134982340090E+04 energy without entropy= -0.134982340090E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.8123942E-03 (-0.7301122E-03) number of electron 1119.9999885 magnetization augmentation part 70.0602722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 2.1783 0.9411 0.9411 free energy = -0.134982258850E+04 energy without entropy= -0.134982258850E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4824695E-04 (-0.1324516E-03) number of electron 1119.9999885 magnetization augmentation part 70.0610928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 2.4800 1.0453 1.0453 0.8420 free energy = -0.134982254026E+04 energy without entropy= -0.134982254026E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.8027331E-05 (-0.4536227E-04) number of electron 1119.9999885 magnetization augmentation part 70.0610928 magnetization free energy = -0.134982254828E+04 energy without entropy= -0.134982254828E+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 -43.3729 2 -42.8079 3 -43.3729 4 -42.8175 5 -42.9245 6 -42.8748 7 -42.9089 8 -42.8079 9 -42.6123 10 -42.8175 11 -42.9245 12 -42.9515 13 -42.8748 14 -42.9089 15 -42.6123 16 -42.9515 17 -98.1474 18 -98.9119 19 -98.6852 20 -97.9458 21 -98.1474 22 -98.5874 23 -98.8332 24 -98.9119 25 -98.6852 26 -97.9458 27 -98.7684 28 -98.5874 29 -98.8332 30 -98.6391 31 -98.7684 32 -98.6391 33 -77.7416 34 -77.9367 35 -77.9477 36 -77.2946 37 -78.8730 38 -77.7416 39 -78.1626 40 -78.5033 41 -78.4219 42 -78.3414 43 -77.5292 44 -78.4239 45 -78.3355 46 -77.2022 47 -78.5713 48 -78.0477 49 -77.7876 50 -77.9367 51 -78.2718 52 -78.4244 53 -77.9477 54 -78.2712 55 -78.5709 56 -78.4531 57 -78.2375 58 -77.7154 59 -77.2946 60 -77.8951 61 -78.1250 62 -78.9550 63 -78.7407 64 -78.8358 65 -78.8491 66 -78.6445 67 -78.4187 68 -77.9306 69 -78.8730 70 -79.1713 71 -79.4511 72 -78.6512 73 -78.7460 74 -78.9812 75 -77.6712 76 -78.1626 77 -78.5033 78 -78.1891 79 -78.4219 80 -78.3414 81 -77.5292 82 -78.2667 83 -78.4239 84 -78.3355 85 -77.2022 86 -78.3473 87 -78.5713 88 -78.0477 89 -77.7876 90 -78.4179 91 -78.2718 92 -78.4244 93 -78.3484 94 -78.2712 95 -78.5709 96 -78.3355 97 -78.4531 98 -78.2375 99 -77.7154 100 -78.2711 101 -77.8951 102 -78.1250 103 -77.9578 104 -78.9550 105 -78.9852 106 -78.5453 107 -78.5970 108 -78.7407 109 -78.8358 110 -78.8491 111 -78.6307 112 -78.6445 113 -78.4187 114 -77.9306 115 -78.7842 116 -79.1713 117 -79.4511 118 -79.3752 119 -78.6512 120 -78.7460 121 -78.9812 122 -78.6386 123 -77.6712 124 -78.5855 125 -78.1891 126 -78.2667 127 -78.3473 128 -78.4179 129 -78.3484 130 -78.3355 131 -78.2711 132 -77.9578 133 -78.9852 134 -78.5453 135 -78.5970 136 -78.6307 137 -78.7842 138 -79.3752 139 -78.6386 140 -78.5855 141 -42.6276 142 -42.2703 143 -42.2431 144 -42.5338 145 -42.0323 146 -42.1087 147 -41.4291 148 -41.8128 149 -42.2606 150 -42.9799 151 -41.9341 152 -41.9633 153 -41.6788 154 -42.4201 155 -41.7673 156 -41.3389 157 -42.6276 158 -42.8196 159 -43.0222 160 -42.2703 161 -42.5385 162 -42.8237 163 -41.7291 164 -42.2133 165 -43.1174 166 -42.1328 167 -42.1105 168 -41.6057 169 -41.4465 170 -41.6132 171 -42.2431 172 -42.5584 173 -42.5338 174 -42.7855 175 -41.7234 176 -42.6504 177 -42.1383 178 -41.0741 179 -42.0323 180 -42.1087 181 -41.4291 182 -41.7565 183 -41.8128 184 -42.2606 185 -42.9799 186 -42.1613 187 -41.9341 188 -41.9633 189 -41.6788 190 -41.8725 191 -42.4201 192 -41.7673 193 -41.3389 194 -42.1532 195 -42.8196 196 -43.0222 197 -43.0651 198 -42.5385 199 -42.8237 200 -42.7388 201 -41.7291 202 -42.2133 203 -43.1174 204 -42.1749 205 -42.1328 206 -42.1105 207 -41.6057 208 -42.0143 209 -41.4465 210 -42.1521 211 -41.6132 212 -42.1723 213 -42.5584 214 -42.7855 215 -41.7234 216 -42.6504 217 -42.1383 218 -41.0741 219 -41.7565 220 -42.1613 221 -41.8725 222 -42.1532 223 -43.0651 224 -42.7388 225 -42.1749 226 -42.0143 227 -42.1521 228 -42.1723 229 -39.3575 230 -38.6254 231 -38.8475 232 -38.6466 233 -38.7770 234 -39.3575 235 -39.0156 236 -38.6254 237 -38.7761 238 -38.8475 239 -38.6466 240 -38.7770 241 -38.7572 242 -39.0156 243 -38.7761 244 -38.7572 245 -96.6024 246 -96.4319 247 -97.0694 248 -96.9071 249 -96.5993 250 -96.6024 251 -97.4600 252 -96.4319 253 -97.0197 254 -97.0694 255 -96.9071 256 -96.5993 257 -96.1808 258 -97.4600 259 -97.0197 260 -96.1808 E-fermi : -3.4179 XC(G=0): -4.2070 alpha+bet : -3.4415 Fermi energy: -3.4178813824 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0597 2.00000 2 -32.0597 2.00000 3 -31.7344 2.00000 4 -31.7344 2.00000 5 -31.5760 2.00000 6 -31.5760 2.00000 7 -31.5116 2.00000 8 -31.5116 2.00000 9 -31.4989 2.00000 10 -31.4989 2.00000 11 -31.4876 2.00000 12 -31.4876 2.00000 13 -31.3733 2.00000 14 -31.3733 2.00000 15 -31.3487 2.00000 16 -31.3487 2.00000 17 -27.3096 2.00000 18 -27.3096 2.00000 19 -27.2257 2.00000 20 -27.2257 2.00000 21 -27.1419 2.00000 22 -27.1419 2.00000 23 -27.0275 2.00000 24 -27.0275 2.00000 25 -26.9790 2.00000 26 -26.9790 2.00000 27 -26.9050 2.00000 28 -26.9050 2.00000 29 -26.4422 2.00000 30 -26.4422 2.00000 31 -26.3382 2.00000 32 -26.3382 2.00000 33 -24.0930 2.00000 34 -24.0930 2.00000 35 -24.0601 2.00000 36 -24.0601 2.00000 37 -23.8860 2.00000 38 -23.8860 2.00000 39 -23.6639 2.00000 40 -23.6637 2.00000 41 -23.6327 2.00000 42 -23.6313 2.00000 43 -23.5814 2.00000 44 -23.5800 2.00000 45 -23.5626 2.00000 46 -23.5595 2.00000 47 -23.5520 2.00000 48 -23.5487 2.00000 49 -23.5171 2.00000 50 -23.5169 2.00000 51 -23.4343 2.00000 52 -23.4330 2.00000 53 -23.4281 2.00000 54 -23.4273 2.00000 55 -23.4142 2.00000 56 -23.4133 2.00000 57 -23.3592 2.00000 58 -23.3592 2.00000 59 -23.3361 2.00000 60 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0.047781 -0.031842 2.52511 5.63763 19.51848 0.040114 -0.059780 0.045445 1.41441 8.07662 17.34901 -0.038071 -0.036067 -0.035418 6.41653 17.37764 8.40355 -0.064694 -0.064500 -0.000886 1.54738 5.32815 20.65012 -0.181550 -0.062574 0.027092 8.64453 0.24688 10.55396 0.009865 -0.026588 -0.014579 7.73392 10.46371 13.81633 0.049069 -0.000341 -0.064544 -0.56129 15.09326 11.61984 -0.214833 0.058581 -0.020781 7.10715 0.31771 10.84612 -0.112274 -0.122639 0.029820 6.24186 10.79393 13.51152 0.007100 -0.005762 -0.004385 0.56036 14.13500 12.21213 -0.049576 -0.008342 -0.105166 1.05305 8.42767 11.81725 -0.001508 -0.005526 0.037404 6.61094 17.08226 13.82772 0.016243 0.009012 -0.016707 0.60050 1.14696 21.31071 0.000031 -0.082505 0.018120 1.30500 8.34434 13.35381 -0.035685 -0.021281 -0.020735 6.22010 17.03442 12.31909 0.015329 -0.014638 0.006360 0.73279 2.58979 20.67311 -0.031923 -0.157619 -0.104462 2.50998 8.16436 8.95767 -0.021279 0.032736 0.043687 3.69562 7.21036 8.58629 -0.049331 -0.000296 -0.024057 0.58803 24.36040 11.47684 0.012242 -0.089222 -0.083937 5.68662 14.22509 13.92001 0.014122 0.002306 -0.032399 0.24591 24.37057 12.99564 -0.039753 0.010262 0.015989 6.38276 12.90125 13.45069 -0.003667 -0.056290 0.139984 5.11093 19.13424 18.45954 -0.031486 -0.007123 -0.068311 0.00081 21.53483 19.55294 -0.055135 0.026004 0.058536 4.78823 20.67783 18.52219 -0.013097 0.027815 0.045461 0.13399 19.99694 20.04869 0.128138 -0.044400 -0.084505 5.92190 19.99147 11.35272 0.012387 -0.031689 -0.025618 1.72487 5.39804 14.09922 0.003895 0.001702 -0.033501 5.78795 12.92910 20.34360 0.010519 -0.062513 -0.001743 0.48418 14.97809 17.78568 0.112528 0.109546 -0.007261 6.67338 21.27099 11.88538 0.003024 -0.064100 0.004526 0.91177 4.10891 13.65789 0.020649 0.011446 0.005993 6.46671 14.08622 21.24865 -0.053368 0.014336 -0.056803 -0.30217 14.32735 16.56405 -0.013545 0.024610 -0.076437 1.60101 20.57302 16.45549 0.004092 0.001922 0.010314 6.07210 4.88057 9.03060 -0.033244 0.047781 -0.031842 1.47055 18.37059 19.51848 0.040114 -0.059780 0.045445 4.80037 10.25463 18.42913 0.028194 0.014157 -0.032513 0.35985 20.80958 17.34901 -0.038071 -0.036067 -0.035418 7.47108 4.64469 8.40355 -0.064694 -0.064500 -0.000886 0.49282 18.06110 20.65012 -0.181550 -0.062574 0.027092 6.28865 9.79272 18.48368 -0.038418 -0.002465 -0.057846 6.67937 23.19666 13.81633 0.049069 -0.000341 -0.064544 0.49327 2.36031 11.61984 -0.214833 0.058581 -0.020781 -0.31014 12.12432 15.09618 -0.049933 -0.013495 0.030232 5.18730 23.52688 13.51152 0.007100 -0.005762 -0.004385 1.61492 1.40205 12.21213 -0.049576 -0.008342 -0.105166 1.21304 12.48968 14.88949 -0.049784 -0.002972 0.000200 -0.00151 21.16062 11.81725 -0.001508 -0.005526 0.037404 7.66550 4.34930 13.82772 0.016243 0.009012 -0.016707 -0.45406 13.87992 21.31071 0.000031 -0.082505 0.018120 6.50503 14.48744 16.75201 0.022969 0.081163 0.025188 0.25045 21.07729 13.35381 -0.035685 -0.021281 -0.020735 7.27466 4.30147 12.31909 0.015329 -0.014638 0.006360 -0.32176 15.32274 20.67311 -0.031923 -0.157619 -0.104462 6.13329 12.99469 17.00311 -0.002809 -0.030463 0.064977 1.45542 20.89731 8.95767 -0.021279 0.032736 0.043687 5.03192 17.42731 16.70053 -0.070161 0.086957 0.119700 2.64106 19.94332 8.58629 -0.049331 -0.000296 -0.024057 3.63735 18.11537 17.00682 0.051262 -0.035107 0.082527 6.74118 1.49213 13.92001 0.014122 0.002306 -0.032399 7.43732 0.16829 13.45069 -0.003667 -0.056290 0.139984 6.16549 6.40128 18.45954 -0.031486 -0.007123 -0.068311 1.05537 8.80187 19.55294 -0.055135 0.026004 0.058536 5.84279 7.94488 18.52219 -0.013097 0.027815 0.045461 1.18855 7.26399 20.04869 0.128138 -0.044400 -0.084505 1.53874 2.24513 17.78568 0.112528 0.109546 -0.007261 0.75239 1.59439 16.56405 -0.013545 0.024610 -0.076437 3.74581 22.98759 18.42913 0.028194 0.014157 -0.032513 5.23409 22.52567 18.48368 -0.038418 -0.002465 -0.057846 -1.36469 24.85728 15.09618 -0.049933 -0.013495 0.030232 0.15848 25.22263 14.88949 -0.049784 -0.002972 0.000200 7.55958 1.75448 16.75201 0.022969 0.081163 0.025188 7.18784 0.26174 17.00311 -0.002809 -0.030463 0.064977 6.08648 4.69435 16.70053 -0.070161 0.086957 0.119700 4.69191 5.38242 17.00682 0.051262 -0.035107 0.082527 8.82246 8.00300 9.15998 0.005778 -0.031556 0.032451 4.69358 9.93499 10.28277 0.000722 0.002180 0.025502 5.75305 6.66865 14.15376 0.000912 -0.000851 -0.038324 1.86752 18.98587 11.28364 0.032005 -0.014468 -0.011735 5.73192 2.71090 18.90083 0.027373 -0.019539 -0.004231 7.76790 20.73596 9.15998 0.005778 -0.031556 0.032451 -0.92574 17.38995 16.66115 0.058802 0.020411 -0.005026 3.63902 22.66795 10.28277 0.000722 0.002180 0.025502 2.69786 15.68372 15.29354 -0.002005 -0.003754 0.008522 4.69849 19.40160 14.15376 0.000912 -0.000851 -0.038324 2.92208 6.25291 11.28364 0.032005 -0.014468 -0.011735 4.67736 15.44385 18.90083 0.027373 -0.019539 -0.004231 1.71786 12.74232 18.96972 0.041094 -0.015680 0.032663 0.12882 4.65700 16.66115 0.058802 0.020411 -0.005026 3.75242 2.95076 15.29354 -0.002005 -0.003754 0.008522 2.77242 0.00937 18.96972 0.041094 -0.015680 0.032663 1.59270 9.64583 10.29807 -0.026008 0.023909 0.012255 7.66982 10.43798 11.15427 -0.022313 -0.037078 -0.029010 2.98837 5.99372 15.56663 0.041647 -0.010223 -0.001267 4.72606 19.69901 9.72191 -0.014347 0.020361 0.006106 2.80501 3.60113 18.30773 -0.034891 0.020856 0.006762 0.53814 22.37878 10.29807 -0.026008 0.023909 0.012255 5.91066 16.01009 15.44353 -0.014669 0.025550 -0.009411 6.61526 23.17093 11.15427 -0.022313 -0.037078 -0.029010 -0.27980 14.90495 14.54960 -0.006722 -0.009078 -0.014737 1.93382 18.72668 15.56663 0.041647 -0.010223 -0.001267 5.78062 6.96605 9.72191 -0.014347 0.020361 0.006106 1.75045 16.33408 18.30773 -0.034891 0.020856 0.006762 4.33200 11.69467 20.03253 0.017468 0.012537 -0.009824 6.96522 3.27713 15.44353 -0.014669 0.025550 -0.009411 0.77476 2.17200 14.54960 -0.006722 -0.009078 -0.014737 3.27744 24.42762 20.03253 0.017468 0.012537 -0.009824 ----------------------------------------------------------------------------------- total drift: 0.113789 -0.188845 0.354262 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.5872041608 eV energy without entropy= -1370.5872041608 energy(sigma->0) = -1370.58720416 d Force = 0.2410476E-01[-0.336E-02, 0.516E-01] d Energy = 0.2420765E-01-0.103E-03 d Force =-0.2012860E+02[-0.199E+02,-0.203E+02] d Ewald =-0.2012861E+02 0.869E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1604954E-01 (-0.4327125E+00) number of electron 1119.9999897 magnetization augmentation part 70.0605225 magnetization free energy = -0.134983858980E+04 energy without entropy= -0.134983858980E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8998023E-02 (-0.9894859E-02) number of electron 1119.9999897 magnetization augmentation part 70.0621969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 0.9613 free energy = -0.134984758782E+04 energy without entropy= -0.134984758782E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.4326061E-03 (-0.2284961E-03) number of electron 1119.9999897 magnetization augmentation part 70.0614615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3971 1.0693 1.7249 free energy = -0.134984715522E+04 energy without entropy= -0.134984715522E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8888822E-04 (-0.1324175E-03) number of electron 1119.9999897 magnetization augmentation part 70.0608551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 2.0325 0.9814 0.9814 free energy = -0.134984706633E+04 energy without entropy= -0.134984706633E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1960530E-04 (-0.2257786E-04) number of electron 1119.9999897 magnetization augmentation part 70.0608551 magnetization free energy = -0.134984708593E+04 energy without entropy= -0.134984708593E+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 -43.3799 2 -42.8117 3 -43.3799 4 -42.8224 5 -42.9284 6 -42.8774 7 -42.9100 8 -42.8117 9 -42.6085 10 -42.8224 11 -42.9284 12 -42.9531 13 -42.8774 14 -42.9100 15 -42.6085 16 -42.9531 17 -98.1456 18 -98.9121 19 -98.6875 20 -97.9426 21 -98.1456 22 -98.5905 23 -98.8347 24 -98.9121 25 -98.6875 26 -97.9426 27 -98.7715 28 -98.5905 29 -98.8347 30 -98.6401 31 -98.7715 32 -98.6401 33 -77.7450 34 -77.9317 35 -77.9468 36 -77.2925 37 -78.8657 38 -77.7450 39 -78.1632 40 -78.5093 41 -78.4250 42 -78.3535 43 -77.5230 44 -78.4261 45 -78.3521 46 -77.1914 47 -78.5658 48 -78.0245 49 -77.7886 50 -77.9317 51 -78.2769 52 -78.4235 53 -77.9468 54 -78.2752 55 -78.5656 56 -78.4560 57 -78.2476 58 -77.7076 59 -77.2925 60 -77.8992 61 -78.1331 62 -78.9619 63 -78.7454 64 -78.8449 65 -78.8408 66 -78.6387 67 -78.4219 68 -77.9188 69 -78.8657 70 -79.1794 71 -79.4605 72 -78.6579 73 -78.7489 74 -78.9830 75 -77.6736 76 -78.1632 77 -78.5093 78 -78.1930 79 -78.4250 80 -78.3535 81 -77.5230 82 -78.2686 83 -78.4261 84 -78.3521 85 -77.1914 86 -78.3542 87 -78.5658 88 -78.0245 89 -77.7886 90 -78.4208 91 -78.2769 92 -78.4235 93 -78.3528 94 -78.2752 95 -78.5656 96 -78.3405 97 -78.4560 98 -78.2476 99 -77.7076 100 -78.2747 101 -77.8992 102 -78.1331 103 -77.9520 104 -78.9619 105 -78.9819 106 -78.5500 107 -78.5815 108 -78.7454 109 -78.8449 110 -78.8408 111 -78.6258 112 -78.6387 113 -78.4219 114 -77.9188 115 -78.7831 116 -79.1794 117 -79.4605 118 -79.3810 119 -78.6579 120 -78.7489 121 -78.9830 122 -78.6446 123 -77.6736 124 -78.5901 125 -78.1930 126 -78.2686 127 -78.3542 128 -78.4208 129 -78.3528 130 -78.3405 131 -78.2747 132 -77.9520 133 -78.9819 134 -78.5500 135 -78.5815 136 -78.6258 137 -78.7831 138 -79.3810 139 -78.6446 140 -78.5901 141 -42.6095 142 -42.2334 143 -42.2340 144 -42.5398 145 -42.0248 146 -42.1208 147 -41.4177 148 -41.8315 149 -42.2701 150 -42.9745 151 -41.9277 152 -41.9629 153 -41.6639 154 -42.4072 155 -41.7757 156 -41.3063 157 -42.6095 158 -42.8235 159 -43.0038 160 -42.2334 161 -42.5421 162 -42.8289 163 -41.7426 164 -42.2128 165 -43.1235 166 -42.1425 167 -42.1155 168 -41.6329 169 -41.4375 170 -41.6197 171 -42.2340 172 -42.5562 173 -42.5398 174 -42.7767 175 -41.7304 176 -42.6387 177 -42.1421 178 -41.0569 179 -42.0248 180 -42.1208 181 -41.4177 182 -41.7329 183 -41.8315 184 -42.2701 185 -42.9745 186 -42.1580 187 -41.9277 188 -41.9629 189 -41.6639 190 -41.8811 191 -42.4072 192 -41.7757 193 -41.3063 194 -42.1582 195 -42.8235 196 -43.0038 197 -43.0687 198 -42.5421 199 -42.8288 200 -42.7482 201 -41.7426 202 -42.2128 203 -43.1235 204 -42.1895 205 -42.1425 206 -42.1155 207 -41.6329 208 -42.0253 209 -41.4375 210 -42.1734 211 -41.6197 212 -42.1885 213 -42.5562 214 -42.7767 215 -41.7304 216 -42.6387 217 -42.1421 218 -41.0569 219 -41.7329 220 -42.1580 221 -41.8811 222 -42.1582 223 -43.0687 224 -42.7482 225 -42.1895 226 -42.0253 227 -42.1734 228 -42.1885 229 -39.3590 230 -38.6240 231 -38.8484 232 -38.6507 233 -38.7714 234 -39.3590 235 -39.0198 236 -38.6240 237 -38.7767 238 -38.8484 239 -38.6507 240 -38.7714 241 -38.7583 242 -39.0198 243 -38.7767 244 -38.7583 245 -96.6057 246 -96.4322 247 -97.0679 248 -96.9106 249 -96.6010 250 -96.6057 251 -97.4579 252 -96.4322 253 -97.0249 254 -97.0679 255 -96.9106 256 -96.6010 257 -96.1773 258 -97.4579 259 -97.0249 260 -96.1773 E-fermi : -3.4214 XC(G=0): -4.2073 alpha+bet : -3.4415 Fermi energy: -3.4214058562 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0612 2.00000 2 -32.0612 2.00000 3 -31.7383 2.00000 4 -31.7383 2.00000 5 -31.5770 2.00000 6 -31.5770 2.00000 7 -31.5120 2.00000 8 -31.5120 2.00000 9 -31.4945 2.00000 10 -31.4945 2.00000 11 -31.4878 2.00000 12 -31.4878 2.00000 13 -31.3774 2.00000 14 -31.3774 2.00000 15 -31.3474 2.00000 16 -31.3474 2.00000 17 -27.3088 2.00000 18 -27.3088 2.00000 19 -27.2290 2.00000 20 -27.2290 2.00000 21 -27.1485 2.00000 22 -27.1485 2.00000 23 -27.0319 2.00000 24 -27.0319 2.00000 25 -26.9849 2.00000 26 -26.9849 2.00000 27 -26.9091 2.00000 28 -26.9091 2.00000 29 -26.4414 2.00000 30 -26.4414 2.00000 31 -26.3240 2.00000 32 -26.3240 2.00000 33 -24.0972 2.00000 34 -24.0971 2.00000 35 -24.0646 2.00000 36 -24.0645 2.00000 37 -23.8911 2.00000 38 -23.8910 2.00000 39 -23.6580 2.00000 40 -23.6578 2.00000 41 -23.6447 2.00000 42 -23.6435 2.00000 43 -23.5880 2.00000 44 -23.5867 2.00000 45 -23.5651 2.00000 46 -23.5618 2.00000 47 -23.5554 2.00000 48 -23.5521 2.00000 49 -23.5002 2.00000 50 -23.5001 2.00000 51 -23.4376 2.00000 52 -23.4364 2.00000 53 -23.4331 2.00000 54 -23.4324 2.00000 55 -23.4126 2.00000 56 -23.4118 2.00000 57 -23.3559 2.00000 58 -23.3558 2.00000 59 -23.3437 2.00000 60 -23.3435 2.00000 61 -23.3250 2.00000 62 -23.3246 2.00000 63 -23.2526 2.00000 64 -23.2522 2.00000 65 -23.2477 2.00000 66 -23.2476 2.00000 67 -23.2236 2.00000 68 -23.2234 2.00000 69 -23.1980 2.00000 70 -23.1980 2.00000 71 -23.1114 2.00000 72 -23.1111 2.00000 73 -23.0718 2.00000 74 -23.0718 2.00000 75 -23.0588 2.00000 76 -23.0587 2.00000 77 -23.0424 2.00000 78 -23.0422 2.00000 79 -22.9904 2.00000 80 -22.9903 2.00000 81 -22.9834 2.00000 82 -22.9828 2.00000 83 -22.9474 2.00000 84 -22.9469 2.00000 85 -22.9424 2.00000 86 -22.9424 2.00000 87 -22.9056 2.00000 88 -22.9055 2.00000 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6.24113 10.79273 13.51094 0.011261 -0.002666 -0.003476 0.55057 14.13054 12.21003 -0.020578 -0.017160 -0.113108 1.05169 8.42790 11.81719 0.004598 0.011859 0.017305 6.61238 17.08131 13.82793 0.015180 0.010260 -0.019372 0.59973 1.14797 21.30961 -0.006720 -0.096575 0.040594 1.30478 8.34552 13.35321 -0.031106 -0.013859 -0.009651 6.22212 17.03344 12.31918 0.008983 -0.022072 -0.000296 0.73471 2.58762 20.67216 -0.040286 -0.071749 -0.093634 2.50730 8.16402 8.95995 -0.005097 -0.001889 0.030910 3.69287 7.20945 8.58301 -0.047299 0.006618 -0.021743 0.58637 24.36223 11.47820 0.023943 -0.053094 -0.039921 5.68760 14.22620 13.91843 0.010572 0.004374 -0.034067 0.24932 24.36762 12.99787 -0.038774 0.015975 0.020244 6.38214 12.89849 13.45949 -0.017689 -0.055588 0.136008 5.10794 19.13615 18.45695 -0.031029 -0.036182 -0.077225 0.00051 21.53324 19.55389 -0.047815 0.025633 0.057894 4.78643 20.67917 18.52264 -0.010143 0.027382 0.045816 0.13676 19.99366 20.04504 0.137431 -0.053477 -0.072781 5.92312 19.98863 11.35103 0.032636 -0.017746 -0.000646 1.72573 5.39974 14.09926 0.018801 0.005222 -0.017218 5.78924 12.92824 20.34157 0.012436 -0.050269 0.006653 0.48570 14.97934 17.78423 0.075485 0.065574 -0.009162 6.67343 21.26845 11.88408 0.005410 -0.018188 0.000383 0.91392 4.10956 13.65805 0.019134 0.008003 0.009217 6.46307 14.08901 21.24674 -0.054261 0.017980 -0.046566 -0.30252 14.32708 16.56432 -0.016257 0.017868 -0.071454 1.60096 20.57254 16.45774 0.005718 0.008028 0.012997 6.07147 4.88206 9.02800 -0.021234 0.036044 -0.034069 1.47084 18.36700 19.52326 0.038199 -0.047503 0.052751 4.80136 10.25643 18.42766 0.004794 0.029919 -0.015938 0.35774 20.80814 17.34789 -0.029600 -0.028424 -0.034917 7.47141 4.64428 8.40318 -0.030518 -0.040961 -0.008126 0.48537 18.06315 20.64973 -0.142573 -0.025044 0.016141 6.28816 9.79240 18.48248 -0.019934 0.004214 -0.046832 6.67946 23.19752 13.81463 0.039751 0.004225 -0.060945 0.49012 2.35903 11.61633 -0.137360 0.019612 -0.065120 -0.31115 12.12175 15.09505 -0.040392 -0.014916 0.030709 5.18658 23.52569 13.51094 0.011261 -0.002666 -0.003476 1.60513 1.39759 12.21003 -0.020578 -0.017160 -0.113108 1.21177 12.49054 14.89045 -0.048020 0.002801 0.001826 -0.00287 21.16085 11.81719 0.004598 0.011859 0.017305 7.66694 4.34835 13.82793 0.015180 0.010260 -0.019372 -0.45483 13.88093 21.30961 -0.006720 -0.096575 0.040594 6.50419 14.48622 16.75192 0.034078 0.125979 0.017127 0.25022 21.07847 13.35321 -0.031106 -0.013859 -0.009651 7.27667 4.30049 12.31918 0.008983 -0.022072 -0.000296 -0.31985 15.32057 20.67216 -0.040286 -0.071749 -0.093634 6.13345 12.99797 17.00289 -0.012517 -0.071941 0.072725 1.45275 20.89697 8.95995 -0.005097 -0.001889 0.030910 5.03197 17.42894 16.70360 -0.043886 0.056549 0.074295 2.63831 19.94241 8.58301 -0.047299 0.006618 -0.021743 3.63800 18.11550 17.00904 0.007286 -0.030062 0.059637 6.74216 1.49325 13.91843 0.010572 0.004374 -0.034067 7.43670 0.16553 13.45949 -0.017689 -0.055588 0.136008 6.16250 6.40320 18.45695 -0.031029 -0.036182 -0.077225 1.05507 8.80028 19.55389 -0.047815 0.025633 0.057894 5.84099 7.94621 18.52264 -0.010143 0.027382 0.045816 1.19132 7.26071 20.04504 0.137431 -0.053477 -0.072781 1.54026 2.24639 17.78423 0.075485 0.065574 -0.009162 0.75203 1.59413 16.56432 -0.016257 0.017868 -0.071454 3.74680 22.98938 18.42766 0.004794 0.029919 -0.015938 5.23360 22.52536 18.48248 -0.019934 0.004214 -0.046832 -1.36571 24.85470 15.09505 -0.040392 -0.014916 0.030709 0.15721 25.22349 14.89045 -0.048020 0.002801 0.001826 7.55875 1.75326 16.75192 0.034078 0.125979 0.017127 7.18801 0.26502 17.00289 -0.012517 -0.071941 0.072725 6.08652 4.69599 16.70360 -0.043886 0.056549 0.074295 4.69256 5.38254 17.00904 0.007286 -0.030062 0.059637 8.82385 8.00277 9.15925 0.002987 -0.036983 0.030194 4.69365 9.93473 10.28416 -0.001688 0.001792 0.024092 5.75421 6.66922 14.15025 0.000801 -0.001539 -0.028093 1.86777 18.98494 11.28230 0.033058 -0.006890 -0.005742 5.73310 2.71267 18.89970 0.025734 -0.020771 -0.001389 7.76929 20.73573 9.15925 0.002987 -0.036983 0.030194 -0.92427 17.39016 16.65828 0.053218 0.021599 0.005081 3.63910 22.66769 10.28416 -0.001688 0.001792 0.024092 2.69767 15.68410 15.29318 -0.000362 -0.005425 0.009470 4.69966 19.40218 14.15025 0.000801 -0.001539 -0.028093 2.92233 6.25199 11.28230 0.033058 -0.006890 -0.005742 4.67854 15.44563 18.89970 0.025734 -0.020771 -0.001389 1.71859 12.74112 18.97048 0.040644 -0.014286 0.032518 0.13029 4.65721 16.65828 0.053218 0.021599 0.005081 3.75222 2.95114 15.29318 -0.000362 -0.005425 0.009470 2.77315 0.00817 18.97048 0.040644 -0.014286 0.032518 1.59267 9.64593 10.29792 -0.025872 0.026556 0.012062 7.66942 10.43633 11.15286 -0.020658 -0.033853 -0.028274 2.99113 5.99494 15.56623 0.038472 -0.010530 -0.001882 4.72541 19.69848 9.72237 -0.011353 0.019788 0.006069 2.80369 3.60243 18.30741 -0.034092 0.016953 0.004310 0.53811 22.37889 10.29792 -0.025872 0.026556 0.012062 5.90959 16.01190 15.44323 -0.012059 0.020829 -0.008906 6.61486 23.16928 11.15286 -0.020658 -0.033853 -0.028274 -0.27866 14.90416 14.55024 -0.008451 -0.008539 -0.024046 1.93657 18.72790 15.56623 0.038472 -0.010530 -0.001882 5.77996 6.96553 9.72237 -0.011353 0.019788 0.006069 1.74913 16.33538 18.30741 -0.034092 0.016953 0.004310 4.33284 11.69501 20.03368 0.016975 0.010244 -0.012399 6.96414 3.27894 15.44323 -0.012059 0.020829 -0.008906 0.77590 2.17121 14.55024 -0.008451 -0.008539 -0.024046 3.27828 24.42796 20.03368 0.016975 0.010244 -0.012399 ----------------------------------------------------------------------------------- total drift: 0.250570 -0.019700 0.417910 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.6128349702 eV energy without entropy= -1370.6128349702 energy(sigma->0) = -1370.61283497 d Force = 0.2534546E-01[ 0.209E-01, 0.298E-01] d Energy = 0.2563081E-01-0.285E-03 d Force =-0.1621044E+02[-0.162E+02,-0.163E+02] d Ewald =-0.1621045E+02 0.706E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025631 1 .order -0.025345 -0.029762 -0.020929 (g-gl).g = 0.192E+00 g.g = 0.173E+00 gl.gl = 0.146E+00 g(Force) = 0.173E+00 g(Stress)= 0.000E+00 ortho =-0.675E-02 gamma = 1.31228 trial = 0.18164 opt step = 0.61202 (harmonic = 0.61202) maximal distance =0.02964391 next E = -1370.637345 (d E = -0.05014) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2668878E-01 (-0.2422980E+01) number of electron 1119.9999926 magnetization augmentation part 70.0572715 magnetization free energy = -0.134982037754E+04 energy without entropy= -0.134982037754E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5040027E-01 (-0.5560294E-01) number of electron 1119.9999926 magnetization augmentation part 70.0628782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9552 0.9552 free energy = -0.134987077782E+04 energy without entropy= -0.134987077782E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.2654586E-02 (-0.1278000E-02) number of electron 1119.9999926 magnetization augmentation part 70.0594042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3937 1.0695 1.7179 free energy = -0.134986812323E+04 energy without entropy= -0.134986812323E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7463866E-03 (-0.7735364E-03) number of electron 1119.9999926 magnetization augmentation part 70.0571216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 2.0384 0.9794 0.9794 free energy = -0.134986737685E+04 energy without entropy= -0.134986737685E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.8430652E-06 (-0.1380792E-03) number of electron 1119.9999926 magnetization augmentation part 70.0572629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3519 2.4381 1.0727 1.0727 0.8240 free energy = -0.134986737769E+04 energy without entropy= -0.134986737769E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4140477E-04 (-0.3848293E-04) number of electron 1119.9999926 magnetization augmentation part 70.0572629 magnetization free energy = -0.134986741909E+04 energy without entropy= -0.134986741909E+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 -43.4002 2 -42.8246 3 -43.4002 4 -42.8365 5 -42.9360 6 -42.8876 7 -42.9131 8 -42.8246 9 -42.6021 10 -42.8365 11 -42.9360 12 -42.9591 13 -42.8876 14 -42.9131 15 -42.6021 16 -42.9591 17 -98.1425 18 -98.9163 19 -98.6924 20 -97.9356 21 -98.1425 22 -98.6007 23 -98.8422 24 -98.9163 25 -98.6924 26 -97.9356 27 -98.7817 28 -98.6007 29 -98.8422 30 -98.6447 31 -98.7817 32 -98.6447 33 -77.7474 34 -77.9186 35 -77.9502 36 -77.2897 37 -78.8504 38 -77.7474 39 -78.1711 40 -78.5328 41 -78.4409 42 -78.3839 43 -77.5134 44 -78.4335 45 -78.3902 46 -77.1589 47 -78.5498 48 -77.9636 49 -77.7963 50 -77.9186 51 -78.2928 52 -78.4250 53 -77.9502 54 -78.2839 55 -78.5542 56 -78.4642 57 -78.2694 58 -77.6991 59 -77.2897 60 -77.9090 61 -78.1518 62 -78.9796 63 -78.7607 64 -78.8669 65 -78.8244 66 -78.6288 67 -78.4217 68 -77.9013 69 -78.8504 70 -79.2004 71 -79.4879 72 -78.6743 73 -78.7592 74 -78.9924 75 -77.6802 76 -78.1711 77 -78.5328 78 -78.2020 79 -78.4409 80 -78.3839 81 -77.5134 82 -78.2754 83 -78.4335 84 -78.3902 85 -77.1589 86 -78.3754 87 -78.5498 88 -77.9636 89 -77.7963 90 -78.4274 91 -78.2928 92 -78.4250 93 -78.3571 94 -78.2839 95 -78.5542 96 -78.3588 97 -78.4642 98 -78.2694 99 -77.6991 100 -78.2844 101 -77.9090 102 -78.1518 103 -77.9416 104 -78.9796 105 -78.9722 106 -78.5584 107 -78.5427 108 -78.7607 109 -78.8669 110 -78.8244 111 -78.6149 112 -78.6288 113 -78.4217 114 -77.9013 115 -78.7856 116 -79.2004 117 -79.4879 118 -79.3944 119 -78.6743 120 -78.7592 121 -78.9924 122 -78.6658 123 -77.6802 124 -78.6081 125 -78.2020 126 -78.2754 127 -78.3754 128 -78.4274 129 -78.3571 130 -78.3588 131 -78.2844 132 -77.9416 133 -78.9722 134 -78.5584 135 -78.5427 136 -78.6149 137 -78.7856 138 -79.3944 139 -78.6658 140 -78.6081 141 -42.5684 142 -42.1472 143 -42.2155 144 -42.5522 145 -42.0080 146 -42.1536 147 -41.3936 148 -41.8793 149 -42.2976 150 -42.9651 151 -41.9163 152 -41.9539 153 -41.6348 154 -42.3777 155 -41.7875 156 -41.2316 157 -42.5684 158 -42.8343 159 -42.9630 160 -42.1472 161 -42.5521 162 -42.8450 163 -41.7780 164 -42.2149 165 -43.1435 166 -42.1696 167 -42.1313 168 -41.7056 169 -41.4147 170 -41.6349 171 -42.2155 172 -42.5512 173 -42.5522 174 -42.7497 175 -41.7486 176 -42.6141 177 -42.1512 178 -41.0168 179 -42.0080 180 -42.1536 181 -41.3936 182 -41.6792 183 -41.8793 184 -42.2976 185 -42.9651 186 -42.1511 187 -41.9163 188 -41.9539 189 -41.6348 190 -41.9049 191 -42.3777 192 -41.7875 193 -41.2316 194 -42.1735 195 -42.8343 196 -42.9630 197 -43.0771 198 -42.5521 199 -42.8450 200 -42.7711 201 -41.7780 202 -42.2149 203 -43.1435 204 -42.2263 205 -42.1696 206 -42.1313 207 -41.7056 208 -42.0543 209 -41.4147 210 -42.2292 211 -41.6349 212 -42.2315 213 -42.5512 214 -42.7497 215 -41.7486 216 -42.6141 217 -42.1512 218 -41.0168 219 -41.6792 220 -42.1511 221 -41.9049 222 -42.1735 223 -43.0771 224 -42.7711 225 -42.2263 226 -42.0543 227 -42.2292 228 -42.2315 229 -39.3575 230 -38.6205 231 -38.8550 232 -38.6650 233 -38.7595 234 -39.3575 235 -39.0329 236 -38.6205 237 -38.7804 238 -38.8550 239 -38.6650 240 -38.7595 241 -38.7640 242 -39.0329 243 -38.7804 244 -38.7640 245 -96.6136 246 -96.4329 247 -97.0684 248 -96.9169 249 -96.6074 250 -96.6136 251 -97.4550 252 -96.4329 253 -97.0386 254 -97.0684 255 -96.9169 256 -96.6074 257 -96.1723 258 -97.4550 259 -97.0386 260 -96.1723 E-fermi : -3.4268 XC(G=0): -4.2122 alpha+bet : -3.4415 Fermi energy: -3.4267782809 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0598 2.00000 2 -32.0598 2.00000 3 -31.7507 2.00000 4 -31.7507 2.00000 5 -31.5836 2.00000 6 -31.5836 2.00000 7 -31.5157 2.00000 8 -31.5157 2.00000 9 -31.4953 2.00000 10 -31.4953 2.00000 11 -31.4810 2.00000 12 -31.4810 2.00000 13 -31.3917 2.00000 14 -31.3917 2.00000 15 -31.3442 2.00000 16 -31.3442 2.00000 17 -27.3103 2.00000 18 -27.3102 2.00000 19 -27.2406 2.00000 20 -27.2406 2.00000 21 -27.1665 2.00000 22 -27.1665 2.00000 23 -27.0435 2.00000 24 -27.0435 2.00000 25 -26.9995 2.00000 26 -26.9995 2.00000 27 -26.9211 2.00000 28 -26.9211 2.00000 29 -26.4399 2.00000 30 -26.4399 2.00000 31 -26.2924 2.00000 32 -26.2924 2.00000 33 -24.1087 2.00000 34 -24.1086 2.00000 35 -24.0764 2.00000 36 -24.0764 2.00000 37 -23.9046 2.00000 38 -23.9046 2.00000 39 -23.6802 2.00000 40 -23.6793 2.00000 41 -23.6438 2.00000 42 -23.6435 2.00000 43 -23.6067 2.00000 44 -23.6057 2.00000 45 -23.5764 2.00000 46 -23.5741 2.00000 47 -23.5628 2.00000 48 -23.5606 2.00000 49 -23.4649 2.00000 50 -23.4647 2.00000 51 -23.4580 2.00000 52 -23.4571 2.00000 53 -23.4464 2.00000 54 -23.4456 2.00000 55 -23.4037 2.00000 56 -23.4033 2.00000 57 -23.3648 2.00000 58 -23.3647 2.00000 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9.02185 0.009772 0.008268 -0.038544 2.52609 5.62553 19.53458 0.031850 -0.015445 0.079058 1.40731 8.07178 17.34523 -0.006572 -0.008146 -0.033733 6.41763 17.37628 8.40232 0.052944 0.017041 -0.025492 1.52226 5.33503 20.64880 -0.044530 0.066502 -0.008497 8.64422 0.24436 10.55358 -0.121115 0.094513 -0.004566 7.73426 10.46660 13.81062 0.018690 0.017174 -0.051254 -0.57189 15.08895 11.60799 0.041448 -0.068750 -0.169417 7.10144 0.31819 10.85023 0.128624 0.082874 -0.045360 6.23941 10.78991 13.50954 0.024213 0.007036 0.000739 0.52737 14.11997 12.20503 0.043712 -0.030082 -0.142480 1.04847 8.42844 11.81704 0.019912 0.056232 -0.031528 6.61581 17.07904 13.82842 0.013848 0.013898 -0.023884 0.59789 1.15036 21.30702 -0.022598 -0.129367 0.095384 1.30423 8.34831 13.35179 -0.018337 0.006040 0.017715 6.22688 17.03112 12.31939 -0.004946 -0.038313 -0.015784 0.73925 2.58247 20.66990 -0.058091 0.142746 -0.064657 2.50096 8.16323 8.96534 0.034458 -0.084395 -0.000305 3.68635 7.20730 8.57523 -0.046227 0.024701 -0.014716 0.58243 24.36656 11.48141 0.053286 0.031411 0.063868 5.68992 14.22884 13.91471 0.003640 0.011198 -0.036363 0.25739 24.36064 13.00315 -0.032710 0.032235 0.028523 6.38069 12.89195 13.48033 -0.060928 -0.043368 0.123956 5.10087 19.14069 18.45081 -0.029386 -0.104029 -0.097871 -0.00020 21.52947 19.55614 -0.026943 0.029388 0.055843 4.78215 20.68234 18.52371 -0.004993 0.029754 0.045564 0.14333 19.98589 20.03638 0.160693 -0.071994 -0.043750 5.92601 19.98192 11.34701 0.081297 0.016667 0.059335 1.72778 5.40377 14.09937 0.055350 0.015449 0.022694 5.79229 12.92620 20.33675 0.018778 -0.018951 0.027835 0.48932 14.98232 17.78080 -0.009737 -0.034924 -0.011006 6.67355 21.26241 11.88101 0.012728 0.093043 -0.009340 0.91902 4.11111 13.65842 0.017595 0.000824 0.018205 6.45443 14.09561 21.24221 -0.056496 0.027071 -0.025555 -0.30336 14.32645 16.56497 -0.021579 0.003595 -0.059709 1.60085 20.57139 16.46307 0.010221 0.024114 0.021249 6.06997 4.88560 9.02185 0.009772 0.008268 -0.038544 1.47153 18.35849 19.53458 0.031850 -0.015445 0.079058 4.80372 10.26069 18.42419 -0.049201 0.069341 0.023763 0.35275 20.80473 17.34523 -0.006572 -0.008146 -0.033733 7.47219 4.64333 8.40232 0.052944 0.017041 -0.025492 0.46771 18.06799 20.64880 -0.044530 0.066502 -0.008497 6.28699 9.79166 18.47964 0.024859 0.021040 -0.020353 6.67970 23.19956 13.81062 0.018690 0.017174 -0.051254 0.48267 2.35600 11.60799 0.041448 -0.068750 -0.169417 -0.31355 12.11564 15.09237 -0.013259 -0.018447 0.032691 5.18485 23.52286 13.50954 0.024213 0.007036 0.000739 1.58193 1.38701 12.20503 0.043712 -0.030082 -0.142480 1.20876 12.49258 14.89272 -0.042716 0.017388 0.006713 -0.00609 21.16140 11.81704 0.019912 0.056232 -0.031528 7.67037 4.34609 13.82842 0.013848 0.013898 -0.023884 -0.45667 13.88332 21.30702 -0.022598 -0.129367 0.095384 6.50221 14.48333 16.75173 0.061690 0.229442 0.002364 0.24967 21.08126 13.35179 -0.018337 0.006040 0.017715 7.28144 4.29816 12.31939 -0.004946 -0.038313 -0.015784 -0.31531 15.31543 20.66990 -0.058091 0.142746 -0.064657 6.13384 13.00575 17.00236 -0.032719 -0.165060 0.093720 1.44640 20.89618 8.96534 0.034458 -0.084395 -0.000305 5.03208 17.43282 16.71088 0.020096 -0.011359 -0.031732 2.63179 19.94026 8.57523 -0.046227 0.024701 -0.014716 3.63953 18.11580 17.01429 -0.093103 -0.016408 0.006624 6.74448 1.49589 13.91471 0.003640 0.011198 -0.036363 7.43524 0.15900 13.48033 -0.060928 -0.043368 0.123956 6.15543 6.40773 18.45081 -0.029386 -0.104029 -0.097871 1.05436 8.79652 19.55614 -0.026943 0.029388 0.055843 5.83671 7.94938 18.52371 -0.004993 0.029754 0.045564 1.19789 7.25294 20.03638 0.160693 -0.071994 -0.043750 1.54388 2.24937 17.78080 -0.009737 -0.034924 -0.011006 0.75120 1.59349 16.56497 -0.021579 0.003595 -0.059709 3.74916 22.99364 18.42419 -0.049201 0.069341 0.023763 5.23243 22.52461 18.47964 0.024859 0.021040 -0.020353 -1.36811 24.84860 15.09237 -0.013259 -0.018447 0.032691 0.15420 25.22553 14.89272 -0.042716 0.017388 0.006713 7.55677 1.75037 16.75173 0.061690 0.229442 0.002364 7.18840 0.27280 17.00236 -0.032719 -0.165060 0.093720 6.08664 4.69986 16.71088 0.020096 -0.011359 -0.031732 4.69408 5.38284 17.01429 -0.093103 -0.016408 0.006624 8.82714 8.00222 9.15752 0.000217 -0.041849 0.022384 4.69384 9.93411 10.28745 -0.004701 0.001039 0.018591 5.75697 6.67059 14.14194 -0.000147 -0.003521 -0.017063 1.86838 18.98276 11.27910 0.035170 0.002901 0.004922 5.73588 2.71688 18.89701 0.020465 -0.025160 0.009396 7.77259 20.73518 9.15752 0.000217 -0.041849 0.022384 -0.92077 17.39065 16.65149 0.043929 0.029527 0.024822 3.63928 22.66707 10.28745 -0.004701 0.001039 0.018591 2.69721 15.68499 15.29232 0.005360 -0.006722 0.013923 4.70241 19.40355 14.14194 -0.000147 -0.003521 -0.017063 2.92294 6.24980 11.27910 0.035170 0.002901 0.004922 4.68132 15.44984 18.89701 0.020465 -0.025160 0.009396 1.72031 12.73829 18.97228 0.040383 -0.011394 0.029341 0.13379 4.65770 16.65149 0.043929 0.029527 0.024822 3.75177 2.95204 15.29232 0.005360 -0.006722 0.013923 2.77487 0.00533 18.97228 0.040383 -0.011394 0.029341 1.59262 9.64619 10.29755 -0.024365 0.033434 0.014171 7.66846 10.43242 11.14951 -0.015264 -0.026813 -0.025253 2.99765 5.99783 15.56529 0.032988 -0.010545 -0.004744 4.72386 19.69723 9.72345 -0.004349 0.019972 0.010188 2.80058 3.60551 18.30665 -0.031818 0.010534 -0.000653 0.53806 22.37914 10.29755 -0.024365 0.033434 0.014171 5.90705 16.01619 15.44253 -0.004579 0.012787 -0.007333 6.61390 23.16538 11.14951 -0.015264 -0.026813 -0.025253 -0.27596 14.90229 14.55173 -0.010445 -0.005231 -0.045256 1.94309 18.73078 15.56529 0.032988 -0.010545 -0.004744 5.77842 6.96428 9.72345 -0.004349 0.019972 0.010188 1.74602 16.33846 18.30665 -0.031818 0.010534 -0.000653 4.33484 11.69582 20.03639 0.017919 0.006522 -0.016306 6.96160 3.28324 15.44253 -0.004579 0.012787 -0.007333 0.77860 2.16934 14.55173 -0.010445 -0.005231 -0.045256 3.28028 24.42877 20.03639 0.017919 0.006522 -0.016306 ----------------------------------------------------------------------------------- total drift: 0.255243 -0.035225 0.297665 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.6355813623 eV energy without entropy= -1370.6355813623 energy(sigma->0) = -1370.63558136 d Force = 0.2225318E-01[-0.508E-02, 0.496E-01] d Energy = 0.2274639E-01-0.493E-03 d Force =-0.3793351E+02[-0.376E+02,-0.383E+02] d Ewald =-0.3793353E+02 0.176E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2117897E-01 (-0.6620498E+00) number of electron 1119.9999940 magnetization augmentation part 70.0648226 magnetization free energy = -0.134988855666E+04 energy without entropy= -0.134988855666E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1363230E-01 (-0.1551054E-01) number of electron 1119.9999940 magnetization augmentation part 70.0629486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8809 0.8809 free energy = -0.134990218896E+04 energy without entropy= -0.134990218896E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.6475768E-03 (-0.3826999E-03) number of electron 1119.9999940 magnetization augmentation part 70.0637797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3516 1.0716 1.6315 free energy = -0.134990154138E+04 energy without entropy= -0.134990154138E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1643256E-03 (-0.2758963E-03) number of electron 1119.9999940 magnetization augmentation part 70.0645865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 2.1033 0.9344 0.9344 free energy = -0.134990137705E+04 energy without entropy= -0.134990137705E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1880602E-05 (-0.4734675E-04) number of electron 1119.9999940 magnetization augmentation part 70.0645865 magnetization free energy = -0.134990137894E+04 energy without entropy= -0.134990137894E+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 -43.4078 2 -42.8261 3 -43.4078 4 -42.8398 5 -42.9417 6 -42.8867 7 -42.9150 8 -42.8261 9 -42.5967 10 -42.8398 11 -42.9417 12 -42.9608 13 -42.8867 14 -42.9150 15 -42.5967 16 -42.9608 17 -98.1360 18 -98.9136 19 -98.6898 20 -97.9375 21 -98.1360 22 -98.6004 23 -98.8446 24 -98.9136 25 -98.6898 26 -97.9375 27 -98.7852 28 -98.6004 29 -98.8446 30 -98.6452 31 -98.7852 32 -98.6452 33 -77.7358 34 -77.9170 35 -77.9557 36 -77.2833 37 -78.8478 38 -77.7358 39 -78.1688 40 -78.5241 41 -78.4383 42 -78.3769 43 -77.5221 44 -78.4285 45 -78.3840 46 -77.1716 47 -78.5552 48 -77.9670 49 -77.7859 50 -77.9170 51 -78.2893 52 -78.4347 53 -77.9557 54 -78.2861 55 -78.5642 56 -78.4609 57 -78.2812 58 -77.6827 59 -77.2833 60 -77.9156 61 -78.1586 62 -78.9864 63 -78.7624 64 -78.8724 65 -78.8206 66 -78.6265 67 -78.4226 68 -77.9049 69 -78.8478 70 -79.2066 71 -79.4929 72 -78.6789 73 -78.7606 74 -78.9924 75 -77.6843 76 -78.1688 77 -78.5241 78 -78.2059 79 -78.4383 80 -78.3769 81 -77.5221 82 -78.2921 83 -78.4285 84 -78.3840 85 -77.1716 86 -78.3622 87 -78.5552 88 -77.9670 89 -77.7859 90 -78.4362 91 -78.2893 92 -78.4347 93 -78.3537 94 -78.2861 95 -78.5642 96 -78.3600 97 -78.4609 98 -78.2812 99 -77.6827 100 -78.2890 101 -77.9156 102 -78.1586 103 -77.9456 104 -78.9864 105 -78.9695 106 -78.5517 107 -78.5224 108 -78.7624 109 -78.8724 110 -78.8206 111 -78.6063 112 -78.6265 113 -78.4226 114 -77.9049 115 -78.7840 116 -79.2066 117 -79.4929 118 -79.3977 119 -78.6789 120 -78.7606 121 -78.9924 122 -78.6637 123 -77.6843 124 -78.6127 125 -78.2059 126 -78.2921 127 -78.3622 128 -78.4362 129 -78.3537 130 -78.3600 131 -78.2890 132 -77.9456 133 -78.9695 134 -78.5517 135 -78.5224 136 -78.6063 137 -78.7840 138 -79.3977 139 -78.6637 140 -78.6127 141 -42.5965 142 -42.1463 143 -42.2321 144 -42.5515 145 -42.0292 146 -42.1535 147 -41.3823 148 -41.8673 149 -42.3073 150 -42.9603 151 -41.9137 152 -41.9533 153 -41.6375 154 -42.3751 155 -41.7825 156 -41.2332 157 -42.5965 158 -42.8244 159 -42.9933 160 -42.1463 161 -42.5651 162 -42.8835 163 -41.7808 164 -42.2167 165 -43.1127 166 -42.1742 167 -42.1318 168 -41.7185 169 -41.4220 170 -41.6385 171 -42.2321 172 -42.5533 173 -42.5515 174 -42.7467 175 -41.7287 176 -42.6007 177 -42.1550 178 -40.9680 179 -42.0292 180 -42.1535 181 -41.3823 182 -41.6665 183 -41.8673 184 -42.3073 185 -42.9603 186 -42.1253 187 -41.9137 188 -41.9533 189 -41.6375 190 -41.8980 191 -42.3751 192 -41.7825 193 -41.2332 194 -42.1760 195 -42.8244 196 -42.9933 197 -43.0793 198 -42.5651 199 -42.8835 200 -42.7786 201 -41.7808 202 -42.2167 203 -43.1127 204 -42.2182 205 -42.1742 206 -42.1318 207 -41.7185 208 -42.0571 209 -41.4220 210 -42.2399 211 -41.6385 212 -42.2321 213 -42.5533 214 -42.7467 215 -41.7287 216 -42.6007 217 -42.1550 218 -40.9680 219 -41.6665 220 -42.1253 221 -41.8980 222 -42.1760 223 -43.0793 224 -42.7786 225 -42.2182 226 -42.0571 227 -42.2399 228 -42.2321 229 -39.3589 230 -38.6173 231 -38.8543 232 -38.6688 233 -38.7566 234 -39.3589 235 -39.0345 236 -38.6173 237 -38.7826 238 -38.8543 239 -38.6688 240 -38.7566 241 -38.7652 242 -39.0345 243 -38.7826 244 -38.7652 245 -96.6142 246 -96.4334 247 -97.0702 248 -96.9145 249 -96.6078 250 -96.6142 251 -97.4553 252 -96.4334 253 -97.0388 254 -97.0702 255 -96.9145 256 -96.6078 257 -96.1757 258 -97.4553 259 -97.0388 260 -96.1757 E-fermi : -3.4211 XC(G=0): -4.2075 alpha+bet : -3.4415 Fermi energy: -3.4211271218 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0612 2.00000 2 -32.0612 2.00000 3 -31.7521 2.00000 4 -31.7521 2.00000 5 -31.5830 2.00000 6 -31.5830 2.00000 7 -31.5177 2.00000 8 -31.5177 2.00000 9 -31.4962 2.00000 10 -31.4962 2.00000 11 -31.4783 2.00000 12 -31.4783 2.00000 13 -31.3955 2.00000 14 -31.3955 2.00000 15 -31.3410 2.00000 16 -31.3410 2.00000 17 -27.3106 2.00000 18 -27.3106 2.00000 19 -27.2542 2.00000 20 -27.2542 2.00000 21 -27.1718 2.00000 22 -27.1718 2.00000 23 -27.0489 2.00000 24 -27.0489 2.00000 25 -27.0169 2.00000 26 -27.0169 2.00000 27 -26.9265 2.00000 28 -26.9265 2.00000 29 -26.4458 2.00000 30 -26.4458 2.00000 31 -26.2767 2.00000 32 -26.2766 2.00000 33 -24.1269 2.00000 34 -24.1268 2.00000 35 -24.0877 2.00000 36 -24.0877 2.00000 37 -23.9092 2.00000 38 -23.9092 2.00000 39 -23.6734 2.00000 40 -23.6724 2.00000 41 -23.6443 2.00000 42 -23.6440 2.00000 43 -23.6049 2.00000 44 -23.6039 2.00000 45 -23.5808 2.00000 46 -23.5778 2.00000 47 -23.5702 2.00000 48 -23.5673 2.00000 49 -23.4712 2.00000 50 -23.4711 2.00000 51 -23.4560 2.00000 52 -23.4547 2.00000 53 -23.4515 2.00000 54 -23.4501 2.00000 55 -23.4021 2.00000 56 -23.4018 2.00000 57 -23.3691 2.00000 58 -23.3689 2.00000 59 -23.3613 2.00000 60 -23.3612 2.00000 61 -23.3409 2.00000 62 -23.3403 2.00000 63 -23.2756 2.00000 64 -23.2754 2.00000 65 -23.2171 2.00000 66 -23.2171 2.00000 67 -23.1949 2.00000 68 -23.1949 2.00000 69 -23.1820 2.00000 70 -23.1817 2.00000 71 -23.1181 2.00000 72 -23.1179 2.00000 73 -23.0809 2.00000 74 -23.0807 2.00000 75 -23.0758 2.00000 76 -23.0753 2.00000 77 -23.0365 2.00000 78 -23.0358 2.00000 79 -23.0026 2.00000 80 -23.0021 2.00000 81 -22.9934 2.00000 82 -22.9934 2.00000 83 -22.9805 2.00000 84 -22.9804 2.00000 85 -22.9575 2.00000 86 -22.9571 2.00000 87 -22.9343 2.00000 88 -22.9342 2.00000 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0.068484 -0.043123 6.23889 10.78864 13.50888 -0.003777 0.006258 -0.027966 0.51681 14.11451 12.20079 0.077043 -0.088838 -0.036220 1.04718 8.42943 11.81656 0.022862 0.057419 -0.033026 6.61763 17.07814 13.82834 0.014834 0.012992 -0.019206 0.59672 1.14984 21.30700 0.007135 -0.071222 -0.008421 1.30374 8.34973 13.35134 -0.020633 0.004044 0.016775 6.22910 17.02951 12.31929 0.006561 -0.029723 -0.008288 0.74068 2.58185 20.66798 -0.060577 0.178392 -0.059174 2.49836 8.16175 8.96792 0.034640 -0.064527 0.002909 3.68262 7.20659 8.57132 -0.057355 0.027173 -0.011895 0.58123 24.36905 11.48377 0.052673 0.012567 0.032742 5.69109 14.23026 13.91246 0.007307 0.020101 -0.028960 0.26084 24.35770 13.00605 -0.021974 0.047320 0.011426 6.37920 12.88825 13.49193 -0.046027 -0.058669 0.125520 5.09709 19.14152 18.44660 -0.016480 -0.076013 -0.086337 -0.00089 21.52805 19.55794 -0.019402 0.044813 0.048545 4.78004 20.68424 18.52481 -0.022768 0.044176 0.029135 0.14856 19.98124 20.03167 0.107727 -0.028972 -0.047604 5.92845 19.97891 11.34585 0.033684 0.000009 0.016068 1.72948 5.40590 14.09972 0.045153 0.005199 0.012183 5.79400 12.92498 20.33479 0.029187 0.001964 0.030711 0.49093 14.98330 17.77901 -0.024156 -0.048806 -0.002269 6.67377 21.26072 11.87941 0.004331 0.051189 -0.004092 0.92170 4.11186 13.65883 0.013815 -0.015000 0.022481 6.44956 14.09913 21.23971 -0.052528 0.024731 -0.031222 -0.30403 14.32619 16.56450 -0.009826 -0.007271 0.007031 1.60093 20.57116 16.46590 0.012519 0.030292 0.024975 6.06938 4.88741 9.01840 0.010654 0.007858 -0.032592 1.47228 18.35421 19.54103 0.033478 -0.019347 0.067450 4.80421 10.26362 18.42282 -0.033640 0.053306 0.011700 0.35027 20.80299 17.34352 -0.019081 -0.012184 -0.020329 7.47325 4.64309 8.40158 0.029167 0.005725 -0.015750 0.45866 18.07117 20.64825 -0.053214 0.039325 0.000006 6.28675 9.79157 18.47801 0.025831 0.020223 -0.018795 6.68005 23.20076 13.80803 -0.027168 0.041915 -0.028828 0.47963 2.35366 11.60181 -0.061570 -0.011512 -0.139592 -0.31487 12.11248 15.09150 -0.002946 -0.019411 0.033004 5.18433 23.52160 13.50888 -0.003777 0.006258 -0.027966 1.57137 1.38155 12.20079 0.077043 -0.088838 -0.036220 1.20677 12.49378 14.89390 -0.036107 0.026425 0.008889 -0.00738 21.16238 11.81656 0.022862 0.057419 -0.033026 7.67219 4.34518 13.82834 0.014834 0.012992 -0.019206 -0.45784 13.88280 21.30700 0.007135 -0.071222 -0.008421 6.50205 14.48491 16.75166 0.066317 0.208684 0.023428 0.24918 21.08268 13.35134 -0.020633 0.004044 0.016775 7.28366 4.29655 12.31929 0.006561 -0.029723 -0.008288 -0.31388 15.31480 20.66798 -0.060577 0.178392 -0.059174 6.13360 13.00735 17.00331 -0.040029 -0.177503 0.085025 1.44380 20.89471 8.96792 0.034640 -0.064527 0.002909 5.03239 17.43453 16.71396 0.031827 -0.021616 -0.049650 2.62806 19.93954 8.57132 -0.057355 0.027173 -0.011895 3.63906 18.11573 17.01690 -0.084889 -0.019209 0.007329 6.74564 1.49730 13.91246 0.007307 0.020101 -0.028960 7.43376 0.15530 13.49193 -0.046027 -0.058669 0.125520 6.15165 6.40856 18.44660 -0.016480 -0.076013 -0.086337 1.05367 8.79509 19.55794 -0.019402 0.044813 0.048545 5.83460 7.95129 18.52481 -0.022768 0.044176 0.029135 1.20312 7.24828 20.03167 0.107727 -0.028972 -0.047604 1.54549 2.25035 17.77901 -0.024156 -0.048806 -0.002269 0.75053 1.59323 16.56450 -0.009826 -0.007271 0.007031 3.74965 22.99658 18.42282 -0.033640 0.053306 0.011700 5.23219 22.52453 18.47801 0.025831 0.020223 -0.018795 -1.36943 24.84543 15.09150 -0.002946 -0.019411 0.033004 0.15221 25.22673 14.89390 -0.036107 0.026425 0.008889 7.55661 1.75195 16.75166 0.066317 0.208684 0.023428 7.18816 0.27439 17.00331 -0.040029 -0.177503 0.085025 6.08695 4.70158 16.71396 0.031827 -0.021616 -0.049650 4.69362 5.38277 17.01690 -0.084889 -0.019209 0.007329 8.82873 8.00142 9.15698 0.000745 -0.041711 0.018969 4.69386 9.93383 10.28927 -0.005549 0.000913 0.016494 5.75829 6.67120 14.13773 0.000351 -0.008223 -0.008985 1.86912 18.98175 11.27763 0.036504 0.002873 0.009051 5.73748 2.71857 18.89584 0.015634 -0.027960 0.011806 7.77417 20.73437 9.15698 0.000745 -0.041711 0.018969 -0.91852 17.39127 16.64855 0.041210 0.032211 0.028326 3.63930 22.66679 10.28927 -0.005549 0.000913 0.016494 2.69707 15.68533 15.29208 0.006145 -0.008885 0.014423 4.70373 19.40416 14.13773 0.000351 -0.008223 -0.008985 2.92368 6.24879 11.27763 0.036504 0.002873 0.009051 4.68292 15.45153 18.89584 0.015634 -0.027960 0.011806 1.72166 12.73678 18.97352 0.038764 -0.011765 0.024562 0.13604 4.65831 16.64855 0.041210 0.032211 0.028326 3.75162 2.95238 15.29208 0.006145 -0.008885 0.014423 2.77621 0.00382 18.97352 0.038764 -0.011765 0.024562 1.59228 9.64674 10.29756 -0.023640 0.031748 0.014577 7.66780 10.43020 11.14758 -0.010593 -0.033246 -0.020010 3.00121 5.99908 15.56477 0.030260 -0.010052 -0.006207 4.72306 19.69689 9.72410 -0.005742 0.018486 0.003288 2.79867 3.60712 18.30627 -0.022623 0.011616 -0.001396 0.53772 22.37969 10.29756 -0.023640 0.031748 0.014577 5.90577 16.01842 15.44210 -0.002274 0.010648 -0.005293 6.61324 23.16316 11.14758 -0.010593 -0.033246 -0.020010 -0.27480 14.90132 14.55187 -0.011569 -0.005208 -0.043384 1.94665 18.73203 15.56477 0.030260 -0.010052 -0.006207 5.77762 6.96394 9.72410 -0.005742 0.018486 0.003288 1.74411 16.34008 18.30627 -0.022623 0.011616 -0.001396 4.33603 11.69629 20.03748 0.020608 0.002545 -0.019354 6.96033 3.28546 15.44210 -0.002274 0.010648 -0.005293 0.77976 2.16837 14.55187 -0.011569 -0.005208 -0.043384 3.28147 24.42924 20.03748 0.020608 0.002545 -0.019354 ----------------------------------------------------------------------------------- total drift: 0.230647 0.092631 0.407543 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.6703609088 eV energy without entropy= -1370.6703609088 energy(sigma->0) = -1370.67036091 d Force = 0.3446073E-01[ 0.291E-01, 0.398E-01] d Energy = 0.3477955E-01-0.319E-03 d Force =-0.3715655E+02[-0.371E+02,-0.372E+02] d Ewald =-0.3715663E+02 0.718E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.034780 1 .order -0.034461 -0.039773 -0.029148 (g-gl).g = 0.133E+00 g.g = 0.158E+00 gl.gl = 0.173E+00 g(Force) = 0.158E+00 g(Stress)= 0.000E+00 ortho =-0.118E-01 gamma = 0.77121 trial = 0.26771 opt step = 1.00212 (harmonic = 1.00212) maximal distance =0.04342645 next E = -1370.710022 (d E = -0.07444) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.6289965E-01 (-0.4969519E+01) number of electron 1119.9999949 magnetization augmentation part 70.0836072 magnetization free energy = -0.134983847741E+04 energy without entropy= -0.134983847741E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1027871E+00 (-0.1166814E+00) number of electron 1119.9999949 magnetization augmentation part 70.0819509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8839 0.8839 free energy = -0.134994126452E+04 energy without entropy= -0.134994126452E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.5257408E-02 (-0.2902274E-02) number of electron 1119.9999949 magnetization augmentation part 70.0804500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3427 1.0732 1.6122 free energy = -0.134993600711E+04 energy without entropy= -0.134993600711E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1666105E-02 (-0.2113848E-02) number of electron 1119.9999949 magnetization augmentation part 70.0808148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 2.0808 0.9370 0.9370 free energy = -0.134993434101E+04 energy without entropy= -0.134993434101E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.1337830E-03 (-0.3589868E-03) number of electron 1119.9999949 magnetization augmentation part 70.0793461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3561 2.5299 1.0314 1.0314 0.8318 free energy = -0.134993420722E+04 energy without entropy= -0.134993420722E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.8895145E-04 (-0.1124065E-03) number of electron 1119.9999949 magnetization augmentation part 70.0791372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3190 2.5287 0.9690 0.9690 1.0641 1.0641 free energy = -0.134993429618E+04 energy without entropy= -0.134993429618E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6719740E-05 (-0.9678014E-05) number of electron 1119.9999949 magnetization augmentation part 70.0791372 magnetization free energy = -0.134993428946E+04 energy without entropy= -0.134993428946E+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 -43.4221 2 -42.8241 3 -43.4221 4 -42.8440 5 -42.9549 6 -42.8828 7 -42.9165 8 -42.8241 9 -42.5818 10 -42.8440 11 -42.9549 12 -42.9609 13 -42.8828 14 -42.9165 15 -42.5818 16 -42.9609 17 -98.1165 18 -98.9023 19 -98.6807 20 -97.9442 21 -98.1165 22 -98.5959 23 -98.8486 24 -98.9023 25 -98.6807 26 -97.9442 27 -98.7911 28 -98.5959 29 -98.8486 30 -98.6443 31 -98.7911 32 -98.6443 33 -77.6937 34 -77.9168 35 -77.9708 36 -77.2595 37 -78.8390 38 -77.6937 39 -78.1626 40 -78.4967 41 -78.4336 42 -78.3498 43 -77.5508 44 -78.4068 45 -78.3621 46 -77.2092 47 -78.5615 48 -77.9701 49 -77.7623 50 -77.9168 51 -78.2787 52 -78.4538 53 -77.9708 54 -78.2832 55 -78.5943 56 -78.4427 57 -78.3138 58 -77.6437 59 -77.2595 60 -77.9253 61 -78.1688 62 -79.0000 63 -78.7676 64 -78.8764 65 -78.8150 66 -78.6188 67 -78.4201 68 -77.9266 69 -78.8390 70 -79.2197 71 -79.5007 72 -78.6816 73 -78.7612 74 -78.9960 75 -77.6966 76 -78.1626 77 -78.4967 78 -78.2082 79 -78.4336 80 -78.3498 81 -77.5508 82 -78.3359 83 -78.4068 84 -78.3621 85 -77.2092 86 -78.3203 87 -78.5615 88 -77.9701 89 -77.7623 90 -78.4556 91 -78.2787 92 -78.4538 93 -78.3332 94 -78.2832 95 -78.5943 96 -78.3678 97 -78.4427 98 -78.3138 99 -77.6437 100 -78.2961 101 -77.9253 102 -78.1688 103 -77.9570 104 -79.0000 105 -78.9530 106 -78.5206 107 -78.4614 108 -78.7676 109 -78.8764 110 -78.8150 111 -78.5796 112 -78.6188 113 -78.4201 114 -77.9266 115 -78.7810 116 -79.2197 117 -79.5007 118 -79.3987 119 -78.6816 120 -78.7612 121 -78.9960 122 -78.6599 123 -77.6966 124 -78.6302 125 -78.2082 126 -78.3359 127 -78.3203 128 -78.4556 129 -78.3332 130 -78.3678 131 -78.2961 132 -77.9570 133 -78.9530 134 -78.5206 135 -78.4614 136 -78.5796 137 -78.7810 138 -79.3987 139 -78.6599 140 -78.6302 141 -42.6735 142 -42.1406 143 -42.2752 144 -42.5413 145 -42.0856 146 -42.1449 147 -41.3557 148 -41.8303 149 -42.3270 150 -42.9508 151 -41.9043 152 -41.9480 153 -41.6505 154 -42.3633 155 -41.7647 156 -41.2437 157 -42.6735 158 -42.7932 159 -43.0694 160 -42.1406 161 -42.5958 162 -42.9821 163 -41.7822 164 -42.2168 165 -43.0340 166 -42.1806 167 -42.1291 168 -41.7573 169 -41.4397 170 -41.6459 171 -42.2752 172 -42.5536 173 -42.5413 174 -42.7220 175 -41.6692 176 -42.5629 177 -42.1595 178 -40.8373 179 -42.0856 180 -42.1449 181 -41.3557 182 -41.6302 183 -41.8303 184 -42.3270 185 -42.9508 186 -42.0503 187 -41.9043 188 -41.9480 189 -41.6505 190 -41.8782 191 -42.3633 192 -41.7647 193 -41.2437 194 -42.1805 195 -42.7932 196 -43.0694 197 -43.0769 198 -42.5958 199 -42.9821 200 -42.7919 201 -41.7822 202 -42.2168 203 -43.0340 204 -42.1946 205 -42.1806 206 -42.1291 207 -41.7573 208 -42.0637 209 -41.4397 210 -42.2679 211 -41.6459 212 -42.2330 213 -42.5536 214 -42.7220 215 -41.6692 216 -42.5629 217 -42.1595 218 -40.8373 219 -41.6302 220 -42.0503 221 -41.8782 222 -42.1805 223 -43.0769 224 -42.7919 225 -42.1946 226 -42.0637 227 -42.2679 228 -42.2330 229 -39.3625 230 -38.6056 231 -38.8473 232 -38.6731 233 -38.7514 234 -39.3625 235 -39.0355 236 -38.6056 237 -38.7863 238 -38.8473 239 -38.6731 240 -38.7514 241 -38.7672 242 -39.0355 243 -38.7863 244 -38.7672 245 -96.6125 246 -96.4308 247 -97.0714 248 -96.9052 249 -96.6090 250 -96.6125 251 -97.4523 252 -96.4308 253 -97.0338 254 -97.0714 255 -96.9052 256 -96.6090 257 -96.1867 258 -97.4523 259 -97.0338 260 -96.1867 E-fermi : -3.4139 XC(G=0): -4.2046 alpha+bet : -3.4415 Fermi energy: -3.4138599602 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0649 2.00000 2 -32.0649 2.00000 3 -31.7525 2.00000 4 -31.7525 2.00000 5 -31.5762 2.00000 6 -31.5762 2.00000 7 -31.5212 2.00000 8 -31.5212 2.00000 9 -31.4977 2.00000 10 -31.4977 2.00000 11 -31.4737 2.00000 12 -31.4737 2.00000 13 -31.3998 2.00000 14 -31.3998 2.00000 15 -31.3296 2.00000 16 -31.3296 2.00000 17 -27.3065 2.00000 18 -27.3065 2.00000 19 -27.2883 2.00000 20 -27.2883 2.00000 21 -27.1826 2.00000 22 -27.1826 2.00000 23 -27.0610 2.00000 24 -27.0610 2.00000 25 -27.0606 2.00000 26 -27.0606 2.00000 27 -26.9369 2.00000 28 -26.9369 2.00000 29 -26.4590 2.00000 30 -26.4590 2.00000 31 -26.2373 2.00000 32 -26.2373 2.00000 33 -24.1850 2.00000 34 -24.1850 2.00000 35 -24.0949 2.00000 36 -24.0948 2.00000 37 -23.9169 2.00000 38 -23.9168 2.00000 39 -23.6580 2.00000 40 -23.6568 2.00000 41 -23.6376 2.00000 42 -23.6372 2.00000 43 -23.5981 2.00000 44 -23.5972 2.00000 45 -23.5913 2.00000 46 -23.5882 2.00000 47 -23.5784 2.00000 48 -23.5758 2.00000 49 -23.4867 2.00000 50 -23.4867 2.00000 51 -23.4594 2.00000 52 -23.4594 2.00000 53 -23.4470 2.00000 54 -23.4468 2.00000 55 -23.3962 2.00000 56 -23.3961 2.00000 57 -23.3765 2.00000 58 -23.3763 2.00000 59 -23.3701 2.00000 60 -23.3700 2.00000 61 -23.3275 2.00000 62 -23.3271 2.00000 63 -23.2822 2.00000 64 -23.2819 2.00000 65 -23.1901 2.00000 66 -23.1901 2.00000 67 -23.1732 2.00000 68 -23.1729 2.00000 69 -23.1450 2.00000 70 -23.1450 2.00000 71 -23.1088 2.00000 72 -23.1087 2.00000 73 -23.0970 2.00000 74 -23.0969 2.00000 75 -23.0648 2.00000 76 -23.0640 2.00000 77 -23.0362 2.00000 78 -23.0361 2.00000 79 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11.58484 -0.344832 0.149807 -0.059930 7.10044 0.32280 10.85323 0.089904 0.032660 -0.035885 6.23747 10.78517 13.50708 -0.078495 0.005119 -0.103338 0.48783 14.09953 12.18917 0.164883 -0.256427 0.264734 1.04364 8.43214 11.81525 0.031194 0.062087 -0.035198 6.62263 17.07565 13.82814 0.018628 0.011942 -0.004878 0.59350 1.14840 21.30696 0.087290 0.084268 -0.282900 1.30237 8.35361 13.35009 -0.026326 0.001004 0.017175 6.23520 17.02509 12.31900 0.040945 -0.003358 0.015918 0.74459 2.58013 20.66273 -0.066652 0.277977 -0.041989 2.49123 8.15772 8.97501 0.036118 -0.013349 0.012160 3.67240 7.20463 8.56057 -0.095515 0.036878 -0.000089 0.57794 24.37586 11.49026 0.050318 -0.037371 -0.048620 5.69427 14.23413 13.90627 0.018811 0.044769 -0.007126 0.27030 24.34965 13.01402 0.008580 0.092125 -0.036071 6.37512 12.87812 13.52376 -0.034006 -0.078789 0.127717 5.08674 19.14380 18.43504 0.018811 -0.003439 -0.055196 -0.00278 21.52413 19.56288 0.001919 0.088285 0.030470 4.77423 20.68946 18.52784 -0.072694 0.087856 -0.015337 0.16290 19.96846 20.01873 -0.033907 0.084515 -0.050272 5.93513 19.97066 11.34267 -0.093421 -0.043783 -0.099488 1.73414 5.41175 14.10066 0.016895 -0.022100 -0.014617 5.79868 12.92163 20.32943 0.057358 0.061444 0.041021 0.49535 14.98598 17.77410 -0.065352 -0.088265 0.021903 6.67437 21.25607 11.87503 -0.019073 -0.061656 0.012246 0.92903 4.11393 13.65996 0.004400 -0.058137 0.036360 6.43619 14.10878 21.23284 -0.040872 0.015693 -0.051536 -0.30589 14.32548 16.56323 0.022845 -0.034402 0.185170 1.60115 20.57051 16.47366 0.019210 0.048116 0.036707 6.06776 4.89236 9.00894 0.014857 0.005480 -0.016584 1.47432 18.34246 19.55874 0.030246 -0.024729 0.049468 4.80557 10.27169 18.41909 0.010597 0.008154 -0.021482 0.34346 20.79822 17.33883 -0.050217 -0.020206 0.014870 7.47614 4.64243 8.39954 -0.033571 -0.023393 0.012360 0.43383 18.07989 20.64673 -0.067495 -0.024180 0.019233 6.28609 9.79134 18.47355 0.027079 0.017196 -0.014968 6.68102 23.20404 13.80093 -0.151135 0.110954 0.033759 0.47129 2.34723 11.58484 -0.344832 0.149807 -0.059930 -0.31849 12.10379 15.08913 0.029701 -0.021792 0.034909 5.18291 23.51813 13.50708 -0.078495 0.005119 -0.103338 1.54238 1.36657 12.18917 0.164883 -0.256427 0.264734 1.20129 12.49707 14.89713 -0.019398 0.051734 0.015933 -0.01091 21.16509 11.81525 0.031194 0.062087 -0.035198 7.67719 4.34270 13.82814 0.018628 0.011942 -0.004878 -0.46106 13.88136 21.30696 0.087290 0.084268 -0.282900 6.50163 14.48923 16.75149 0.079372 0.151644 0.083324 0.24781 21.08657 13.35009 -0.026326 0.001004 0.017175 7.28976 4.29214 12.31900 0.040945 -0.003358 0.015918 -0.30997 15.31309 20.66273 -0.066652 0.277977 -0.041989 6.13295 13.01173 17.00593 -0.058908 -0.209209 0.063276 1.43667 20.89067 8.97501 0.036118 -0.013349 0.012160 5.03325 17.43923 16.72241 0.060273 -0.042776 -0.091605 2.61785 19.93759 8.56057 -0.095515 0.036878 -0.000089 3.63777 18.11554 17.02405 -0.056952 -0.026315 0.013367 6.74883 1.50117 13.90627 0.018811 0.044769 -0.007126 7.42968 0.14516 13.52376 -0.034006 -0.078789 0.127717 6.14130 6.41085 18.43504 0.018811 -0.003439 -0.055196 1.05178 8.79118 19.56288 0.001919 0.088285 0.030470 5.82879 7.95651 18.52784 -0.072694 0.087856 -0.015337 1.21746 7.23551 20.01873 -0.033907 0.084515 -0.050272 1.54991 2.25303 17.77410 -0.065352 -0.088265 0.021903 0.74867 1.59253 16.56323 0.022845 -0.034402 0.185170 3.75101 23.00464 18.41909 0.010597 0.008154 -0.021482 5.23153 22.52429 18.47355 0.027079 0.017196 -0.014968 -1.37305 24.83675 15.08913 0.029701 -0.021792 0.034909 0.14673 25.23003 14.89713 -0.019398 0.051734 0.015933 7.55619 1.75628 16.75149 0.079372 0.151644 0.083324 7.18751 0.27878 17.00593 -0.058908 -0.209209 0.063276 6.08781 4.70628 16.72241 0.060273 -0.042776 -0.091605 4.69233 5.38258 17.02405 -0.056952 -0.026315 0.013367 8.83307 7.99922 9.15549 -0.006511 -0.032851 0.012936 4.69393 9.93305 10.29426 -0.009809 0.004178 0.008795 5.76190 6.67288 14.12619 0.008332 -0.011607 0.010459 1.87117 18.97897 11.27359 0.042009 0.003867 0.019555 5.74187 2.72322 18.89263 0.005156 -0.031878 0.015445 7.77851 20.73217 9.15549 -0.006511 -0.032851 0.012936 -0.91236 17.39296 16.64049 0.025231 0.034152 0.051634 3.63938 22.66601 10.29426 -0.009809 0.004178 0.008795 2.69666 15.68627 15.29145 0.005605 -0.013109 0.018043 4.70735 19.40583 14.12619 0.008332 -0.011607 0.010459 2.92573 6.24602 11.27359 0.042009 0.003867 0.019555 4.68731 15.45618 18.89263 0.005156 -0.031878 0.015445 1.72535 12.73264 18.97693 0.027682 -0.013756 0.015299 0.14220 4.66001 16.64049 0.025231 0.034152 0.051634 3.75122 2.95332 15.29145 0.005605 -0.013109 0.018043 2.77991 -0.00031 18.97693 0.027682 -0.013756 0.015299 1.59134 9.64826 10.29758 -0.021145 0.028565 0.016009 7.66600 10.42411 11.14228 0.001788 -0.049743 -0.005114 3.01097 6.00250 15.56337 0.020530 -0.008422 -0.006467 4.72088 19.69596 9.72588 -0.007977 0.015925 -0.015053 2.79345 3.61155 18.30525 0.004847 0.016612 0.000725 0.53678 22.38121 10.29758 -0.021145 0.028565 0.016009 5.90226 16.02452 15.44091 0.004010 0.004570 0.003655 6.61144 23.15707 11.14228 0.001788 -0.049743 -0.005114 -0.27162 14.89868 14.55224 -0.015675 -0.002386 -0.035264 1.95641 18.73546 15.56337 0.020530 -0.008422 -0.006467 5.77544 6.96300 9.72588 -0.007977 0.015925 -0.015053 1.73889 16.34451 18.30525 0.004847 0.016612 0.000725 4.33930 11.69758 20.04048 0.029726 -0.006197 -0.023690 6.95682 3.29156 15.44091 0.004010 0.004570 0.003655 0.78294 2.16572 14.55224 -0.015675 -0.002386 -0.035264 3.28474 24.43054 20.04048 0.029726 -0.006197 -0.023690 ----------------------------------------------------------------------------------- total drift: 0.109361 0.104552 0.214666 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.7052592944 eV energy without entropy= -1370.7052592944 energy(sigma->0) = -1370.70525929 d Force = 0.3465217E-01[-0.107E-01, 0.800E-01] d Energy = 0.3489839E-01-0.246E-03 d Force =-0.1011322E+03[-0.101E+03,-0.102E+03] d Ewald =-0.1011335E+03 0.127E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1674783E-01 (-0.4604838E+00) number of electron 1119.9999944 magnetization augmentation part 70.0767241 magnetization free energy = -0.134995104401E+04 energy without entropy= -0.134995104401E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.9478415E-02 (-0.1062193E-01) number of electron 1119.9999944 magnetization augmentation part 70.0773859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9234 0.9234 free energy = -0.134996052243E+04 energy without entropy= -0.134996052243E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4923621E-03 (-0.2563225E-03) number of electron 1119.9999944 magnetization augmentation part 70.0771580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3561 1.0117 1.7006 free energy = -0.134996003006E+04 energy without entropy= -0.134996003006E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1195128E-03 (-0.1884985E-03) number of electron 1119.9999944 magnetization augmentation part 70.0769377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 2.0476 0.9068 0.9068 free energy = -0.134995991055E+04 energy without entropy= -0.134995991055E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.3484354E-05 (-0.3089133E-04) number of electron 1119.9999944 magnetization augmentation part 70.0769377 magnetization free energy = -0.134995991403E+04 energy without entropy= -0.134995991403E+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 -43.4208 2 -42.8182 3 -43.4208 4 -42.8463 5 -42.9589 6 -42.8826 7 -42.9165 8 -42.8182 9 -42.5830 10 -42.8463 11 -42.9589 12 -42.9571 13 -42.8826 14 -42.9165 15 -42.5830 16 -42.9571 17 -98.1145 18 -98.8988 19 -98.6842 20 -97.9449 21 -98.1145 22 -98.5953 23 -98.8511 24 -98.8988 25 -98.6842 26 -97.9449 27 -98.7933 28 -98.5953 29 -98.8511 30 -98.6461 31 -98.7933 32 -98.6461 33 -77.6967 34 -77.9190 35 -77.9614 36 -77.2577 37 -78.8377 38 -77.6967 39 -78.1647 40 -78.5050 41 -78.4247 42 -78.3474 43 -77.5472 44 -78.4020 45 -78.3638 46 -77.2139 47 -78.5641 48 -77.9862 49 -77.7627 50 -77.9190 51 -78.2809 52 -78.4494 53 -77.9614 54 -78.2829 55 -78.6034 56 -78.4406 57 -78.3090 58 -77.6473 59 -77.2577 60 -77.9188 61 -78.1658 62 -79.0025 63 -78.7641 64 -78.8742 65 -78.8145 66 -78.6186 67 -78.4246 68 -77.9267 69 -78.8377 70 -79.2198 71 -79.4909 72 -78.6774 73 -78.7589 74 -78.9881 75 -77.7016 76 -78.1647 77 -78.5050 78 -78.2079 79 -78.4247 80 -78.3474 81 -77.5472 82 -78.3282 83 -78.4020 84 -78.3638 85 -77.2139 86 -78.3323 87 -78.5641 88 -77.9862 89 -77.7627 90 -78.4595 91 -78.2809 92 -78.4494 93 -78.3394 94 -78.2829 95 -78.6034 96 -78.3665 97 -78.4406 98 -78.3090 99 -77.6473 100 -78.2950 101 -77.9188 102 -78.1658 103 -77.9578 104 -79.0025 105 -78.9485 106 -78.5090 107 -78.4498 108 -78.7641 109 -78.8742 110 -78.8145 111 -78.5797 112 -78.6186 113 -78.4246 114 -77.9267 115 -78.7774 116 -79.2198 117 -79.4909 118 -79.3971 119 -78.6774 120 -78.7589 121 -78.9881 122 -78.6548 123 -77.7016 124 -78.6295 125 -78.2079 126 -78.3282 127 -78.3323 128 -78.4595 129 -78.3394 130 -78.3665 131 -78.2950 132 -77.9578 133 -78.9485 134 -78.5090 135 -78.4498 136 -78.5797 137 -78.7774 138 -79.3971 139 -78.6548 140 -78.6295 141 -42.6513 142 -42.1559 143 -42.2810 144 -42.5491 145 -42.0794 146 -42.1435 147 -41.3569 148 -41.8280 149 -42.3206 150 -42.9479 151 -41.9077 152 -41.9486 153 -41.6496 154 -42.3580 155 -41.7704 156 -41.2404 157 -42.6513 158 -42.8065 159 -43.0535 160 -42.1559 161 -42.5865 162 -42.9584 163 -41.7741 164 -42.2142 165 -43.0528 166 -42.1754 167 -42.1330 168 -41.7249 169 -41.4446 170 -41.6555 171 -42.2810 172 -42.5493 173 -42.5491 174 -42.7091 175 -41.6521 176 -42.5477 177 -42.1438 178 -40.8126 179 -42.0794 180 -42.1435 181 -41.3569 182 -41.6334 183 -41.8280 184 -42.3206 185 -42.9479 186 -42.0594 187 -41.9077 188 -41.9486 189 -41.6496 190 -41.8767 191 -42.3580 192 -41.7704 193 -41.2404 194 -42.1739 195 -42.8065 196 -43.0535 197 -43.0785 198 -42.5865 199 -42.9584 200 -42.7904 201 -41.7741 202 -42.2142 203 -43.0528 204 -42.1932 205 -42.1754 206 -42.1330 207 -41.7249 208 -42.0506 209 -41.4446 210 -42.2555 211 -41.6555 212 -42.2270 213 -42.5493 214 -42.7091 215 -41.6521 216 -42.5477 217 -42.1438 218 -40.8126 219 -41.6334 220 -42.0594 221 -41.8767 222 -42.1739 223 -43.0785 224 -42.7904 225 -42.1932 226 -42.0506 227 -42.2555 228 -42.2270 229 -39.3636 230 -38.6023 231 -38.8430 232 -38.6728 233 -38.7505 234 -39.3636 235 -39.0369 236 -38.6023 237 -38.7854 238 -38.8430 239 -38.6728 240 -38.7505 241 -38.7689 242 -39.0369 243 -38.7854 244 -38.7689 245 -96.6119 246 -96.4285 247 -97.0682 248 -96.9063 249 -96.6076 250 -96.6119 251 -97.4516 252 -96.4285 253 -97.0298 254 -97.0682 255 -96.9063 256 -96.6076 257 -96.1866 258 -97.4516 259 -97.0298 260 -96.1866 E-fermi : -3.4132 XC(G=0): -4.2006 alpha+bet : -3.4415 Fermi energy: -3.4131941537 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0660 2.00000 2 -32.0660 2.00000 3 -31.7537 2.00000 4 -31.7537 2.00000 5 -31.5720 2.00000 6 -31.5720 2.00000 7 -31.5203 2.00000 8 -31.5203 2.00000 9 -31.4992 2.00000 10 -31.4992 2.00000 11 -31.4730 2.00000 12 -31.4730 2.00000 13 -31.3996 2.00000 14 -31.3996 2.00000 15 -31.3263 2.00000 16 -31.3263 2.00000 17 -27.3031 2.00000 18 -27.3031 2.00000 19 -27.2921 2.00000 20 -27.2920 2.00000 21 -27.1818 2.00000 22 -27.1818 2.00000 23 -27.0628 2.00000 24 -27.0628 2.00000 25 -27.0603 2.00000 26 -27.0603 2.00000 27 -26.9365 2.00000 28 -26.9365 2.00000 29 -26.4566 2.00000 30 -26.4566 2.00000 31 -26.2400 2.00000 32 -26.2400 2.00000 33 -24.1679 2.00000 34 -24.1679 2.00000 35 -24.0931 2.00000 36 -24.0931 2.00000 37 -23.9185 2.00000 38 -23.9184 2.00000 39 -23.6520 2.00000 40 -23.6509 2.00000 41 -23.6327 2.00000 42 -23.6323 2.00000 43 -23.5951 2.00000 44 -23.5948 2.00000 45 -23.5922 2.00000 46 -23.5891 2.00000 47 -23.5770 2.00000 48 -23.5750 2.00000 49 -23.4842 2.00000 50 -23.4842 2.00000 51 -23.4573 2.00000 52 -23.4572 2.00000 53 -23.4412 2.00000 54 -23.4411 2.00000 55 -23.3961 2.00000 56 -23.3960 2.00000 57 -23.3721 2.00000 58 -23.3719 2.00000 59 -23.3653 2.00000 60 -23.3653 2.00000 61 -23.3265 2.00000 62 -23.3261 2.00000 63 -23.2771 2.00000 64 -23.2768 2.00000 65 -23.1944 2.00000 66 -23.1944 2.00000 67 -23.1767 2.00000 68 -23.1765 2.00000 69 -23.1365 2.00000 70 -23.1364 2.00000 71 -23.1028 2.00000 72 -23.1025 2.00000 73 -23.0964 2.00000 74 -23.0963 2.00000 75 -23.0610 2.00000 76 -23.0602 2.00000 77 -23.0405 2.00000 78 -23.0403 2.00000 79 -23.0178 2.00000 80 -23.0169 2.00000 81 -22.9968 2.00000 82 -22.9964 2.00000 83 -22.9874 2.00000 84 -22.9872 2.00000 85 -22.9532 2.00000 86 -22.9528 2.00000 87 -22.9256 2.00000 88 -22.9248 2.00000 89 -22.9245 2.00000 90 -22.9245 2.00000 91 -22.9056 2.00000 92 -22.9053 2.00000 93 -22.8676 2.00000 94 -22.8675 2.00000 95 -22.8452 2.00000 96 -22.8452 2.00000 97 -22.8037 2.00000 98 -22.8037 2.00000 99 -22.7725 2.00000 100 -22.7725 2.00000 101 -22.7493 2.00000 102 -22.7493 2.00000 103 -22.7228 2.00000 104 -22.7225 2.00000 105 -22.7116 2.00000 106 -22.7113 2.00000 107 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0.039234 0.029335 5.01281 17.62678 9.00609 0.020220 0.000492 -0.014806 2.52964 5.60596 19.56416 0.026832 -0.026668 0.046362 1.39575 8.06376 17.33755 -0.046090 -0.016465 0.017509 6.42224 17.37506 8.39902 -0.039516 -0.023881 0.015401 1.48080 5.34934 20.64640 -0.071620 -0.042220 0.021893 8.63788 0.24495 10.55246 0.151735 -0.135092 -0.038527 7.73500 10.47268 13.79906 -0.103803 0.087063 0.012625 -0.58766 15.07917 11.57957 -0.325381 0.139511 -0.060943 7.10074 0.32396 10.85366 0.035208 -0.005020 -0.018360 6.23662 10.78420 13.50597 -0.054395 0.011681 -0.081347 0.48034 14.09371 12.18730 0.144417 -0.215915 0.211651 1.04280 8.43328 11.81467 0.030630 0.053327 -0.023657 6.62419 17.07500 13.82805 0.018344 0.014794 -0.006302 0.59306 1.14847 21.30534 0.061310 0.043054 -0.195448 1.30183 8.35475 13.34983 -0.032429 -0.005866 0.009320 6.23720 17.02379 12.31901 0.038268 -0.007132 0.008029 0.74535 2.58122 20.66096 -0.064056 0.204503 -0.050678 2.48936 8.15647 8.97713 0.034201 -0.003640 0.013440 3.66889 7.20427 8.55744 -0.085342 0.036281 -0.000105 0.57727 24.37762 11.49186 0.048511 -0.042491 -0.054193 5.69531 14.23551 13.90443 0.019927 0.039216 -0.009862 0.27310 24.34784 13.01612 -0.003063 0.077077 -0.020069 6.37374 12.87472 13.53374 -0.045989 -0.071436 0.125029 5.08384 19.14445 18.43137 0.022816 0.006849 -0.052053 -0.00332 21.52350 19.56449 -0.011795 0.065939 0.037312 4.77213 20.69148 18.52863 -0.053030 0.061027 -0.008003 0.16688 19.96523 20.01468 -0.052049 0.091264 -0.042363 5.93654 19.96801 11.34118 -0.086401 -0.035180 -0.086458 1.73559 5.41333 14.10085 0.017041 -0.024019 -0.013453 5.80037 12.92100 20.32811 0.049379 0.061486 0.041892 0.49626 14.98626 17.77279 -0.058677 -0.076622 0.026340 6.67444 21.25437 11.87383 -0.020415 -0.057022 0.014120 0.93119 4.11420 13.66050 0.006536 -0.041993 0.033352 6.43208 14.11167 21.23056 -0.036706 0.012976 -0.058806 -0.30630 14.32508 16.56392 0.019267 -0.029261 0.149567 1.60132 20.57059 16.47612 0.028357 0.039234 0.029335 6.06737 4.89383 9.00609 0.020220 0.000492 -0.014806 1.47508 18.33891 19.56416 0.026832 -0.026668 0.046362 4.80603 10.27407 18.41788 0.008295 0.008610 -0.019406 0.34120 20.79672 17.33755 -0.046090 -0.016465 0.017509 7.47680 4.64211 8.39902 -0.039516 -0.023881 0.015401 0.42624 18.08229 20.64640 -0.071620 -0.042220 0.021893 6.28605 9.79137 18.47217 0.014339 0.017091 -0.022380 6.68045 23.20563 13.79906 -0.103803 0.087063 0.012625 0.46690 2.34622 11.57957 -0.325381 0.139511 -0.060943 -0.31938 12.10115 15.08864 0.016753 -0.015405 0.040624 5.18206 23.51715 13.50597 -0.054395 0.011681 -0.081347 1.53490 1.36076 12.18730 0.144417 -0.215915 0.211651 1.19959 12.49833 14.89815 -0.031342 0.041271 0.017442 -0.01176 21.16623 11.81467 0.030630 0.053327 -0.023657 7.67875 4.34205 13.82805 0.018344 0.014794 -0.006302 -0.46150 13.88142 21.30534 0.061310 0.043054 -0.195448 6.50196 14.49135 16.75191 0.072708 0.144435 0.074992 0.24727 21.08770 13.34983 -0.032429 -0.005866 0.009320 7.29176 4.29084 12.31901 0.038268 -0.007132 0.008029 -0.30921 15.31417 20.66096 -0.064056 0.204503 -0.050678 6.13243 13.01182 17.00705 -0.048109 -0.179251 0.062111 1.43480 20.88943 8.97713 0.034201 -0.003640 0.013440 5.03384 17.44036 16.72435 0.038968 -0.020598 -0.062839 2.61433 19.93723 8.55744 -0.085342 0.036281 -0.000105 3.63707 18.11533 17.02621 -0.046238 -0.026921 0.018191 6.74987 1.50255 13.90443 0.019927 0.039216 -0.009862 7.42830 0.14177 13.53374 -0.045989 -0.071436 0.125029 6.13840 6.41149 18.43137 0.022816 0.006849 -0.052053 1.05124 8.79054 19.56449 -0.011795 0.065939 0.037312 5.82669 7.95853 18.52863 -0.053030 0.061027 -0.008003 1.22144 7.23228 20.01468 -0.052049 0.091264 -0.042363 1.55082 2.25331 17.77279 -0.058677 -0.076622 0.026340 0.74826 1.59212 16.56392 0.019267 -0.029261 0.149567 3.75147 23.00703 18.41788 0.008295 0.008610 -0.019406 5.23149 22.52432 18.47217 0.014339 0.017091 -0.022380 -1.37394 24.83410 15.08864 0.016753 -0.015405 0.040624 0.14503 25.23128 14.89815 -0.031342 0.041271 0.017442 7.55652 1.75840 16.75191 0.072708 0.144435 0.074992 7.18699 0.27886 17.00705 -0.048109 -0.179251 0.062111 6.08840 4.70740 16.72435 0.038968 -0.020598 -0.062839 4.69163 5.38238 17.02621 -0.046238 -0.026921 0.018191 8.83429 7.99839 9.15514 -0.009775 -0.030705 0.014444 4.69390 9.93285 10.29576 -0.008140 0.005099 0.004771 5.76300 6.67330 14.12290 0.010877 -0.012670 0.013241 1.87200 18.97819 11.27253 0.040195 0.007343 0.024002 5.74318 2.72439 18.89179 0.000697 -0.034592 0.013954 7.77973 20.73134 9.15514 -0.009775 -0.030705 0.014444 -0.91042 17.39365 16.63844 0.020502 0.038004 0.053560 3.63934 22.66581 10.29576 -0.008140 0.005099 0.004771 2.69657 15.68647 15.29136 0.006413 -0.011585 0.016518 4.70844 19.40625 14.12290 0.010877 -0.012670 0.013241 2.92656 6.24523 11.27253 0.040195 0.007343 0.024002 4.68862 15.45735 18.89179 0.000697 -0.034592 0.013954 1.72658 12.73136 18.97800 0.025464 -0.012219 0.013547 0.14414 4.66069 16.63844 0.020502 0.038004 0.053560 3.75113 2.95352 15.29136 0.006413 -0.011585 0.016518 2.78114 -0.00159 18.97800 0.025464 -0.012219 0.013547 1.59095 9.64886 10.29768 -0.020294 0.028156 0.015495 7.66549 10.42206 11.14071 0.003749 -0.047284 -0.004489 3.01392 6.00345 15.56292 0.019670 -0.006982 -0.004983 4.72020 19.69577 9.72631 -0.006959 0.014617 -0.016659 2.79195 3.61293 18.30496 0.010963 0.018272 0.002720 0.53639 22.38182 10.29768 -0.020294 0.028156 0.015495 5.90127 16.02632 15.44059 0.004406 0.008577 0.006761 6.61093 23.15501 11.14071 0.003749 -0.047284 -0.004489 -0.27079 14.89789 14.55214 -0.015580 0.000485 -0.038279 1.95936 18.73640 15.56292 0.019670 -0.006982 -0.004983 5.77476 6.96282 9.72631 -0.006959 0.014617 -0.016659 1.73740 16.34589 18.30496 0.010963 0.018272 0.002720 4.34041 11.69792 20.04122 0.028769 -0.008702 -0.024227 6.95583 3.29336 15.44059 0.004406 0.008577 0.006761 0.78377 2.16494 14.55214 -0.015580 0.000485 -0.038279 3.28586 24.43088 20.04122 0.028769 -0.008702 -0.024227 ----------------------------------------------------------------------------------- total drift: 0.147487 -0.080779 0.089756 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.7320942629 eV energy without entropy= -1370.7320942629 energy(sigma->0) = -1370.73209426 d Force = 0.2651207E-01[ 0.233E-01, 0.297E-01] d Energy = 0.2683497E-01-0.323E-03 d Force =-0.2474173E+02[-0.247E+02,-0.248E+02] d Ewald =-0.2474174E+02 0.253E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026835 1 .order -0.026512 -0.029732 -0.023293 (g-gl).g = 0.285E+00 g.g = 0.278E+00 gl.gl = 0.158E+00 g(Force) = 0.278E+00 g(Stress)= 0.000E+00 ortho =-0.145E-01 gamma = 1.80980 trial = 0.11792 opt step = 0.47169 (harmonic = 0.54449) maximal distance =0.03989954 next E = -1370.773900 (d E = -0.06864) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4363879E-01 (-0.4129829E+01) number of electron 1119.9999950 magnetization augmentation part 70.0696090 magnetization free energy = -0.134991627176E+04 energy without entropy= -0.134991627176E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8550152E-01 (-0.9562825E-01) number of electron 1119.9999950 magnetization augmentation part 70.0750707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9210 0.9210 free energy = -0.135000177329E+04 energy without entropy= -0.135000177329E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4538100E-02 (-0.2285540E-02) number of electron 1119.9999950 magnetization augmentation part 70.0709346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 1.0078 1.6953 free energy = -0.134999723519E+04 energy without entropy= -0.134999723519E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1329927E-02 (-0.1729594E-02) number of electron 1119.9999950 magnetization augmentation part 70.0684380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 2.0308 0.9096 0.9096 free energy = -0.134999590526E+04 energy without entropy= -0.134999590526E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.6964024E-04 (-0.2945049E-03) number of electron 1119.9999950 magnetization augmentation part 70.0685326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3042 2.3346 1.0157 1.0157 0.8507 free energy = -0.134999583562E+04 energy without entropy= -0.134999583562E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4293495E-04 (-0.9330108E-04) number of electron 1119.9999950 magnetization augmentation part 70.0685326 magnetization free energy = -0.134999587855E+04 energy without entropy= -0.134999587855E+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 -43.4197 2 -42.7990 3 -43.4197 4 -42.8552 5 -42.9765 6 -42.8845 7 -42.9182 8 -42.7990 9 -42.5863 10 -42.8552 11 -42.9765 12 -42.9446 13 -42.8845 14 -42.9182 15 -42.5863 16 -42.9446 17 -98.1120 18 -98.8891 19 -98.6950 20 -97.9473 21 -98.1120 22 -98.5933 23 -98.8599 24 -98.8891 25 -98.6950 26 -97.9473 27 -98.7995 28 -98.5933 29 -98.8599 30 -98.6511 31 -98.7995 32 -98.6511 33 -77.7045 34 -77.9386 35 -77.9412 36 -77.2510 37 -78.8386 38 -77.7045 39 -78.1737 40 -78.5274 41 -78.4049 42 -78.3365 43 -77.5395 44 -78.3851 45 -78.3702 46 -77.2302 47 -78.5723 48 -78.0310 49 -77.7612 50 -77.9386 51 -78.2897 52 -78.4340 53 -77.9412 54 -78.2798 55 -78.6404 56 -78.4316 57 -78.3031 58 -77.6537 59 -77.2510 60 -77.8983 61 -78.1578 62 -79.0104 63 -78.7580 64 -78.8641 65 -78.8131 66 -78.6193 67 -78.4401 68 -77.9303 69 -78.8386 70 -79.2211 71 -79.4636 72 -78.6614 73 -78.7551 74 -78.9636 75 -77.7192 76 -78.1737 77 -78.5274 78 -78.2021 79 -78.4049 80 -78.3365 81 -77.5395 82 -78.3104 83 -78.3851 84 -78.3702 85 -77.2302 86 -78.3628 87 -78.5723 88 -78.0310 89 -77.7612 90 -78.4713 91 -78.2897 92 -78.4340 93 -78.3528 94 -78.2798 95 -78.6404 96 -78.3682 97 -78.4316 98 -78.3031 99 -77.6537 100 -78.2911 101 -77.8983 102 -78.1578 103 -77.9626 104 -79.0104 105 -78.9312 106 -78.4649 107 -78.4140 108 -78.7580 109 -78.8641 110 -78.8131 111 -78.5781 112 -78.6193 113 -78.4401 114 -77.9303 115 -78.7696 116 -79.2211 117 -79.4636 118 -79.3917 119 -78.6614 120 -78.7551 121 -78.9636 122 -78.6372 123 -77.7192 124 -78.6343 125 -78.2021 126 -78.3104 127 -78.3628 128 -78.4713 129 -78.3528 130 -78.3682 131 -78.2911 132 -77.9626 133 -78.9312 134 -78.4649 135 -78.4140 136 -78.5781 137 -78.7696 138 -79.3917 139 -78.6372 140 -78.6343 141 -42.5912 142 -42.2087 143 -42.2986 144 -42.5706 145 -42.0604 146 -42.1371 147 -41.3588 148 -41.8239 149 -42.3001 150 -42.9360 151 -41.9214 152 -41.9537 153 -41.6459 154 -42.3424 155 -41.7915 156 -41.2269 157 -42.5912 158 -42.8471 159 -43.0035 160 -42.2087 161 -42.5570 162 -42.8877 163 -41.7476 164 -42.2066 165 -43.1086 166 -42.1577 167 -42.1461 168 -41.6258 169 -41.4588 170 -41.6846 171 -42.2986 172 -42.5357 173 -42.5706 174 -42.6593 175 -41.5977 176 -42.5051 177 -42.0920 178 -40.7417 179 -42.0604 180 -42.1371 181 -41.3588 182 -41.6428 183 -41.8239 184 -42.3001 185 -42.9360 186 -42.0880 187 -41.9214 188 -41.9537 189 -41.6459 190 -41.8712 191 -42.3424 192 -41.7915 193 -41.2269 194 -42.1540 195 -42.8471 196 -43.0035 197 -43.0816 198 -42.5570 199 -42.8877 200 -42.7844 201 -41.7476 202 -42.2066 203 -43.1086 204 -42.1880 205 -42.1577 206 -42.1461 207 -41.6258 208 -42.0108 209 -41.4588 210 -42.2202 211 -41.6846 212 -42.2104 213 -42.5357 214 -42.6593 215 -41.5977 216 -42.5051 217 -42.0920 218 -40.7417 219 -41.6428 220 -42.0880 221 -41.8712 222 -42.1540 223 -43.0816 224 -42.7844 225 -42.1880 226 -42.0108 227 -42.2202 228 -42.2104 229 -39.3675 230 -38.5956 231 -38.8301 232 -38.6710 233 -38.7463 234 -39.3675 235 -39.0426 236 -38.5956 237 -38.7826 238 -38.8301 239 -38.6710 240 -38.7463 241 -38.7732 242 -39.0426 243 -38.7826 244 -38.7732 245 -96.6099 246 -96.4232 247 -97.0596 248 -96.9103 249 -96.6025 250 -96.6099 251 -97.4496 252 -96.4232 253 -97.0180 254 -97.0596 255 -96.9103 256 -96.6025 257 -96.1853 258 -97.4496 259 -97.0180 260 -96.1853 E-fermi : -3.4171 XC(G=0): -4.1982 alpha+bet : -3.4415 Fermi energy: -3.4170771363 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0700 2.00000 2 -32.0700 2.00000 3 -31.7589 2.00000 4 -31.7589 2.00000 5 -31.5595 2.00000 6 -31.5595 2.00000 7 -31.5174 2.00000 8 -31.5174 2.00000 9 -31.5030 2.00000 10 -31.5030 2.00000 11 -31.4693 2.00000 12 -31.4693 2.00000 13 -31.3978 2.00000 14 -31.3978 2.00000 15 -31.3200 2.00000 16 -31.3200 2.00000 17 -27.3052 2.00000 18 -27.3052 2.00000 19 -27.2938 2.00000 20 -27.2938 2.00000 21 -27.1801 2.00000 22 -27.1801 2.00000 23 -27.0700 2.00000 24 -27.0700 2.00000 25 -27.0590 2.00000 26 -27.0590 2.00000 27 -26.9357 2.00000 28 -26.9357 2.00000 29 -26.4532 2.00000 30 -26.4532 2.00000 31 -26.2475 2.00000 32 -26.2475 2.00000 33 -24.1210 2.00000 34 -24.1210 2.00000 35 -24.0825 2.00000 36 -24.0825 2.00000 37 -23.9228 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10.85497 -0.129236 -0.120857 0.037181 1.62982 11.64997 11.49669 0.044216 -0.060013 -0.071867 1.33605 11.60944 13.02245 -0.034645 0.031325 0.024038 6.99532 7.22712 11.33671 -0.061035 -0.010052 -0.046102 0.68538 18.15100 14.10143 0.020440 -0.029954 -0.010640 6.85999 0.18617 20.32414 0.028119 0.062059 0.043725 7.72921 8.51631 11.87022 -0.023283 -0.048895 0.018523 -0.11690 16.84797 13.66210 0.014022 0.003456 0.023283 7.47429 1.38739 21.22369 -0.021507 -0.002091 -0.089535 2.65640 7.83789 16.48352 0.057060 0.009851 0.006522 5.01165 17.63119 8.99756 0.038751 -0.016741 -0.010833 2.53194 5.59529 19.58044 0.010502 -0.028836 0.048125 1.38896 8.05926 17.33371 -0.028995 -0.006016 0.022983 6.42419 17.37409 8.39745 -0.055001 -0.026377 0.022984 1.45800 5.35653 20.64540 -0.077257 -0.092886 0.024465 8.63755 0.24258 10.55122 -0.028695 0.024501 -0.018183 7.73327 10.47743 13.79345 0.041003 0.012569 -0.052190 -0.60082 15.07613 11.56375 -0.265446 0.104321 -0.065926 7.10163 0.32746 10.85497 -0.129236 -0.120857 0.037181 6.23404 10.78126 13.50263 0.021373 0.031563 -0.015866 0.45789 14.07628 12.18169 0.086960 -0.096141 0.050339 1.04025 8.43670 11.81292 0.030540 0.026619 0.007964 6.62886 17.07304 13.82779 0.020255 0.021169 -0.012575 0.59174 1.14865 21.30048 -0.017192 -0.084094 0.070633 1.30019 8.35815 13.34904 -0.048494 -0.027559 -0.014741 6.24321 17.01988 12.31903 0.035813 -0.018207 -0.013533 0.74763 2.58447 20.65566 -0.056574 -0.010565 -0.074864 2.48376 8.15272 8.98352 0.029611 0.019418 0.015777 3.65835 7.20320 8.54807 -0.060795 0.033881 -0.001783 0.57526 24.38293 11.49669 0.044216 -0.060013 -0.071867 5.69841 14.23965 13.89891 0.026723 0.023865 -0.017235 0.28149 24.34239 13.02245 -0.034645 0.031325 0.024038 6.36961 12.86454 13.56366 -0.102133 -0.033593 0.105839 5.07513 19.14638 18.42036 0.034991 0.031050 -0.044000 -0.00493 21.52159 19.56932 -0.050732 -0.005151 0.055457 4.76583 20.69753 18.53100 0.003796 -0.017873 0.009402 0.17880 19.95554 20.00254 -0.102802 0.107421 -0.018701 5.94076 19.96008 11.33671 -0.061035 -0.010052 -0.046102 1.73993 5.41805 14.10143 0.020440 -0.029954 -0.010640 5.80543 12.91913 20.32414 0.028119 0.062059 0.043725 0.49899 14.98709 17.76889 -0.036561 -0.042622 0.038451 6.67465 21.24927 11.87022 -0.023283 -0.048895 0.018523 0.93766 4.11501 13.66210 0.014022 0.003456 0.023283 6.41973 14.12035 21.22369 -0.021507 -0.002091 -0.089535 -0.30753 14.32387 16.56597 0.009261 -0.015556 0.039710 1.60184 20.57084 16.48352 0.057060 0.009851 0.006522 6.06621 4.89823 8.99756 0.038751 -0.016741 -0.010833 1.47738 18.32825 19.58044 0.010502 -0.028836 0.048125 4.80739 10.28124 18.41426 0.005568 0.006817 -0.016380 0.33440 20.79221 17.33371 -0.028995 -0.006016 0.022983 7.47875 4.64114 8.39745 -0.055001 -0.026377 0.022984 0.40345 18.08949 20.64540 -0.077257 -0.092886 0.024465 6.28594 9.79146 18.46802 -0.025582 0.015172 -0.047554 6.67871 23.21039 13.79345 0.041003 0.012569 -0.052190 0.45374 2.34318 11.56375 -0.265446 0.104321 -0.065926 -0.32203 12.09320 15.08717 -0.017753 0.001047 0.055377 5.17948 23.51421 13.50263 0.021373 0.031563 -0.015866 1.51245 1.34332 12.18169 0.086960 -0.096141 0.050339 1.19449 12.50208 14.90124 -0.065752 0.007375 0.020729 -0.01431 21.16965 11.81292 0.030540 0.026619 0.007964 7.68342 4.34008 13.82779 0.020255 0.021169 -0.012575 -0.46281 13.88161 21.30048 -0.017192 -0.084094 0.070633 6.50295 14.49771 16.75318 0.054045 0.121030 0.048362 0.24563 21.09111 13.34904 -0.048494 -0.027559 -0.014741 7.29777 4.28693 12.31903 0.035813 -0.018207 -0.013533 -0.30693 15.31742 20.65566 -0.056574 -0.010565 -0.074864 6.13085 13.01207 17.01042 -0.014094 -0.091124 0.056968 1.42920 20.88568 8.98352 0.029611 0.019418 0.015777 5.03562 17.44372 16.73015 -0.027186 0.045119 0.027500 2.60379 19.93615 8.54807 -0.060795 0.033881 -0.001783 3.63498 18.11472 17.03267 -0.007979 -0.031952 0.034963 6.75297 1.50670 13.89891 0.026723 0.023865 -0.017235 7.42417 0.13158 13.56366 -0.102133 -0.033593 0.105839 6.12969 6.41342 18.42036 0.034991 0.031050 -0.044000 1.04963 8.78864 19.56932 -0.050732 -0.005151 0.055457 5.82039 7.96458 18.53100 0.003796 -0.017873 0.009402 1.23336 7.22258 20.00254 -0.102802 0.107421 -0.018701 1.55355 2.25414 17.76889 -0.036561 -0.042622 0.038451 0.74703 1.59092 16.56597 0.009261 -0.015556 0.039710 3.75284 23.01420 18.41426 0.005568 0.006817 -0.016380 5.23138 22.52441 18.46802 -0.025582 0.015172 -0.047554 -1.37659 24.82616 15.08717 -0.017753 0.001047 0.055377 0.13993 25.23504 14.90124 -0.065752 0.007375 0.020729 7.55750 1.76476 16.75318 0.054045 0.121030 0.048362 7.18541 0.27912 17.01042 -0.014094 -0.091124 0.056968 6.09018 4.71077 16.73015 -0.027186 0.045119 0.027500 4.68954 5.38176 17.03267 -0.007979 -0.031952 0.034963 8.83796 7.99590 9.15406 -0.011523 -0.020341 0.014053 4.69379 9.93224 10.30026 -0.011363 0.005136 0.005016 5.76630 6.67456 14.11302 0.017237 -0.014232 0.015913 1.87450 18.97583 11.26935 0.035249 0.015565 0.039362 5.74709 2.72790 18.88925 -0.017566 -0.044460 0.021584 7.78341 20.72886 9.15406 -0.011523 -0.020341 0.014053 -0.90462 17.39571 16.63229 0.011645 0.046780 0.063183 3.63924 22.66520 10.30026 -0.011363 0.005136 0.005016 2.69632 15.68707 15.29112 0.007769 -0.009697 0.012939 4.71174 19.40751 14.11302 0.017237 -0.014232 0.015913 2.92906 6.24288 11.26935 0.035249 0.015565 0.039362 4.69253 15.46085 18.88925 -0.017566 -0.044460 0.021584 1.73027 12.72752 18.98123 0.015271 -0.004495 0.010140 0.14994 4.66275 16.63229 0.011645 0.046780 0.063183 3.75088 2.95411 15.29112 0.007769 -0.009697 0.012939 2.78483 -0.00544 18.98123 0.015271 -0.004495 0.010140 1.58977 9.65067 10.29797 -0.015130 0.025750 0.012595 7.66395 10.41590 11.13600 0.009884 -0.041192 -0.005526 3.02277 6.00629 15.56158 0.015972 -0.004357 -0.001493 4.71816 19.69523 9.72760 -0.001121 0.008419 -0.024671 2.78748 3.61708 18.30408 0.031844 0.021818 0.006643 0.53521 22.38363 10.29797 -0.015130 0.025750 0.012595 5.89828 16.03172 15.43962 0.008503 0.017948 0.014474 6.60939 23.14885 11.13600 0.009884 -0.041192 -0.005526 -0.26828 14.89554 14.55186 -0.015796 0.007945 -0.047232 1.96821 18.73925 15.56158 0.015972 -0.004357 -0.001493 5.77271 6.96227 9.72760 -0.001121 0.008419 -0.024671 1.73292 16.35003 18.30408 0.031844 0.021818 0.006643 4.34377 11.69894 20.04343 0.028478 -0.018210 -0.026666 6.95284 3.29876 15.43962 0.008503 0.017948 0.014474 0.78628 2.16259 14.55186 -0.015796 0.007945 -0.047232 3.28921 24.43190 20.04343 0.028478 -0.018210 -0.026666 ----------------------------------------------------------------------------------- total drift: -0.104749 -0.168772 0.060241 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.7716033074 eV energy without entropy= -1370.7716033074 energy(sigma->0) = -1370.77160331 d Force = 0.3838525E-01[ 0.689E-02, 0.699E-01] d Energy = 0.3950904E-01-0.112E-02 d Force =-0.7356287E+02[-0.731E+02,-0.741E+02] d Ewald =-0.7356289E+02 0.233E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1716930E-01 (-0.1497198E+00) number of electron 1119.9999954 magnetization augmentation part 70.0619592 magnetization free energy = -0.135001300491E+04 energy without entropy= -0.135001300491E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3255832E-02 (-0.3961677E-02) number of electron 1119.9999954 magnetization augmentation part 70.0645501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0324 1.0324 free energy = -0.135001626075E+04 energy without entropy= -0.135001626075E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3228281E-03 (-0.1278307E-03) number of electron 1119.9999954 magnetization augmentation part 70.0629452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5485 1.0544 2.0425 free energy = -0.135001593792E+04 energy without entropy= -0.135001593792E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.3912603E-05 (-0.7614071E-04) number of electron 1119.9999954 magnetization augmentation part 70.0629452 magnetization free energy = -0.135001593401E+04 energy without entropy= -0.135001593401E+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 -43.4182 2 -42.8002 3 -43.4182 4 -42.8533 5 -42.9757 6 -42.8852 7 -42.9162 8 -42.8002 9 -42.5927 10 -42.8533 11 -42.9757 12 -42.9448 13 -42.8852 14 -42.9162 15 -42.5927 16 -42.9448 17 -98.1223 18 -98.8918 19 -98.7069 20 -97.9401 21 -98.1223 22 -98.5954 23 -98.8676 24 -98.8918 25 -98.7069 26 -97.9401 27 -98.7995 28 -98.5954 29 -98.8676 30 -98.6526 31 -98.7995 32 -98.6526 33 -77.7142 34 -77.9420 35 -77.9414 36 -77.2582 37 -78.8330 38 -77.7142 39 -78.1716 40 -78.5346 41 -78.4069 42 -78.3477 43 -77.5277 44 -78.3907 45 -78.3861 46 -77.2222 47 -78.5666 48 -78.0161 49 -77.7685 50 -77.9420 51 -78.2860 52 -78.4366 53 -77.9414 54 -78.2793 55 -78.6314 56 -78.4366 57 -78.3121 58 -77.6662 59 -77.2582 60 -77.9070 61 -78.1744 62 -79.0063 63 -78.7577 64 -78.8673 65 -78.8156 66 -78.6173 67 -78.4408 68 -77.9212 69 -78.8330 70 -79.2218 71 -79.4519 72 -78.6627 73 -78.7541 74 -78.9612 75 -77.7224 76 -78.1716 77 -78.5346 78 -78.2019 79 -78.4069 80 -78.3477 81 -77.5277 82 -78.3146 83 -78.3907 84 -78.3861 85 -77.2222 86 -78.3626 87 -78.5666 88 -78.0161 89 -77.7685 90 -78.4657 91 -78.2860 92 -78.4366 93 -78.3572 94 -78.2793 95 -78.6314 96 -78.3661 97 -78.4366 98 -78.3121 99 -77.6662 100 -78.2939 101 -77.9070 102 -78.1744 103 -77.9611 104 -79.0063 105 -78.9311 106 -78.4642 107 -78.4143 108 -78.7577 109 -78.8673 110 -78.8156 111 -78.5859 112 -78.6173 113 -78.4408 114 -77.9212 115 -78.7676 116 -79.2218 117 -79.4519 118 -79.3923 119 -78.6627 120 -78.7541 121 -78.9612 122 -78.6385 123 -77.7224 124 -78.6327 125 -78.2019 126 -78.3146 127 -78.3626 128 -78.4657 129 -78.3572 130 -78.3661 131 -78.2939 132 -77.9611 133 -78.9311 134 -78.4642 135 -78.4143 136 -78.5859 137 -78.7676 138 -79.3923 139 -78.6385 140 -78.6327 141 -42.5902 142 -42.1718 143 -42.2848 144 -42.5685 145 -42.0428 146 -42.1439 147 -41.3702 148 -41.8377 149 -42.2979 150 -42.9473 151 -41.9190 152 -41.9562 153 -41.6407 154 -42.3393 155 -41.8000 156 -41.2017 157 -42.5902 158 -42.8407 159 -42.9520 160 -42.1718 161 -42.5607 162 -42.8573 163 -41.7493 164 -42.2087 165 -43.0935 166 -42.1632 167 -42.1465 168 -41.6189 169 -41.4567 170 -41.6932 171 -42.2848 172 -42.5303 173 -42.5685 174 -42.6637 175 -41.5947 176 -42.5167 177 -42.0862 178 -40.7522 179 -42.0428 180 -42.1439 181 -41.3702 182 -41.6546 183 -41.8377 184 -42.2979 185 -42.9473 186 -42.1083 187 -41.9190 188 -41.9562 189 -41.6407 190 -41.8781 191 -42.3393 192 -41.8000 193 -41.2017 194 -42.1545 195 -42.8407 196 -42.9520 197 -43.0783 198 -42.5607 199 -42.8573 200 -42.7922 201 -41.7493 202 -42.2087 203 -43.0935 204 -42.1890 205 -42.1632 206 -42.1465 207 -41.6189 208 -42.0062 209 -41.4567 210 -42.2238 211 -41.6932 212 -42.2139 213 -42.5303 214 -42.6637 215 -41.5947 216 -42.5167 217 -42.0862 218 -40.7522 219 -41.6546 220 -42.1083 221 -41.8781 222 -42.1545 223 -43.0783 224 -42.7922 225 -42.1890 226 -42.0062 227 -42.2238 228 -42.2139 229 -39.3661 230 -38.5955 231 -38.8318 232 -38.6751 233 -38.7478 234 -39.3661 235 -39.0450 236 -38.5955 237 -38.7843 238 -38.8318 239 -38.6751 240 -38.7478 241 -38.7748 242 -39.0450 243 -38.7843 244 -38.7748 245 -96.6110 246 -96.4205 247 -97.0587 248 -96.9144 249 -96.6015 250 -96.6110 251 -97.4498 252 -96.4205 253 -97.0162 254 -97.0587 255 -96.9144 256 -96.6015 257 -96.1822 258 -97.4498 259 -97.0162 260 -96.1822 E-fermi : -3.4226 XC(G=0): -4.2022 alpha+bet : -3.4415 Fermi energy: -3.4225935299 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0687 2.00000 2 -32.0687 2.00000 3 -31.7613 2.00000 4 -31.7613 2.00000 5 -31.5611 2.00000 6 -31.5611 2.00000 7 -31.5190 2.00000 8 -31.5190 2.00000 9 -31.5045 2.00000 10 -31.5045 2.00000 11 -31.4707 2.00000 12 -31.4707 2.00000 13 -31.4019 2.00000 14 -31.4019 2.00000 15 -31.3199 2.00000 16 -31.3199 2.00000 17 -27.2993 2.00000 18 -27.2993 2.00000 19 -27.2920 2.00000 20 -27.2920 2.00000 21 -27.1787 2.00000 22 -27.1787 2.00000 23 -27.0551 2.00000 24 -27.0551 2.00000 25 -27.0549 2.00000 26 -27.0549 2.00000 27 -26.9321 2.00000 28 -26.9321 2.00000 29 -26.4472 2.00000 30 -26.4472 2.00000 31 -26.2658 2.00000 32 -26.2658 2.00000 33 -24.1040 2.00000 34 -24.1040 2.00000 35 -24.0663 2.00000 36 -24.0663 2.00000 37 -23.9229 2.00000 38 -23.9229 2.00000 39 -23.6266 2.00000 40 -23.6253 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6.04603 13.05982 10.85549 -0.031037 -0.044116 0.007671 1.62994 11.65018 11.49672 0.046888 -0.041602 -0.036724 1.33693 11.60895 13.02357 -0.033573 0.029899 0.021370 6.99537 7.22590 11.33565 -0.021609 0.011023 -0.003221 0.68618 18.15140 14.10141 0.031821 -0.024114 0.001891 6.86096 0.18647 20.32397 0.008061 0.041352 0.042934 7.72902 8.51514 11.86988 -0.017141 -0.000260 0.011850 -0.11585 16.84812 13.66254 0.014976 0.009534 0.021948 7.47233 1.38861 21.22190 -0.024146 0.018764 -0.048867 2.65699 7.83802 16.48463 0.051227 0.012625 0.010317 5.01184 17.63166 8.99625 0.039319 -0.019712 -0.009589 2.53236 5.59352 19.58319 0.014555 -0.033612 0.037628 1.38773 8.05856 17.33338 -0.030197 -0.008244 0.022283 6.42397 17.37371 8.39744 -0.011069 -0.004221 0.012005 1.45406 5.35671 20.64548 -0.035027 -0.055650 0.006260 8.63724 0.24247 10.55088 -0.009514 0.016563 -0.021389 7.73340 10.47823 13.79217 0.016786 0.026644 -0.040992 -0.60510 15.07665 11.56090 -0.121738 0.012319 -0.094157 7.10059 0.32686 10.85549 -0.031037 -0.044116 0.007671 6.23387 10.78113 13.50201 0.006900 0.029006 -0.027307 0.45549 14.07292 12.18135 0.062854 -0.049985 -0.015919 1.04016 8.43743 11.81275 0.032135 0.031293 0.003357 6.62971 17.07295 13.82764 0.019058 0.017171 -0.007735 0.59140 1.14791 21.30043 -0.004515 -0.054646 0.026625 1.29951 8.35839 13.34879 -0.039187 -0.016301 -0.000760 6.24440 17.01916 12.31891 0.025774 -0.028404 -0.022542 0.74744 2.58483 20.65423 -0.056655 -0.008989 -0.064707 2.48323 8.15237 8.98457 0.027500 0.000008 0.009413 3.65630 7.20335 8.54672 -0.043594 0.027523 -0.005597 0.57538 24.38313 11.49672 0.046888 -0.041602 -0.036724 5.69909 14.24046 13.89797 0.027254 0.007037 -0.028800 0.28237 24.34190 13.02357 -0.033573 0.029899 0.021370 6.36809 12.86278 13.56888 -0.078781 -0.051226 0.113164 5.07421 19.14694 18.41839 0.033421 0.026681 -0.044327 -0.00562 21.52127 19.57051 -0.018264 0.034179 0.043791 4.76497 20.69823 18.53143 0.014949 -0.030420 0.014491 0.17956 19.95514 20.00064 -0.069092 0.080531 -0.008896 5.94081 19.95885 11.33565 -0.021609 0.011023 -0.003221 1.74074 5.41845 14.10141 0.031821 -0.024114 0.001891 5.80640 12.91942 20.32397 0.008061 0.041352 0.042934 0.49905 14.98682 17.76868 -0.021135 -0.024934 0.037926 6.67446 21.24809 11.86988 -0.017141 -0.000260 0.011850 0.93871 4.11516 13.66254 0.014976 0.009534 0.021948 6.41777 14.12156 21.22190 -0.024146 0.018764 -0.048867 -0.30762 14.32356 16.56662 0.002957 -0.007497 -0.014274 1.60243 20.57097 16.48463 0.051227 0.012625 0.010317 6.06640 4.89871 8.99625 0.039319 -0.019712 -0.009589 1.47780 18.32647 19.58319 0.014555 -0.033612 0.037628 4.80764 10.28232 18.41359 -0.011989 0.022598 -0.000200 0.33317 20.79152 17.33338 -0.030197 -0.008244 0.022283 7.47853 4.64076 8.39744 -0.011069 -0.004221 0.012005 0.39950 18.08966 20.64548 -0.035027 -0.055650 0.006260 6.28569 9.79161 18.46699 -0.018278 0.016036 -0.037393 6.67884 23.21118 13.79217 0.016786 0.026644 -0.040992 0.44945 2.34369 11.56090 -0.121738 0.012319 -0.094157 -0.32257 12.09208 15.08747 -0.000061 -0.006890 0.052059 5.17931 23.51408 13.50201 0.006900 0.029006 -0.027307 1.51005 1.33997 12.18135 0.062854 -0.049985 -0.015919 1.19316 12.50269 14.90187 -0.051483 0.023766 0.020580 -0.01440 21.17038 11.81275 0.032135 0.031293 0.003357 7.68427 4.34000 13.82764 0.019058 0.017171 -0.007735 -0.46316 13.88087 21.30043 -0.004515 -0.054646 0.026625 6.50358 14.49972 16.75380 0.043597 0.106174 0.037076 0.24496 21.09134 13.34879 -0.039187 -0.016301 -0.000760 7.29895 4.28621 12.31891 0.025774 -0.028404 -0.022542 -0.30712 15.31779 20.65423 -0.056655 -0.008989 -0.064707 6.13050 13.01128 17.01141 -0.009080 -0.065688 0.048610 1.42867 20.88532 8.98457 0.027500 0.000008 0.009413 5.03563 17.44461 16.73123 -0.022894 0.038970 0.017447 2.60174 19.93631 8.54672 -0.043594 0.027523 -0.005597 3.63461 18.11434 17.03391 -0.019727 -0.030207 0.027812 6.75365 1.50750 13.89797 0.027254 0.007037 -0.028800 7.42265 0.12983 13.56888 -0.078781 -0.051226 0.113164 6.12877 6.41398 18.41839 0.033421 0.026681 -0.044327 1.04893 8.78832 19.57051 -0.018264 0.034179 0.043791 5.81953 7.96528 18.53143 0.014949 -0.030420 0.014491 1.23412 7.22218 20.00064 -0.069092 0.080531 -0.008896 1.55361 2.25387 17.76868 -0.021135 -0.024934 0.037926 0.74694 1.59061 16.56662 0.002957 -0.007497 -0.014274 3.75308 23.01528 18.41359 -0.011989 0.022598 -0.000200 5.23113 22.52456 18.46699 -0.018278 0.016036 -0.037393 -1.37713 24.82504 15.08747 -0.000061 -0.006890 0.052059 0.13860 25.23564 14.90187 -0.051483 0.023766 0.020580 7.55814 1.76676 16.75380 0.043597 0.106174 0.037076 7.18506 0.27832 17.01141 -0.009080 -0.065688 0.048610 6.09019 4.71166 16.73123 -0.022894 0.038970 0.017447 4.68917 5.38139 17.03391 -0.019727 -0.030207 0.027812 8.83838 7.99537 9.15404 -0.011135 -0.020454 0.012514 4.69368 9.93220 10.30095 -0.010885 0.005180 0.006068 5.76692 6.67461 14.11176 0.017742 -0.010276 0.018282 1.87518 18.97564 11.26925 0.032667 0.016935 0.038462 5.74749 2.72799 18.88909 -0.019446 -0.043056 0.023297 7.78382 20.72832 9.15404 -0.011135 -0.020454 0.012514 -0.90369 17.39642 16.63199 0.011197 0.047843 0.062959 3.63912 22.66516 10.30095 -0.010885 0.005180 0.006068 2.69635 15.68706 15.29120 0.007488 -0.010718 0.014755 4.71237 19.40756 14.11176 0.017742 -0.010276 0.018282 2.92973 6.24269 11.26925 0.032667 0.016935 0.038462 4.69293 15.46095 18.88909 -0.019446 -0.043056 0.023297 1.73093 12.72693 18.98179 0.015245 -0.005618 0.009640 0.15087 4.66347 16.63199 0.011197 0.047843 0.062959 3.75091 2.95411 15.29120 0.007488 -0.010718 0.014755 2.78549 -0.00602 18.98179 0.015245 -0.005618 0.009640 1.58946 9.65116 10.29813 -0.012380 0.025007 0.010581 7.66382 10.41465 11.13528 0.009973 -0.034471 -0.005042 3.02418 6.00666 15.56138 0.014119 -0.004617 -0.000358 4.71785 19.69523 9.72756 0.001393 0.007762 -0.021980 2.78713 3.61787 18.30401 0.034133 0.019003 0.007513 0.53491 22.38412 10.29813 -0.012380 0.025007 0.010581 5.89793 16.03265 15.43961 0.010558 0.017208 0.015233 6.60926 23.14760 11.13528 0.009973 -0.034471 -0.005042 -0.26807 14.89528 14.55139 -0.015857 0.009852 -0.048164 1.96962 18.73961 15.56138 0.014119 -0.004617 -0.000358 5.77241 6.96227 9.72756 0.001393 0.007762 -0.021980 1.73257 16.35082 18.30401 0.034133 0.019003 0.007513 4.34451 11.69892 20.04350 0.024748 -0.019460 -0.026288 6.95249 3.29969 15.43961 0.010558 0.017208 0.015233 0.78649 2.16232 14.55139 -0.015857 0.009852 -0.048164 3.28995 24.43188 20.04350 0.024748 -0.019460 -0.026288 ----------------------------------------------------------------------------------- total drift: -0.154826 -0.090557 -0.016718 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.7942302504 eV energy without entropy= -1370.7942302504 energy(sigma->0) = -1370.79423025 d Force = 0.2207089E-01[ 0.170E-01, 0.271E-01] d Energy = 0.2262694E-01-0.556E-03 d Force =-0.9382704E+01[-0.939E+01,-0.937E+01] d Ewald =-0.9382722E+01 0.178E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022627 1 .order -0.022071 -0.027150 -0.016992 (g-gl).g = 0.743E-01 g.g = 0.139E+00 gl.gl = 0.278E+00 g(Force) = 0.139E+00 g(Stress)= 0.000E+00 ortho = 0.195E-01 gamma = 0.26675 trial = 0.18868 opt step = 0.37886 (harmonic = 0.50429) maximal distance =0.01048294 next E = -1370.803364 (d E = -0.03176) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7538264E-02 (-0.1522914E+00) number of electron 1119.9999958 magnetization augmentation part 70.0553872 magnetization free energy = -0.135002347618E+04 energy without entropy= -0.135002347618E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.3313010E-02 (-0.4077646E-02) number of electron 1119.9999958 magnetization augmentation part 70.0582019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0451 1.0451 free energy = -0.135002678919E+04 energy without entropy= -0.135002678919E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3668548E-03 (-0.1331143E-03) number of electron 1119.9999958 magnetization augmentation part 70.0564941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 1.0476 2.0315 free energy = -0.135002642234E+04 energy without entropy= -0.135002642234E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3139641E-04 (-0.8134594E-04) number of electron 1119.9999958 magnetization augmentation part 70.0564941 magnetization free energy = -0.135002639094E+04 energy without entropy= -0.135002639094E+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 -43.4178 2 -42.8033 3 -43.4178 4 -42.8516 5 -42.9739 6 -42.8866 7 -42.9145 8 -42.8033 9 -42.6009 10 -42.8516 11 -42.9739 12 -42.9463 13 -42.8866 14 -42.9145 15 -42.6009 16 -42.9463 17 -98.1308 18 -98.8953 19 -98.7150 20 -97.9367 21 -98.1308 22 -98.5980 23 -98.8745 24 -98.8953 25 -98.7150 26 -97.9367 27 -98.8007 28 -98.5980 29 -98.8745 30 -98.6542 31 -98.8007 32 -98.6542 33 -77.7236 34 -77.9505 35 -77.9443 36 -77.2631 37 -78.8280 38 -77.7236 39 -78.1718 40 -78.5413 41 -78.4134 42 -78.3608 43 -77.5187 44 -78.3975 45 -78.4026 46 -77.2135 47 -78.5589 48 -77.9949 49 -77.7752 50 -77.9505 51 -78.2840 52 -78.4395 53 -77.9443 54 -78.2787 55 -78.6245 56 -78.4421 57 -78.3236 58 -77.6776 59 -77.2631 60 -77.9161 61 -78.1922 62 -79.0025 63 -78.7589 64 -78.8712 65 -78.8193 66 -78.6152 67 -78.4396 68 -77.9117 69 -78.8280 70 -79.2235 71 -79.4428 72 -78.6645 73 -78.7550 74 -78.9607 75 -77.7260 76 -78.1718 77 -78.5413 78 -78.2000 79 -78.4134 80 -78.3608 81 -77.5187 82 -78.3212 83 -78.3975 84 -78.4026 85 -77.2135 86 -78.3606 87 -78.5589 88 -77.9949 89 -77.7752 90 -78.4598 91 -78.2840 92 -78.4395 93 -78.3599 94 -78.2787 95 -78.6245 96 -78.3679 97 -78.4421 98 -78.3236 99 -77.6776 100 -78.2988 101 -77.9161 102 -78.1922 103 -77.9609 104 -79.0025 105 -78.9312 106 -78.4605 107 -78.4136 108 -78.7589 109 -78.8712 110 -78.8193 111 -78.5938 112 -78.6152 113 -78.4396 114 -77.9117 115 -78.7677 116 -79.2235 117 -79.4428 118 -79.3942 119 -78.6645 120 -78.7550 121 -78.9607 122 -78.6383 123 -77.7260 124 -78.6352 125 -78.2000 126 -78.3212 127 -78.3606 128 -78.4598 129 -78.3599 130 -78.3679 131 -78.2988 132 -77.9609 133 -78.9312 134 -78.4605 135 -78.4136 136 -78.5938 137 -78.7677 138 -79.3942 139 -78.6383 140 -78.6352 141 -42.5902 142 -42.1342 143 -42.2718 144 -42.5656 145 -42.0254 146 -42.1525 147 -41.3826 148 -41.8538 149 -42.2981 150 -42.9601 151 -41.9172 152 -41.9561 153 -41.6365 154 -42.3357 155 -41.8056 156 -41.1747 157 -42.5902 158 -42.8347 159 -42.9017 160 -42.1342 161 -42.5657 162 -42.8294 163 -41.7523 164 -42.2121 165 -43.0799 166 -42.1705 167 -42.1481 168 -41.6148 169 -41.4534 170 -41.7015 171 -42.2718 172 -42.5257 173 -42.5656 174 -42.6678 175 -41.5918 176 -42.5295 177 -42.0804 178 -40.7619 179 -42.0254 180 -42.1525 181 -41.3826 182 -41.6675 183 -41.8538 184 -42.2981 185 -42.9601 186 -42.1304 187 -41.9172 188 -41.9561 189 -41.6365 190 -41.8859 191 -42.3357 192 -41.8056 193 -41.1747 194 -42.1562 195 -42.8347 196 -42.9017 197 -43.0755 198 -42.5657 199 -42.8294 200 -42.8010 201 -41.7523 202 -42.2121 203 -43.0799 204 -42.1907 205 -42.1705 206 -42.1481 207 -41.6148 208 -42.0026 209 -41.4534 210 -42.2299 211 -41.7015 212 -42.2191 213 -42.5257 214 -42.6678 215 -41.5918 216 -42.5295 217 -42.0804 218 -40.7619 219 -41.6675 220 -42.1304 221 -41.8859 222 -42.1562 223 -43.0755 224 -42.8010 225 -42.1907 226 -42.0026 227 -42.2299 228 -42.2191 229 -39.3633 230 -38.5963 231 -38.8360 232 -38.6806 233 -38.7498 234 -39.3633 235 -39.0483 236 -38.5963 237 -38.7872 238 -38.8360 239 -38.6806 240 -38.7498 241 -38.7766 242 -39.0483 243 -38.7872 244 -38.7766 245 -96.6123 246 -96.4183 247 -97.0593 248 -96.9174 249 -96.6013 250 -96.6123 251 -97.4513 252 -96.4183 253 -97.0157 254 -97.0593 255 -96.9174 256 -96.6013 257 -96.1797 258 -97.4513 259 -97.0157 260 -96.1797 E-fermi : -3.4267 XC(G=0): -4.2044 alpha+bet : -3.4415 Fermi energy: -3.4266811108 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0660 2.00000 2 -32.0660 2.00000 3 -31.7646 2.00000 4 -31.7646 2.00000 5 -31.5654 2.00000 6 -31.5654 2.00000 7 -31.5220 2.00000 8 -31.5220 2.00000 9 -31.5062 2.00000 10 -31.5062 2.00000 11 -31.4727 2.00000 12 -31.4727 2.00000 13 -31.4074 2.00000 14 -31.4074 2.00000 15 -31.3207 2.00000 16 -31.3207 2.00000 17 -27.2936 2.00000 18 -27.2936 2.00000 19 -27.2912 2.00000 20 -27.2912 2.00000 21 -27.1782 2.00000 22 -27.1782 2.00000 23 -27.0513 2.00000 24 -27.0513 2.00000 25 -27.0384 2.00000 26 -27.0384 2.00000 27 -26.9293 2.00000 28 -26.9293 2.00000 29 -26.4412 2.00000 30 -26.4412 2.00000 31 -26.2859 2.00000 32 -26.2859 2.00000 33 -24.1003 2.00000 34 -24.1003 2.00000 35 -24.0397 2.00000 36 -24.0397 2.00000 37 -23.9239 2.00000 38 -23.9239 2.00000 39 -23.6223 2.00000 40 -23.6208 2.00000 41 -23.6114 2.00000 42 -23.6105 2.00000 43 -23.5924 2.00000 44 -23.5910 2.00000 45 -23.5794 2.00000 46 -23.5752 2.00000 47 -23.5736 2.00000 48 -23.5703 2.00000 49 -23.4643 2.00000 50 -23.4642 2.00000 51 -23.4450 2.00000 52 -23.4448 2.00000 53 -23.4229 2.00000 54 -23.4228 2.00000 55 -23.3933 2.00000 56 -23.3928 2.00000 57 -23.3613 2.00000 58 -23.3612 2.00000 59 -23.3584 2.00000 60 -23.3582 2.00000 61 -23.3380 2.00000 62 -23.3374 2.00000 63 -23.2639 2.00000 64 -23.2636 2.00000 65 -23.2123 2.00000 66 -23.2122 2.00000 67 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-0.032491 -0.010441 0.021533 6.42374 17.37333 8.39742 0.033426 0.018566 0.000297 1.45008 5.35689 20.64556 0.006132 -0.019199 -0.011774 8.63693 0.24235 10.55053 0.008930 0.009349 -0.025210 7.73353 10.47902 13.79089 -0.007649 0.040942 -0.030663 -0.60943 15.07717 11.55803 0.018559 -0.077737 -0.122519 7.09953 0.32626 10.85602 0.064119 0.031139 -0.021549 6.23370 10.78100 13.50138 -0.008302 0.026684 -0.039559 0.45307 14.06954 12.18100 0.038751 -0.003943 -0.082989 1.04008 8.43816 11.81257 0.033459 0.036728 -0.002197 6.63057 17.07287 13.82748 0.017365 0.013206 -0.003339 0.59105 1.14717 21.30038 0.007726 -0.025135 -0.017639 1.29883 8.35862 13.34854 -0.030156 -0.004522 0.012749 6.24559 17.01844 12.31879 0.015374 -0.038723 -0.032417 0.74724 2.58520 20.65278 -0.057145 -0.006870 -0.055233 2.48270 8.15201 8.98563 0.024836 -0.019545 0.002191 3.65423 7.20351 8.54536 -0.027220 0.021206 -0.009774 0.57549 24.38334 11.49675 0.049068 -0.023262 -0.001855 5.69978 14.24127 13.89702 0.027424 -0.009880 -0.040846 0.28326 24.34141 13.02469 -0.032932 0.028063 0.019019 6.36656 12.86102 13.57414 -0.055976 -0.068033 0.119420 5.07329 19.14750 18.41641 0.031202 0.021860 -0.045035 -0.00632 21.52095 19.57171 0.013955 0.073993 0.031498 4.76410 20.69894 18.53185 0.025280 -0.042771 0.019048 0.18033 19.95473 19.99873 -0.034666 0.052674 0.000828 5.94086 19.95762 11.33459 0.016630 0.032298 0.038825 1.74155 5.41885 14.10140 0.043149 -0.017960 0.014400 5.80739 12.91972 20.32380 -0.013561 0.019770 0.041580 0.49911 14.98655 17.76847 -0.005766 -0.006721 0.036872 6.67428 21.24691 11.86953 -0.011352 0.049319 0.004299 0.93976 4.11531 13.66299 0.015725 0.015881 0.020458 6.41581 14.12279 21.22010 -0.027542 0.040173 -0.008687 -0.30771 14.32325 16.56728 -0.003703 0.000917 -0.069023 1.60303 20.57110 16.48575 0.044624 0.015750 0.013857 6.06659 4.89919 8.99492 0.039625 -0.022818 -0.008982 1.47822 18.32468 19.58597 0.017665 -0.037718 0.027131 4.80789 10.28341 18.41292 -0.030616 0.039207 0.015637 0.33193 20.79082 17.33304 -0.032491 -0.010441 0.021533 7.47830 4.64038 8.39742 0.033426 0.018566 0.000297 0.39552 18.08984 20.64556 0.006132 -0.019199 -0.011774 6.28544 9.79176 18.46596 -0.011350 0.017297 -0.027172 6.67897 23.21198 13.79089 -0.007649 0.040942 -0.030663 0.44513 2.34421 11.55803 0.018559 -0.077737 -0.122519 -0.32312 12.09095 15.08776 0.017779 -0.014749 0.048305 5.17914 23.51395 13.50138 -0.008302 0.026684 -0.039559 1.50763 1.33658 12.18100 0.038751 -0.003943 -0.082989 1.19183 12.50329 14.90250 -0.037233 0.040304 0.020290 -0.01448 21.17112 11.81257 0.033459 0.036728 -0.002197 7.68513 4.33991 13.82748 0.017365 0.013206 -0.003339 -0.46350 13.88012 21.30038 0.007726 -0.025135 -0.017639 6.50422 14.50174 16.75443 0.032084 0.091492 0.024873 0.24428 21.09158 13.34854 -0.030156 -0.004522 0.012749 7.30014 4.28548 12.31879 0.015374 -0.038723 -0.032417 -0.30732 15.31816 20.65278 -0.057145 -0.006870 -0.055233 6.13015 13.01048 17.01242 -0.004744 -0.039858 0.039218 1.42814 20.88496 8.98563 0.024836 -0.019545 0.002191 5.03563 17.44551 16.73231 -0.019852 0.034040 0.008323 2.59967 19.93646 8.54536 -0.027220 0.021206 -0.009774 3.63423 18.11396 17.03515 -0.031179 -0.028550 0.020761 6.75434 1.50832 13.89702 0.027424 -0.009880 -0.040846 7.42112 0.12806 13.57414 -0.055976 -0.068033 0.119420 6.12784 6.41454 18.41641 0.031202 0.021860 -0.045035 1.04824 8.78800 19.57171 0.013955 0.073993 0.031498 5.81866 7.96598 18.53185 0.025280 -0.042771 0.019048 1.23489 7.22178 19.99873 -0.034666 0.052674 0.000828 1.55366 2.25360 17.76847 -0.005766 -0.006721 0.036872 0.74684 1.59029 16.56728 -0.003703 0.000917 -0.069023 3.75333 23.01637 18.41292 -0.030616 0.039207 0.015637 5.23088 22.52472 18.46596 -0.011350 0.017297 -0.027172 -1.37768 24.82391 15.08776 0.017779 -0.014749 0.048305 0.13727 25.23625 14.90250 -0.037233 0.040304 0.020290 7.55877 1.76878 16.75443 0.032084 0.091492 0.024873 7.18471 0.27752 17.01242 -0.004744 -0.039858 0.039218 6.09019 4.71256 16.73231 -0.019852 0.034040 0.008323 4.68879 5.38101 17.03515 -0.031179 -0.028550 0.020761 8.83880 7.99482 9.15401 -0.010449 -0.022747 0.009892 4.69356 9.93216 10.30164 -0.010591 0.003842 0.005209 5.76756 6.67466 14.11049 0.017464 -0.007505 0.019827 1.87586 18.97545 11.26916 0.032593 0.019236 0.037229 5.74789 2.72809 18.88893 -0.022087 -0.040990 0.023939 7.78424 20.72778 9.15401 -0.010449 -0.022747 0.009892 -0.90275 17.39715 16.63169 0.010695 0.049719 0.061580 3.63900 22.66512 10.30164 -0.010591 0.003842 0.005209 2.69638 15.68706 15.29128 0.006790 -0.011289 0.015050 4.71300 19.40761 14.11049 0.017464 -0.007505 0.019827 2.93042 6.24249 11.26916 0.032593 0.019236 0.037229 4.69333 15.46104 18.88893 -0.022087 -0.040990 0.023939 1.73160 12.72634 18.98234 0.013144 -0.006994 0.008427 0.15181 4.66419 16.63169 0.010695 0.049719 0.061580 3.75094 2.95410 15.29128 0.006790 -0.011289 0.015050 2.78616 -0.00662 18.98234 0.013144 -0.006994 0.008427 1.58916 9.65166 10.29829 -0.010125 0.024795 0.008728 7.66369 10.41339 11.13455 0.009209 -0.029105 -0.005596 3.02559 6.00703 15.56117 0.014026 -0.004491 -0.000842 4.71755 19.69523 9.72752 0.002955 0.007859 -0.018346 2.78678 3.61866 18.30395 0.034966 0.017132 0.007489 0.53460 22.38461 10.29829 -0.010125 0.024795 0.008728 5.89758 16.03359 15.43960 0.011488 0.018305 0.015439 6.60913 23.14634 11.13455 0.009209 -0.029105 -0.005596 -0.26786 14.89502 14.55092 -0.015933 0.012101 -0.050083 1.97104 18.73998 15.56117 0.014026 -0.004491 -0.000842 5.77211 6.96227 9.72752 0.002955 0.007859 -0.018346 1.73223 16.35162 18.30395 0.034966 0.017132 0.007489 4.34525 11.69890 20.04357 0.021533 -0.020182 -0.026093 6.95214 3.30063 15.43960 0.011488 0.018305 0.015439 0.78670 2.16206 14.55092 -0.015933 0.012101 -0.050083 3.29069 24.43186 20.04357 0.021533 -0.020182 -0.026093 ----------------------------------------------------------------------------------- total drift: -0.093027 -0.071638 0.019381 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.8072828818 eV energy without entropy= -1370.8072828818 energy(sigma->0) = -1370.80728288 d Force = 0.1232303E-01[ 0.752E-02, 0.171E-01] d Energy = 0.1305263E-01-0.730E-03 d Force =-0.9478514E+01[-0.949E+01,-0.947E+01] d Ewald =-0.9478535E+01 0.209E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1947323E-01 (-0.6072558E+00) number of electron 1119.9999967 magnetization augmentation part 70.0419108 magnetization free energy = -0.135000694910E+04 energy without entropy= -0.135000694910E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1301437E-01 (-0.1609485E-01) number of electron 1119.9999967 magnetization augmentation part 70.0476342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0206 1.0206 free energy = -0.135001996348E+04 energy without entropy= -0.135001996348E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1480111E-02 (-0.5156507E-03) number of electron 1119.9999967 magnetization augmentation part 70.0439072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5436 1.0520 2.0352 free energy = -0.135001848336E+04 energy without entropy= -0.135001848336E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2435858E-03 (-0.3304171E-03) number of electron 1119.9999967 magnetization augmentation part 70.0417014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 2.3337 1.0249 1.0249 free energy = -0.135001823978E+04 energy without entropy= -0.135001823978E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2692599E-04 (-0.7013417E-04) number of electron 1119.9999967 magnetization augmentation part 70.0417014 magnetization free energy = -0.135001821285E+04 energy without entropy= -0.135001821285E+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 -43.4172 2 -42.8100 3 -43.4172 4 -42.8485 5 -42.9698 6 -42.8898 7 -42.9116 8 -42.8100 9 -42.6179 10 -42.8485 11 -42.9698 12 -42.9500 13 -42.8898 14 -42.9116 15 -42.6179 16 -42.9500 17 -98.1470 18 -98.9028 19 -98.7294 20 -97.9318 21 -98.1470 22 -98.6033 23 -98.8879 24 -98.9028 25 -98.7294 26 -97.9318 27 -98.8037 28 -98.6033 29 -98.8879 30 -98.6569 31 -98.8037 32 -98.6569 33 -77.7426 34 -77.9735 35 -77.9530 36 -77.2707 37 -78.8177 38 -77.7426 39 -78.1737 40 -78.5547 41 -78.4304 42 -78.3905 43 -77.5021 44 -78.4131 45 -78.4367 46 -77.1928 47 -78.5408 48 -77.9475 49 -77.7879 50 -77.9735 51 -78.2813 52 -78.4456 53 -77.9530 54 -78.2774 55 -78.6112 56 -78.4532 57 -78.3491 58 -77.7008 59 -77.2707 60 -77.9347 61 -78.2295 62 -78.9941 63 -78.7614 64 -78.8799 65 -78.8287 66 -78.6105 67 -78.4351 68 -77.8911 69 -78.8177 70 -79.2271 71 -79.4260 72 -78.6686 73 -78.7582 74 -78.9608 75 -77.7338 76 -78.1737 77 -78.5547 78 -78.1948 79 -78.4304 80 -78.3905 81 -77.5021 82 -78.3363 83 -78.4131 84 -78.4367 85 -77.1928 86 -78.3551 87 -78.5408 88 -77.9475 89 -77.7879 90 -78.4465 91 -78.2813 92 -78.4456 93 -78.3637 94 -78.2774 95 -78.6112 96 -78.3755 97 -78.4532 98 -78.3491 99 -77.7008 100 -78.3108 101 -77.9347 102 -78.2295 103 -77.9614 104 -78.9941 105 -78.9310 106 -78.4500 107 -78.4120 108 -78.7614 109 -78.8799 110 -78.8287 111 -78.6108 112 -78.6105 113 -78.4351 114 -77.8911 115 -78.7698 116 -79.2271 117 -79.4260 118 -79.3990 119 -78.6686 120 -78.7582 121 -78.9608 122 -78.6357 123 -77.7338 124 -78.6437 125 -78.1948 126 -78.3363 127 -78.3551 128 -78.4465 129 -78.3637 130 -78.3755 131 -78.3108 132 -77.9614 133 -78.9310 134 -78.4500 135 -78.4120 136 -78.6108 137 -78.7698 138 -79.3990 139 -78.6357 140 -78.6437 141 -42.5903 142 -42.0621 143 -42.2463 144 -42.5596 145 -41.9914 146 -42.1704 147 -41.4085 148 -41.8866 149 -42.2993 150 -42.9866 151 -41.9141 152 -41.9540 153 -41.6282 154 -42.3286 155 -41.8147 156 -41.1215 157 -42.5903 158 -42.8236 159 -42.8051 160 -42.0621 161 -42.5763 162 -42.7752 163 -41.7589 164 -42.2194 165 -43.0550 166 -42.1858 167 -42.1515 168 -41.6079 169 -41.4458 170 -41.7169 171 -42.2463 172 -42.5169 173 -42.5596 174 -42.6746 175 -41.5862 176 -42.5551 177 -42.0691 178 -40.7818 179 -41.9914 180 -42.1704 181 -41.4085 182 -41.6939 183 -41.8866 184 -42.2993 185 -42.9866 186 -42.1755 187 -41.9141 188 -41.9540 189 -41.6282 190 -41.9022 191 -42.3286 192 -41.8147 193 -41.1215 194 -42.1601 195 -42.8236 196 -42.8051 197 -43.0704 198 -42.5763 199 -42.7752 200 -42.8187 201 -41.7589 202 -42.2194 203 -43.0550 204 -42.1941 205 -42.1858 206 -42.1515 207 -41.6079 208 -41.9960 209 -41.4458 210 -42.2431 211 -41.7169 212 -42.2305 213 -42.5169 214 -42.6746 215 -41.5862 216 -42.5551 217 -42.0691 218 -40.7818 219 -41.6939 220 -42.1755 221 -41.9022 222 -42.1601 223 -43.0704 224 -42.8187 225 -42.1941 226 -41.9960 227 -42.2431 228 -42.2305 229 -39.3570 230 -38.5981 231 -38.8455 232 -38.6915 233 -38.7542 234 -39.3570 235 -39.0557 236 -38.5981 237 -38.7936 238 -38.8455 239 -38.6915 240 -38.7542 241 -38.7805 242 -39.0557 243 -38.7936 244 -38.7805 245 -96.6148 246 -96.4142 247 -97.0611 248 -96.9227 249 -96.6015 250 -96.6148 251 -97.4548 252 -96.4142 253 -97.0152 254 -97.0611 255 -96.9227 256 -96.6015 257 -96.1747 258 -97.4548 259 -97.0152 260 -96.1747 E-fermi : -3.4308 XC(G=0): -4.2063 alpha+bet : -3.4415 Fermi energy: -3.4307644918 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0598 2.00000 2 -32.0598 2.00000 3 -31.7719 2.00000 4 -31.7719 2.00000 5 -31.5749 2.00000 6 -31.5749 2.00000 7 -31.5283 2.00000 8 -31.5283 2.00000 9 -31.5099 2.00000 10 -31.5099 2.00000 11 -31.4771 2.00000 12 -31.4771 2.00000 13 -31.4183 2.00000 14 -31.4183 2.00000 15 -31.3227 2.00000 16 -31.3227 2.00000 17 -27.2907 2.00000 18 -27.2907 2.00000 19 -27.2828 2.00000 20 -27.2828 2.00000 21 -27.1776 2.00000 22 -27.1776 2.00000 23 -27.0440 2.00000 24 -27.0439 2.00000 25 -27.0061 2.00000 26 -27.0061 2.00000 27 -26.9244 2.00000 28 -26.9244 2.00000 29 -26.4296 2.00000 30 -26.4296 2.00000 31 -26.3273 2.00000 32 -26.3273 2.00000 33 -24.1018 2.00000 34 -24.1018 2.00000 35 -23.9801 2.00000 36 -23.9801 2.00000 37 -23.9263 2.00000 38 -23.9262 2.00000 39 -23.6157 2.00000 40 -23.6137 2.00000 41 -23.6063 2.00000 42 -23.6050 2.00000 43 -23.5868 2.00000 44 -23.5839 2.00000 45 -23.5808 2.00000 46 -23.5777 2.00000 47 -23.5706 2.00000 48 -23.5678 2.00000 49 -23.4658 2.00000 50 -23.4658 2.00000 51 -23.4261 2.00000 52 -23.4254 2.00000 53 -23.4226 2.00000 54 -23.4218 2.00000 55 -23.3912 2.00000 56 -23.3904 2.00000 57 -23.3673 2.00000 58 -23.3672 2.00000 59 -23.3651 2.00000 60 -23.3651 2.00000 61 -23.3543 2.00000 62 -23.3537 2.00000 63 -23.2685 2.00000 64 -23.2682 2.00000 65 -23.2379 2.00000 66 -23.2379 2.00000 67 -23.2066 2.00000 68 -23.2066 2.00000 69 -23.1282 2.00000 70 -23.1279 2.00000 71 -23.1058 2.00000 72 -23.1058 2.00000 73 -23.0982 2.00000 74 -23.0981 2.00000 75 -23.0703 2.00000 76 -23.0697 2.00000 77 -23.0384 2.00000 78 -23.0382 2.00000 79 -23.0198 2.00000 80 -23.0184 2.00000 81 -22.9924 2.00000 82 -22.9915 2.00000 83 -22.9804 2.00000 84 -22.9802 2.00000 85 -22.9578 2.00000 86 -22.9578 2.00000 87 -22.9304 2.00000 88 -22.9303 2.00000 89 -22.8969 2.00000 90 -22.8968 2.00000 91 -22.8894 2.00000 92 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-0.214975 1.03991 8.43963 11.81222 0.036415 0.046928 -0.011718 6.63228 17.07269 13.82718 0.014550 0.005626 0.005819 0.59036 1.14568 21.30028 0.031702 0.033391 -0.103700 1.29747 8.35909 13.34804 -0.011984 0.019595 0.040006 6.24797 17.01698 12.31855 -0.005366 -0.059291 -0.052138 0.74686 2.58594 20.64989 -0.057926 -0.001094 -0.035743 2.48164 8.15129 8.98775 0.019264 -0.058601 -0.011856 3.65009 7.20382 8.54264 0.004697 0.009202 -0.018151 0.57573 24.38376 11.49682 0.053460 0.013096 0.067699 5.70116 14.24290 13.89512 0.028287 -0.043710 -0.064070 0.28503 24.34042 13.02695 -0.031438 0.024859 0.015098 6.36350 12.85748 13.58467 -0.016329 -0.097118 0.131561 5.07143 19.14862 18.41245 0.026767 0.013079 -0.045465 -0.00772 21.52031 19.57411 0.078231 0.154992 0.007536 4.76236 20.70035 18.53271 0.045136 -0.065970 0.027912 0.18186 19.95392 19.99491 0.035753 -0.004424 0.020824 5.94095 19.95516 11.33246 0.091005 0.074629 0.119496 1.74317 5.41965 14.10137 0.065848 -0.005493 0.039533 5.80936 12.92032 20.32347 -0.056657 -0.023054 0.039387 0.49922 14.98601 17.76806 0.025061 0.030176 0.035344 6.67391 21.24455 11.86884 0.000524 0.151600 -0.010895 0.94188 4.11560 13.66388 0.017620 0.029942 0.017882 6.41187 14.12524 21.21648 -0.034781 0.084033 0.071669 -0.30790 14.32262 16.56860 -0.017247 0.018298 -0.178940 1.60423 20.57135 16.48799 0.031316 0.022616 0.021802 6.06696 4.90015 8.99228 0.040860 -0.028254 -0.007492 1.47908 18.32109 19.59152 0.023356 -0.044676 0.007264 4.80838 10.28559 18.41158 -0.068113 0.073666 0.047899 0.32945 20.78941 17.33236 -0.037679 -0.014694 0.020422 7.47785 4.63962 8.39740 0.124109 0.065483 -0.023252 0.38757 18.09020 20.64572 0.087139 0.052462 -0.046808 6.28494 9.79207 18.46390 0.003020 0.020148 -0.006314 6.67922 23.21357 13.78832 -0.055863 0.070110 -0.010132 0.43649 2.34525 11.55228 0.285699 -0.250235 -0.175305 -0.32420 12.08869 15.08836 0.054407 -0.029800 0.041531 5.17879 23.51369 13.50013 -0.038474 0.022731 -0.063755 1.50278 1.32982 12.18032 -0.007653 0.086715 -0.214975 1.18916 12.50450 14.90376 -0.009134 0.073459 0.019798 -0.01465 21.17259 11.81222 0.036415 0.046928 -0.011718 7.68684 4.33974 13.82718 0.014550 0.005626 0.005819 -0.46420 13.87863 21.30028 0.031702 0.033391 -0.103700 6.50549 14.50578 16.75568 0.009878 0.062276 0.001553 0.24292 21.09205 13.34804 -0.011984 0.019595 0.040006 7.30253 4.28403 12.31855 -0.005366 -0.059291 -0.052138 -0.30770 15.31889 20.64989 -0.057926 -0.001094 -0.035743 6.12944 13.00888 17.01443 0.003301 0.012738 0.020911 1.42708 20.88425 8.98775 0.019264 -0.058601 -0.011856 5.03565 17.44731 16.73448 -0.013524 0.024364 -0.009283 2.59553 19.93678 8.54264 0.004697 0.009202 -0.018151 3.63349 18.11320 17.03765 -0.053599 -0.024517 0.007796 6.75572 1.50994 13.89512 0.028287 -0.043710 -0.064070 7.41806 0.12452 13.58467 -0.016329 -0.097118 0.131561 6.12599 6.41567 18.41245 0.026767 0.013079 -0.045465 1.04684 8.78736 19.57411 0.078231 0.154992 0.007536 5.81692 7.96739 18.53271 0.045136 -0.065970 0.027912 1.23642 7.22097 19.99491 0.035753 -0.004424 0.020824 1.55378 2.25305 17.76806 0.025061 0.030176 0.035344 0.74666 1.58966 16.56860 -0.017247 0.018298 -0.178940 3.75382 23.01855 18.41158 -0.068113 0.073666 0.047899 5.23038 22.52502 18.46390 0.003020 0.020148 -0.006314 -1.37876 24.82165 15.08836 0.054407 -0.029800 0.041531 0.13460 25.23746 14.90376 -0.009134 0.073459 0.019798 7.56005 1.77283 16.75568 0.009878 0.062276 0.001553 7.18400 0.27592 17.01443 0.003301 0.012738 0.020911 6.09020 4.71435 16.73448 -0.013524 0.024364 -0.009283 4.68805 5.38024 17.03765 -0.053599 -0.024517 0.007796 8.83964 7.99374 9.15397 -0.009864 -0.024545 0.005410 4.69332 9.93208 10.30302 -0.009158 0.004287 0.004097 5.76882 6.67476 14.10794 0.017559 -0.004692 0.023049 1.87722 18.97506 11.26897 0.032760 0.024624 0.036697 5.74869 2.72828 18.88860 -0.026127 -0.037381 0.026841 7.78509 20.72669 9.15397 -0.009864 -0.024545 0.005410 -0.90087 17.39860 16.63108 0.012286 0.050866 0.057371 3.63876 22.66504 10.30302 -0.009158 0.004287 0.004097 2.69645 15.68705 15.29145 0.005846 -0.012622 0.017834 4.71426 19.40771 14.10794 0.017559 -0.004692 0.023049 2.93178 6.24210 11.26897 0.032760 0.024624 0.036697 4.69413 15.46123 18.88860 -0.026127 -0.037381 0.026841 1.73294 12.72516 18.98345 0.013507 -0.008317 0.007304 0.15369 4.66564 16.63108 0.012286 0.050866 0.057371 3.75101 2.95410 15.29145 0.005846 -0.012622 0.017834 2.78750 -0.00780 18.98345 0.013507 -0.008317 0.007304 1.58854 9.65265 10.29860 -0.005929 0.026047 0.006242 7.66343 10.41086 11.13310 0.007657 -0.019714 -0.007161 3.02843 6.00776 15.56076 0.016258 -0.003455 -0.001727 4.71695 19.69523 9.72744 0.005478 0.009169 -0.009308 2.78609 3.62025 18.30382 0.036034 0.015293 0.007870 0.53398 22.38561 10.29860 -0.005929 0.026047 0.006242 5.89688 16.03546 15.43959 0.012952 0.022592 0.016545 6.60887 23.14382 11.13310 0.007657 -0.019714 -0.007161 -0.26743 14.89449 14.54997 -0.015524 0.016925 -0.054106 1.97387 18.74072 15.56076 0.016258 -0.003455 -0.001727 5.77150 6.96227 9.72744 0.005478 0.009169 -0.009308 1.73153 16.35321 18.30382 0.036034 0.015293 0.007870 4.34673 11.69886 20.04371 0.016944 -0.021181 -0.025009 6.95144 3.30251 15.43959 0.012952 0.022592 0.016545 0.78713 2.16153 14.54997 -0.015524 0.016925 -0.054106 3.29217 24.43182 20.04371 0.016944 -0.021181 -0.025009 ----------------------------------------------------------------------------------- total drift: -0.028213 -0.179728 -0.047235 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.8043066597 eV energy without entropy= -1370.8043066597 energy(sigma->0) = -1370.80430666 d Force =-0.3236764E-02[-0.215E-01, 0.150E-01] d Energy =-0.2976222E-02-0.261E-03 d Force =-0.1901877E+02[-0.191E+02,-0.190E+02] d Ewald =-0.1901892E+02 0.152E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5713187E-02 (-0.2099603E+00) number of electron 1119.9999962 magnetization augmentation part 70.0519279 magnetization free energy = -0.135002395297E+04 energy without entropy= -0.135002395297E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4335781E-02 (-0.5407643E-02) number of electron 1119.9999961 magnetization augmentation part 70.0492992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0479 1.0479 free energy = -0.135002828875E+04 energy without entropy= -0.135002828875E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4886915E-03 (-0.1848227E-03) number of electron 1119.9999961 magnetization augmentation part 70.0505941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5264 1.0622 1.9906 free energy = -0.135002780006E+04 energy without entropy= -0.135002780006E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3792060E-04 (-0.1065285E-03) number of electron 1119.9999961 magnetization augmentation part 70.0515686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 2.2922 1.0259 1.0259 free energy = -0.135002776214E+04 energy without entropy= -0.135002776214E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.2304776E-05 (-0.1997083E-04) number of electron 1119.9999961 magnetization augmentation part 70.0515686 magnetization free energy = -0.135002775983E+04 energy without entropy= -0.135002775983E+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 -43.4203 2 -42.8083 3 -43.4203 4 -42.8508 5 -42.9735 6 -42.8881 7 -42.9140 8 -42.8083 9 -42.6106 10 -42.8508 11 -42.9735 12 -42.9487 13 -42.8881 14 -42.9140 15 -42.6106 16 -42.9487 17 -98.1363 18 -98.8989 19 -98.7177 20 -97.9388 21 -98.1363 22 -98.6006 23 -98.8803 24 -98.8989 25 -98.7177 26 -97.9388 27 -98.8030 28 -98.6006 29 -98.8803 30 -98.6556 31 -98.8030 32 -98.6556 33 -77.7322 34 -77.9627 35 -77.9500 36 -77.2664 37 -78.8243 38 -77.7322 39 -78.1745 40 -78.5484 41 -78.4226 42 -78.3748 43 -77.5137 44 -78.4054 45 -78.4167 46 -77.2060 47 -78.5513 48 -77.9743 49 -77.7804 50 -77.9627 51 -78.2845 52 -78.4439 53 -77.9500 54 -78.2789 55 -78.6218 56 -78.4477 57 -78.3347 58 -77.6869 59 -77.2664 60 -77.9243 61 -78.2089 62 -78.9993 63 -78.7617 64 -78.8761 65 -78.8242 66 -78.6133 67 -78.4394 68 -77.9015 69 -78.8243 70 -79.2254 71 -79.4378 72 -78.6674 73 -78.7595 74 -78.9620 75 -77.7322 76 -78.1745 77 -78.5484 78 -78.1982 79 -78.4226 80 -78.3748 81 -77.5137 82 -78.3284 83 -78.4054 84 -78.4167 85 -77.2060 86 -78.3587 87 -78.5513 88 -77.9743 89 -77.7804 90 -78.4549 91 -78.2845 92 -78.4439 93 -78.3613 94 -78.2789 95 -78.6218 96 -78.3736 97 -78.4477 98 -78.3347 99 -77.6869 100 -78.3060 101 -77.9243 102 -78.2089 103 -77.9625 104 -78.9993 105 -78.9315 106 -78.4547 107 -78.4115 108 -78.7617 109 -78.8761 110 -78.8242 111 -78.6012 112 -78.6133 113 -78.4394 114 -77.9015 115 -78.7701 116 -79.2254 117 -79.4378 118 -79.3976 119 -78.6674 120 -78.7595 121 -78.9620 122 -78.6369 123 -77.7322 124 -78.6416 125 -78.1982 126 -78.3284 127 -78.3587 128 -78.4549 129 -78.3613 130 -78.3736 131 -78.3060 132 -77.9625 133 -78.9315 134 -78.4547 135 -78.4115 136 -78.6012 137 -78.7701 138 -79.3976 139 -78.6369 140 -78.6416 141 -42.5897 142 -42.1029 143 -42.2607 144 -42.5636 145 -42.0123 146 -42.1629 147 -41.3941 148 -41.8685 149 -42.3008 150 -42.9718 151 -41.9153 152 -41.9559 153 -41.6299 154 -42.3329 155 -41.8099 156 -41.1500 157 -42.5897 158 -42.8303 159 -42.8617 160 -42.1029 161 -42.5715 162 -42.8072 163 -41.7571 164 -42.2174 165 -43.0701 166 -42.1787 167 -42.1519 168 -41.6118 169 -41.4525 170 -41.7099 171 -42.2607 172 -42.5219 173 -42.5636 174 -42.6714 175 -41.5896 176 -42.5388 177 -42.0756 178 -40.7685 179 -42.0123 180 -42.1629 181 -41.3941 182 -41.6805 183 -41.8685 184 -42.3008 185 -42.9718 186 -42.1515 187 -41.9153 188 -41.9559 189 -41.6299 190 -41.8930 191 -42.3329 192 -41.8099 193 -41.1500 194 -42.1578 195 -42.8303 196 -42.8617 197 -43.0745 198 -42.5715 199 -42.8072 200 -42.8097 201 -41.7571 202 -42.2174 203 -43.0701 204 -42.1945 205 -42.1787 206 -42.1519 207 -41.6118 208 -42.0017 209 -41.4525 210 -42.2365 211 -41.7099 212 -42.2255 213 -42.5219 214 -42.6714 215 -41.5896 216 -42.5388 217 -42.0756 218 -40.7685 219 -41.6805 220 -42.1515 221 -41.8930 222 -42.1578 223 -43.0745 224 -42.8097 225 -42.1945 226 -42.0017 227 -42.2365 228 -42.2255 229 -39.3597 230 -38.5983 231 -38.8429 232 -38.6893 233 -38.7529 234 -39.3597 235 -39.0533 236 -38.5983 237 -38.7919 238 -38.8429 239 -38.6893 240 -38.7529 241 -38.7798 242 -39.0533 243 -38.7919 244 -38.7798 245 -96.6142 246 -96.4165 247 -97.0620 248 -96.9207 249 -96.6024 250 -96.6142 251 -97.4547 252 -96.4165 253 -97.0173 254 -97.0620 255 -96.9207 256 -96.6024 257 -96.1783 258 -97.4547 259 -97.0173 260 -96.1783 E-fermi : -3.4222 XC(G=0): -4.2016 alpha+bet : -3.4415 Fermi energy: -3.4221620343 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0624 2.00000 2 -32.0624 2.00000 3 -31.7696 2.00000 4 -31.7696 2.00000 5 -31.5724 2.00000 6 -31.5724 2.00000 7 -31.5266 2.00000 8 -31.5266 2.00000 9 -31.5093 2.00000 10 -31.5093 2.00000 11 -31.4759 2.00000 12 -31.4759 2.00000 13 -31.4161 2.00000 14 -31.4161 2.00000 15 -31.3228 2.00000 16 -31.3228 2.00000 17 -27.2921 2.00000 18 -27.2921 2.00000 19 -27.2908 2.00000 20 -27.2907 2.00000 21 -27.1791 2.00000 22 -27.1791 2.00000 23 -27.0490 2.00000 24 -27.0490 2.00000 25 -27.0243 2.00000 26 -27.0243 2.00000 27 -26.9282 2.00000 28 -26.9282 2.00000 29 -26.4373 2.00000 30 -26.4373 2.00000 31 -26.3045 2.00000 32 -26.3045 2.00000 33 -24.1016 2.00000 34 -24.1016 2.00000 35 -24.0163 2.00000 36 -24.0163 2.00000 37 -23.9255 2.00000 38 -23.9255 2.00000 39 -23.6202 2.00000 40 -23.6185 2.00000 41 -23.6095 2.00000 42 -23.6084 2.00000 43 -23.5899 2.00000 44 -23.5878 2.00000 45 -23.5811 2.00000 46 -23.5768 2.00000 47 -23.5752 2.00000 48 -23.5714 2.00000 49 -23.4657 2.00000 50 -23.4657 2.00000 51 -23.4379 2.00000 52 -23.4378 2.00000 53 -23.4237 2.00000 54 -23.4237 2.00000 55 -23.3923 2.00000 56 -23.3918 2.00000 57 -23.3644 2.00000 58 -23.3643 2.00000 59 -23.3635 2.00000 60 -23.3634 2.00000 61 -23.3461 2.00000 62 -23.3454 2.00000 63 -23.2673 2.00000 64 -23.2671 2.00000 65 -23.2246 2.00000 66 -23.2246 2.00000 67 -23.2087 2.00000 68 -23.2087 2.00000 69 -23.1224 2.00000 70 -23.1222 2.00000 71 -23.1044 2.00000 72 -23.1043 2.00000 73 -23.0916 2.00000 74 -23.0915 2.00000 75 -23.0663 2.00000 76 -23.0655 2.00000 77 -23.0410 2.00000 78 -23.0404 2.00000 79 -23.0215 2.00000 80 -23.0202 2.00000 81 -23.0012 2.00000 82 -23.0002 2.00000 83 -22.9739 2.00000 84 -22.9737 2.00000 85 -22.9598 2.00000 86 -22.9597 2.00000 87 -22.9246 2.00000 88 -22.9245 2.00000 89 -22.9003 2.00000 90 -22.8997 2.00000 91 -22.8944 2.00000 92 -22.8935 2.00000 93 -22.8600 2.00000 94 -22.8593 2.00000 95 -22.8310 2.00000 96 -22.8309 2.00000 97 -22.8236 2.00000 98 -22.8236 2.00000 99 -22.7606 2.00000 100 -22.7605 2.00000 101 -22.7506 2.00000 102 -22.7506 2.00000 103 -22.7314 2.00000 104 -22.7314 2.00000 105 -22.6658 2.00000 106 -22.6655 2.00000 107 -22.6550 2.00000 108 -22.6547 2.00000 109 -22.4499 2.00000 110 -22.4496 2.00000 111 -22.4210 2.00000 112 -22.4210 2.00000 113 -22.3530 2.00000 114 -22.3530 2.00000 115 -22.3014 2.00000 116 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-0.012343 0.021389 6.42356 17.37302 8.39741 0.071433 0.037897 -0.009550 1.44681 5.35704 20.64563 0.039899 0.011071 -0.026298 8.63668 0.24226 10.55025 0.024358 0.003709 -0.028367 7.73363 10.47968 13.78983 -0.027215 0.053096 -0.022996 -0.61298 15.07760 11.55567 0.130259 -0.150815 -0.145612 7.09866 0.32576 10.85645 0.141139 0.091996 -0.045072 6.23355 10.78089 13.50087 -0.020153 0.025216 -0.049670 0.45107 14.06676 12.18072 0.019147 0.032978 -0.138361 1.04001 8.43877 11.81243 0.034659 0.041539 -0.006417 6.63127 17.07279 13.82736 0.016579 0.010000 -0.000124 0.59077 1.14655 21.30034 0.017725 -0.001056 -0.053254 1.29827 8.35881 13.34834 -0.022335 0.005866 0.024031 6.24657 17.01784 12.31869 0.007552 -0.047202 -0.040376 0.74708 2.58550 20.65159 -0.057313 -0.004222 -0.047303 2.48226 8.15171 8.98650 0.022249 -0.036226 -0.003757 3.65253 7.20364 8.54424 -0.014266 0.016072 -0.013576 0.57559 24.38352 11.49678 0.050732 -0.008516 0.026374 5.70035 14.24194 13.89624 0.028248 -0.023747 -0.050336 0.28399 24.34100 13.02562 -0.032101 0.026748 0.017354 6.36530 12.85956 13.57847 -0.038715 -0.080485 0.124656 5.07252 19.14796 18.41478 0.029005 0.017901 -0.045592 -0.00690 21.52069 19.57270 0.041509 0.107452 0.020864 4.76339 20.69952 18.53220 0.032146 -0.051468 0.022021 0.18096 19.95440 19.99716 -0.004896 0.028481 0.008938 5.94090 19.95661 11.33371 0.047784 0.049800 0.071929 1.74222 5.41918 14.10139 0.052731 -0.012726 0.025076 5.80820 12.91997 20.32366 -0.031443 0.001953 0.040600 0.49915 14.98633 17.76830 0.007528 0.008764 0.036025 6.67413 21.24594 11.86925 -0.006089 0.091721 -0.002422 0.94063 4.11543 13.66335 0.016602 0.020895 0.019621 6.41419 14.12380 21.21861 -0.030574 0.058055 0.023851 -0.30779 14.32299 16.56782 -0.008898 0.008107 -0.114188 1.60352 20.57120 16.48667 0.039387 0.018566 0.017170 6.06674 4.89958 8.99383 0.040533 -0.025072 -0.008740 1.47857 18.32320 19.58825 0.020591 -0.040887 0.018281 4.80809 10.28431 18.41237 -0.045296 0.052669 0.028129 0.33091 20.79024 17.33276 -0.034715 -0.012343 0.021389 7.47812 4.64006 8.39741 0.071433 0.037897 -0.009550 0.39225 18.08999 20.64563 0.039899 0.011071 -0.026298 6.28523 9.79189 18.46512 -0.005936 0.018336 -0.018886 6.67907 23.21264 13.78983 -0.027215 0.053096 -0.022996 0.44158 2.34464 11.55567 0.130259 -0.150815 -0.145612 -0.32356 12.09002 15.08801 0.033274 -0.021282 0.045398 5.17900 23.51384 13.50087 -0.020153 0.025216 -0.049670 1.50563 1.33380 12.18072 0.019147 0.032978 -0.138361 1.19073 12.50379 14.90302 -0.025571 0.053535 0.020005 -0.01455 21.17172 11.81243 0.034659 0.041539 -0.006417 7.68583 4.33984 13.82736 0.016579 0.010000 -0.000124 -0.46379 13.87951 21.30034 0.017725 -0.001056 -0.053254 6.50474 14.50340 16.75494 0.022722 0.080362 0.014334 0.24372 21.09177 13.34834 -0.022335 0.005866 0.024031 7.30112 4.28488 12.31869 0.007552 -0.047202 -0.040376 -0.30747 15.31846 20.65159 -0.057313 -0.004222 -0.047303 6.12986 13.00982 17.01325 -0.002365 -0.019350 0.030821 1.42771 20.88467 8.98650 0.022249 -0.036226 -0.003757 5.03564 17.44625 16.73321 -0.017806 0.030325 0.002048 2.59797 19.93659 8.54424 -0.014266 0.016072 -0.013576 3.63393 18.11365 17.03618 -0.038981 -0.027223 0.016533 6.75491 1.50898 13.89624 0.028248 -0.023747 -0.050336 7.41986 0.12661 13.57847 -0.038715 -0.080485 0.124656 6.12708 6.41501 18.41478 0.029005 0.017901 -0.045592 1.04766 8.78773 19.57270 0.041509 0.107452 0.020864 5.81795 7.96656 18.53220 0.032146 -0.051468 0.022021 1.23552 7.22144 19.99716 -0.004896 0.028481 0.008938 1.55371 2.25337 17.76830 0.007528 0.008764 0.036025 0.74677 1.59003 16.56782 -0.008898 0.008107 -0.114188 3.75353 23.01727 18.41237 -0.045296 0.052669 0.028129 5.23067 22.52484 18.46512 -0.005936 0.018336 -0.018886 -1.37812 24.82298 15.08801 0.033274 -0.021282 0.045398 0.13617 25.23675 14.90302 -0.025571 0.053535 0.020005 7.55930 1.77045 16.75494 0.022722 0.080362 0.014334 7.18442 0.27687 17.01325 -0.002365 -0.019350 0.030821 6.09020 4.71329 16.73321 -0.017806 0.030325 0.002048 4.68848 5.38069 17.03618 -0.038981 -0.027223 0.016533 8.83915 7.99438 9.15399 -0.010684 -0.022285 0.008407 4.69346 9.93213 10.30221 -0.009994 0.003619 0.005099 5.76807 6.67470 14.10944 0.018700 -0.005745 0.021739 1.87642 18.97529 11.26908 0.032546 0.022122 0.037221 5.74822 2.72817 18.88879 -0.023297 -0.039439 0.025375 7.78459 20.72733 9.15399 -0.010684 -0.022285 0.008407 -0.90198 17.39774 16.63144 0.010856 0.049470 0.059020 3.63890 22.66509 10.30221 -0.009994 0.003619 0.005099 2.69641 15.68706 15.29135 0.006566 -0.011913 0.016118 4.71352 19.40765 14.10944 0.018700 -0.005745 0.021739 2.93098 6.24233 11.26908 0.032546 0.022122 0.037221 4.69366 15.46112 18.88879 -0.023297 -0.039439 0.025375 1.73216 12.72585 18.98280 0.013041 -0.006635 0.007962 0.15258 4.66479 16.63144 0.010856 0.049470 0.059020 3.75097 2.95410 15.29135 0.006566 -0.011913 0.016118 2.78671 -0.00710 18.98280 0.013041 -0.006635 0.007962 1.58890 9.65207 10.29842 -0.007616 0.024824 0.007712 7.66358 10.41235 11.13396 0.008296 -0.026935 -0.006270 3.02676 6.00733 15.56100 0.016534 -0.004382 -0.002545 4.71730 19.69523 9.72749 0.003001 0.008247 -0.014265 2.78650 3.61932 18.30389 0.035072 0.015752 0.006593 0.53434 22.38502 10.29842 -0.007616 0.024824 0.007712 5.89729 16.03436 15.43960 0.011549 0.022124 0.015831 6.60902 23.14530 11.13396 0.008296 -0.026935 -0.006270 -0.26768 14.89480 14.55053 -0.015303 0.014329 -0.051529 1.97220 18.74028 15.56100 0.016534 -0.004382 -0.002545 5.77186 6.96227 9.72749 0.003001 0.008247 -0.014265 1.73194 16.35227 18.30389 0.035072 0.015752 0.006593 4.34586 11.69889 20.04363 0.020315 -0.020265 -0.025945 6.95185 3.30140 15.43960 0.011549 0.022124 0.015831 0.78688 2.16184 14.55053 -0.015303 0.014329 -0.051529 3.29130 24.43184 20.04363 0.020315 -0.020265 -0.025945 ----------------------------------------------------------------------------------- total drift: -0.091630 -0.101353 0.017403 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.8107903922 eV energy without entropy= -1370.8107903922 energy(sigma->0) = -1370.81079039 d Force = 0.6234657E-02[-0.191E-03, 0.127E-01] d Energy = 0.6483732E-02-0.249E-03 d Force = 0.1120375E+02[ 0.112E+02, 0.112E+02] d Ewald = 0.1120378E+02-0.309E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1632037E-01 (-0.2513167E+00) number of electron 1119.9999971 magnetization augmentation part 70.0501954 magnetization free energy = -0.135004408250E+04 energy without entropy= -0.135004408250E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4963358E-02 (-0.5709253E-02) number of electron 1119.9999971 magnetization augmentation part 70.0503682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9930 0.9930 free energy = -0.135004904586E+04 energy without entropy= -0.135004904586E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3977169E-03 (-0.1423566E-03) number of electron 1119.9999971 magnetization augmentation part 70.0500599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5115 1.0512 1.9719 free energy = -0.135004864814E+04 energy without entropy= -0.135004864814E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.9176707E-04 (-0.1052547E-03) number of electron 1119.9999971 magnetization augmentation part 70.0495185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3675 2.2170 0.9428 0.9428 free energy = -0.135004855638E+04 energy without entropy= -0.135004855638E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.6404895E-05 (-0.1905799E-04) number of electron 1119.9999971 magnetization augmentation part 70.0495185 magnetization free energy = -0.135004854997E+04 energy without entropy= -0.135004854997E+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 -43.4165 2 -42.8019 3 -43.4165 4 -42.8458 5 -42.9686 6 -42.8882 7 -42.9088 8 -42.8019 9 -42.6086 10 -42.8458 11 -42.9686 12 -42.9441 13 -42.8882 14 -42.9088 15 -42.6086 16 -42.9441 17 -98.1432 18 -98.8986 19 -98.7211 20 -97.9387 21 -98.1432 22 -98.5978 23 -98.8782 24 -98.8986 25 -98.7211 26 -97.9387 27 -98.7977 28 -98.5978 29 -98.8782 30 -98.6537 31 -98.7977 32 -98.6537 33 -77.7362 34 -77.9554 35 -77.9592 36 -77.2782 37 -78.8207 38 -77.7362 39 -78.1711 40 -78.5412 41 -78.4192 42 -78.3721 43 -77.5254 44 -78.4048 45 -78.4036 46 -77.2093 47 -78.5530 48 -77.9999 49 -77.7817 50 -77.9554 51 -78.2822 52 -78.4518 53 -77.9592 54 -78.2777 55 -78.6181 56 -78.4448 57 -78.3263 58 -77.6860 59 -77.2782 60 -77.9160 61 -78.1955 62 -78.9901 63 -78.7556 64 -78.8698 65 -78.8267 66 -78.6120 67 -78.4429 68 -77.9015 69 -78.8207 70 -79.2231 71 -79.4305 72 -78.6614 73 -78.7476 74 -78.9646 75 -77.7319 76 -78.1711 77 -78.5412 78 -78.2022 79 -78.4192 80 -78.3721 81 -77.5254 82 -78.3217 83 -78.4048 84 -78.4036 85 -77.2093 86 -78.3527 87 -78.5530 88 -77.9999 89 -77.7817 90 -78.4516 91 -78.2822 92 -78.4518 93 -78.3557 94 -78.2777 95 -78.6181 96 -78.3673 97 -78.4448 98 -78.3263 99 -77.6860 100 -78.3008 101 -77.9160 102 -78.1955 103 -77.9611 104 -78.9901 105 -78.9301 106 -78.4514 107 -78.4144 108 -78.7556 109 -78.8698 110 -78.8267 111 -78.6011 112 -78.6120 113 -78.4429 114 -77.9015 115 -78.7660 116 -79.2231 117 -79.4305 118 -79.3955 119 -78.6614 120 -78.7476 121 -78.9646 122 -78.6274 123 -77.7319 124 -78.6411 125 -78.2022 126 -78.3217 127 -78.3527 128 -78.4516 129 -78.3557 130 -78.3673 131 -78.3008 132 -77.9611 133 -78.9301 134 -78.4514 135 -78.4144 136 -78.6011 137 -78.7660 138 -79.3955 139 -78.6274 140 -78.6411 141 -42.5805 142 -42.1036 143 -42.2556 144 -42.5469 145 -42.0136 146 -42.1537 147 -41.4022 148 -41.8572 149 -42.2961 150 -42.9695 151 -41.9159 152 -41.9641 153 -41.6270 154 -42.3298 155 -41.8113 156 -41.1540 157 -42.5805 158 -42.8270 159 -42.8684 160 -42.1036 161 -42.5658 162 -42.8023 163 -41.7514 164 -42.2105 165 -43.0699 166 -42.1741 167 -42.1342 168 -41.6200 169 -41.4555 170 -41.7048 171 -42.2556 172 -42.5269 173 -42.5469 174 -42.6611 175 -41.5826 176 -42.5392 177 -42.0789 178 -40.7809 179 -42.0136 180 -42.1537 181 -41.4022 182 -41.6830 183 -41.8572 184 -42.2961 185 -42.9695 186 -42.1405 187 -41.9159 188 -41.9641 189 -41.6270 190 -41.8878 191 -42.3298 192 -41.8113 193 -41.1540 194 -42.1596 195 -42.8270 196 -42.8684 197 -43.0765 198 -42.5658 199 -42.8023 200 -42.8063 201 -41.7514 202 -42.2105 203 -43.0699 204 -42.1802 205 -42.1741 206 -42.1342 207 -41.6200 208 -41.9900 209 -41.4555 210 -42.2422 211 -41.7048 212 -42.2250 213 -42.5269 214 -42.6611 215 -41.5826 216 -42.5392 217 -42.0789 218 -40.7809 219 -41.6830 220 -42.1405 221 -41.8878 222 -42.1596 223 -43.0765 224 -42.8063 225 -42.1802 226 -41.9900 227 -42.2422 228 -42.2250 229 -39.3586 230 -38.5950 231 -38.8367 232 -38.6807 233 -38.7546 234 -39.3586 235 -39.0508 236 -38.5950 237 -38.7891 238 -38.8367 239 -38.6807 240 -38.7546 241 -38.7810 242 -39.0508 243 -38.7891 244 -38.7810 245 -96.6096 246 -96.4150 247 -97.0573 248 -96.9162 249 -96.6030 250 -96.6096 251 -97.4481 252 -96.4150 253 -97.0102 254 -97.0573 255 -96.9162 256 -96.6030 257 -96.1784 258 -97.4481 259 -97.0102 260 -96.1784 E-fermi : -3.4179 XC(G=0): -4.1957 alpha+bet : -3.4415 Fermi energy: -3.4178741856 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0613 2.00000 2 -32.0613 2.00000 3 -31.7671 2.00000 4 -31.7671 2.00000 5 -31.5662 2.00000 6 -31.5662 2.00000 7 -31.5237 2.00000 8 -31.5237 2.00000 9 -31.5104 2.00000 10 -31.5104 2.00000 11 -31.4775 2.00000 12 -31.4775 2.00000 13 -31.4076 2.00000 14 -31.4076 2.00000 15 -31.3196 2.00000 16 -31.3196 2.00000 17 -27.2888 2.00000 18 -27.2888 2.00000 19 -27.2777 2.00000 20 -27.2777 2.00000 21 -27.1743 2.00000 22 -27.1743 2.00000 23 -27.0447 2.00000 24 -27.0447 2.00000 25 -27.0124 2.00000 26 -27.0124 2.00000 27 -26.9216 2.00000 28 -26.9216 2.00000 29 -26.4370 2.00000 30 -26.4370 2.00000 31 -26.3221 2.00000 32 -26.3221 2.00000 33 -24.0995 2.00000 34 -24.0995 2.00000 35 -24.0123 2.00000 36 -24.0123 2.00000 37 -23.9225 2.00000 38 -23.9225 2.00000 39 -23.6219 2.00000 40 -23.6204 2.00000 41 -23.6058 2.00000 42 -23.6049 2.00000 43 -23.5801 2.00000 44 -23.5787 2.00000 45 -23.5775 2.00000 46 -23.5733 2.00000 47 -23.5669 2.00000 48 -23.5635 2.00000 49 -23.4590 2.00000 50 -23.4589 2.00000 51 -23.4337 2.00000 52 -23.4335 2.00000 53 -23.4165 2.00000 54 -23.4163 2.00000 55 -23.3908 2.00000 56 -23.3900 2.00000 57 -23.3646 2.00000 58 -23.3646 2.00000 59 -23.3587 2.00000 60 -23.3587 2.00000 61 -23.3442 2.00000 62 -23.3436 2.00000 63 -23.2621 2.00000 64 -23.2619 2.00000 65 -23.2200 2.00000 66 -23.2199 2.00000 67 -23.2122 2.00000 68 -23.2122 2.00000 69 -23.1252 2.00000 70 -23.1249 2.00000 71 -23.0939 2.00000 72 -23.0936 2.00000 73 -23.0903 2.00000 74 -23.0900 2.00000 75 -23.0609 2.00000 76 -23.0602 2.00000 77 -23.0338 2.00000 78 -23.0330 2.00000 79 -23.0140 2.00000 80 -23.0131 2.00000 81 -22.9991 2.00000 82 -22.9982 2.00000 83 -22.9672 2.00000 84 -22.9671 2.00000 85 -22.9537 2.00000 86 -22.9536 2.00000 87 -22.9061 2.00000 88 -22.9059 2.00000 89 -22.8988 2.00000 90 -22.8979 2.00000 91 -22.8918 2.00000 92 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1.04030 8.44003 11.81216 0.035549 0.042667 -0.009878 6.63239 17.07281 13.82719 0.015133 0.007688 0.003668 0.59059 1.14573 21.29970 0.019147 0.014782 -0.061399 1.29729 8.35914 13.34833 -0.020414 0.006219 0.022241 6.24795 17.01652 12.31811 0.016515 -0.032744 -0.022423 0.74624 2.58586 20.64949 -0.053849 -0.002831 -0.027950 2.48193 8.15092 8.98762 0.007766 -0.019592 0.002254 3.65012 7.20399 8.54261 -0.033367 0.006966 -0.012808 0.57628 24.38365 11.49711 0.047131 -0.016438 0.023719 5.70141 14.24256 13.89465 0.031111 -0.005172 -0.036284 0.28460 24.34076 13.02704 -0.018362 0.044243 -0.011766 6.36321 12.85675 13.58558 -0.049705 -0.070127 0.120078 5.07183 19.14877 18.41212 0.030013 0.020074 -0.040257 -0.00720 21.52152 19.57424 0.040038 0.098795 0.021363 4.76280 20.69972 18.53291 0.022669 -0.036055 0.015860 0.18174 19.95427 19.99517 0.020571 0.002286 0.016298 5.94147 19.95582 11.33335 0.035534 0.043883 0.059630 1.74368 5.41948 14.10165 0.045732 -0.015261 0.017674 5.80892 12.92032 20.32393 -0.041668 -0.013277 0.032493 0.49930 14.98613 17.76847 0.011736 0.012614 0.032581 6.67386 21.24567 11.86884 -0.007377 0.073476 -0.000948 0.94197 4.11582 13.66405 0.013100 0.011907 0.018851 6.41170 14.12577 21.21691 -0.025103 0.053847 0.010650 -0.30799 14.32273 16.56728 -0.000692 0.008293 -0.087364 1.60461 20.57154 16.48808 0.031448 0.014468 0.016879 6.06739 4.89983 8.99230 0.019139 -0.006444 0.004081 1.47926 18.32080 19.59148 0.011205 -0.034603 0.027058 4.80786 10.28608 18.41195 -0.038606 0.049355 0.027729 0.32918 20.78934 17.33262 -0.028037 -0.011717 0.015202 7.47866 4.64007 8.39729 0.043392 0.020779 -0.004723 0.38836 18.09031 20.64543 0.040443 0.005520 -0.024618 6.28489 9.79225 18.46378 0.001601 0.019853 -0.006164 6.67891 23.21409 13.78818 -0.029083 0.056080 -0.021303 0.43830 2.34354 11.55093 0.078200 -0.128038 -0.109897 -0.32379 12.08856 15.08883 0.012681 -0.016723 0.049963 5.17858 23.51398 13.49964 -0.017801 0.024189 -0.041609 1.50320 1.33048 12.17882 -0.004259 0.044060 -0.130640 1.18899 12.50504 14.90393 -0.026529 0.048347 0.018689 -0.01426 21.17298 11.81216 0.035549 0.042667 -0.009878 7.68695 4.33985 13.82719 0.015133 0.007688 0.003668 -0.46397 13.87869 21.29970 0.019147 0.014782 -0.061399 6.50568 14.50649 16.75578 0.009668 0.041637 0.015420 0.24273 21.09209 13.34833 -0.020414 0.006219 0.022241 7.30251 4.28357 12.31811 0.016515 -0.032744 -0.022423 -0.30832 15.31881 20.64949 -0.053849 -0.002831 -0.027950 6.12944 13.00874 17.01468 0.003561 0.012899 0.017291 1.42737 20.88388 8.98762 0.007766 -0.019592 0.002254 5.03545 17.44756 16.73441 -0.006614 0.018340 -0.016753 2.59556 19.93694 8.54261 -0.033367 0.006966 -0.012808 3.63309 18.11293 17.03772 -0.042836 -0.026136 0.011742 6.75597 1.50961 13.89465 0.031111 -0.005172 -0.036284 7.41777 0.12379 13.58558 -0.049705 -0.070127 0.120078 6.12639 6.41582 18.41212 0.030013 0.020074 -0.040257 1.04736 8.78857 19.57424 0.040038 0.098795 0.021363 5.81735 7.96676 18.53291 0.022669 -0.036055 0.015860 1.23630 7.22132 19.99517 0.020571 0.002286 0.016298 1.55386 2.25318 17.76847 0.011736 0.012614 0.032581 0.74657 1.58978 16.56728 -0.000692 0.008293 -0.087364 3.75330 23.01903 18.41195 -0.038606 0.049355 0.027729 5.23033 22.52521 18.46378 0.001601 0.019853 -0.006164 -1.37835 24.82151 15.08883 0.012681 -0.016723 0.049963 0.13443 25.23800 14.90393 -0.026529 0.048347 0.018689 7.56024 1.77354 16.75578 0.009668 0.041637 0.015420 7.18400 0.27578 17.01468 0.003561 0.012899 0.017291 6.09001 4.71461 16.73441 -0.006614 0.018340 -0.016753 4.68765 5.37998 17.03772 -0.042836 -0.026136 0.011742 8.83949 7.99354 9.15406 -0.009294 -0.020590 0.010696 4.69322 9.93213 10.30302 -0.009855 0.003338 0.006484 5.76897 6.67469 14.10829 0.016135 -0.006144 0.020242 1.87752 18.97532 11.26938 0.032026 0.018431 0.038100 5.74840 2.72783 18.88889 -0.023149 -0.038562 0.024067 7.78493 20.72649 9.15406 -0.009294 -0.020590 0.010696 -0.90083 17.39908 16.63176 0.012844 0.046651 0.054110 3.63866 22.66508 10.30302 -0.009855 0.003338 0.006484 2.69652 15.68692 15.29162 0.006998 -0.010278 0.014315 4.71441 19.40765 14.10829 0.016135 -0.006144 0.020242 2.93208 6.24236 11.26938 0.032026 0.018431 0.038100 4.69384 15.46079 18.88889 -0.023149 -0.038562 0.024067 1.73303 12.72513 18.98349 0.010765 -0.008416 0.007253 0.15373 4.66613 16.63176 0.012844 0.046651 0.054110 3.75108 2.95397 15.29162 0.006998 -0.010278 0.014315 2.78759 -0.00782 18.98349 0.010765 -0.008416 0.007253 1.58848 9.65288 10.29867 -0.006415 0.025282 0.004812 7.66353 10.41068 11.13310 0.008161 -0.023363 -0.004991 3.02849 6.00768 15.56075 0.015072 -0.004111 -0.000600 4.71701 19.69532 9.72729 0.002272 0.008325 -0.017664 2.78650 3.62036 18.30389 0.034922 0.014379 0.008930 0.53393 22.38584 10.29867 -0.006415 0.025282 0.004812 5.89704 16.03563 15.43977 0.013275 0.021902 0.018021 6.60897 23.14363 11.13310 0.008161 -0.023363 -0.004991 -0.26761 14.89467 14.54944 -0.015130 0.014013 -0.043193 1.97393 18.74063 15.56075 0.015072 -0.004111 -0.000600 5.77156 6.96236 9.72729 0.002272 0.008325 -0.017664 1.73194 16.35331 18.30389 0.034922 0.014379 0.008930 4.34689 11.69864 20.04342 0.016518 -0.020966 -0.024046 6.95160 3.30267 15.43977 0.013275 0.021902 0.018021 0.78694 2.16171 14.54944 -0.015130 0.014013 -0.043193 3.29233 24.43160 20.04342 0.016518 -0.020966 -0.024046 ----------------------------------------------------------------------------------- total drift: -0.047058 -0.130188 -0.050433 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.8338717156 eV energy without entropy= -1370.8338717156 energy(sigma->0) = -1370.83387172 d Force = 0.2302325E-01[ 0.192E-01, 0.268E-01] d Energy = 0.2308132E-01-0.581E-04 d Force =-0.2454737E+02[-0.245E+02,-0.246E+02] d Ewald =-0.2454737E+02-0.675E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023081 1 .order -0.023023 -0.026818 -0.019228 (g-gl).g = 0.126E+00 g.g = 0.116E+00 gl.gl = 0.139E+00 g(Force) = 0.116E+00 g(Stress)= 0.000E+00 ortho = 0.853E-03 gamma = 0.90594 trial = 0.22874 opt step = 0.80826 (harmonic = 0.80826) maximal distance =0.02512137 next E = -1370.858172 (d E = -0.04738) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1083896E-01 (-0.1612193E+01) number of electron 1119.9999994 magnetization augmentation part 70.0481441 magnetization free energy = -0.135003771742E+04 energy without entropy= -0.135003771742E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3252585E-01 (-0.3692936E-01) number of electron 1119.9999994 magnetization augmentation part 70.0501029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 0.9952 free energy = -0.135007024327E+04 energy without entropy= -0.135007024327E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.2522655E-02 (-0.9006200E-03) number of electron 1119.9999994 magnetization augmentation part 70.0477088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5210 1.0446 1.9974 free energy = -0.135006772062E+04 energy without entropy= -0.135006772062E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.6438490E-03 (-0.6900734E-03) number of electron 1119.9999994 magnetization augmentation part 70.0458565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 2.2193 0.9441 0.9441 free energy = -0.135006707677E+04 energy without entropy= -0.135006707677E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.5545156E-04 (-0.1322319E-03) number of electron 1119.9999994 magnetization augmentation part 70.0463742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3565 2.4735 1.0551 1.0551 0.8423 free energy = -0.135006702132E+04 energy without entropy= -0.135006702132E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3767214E-05 (-0.4725880E-04) number of electron 1119.9999994 magnetization augmentation part 70.0463742 magnetization free energy = -0.135006701755E+04 energy without entropy= -0.135006701755E+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 -43.4067 2 -42.7831 3 -43.4067 4 -42.8312 5 -42.9556 6 -42.8882 7 -42.8932 8 -42.7831 9 -42.6052 10 -42.8312 11 -42.9556 12 -42.9302 13 -42.8882 14 -42.8932 15 -42.6052 16 -42.9302 17 -98.1576 18 -98.8953 19 -98.7225 20 -97.9453 21 -98.1576 22 -98.5875 23 -98.8675 24 -98.8953 25 -98.7225 26 -97.9453 27 -98.7834 28 -98.5875 29 -98.8675 30 -98.6470 31 -98.7834 32 -98.6470 33 -77.7473 34 -77.9400 35 -77.9817 36 -77.3044 37 -78.8121 38 -77.7473 39 -78.1623 40 -78.5204 41 -78.4109 42 -78.3704 43 -77.5612 44 -78.4042 45 -78.3664 46 -77.2191 47 -78.5519 48 -78.0575 49 -77.7876 50 -77.9400 51 -78.2764 52 -78.4713 53 -77.9817 54 -78.2723 55 -78.6074 56 -78.4352 57 -78.2998 58 -77.6845 59 -77.3044 60 -77.8913 61 -78.1567 62 -78.9638 63 -78.7395 64 -78.8498 65 -78.8349 66 -78.6053 67 -78.4519 68 -77.8980 69 -78.8121 70 -79.2153 71 -79.4095 72 -78.6427 73 -78.7189 74 -78.9718 75 -77.7328 76 -78.1623 77 -78.5204 78 -78.2101 79 -78.4109 80 -78.3704 81 -77.5612 82 -78.3007 83 -78.4042 84 -78.3664 85 -77.2191 86 -78.3355 87 -78.5519 88 -78.0575 89 -77.7876 90 -78.4405 91 -78.2764 92 -78.4713 93 -78.3372 94 -78.2723 95 -78.6074 96 -78.3539 97 -78.4352 98 -78.2998 99 -77.6845 100 -78.2900 101 -77.8913 102 -78.1567 103 -77.9556 104 -78.9638 105 -78.9229 106 -78.4388 107 -78.4199 108 -78.7395 109 -78.8498 110 -78.8349 111 -78.5986 112 -78.6053 113 -78.4519 114 -77.8980 115 -78.7566 116 -79.2153 117 -79.4095 118 -79.3876 119 -78.6427 120 -78.7189 121 -78.9718 122 -78.5991 123 -77.7328 124 -78.6424 125 -78.2101 126 -78.3007 127 -78.3355 128 -78.4405 129 -78.3372 130 -78.3539 131 -78.2900 132 -77.9556 133 -78.9229 134 -78.4388 135 -78.4199 136 -78.5986 137 -78.7566 138 -79.3876 139 -78.5991 140 -78.6424 141 -42.5554 142 -42.1023 143 -42.2392 144 -42.5024 145 -42.0148 146 -42.1286 147 -41.4237 148 -41.8267 149 -42.2813 150 -42.9639 151 -41.9132 152 -41.9847 153 -41.6163 154 -42.3204 155 -41.8150 156 -41.1639 157 -42.5554 158 -42.8166 159 -42.8826 160 -42.1023 161 -42.5504 162 -42.7857 163 -41.7353 164 -42.1898 165 -43.0703 166 -42.1600 167 -42.0864 168 -41.6413 169 -41.4627 170 -41.6907 171 -42.2392 172 -42.5354 173 -42.5024 174 -42.6288 175 -41.5635 176 -42.5384 177 -42.0859 178 -40.8134 179 -42.0148 180 -42.1286 181 -41.4237 182 -41.6898 183 -41.8267 184 -42.2813 185 -42.9639 186 -42.1126 187 -41.9132 188 -41.9847 189 -41.6163 190 -41.8737 191 -42.3204 192 -41.8150 193 -41.1639 194 -42.1621 195 -42.8166 196 -42.8826 197 -43.0796 198 -42.5504 199 -42.7857 200 -42.7957 201 -41.7353 202 -42.1898 203 -43.0703 204 -42.1424 205 -42.1600 206 -42.0864 207 -41.6413 208 -41.9585 209 -41.4627 210 -42.2553 211 -41.6907 212 -42.2235 213 -42.5354 214 -42.6288 215 -41.5635 216 -42.5384 217 -42.0859 218 -40.8134 219 -41.6898 220 -42.1126 221 -41.8737 222 -42.1621 223 -43.0796 224 -42.7957 225 -42.1424 226 -41.9585 227 -42.2553 228 -42.2235 229 -39.3538 230 -38.5858 231 -38.8190 232 -38.6573 233 -38.7598 234 -39.3538 235 -39.0438 236 -38.5858 237 -38.7809 238 -38.8190 239 -38.6573 240 -38.7598 241 -38.7848 242 -39.0438 243 -38.7809 244 -38.7848 245 -96.5968 246 -96.4085 247 -97.0444 248 -96.9033 249 -96.6047 250 -96.5968 251 -97.4298 252 -96.4085 253 -96.9907 254 -97.0444 255 -96.9033 256 -96.6047 257 -96.1789 258 -97.4298 259 -96.9907 260 -96.1789 E-fermi : -3.4199 XC(G=0): -4.1981 alpha+bet : -3.4415 Fermi energy: -3.4198712102 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0566 2.00000 2 -32.0566 2.00000 3 -31.7602 2.00000 4 -31.7602 2.00000 5 -31.5487 2.00000 6 -31.5487 2.00000 7 -31.5157 2.00000 8 -31.5157 2.00000 9 -31.5136 2.00000 10 -31.5136 2.00000 11 -31.4825 2.00000 12 -31.4825 2.00000 13 -31.3842 2.00000 14 -31.3842 2.00000 15 -31.3105 2.00000 16 -31.3105 2.00000 17 -27.2788 2.00000 18 -27.2788 2.00000 19 -27.2417 2.00000 20 -27.2417 2.00000 21 -27.1609 2.00000 22 -27.1609 2.00000 23 -27.0324 2.00000 24 -27.0324 2.00000 25 -26.9808 2.00000 26 -26.9808 2.00000 27 -26.9027 2.00000 28 -26.9027 2.00000 29 -26.4358 2.00000 30 -26.4358 2.00000 31 -26.3708 2.00000 32 -26.3708 2.00000 33 -24.0923 2.00000 34 -24.0923 2.00000 35 -23.9984 2.00000 36 -23.9984 2.00000 37 -23.9130 2.00000 38 -23.9130 2.00000 39 -23.6273 2.00000 40 -23.6261 2.00000 41 -23.5944 2.00000 42 -23.5939 2.00000 43 -23.5700 2.00000 44 -23.5686 2.00000 45 -23.5536 2.00000 46 -23.5506 2.00000 47 -23.5393 2.00000 48 -23.5366 2.00000 49 -23.4411 2.00000 50 -23.4411 2.00000 51 -23.4198 2.00000 52 -23.4196 2.00000 53 -23.4054 2.00000 54 -23.4048 2.00000 55 -23.3869 2.00000 56 -23.3855 2.00000 57 -23.3671 2.00000 58 -23.3666 2.00000 59 -23.3425 2.00000 60 -23.3425 2.00000 61 -23.3297 2.00000 62 -23.3295 2.00000 63 -23.2469 2.00000 64 -23.2466 2.00000 65 -23.2218 2.00000 66 -23.2217 2.00000 67 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-0.012608 -0.011123 -0.000167 6.42548 17.37303 8.39699 -0.025466 -0.022225 0.007057 1.43305 5.35816 20.64492 0.042868 -0.008391 -0.021269 8.63643 0.24196 10.54782 -0.041707 0.077692 -0.019463 7.73306 10.48482 13.78399 -0.033290 0.063786 -0.017347 -0.62455 15.07372 11.53893 -0.054415 -0.070411 -0.022599 7.10009 0.32701 10.85673 0.098201 0.075145 -0.033541 6.23210 10.78136 13.49653 -0.010536 0.021788 -0.021497 0.44250 14.05502 12.17401 -0.063451 0.070696 -0.110456 1.04103 8.44322 11.81149 0.038162 0.047776 -0.020372 6.63522 17.07285 13.82676 0.012371 0.002583 0.011443 0.59013 1.14364 21.29807 0.022904 0.054343 -0.083214 1.29479 8.35995 13.34831 -0.013878 0.007801 0.018430 6.25144 17.01320 12.31665 0.040658 0.004827 0.023762 0.74411 2.58676 20.64417 -0.044318 -0.001707 0.020289 2.48109 8.14892 8.99044 -0.028035 0.018819 0.016738 3.64401 7.20487 8.53848 -0.083620 -0.016542 -0.010710 0.57802 24.38399 11.49793 0.038393 -0.037410 0.015614 5.70411 14.24414 13.89062 0.039808 0.042877 -0.000436 0.28615 24.34014 13.03064 0.016206 0.087587 -0.084807 6.35790 12.84961 13.60359 -0.085581 -0.035209 0.104840 5.07008 19.15082 18.40537 0.031673 0.023731 -0.028768 -0.00796 21.52364 19.57814 0.034560 0.072143 0.022513 4.76130 20.70022 18.53471 -0.003718 0.005400 -0.001562 0.18372 19.95395 19.99014 0.087570 -0.065296 0.035064 5.94294 19.95382 11.33242 0.005500 0.028722 0.028382 1.74740 5.42023 14.10231 0.028623 -0.021173 -0.000562 5.81076 12.92120 20.32460 -0.066720 -0.052010 0.011599 0.49966 14.98562 17.76891 0.023206 0.022203 0.023165 6.67318 21.24497 11.86782 -0.010021 0.027503 0.002226 0.94535 4.11682 13.66583 0.005098 -0.011166 0.017413 6.40542 14.13078 21.21259 -0.010021 0.040721 -0.027320 -0.30849 14.32209 16.56591 0.020999 0.008798 -0.021301 1.60736 20.57241 16.49165 0.011601 0.004281 0.016319 6.06905 4.90045 8.98840 -0.034777 0.041328 0.035765 1.48102 18.31470 19.59965 -0.013047 -0.018995 0.050521 4.80727 10.29056 18.41089 -0.019504 0.039183 0.024660 0.32479 20.78706 17.33228 -0.012608 -0.011123 -0.000167 7.48004 4.64007 8.39699 -0.025466 -0.022225 0.007057 0.37849 18.09111 20.64492 0.042868 -0.008391 -0.021269 6.28404 9.79319 18.46041 0.020852 0.023445 0.025319 6.67850 23.21778 13.78399 -0.033290 0.063786 -0.017347 0.43001 2.34077 11.53893 -0.054415 -0.070411 -0.022599 -0.32436 12.08485 15.09092 -0.038048 -0.006265 0.061718 5.17754 23.51432 13.49653 -0.010536 0.021788 -0.021497 1.49705 1.32206 12.17401 -0.063451 0.070696 -0.110456 1.18459 12.50821 14.90624 -0.028597 0.034557 0.015244 -0.01353 21.17617 11.81149 0.038162 0.047776 -0.020372 7.68977 4.33989 13.82676 0.012371 0.002583 0.011443 -0.46443 13.87660 21.29807 0.022904 0.054343 -0.083214 6.50808 14.51432 16.75791 -0.023597 -0.053096 0.015649 0.24023 21.09290 13.34831 -0.013878 0.007801 0.018430 7.30600 4.28024 12.31665 0.040658 0.004827 0.023762 -0.31045 15.31972 20.64417 -0.044318 -0.001707 0.020289 6.12840 13.00599 17.01832 0.017883 0.091486 -0.018718 1.42653 20.88187 8.99044 -0.028035 0.018819 0.016738 5.03497 17.45089 16.73746 0.021084 -0.011290 -0.063545 2.58945 19.93782 8.53848 -0.083620 -0.016542 -0.010710 3.63097 18.11112 17.04163 -0.048655 -0.024235 0.001103 6.75866 1.51119 13.89062 0.039808 0.042877 -0.000436 7.41246 0.11666 13.60359 -0.085581 -0.035209 0.104840 6.12464 6.41787 18.40537 0.031673 0.023731 -0.028768 1.04660 8.79069 19.57814 0.034560 0.072143 0.022513 5.81586 7.96727 18.53471 -0.003718 0.005400 -0.001562 1.23828 7.22100 19.99014 0.087570 -0.065296 0.035064 1.55422 2.25267 17.76891 0.023206 0.022203 0.023165 0.74607 1.58913 16.56591 0.020999 0.008798 -0.021301 3.75272 23.02352 18.41089 -0.019504 0.039183 0.024660 5.22948 22.52614 18.46041 0.020852 0.023445 0.025319 -1.37892 24.81780 15.09092 -0.038048 -0.006265 0.061718 0.13003 25.24117 14.90624 -0.028597 0.034557 0.015244 7.56264 1.78137 16.75791 -0.023597 -0.053096 0.015649 7.18296 0.27303 17.01832 0.017883 0.091486 -0.018718 6.08952 4.71793 16.73746 0.021084 -0.011290 -0.063545 4.68553 5.37816 17.04163 -0.048655 -0.024235 0.001103 8.84035 7.99142 9.15423 -0.007790 -0.012453 0.015374 4.69261 9.93212 10.30507 -0.008898 -0.000162 0.012237 5.77123 6.67467 14.10539 0.013197 -0.006612 0.014070 1.88031 18.97540 11.27016 0.027337 0.013089 0.037693 5.74885 2.72699 18.88914 -0.022436 -0.032893 0.019107 7.78579 20.72437 9.15423 -0.007790 -0.012453 0.015374 -0.89794 17.40246 16.63257 0.009525 0.036683 0.047045 3.63805 22.66507 10.30507 -0.008898 -0.000162 0.012237 2.69680 15.68658 15.29230 0.008931 -0.006801 0.007732 4.71667 19.40762 14.10539 0.013197 -0.006612 0.014070 2.93487 6.24244 11.27016 0.027337 0.013089 0.037693 4.69429 15.45995 18.88914 -0.022436 -0.032893 0.019107 1.73524 12.72331 18.98525 0.000035 -0.009093 0.002578 0.15662 4.66951 16.63257 0.009525 0.036683 0.047045 3.75136 2.95362 15.29230 0.008931 -0.006801 0.007732 2.78980 -0.00964 18.98525 0.000035 -0.009093 0.002578 1.58742 9.65494 10.29932 -0.002336 0.027079 -0.003841 7.66341 10.40644 11.13092 0.007686 -0.018575 -0.003748 3.03286 6.00857 15.56011 0.013964 -0.003300 0.004627 4.71625 19.69555 9.72678 0.001330 0.008308 -0.027614 2.78652 3.62299 18.30390 0.035091 0.011928 0.015799 0.53286 22.38790 10.29932 -0.002336 0.027079 -0.003841 5.89640 16.03884 15.44019 0.017081 0.023866 0.024494 6.60885 23.13940 11.13092 0.007686 -0.018575 -0.003748 -0.26745 14.89434 14.54670 -0.013074 0.012858 -0.021068 1.97830 18.74153 15.56011 0.013964 -0.003300 0.004627 5.77081 6.96259 9.72678 0.001330 0.008308 -0.027614 1.73196 16.35594 18.30390 0.035091 0.011928 0.015799 4.34951 11.69802 20.04290 0.008748 -0.022339 -0.019286 6.95095 3.30588 15.44019 0.017081 0.023866 0.024494 0.78711 2.16138 14.54670 -0.013074 0.012858 -0.021068 3.29495 24.43097 20.04290 0.008748 -0.022339 -0.019286 ----------------------------------------------------------------------------------- total drift: -0.090058 -0.174422 -0.134920 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.8581557925 eV energy without entropy= -1370.8581557925 energy(sigma->0) = -1370.85815579 d Force = 0.2429111E-01[-0.134E-03, 0.487E-01] d Energy = 0.2428408E-01 0.703E-05 d Force =-0.6204091E+02[-0.619E+02,-0.621E+02] d Ewald =-0.6204086E+02-0.545E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1501745E-01 (-0.3713229E+00) number of electron 1119.9999996 magnetization augmentation part 70.0561459 magnetization free energy = -0.135008203877E+04 energy without entropy= -0.135008203877E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.7530794E-02 (-0.8809830E-02) number of electron 1119.9999996 magnetization augmentation part 70.0532975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9687 0.9687 free energy = -0.135008956956E+04 energy without entropy= -0.135008956956E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5793877E-03 (-0.2410350E-03) number of electron 1119.9999996 magnetization augmentation part 70.0551007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 1.0591 1.8905 free energy = -0.135008899017E+04 energy without entropy= -0.135008899017E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1347035E-03 (-0.1418653E-03) number of electron 1119.9999996 magnetization augmentation part 70.0564247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3927 2.2226 0.9777 0.9777 free energy = -0.135008885547E+04 energy without entropy= -0.135008885547E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.1706387E-05 (-0.2936097E-04) number of electron 1119.9999996 magnetization augmentation part 70.0564247 magnetization free energy = -0.135008885376E+04 energy without entropy= -0.135008885376E+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 -43.4127 2 -42.7818 3 -43.4127 4 -42.8238 5 -42.9640 6 -42.8827 7 -42.8922 8 -42.7818 9 -42.6023 10 -42.8238 11 -42.9640 12 -42.9278 13 -42.8827 14 -42.8922 15 -42.6023 16 -42.9278 17 -98.1518 18 -98.8934 19 -98.7075 20 -97.9672 21 -98.1518 22 -98.5831 23 -98.8584 24 -98.8934 25 -98.7075 26 -97.9672 27 -98.7755 28 -98.5831 29 -98.8584 30 -98.6431 31 -98.7755 32 -98.6431 33 -77.7553 34 -77.9402 35 -77.9728 36 -77.2926 37 -78.8221 38 -77.7553 39 -78.1577 40 -78.5151 41 -78.4034 42 -78.3743 43 -77.5772 44 -78.4038 45 -78.3720 46 -77.2272 47 -78.5545 48 -78.0169 49 -77.8129 50 -77.9402 51 -78.2752 52 -78.4533 53 -77.9728 54 -78.2637 55 -78.6039 56 -78.4379 57 -78.2926 58 -77.7038 59 -77.2926 60 -77.8933 61 -78.1621 62 -78.9543 63 -78.7349 64 -78.8489 65 -78.8309 66 -78.6052 67 -78.4472 68 -77.9155 69 -78.8221 70 -79.2155 71 -79.4138 72 -78.6370 73 -78.7139 74 -78.9710 75 -77.7303 76 -78.1577 77 -78.5151 78 -78.2038 79 -78.4034 80 -78.3743 81 -77.5772 82 -78.2895 83 -78.4038 84 -78.3720 85 -77.2272 86 -78.3356 87 -78.5545 88 -78.0169 89 -77.8129 90 -78.4311 91 -78.2752 92 -78.4533 93 -78.3347 94 -78.2637 95 -78.6039 96 -78.3532 97 -78.4379 98 -78.2926 99 -77.7038 100 -78.2788 101 -77.8933 102 -78.1621 103 -77.9539 104 -78.9543 105 -78.9257 106 -78.4362 107 -78.4166 108 -78.7349 109 -78.8489 110 -78.8309 111 -78.5985 112 -78.6052 113 -78.4472 114 -77.9155 115 -78.7499 116 -79.2155 117 -79.4138 118 -79.3839 119 -78.6370 120 -78.7139 121 -78.9710 122 -78.5973 123 -77.7303 124 -78.6417 125 -78.2038 126 -78.2895 127 -78.3356 128 -78.4311 129 -78.3347 130 -78.3532 131 -78.2788 132 -77.9539 133 -78.9257 134 -78.4362 135 -78.4166 136 -78.5985 137 -78.7499 138 -79.3839 139 -78.5973 140 -78.6417 141 -42.5756 142 -42.1450 143 -42.2314 144 -42.5058 145 -42.0265 146 -42.1251 147 -41.4074 148 -41.8082 149 -42.2757 150 -42.9631 151 -41.9154 152 -41.9677 153 -41.6326 154 -42.3179 155 -41.8096 156 -41.1944 157 -42.5756 158 -42.8260 159 -42.8943 160 -42.1450 161 -42.5457 162 -42.8112 163 -41.7214 164 -42.1811 165 -43.0872 166 -42.1490 167 -42.0832 168 -41.6436 169 -41.4614 170 -41.6955 171 -42.2314 172 -42.5323 173 -42.5058 174 -42.6280 175 -41.5593 176 -42.5352 177 -42.0793 178 -40.7933 179 -42.0265 180 -42.1251 181 -41.4074 182 -41.6823 183 -41.8082 184 -42.2757 185 -42.9631 186 -42.0994 187 -41.9154 188 -41.9677 189 -41.6326 190 -41.8591 191 -42.3179 192 -41.8096 193 -41.1944 194 -42.1498 195 -42.8260 196 -42.8943 197 -43.0705 198 -42.5457 199 -42.8112 200 -42.7946 201 -41.7214 202 -42.1811 203 -43.0872 204 -42.1384 205 -42.1490 206 -42.0832 207 -41.6436 208 -41.9513 209 -41.4614 210 -42.2432 211 -41.6955 212 -42.2182 213 -42.5323 214 -42.6280 215 -41.5593 216 -42.5352 217 -42.0793 218 -40.7933 219 -41.6823 220 -42.0994 221 -41.8591 222 -42.1498 223 -43.0705 224 -42.7946 225 -42.1384 226 -41.9513 227 -42.2432 228 -42.2182 229 -39.3451 230 -38.5827 231 -38.8194 232 -38.6555 233 -38.7648 234 -39.3451 235 -39.0472 236 -38.5827 237 -38.7817 238 -38.8194 239 -38.6555 240 -38.7648 241 -38.7878 242 -39.0472 243 -38.7817 244 -38.7878 245 -96.5931 246 -96.4070 247 -97.0444 248 -96.8966 249 -96.6117 250 -96.5931 251 -97.4312 252 -96.4070 253 -96.9870 254 -97.0444 255 -96.8966 256 -96.6117 257 -96.1856 258 -97.4312 259 -96.9870 260 -96.1856 E-fermi : -3.4213 XC(G=0): -4.2026 alpha+bet : -3.4415 Fermi energy: -3.4213321878 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0479 2.00000 2 -32.0479 2.00000 3 -31.7637 2.00000 4 -31.7637 2.00000 5 -31.5490 2.00000 6 -31.5490 2.00000 7 -31.5175 2.00000 8 -31.5175 2.00000 9 -31.5155 2.00000 10 -31.5155 2.00000 11 -31.4875 2.00000 12 -31.4875 2.00000 13 -31.3823 2.00000 14 -31.3823 2.00000 15 -31.3074 2.00000 16 -31.3074 2.00000 17 -27.2833 2.00000 18 -27.2833 2.00000 19 -27.2493 2.00000 20 -27.2493 2.00000 21 -27.1542 2.00000 22 -27.1542 2.00000 23 -27.0344 2.00000 24 -27.0344 2.00000 25 -26.9895 2.00000 26 -26.9895 2.00000 27 -26.9053 2.00000 28 -26.9053 2.00000 29 -26.4480 2.00000 30 -26.4480 2.00000 31 -26.3689 2.00000 32 -26.3689 2.00000 33 -24.0881 2.00000 34 -24.0881 2.00000 35 -24.0099 2.00000 36 -24.0099 2.00000 37 -23.9155 2.00000 38 -23.9155 2.00000 39 -23.6319 2.00000 40 -23.6310 2.00000 41 -23.5977 2.00000 42 -23.5973 2.00000 43 -23.5609 2.00000 44 -23.5598 2.00000 45 -23.5493 2.00000 46 -23.5464 2.00000 47 -23.5350 2.00000 48 -23.5322 2.00000 49 -23.4536 2.00000 50 -23.4536 2.00000 51 -23.4254 2.00000 52 -23.4252 2.00000 53 -23.4011 2.00000 54 -23.4002 2.00000 55 -23.3847 2.00000 56 -23.3832 2.00000 57 -23.3616 2.00000 58 -23.3613 2.00000 59 -23.3372 2.00000 60 -23.3371 2.00000 61 -23.3230 2.00000 62 -23.3227 2.00000 63 -23.2404 2.00000 64 -23.2400 2.00000 65 -23.2132 2.00000 66 -23.2132 2.00000 67 -23.1985 2.00000 68 -23.1985 2.00000 69 -23.1303 2.00000 70 -23.1299 2.00000 71 -23.0870 2.00000 72 -23.0868 2.00000 73 -23.0619 2.00000 74 -23.0617 2.00000 75 -23.0483 2.00000 76 -23.0478 2.00000 77 -23.0249 2.00000 78 -23.0243 2.00000 79 -22.9908 2.00000 80 -22.9904 2.00000 81 -22.9822 2.00000 82 -22.9819 2.00000 83 -22.9425 2.00000 84 -22.9421 2.00000 85 -22.9326 2.00000 86 -22.9324 2.00000 87 -22.8840 2.00000 88 -22.8830 2.00000 89 -22.8797 2.00000 90 -22.8788 2.00000 91 -22.8703 2.00000 92 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-0.060961 0.031681 -0.026370 1.04179 8.44516 11.81097 0.033771 0.033465 -0.007886 6.63660 17.07290 13.82671 0.014406 0.012749 -0.008044 0.59019 1.14335 21.29641 0.002148 0.031424 -0.024289 1.29353 8.36040 13.34852 -0.019247 -0.002532 0.003033 6.25344 17.01179 12.31628 0.034324 0.004889 0.019525 0.74267 2.58714 20.64207 -0.038010 -0.007768 0.040109 2.48039 8.14826 8.99187 -0.038737 0.024085 0.017554 3.64037 7.20506 8.53654 -0.052637 -0.025230 -0.017912 0.57922 24.38371 11.49847 0.034101 -0.042483 0.016303 5.70574 14.24533 13.88885 0.037453 0.024661 -0.013946 0.28701 24.34087 13.03125 -0.001214 0.058722 -0.058927 6.35460 12.84608 13.61270 -0.074067 -0.040878 0.105901 5.06968 19.15199 18.40208 0.029727 0.014207 -0.026814 -0.00790 21.52540 19.58010 0.025370 0.068419 0.018638 4.76060 20.70050 18.53547 0.012808 -0.003255 0.006006 0.18559 19.95306 19.98834 0.040131 -0.024143 0.021231 5.94364 19.95326 11.33234 -0.026634 0.010963 -0.008015 1.74935 5.42032 14.10259 0.023326 -0.019595 -0.006215 5.81080 12.92100 20.32503 -0.031504 -0.019584 0.000983 0.50009 14.98566 17.76936 0.004496 -0.005132 0.012068 6.67277 21.24498 11.86739 -0.012017 -0.010353 0.004713 0.94689 4.11712 13.66681 0.003094 -0.007018 0.012552 6.40254 14.13344 21.21038 -0.003509 0.051841 -0.018038 -0.30847 14.32191 16.56506 0.029945 0.005510 0.016299 1.60870 20.57284 16.49341 0.002278 0.000800 0.013969 6.06938 4.90119 8.98710 -0.010942 0.005456 0.020352 1.48163 18.31181 19.60381 -0.009990 -0.027018 0.033809 4.80679 10.29298 18.41070 0.003593 0.018622 0.007138 0.32271 20.78593 17.33213 -0.004454 -0.008834 -0.007759 7.48035 4.63982 8.39693 0.009785 -0.010868 -0.000706 0.37465 18.09137 20.64445 0.002901 -0.056944 -0.002130 6.28390 9.79386 18.45922 0.002931 0.019387 0.016216 6.67794 23.22012 13.78196 -0.000466 0.048366 -0.033778 0.42575 2.33874 11.53340 -0.082922 -0.062308 0.007585 -0.32504 12.08314 15.09254 -0.021405 -0.017428 0.058888 5.17697 23.51472 13.49492 -0.001774 0.020403 -0.008617 1.49363 1.31918 12.17063 -0.060961 0.031681 -0.026370 1.18233 12.51000 14.90742 -0.023647 0.034226 0.013356 -0.01277 21.17812 11.81097 0.033771 0.033465 -0.007886 7.69116 4.33994 13.82671 0.014406 0.012749 -0.008044 -0.46437 13.87631 21.29641 0.002148 0.031424 -0.024289 6.50886 14.51715 16.75903 -0.033522 -0.076618 0.011972 0.23897 21.09335 13.34852 -0.019247 -0.002532 0.003033 7.30800 4.27884 12.31628 0.034324 0.004889 0.019525 -0.31189 15.32009 20.64207 -0.038010 -0.007768 0.040109 6.12814 13.00583 17.01970 0.030982 0.123772 -0.022115 1.42584 20.88121 8.99187 -0.038737 0.024085 0.017554 5.03500 17.45222 16.73808 -0.000363 0.007241 -0.033977 2.58581 19.93802 8.53654 -0.052637 -0.025230 -0.017912 3.62948 18.11004 17.04335 -0.035527 -0.023901 0.006606 6.76030 1.51237 13.88885 0.037453 0.024661 -0.013946 7.40915 0.11313 13.61270 -0.074067 -0.040878 0.105901 6.12424 6.41904 18.40208 0.029727 0.014207 -0.026814 1.04666 8.79244 19.58010 0.025370 0.068419 0.018638 5.81515 7.96755 18.53547 0.012808 -0.003255 0.006006 1.24015 7.22011 19.98834 0.040131 -0.024143 0.021231 1.55465 2.25270 17.76936 0.004496 -0.005132 0.012068 0.74609 1.58895 16.56506 0.029945 0.005510 0.016299 3.75224 23.02593 18.41070 0.003593 0.018622 0.007138 5.22934 22.52682 18.45922 0.002931 0.019387 0.016216 -1.37960 24.81610 15.09254 -0.021405 -0.017428 0.058888 0.12777 25.24295 14.90742 -0.023647 0.034226 0.013356 7.56342 1.78420 16.75903 -0.033522 -0.076618 0.011972 7.18270 0.27287 17.01970 0.030982 0.123772 -0.022115 6.08955 4.71926 16.73808 -0.000363 0.007241 -0.033977 4.68404 5.37709 17.04335 -0.035527 -0.023901 0.006606 8.84064 7.99035 9.15447 -0.006985 -0.017748 0.013388 4.69224 9.93211 10.30611 -0.009635 0.000404 0.006588 5.77238 6.67458 14.10428 0.012452 -0.005422 0.011407 1.88185 18.97558 11.27093 0.022632 0.012810 0.035450 5.74879 2.72625 18.88947 -0.023167 -0.032027 0.017157 7.78608 20.72330 9.15447 -0.006985 -0.017748 0.013388 -0.89656 17.40437 16.63347 0.012911 0.037227 0.039346 3.63768 22.66507 10.30611 -0.009635 0.000404 0.006588 2.69703 15.68635 15.29269 0.009357 -0.008743 0.004523 4.71782 19.40754 14.10428 0.012452 -0.005422 0.011407 2.93641 6.24263 11.27093 0.022632 0.012810 0.035450 4.69423 15.45920 18.88947 -0.023167 -0.032027 0.017157 1.73621 12.72241 18.98605 -0.003470 -0.009408 -0.001067 0.15800 4.67141 16.63347 0.012911 0.037227 0.039346 3.75158 2.95339 15.29269 0.009357 -0.008743 0.004523 2.79077 -0.01054 18.98605 -0.003470 -0.009408 -0.001067 1.58693 9.65616 10.29956 -0.000858 0.025686 -0.005152 7.66344 10.40437 11.12992 0.006514 -0.017303 -0.001596 3.03494 6.00893 15.55989 0.013312 -0.004372 0.005647 4.71594 19.69574 9.72624 -0.002041 0.005872 -0.031466 2.78693 3.62428 18.30408 0.030760 0.007490 0.015875 0.53237 22.38911 10.29956 -0.000858 0.025686 -0.005152 5.89631 16.04052 15.44066 0.017600 0.026698 0.024980 6.60888 23.13733 11.12992 0.006514 -0.017303 -0.001596 -0.26753 14.89434 14.54525 -0.012748 0.014409 -0.011425 1.98038 18.74188 15.55989 0.013312 -0.004372 0.005647 5.77050 6.96279 9.72624 -0.002041 0.005872 -0.031466 1.73237 16.35724 18.30408 0.030760 0.007490 0.015875 4.35076 11.69749 20.04244 0.010463 -0.018475 -0.016106 6.95087 3.30756 15.44066 0.017600 0.026698 0.024980 0.78703 2.16139 14.54525 -0.012748 0.014409 -0.011425 3.29620 24.43044 20.04244 0.010463 -0.018475 -0.016106 ----------------------------------------------------------------------------------- total drift: -0.040162 -0.244614 -0.052833 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.8829304181 eV energy without entropy= -1370.8829304181 energy(sigma->0) = -1370.88293042 d Force = 0.2471358E-01[ 0.184E-01, 0.311E-01] d Energy = 0.2477463E-01-0.610E-04 d Force =-0.3898743E+02[-0.390E+02,-0.390E+02] d Ewald =-0.3898746E+02 0.229E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024775 1 .order -0.024714 -0.031064 -0.018363 (g-gl).g = 0.125E+00 g.g = 0.131E+00 gl.gl = 0.116E+00 g(Force) = 0.131E+00 g(Stress)= 0.000E+00 ortho =-0.231E-03 gamma = 1.07384 trial = 0.23682 opt step = 0.57918 (harmonic = 0.57918) maximal distance =0.02225978 next E = -1370.896143 (d E = -0.03799) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5775350E-02 (-0.7746977E+00) number of electron 1119.9999993 magnetization augmentation part 70.0687221 magnetization free energy = -0.135008308012E+04 energy without entropy= -0.135008308012E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1571186E-01 (-0.1840599E-01) number of electron 1119.9999993 magnetization augmentation part 70.0647530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9674 0.9674 free energy = -0.135009879198E+04 energy without entropy= -0.135009879198E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1255997E-02 (-0.5000321E-03) number of electron 1119.9999993 magnetization augmentation part 70.0671092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4801 1.0554 1.9049 free energy = -0.135009753598E+04 energy without entropy= -0.135009753598E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3290910E-03 (-0.3095569E-03) number of electron 1119.9999993 magnetization augmentation part 70.0688826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 2.2327 0.9743 0.9743 free energy = -0.135009720689E+04 energy without entropy= -0.135009720689E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2009505E-04 (-0.6577032E-04) number of electron 1119.9999993 magnetization augmentation part 70.0688826 magnetization free energy = -0.135009718680E+04 energy without entropy= -0.135009718680E+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 -43.4236 2 -42.7838 3 -43.4236 4 -42.8148 5 -42.9773 6 -42.8759 7 -42.8929 8 -42.7838 9 -42.5994 10 -42.8148 11 -42.9773 12 -42.9264 13 -42.8759 14 -42.8929 15 -42.5994 16 -42.9264 17 -98.1447 18 -98.8940 19 -98.6893 20 -97.9966 21 -98.1447 22 -98.5797 23 -98.8506 24 -98.8940 25 -98.6893 26 -97.9966 27 -98.7651 28 -98.5797 29 -98.8506 30 -98.6399 31 -98.7651 32 -98.6399 33 -77.7679 34 -77.9437 35 -77.9610 36 -77.2731 37 -78.8395 38 -77.7679 39 -78.1543 40 -78.5110 41 -78.3967 42 -78.3877 43 -77.6029 44 -78.4080 45 -78.3815 46 -77.2351 47 -78.5577 48 -77.9567 49 -77.8499 50 -77.9437 51 -78.2768 52 -78.4331 53 -77.9610 54 -78.2539 55 -78.6026 56 -78.4445 57 -78.2830 58 -77.7317 59 -77.2731 60 -77.8981 61 -78.1733 62 -78.9425 63 -78.7310 64 -78.8511 65 -78.8266 66 -78.6061 67 -78.4399 68 -77.9388 69 -78.8395 70 -79.2180 71 -79.4224 72 -78.6305 73 -78.7127 74 -78.9697 75 -77.7287 76 -78.1543 77 -78.5110 78 -78.1964 79 -78.3967 80 -78.3877 81 -77.6029 82 -78.2728 83 -78.4080 84 -78.3815 85 -77.2351 86 -78.3365 87 -78.5577 88 -77.9567 89 -77.8499 90 -78.4174 91 -78.2768 92 -78.4331 93 -78.3320 94 -78.2539 95 -78.6026 96 -78.3571 97 -78.4445 98 -78.2830 99 -77.7317 100 -78.2658 101 -77.8981 102 -78.1733 103 -77.9528 104 -78.9425 105 -78.9322 106 -78.4321 107 -78.4119 108 -78.7310 109 -78.8511 110 -78.8266 111 -78.6005 112 -78.6061 113 -78.4399 114 -77.9388 115 -78.7425 116 -79.2180 117 -79.4224 118 -79.3808 119 -78.6305 120 -78.7127 121 -78.9697 122 -78.5959 123 -77.7287 124 -78.6453 125 -78.1964 126 -78.2728 127 -78.3365 128 -78.4174 129 -78.3320 130 -78.3571 131 -78.2658 132 -77.9528 133 -78.9322 134 -78.4321 135 -78.4119 136 -78.6005 137 -78.7425 138 -79.3808 139 -78.5959 140 -78.6453 141 -42.6084 142 -42.2104 143 -42.2219 144 -42.5128 145 -42.0457 146 -42.1244 147 -41.3841 148 -41.7844 149 -42.2723 150 -42.9620 151 -41.9206 152 -41.9419 153 -41.6574 154 -42.3155 155 -41.8006 156 -41.2393 157 -42.6084 158 -42.8421 159 -42.9126 160 -42.2104 161 -42.5408 162 -42.8528 163 -41.7029 164 -42.1735 165 -43.1118 166 -42.1357 167 -42.0837 168 -41.6469 169 -41.4601 170 -41.7045 171 -42.2219 172 -42.5309 173 -42.5128 174 -42.6270 175 -41.5545 176 -42.5304 177 -42.0705 178 -40.7641 179 -42.0457 180 -42.1244 181 -41.3841 182 -41.6734 183 -41.7844 184 -42.2723 185 -42.9620 186 -42.0832 187 -41.9206 188 -41.9419 189 -41.6574 190 -41.8390 191 -42.3155 192 -41.8006 193 -41.2393 194 -42.1334 195 -42.8421 196 -42.9126 197 -43.0592 198 -42.5408 199 -42.8528 200 -42.7949 201 -41.7029 202 -42.1735 203 -43.1118 204 -42.1356 205 -42.1357 206 -42.0837 207 -41.6469 208 -41.9435 209 -41.4601 210 -42.2295 211 -41.7045 212 -42.2139 213 -42.5309 214 -42.6270 215 -41.5545 216 -42.5304 217 -42.0705 218 -40.7641 219 -41.6734 220 -42.0832 221 -41.8390 222 -42.1334 223 -43.0592 224 -42.7949 225 -42.1356 226 -41.9435 227 -42.2295 228 -42.2139 229 -39.3319 230 -38.5790 231 -38.8246 232 -38.6573 233 -38.7735 234 -39.3319 235 -39.0557 236 -38.5790 237 -38.7864 238 -38.8246 239 -38.6573 240 -38.7735 241 -38.7925 242 -39.0557 243 -38.7864 244 -38.7925 245 -96.5887 246 -96.4069 247 -97.0477 248 -96.8880 249 -96.6237 250 -96.5887 251 -97.4368 252 -96.4069 253 -96.9854 254 -97.0477 255 -96.8880 256 -96.6237 257 -96.1958 258 -97.4368 259 -96.9854 260 -96.1958 E-fermi : -3.4185 XC(G=0): -4.2056 alpha+bet : -3.4415 Fermi energy: -3.4185238689 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0348 2.00000 2 -32.0348 2.00000 3 -31.7722 2.00000 4 -31.7722 2.00000 5 -31.5541 2.00000 6 -31.5541 2.00000 7 -31.5221 2.00000 8 -31.5221 2.00000 9 -31.5200 2.00000 10 -31.5200 2.00000 11 -31.4960 2.00000 12 -31.4960 2.00000 13 -31.3838 2.00000 14 -31.3838 2.00000 15 -31.3039 2.00000 16 -31.3039 2.00000 17 -27.2928 2.00000 18 -27.2928 2.00000 19 -27.2650 2.00000 20 -27.2650 2.00000 21 -27.1452 2.00000 22 -27.1452 2.00000 23 -27.0395 2.00000 24 -27.0395 2.00000 25 -27.0054 2.00000 26 -27.0054 2.00000 27 -26.9120 2.00000 28 -26.9120 2.00000 29 -26.4662 2.00000 30 -26.4662 2.00000 31 -26.3657 2.00000 32 -26.3657 2.00000 33 -24.0845 2.00000 34 -24.0845 2.00000 35 -24.0286 2.00000 36 -24.0286 2.00000 37 -23.9213 2.00000 38 -23.9213 2.00000 39 -23.6389 2.00000 40 -23.6382 2.00000 41 -23.6069 2.00000 42 -23.6065 2.00000 43 -23.5506 2.00000 44 -23.5492 2.00000 45 -23.5464 2.00000 46 -23.5443 2.00000 47 -23.5313 2.00000 48 -23.5287 2.00000 49 -23.4824 2.00000 50 -23.4823 2.00000 51 -23.4277 2.00000 52 -23.4275 2.00000 53 -23.3968 2.00000 54 -23.3956 2.00000 55 -23.3821 2.00000 56 -23.3805 2.00000 57 -23.3561 2.00000 58 -23.3560 2.00000 59 -23.3325 2.00000 60 -23.3324 2.00000 61 -23.3149 2.00000 62 -23.3145 2.00000 63 -23.2331 2.00000 64 -23.2328 2.00000 65 -23.2013 2.00000 66 -23.2012 2.00000 67 -23.1894 2.00000 68 -23.1894 2.00000 69 -23.1275 2.00000 70 -23.1272 2.00000 71 -23.0904 2.00000 72 -23.0901 2.00000 73 -23.0534 2.00000 74 -23.0531 2.00000 75 -23.0509 2.00000 76 -23.0505 2.00000 77 -23.0333 2.00000 78 -23.0325 2.00000 79 -23.0026 2.00000 80 -23.0018 2.00000 81 -22.9964 2.00000 82 -22.9960 2.00000 83 -22.9429 2.00000 84 -22.9425 2.00000 85 -22.9179 2.00000 86 -22.9177 2.00000 87 -22.8832 2.00000 88 -22.8829 2.00000 89 -22.8752 2.00000 90 -22.8738 2.00000 91 -22.8706 2.00000 92 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-.162E+02 0.185E-12 0.298E-11 -.387E-11 -.514E+02 0.720E+01 0.155E+02 0.867E-01 -.609E-01 0.664E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.49929 15.27510 10.06504 -0.055825 0.027805 0.058921 -0.42426 6.30863 12.73492 0.028137 0.001525 -0.012582 2.55384 2.54214 10.06504 -0.055825 0.027805 0.058921 1.41842 10.12097 15.95092 -0.002230 0.015780 -0.031366 6.02484 15.34760 9.87429 -0.020767 0.051648 0.060730 8.41233 7.57702 18.89722 -0.070472 0.046675 -0.072223 3.71817 12.77782 12.79447 -0.026393 -0.028612 0.026845 -1.47882 19.04158 12.73492 0.028137 0.001525 -0.012582 7.96233 13.95927 18.91799 -0.021982 -0.035331 -0.058472 0.36386 22.85392 15.95092 -0.002230 0.015780 -0.031366 7.07939 2.61465 9.87429 -0.020767 0.051648 0.060730 6.12478 10.20800 16.00153 0.005045 0.017975 -0.036894 7.35777 20.30997 18.89722 -0.070472 0.046675 -0.072223 4.77273 0.04486 12.79447 -0.026393 -0.028612 0.026845 9.01688 1.22631 18.91799 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0.028229 0.012637 0.010097 6.63860 17.07296 13.82663 0.017888 0.026628 -0.035571 0.59027 1.14292 21.29400 -0.027547 -0.003391 0.063241 1.29171 8.36104 13.34881 -0.025911 -0.017654 -0.018943 6.25634 17.00976 12.31574 0.026331 0.004263 0.013883 0.74058 2.58768 20.63903 -0.028032 -0.016807 0.069057 2.47940 8.14729 8.99393 -0.052773 0.029884 0.018327 3.63511 7.20535 8.53374 -0.009009 -0.037891 -0.027819 0.58096 24.38331 11.49926 0.028618 -0.050772 0.016588 5.70811 14.24704 13.88629 0.035534 -0.002635 -0.032829 0.28826 24.34193 13.03213 -0.025291 0.016264 -0.021016 6.34982 12.84098 13.62585 -0.064685 -0.042755 0.105019 5.06909 19.15369 18.39732 0.028104 0.001603 -0.022299 -0.00782 21.52793 19.58295 0.010569 0.058323 0.014059 4.75958 20.70091 18.53659 0.036956 -0.015677 0.017068 0.18829 19.95178 19.98573 -0.025589 0.031178 0.001732 5.94466 19.95247 11.33222 -0.071994 -0.015156 -0.060893 1.75218 5.42045 14.10300 0.016885 -0.017798 -0.013419 5.81087 12.92070 20.32564 0.019832 0.026007 -0.013904 0.50071 14.98570 17.77002 -0.021415 -0.045016 -0.003449 6.67217 21.24500 11.86678 -0.013849 -0.064956 0.008259 0.94912 4.11757 13.66822 0.001025 -0.002108 0.006040 6.39839 14.13729 21.20719 0.006476 0.066964 -0.005716 -0.30844 14.32164 16.56384 0.043883 -0.000184 0.071454 1.61064 20.57347 16.49594 -0.011483 -0.003338 0.012295 6.06985 4.90227 8.98522 0.024586 -0.047053 -0.002062 1.48253 18.30763 19.60983 -0.005660 -0.038471 0.011157 4.80610 10.29647 18.41044 0.037658 -0.011863 -0.017760 0.31972 20.78430 17.33192 0.007481 -0.005933 -0.018030 7.48081 4.63946 8.39686 0.061599 0.005007 -0.011836 0.36911 18.09174 20.64377 -0.057085 -0.130501 0.027630 6.28370 9.79484 18.45750 -0.021238 0.012524 0.004163 6.67713 23.22352 13.77902 0.048002 0.026194 -0.057583 0.41960 2.33582 11.52542 -0.122963 -0.052038 0.050705 -0.32603 12.08069 15.09489 0.004537 -0.034978 0.055496 5.17613 23.51529 13.49259 0.011943 0.018352 0.010393 1.48868 1.31501 12.16575 -0.054784 -0.027077 0.097532 1.17907 12.51258 14.90914 -0.016278 0.032203 0.011357 -0.01167 21.18093 11.81021 0.028229 0.012637 0.010097 7.69315 4.34001 13.82663 0.017888 0.026628 -0.035571 -0.46429 13.87588 21.29400 -0.027547 -0.003391 0.063241 6.50999 14.52124 16.76063 -0.047043 -0.110661 0.007203 0.23716 21.09400 13.34881 -0.025911 -0.017654 -0.018943 7.31089 4.27681 12.31574 0.026331 0.004263 0.013883 -0.31398 15.32063 20.63903 -0.028032 -0.016807 0.069057 6.12778 13.00559 17.02170 0.050764 0.169739 -0.026323 1.42484 20.88025 8.99393 -0.052773 0.029884 0.018327 5.03504 17.45414 16.73896 -0.030755 0.033272 0.009374 2.58055 19.93830 8.53374 -0.009009 -0.037891 -0.027819 3.62733 18.10849 17.04585 -0.015206 -0.023881 0.016133 6.76267 1.51408 13.88629 0.035534 -0.002635 -0.032829 7.40437 0.10802 13.62585 -0.064685 -0.042755 0.105019 6.12365 6.42073 18.39732 0.028104 0.001603 -0.022299 1.04674 8.79498 19.58295 0.010569 0.058323 0.014059 5.81414 7.96796 18.53659 0.036956 -0.015677 0.017068 1.24285 7.21883 19.98573 -0.025589 0.031178 0.001732 1.55526 2.25275 17.77002 -0.021415 -0.045016 -0.003449 0.74612 1.58869 16.56384 0.043883 -0.000184 0.071454 3.75154 23.02942 18.41044 0.037658 -0.011863 -0.017760 5.22914 22.52780 18.45750 -0.021238 0.012524 0.004163 -1.38059 24.81364 15.09489 0.004537 -0.034978 0.055496 0.12451 25.24554 14.90914 -0.016278 0.032203 0.011357 7.56455 1.78829 16.76063 -0.047043 -0.110661 0.007203 7.18234 0.27264 17.02170 0.050764 0.169739 -0.026323 6.08960 4.72118 16.73896 -0.030755 0.033272 0.009374 4.68189 5.37554 17.04585 -0.015206 -0.023881 0.016133 8.84106 7.98879 9.15483 -0.002698 -0.024584 0.007864 4.69171 9.93210 10.30761 -0.009953 0.001889 -0.001260 5.77403 6.67446 14.10267 0.011683 -0.003967 0.010717 1.88407 18.97585 11.27205 0.019219 0.008704 0.030943 5.74871 2.72517 18.88995 -0.023620 -0.029682 0.016428 7.78650 20.72175 9.15483 -0.002698 -0.024584 0.007864 -0.89456 17.40712 16.63477 0.014539 0.031619 0.030591 3.63715 22.66506 10.30761 -0.009953 0.001889 -0.001260 2.69735 15.68602 15.29324 0.011147 -0.012290 -0.000332 4.71947 19.40742 14.10267 0.011683 -0.003967 0.010717 2.93863 6.24290 11.27205 0.019219 0.008704 0.030943 4.69415 15.45813 18.88995 -0.023620 -0.029682 0.016428 1.73762 12.72111 18.98721 -0.010070 -0.007551 -0.006025 0.16000 4.67416 16.63477 0.014539 0.031619 0.030591 3.75191 2.95306 15.29324 0.011147 -0.012290 -0.000332 2.79218 -0.01185 18.98721 -0.010070 -0.007551 -0.006025 1.58622 9.65791 10.29991 0.002010 0.022916 -0.005495 7.66348 10.40138 11.12847 0.005359 -0.016418 0.002200 3.03794 6.00944 15.55956 0.013499 -0.007097 0.006354 4.71548 19.69602 9.72546 -0.006676 0.001856 -0.034590 2.78752 3.62615 18.30434 0.024628 0.000760 0.015811 0.53166 22.39087 10.29991 0.002010 0.022916 -0.005495 5.89618 16.04295 15.44133 0.019485 0.031049 0.025377 6.60892 23.13433 11.12847 0.005359 -0.016418 0.002200 -0.26764 14.89435 14.54316 -0.011838 0.016945 0.002511 1.98338 18.74239 15.55956 0.013499 -0.007097 0.006354 5.77004 6.96307 9.72546 -0.006676 0.001856 -0.034590 1.73296 16.35910 18.30434 0.024628 0.000760 0.015811 4.35256 11.69673 20.04179 0.013821 -0.013651 -0.011458 6.95074 3.30999 15.44133 0.019485 0.031049 0.025377 0.78692 2.16139 14.54316 -0.011838 0.016945 0.002511 3.29800 24.42968 20.04179 0.013821 -0.013651 -0.011458 ----------------------------------------------------------------------------------- total drift: -0.173380 -0.202555 -0.015266 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.8955077899 eV energy without entropy= -1370.8955077899 energy(sigma->0) = -1370.89550779 d Force = 0.1296125E-01[-0.624E-03, 0.265E-01] d Energy = 0.1257737E-01 0.384E-03 d Force =-0.5626320E+02[-0.562E+02,-0.563E+02] d Ewald =-0.5626326E+02 0.555E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9987201E-02 (-0.3563188E+00) number of electron 1119.9999995 magnetization augmentation part 70.0714212 magnetization free energy = -0.135010719409E+04 energy without entropy= -0.135010719409E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.7447223E-02 (-0.8644199E-02) number of electron 1119.9999995 magnetization augmentation part 70.0685921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9533 0.9533 free energy = -0.135011464132E+04 energy without entropy= -0.135011464132E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5770135E-03 (-0.2155737E-03) number of electron 1119.9999995 magnetization augmentation part 70.0706092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5233 1.0444 2.0021 free energy = -0.135011406430E+04 energy without entropy= -0.135011406430E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1064336E-03 (-0.1635436E-03) number of electron 1119.9999995 magnetization augmentation part 70.0722867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 2.2667 0.9574 0.9574 free energy = -0.135011395787E+04 energy without entropy= -0.135011395787E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7877097E-06 (-0.3495798E-04) number of electron 1119.9999995 magnetization augmentation part 70.0722867 magnetization free energy = -0.135011395866E+04 energy without entropy= -0.135011395866E+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 -43.4157 2 -42.7836 3 -43.4157 4 -42.8153 5 -42.9722 6 -42.8641 7 -42.9006 8 -42.7836 9 -42.6012 10 -42.8153 11 -42.9722 12 -42.9291 13 -42.8641 14 -42.9006 15 -42.6012 16 -42.9291 17 -98.1376 18 -98.8956 19 -98.6783 20 -98.0160 21 -98.1376 22 -98.5792 23 -98.8435 24 -98.8956 25 -98.6783 26 -98.0160 27 -98.7615 28 -98.5792 29 -98.8435 30 -98.6406 31 -98.7615 32 -98.6406 33 -77.7484 34 -77.9564 35 -77.9483 36 -77.2763 37 -78.8342 38 -77.7484 39 -78.1535 40 -78.5101 41 -78.4094 42 -78.3680 43 -77.6041 44 -78.4144 45 -78.3667 46 -77.2679 47 -78.5499 48 -77.9705 49 -77.8627 50 -77.9564 51 -78.2763 52 -78.4368 53 -77.9483 54 -78.2612 55 -78.5921 56 -78.4426 57 -78.2744 58 -77.7516 59 -77.2763 60 -77.8937 61 -78.1603 62 -78.9418 63 -78.7276 64 -78.8498 65 -78.8287 66 -78.6060 67 -78.4386 68 -77.9371 69 -78.8342 70 -79.2234 71 -79.4169 72 -78.6296 73 -78.7118 74 -78.9658 75 -77.7289 76 -78.1535 77 -78.5101 78 -78.2004 79 -78.4094 80 -78.3680 81 -77.6041 82 -78.2800 83 -78.4144 84 -78.3667 85 -77.2679 86 -78.3260 87 -78.5499 88 -77.9705 89 -77.8627 90 -78.4081 91 -78.2763 92 -78.4368 93 -78.3407 94 -78.2612 95 -78.5921 96 -78.3543 97 -78.4426 98 -78.2744 99 -77.7516 100 -78.2630 101 -77.8937 102 -78.1603 103 -77.9483 104 -78.9418 105 -78.9372 106 -78.4325 107 -78.4017 108 -78.7276 109 -78.8498 110 -78.8287 111 -78.6101 112 -78.6060 113 -78.4386 114 -77.9371 115 -78.7401 116 -79.2234 117 -79.4169 118 -79.3870 119 -78.6296 120 -78.7118 121 -78.9658 122 -78.6072 123 -77.7289 124 -78.6493 125 -78.2004 126 -78.2800 127 -78.3260 128 -78.4081 129 -78.3407 130 -78.3543 131 -78.2630 132 -77.9483 133 -78.9372 134 -78.4325 135 -78.4017 136 -78.6101 137 -78.7401 138 -79.3870 139 -78.6072 140 -78.6493 141 -42.6123 142 -42.1837 143 -42.2155 144 -42.5120 145 -42.0224 146 -42.1289 147 -41.3823 148 -41.7960 149 -42.2665 150 -42.9625 151 -41.9251 152 -41.9436 153 -41.6650 154 -42.3147 155 -41.7942 156 -41.2166 157 -42.6123 158 -42.8312 159 -42.8764 160 -42.1837 161 -42.5529 162 -42.8233 163 -41.6943 164 -42.1795 165 -43.0848 166 -42.1415 167 -42.0839 168 -41.6425 169 -41.4575 170 -41.7051 171 -42.2155 172 -42.5364 173 -42.5120 174 -42.6289 175 -41.5513 176 -42.5187 177 -42.0720 178 -40.7411 179 -42.0224 180 -42.1289 181 -41.3823 182 -41.6820 183 -41.7960 184 -42.2665 185 -42.9625 186 -42.1058 187 -41.9251 188 -41.9436 189 -41.6650 190 -41.8401 191 -42.3147 192 -41.7942 193 -41.2166 194 -42.1253 195 -42.8312 196 -42.8764 197 -43.0656 198 -42.5529 199 -42.8233 200 -42.8034 201 -41.6943 202 -42.1795 203 -43.0848 204 -42.1510 205 -42.1415 206 -42.0839 207 -41.6425 208 -41.9594 209 -41.4575 210 -42.2319 211 -41.7051 212 -42.2131 213 -42.5364 214 -42.6289 215 -41.5513 216 -42.5187 217 -42.0720 218 -40.7411 219 -41.6820 220 -42.1058 221 -41.8401 222 -42.1253 223 -43.0656 224 -42.8034 225 -42.1510 226 -41.9594 227 -42.2319 228 -42.2131 229 -39.3288 230 -38.5789 231 -38.8254 232 -38.6568 233 -38.7827 234 -39.3288 235 -39.0585 236 -38.5789 237 -38.7887 238 -38.8254 239 -38.6568 240 -38.7827 241 -38.7943 242 -39.0585 243 -38.7887 244 -38.7943 245 -96.5898 246 -96.4041 247 -97.0467 248 -96.8879 249 -96.6273 250 -96.5898 251 -97.4351 252 -96.4041 253 -96.9854 254 -97.0467 255 -96.8879 256 -96.6273 257 -96.1985 258 -97.4351 259 -96.9854 260 -96.1985 E-fermi : -3.5314 XC(G=0): -4.2039 alpha+bet : -3.4415 Fermi energy: -3.5313708109 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0316 2.00000 2 -32.0316 2.00000 3 -31.7751 2.00000 4 -31.7751 2.00000 5 -31.5548 2.00000 6 -31.5548 2.00000 7 -31.5242 2.00000 8 -31.5242 2.00000 9 -31.5221 2.00000 10 -31.5221 2.00000 11 -31.5050 2.00000 12 -31.5050 2.00000 13 -31.3833 2.00000 14 -31.3833 2.00000 15 -31.3037 2.00000 16 -31.3037 2.00000 17 -27.3006 2.00000 18 -27.3006 2.00000 19 -27.2731 2.00000 20 -27.2731 2.00000 21 -27.1394 2.00000 22 -27.1394 2.00000 23 -27.0443 2.00000 24 -27.0443 2.00000 25 -27.0208 2.00000 26 -27.0208 2.00000 27 -26.9177 2.00000 28 -26.9177 2.00000 29 -26.4796 2.00000 30 -26.4796 2.00000 31 -26.3619 2.00000 32 -26.3619 2.00000 33 -24.0889 2.00000 34 -24.0889 2.00000 35 -24.0086 2.00000 36 -24.0086 2.00000 37 -23.9255 2.00000 38 -23.9255 2.00000 39 -23.6296 2.00000 40 -23.6288 2.00000 41 -23.6075 2.00000 42 -23.6071 2.00000 43 -23.5494 2.00000 44 -23.5474 2.00000 45 -23.5451 2.00000 46 -23.5438 2.00000 47 -23.5291 2.00000 48 -23.5267 2.00000 49 -23.4757 2.00000 50 -23.4756 2.00000 51 -23.4275 2.00000 52 -23.4273 2.00000 53 -23.3997 2.00000 54 -23.3987 2.00000 55 -23.3827 2.00000 56 -23.3813 2.00000 57 -23.3574 2.00000 58 -23.3573 2.00000 59 -23.3295 2.00000 60 -23.3295 2.00000 61 -23.3242 2.00000 62 -23.3240 2.00000 63 -23.2325 2.00000 64 -23.2322 2.00000 65 -23.2026 2.00000 66 -23.2026 2.00000 67 -23.2015 2.00000 68 -23.2015 2.00000 69 -23.1224 2.00000 70 -23.1222 2.00000 71 -23.0940 2.00000 72 -23.0939 2.00000 73 -23.0628 2.00000 74 -23.0626 2.00000 75 -23.0607 2.00000 76 -23.0602 2.00000 77 -23.0316 2.00000 78 -23.0305 2.00000 79 -23.0017 2.00000 80 -23.0007 2.00000 81 -22.9908 2.00000 82 -22.9903 2.00000 83 -22.9369 2.00000 84 -22.9365 2.00000 85 -22.9190 2.00000 86 -22.9187 2.00000 87 -22.8829 2.00000 88 -22.8826 2.00000 89 -22.8764 2.00000 90 -22.8747 2.00000 91 -22.8693 2.00000 92 -22.8680 2.00000 93 -22.8344 2.00000 94 -22.8341 2.00000 95 -22.8245 2.00000 96 -22.8244 2.00000 97 -22.8054 2.00000 98 -22.8054 2.00000 99 -22.7504 2.00000 100 -22.7503 2.00000 101 -22.7354 2.00000 102 -22.7354 2.00000 103 -22.7179 2.00000 104 -22.7179 2.00000 105 -22.6817 2.00000 106 -22.6816 2.00000 107 -22.6376 2.00000 108 -22.6375 2.00000 109 -22.4834 2.00000 110 -22.4830 2.00000 111 -22.4301 2.00000 112 -22.4301 2.00000 113 -22.3738 2.00000 114 -22.3738 2.00000 115 -22.3287 2.00000 116 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17.37228 8.39664 0.034309 -0.010642 -0.005380 1.41958 5.35708 20.64379 -0.015378 -0.086446 0.009465 8.63530 0.24445 10.54422 0.067139 -0.022310 -0.026056 7.73193 10.49293 13.77645 -0.001549 0.052979 -0.035166 -0.64038 15.06629 11.52149 -0.033927 -0.097574 0.021854 7.10346 0.32954 10.85642 -0.042639 -0.049102 0.017923 6.23038 10.78295 13.49138 -0.016896 0.009427 -0.011935 0.43042 14.04512 12.16433 -0.076653 0.025271 0.006191 1.04394 8.44981 11.80991 0.023730 -0.001579 0.020988 6.64003 17.07339 13.82606 0.014624 0.016152 -0.017448 0.58992 1.14263 21.29353 -0.004608 0.035051 -0.022282 1.29027 8.36116 13.34871 -0.018437 -0.013238 -0.008499 6.25841 17.00863 12.31563 0.017442 -0.002494 0.003956 0.73895 2.58775 20.63827 -0.021173 -0.003776 0.069208 2.47803 8.14717 8.99541 -0.053215 0.024508 0.015515 3.63190 7.20496 8.53169 -0.007684 -0.039814 -0.028296 0.58240 24.38233 11.49996 0.029400 -0.042913 0.021866 5.71002 14.24800 13.88430 0.036548 -0.000765 -0.031162 0.28862 24.34279 13.03234 -0.020702 0.021154 -0.021972 6.34607 12.83736 13.63510 -0.052612 -0.049289 0.108354 5.06916 19.15470 18.39421 0.030031 0.002368 -0.013837 -0.00761 21.53028 19.58482 -0.004992 0.040752 0.012895 4.75954 20.70092 18.53749 0.041277 -0.012449 0.020666 0.18949 19.95149 19.98422 -0.060327 0.061163 -0.012776 5.94420 19.95178 11.33125 -0.023872 0.005742 -0.012559 1.75409 5.42026 14.10304 0.027032 -0.010131 -0.002497 5.81119 12.92091 20.32580 0.027410 0.032370 -0.015786 0.50075 14.98507 17.77036 -0.020054 -0.046983 -0.009360 6.67162 21.24405 11.86654 -0.004096 -0.015014 0.000824 0.95044 4.11780 13.66914 0.001808 0.007563 0.000775 6.39605 14.14053 21.20524 0.008905 0.064157 -0.007387 -0.30778 14.32149 16.56417 0.035502 0.006341 0.017682 1.61160 20.57378 16.49761 -0.014472 -0.011506 0.007085 6.07049 4.90220 8.98409 0.014315 -0.035839 0.002085 1.48297 18.30462 19.61352 0.005216 -0.045822 -0.014003 4.80625 10.29833 18.41002 0.025526 -0.003853 -0.010870 0.31808 20.78326 17.33152 0.001298 -0.010113 -0.016353 7.48198 4.63932 8.39664 0.034309 -0.010642 -0.005380 0.36502 18.09004 20.64379 -0.015378 -0.086446 0.009465 6.28327 9.79560 18.45655 -0.035689 0.006293 -0.001142 6.67737 23.22589 13.77645 -0.001549 0.052979 -0.035166 0.41418 2.33334 11.52149 -0.033927 -0.097574 0.021854 -0.32655 12.07873 15.09708 -0.002245 -0.032292 0.057800 5.17582 23.51590 13.49138 -0.016896 0.009427 -0.011935 1.48498 1.31217 12.16433 -0.076653 0.025271 0.006191 1.17692 12.51457 14.91031 -0.012805 0.037013 0.011043 -0.01062 21.18276 11.80991 0.023730 -0.001579 0.020988 7.69459 4.34044 13.82606 0.014624 0.016152 -0.017448 -0.46464 13.87558 21.29353 -0.004608 0.035051 -0.022282 6.50996 14.52201 16.76168 -0.047433 -0.085711 -0.009797 0.23571 21.09411 13.34871 -0.018437 -0.013238 -0.008499 7.31297 4.27568 12.31563 0.017442 -0.002494 0.003956 -0.31561 15.32070 20.63827 -0.021173 -0.003776 0.069208 6.12831 13.00796 17.02248 0.039713 0.141677 -0.031721 1.42348 20.88013 8.99541 -0.053215 0.024508 0.015515 5.03461 17.45575 16.73962 -0.029549 0.030755 0.008753 2.57734 19.93791 8.53169 -0.007684 -0.039814 -0.028296 3.62585 18.10724 17.04755 -0.007352 -0.023388 0.019467 6.76458 1.51504 13.88430 0.036548 -0.000765 -0.031162 7.40063 0.10440 13.63510 -0.052612 -0.049289 0.108354 6.12372 6.42175 18.39421 0.030031 0.002368 -0.013837 1.04695 8.79732 19.58482 -0.004992 0.040752 0.012895 5.81409 7.96797 18.53749 0.041277 -0.012449 0.020666 1.24405 7.21854 19.98422 -0.060327 0.061163 -0.012776 1.55531 2.25211 17.77036 -0.020054 -0.046983 -0.009360 0.74678 1.58853 16.56417 0.035502 0.006341 0.017682 3.75169 23.03129 18.41002 0.025526 -0.003853 -0.010870 5.22871 22.52855 18.45655 -0.035689 0.006293 -0.001142 -1.38110 24.81169 15.09708 -0.002245 -0.032292 0.057800 0.12236 25.24752 14.91031 -0.012805 0.037013 0.011043 7.56452 1.78905 16.76168 -0.047433 -0.085711 -0.009797 7.18287 0.27500 17.02248 0.039713 0.141677 -0.031721 6.08917 4.72280 16.73962 -0.029549 0.030755 0.008753 4.68041 5.37428 17.04755 -0.007352 -0.023388 0.019467 8.84127 7.98752 9.15516 -0.003473 -0.023221 0.007979 4.69125 9.93213 10.30847 -0.007971 -0.000480 -0.002750 5.77517 6.67433 14.10189 0.010170 -0.004615 0.008652 1.88566 18.97614 11.27316 0.018239 0.004804 0.029630 5.74831 2.72411 18.89047 -0.025824 -0.026094 0.012990 7.78671 20.72048 9.15516 -0.003473 -0.023221 0.007979 -0.89318 17.40919 16.63597 0.017415 0.028479 0.023427 3.63669 22.66508 10.30847 -0.007971 -0.000480 -0.002750 2.69770 15.68565 15.29357 0.011695 -0.010268 -0.000942 4.72061 19.40729 14.10189 0.010170 -0.004615 0.008652 2.94021 6.24318 11.27316 0.018239 0.004804 0.029630 4.69375 15.45706 18.89047 -0.025824 -0.026094 0.012990 1.73829 12.72023 18.98780 -0.011544 -0.009052 -0.008618 0.16138 4.67624 16.63597 0.017415 0.028479 0.023427 3.75226 2.95269 15.29357 0.011695 -0.010268 -0.000942 2.79285 -0.01272 18.98780 -0.011544 -0.009052 -0.008618 1.58583 9.65928 10.30004 0.003288 0.022060 -0.004276 7.66359 10.39939 11.12766 0.003255 -0.007821 0.003013 3.03990 6.00963 15.55946 0.013644 -0.008200 0.008776 4.71512 19.69621 9.72449 -0.004116 0.001910 -0.028815 2.78822 3.62725 18.30473 0.020129 -0.005552 0.015160 0.53127 22.39223 10.30004 0.003288 0.022060 -0.004276 5.89640 16.04483 15.44210 0.020077 0.029789 0.027245 6.60903 23.13234 11.12766 0.003255 -0.007821 0.003013 -0.26788 14.89460 14.54197 -0.010027 0.017558 0.001867 1.98534 18.74259 15.55946 0.013644 -0.008200 0.008776 5.76968 6.96326 9.72449 -0.004116 0.001910 -0.028815 1.73367 16.36021 18.30473 0.020129 -0.005552 0.015160 4.35382 11.69608 20.04124 0.012939 -0.010629 -0.007742 6.95095 3.31187 15.44210 0.020077 0.029789 0.027245 0.78668 2.16164 14.54197 -0.010027 0.017558 0.001867 3.29926 24.42903 20.04124 0.012939 -0.010629 -0.007742 ----------------------------------------------------------------------------------- total drift: -0.163017 -0.110199 -0.073371 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.9149297970 eV energy without entropy= -1370.9149297969 energy(sigma->0) = -1370.91492980 d Force = 0.1938426E-01[ 0.132E-01, 0.255E-01] d Energy = 0.1942201E-01-0.377E-04 d Force =-0.3428913E+02[-0.343E+02,-0.343E+02] d Ewald =-0.3428915E+02 0.184E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019422 1 .order -0.019384 -0.025545 -0.013224 (g-gl).g = 0.862E-01 g.g = 0.849E-01 gl.gl = 0.131E+00 g(Force) = 0.849E-01 g(Stress)= 0.000E+00 ortho =-0.182E-02 gamma = 0.65620 trial = 0.30529 opt step = 0.63295 (harmonic = 0.63295) maximal distance =0.01916978 next E = -1370.921989 (d E = -0.02648) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3180935E-02 (-0.4106234E+00) number of electron 1119.9999997 magnetization augmentation part 70.0752340 magnetization free energy = -0.135011077694E+04 energy without entropy= -0.135011077694E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.8544494E-02 (-0.9936970E-02) number of electron 1119.9999997 magnetization augmentation part 70.0723241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9554 0.9554 free energy = -0.135011932143E+04 energy without entropy= -0.135011932143E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6952140E-03 (-0.2473582E-03) number of electron 1119.9999997 magnetization augmentation part 70.0744609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5285 1.0407 2.0163 free energy = -0.135011862622E+04 energy without entropy= -0.135011862622E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1574034E-03 (-0.1914789E-03) number of electron 1119.9999997 magnetization augmentation part 70.0762824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 2.2683 0.9560 0.9560 free energy = -0.135011846881E+04 energy without entropy= -0.135011846881E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.8538380E-05 (-0.4186803E-04) number of electron 1119.9999997 magnetization augmentation part 70.0762824 magnetization free energy = -0.135011846027E+04 energy without entropy= -0.135011846027E+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 -43.4051 2 -42.7834 3 -43.4051 4 -42.8175 5 -42.9645 6 -42.8503 7 -42.9097 8 -42.7834 9 -42.6035 10 -42.8175 11 -42.9645 12 -42.9333 13 -42.8503 14 -42.9097 15 -42.6035 16 -42.9333 17 -98.1291 18 -98.8972 19 -98.6667 20 -98.0360 21 -98.1291 22 -98.5796 23 -98.8344 24 -98.8972 25 -98.6667 26 -98.0360 27 -98.7581 28 -98.5796 29 -98.8344 30 -98.6420 31 -98.7581 32 -98.6420 33 -77.7269 34 -77.9691 35 -77.9338 36 -77.2786 37 -78.8275 38 -77.7269 39 -78.1531 40 -78.5084 41 -78.4226 42 -78.3465 43 -77.6041 44 -78.4208 45 -78.3513 46 -77.3015 47 -78.5428 48 -77.9850 49 -77.8751 50 -77.9691 51 -78.2767 52 -78.4387 53 -77.9338 54 -78.2698 55 -78.5804 56 -78.4405 57 -78.2664 58 -77.7722 59 -77.2786 60 -77.8904 61 -78.1460 62 -78.9421 63 -78.7245 64 -78.8480 65 -78.8303 66 -78.6054 67 -78.4376 68 -77.9333 69 -78.8275 70 -79.2303 71 -79.4106 72 -78.6300 73 -78.7098 74 -78.9617 75 -77.7312 76 -78.1531 77 -78.5084 78 -78.2052 79 -78.4226 80 -78.3465 81 -77.6041 82 -78.2887 83 -78.4208 84 -78.3513 85 -77.3015 86 -78.3152 87 -78.5428 88 -77.9850 89 -77.8751 90 -78.3991 91 -78.2767 92 -78.4387 93 -78.3506 94 -78.2698 95 -78.5804 96 -78.3522 97 -78.4405 98 -78.2664 99 -77.7722 100 -78.2598 101 -77.8904 102 -78.1460 103 -77.9440 104 -78.9421 105 -78.9420 106 -78.4327 107 -78.3887 108 -78.7245 109 -78.8480 110 -78.8303 111 -78.6196 112 -78.6054 113 -78.4376 114 -77.9333 115 -78.7375 116 -79.2303 117 -79.4106 118 -79.3947 119 -78.6300 120 -78.7098 121 -78.9617 122 -78.6207 123 -77.7312 124 -78.6519 125 -78.2052 126 -78.2887 127 -78.3152 128 -78.3991 129 -78.3506 130 -78.3522 131 -78.2598 132 -77.9440 133 -78.9420 134 -78.4327 135 -78.3887 136 -78.6196 137 -78.7375 138 -79.3947 139 -78.6207 140 -78.6519 141 -42.6140 142 -42.1524 143 -42.2106 144 -42.5130 145 -41.9980 146 -42.1329 147 -41.3807 148 -41.8098 149 -42.2595 150 -42.9633 151 -41.9291 152 -41.9472 153 -41.6691 154 -42.3131 155 -41.7885 156 -41.1878 157 -42.6140 158 -42.8206 159 -42.8361 160 -42.1524 161 -42.5675 162 -42.7901 163 -41.6866 164 -42.1850 165 -43.0555 166 -42.1491 167 -42.0830 168 -41.6370 169 -41.4572 170 -41.7081 171 -42.2106 172 -42.5418 173 -42.5130 174 -42.6292 175 -41.5470 176 -42.5027 177 -42.0732 178 -40.7133 179 -41.9980 180 -42.1329 181 -41.3807 182 -41.6903 183 -41.8098 184 -42.2595 185 -42.9633 186 -42.1304 187 -41.9291 188 -41.9472 189 -41.6691 190 -41.8417 191 -42.3131 192 -41.7885 193 -41.1878 194 -42.1172 195 -42.8206 196 -42.8361 197 -43.0746 198 -42.5675 199 -42.7901 200 -42.8144 201 -41.6866 202 -42.1850 203 -43.0555 204 -42.1679 205 -42.1491 206 -42.0830 207 -41.6370 208 -41.9774 209 -41.4572 210 -42.2335 211 -41.7081 212 -42.2108 213 -42.5418 214 -42.6292 215 -41.5470 216 -42.5027 217 -42.0732 218 -40.7133 219 -41.6903 220 -42.1304 221 -41.8417 222 -42.1172 223 -43.0746 224 -42.8144 225 -42.1679 226 -41.9774 227 -42.2335 228 -42.2108 229 -39.3291 230 -38.5801 231 -38.8252 232 -38.6564 233 -38.7918 234 -39.3291 235 -39.0595 236 -38.5801 237 -38.7901 238 -38.8252 239 -38.6564 240 -38.7918 241 -38.7957 242 -39.0595 243 -38.7901 244 -38.7957 245 -96.5928 246 -96.4022 247 -97.0446 248 -96.8890 249 -96.6298 250 -96.5928 251 -97.4330 252 -96.4022 253 -96.9850 254 -97.0446 255 -96.8890 256 -96.6298 257 -96.2012 258 -97.4330 259 -96.9850 260 -96.2012 E-fermi : -3.5268 XC(G=0): -4.2022 alpha+bet : -3.4415 Fermi energy: -3.5267992182 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0319 2.00000 2 -32.0318 2.00000 3 -31.7763 2.00000 4 -31.7763 2.00000 5 -31.5545 2.00000 6 -31.5545 2.00000 7 -31.5260 2.00000 8 -31.5260 2.00000 9 -31.5234 2.00000 10 -31.5234 2.00000 11 -31.5136 2.00000 12 -31.5136 2.00000 13 -31.3827 2.00000 14 -31.3827 2.00000 15 -31.3050 2.00000 16 -31.3050 2.00000 17 -27.3094 2.00000 18 -27.3093 2.00000 19 -27.2807 2.00000 20 -27.2807 2.00000 21 -27.1338 2.00000 22 -27.1338 2.00000 23 -27.0503 2.00000 24 -27.0503 2.00000 25 -27.0379 2.00000 26 -27.0378 2.00000 27 -26.9249 2.00000 28 -26.9249 2.00000 29 -26.4933 2.00000 30 -26.4933 2.00000 31 -26.3569 2.00000 32 -26.3569 2.00000 33 -24.0959 2.00000 34 -24.0959 2.00000 35 -23.9851 2.00000 36 -23.9851 2.00000 37 -23.9309 2.00000 38 -23.9309 2.00000 39 -23.6196 2.00000 40 -23.6186 2.00000 41 -23.6079 2.00000 42 -23.6075 2.00000 43 -23.5487 2.00000 44 -23.5465 2.00000 45 -23.5430 2.00000 46 -23.5419 2.00000 47 -23.5279 2.00000 48 -23.5257 2.00000 49 -23.4660 2.00000 50 -23.4659 2.00000 51 -23.4263 2.00000 52 -23.4262 2.00000 53 -23.4044 2.00000 54 -23.4039 2.00000 55 -23.3828 2.00000 56 -23.3817 2.00000 57 -23.3579 2.00000 58 -23.3578 2.00000 59 -23.3337 2.00000 60 -23.3330 2.00000 61 -23.3271 2.00000 62 -23.3267 2.00000 63 -23.2332 2.00000 64 -23.2329 2.00000 65 -23.2166 2.00000 66 -23.2166 2.00000 67 -23.2031 2.00000 68 -23.2031 2.00000 69 -23.1277 2.00000 70 -23.1277 2.00000 71 -23.0866 2.00000 72 -23.0863 2.00000 73 -23.0729 2.00000 74 -23.0726 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0.022860 6.76662 1.51608 13.88218 0.037434 0.001636 -0.029951 7.39660 0.10052 13.64502 -0.045115 -0.051021 0.109165 6.12380 6.42284 18.39087 0.031809 0.003842 -0.005071 1.04717 8.79984 19.58683 -0.023740 0.019023 0.012029 5.81404 7.96798 18.53846 0.045886 -0.009233 0.024707 1.24534 7.21822 19.98261 -0.097372 0.092562 -0.028546 1.55536 2.25143 17.77071 -0.018402 -0.047941 -0.015642 0.74749 1.58836 16.56453 0.026078 0.014338 -0.040678 3.75185 23.03329 18.40957 0.012042 0.005692 -0.003146 5.22825 22.52937 18.45553 -0.051640 0.000045 -0.006736 -1.38165 24.80959 15.09943 -0.010087 -0.028775 0.060298 0.12005 25.24965 14.91156 -0.009921 0.042544 0.010705 7.56448 1.78987 16.76281 -0.048232 -0.058516 -0.027858 7.18344 0.27754 17.02332 0.028088 0.113137 -0.037109 6.08871 4.72453 16.74032 -0.028457 0.028509 0.007897 4.67882 5.37293 17.04937 0.000321 -0.022339 0.022860 8.84149 7.98616 9.15551 -0.002508 -0.021684 0.006940 4.69076 9.93215 10.30940 -0.006249 -0.002976 -0.005311 5.77640 6.67419 14.10105 0.009868 -0.006146 0.006052 1.88736 18.97644 11.27435 0.013086 0.002686 0.024046 5.74789 2.72296 18.89103 -0.029681 -0.025984 0.007657 7.78693 20.71912 9.15551 -0.002508 -0.021684 0.006940 -0.89170 17.41142 16.63727 0.021384 0.028754 0.017452 3.63620 22.66511 10.30940 -0.006249 -0.002976 -0.005311 2.69808 15.68524 15.29391 0.011881 -0.008913 -0.004025 4.72184 19.40715 14.10105 0.009868 -0.006146 0.006052 2.94191 6.24349 11.27435 0.013086 0.002686 0.024046 4.69333 15.45591 18.89103 -0.029681 -0.025984 0.007657 1.73901 12.71929 18.98843 -0.014945 -0.009357 -0.009904 0.16286 4.67847 16.63727 0.021384 0.028754 0.017452 3.75264 2.95229 15.29391 0.011881 -0.008913 -0.004025 2.79357 -0.01366 18.98843 -0.014945 -0.009357 -0.009904 1.58541 9.66074 10.30017 0.004008 0.021756 -0.003263 7.66370 10.39725 11.12679 0.000980 0.000660 0.003489 3.04200 6.00984 15.55935 0.014299 -0.008747 0.010868 4.71472 19.69642 9.72345 -0.001555 0.002950 -0.023727 2.78898 3.62844 18.30515 0.015384 -0.012472 0.013900 0.53086 22.39370 10.30017 0.004008 0.021756 -0.003263 5.89662 16.04685 15.44292 0.020527 0.028346 0.029450 6.60914 23.13020 11.12679 0.000980 0.000660 0.003489 -0.26814 14.89487 14.54070 -0.008246 0.017878 0.001060 1.98744 18.74280 15.55935 0.014299 -0.008747 0.010868 5.76928 6.96347 9.72345 -0.001555 0.002950 -0.023727 1.73443 16.36139 18.30515 0.015384 -0.012472 0.013900 4.35518 11.69538 20.04065 0.012289 -0.006711 -0.004202 6.95118 3.31389 15.44292 0.020527 0.028346 0.029450 0.78642 2.16191 14.54070 -0.008246 0.017878 0.001060 3.30062 24.42834 20.04065 0.012289 -0.006711 -0.004202 ----------------------------------------------------------------------------------- total drift: -0.064758 -0.142526 -0.099822 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.9222799671 eV energy without entropy= -1370.9222799671 energy(sigma->0) = -1370.92227997 d Force = 0.7380054E-02[ 0.567E-03, 0.142E-01] d Energy = 0.7350170E-02 0.299E-04 d Force =-0.3675964E+02[-0.367E+02,-0.368E+02] d Ewald =-0.3675966E+02 0.169E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1096782E-01 (-0.4017885E+00) number of electron 1119.9999990 magnetization augmentation part 70.0728746 magnetization free energy = -0.135012943663E+04 energy without entropy= -0.135012943663E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8241558E-02 (-0.9296928E-02) number of electron 1119.9999990 magnetization augmentation part 70.0750476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9642 0.9642 free energy = -0.135013767819E+04 energy without entropy= -0.135013767819E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4920715E-03 (-0.2173554E-03) number of electron 1119.9999990 magnetization augmentation part 70.0736637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4195 1.0235 1.8154 free energy = -0.135013718612E+04 energy without entropy= -0.135013718612E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7209186E-04 (-0.1652578E-03) number of electron 1119.9999990 magnetization augmentation part 70.0724987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3219 2.0555 0.9551 0.9551 free energy = -0.135013711403E+04 energy without entropy= -0.135013711403E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.4809801E-05 (-0.2897600E-04) number of electron 1119.9999990 magnetization augmentation part 70.0724987 magnetization free energy = -0.135013710922E+04 energy without entropy= -0.135013710922E+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 -43.3974 2 -42.7835 3 -43.3974 4 -42.8145 5 -42.9607 6 -42.8547 7 -42.9021 8 -42.7835 9 -42.6059 10 -42.8145 11 -42.9607 12 -42.9349 13 -42.8547 14 -42.9021 15 -42.6059 16 -42.9349 17 -98.1256 18 -98.9045 19 -98.6721 20 -98.0383 21 -98.1256 22 -98.5828 23 -98.8380 24 -98.9045 25 -98.6721 26 -98.0383 27 -98.7584 28 -98.5828 29 -98.8380 30 -98.6471 31 -98.7584 32 -98.6471 33 -77.7264 34 -77.9546 35 -77.9448 36 -77.2599 37 -78.8170 38 -77.7264 39 -78.1543 40 -78.5073 41 -78.4154 42 -78.3425 43 -77.6240 44 -78.4225 45 -78.3547 46 -77.2971 47 -78.5672 48 -77.9867 49 -77.8796 50 -77.9546 51 -78.2792 52 -78.4292 53 -77.9448 54 -78.2696 55 -78.5907 56 -78.4468 57 -78.2700 58 -77.7748 59 -77.2599 60 -77.8947 61 -78.1516 62 -78.9372 63 -78.7215 64 -78.8479 65 -78.8324 66 -78.6076 67 -78.4345 68 -77.9226 69 -78.8170 70 -79.2341 71 -79.4144 72 -78.6308 73 -78.7129 74 -78.9639 75 -77.7311 76 -78.1543 77 -78.5073 78 -78.2097 79 -78.4154 80 -78.3425 81 -77.6240 82 -78.2856 83 -78.4225 84 -78.3547 85 -77.2971 86 -78.3150 87 -78.5672 88 -77.9867 89 -77.8796 90 -78.4094 91 -78.2792 92 -78.4292 93 -78.3450 94 -78.2696 95 -78.5907 96 -78.3564 97 -78.4468 98 -78.2700 99 -77.7748 100 -78.2533 101 -77.8947 102 -78.1516 103 -77.9574 104 -78.9372 105 -78.9395 106 -78.4410 107 -78.3921 108 -78.7215 109 -78.8479 110 -78.8324 111 -78.6306 112 -78.6076 113 -78.4345 114 -77.9226 115 -78.7391 116 -79.2341 117 -79.4144 118 -79.3957 119 -78.6308 120 -78.7129 121 -78.9639 122 -78.6390 123 -77.7311 124 -78.6559 125 -78.2097 126 -78.2856 127 -78.3150 128 -78.4094 129 -78.3450 130 -78.3564 131 -78.2533 132 -77.9574 133 -78.9395 134 -78.4410 135 -78.3921 136 -78.6306 137 -78.7391 138 -79.3957 139 -78.6390 140 -78.6559 141 -42.5800 142 -42.1309 143 -42.2032 144 -42.5028 145 -41.9943 146 -42.1317 147 -41.3957 148 -41.8074 149 -42.2612 150 -42.9633 151 -41.9316 152 -41.9514 153 -41.6454 154 -42.3137 155 -41.7867 156 -41.1697 157 -42.5800 158 -42.8323 159 -42.8361 160 -42.1309 161 -42.5615 162 -42.7891 163 -41.6914 164 -42.1923 165 -43.0672 166 -42.1546 167 -42.0830 168 -41.6323 169 -41.4572 170 -41.7037 171 -42.2032 172 -42.5469 173 -42.5028 174 -42.6191 175 -41.5523 176 -42.5079 177 -42.0875 178 -40.7223 179 -41.9943 180 -42.1317 181 -41.3957 182 -41.7159 183 -41.8074 184 -42.2612 185 -42.9633 186 -42.1408 187 -41.9316 188 -41.9514 189 -41.6454 190 -41.8426 191 -42.3137 192 -41.7867 193 -41.1697 194 -42.1318 195 -42.8323 196 -42.8361 197 -43.0802 198 -42.5615 199 -42.7891 200 -42.8156 201 -41.6914 202 -42.1923 203 -43.0672 204 -42.1840 205 -42.1546 206 -42.0830 207 -41.6323 208 -42.0015 209 -41.4572 210 -42.2444 211 -41.7037 212 -42.2174 213 -42.5469 214 -42.6191 215 -41.5523 216 -42.5079 217 -42.0875 218 -40.7223 219 -41.7159 220 -42.1408 221 -41.8426 222 -42.1318 223 -43.0802 224 -42.8156 225 -42.1840 226 -42.0015 227 -42.2444 228 -42.2174 229 -39.3266 230 -38.5746 231 -38.8271 232 -38.6582 233 -38.7975 234 -39.3266 235 -39.0638 236 -38.5746 237 -38.7920 238 -38.8271 239 -38.6582 240 -38.7975 241 -38.7991 242 -39.0638 243 -38.7920 244 -38.7991 245 -96.5911 246 -96.4010 247 -97.0462 248 -96.8854 249 -96.6324 250 -96.5911 251 -97.4322 252 -96.4010 253 -96.9848 254 -97.0462 255 -96.8854 256 -96.6324 257 -96.2025 258 -97.4322 259 -96.9848 260 -96.2025 E-fermi : -3.5301 XC(G=0): -4.2011 alpha+bet : -3.4415 Fermi energy: -3.5300900328 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0293 2.00000 2 -32.0293 2.00000 3 -31.7806 2.00000 4 -31.7806 2.00000 5 -31.5565 2.00000 6 -31.5565 2.00000 7 -31.5292 2.00000 8 -31.5292 2.00000 9 -31.5258 2.00000 10 -31.5258 2.00000 11 -31.5190 2.00000 12 -31.5190 2.00000 13 -31.3844 2.00000 14 -31.3844 2.00000 15 -31.2997 2.00000 16 -31.2997 2.00000 17 -27.3141 2.00000 18 -27.3141 2.00000 19 -27.2757 2.00000 20 -27.2757 2.00000 21 -27.1312 2.00000 22 -27.1312 2.00000 23 -27.0517 2.00000 24 -27.0517 2.00000 25 -27.0318 2.00000 26 -27.0318 2.00000 27 -26.9243 2.00000 28 -26.9243 2.00000 29 -26.4826 2.00000 30 -26.4826 2.00000 31 -26.3698 2.00000 32 -26.3698 2.00000 33 -24.0972 2.00000 34 -24.0972 2.00000 35 -23.9902 2.00000 36 -23.9902 2.00000 37 -23.9349 2.00000 38 -23.9349 2.00000 39 -23.6246 2.00000 40 -23.6236 2.00000 41 -23.6031 2.00000 42 -23.6026 2.00000 43 -23.5525 2.00000 44 -23.5508 2.00000 45 -23.5475 2.00000 46 -23.5464 2.00000 47 -23.5221 2.00000 48 -23.5204 2.00000 49 -23.4497 2.00000 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16.85149 13.67093 -0.000178 0.005411 -0.004668 7.44601 1.41506 21.20112 0.007781 0.054129 -0.015067 2.66786 7.84119 16.50103 -0.022442 -0.017793 -0.000859 5.01729 17.63469 8.98187 -0.007973 -0.003364 0.009022 2.53865 5.56476 19.62047 -0.010724 -0.018971 0.000680 1.36921 8.04798 17.33052 0.008296 -0.004236 -0.015886 6.42988 17.37161 8.39621 0.011893 -0.017773 -0.002145 1.41166 5.35306 20.64367 0.058525 -0.000944 -0.019682 8.63703 0.24504 10.54140 0.003343 0.037565 -0.022851 7.73163 10.49893 13.77104 -0.022351 0.064740 -0.026307 -0.65055 15.05916 11.51335 0.053677 -0.129455 -0.021185 7.10307 0.32866 10.85710 0.056996 0.033021 -0.022469 6.22906 10.78419 13.48840 -0.025708 0.002202 -0.011024 0.42144 14.04050 12.16013 -0.091830 0.080002 -0.102738 1.04636 8.45331 11.80977 0.017632 -0.007356 0.014914 6.64310 17.07435 13.82492 0.008941 -0.002425 0.019344 0.58947 1.14311 21.29094 0.007326 0.042427 -0.075707 1.28717 8.36128 13.34852 -0.004282 0.000544 0.013928 6.26277 17.00620 12.31531 0.017055 0.001020 -0.000752 0.73541 2.58805 20.63771 -0.001797 -0.022349 0.051805 2.47448 8.14720 8.99861 -0.048708 0.024490 0.011623 3.62525 7.20358 8.52710 -0.029218 -0.034290 -0.024082 0.58577 24.37985 11.50179 0.034469 -0.022887 0.025461 5.71444 14.24998 13.87983 0.038248 0.013867 -0.021340 0.28912 24.34492 13.03243 0.000884 0.051837 -0.038693 6.33777 12.82925 13.65552 -0.053454 -0.036641 0.100938 5.06976 19.15683 18.38779 0.026212 -0.006199 -0.003824 -0.00753 21.53533 19.58881 -0.014699 0.022933 0.007606 4.76009 20.70081 18.53968 0.030263 0.010200 0.017076 0.19056 19.95222 19.98075 -0.077224 0.076928 -0.027039 5.94363 19.95077 11.32982 0.032838 0.027735 0.040701 1.75851 5.41986 14.10326 0.033714 -0.002321 0.005923 5.81236 12.92189 20.32586 0.012242 0.017771 -0.011961 0.50058 14.98308 17.77081 0.009359 -0.013259 -0.009057 6.67057 21.24268 11.86595 0.010049 0.044762 -0.009182 0.95316 4.11853 13.67093 -0.000178 0.005411 -0.004668 6.39145 14.14801 21.20112 0.007781 0.054129 -0.015067 -0.30605 14.32137 16.56428 0.025903 0.017086 -0.049646 1.61331 20.57414 16.50103 -0.022442 -0.017793 -0.000859 6.07184 4.90174 8.98187 -0.007973 -0.003364 0.009022 1.48410 18.29772 19.62047 -0.010724 -0.018971 0.000680 4.80673 10.30223 18.40912 0.006608 0.007554 -0.000207 0.31465 20.78093 17.33052 0.008296 -0.004236 -0.015886 7.48444 4.63865 8.39621 0.011893 -0.017773 -0.002145 0.35710 18.08601 20.64367 0.058525 -0.000944 -0.019682 6.28165 9.79714 18.45452 -0.028615 0.001616 0.012250 6.67707 23.23189 13.77104 -0.022351 0.064740 -0.026307 0.40401 2.32621 11.51335 0.053677 -0.129455 -0.021185 -0.32774 12.07434 15.10241 -0.024009 -0.022716 0.063628 5.17450 23.51715 13.48840 -0.025708 0.002202 -0.011024 1.47600 1.30754 12.16013 -0.091830 0.080002 -0.102738 1.17239 12.51922 14.91285 -0.012130 0.038283 0.009559 -0.00820 21.18626 11.80977 0.017632 -0.007356 0.014914 7.69766 4.34140 13.82492 0.008941 -0.002425 0.019344 -0.46509 13.87606 21.29094 0.007326 0.042427 -0.075707 6.50920 14.52273 16.76342 -0.037389 -0.026272 -0.028199 0.23261 21.09423 13.34852 -0.004282 0.000544 0.013928 7.31732 4.27325 12.31531 0.017055 0.001020 -0.000752 -0.31914 15.32101 20.63771 -0.001797 -0.022349 0.051805 6.12980 13.01440 17.02354 0.018112 0.063280 -0.033435 1.41993 20.88015 8.99861 -0.048708 0.024490 0.011623 5.03333 17.45945 16.74107 -0.013521 0.012736 -0.013558 2.57069 19.93653 8.52710 -0.029218 -0.034290 -0.024082 3.62283 18.10435 17.05134 -0.013606 -0.017323 0.015002 6.76900 1.51703 13.87983 0.038248 0.013867 -0.021340 7.39233 0.09630 13.65552 -0.053454 -0.036641 0.100938 6.12432 6.42387 18.38779 0.026212 -0.006199 -0.003824 1.04703 8.80237 19.58881 -0.014699 0.022933 0.007606 5.81465 7.96785 18.53968 0.030263 0.010200 0.017076 1.24512 7.21927 19.98075 -0.077224 0.076928 -0.027039 1.55514 2.25013 17.77081 0.009359 -0.013259 -0.009057 0.74851 1.58842 16.56428 0.025903 0.017086 -0.049646 3.75217 23.03518 18.40912 0.006608 0.007554 -0.000207 5.22709 22.53010 18.45452 -0.028615 0.001616 0.012250 -1.38229 24.80729 15.10241 -0.024009 -0.022716 0.063628 0.11783 25.25218 14.91285 -0.012130 0.038283 0.009559 7.56376 1.78977 16.76342 -0.037389 -0.026272 -0.028199 7.18436 0.28144 17.02354 0.018112 0.063280 -0.033435 6.08789 4.72650 16.74107 -0.013521 0.012736 -0.013558 4.67739 5.37139 17.05134 -0.013606 -0.017323 0.015002 8.84165 7.98462 9.15593 -0.001804 -0.017265 0.006984 4.69023 9.93213 10.31015 -0.005202 0.000530 -0.010091 5.77764 6.67398 14.10038 0.009256 -0.005187 0.004449 1.88907 18.97676 11.27576 0.010234 0.005442 0.018522 5.74708 2.72156 18.89164 -0.026448 -0.018362 0.006295 7.78709 20.71758 9.15593 -0.001804 -0.017265 0.006984 -0.89006 17.41384 16.63869 0.025593 0.022904 0.013526 3.63567 22.66509 10.31015 -0.005202 0.000530 -0.010091 2.69859 15.68475 15.29417 0.010840 -0.009179 -0.006503 4.72308 19.40693 14.10038 0.009256 -0.005187 0.004449 2.94363 6.24380 11.27576 0.010234 0.005442 0.018522 4.69252 15.45451 18.89164 -0.026448 -0.018362 0.006295 1.73945 12.71831 18.98886 -0.016366 -0.009639 -0.009678 0.16450 4.68088 16.63869 0.025593 0.022904 0.013526 3.75315 2.95180 15.29417 0.010840 -0.009179 -0.006503 2.79401 -0.01464 18.98886 -0.016366 -0.009639 -0.009678 1.58510 9.66237 10.30024 0.003890 0.022072 -0.003536 7.66382 10.39533 11.12605 -0.000063 0.005830 0.004675 3.04409 6.00991 15.55941 0.011572 -0.008229 0.010908 4.71435 19.69665 9.72218 -0.002749 0.003314 -0.021038 2.78989 3.62933 18.30572 0.013490 -0.014063 0.014039 0.53054 22.39533 10.30024 0.003890 0.022072 -0.003536 5.89712 16.04907 15.44409 0.021133 0.025132 0.029907 6.60926 23.12829 11.12605 -0.000063 0.005830 0.004675 -0.26849 14.89537 14.53957 -0.007004 0.017208 0.003979 1.98953 18.74286 15.55941 0.011572 -0.008229 0.010908 5.76891 6.96369 9.72218 -0.002749 0.003314 -0.021038 1.73533 16.36228 18.30572 0.013490 -0.014063 0.014039 4.35657 11.69466 20.04006 0.006933 -0.006721 -0.004716 6.95168 3.31611 15.44409 0.021133 0.025132 0.029907 0.78607 2.16241 14.53957 -0.007004 0.017208 0.003979 3.30201 24.42761 20.04006 0.006933 -0.006721 -0.004716 ----------------------------------------------------------------------------------- total drift: 0.022024 -0.194359 -0.030882 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.9445094248 eV energy without entropy= -1370.9445094248 energy(sigma->0) = -1370.94450942 d Force = 0.2226390E-01[ 0.177E-01, 0.268E-01] d Energy = 0.2222946E-01 0.344E-04 d Force =-0.1682690E+02[-0.168E+02,-0.169E+02] d Ewald =-0.1682689E+02-0.666E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022229 1 .order -0.022264 -0.026835 -0.017693 (g-gl).g = 0.845E-01 g.g = 0.888E-01 gl.gl = 0.849E-01 g(Force) = 0.888E-01 g(Stress)= 0.000E+00 ortho = 0.173E-02 gamma = 0.99519 trial = 0.29641 opt step = 0.87006 (harmonic = 0.87006) maximal distance =0.03080642 next E = -1370.961664 (d E = -0.03938) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1811067E-01 (-0.1504239E+01) number of electron 1119.9999972 magnetization augmentation part 70.0683691 magnetization free energy = -0.135011900336E+04 energy without entropy= -0.135011900336E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3089215E-01 (-0.3476834E-01) number of electron 1119.9999972 magnetization augmentation part 70.0737678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9632 0.9632 free energy = -0.135014989550E+04 energy without entropy= -0.135014989550E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1924603E-02 (-0.8164502E-03) number of electron 1119.9999972 magnetization augmentation part 70.0701948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4231 1.0210 1.8252 free energy = -0.135014797090E+04 energy without entropy= -0.135014797090E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3997527E-03 (-0.6240950E-03) number of electron 1119.9999972 magnetization augmentation part 70.0674697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 2.0767 0.9509 0.9509 free energy = -0.135014757115E+04 energy without entropy= -0.135014757115E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4047819E-04 (-0.1110735E-03) number of electron 1119.9999972 magnetization augmentation part 70.0681710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 2.3866 1.0527 1.0527 0.8355 free energy = -0.135014753067E+04 energy without entropy= -0.135014753067E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3131032E-04 (-0.3295712E-04) number of electron 1119.9999972 magnetization augmentation part 70.0681710 magnetization free energy = -0.135014756198E+04 energy without entropy= -0.135014756198E+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 -43.3862 2 -42.7859 3 -43.3862 4 -42.8089 5 -42.9567 6 -42.8669 7 -42.8847 8 -42.7859 9 -42.6100 10 -42.8089 11 -42.9567 12 -42.9384 13 -42.8669 14 -42.8847 15 -42.6100 16 -42.9384 17 -98.1153 18 -98.9191 19 -98.6799 20 -98.0466 21 -98.1153 22 -98.5868 23 -98.8446 24 -98.9191 25 -98.6799 26 -98.0466 27 -98.7614 28 -98.5868 29 -98.8446 30 -98.6560 31 -98.7614 32 -98.6560 33 -77.7223 34 -77.9311 35 -77.9655 36 -77.2235 37 -78.7990 38 -77.7223 39 -78.1551 40 -78.5071 41 -78.4035 42 -78.3352 43 -77.6615 44 -78.4265 45 -78.3629 46 -77.2909 47 -78.6169 48 -77.9908 49 -77.8855 50 -77.9311 51 -78.2842 52 -78.4112 53 -77.9655 54 -78.2697 55 -78.6139 56 -78.4597 57 -78.2807 58 -77.7799 59 -77.2235 60 -77.9017 61 -78.1643 62 -78.9285 63 -78.7158 64 -78.8494 65 -78.8353 66 -78.6126 67 -78.4312 68 -77.9013 69 -78.7990 70 -79.2407 71 -79.4243 72 -78.6327 73 -78.7215 74 -78.9674 75 -77.7304 76 -78.1551 77 -78.5071 78 -78.2179 79 -78.4035 80 -78.3352 81 -77.6615 82 -78.2827 83 -78.4265 84 -78.3629 85 -77.2909 86 -78.3155 87 -78.6169 88 -77.9908 89 -77.8855 90 -78.4321 91 -78.2842 92 -78.4112 93 -78.3343 94 -78.2697 95 -78.6139 96 -78.3654 97 -78.4597 98 -78.2807 99 -77.7799 100 -78.2426 101 -77.9017 102 -78.1643 103 -77.9817 104 -78.9285 105 -78.9331 106 -78.4580 107 -78.4001 108 -78.7158 109 -78.8494 110 -78.8353 111 -78.6511 112 -78.6126 113 -78.4312 114 -77.9013 115 -78.7434 116 -79.2407 117 -79.4243 118 -79.3963 119 -78.6327 120 -78.7215 121 -78.9674 122 -78.6762 123 -77.7304 124 -78.6647 125 -78.2179 126 -78.2827 127 -78.3155 128 -78.4321 129 -78.3343 130 -78.3654 131 -78.2426 132 -77.9817 133 -78.9331 134 -78.4580 135 -78.4001 136 -78.6511 137 -78.7434 138 -79.3963 139 -78.6762 140 -78.6647 141 -42.5163 142 -42.0905 143 -42.1868 144 -42.4815 145 -41.9878 146 -42.1313 147 -41.4242 148 -41.8018 149 -42.2668 150 -42.9609 151 -41.9385 152 -41.9610 153 -41.5992 154 -42.3166 155 -41.7852 156 -41.1336 157 -42.5163 158 -42.8538 159 -42.8392 160 -42.0905 161 -42.5471 162 -42.7909 163 -41.6998 164 -42.2096 165 -43.0911 166 -42.1649 167 -42.0868 168 -41.6229 169 -41.4557 170 -41.6948 171 -42.1868 172 -42.5550 173 -42.4815 174 -42.5911 175 -41.5639 176 -42.5192 177 -42.1172 178 -40.7432 179 -41.9878 180 -42.1313 181 -41.4242 182 -41.7663 183 -41.8018 184 -42.2668 185 -42.9609 186 -42.1605 187 -41.9385 188 -41.9610 189 -41.5992 190 -41.8448 191 -42.3166 192 -41.7852 193 -41.1336 194 -42.1629 195 -42.8538 196 -42.8392 197 -43.0884 198 -42.5471 199 -42.7909 200 -42.8155 201 -41.6998 202 -42.2096 203 -43.0911 204 -42.2157 205 -42.1649 206 -42.0868 207 -41.6229 208 -42.0491 209 -41.4557 210 -42.2665 211 -41.6948 212 -42.2305 213 -42.5550 214 -42.5911 215 -41.5639 216 -42.5192 217 -42.1172 218 -40.7432 219 -41.7663 220 -42.1605 221 -41.8448 222 -42.1629 223 -43.0884 224 -42.8155 225 -42.2157 226 -42.0491 227 -42.2665 228 -42.2305 229 -39.3203 230 -38.5607 231 -38.8332 232 -38.6637 233 -38.8061 234 -39.3203 235 -39.0732 236 -38.5607 237 -38.7972 238 -38.8332 239 -38.6637 240 -38.8061 241 -38.8067 242 -39.0732 243 -38.7972 244 -38.8067 245 -96.5866 246 -96.3967 247 -97.0512 248 -96.8794 249 -96.6376 250 -96.5866 251 -97.4318 252 -96.3967 253 -96.9854 254 -97.0512 255 -96.8794 256 -96.6376 257 -96.2056 258 -97.4318 259 -96.9854 260 -96.2056 E-fermi : -3.5341 XC(G=0): -4.1986 alpha+bet : -3.4415 Fermi energy: -3.5341002882 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0231 2.00000 2 -32.0231 2.00000 3 -31.7901 2.00000 4 -31.7901 2.00000 5 -31.5625 2.00000 6 -31.5625 2.00000 7 -31.5367 2.00000 8 -31.5367 2.00000 9 -31.5315 2.00000 10 -31.5315 2.00000 11 -31.5270 2.00000 12 -31.5270 2.00000 13 -31.3897 2.00000 14 -31.3897 2.00000 15 -31.2860 2.00000 16 -31.2860 2.00000 17 -27.3249 2.00000 18 -27.3249 2.00000 19 -27.2675 2.00000 20 -27.2675 2.00000 21 -27.1283 2.00000 22 -27.1283 2.00000 23 -27.0541 2.00000 24 -27.0541 2.00000 25 -27.0207 2.00000 26 -27.0207 2.00000 27 -26.9218 2.00000 28 -26.9218 2.00000 29 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7.58532 12.97803 10.53839 -0.156316 0.175148 -0.011872 6.04877 13.06101 10.85755 0.087261 0.071044 -0.043121 1.64384 11.64413 11.50387 0.043508 -0.002319 0.023802 1.34391 11.61432 13.03217 0.034274 0.099970 -0.067785 6.99804 7.21729 11.32907 0.046777 0.027372 0.047009 0.70857 18.15242 14.10360 0.025928 -0.003872 0.000292 6.86848 0.19040 20.32566 -0.031027 -0.023132 0.000448 7.72426 8.50905 11.86530 0.018998 0.055474 -0.012175 -0.09886 16.85243 13.67250 -0.005101 -0.020216 -0.002601 7.44195 1.42281 21.19720 0.001532 0.038449 -0.027279 2.66916 7.84123 16.50419 -0.030910 -0.013564 -0.004616 5.01857 17.63392 8.97992 -0.028594 0.036121 0.015316 2.53992 5.55767 19.62625 -0.063413 0.046424 0.080783 1.36599 8.04563 17.32939 0.035042 0.014971 -0.017974 6.43220 17.37060 8.39583 0.025988 -0.000368 -0.007775 1.40482 5.34880 20.64341 0.115279 0.070178 -0.036174 8.63988 0.24507 10.53839 -0.156316 0.175148 -0.011872 7.73056 10.50562 13.76592 0.039250 0.034029 -0.054038 -0.65899 15.05052 11.50574 0.040363 -0.100105 -0.042452 7.10333 0.32806 10.85755 0.087261 0.071044 -0.043121 6.22715 10.78534 13.48515 0.016342 0.006155 0.036570 0.41176 14.03745 12.15495 -0.076819 0.076661 -0.124445 1.04885 8.45628 11.81012 0.016764 0.010685 -0.018743 6.64607 17.07531 13.82390 0.006293 -0.018343 0.054659 0.58935 1.14465 21.28692 -0.016876 -0.022498 -0.002382 1.28416 8.36127 13.34839 0.009398 0.017969 0.037462 6.26687 17.00383 12.31492 0.035780 0.021553 0.012158 0.73197 2.58849 20.63820 0.022161 -0.085430 0.019270 2.47044 8.14750 9.00171 -0.038060 0.034332 0.010944 3.61904 7.20171 8.52247 -0.070464 -0.020954 -0.013258 0.58929 24.37709 11.50387 0.043508 -0.002319 0.023802 5.71905 14.25183 13.87529 0.041422 0.035422 -0.004068 0.28935 24.34728 13.03217 0.034274 0.099970 -0.067785 6.32951 12.82107 13.67583 -0.081213 0.003261 0.079459 5.07077 19.15883 18.38183 0.015647 -0.025889 0.000252 -0.00780 21.54023 19.59265 -0.001298 0.023271 0.001487 4.76127 20.70057 18.54205 0.001126 0.046479 0.004088 0.19011 19.95424 19.97715 -0.037172 0.044785 -0.022159 5.94348 19.95025 11.32907 0.046777 0.027372 0.047009 1.76313 5.41947 14.10360 0.025928 -0.003872 0.000292 5.81392 12.92335 20.32566 -0.031027 -0.023132 0.000448 0.50015 14.98057 17.77101 0.064656 0.055335 0.005960 6.66970 21.24200 11.86530 0.018998 0.055474 -0.012175 0.95570 4.11948 13.67250 -0.005101 -0.020216 -0.002601 6.38740 14.15577 21.19720 0.001532 0.038449 -0.027279 -0.30409 14.32148 16.56378 0.025985 0.022249 -0.066825 1.61460 20.57419 16.50419 -0.030910 -0.013564 -0.004616 6.07313 4.90096 8.97992 -0.028594 0.036121 0.015316 1.48536 18.29062 19.62625 -0.063413 0.046424 0.080783 4.80734 10.30588 18.40825 -0.003434 0.011758 0.006654 0.31143 20.77859 17.32939 0.035042 0.014971 -0.017974 7.48676 4.63765 8.39583 0.025988 -0.000368 -0.007775 0.35026 18.08175 20.64341 0.115279 0.070178 -0.036174 6.27942 9.79856 18.45257 0.016529 0.004668 0.049971 6.67600 23.23857 13.76592 0.039250 0.034029 -0.054038 0.39557 2.31756 11.50574 0.040363 -0.100105 -0.042452 -0.32897 12.06989 15.10817 -0.049632 -0.011459 0.070742 5.17259 23.51829 13.48515 0.016342 0.006155 0.036570 1.46632 1.30449 12.15495 -0.076819 0.076661 -0.124445 1.16810 12.52411 14.91533 -0.015778 0.030953 0.008318 -0.00571 21.18923 11.81012 0.016764 0.010685 -0.018743 7.70063 4.34235 13.82390 0.006293 -0.018343 0.054659 -0.46521 13.87761 21.28692 -0.016876 -0.022498 -0.002382 6.50781 14.52253 16.76461 -0.015456 0.034541 -0.026083 0.22961 21.09422 13.34839 0.009398 0.017969 0.037462 7.32142 4.27088 12.31492 0.035780 0.021553 0.012158 -0.32259 15.32144 20.63820 0.022161 -0.085430 0.019270 6.13157 13.02195 17.02398 -0.000555 -0.030320 -0.023577 1.41588 20.88045 9.00171 -0.038060 0.034332 0.010944 5.03174 17.46326 16.74252 0.014913 -0.017189 -0.053457 2.56448 19.93466 8.52247 -0.070464 -0.020954 -0.013258 3.62007 18.10138 17.05515 -0.039771 -0.008273 0.001180 6.77361 1.51887 13.87529 0.041422 0.035422 -0.004068 7.38407 0.08812 13.67583 -0.081213 0.003261 0.079459 6.12533 6.42588 18.38183 0.015647 -0.025889 0.000252 1.04676 8.80728 19.59265 -0.001298 0.023271 0.001487 5.81583 7.96761 18.54205 0.001126 0.046479 0.004088 1.24467 7.22129 19.97715 -0.037172 0.044785 -0.022159 1.55471 2.24761 17.77101 0.064656 0.055335 0.005960 0.75047 1.58852 16.56378 0.025985 0.022249 -0.066825 3.75278 23.03883 18.40825 -0.003434 0.011758 0.006654 5.22486 22.53152 18.45257 0.016529 0.004668 0.049971 -1.38353 24.80284 15.10817 -0.049632 -0.011459 0.070742 0.11354 25.25707 14.91533 -0.015778 0.030953 0.008318 7.56237 1.78958 16.76461 -0.015456 0.034541 -0.026083 7.18613 0.28899 17.02398 -0.000555 -0.030320 -0.023577 6.08630 4.73031 16.74252 0.014913 -0.017189 -0.053457 4.67463 5.36842 17.05515 -0.039771 -0.008273 0.001180 8.84197 7.98165 9.15673 0.003235 -0.012171 0.005675 4.68919 9.93209 10.31162 -0.004220 0.008028 -0.017247 5.78004 6.67356 14.09908 0.009867 -0.000080 -0.001384 1.89240 18.97736 11.27850 0.007347 0.002986 0.012986 5.74552 2.71884 18.89283 -0.019754 -0.007543 0.007176 7.78741 20.71460 9.15673 0.003235 -0.012171 0.005675 -0.88688 17.41852 16.64143 0.027608 0.010584 0.008260 3.63464 22.66505 10.31162 -0.004220 0.008028 -0.017247 2.69958 15.68381 15.29466 0.009921 -0.008976 -0.009702 4.72548 19.40652 14.09908 0.009867 -0.000080 -0.001384 2.94695 6.24441 11.27850 0.007347 0.002986 0.012986 4.69096 15.45180 18.89283 -0.019754 -0.007543 0.007176 1.74030 12.71642 18.98968 -0.019118 -0.009623 -0.006796 0.16767 4.68556 16.64143 0.027608 0.010584 0.008260 3.75414 2.95085 15.29466 0.009921 -0.008976 -0.009702 2.79485 -0.01654 18.98968 -0.019118 -0.009623 -0.006796 1.58448 9.66553 10.30038 0.003856 0.021644 -0.003160 7.66405 10.39162 11.12463 -0.001673 0.015453 0.008067 3.04815 6.01003 15.55953 0.006274 -0.007127 0.011277 4.71362 19.69709 9.71972 -0.004448 0.002503 -0.014294 2.79164 3.63105 18.30683 0.010261 -0.017062 0.014620 0.52993 22.39848 10.30038 0.003856 0.021644 -0.003160 5.89809 16.05337 15.44634 0.022838 0.019518 0.031187 6.60949 23.12458 11.12463 -0.001673 0.015453 0.008067 -0.26916 14.89633 14.53738 -0.004199 0.016641 0.010090 1.99359 18.74298 15.55953 0.006274 -0.007127 0.011277 5.76818 6.96414 9.71972 -0.004448 0.002503 -0.014294 1.73708 16.36400 18.30683 0.010261 -0.017062 0.014620 4.35926 11.69326 20.03891 -0.002683 -0.008054 -0.005681 6.95265 3.32041 15.44634 0.022838 0.019518 0.031187 0.78539 2.16338 14.53738 -0.004199 0.016641 0.010090 3.30471 24.42622 20.03891 -0.002683 -0.008054 -0.005681 ----------------------------------------------------------------------------------- total drift: 0.084304 -0.238216 -0.129415 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.9618702336 eV energy without entropy= -1370.9618702336 energy(sigma->0) = -1370.96187023 d Force = 0.1717015E-01[ 0.991E-04, 0.342E-01] d Energy = 0.1736081E-01-0.191E-03 d Force =-0.3227845E+02[-0.321E+02,-0.325E+02] d Ewald =-0.3227834E+02-0.107E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5762592E-02 (-0.5219286E+00) number of electron 1119.9999952 magnetization augmentation part 70.0738514 magnetization free energy = -0.135015329326E+04 energy without entropy= -0.135015329326E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1080571E-01 (-0.1221760E-01) number of electron 1119.9999952 magnetization augmentation part 70.0746653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0208 1.0208 free energy = -0.135016409897E+04 energy without entropy= -0.135016409897E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.8119585E-03 (-0.3098428E-03) number of electron 1119.9999952 magnetization augmentation part 70.0724782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4923 1.0406 1.9440 free energy = -0.135016328701E+04 energy without entropy= -0.135016328701E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1371443E-03 (-0.1972626E-03) number of electron 1119.9999952 magnetization augmentation part 70.0717933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4071 2.2132 1.0040 1.0040 free energy = -0.135016314987E+04 energy without entropy= -0.135016314987E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1830267E-05 (-0.3700545E-04) number of electron 1119.9999952 magnetization augmentation part 70.0717933 magnetization free energy = -0.135016315170E+04 energy without entropy= -0.135016315170E+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 -43.3774 2 -42.7873 3 -43.3774 4 -42.8130 5 -42.9494 6 -42.8623 7 -42.8839 8 -42.7873 9 -42.6095 10 -42.8130 11 -42.9494 12 -42.9455 13 -42.8623 14 -42.8839 15 -42.6095 16 -42.9455 17 -98.1183 18 -98.9262 19 -98.6891 20 -98.0345 21 -98.1183 22 -98.5930 23 -98.8502 24 -98.9262 25 -98.6891 26 -98.0345 27 -98.7658 28 -98.5930 29 -98.8502 30 -98.6624 31 -98.7658 32 -98.6624 33 -77.7075 34 -77.9259 35 -77.9440 36 -77.2626 37 -78.7954 38 -77.7075 39 -78.1592 40 -78.5068 41 -78.4252 42 -78.3371 43 -77.6412 44 -78.4341 45 -78.3730 46 -77.3012 47 -78.6117 48 -77.9906 49 -77.8687 50 -77.9259 51 -78.2912 52 -78.4110 53 -77.9440 54 -78.2754 55 -78.6166 56 -78.4626 57 -78.2908 58 -77.7704 59 -77.2626 60 -77.9068 61 -78.1762 62 -78.9293 63 -78.7148 64 -78.8509 65 -78.8344 66 -78.6152 67 -78.4239 68 -77.8873 69 -78.7954 70 -79.2511 71 -79.4322 72 -78.6388 73 -78.7240 74 -78.9674 75 -77.7317 76 -78.1592 77 -78.5068 78 -78.2223 79 -78.4252 80 -78.3371 81 -77.6412 82 -78.2944 83 -78.4341 84 -78.3730 85 -77.3012 86 -78.3197 87 -78.6117 88 -77.9906 89 -77.8687 90 -78.4296 91 -78.2912 92 -78.4110 93 -78.3482 94 -78.2754 95 -78.6166 96 -78.3766 97 -78.4626 98 -78.2908 99 -77.7704 100 -78.2486 101 -77.9068 102 -78.1762 103 -77.9765 104 -78.9293 105 -78.9332 106 -78.4590 107 -78.4074 108 -78.7148 109 -78.8509 110 -78.8344 111 -78.6537 112 -78.6152 113 -78.4239 114 -77.8873 115 -78.7431 116 -79.2511 117 -79.4322 118 -79.4033 119 -78.6388 120 -78.7240 121 -78.9674 122 -78.6898 123 -77.7317 124 -78.6625 125 -78.2223 126 -78.2944 127 -78.3197 128 -78.4296 129 -78.3482 130 -78.3766 131 -78.2486 132 -77.9765 133 -78.9332 134 -78.4590 135 -78.4074 136 -78.6537 137 -78.7431 138 -79.4033 139 -78.6898 140 -78.6625 141 -42.5578 142 -42.1010 143 -42.1880 144 -42.5013 145 -42.0094 146 -42.1304 147 -41.4215 148 -41.7833 149 -42.2648 150 -42.9650 151 -41.9413 152 -41.9453 153 -41.6006 154 -42.3213 155 -41.7781 156 -41.1435 157 -42.5578 158 -42.8549 159 -42.8708 160 -42.1010 161 -42.5614 162 -42.8423 163 -41.7041 164 -42.2015 165 -43.0888 166 -42.1673 167 -42.0974 168 -41.6344 169 -41.4537 170 -41.7031 171 -42.1880 172 -42.5480 173 -42.5013 174 -42.5943 175 -41.5645 176 -42.5247 177 -42.1156 178 -40.7636 179 -42.0094 180 -42.1304 181 -41.4215 182 -41.7651 183 -41.7833 184 -42.2648 185 -42.9650 186 -42.1507 187 -41.9413 188 -41.9453 189 -41.6006 190 -41.8387 191 -42.3213 192 -41.7781 193 -41.1435 194 -42.1649 195 -42.8549 196 -42.8708 197 -43.0871 198 -42.5614 199 -42.8423 200 -42.8245 201 -41.7041 202 -42.2015 203 -43.0888 204 -42.2296 205 -42.1673 206 -42.0974 207 -41.6344 208 -42.0618 209 -41.4537 210 -42.2591 211 -41.7031 212 -42.2264 213 -42.5480 214 -42.5943 215 -41.5645 216 -42.5247 217 -42.1156 218 -40.7636 219 -41.7651 220 -42.1507 221 -41.8387 222 -42.1649 223 -43.0871 224 -42.8245 225 -42.2296 226 -42.0618 227 -42.2591 228 -42.2264 229 -39.3188 230 -38.5621 231 -38.8372 232 -38.6686 233 -38.8080 234 -39.3188 235 -39.0726 236 -38.5621 237 -38.8007 238 -38.8372 239 -38.6686 240 -38.8080 241 -38.8095 242 -39.0726 243 -38.8007 244 -38.8095 245 -96.5905 246 -96.3976 247 -97.0537 248 -96.8744 249 -96.6361 250 -96.5905 251 -97.4353 252 -96.3976 253 -96.9871 254 -97.0537 255 -96.8744 256 -96.6361 257 -96.2096 258 -97.4353 259 -96.9871 260 -96.2096 E-fermi : -3.5351 XC(G=0): -4.2004 alpha+bet : -3.4415 Fermi energy: -3.5350772854 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0217 2.00000 2 -32.0217 2.00000 3 -31.7895 2.00000 4 -31.7895 2.00000 5 -31.5666 2.00000 6 -31.5666 2.00000 7 -31.5395 2.00000 8 -31.5395 2.00000 9 -31.5347 2.00000 10 -31.5347 2.00000 11 -31.5293 2.00000 12 -31.5293 2.00000 13 -31.3946 2.00000 14 -31.3946 2.00000 15 -31.2874 2.00000 16 -31.2874 2.00000 17 -27.3302 2.00000 18 -27.3302 2.00000 19 -27.2615 2.00000 20 -27.2615 2.00000 21 -27.1335 2.00000 22 -27.1335 2.00000 23 -27.0563 2.00000 24 -27.0563 2.00000 25 -27.0105 2.00000 26 -27.0105 2.00000 27 -26.9237 2.00000 28 -26.9237 2.00000 29 -26.4480 2.00000 30 -26.4480 2.00000 31 -26.4065 2.00000 32 -26.4065 2.00000 33 -24.1026 2.00000 34 -24.1026 2.00000 35 -24.0362 2.00000 36 -24.0361 2.00000 37 -23.9507 2.00000 38 -23.9507 2.00000 39 -23.6406 2.00000 40 -23.6396 2.00000 41 -23.5933 2.00000 42 -23.5925 2.00000 43 -23.5666 2.00000 44 -23.5653 2.00000 45 -23.5539 2.00000 46 -23.5526 2.00000 47 -23.5197 2.00000 48 -23.5183 2.00000 49 -23.4601 2.00000 50 -23.4601 2.00000 51 -23.4407 2.00000 52 -23.4407 2.00000 53 -23.4161 2.00000 54 -23.4155 2.00000 55 -23.3985 2.00000 56 -23.3983 2.00000 57 -23.3794 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7.84108 16.50583 -0.033190 -0.010620 -0.007015 5.01889 17.63397 8.97908 -0.002978 0.010397 -0.003822 2.53978 5.55447 19.63040 -0.044269 0.027966 0.047537 1.36472 8.04457 17.32855 0.019650 0.008238 -0.008723 6.43378 17.37006 8.39553 0.027489 0.003629 -0.010035 1.40265 5.34743 20.64280 0.052989 0.011153 -0.011276 8.63938 0.24737 10.53662 -0.032781 0.062720 -0.020672 7.73050 10.50965 13.76247 0.013338 0.047820 -0.043913 -0.66299 15.04458 11.50111 -0.053105 -0.038892 -0.025226 7.10461 0.32866 10.85723 0.049227 0.029904 -0.028868 6.22634 10.78603 13.48388 -0.001863 0.000685 0.019036 0.40557 14.03681 12.15056 -0.034083 -0.015758 0.017108 1.05040 8.45801 11.81007 0.014357 0.010852 -0.025274 6.64775 17.07558 13.82407 0.011957 0.001071 0.020807 0.58906 1.14519 21.28474 -0.014155 -0.027554 -0.010816 1.28268 8.36149 13.34880 0.006436 0.009252 0.022294 6.26953 17.00284 12.31486 0.027867 0.012690 -0.006070 0.73042 2.58761 20.63871 0.022753 -0.024614 0.015871 2.46778 8.14810 9.00352 -0.024713 0.022625 0.003255 3.61479 7.20044 8.51981 -0.046900 -0.012350 -0.013865 0.59174 24.37558 11.50529 0.044319 -0.000955 0.008317 5.72205 14.25328 13.87281 0.039717 0.002456 -0.024761 0.28991 24.34984 13.03115 0.011451 0.066323 -0.017897 6.32403 12.81673 13.68775 -0.053730 -0.012696 0.086194 5.07152 19.15957 18.37864 0.008271 -0.038590 -0.002803 -0.00796 21.54317 19.59472 0.001124 0.011783 -0.000595 4.76192 20.70104 18.54338 0.011069 0.031251 0.008112 0.18939 19.95590 19.97493 -0.010318 0.019695 -0.016464 5.94401 19.95033 11.32927 0.004643 0.003073 -0.002287 1.76594 5.41921 14.10378 0.017934 -0.006029 -0.006023 5.81436 12.92384 20.32555 -0.023322 -0.010375 0.007287 0.50077 14.97994 17.77119 0.058382 0.045895 0.007164 6.66948 21.24236 11.86480 0.016672 0.008392 -0.010071 0.95700 4.11972 13.67331 -0.004684 -0.016353 -0.005697 6.38524 14.16042 21.19475 -0.002614 0.045047 -0.008596 -0.30270 14.32182 16.56265 0.030952 0.016654 -0.028625 1.61490 20.57403 16.50583 -0.033190 -0.010620 -0.007015 6.07345 4.90102 8.97908 -0.002978 0.010397 -0.003822 1.48522 18.28742 19.63040 -0.044269 0.027966 0.047537 4.80762 10.30799 18.40787 0.000929 0.001747 -0.002014 0.31016 20.77752 17.32855 0.019650 0.008238 -0.008723 7.48834 4.63710 8.39553 0.027489 0.003629 -0.010035 0.34810 18.08038 20.64280 0.052989 0.011153 -0.011276 6.27844 9.79938 18.45217 0.022763 0.001196 0.048555 6.67594 23.24260 13.76247 0.013338 0.047820 -0.043913 0.39157 2.31163 11.50111 -0.053105 -0.038892 -0.025226 -0.33028 12.06735 15.11218 -0.018543 -0.017458 0.064368 5.17178 23.51898 13.48388 -0.001863 0.000685 0.019036 1.46013 1.30385 12.15056 -0.034083 -0.015758 0.017108 1.16559 12.52714 14.91677 -0.018208 0.030784 0.007919 -0.00416 21.19096 11.81007 0.014357 0.010852 -0.025274 7.70231 4.34263 13.82407 0.011957 0.001071 0.020807 -0.46550 13.87815 21.28474 -0.014155 -0.027554 -0.010816 6.50686 14.52288 16.76491 -0.002331 0.068352 -0.025441 0.22812 21.09445 13.34880 0.006436 0.009252 0.022294 7.32409 4.26989 12.31486 0.027867 0.012690 -0.006070 -0.32414 15.32057 20.63871 0.022753 -0.024614 0.015871 6.13251 13.02560 17.02390 0.005225 -0.045942 -0.004224 1.41322 20.88106 9.00352 -0.024713 0.022625 0.003255 5.03108 17.46508 16.74260 0.004992 -0.009784 -0.036608 2.56023 19.93339 8.51981 -0.046900 -0.012350 -0.013865 3.61808 18.09967 17.05720 -0.032295 -0.006371 0.005013 6.77661 1.52032 13.87281 0.039717 0.002456 -0.024761 7.37859 0.08378 13.68775 -0.053730 -0.012696 0.086194 6.12608 6.42661 18.37864 0.008271 -0.038590 -0.002803 1.04660 8.81021 19.59472 0.001124 0.011783 -0.000595 5.81648 7.96809 18.54338 0.011069 0.031251 0.008112 1.24395 7.22295 19.97493 -0.010318 0.019695 -0.016464 1.55533 2.24699 17.77119 0.058382 0.045895 0.007164 0.75186 1.58887 16.56265 0.030952 0.016654 -0.028625 3.75306 23.04094 18.40787 0.000929 0.001747 -0.002014 5.22388 22.53234 18.45217 0.022763 0.001196 0.048555 -1.38484 24.80031 15.11218 -0.018543 -0.017458 0.064368 0.11103 25.26009 14.91677 -0.018208 0.030784 0.007919 7.56142 1.78992 16.76491 -0.002331 0.068352 -0.025441 7.18707 0.29265 17.02390 0.005225 -0.045942 -0.004224 6.08564 4.73213 16.74260 0.004992 -0.009784 -0.036608 4.67263 5.36672 17.05720 -0.032295 -0.006371 0.005013 8.84218 7.97990 9.15723 0.005191 -0.009840 0.004639 4.68859 9.93218 10.31218 -0.001082 0.002987 -0.018061 5.78146 6.67334 14.09837 0.005219 0.001108 0.000823 1.89427 18.97773 11.28014 0.005527 0.000185 0.008024 5.74442 2.71729 18.89356 -0.018526 -0.004765 0.006997 7.78762 20.71285 9.15723 0.005191 -0.009840 0.004639 -0.88482 17.42116 16.64301 0.026468 0.010066 0.011636 3.63403 22.66513 10.31218 -0.001082 0.002987 -0.018061 2.70024 15.68318 15.29480 0.007464 -0.008031 -0.008782 4.72690 19.40630 14.09837 0.005219 0.001108 0.000823 2.94883 6.24477 11.28014 0.005527 0.000185 0.008024 4.68986 15.45024 18.89356 -0.018526 -0.004765 0.006997 1.74050 12.71528 18.99004 -0.017120 -0.007882 -0.008347 0.16973 4.68821 16.64301 0.026468 0.010066 0.011636 3.75480 2.95023 15.29480 0.007464 -0.008031 -0.008782 2.79506 -0.01768 18.99004 -0.017120 -0.007882 -0.008347 1.58421 9.66750 10.30042 0.004670 0.020242 -0.003797 7.66414 10.38983 11.12397 -0.001489 0.011113 0.013336 3.05040 6.01000 15.55974 0.004559 -0.006755 0.009477 4.71318 19.69736 9.71821 -0.007959 0.000030 -0.016130 2.79271 3.63175 18.30761 0.006759 -0.024509 0.008792 0.52965 22.40046 10.30042 0.004670 0.020242 -0.003797 5.89890 16.05593 15.44795 0.023604 0.018471 0.025636 6.60959 23.12279 11.12397 -0.001489 0.011113 0.013336 -0.26958 14.89707 14.53633 -0.002190 0.016187 0.015843 1.99584 18.74296 15.55974 0.004559 -0.006755 0.009477 5.76774 6.96441 9.71821 -0.007959 0.000030 -0.016130 1.73815 16.36470 18.30761 0.006759 -0.024509 0.008792 4.36067 11.69241 20.03822 -0.002348 -0.005897 -0.005804 6.95346 3.32297 15.44795 0.023604 0.018471 0.025636 0.78498 2.16411 14.53633 -0.002190 0.016187 0.015843 3.30612 24.42536 20.03822 -0.002348 -0.005897 -0.005804 ----------------------------------------------------------------------------------- total drift: 0.052092 -0.201345 0.018490 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.9813165220 eV energy without entropy= -1370.9813165220 energy(sigma->0) = -1370.98131652 d Force = 0.1925458E-01[ 0.119E-01, 0.266E-01] d Energy = 0.1944629E-01-0.192E-03 d Force =-0.2127607E+02[-0.212E+02,-0.213E+02] d Ewald =-0.2127607E+02-0.778E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019446 1 .order -0.019255 -0.026609 -0.011901 (g-gl).g = 0.101E+00 g.g = 0.986E-01 gl.gl = 0.888E-01 g(Force) = 0.986E-01 g(Stress)= 0.000E+00 ortho = 0.173E-03 gamma = 1.14122 trial = 0.26946 opt step = 0.48749 (harmonic = 0.48749) maximal distance =0.02156657 next E = -1370.985939 (d E = -0.02407) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5171564E-02 (-0.3410612E+00) number of electron 1119.9999936 magnetization augmentation part 70.0758317 magnetization free energy = -0.135015797831E+04 energy without entropy= -0.135015797831E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7081191E-02 (-0.8015766E-02) number of electron 1119.9999936 magnetization augmentation part 70.0765538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0249 1.0249 free energy = -0.135016505950E+04 energy without entropy= -0.135016505950E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.5429221E-03 (-0.2058538E-03) number of electron 1119.9999936 magnetization augmentation part 70.0748736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4941 1.0364 1.9519 free energy = -0.135016451658E+04 energy without entropy= -0.135016451658E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1023231E-03 (-0.1340111E-03) number of electron 1119.9999936 magnetization augmentation part 70.0743102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 2.2266 0.9899 0.9899 free energy = -0.135016441425E+04 energy without entropy= -0.135016441425E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.1142427E-05 (-0.2544390E-04) number of electron 1119.9999936 magnetization augmentation part 70.0743102 magnetization free energy = -0.135016441539E+04 energy without entropy= -0.135016441539E+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 -43.3700 2 -42.7885 3 -43.3700 4 -42.8171 5 -42.9430 6 -42.8565 7 -42.8845 8 -42.7885 9 -42.6076 10 -42.8171 11 -42.9430 12 -42.9521 13 -42.8565 14 -42.8845 15 -42.6076 16 -42.9521 17 -98.1213 18 -98.9317 19 -98.6958 20 -98.0229 21 -98.1213 22 -98.5991 23 -98.8545 24 -98.9317 25 -98.6958 26 -98.0229 27 -98.7695 28 -98.5991 29 -98.8545 30 -98.6679 31 -98.7695 32 -98.6679 33 -77.6957 34 -77.9247 35 -77.9282 36 -77.2955 37 -78.7937 38 -77.6957 39 -78.1629 40 -78.5063 41 -78.4423 42 -78.3382 43 -77.6234 44 -78.4398 45 -78.3805 46 -77.3076 47 -78.6080 48 -77.9899 49 -77.8518 50 -77.9247 51 -78.2987 52 -78.4094 53 -77.9282 54 -78.2815 55 -78.6202 56 -78.4641 57 -78.2999 58 -77.7608 59 -77.2955 60 -77.9120 61 -78.1857 62 -78.9317 63 -78.7145 64 -78.8513 65 -78.8325 66 -78.6162 67 -78.4179 68 -77.8727 69 -78.7937 70 -79.2608 71 -79.4390 72 -78.6441 73 -78.7264 74 -78.9658 75 -77.7340 76 -78.1629 77 -78.5063 78 -78.2260 79 -78.4423 80 -78.3382 81 -77.6234 82 -78.3042 83 -78.4398 84 -78.3805 85 -77.3076 86 -78.3225 87 -78.6080 88 -77.9899 89 -77.8518 90 -78.4281 91 -78.2987 92 -78.4094 93 -78.3591 94 -78.2815 95 -78.6202 96 -78.3868 97 -78.4641 98 -78.2999 99 -77.7608 100 -78.2532 101 -77.9120 102 -78.1857 103 -77.9723 104 -78.9317 105 -78.9331 106 -78.4581 107 -78.4117 108 -78.7145 109 -78.8513 110 -78.8325 111 -78.6541 112 -78.6162 113 -78.4179 114 -77.8727 115 -78.7424 116 -79.2608 117 -79.4390 118 -79.4095 119 -78.6441 120 -78.7264 121 -78.9658 122 -78.7012 123 -77.7340 124 -78.6600 125 -78.2260 126 -78.3042 127 -78.3225 128 -78.4281 129 -78.3591 130 -78.3868 131 -78.2532 132 -77.9723 133 -78.9331 134 -78.4581 135 -78.4117 136 -78.6541 137 -78.7424 138 -79.4095 139 -78.7012 140 -78.6600 141 -42.5932 142 -42.1101 143 -42.1904 144 -42.5191 145 -42.0278 146 -42.1291 147 -41.4184 148 -41.7689 149 -42.2629 150 -42.9674 151 -41.9430 152 -41.9320 153 -41.5990 154 -42.3244 155 -41.7715 156 -41.1486 157 -42.5932 158 -42.8571 159 -42.8963 160 -42.1101 161 -42.5749 162 -42.8851 163 -41.7089 164 -42.1945 165 -43.0848 166 -42.1705 167 -42.1057 168 -41.6415 169 -41.4532 170 -41.7111 171 -42.1904 172 -42.5424 173 -42.5191 174 -42.5959 175 -41.5631 176 -42.5269 177 -42.1124 178 -40.7780 179 -42.0278 180 -42.1291 181 -41.4184 182 -41.7622 183 -41.7689 184 -42.2629 185 -42.9674 186 -42.1415 187 -41.9430 188 -41.9320 189 -41.5990 190 -41.8334 191 -42.3244 192 -41.7715 193 -41.1486 194 -42.1663 195 -42.8571 196 -42.8963 197 -43.0870 198 -42.5749 199 -42.8851 200 -42.8329 201 -41.7089 202 -42.1945 203 -43.0848 204 -42.2405 205 -42.1705 206 -42.1057 207 -41.6415 208 -42.0720 209 -41.4532 210 -42.2517 211 -41.7111 212 -42.2215 213 -42.5424 214 -42.5959 215 -41.5631 216 -42.5269 217 -42.1124 218 -40.7780 219 -41.7622 220 -42.1415 221 -41.8334 222 -42.1663 223 -43.0870 224 -42.8329 225 -42.2405 226 -42.0720 227 -42.2517 228 -42.2215 229 -39.3185 230 -38.5658 231 -38.8406 232 -38.6731 233 -38.8081 234 -39.3185 235 -39.0699 236 -38.5658 237 -38.8032 238 -38.8406 239 -38.6731 240 -38.8081 241 -38.8114 242 -39.0699 243 -38.8032 244 -38.8114 245 -96.5952 246 -96.3997 247 -97.0551 248 -96.8713 249 -96.6332 250 -96.5952 251 -97.4371 252 -96.3997 253 -96.9880 254 -97.0551 255 -96.8713 256 -96.6332 257 -96.2124 258 -97.4371 259 -96.9880 260 -96.2124 E-fermi : -3.5365 XC(G=0): -4.2030 alpha+bet : -3.4415 Fermi energy: -3.5364725569 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0213 2.00000 2 -32.0213 2.00000 3 -31.7867 2.00000 4 -31.7867 2.00000 5 -31.5699 2.00000 6 -31.5699 2.00000 7 -31.5411 2.00000 8 -31.5411 2.00000 9 -31.5369 2.00000 10 -31.5369 2.00000 11 -31.5298 2.00000 12 -31.5298 2.00000 13 -31.3991 2.00000 14 -31.3991 2.00000 15 -31.2912 2.00000 16 -31.2912 2.00000 17 -27.3344 2.00000 18 -27.3344 2.00000 19 -27.2566 2.00000 20 -27.2566 2.00000 21 -27.1379 2.00000 22 -27.1379 2.00000 23 -27.0586 2.00000 24 -27.0586 2.00000 25 -27.0020 2.00000 26 -27.0020 2.00000 27 -26.9264 2.00000 28 -26.9264 2.00000 29 -26.4388 2.00000 30 -26.4388 2.00000 31 -26.4127 2.00000 32 -26.4127 2.00000 33 -24.1080 2.00000 34 -24.1080 2.00000 35 -24.0624 2.00000 36 -24.0624 2.00000 37 -23.9598 2.00000 38 -23.9598 2.00000 39 -23.6437 2.00000 40 -23.6428 2.00000 41 -23.5939 2.00000 42 -23.5932 2.00000 43 -23.5653 2.00000 44 -23.5640 2.00000 45 -23.5544 2.00000 46 -23.5526 2.00000 47 -23.5289 2.00000 48 -23.5272 2.00000 49 -23.4701 2.00000 50 -23.4700 2.00000 51 -23.4443 2.00000 52 -23.4443 2.00000 53 -23.4247 2.00000 54 -23.4241 2.00000 55 -23.3989 2.00000 56 -23.3987 2.00000 57 -23.3774 2.00000 58 -23.3771 2.00000 59 -23.3637 2.00000 60 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5.01914 17.63402 8.97840 0.017613 -0.010694 -0.018915 2.53966 5.55188 19.63376 -0.029027 0.012727 0.021148 1.36369 8.04371 17.32788 0.006626 0.002724 -0.000325 6.43506 17.36962 8.39529 0.028068 0.006847 -0.011251 1.40090 5.34632 20.64231 0.000479 -0.038108 0.010008 8.63898 0.24922 10.53519 0.069911 -0.029718 -0.026738 7.73045 10.51290 13.75968 -0.008375 0.059039 -0.034771 -0.66622 15.03978 11.49736 -0.130494 0.011359 -0.011004 7.10564 0.32914 10.85698 0.017897 -0.003243 -0.016304 6.22568 10.78659 13.48285 -0.016647 -0.003371 0.005896 0.40056 14.03629 12.14700 0.000682 -0.091288 0.134943 1.05165 8.45941 11.81002 0.011872 0.010937 -0.028932 6.64910 17.07581 13.82420 0.015935 0.016912 -0.005925 0.58883 1.14563 21.28297 -0.012336 -0.031166 -0.017855 1.28147 8.36168 13.34914 0.003334 0.001942 0.010489 6.27168 17.00204 12.31482 0.020920 0.005791 -0.020395 0.72916 2.58690 20.63913 0.022301 0.025060 0.013703 2.46563 8.14859 9.00498 -0.014297 0.013431 -0.002209 3.61136 7.19941 8.51766 -0.029225 -0.005229 -0.013672 0.59372 24.37435 11.50645 0.043990 0.000532 -0.003525 5.72449 14.25445 13.87080 0.037903 -0.024710 -0.040542 0.29037 24.35191 13.03032 -0.007948 0.039667 0.023007 6.31959 12.81322 13.69740 -0.036563 -0.021664 0.090704 5.07212 19.16016 18.37606 0.002095 -0.048511 -0.004355 -0.00809 21.54554 19.59640 0.001683 0.000952 -0.001095 4.76244 20.70143 18.54445 0.018760 0.018639 0.012066 0.18881 19.95725 19.97314 0.011900 -0.002253 -0.010599 5.94444 19.95039 11.32944 -0.030450 -0.016607 -0.041796 1.76822 5.41900 14.10393 0.011461 -0.007807 -0.010014 5.81471 12.92423 20.32547 -0.017260 0.000574 0.013422 0.50126 14.97943 17.77133 0.053175 0.038957 0.009063 6.66930 21.24265 11.86439 0.014467 -0.029352 -0.007877 0.95804 4.11992 13.67397 -0.004679 -0.012980 -0.007512 6.38350 14.16419 21.19276 -0.006652 0.050876 0.006522 -0.30158 14.32210 16.56173 0.034328 0.012378 0.002834 1.61514 20.57391 16.50715 -0.035486 -0.008113 -0.007962 6.07370 4.90106 8.97840 0.017613 -0.010694 -0.018915 1.48510 18.28483 19.63376 -0.029027 0.012727 0.021148 4.80785 10.30969 18.40757 0.004135 -0.007008 -0.008489 0.30913 20.77666 17.32788 0.006626 0.002724 -0.000325 7.48962 4.63666 8.39529 0.028068 0.006847 -0.011251 0.34634 18.07928 20.64231 0.000479 -0.038108 0.010008 6.27764 9.80005 18.45184 0.027915 -0.001618 0.048520 6.67589 23.24586 13.75968 -0.008375 0.059039 -0.034771 0.38834 2.30682 11.49736 -0.130494 0.011359 -0.011004 -0.33134 12.06530 15.11542 0.006570 -0.021664 0.059689 5.17112 23.51955 13.48285 -0.016647 -0.003371 0.005896 1.45512 1.30334 12.14700 0.000682 -0.091288 0.134943 1.16356 12.52958 14.91794 -0.019983 0.031990 0.008595 -0.00291 21.19237 11.81002 0.011872 0.010937 -0.028932 7.70366 4.34285 13.82420 0.015935 0.016912 -0.005925 -0.46573 13.87858 21.28297 -0.012336 -0.031166 -0.017855 6.50609 14.52316 16.76515 0.007960 0.095229 -0.023563 0.22691 21.09463 13.34914 0.003334 0.001942 0.010489 7.32624 4.26909 12.31482 0.020920 0.005791 -0.020395 -0.32540 15.31986 20.63913 0.022301 0.025060 0.013703 6.13328 13.02856 17.02384 0.010120 -0.056764 0.013044 1.41107 20.88155 9.00498 -0.014297 0.013431 -0.002209 5.03055 17.46655 16.74266 -0.003718 -0.003335 -0.021887 2.55680 19.93236 8.51766 -0.029225 -0.005229 -0.013672 3.61646 18.09830 17.05887 -0.026451 -0.004970 0.008943 6.77905 1.52149 13.87080 0.037903 -0.024710 -0.040542 7.37415 0.08027 13.69740 -0.036563 -0.021664 0.090704 6.12668 6.42721 18.37606 0.002095 -0.048511 -0.004355 1.04646 8.81259 19.59640 0.001683 0.000952 -0.001095 5.81700 7.96847 18.54445 0.018760 0.018639 0.012066 1.24337 7.22430 19.97314 0.011900 -0.002253 -0.010599 1.55582 2.24648 17.77133 0.053175 0.038957 0.009063 0.75298 1.58914 16.56173 0.034328 0.012378 0.002834 3.75329 23.04265 18.40757 0.004135 -0.007008 -0.008489 5.22308 22.53300 18.45184 0.027915 -0.001618 0.048520 -1.38590 24.79825 15.11542 0.006570 -0.021664 0.059689 0.10900 25.26254 14.91794 -0.019983 0.031990 0.008595 7.56065 1.79021 16.76515 0.007960 0.095229 -0.023563 7.18784 0.29560 17.02384 0.010120 -0.056764 0.013044 6.08511 4.73360 16.74266 -0.003718 -0.003335 -0.021887 4.67102 5.36534 17.05887 -0.026451 -0.004970 0.008943 8.84235 7.97848 9.15764 0.005704 -0.010601 0.004377 4.68810 9.93224 10.31263 0.002081 -0.000761 -0.015749 5.78261 6.67316 14.09779 0.004967 0.001084 0.001028 1.89579 18.97802 11.28146 0.004915 -0.000727 0.004624 5.74354 2.71603 18.89415 -0.017562 -0.001238 0.005467 7.78779 20.71143 9.15764 0.005704 -0.010601 0.004377 -0.88316 17.42330 16.64428 0.027092 0.007021 0.014736 3.63354 22.66520 10.31263 0.002081 -0.000761 -0.015749 2.70078 15.68268 15.29491 0.005207 -0.005834 -0.007595 4.72805 19.40611 14.09779 0.004967 0.001084 0.001028 2.95035 6.24507 11.28146 0.004915 -0.000727 0.004624 4.68898 15.44899 18.89415 -0.017562 -0.001238 0.005467 1.74067 12.71436 18.99033 -0.014667 -0.005648 -0.008549 0.17140 4.69035 16.64428 0.027092 0.007021 0.014736 3.75534 2.94973 15.29491 0.005207 -0.005834 -0.007595 2.79523 -0.01860 18.99033 -0.014667 -0.005648 -0.008549 1.58398 9.66910 10.30044 0.005108 0.019651 -0.003879 7.66422 10.38839 11.12344 -0.002012 0.007961 0.017954 3.05223 6.00998 15.55991 0.002852 -0.006153 0.008010 4.71282 19.69758 9.71699 -0.011108 -0.001154 -0.016792 2.79357 3.63231 18.30825 0.003669 -0.030595 0.004374 0.52942 22.40205 10.30044 0.005108 0.019651 -0.003879 5.89956 16.05800 15.44926 0.023764 0.017837 0.021474 6.60967 23.12134 11.12344 -0.002012 0.007961 0.017954 -0.26992 14.89766 14.53549 -0.000969 0.015649 0.020637 1.99767 18.74293 15.55991 0.002852 -0.006153 0.008010 5.76737 6.96462 9.71699 -0.011108 -0.001154 -0.016792 1.73902 16.36527 18.30825 0.003669 -0.030595 0.004374 4.36182 11.69172 20.03767 -0.002514 -0.004050 -0.005227 6.95412 3.32504 15.44926 0.023764 0.017837 0.021474 0.78464 2.16471 14.53549 -0.000969 0.015649 0.020637 3.30726 24.42467 20.03767 -0.002514 -0.004050 -0.005227 ----------------------------------------------------------------------------------- total drift: 0.154498 -0.219791 -0.012371 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.9857036034 eV energy without entropy= -1370.9857036034 energy(sigma->0) = -1370.98570360 d Force = 0.4568711E-02[-0.492E-03, 0.963E-02] d Energy = 0.4387081E-02 0.182E-03 d Force =-0.1715951E+02[-0.171E+02,-0.172E+02] d Ewald =-0.1715951E+02-0.408E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7541377E-02 (-0.4087523E+00) number of electron 1119.9999918 magnetization augmentation part 70.0779852 magnetization free energy = -0.135017195563E+04 energy without entropy= -0.135017195563E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.8385738E-02 (-0.9425494E-02) number of electron 1119.9999918 magnetization augmentation part 70.0765703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 0.9740 free energy = -0.135018034137E+04 energy without entropy= -0.135018034137E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4557041E-03 (-0.2205048E-03) number of electron 1119.9999918 magnetization augmentation part 70.0769502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 1.0354 1.7793 free energy = -0.135017988566E+04 energy without entropy= -0.135017988566E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.9106890E-04 (-0.1422218E-03) number of electron 1119.9999918 magnetization augmentation part 70.0773984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3343 2.0649 0.9690 0.9690 free energy = -0.135017979459E+04 energy without entropy= -0.135017979459E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.1093824E-05 (-0.2418547E-04) number of electron 1119.9999918 magnetization augmentation part 70.0773984 magnetization free energy = -0.135017979350E+04 energy without entropy= -0.135017979350E+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 -43.3729 2 -42.7883 3 -43.3729 4 -42.8195 5 -42.9411 6 -42.8551 7 -42.8907 8 -42.7883 9 -42.6055 10 -42.8195 11 -42.9411 12 -42.9568 13 -42.8551 14 -42.8907 15 -42.6055 16 -42.9568 17 -98.1200 18 -98.9326 19 -98.6969 20 -98.0177 21 -98.1200 22 -98.6004 23 -98.8564 24 -98.9326 25 -98.6969 26 -98.0177 27 -98.7742 28 -98.6004 29 -98.8564 30 -98.6702 31 -98.7742 32 -98.6702 33 -77.7057 34 -77.9399 35 -77.9305 36 -77.2617 37 -78.7959 38 -77.7057 39 -78.1655 40 -78.5157 41 -78.4438 42 -78.3432 43 -77.6157 44 -78.4462 45 -78.3750 46 -77.2942 47 -78.6021 48 -78.0035 49 -77.8487 50 -77.9399 51 -78.2984 52 -78.4219 53 -77.9305 54 -78.2844 55 -78.6190 56 -78.4666 57 -78.2975 58 -77.7596 59 -77.2617 60 -77.9149 61 -78.1790 62 -78.9388 63 -78.7132 64 -78.8494 65 -78.8287 66 -78.6156 67 -78.4199 68 -77.8656 69 -78.7959 70 -79.2683 71 -79.4387 72 -78.6447 73 -78.7289 74 -78.9671 75 -77.7346 76 -78.1655 77 -78.5157 78 -78.2277 79 -78.4438 80 -78.3432 81 -77.6157 82 -78.3105 83 -78.4462 84 -78.3750 85 -77.2942 86 -78.3264 87 -78.6021 88 -78.0035 89 -77.8487 90 -78.4300 91 -78.2984 92 -78.4219 93 -78.3684 94 -78.2844 95 -78.6190 96 -78.3839 97 -78.4666 98 -78.2975 99 -77.7596 100 -78.2626 101 -77.9149 102 -78.1790 103 -77.9774 104 -78.9388 105 -78.9324 106 -78.4548 107 -78.4228 108 -78.7132 109 -78.8494 110 -78.8287 111 -78.6509 112 -78.6156 113 -78.4199 114 -77.8656 115 -78.7381 116 -79.2683 117 -79.4387 118 -79.4160 119 -78.6447 120 -78.7289 121 -78.9671 122 -78.7017 123 -77.7346 124 -78.6569 125 -78.2277 126 -78.3105 127 -78.3264 128 -78.4300 129 -78.3684 130 -78.3839 131 -78.2626 132 -77.9774 133 -78.9324 134 -78.4548 135 -78.4228 136 -78.6509 137 -78.7381 138 -79.4160 139 -78.7017 140 -78.6569 141 -42.6049 142 -42.1309 143 -42.2004 144 -42.5337 145 -42.0274 146 -42.1278 147 -41.4066 148 -41.7664 149 -42.2554 150 -42.9579 151 -41.9474 152 -41.9288 153 -41.6146 154 -42.3235 155 -41.7661 156 -41.1535 157 -42.6049 158 -42.8595 159 -42.8935 160 -42.1309 161 -42.5880 162 -42.8847 163 -41.7002 164 -42.1951 165 -43.0824 166 -42.1737 167 -42.1107 168 -41.6529 169 -41.4545 170 -41.7127 171 -42.2004 172 -42.5462 173 -42.5337 174 -42.5911 175 -41.5525 176 -42.5335 177 -42.1110 178 -40.7878 179 -42.0274 180 -42.1278 181 -41.4066 182 -41.7392 183 -41.7664 184 -42.2554 185 -42.9579 186 -42.1380 187 -41.9474 188 -41.9288 189 -41.6146 190 -41.8276 191 -42.3235 192 -41.7661 193 -41.1535 194 -42.1518 195 -42.8595 196 -42.8935 197 -43.0956 198 -42.5880 199 -42.8847 200 -42.8385 201 -41.7002 202 -42.1951 203 -43.0824 204 -42.2375 205 -42.1737 206 -42.1107 207 -41.6529 208 -42.0762 209 -41.4545 210 -42.2408 211 -41.7127 212 -42.2090 213 -42.5462 214 -42.5911 215 -41.5525 216 -42.5335 217 -42.1110 218 -40.7878 219 -41.7392 220 -42.1380 221 -41.8276 222 -42.1518 223 -43.0956 224 -42.8385 225 -42.2375 226 -42.0762 227 -42.2408 228 -42.2090 229 -39.3186 230 -38.5628 231 -38.8427 232 -38.6746 233 -38.8058 234 -39.3186 235 -39.0696 236 -38.5628 237 -38.8074 238 -38.8427 239 -38.6746 240 -38.8058 241 -38.8166 242 -39.0696 243 -38.8074 244 -38.8166 245 -96.5968 246 -96.3992 247 -97.0558 248 -96.8704 249 -96.6360 250 -96.5968 251 -97.4370 252 -96.3992 253 -96.9900 254 -97.0558 255 -96.8704 256 -96.6360 257 -96.2174 258 -97.4370 259 -96.9900 260 -96.2174 E-fermi : -3.5370 XC(G=0): -4.2022 alpha+bet : -3.4415 Fermi energy: -3.5370160951 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0215 2.00000 2 -32.0215 2.00000 3 -31.7865 2.00000 4 -31.7865 2.00000 5 -31.5720 2.00000 6 -31.5720 2.00000 7 -31.5457 2.00000 8 -31.5457 2.00000 9 -31.5410 2.00000 10 -31.5410 2.00000 11 -31.5282 2.00000 12 -31.5282 2.00000 13 -31.4005 2.00000 14 -31.4005 2.00000 15 -31.2883 2.00000 16 -31.2883 2.00000 17 -27.3380 2.00000 18 -27.3380 2.00000 19 -27.2642 2.00000 20 -27.2642 2.00000 21 -27.1463 2.00000 22 -27.1463 2.00000 23 -27.0651 2.00000 24 -27.0651 2.00000 25 -27.0072 2.00000 26 -27.0072 2.00000 27 -26.9321 2.00000 28 -26.9321 2.00000 29 -26.4303 2.00000 30 -26.4303 2.00000 31 -26.4078 2.00000 32 -26.4078 2.00000 33 -24.1131 2.00000 34 -24.1131 2.00000 35 -24.0631 2.00000 36 -24.0631 2.00000 37 -23.9688 2.00000 38 -23.9687 2.00000 39 -23.6483 2.00000 40 -23.6475 2.00000 41 -23.5954 2.00000 42 -23.5946 2.00000 43 -23.5594 2.00000 44 -23.5578 2.00000 45 -23.5552 2.00000 46 -23.5529 2.00000 47 -23.5403 2.00000 48 -23.5376 2.00000 49 -23.4702 2.00000 50 -23.4702 2.00000 51 -23.4494 2.00000 52 -23.4493 2.00000 53 -23.4273 2.00000 54 -23.4268 2.00000 55 -23.3986 2.00000 56 -23.3983 2.00000 57 -23.3710 2.00000 58 -23.3709 2.00000 59 -23.3554 2.00000 60 -23.3550 2.00000 61 -23.3318 2.00000 62 -23.3315 2.00000 63 -23.2542 2.00000 64 -23.2542 2.00000 65 -23.2426 2.00000 66 -23.2422 2.00000 67 -23.1886 2.00000 68 -23.1886 2.00000 69 -23.1572 2.00000 70 -23.1571 2.00000 71 -23.0966 2.00000 72 -23.0963 2.00000 73 -23.0921 2.00000 74 -23.0919 2.00000 75 -23.0613 2.00000 76 -23.0612 2.00000 77 -23.0500 2.00000 78 -23.0494 2.00000 79 -23.0151 2.00000 80 -23.0146 2.00000 81 -22.9930 2.00000 82 -22.9930 2.00000 83 -22.9506 2.00000 84 -22.9503 2.00000 85 -22.9236 2.00000 86 -22.9233 2.00000 87 -22.8977 2.00000 88 -22.8972 2.00000 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6.22475 10.78712 13.48189 -0.038120 -0.008450 -0.015435 0.39542 14.03438 12.14538 0.001093 -0.088658 0.126243 1.05312 8.46102 11.80954 0.006881 -0.005727 -0.007741 6.65074 17.07629 13.82425 0.015130 0.018167 -0.009997 0.58840 1.14561 21.28088 -0.008629 -0.029103 -0.026390 1.28028 8.36189 13.34964 0.004453 0.002617 0.009875 6.27422 17.00131 12.31446 0.017877 0.004436 -0.020756 0.72820 2.58655 20.63976 0.019127 0.074515 0.014404 2.46320 8.14930 9.00645 -0.005988 0.018829 -0.002124 3.60738 7.19827 8.51524 -0.031590 0.004025 -0.010196 0.59643 24.37310 11.50758 0.040075 -0.011410 -0.030662 5.72756 14.25528 13.86812 0.037628 -0.019331 -0.036129 0.29073 24.35464 13.02982 -0.016813 0.024802 0.043884 6.31448 12.80928 13.70869 -0.031485 -0.021187 0.088161 5.07278 19.16005 18.37334 -0.000650 -0.036473 0.002045 -0.00820 21.54800 19.59811 -0.002109 -0.008213 -0.002671 4.76327 20.70211 18.54573 0.015136 0.011862 0.008088 0.18839 19.95860 19.97113 0.008869 -0.005199 -0.010237 5.94442 19.95020 11.32898 -0.026085 -0.015792 -0.039467 1.77073 5.41867 14.10393 0.009118 -0.007370 -0.009884 5.81481 12.92464 20.32559 0.006803 0.028194 0.016667 0.50258 14.97949 17.77162 0.014096 -0.010287 -0.000174 6.66933 21.24250 11.86385 0.015979 -0.026929 -0.009494 0.95905 4.11993 13.67453 -0.001527 0.003958 -0.011864 6.38161 14.16884 21.19081 -0.002707 0.040974 -0.013192 -0.29990 14.32257 16.56083 0.028238 0.008849 0.006985 1.61485 20.57366 16.50839 -0.026466 -0.014823 -0.016680 6.07423 4.90095 8.97741 0.026117 -0.017909 -0.025500 1.48454 18.28236 19.63753 0.010191 -0.022176 -0.037808 4.80815 10.31134 18.40712 0.002414 -0.012437 -0.015019 0.30817 20.77582 17.32717 0.004244 0.005733 0.003306 7.49136 4.63631 8.39487 -0.004617 -0.007166 -0.005502 0.34455 18.07756 20.64195 -0.036378 -0.071310 0.026983 6.27725 9.80070 18.45224 -0.005244 -0.008147 0.016508 6.67572 23.25010 13.75628 -0.020496 0.063857 -0.029855 0.38303 2.30205 11.49334 -0.130916 0.020650 -0.015935 -0.33233 12.06286 15.11966 -0.001632 -0.012654 0.061832 5.17020 23.52007 13.48189 -0.038120 -0.008450 -0.015435 1.44997 1.30143 12.14538 0.001093 -0.088658 0.126243 1.16117 12.53259 14.91927 -0.031204 0.022344 0.011134 -0.00144 21.19397 11.80954 0.006881 -0.005727 -0.007741 7.70530 4.34334 13.82425 0.015130 0.018167 -0.009997 -0.46615 13.87856 21.28088 -0.008629 -0.029103 -0.026390 6.50542 14.52489 16.76504 0.014424 0.095378 -0.013771 0.22572 21.09485 13.34964 0.004453 0.002617 0.009875 7.32878 4.26835 12.31446 0.017877 0.004436 -0.020756 -0.32636 15.31950 20.63976 0.019127 0.074515 0.014404 6.13421 13.03074 17.02398 0.004696 -0.068778 0.011776 1.40864 20.88226 9.00645 -0.005988 0.018829 -0.002124 5.02995 17.46801 16.74240 -0.014427 0.005833 -0.001010 2.55282 19.93122 8.51524 -0.031590 0.004025 -0.010196 3.61440 18.09681 17.06072 0.003217 -0.006413 0.023134 6.78212 1.52233 13.86812 0.037628 -0.019331 -0.036129 7.36903 0.07632 13.70869 -0.031485 -0.021187 0.088161 6.12734 6.42709 18.37334 -0.000650 -0.036473 0.002045 1.04635 8.81504 19.59811 -0.002109 -0.008213 -0.002671 5.81782 7.96915 18.54573 0.015136 0.011862 0.008088 1.24295 7.22565 19.97113 0.008869 -0.005199 -0.010237 1.55713 2.24654 17.77162 0.014096 -0.010287 -0.000174 0.75466 1.58962 16.56083 0.028238 0.008849 0.006985 3.75359 23.04430 18.40712 0.002414 -0.012437 -0.015019 5.22269 22.53366 18.45224 -0.005244 -0.008147 0.016508 -1.38689 24.79582 15.11966 -0.001632 -0.012654 0.061832 0.10661 25.26554 14.91927 -0.031204 0.022344 0.011134 7.55998 1.79193 16.76504 0.014424 0.095378 -0.013771 7.18877 0.29779 17.02398 0.004696 -0.068778 0.011776 6.08451 4.73506 16.74240 -0.014427 0.005833 -0.001010 4.66896 5.36385 17.06072 0.003217 -0.006413 0.023134 8.84261 7.97686 9.15812 0.006617 -0.009278 0.003769 4.68762 9.93230 10.31286 0.002733 0.000482 -0.019481 5.78386 6.67299 14.09721 0.000976 -0.000180 -0.000034 1.89743 18.97831 11.28289 -0.000847 -0.001762 0.000410 5.74236 2.71472 18.89484 -0.012740 0.000699 0.003936 7.78805 20.70981 9.15812 0.006617 -0.009278 0.003769 -0.88103 17.42561 16.64582 0.024363 0.003440 0.011131 3.63306 22.66526 10.31286 0.002733 0.000482 -0.019481 2.70141 15.68207 15.29491 0.006449 -0.002744 -0.006271 4.72930 19.40595 14.09721 0.000976 -0.000180 -0.000034 2.95199 6.24536 11.28289 -0.000847 -0.001762 0.000410 4.68780 15.44768 18.89484 -0.012740 0.000699 0.003936 1.74062 12.71332 18.99049 -0.012515 -0.004537 -0.007780 0.17353 4.69266 16.64582 0.024363 0.003440 0.011131 3.75597 2.94912 15.29491 0.006449 -0.002744 -0.006271 2.79517 -0.01963 18.99049 -0.012515 -0.004537 -0.007780 1.58382 9.67104 10.30041 0.003228 0.016687 0.000015 7.66428 10.38702 11.12316 -0.001921 0.009392 0.019934 3.05415 6.00986 15.56020 0.001918 -0.006625 0.007885 4.71228 19.69778 9.71549 -0.010238 -0.002922 -0.014224 2.79452 3.63243 18.30897 -0.002392 -0.039759 -0.001131 0.52927 22.40399 10.30041 0.003228 0.016687 0.000015 5.90060 16.06040 15.45092 0.023034 0.018921 0.018574 6.60972 23.11997 11.12316 -0.001921 0.009392 0.019934 -0.27028 14.89851 14.53493 0.002203 0.015566 0.020560 1.99959 18.74282 15.56020 0.001918 -0.006625 0.007885 5.76684 6.96483 9.71549 -0.010238 -0.002922 -0.014224 1.73996 16.36539 18.30897 -0.002392 -0.039759 -0.001131 4.36295 11.69094 20.03702 -0.000453 0.000710 -0.002791 6.95516 3.32744 15.45092 0.023034 0.018921 0.018574 0.78428 2.16555 14.53493 0.002203 0.015566 0.020560 3.30839 24.42390 20.03702 -0.000453 0.000710 -0.002791 ----------------------------------------------------------------------------------- total drift: 0.165317 -0.217841 -0.111081 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.0032829331 eV energy without entropy= -1371.0032829331 energy(sigma->0) = -1371.00328293 d Force = 0.1760624E-01[ 0.140E-01, 0.212E-01] d Energy = 0.1757933E-01 0.269E-04 d Force =-0.2963006E+02[-0.296E+02,-0.297E+02] d Ewald =-0.2963007E+02 0.131E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017579 1 .order -0.017606 -0.021199 -0.014013 (g-gl).g = 0.706E-01 g.g = 0.693E-01 gl.gl = 0.986E-01 g(Force) = 0.693E-01 g(Stress)= 0.000E+00 ortho =-0.226E-02 gamma = 0.71679 trial = 0.31306 opt step = 0.92355 (harmonic = 0.92355) maximal distance =0.03332804 next E = -1371.016973 (d E = -0.03127) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2044125E-01 (-0.1552936E+01) number of electron 1119.9999880 magnetization augmentation part 70.0836434 magnetization free energy = -0.135015935334E+04 energy without entropy= -0.135015935334E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3177114E-01 (-0.3576336E-01) number of electron 1119.9999880 magnetization augmentation part 70.0816015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9755 0.9755 free energy = -0.135019112448E+04 energy without entropy= -0.135019112448E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1819522E-02 (-0.8395038E-03) number of electron 1119.9999880 magnetization augmentation part 70.0814677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 1.0332 1.7709 free energy = -0.135018930496E+04 energy without entropy= -0.135018930496E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.4919396E-03 (-0.5364781E-03) number of electron 1119.9999880 magnetization augmentation part 70.0820259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 2.0748 0.9647 0.9647 free energy = -0.135018881302E+04 energy without entropy= -0.135018881302E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.2863996E-04 (-0.9376462E-04) number of electron 1119.9999880 magnetization augmentation part 70.0820259 magnetization free energy = -0.135018878438E+04 energy without entropy= -0.135018878438E+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 -43.3805 2 -42.7868 3 -43.3805 4 -42.8225 5 -42.9393 6 -42.8537 7 -42.9023 8 -42.7868 9 -42.6020 10 -42.8225 11 -42.9393 12 -42.9638 13 -42.8537 14 -42.9023 15 -42.6020 16 -42.9638 17 -98.1181 18 -98.9338 19 -98.7018 20 -98.0071 21 -98.1181 22 -98.6014 23 -98.8620 24 -98.9338 25 -98.7018 26 -98.0071 27 -98.7829 28 -98.6014 29 -98.8620 30 -98.6743 31 -98.7829 32 -98.6743 33 -77.7253 34 -77.9686 35 -77.9337 36 -77.1972 37 -78.8012 38 -77.7253 39 -78.1689 40 -78.5347 41 -78.4460 42 -78.3547 43 -77.6016 44 -78.4577 45 -78.3662 46 -77.2694 47 -78.5893 48 -78.0313 49 -77.8435 50 -77.9686 51 -78.2959 52 -78.4472 53 -77.9337 54 -78.2882 55 -78.6169 56 -78.4708 57 -78.2937 58 -77.7576 59 -77.1972 60 -77.9188 61 -78.1667 62 -78.9516 63 -78.7098 64 -78.8454 65 -78.8216 66 -78.6143 67 -78.4250 68 -77.8540 69 -78.8012 70 -79.2807 71 -79.4390 72 -78.6442 73 -78.7333 74 -78.9709 75 -77.7342 76 -78.1689 77 -78.5347 78 -78.2302 79 -78.4460 80 -78.3547 81 -77.6016 82 -78.3220 83 -78.4577 84 -78.3662 85 -77.2694 86 -78.3337 87 -78.5893 88 -78.0313 89 -77.8435 90 -78.4325 91 -78.2959 92 -78.4472 93 -78.3861 94 -78.2882 95 -78.6169 96 -78.3775 97 -78.4708 98 -78.2937 99 -77.7576 100 -78.2803 101 -77.9188 102 -78.1667 103 -77.9862 104 -78.9516 105 -78.9294 106 -78.4479 107 -78.4456 108 -78.7098 109 -78.8454 110 -78.8216 111 -78.6454 112 -78.6143 113 -78.4250 114 -77.8540 115 -78.7289 116 -79.2807 117 -79.4390 118 -79.4271 119 -78.6442 120 -78.7333 121 -78.9709 122 -78.7013 123 -77.7342 124 -78.6504 125 -78.2302 126 -78.3220 127 -78.3337 128 -78.4325 129 -78.3861 130 -78.3775 131 -78.2803 132 -77.9862 133 -78.9294 134 -78.4479 135 -78.4456 136 -78.6454 137 -78.7289 138 -79.4271 139 -78.7013 140 -78.6504 141 -42.6291 142 -42.1733 143 -42.2194 144 -42.5616 145 -42.0256 146 -42.1245 147 -41.3838 148 -41.7610 149 -42.2403 150 -42.9386 151 -41.9555 152 -41.9254 153 -41.6493 154 -42.3208 155 -41.7578 156 -41.1662 157 -42.6291 158 -42.8613 159 -42.8893 160 -42.1733 161 -42.6105 162 -42.8851 163 -41.6803 164 -42.1960 165 -43.0800 166 -42.1775 167 -42.1203 168 -41.6778 169 -41.4551 170 -41.7141 171 -42.2194 172 -42.5521 173 -42.5616 174 -42.5741 175 -41.5321 176 -42.5459 177 -42.1083 178 -40.8094 179 -42.0256 180 -42.1245 181 -41.3838 182 -41.6961 183 -41.7610 184 -42.2403 185 -42.9386 186 -42.1316 187 -41.9555 188 -41.9254 189 -41.6493 190 -41.8150 191 -42.3208 192 -41.7578 193 -41.1662 194 -42.1230 195 -42.8613 196 -42.8893 197 -43.1098 198 -42.6105 199 -42.8851 200 -42.8470 201 -41.6803 202 -42.1960 203 -43.0800 204 -42.2302 205 -42.1775 206 -42.1203 207 -41.6778 208 -42.0831 209 -41.4551 210 -42.2200 211 -41.7141 212 -42.1848 213 -42.5521 214 -42.5741 215 -41.5321 216 -42.5459 217 -42.1083 218 -40.8094 219 -41.6961 220 -42.1316 221 -41.8150 222 -42.1230 223 -43.1098 224 -42.8470 225 -42.2302 226 -42.0831 227 -42.2200 228 -42.1848 229 -39.3184 230 -38.5539 231 -38.8457 232 -38.6760 233 -38.8017 234 -39.3184 235 -39.0706 236 -38.5539 237 -38.8158 238 -38.8457 239 -38.6760 240 -38.8017 241 -38.8267 242 -39.0706 243 -38.8158 244 -38.8267 245 -96.5981 246 -96.3970 247 -97.0567 248 -96.8680 249 -96.6426 250 -96.5981 251 -97.4368 252 -96.3970 253 -96.9939 254 -97.0567 255 -96.8680 256 -96.6426 257 -96.2266 258 -97.4368 259 -96.9939 260 -96.2266 E-fermi : -3.5372 XC(G=0): -4.2014 alpha+bet : -3.4415 Fermi energy: -3.5372025911 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0213 2.00000 2 -32.0213 2.00000 3 -31.7873 2.00000 4 -31.7873 2.00000 5 -31.5749 2.00000 6 -31.5749 2.00000 7 -31.5554 2.00000 8 -31.5554 2.00000 9 -31.5492 2.00000 10 -31.5492 2.00000 11 -31.5247 2.00000 12 -31.5247 2.00000 13 -31.4017 2.00000 14 -31.4017 2.00000 15 -31.2796 2.00000 16 -31.2796 2.00000 17 -27.3440 2.00000 18 -27.3440 2.00000 19 -27.2801 2.00000 20 -27.2801 2.00000 21 -27.1618 2.00000 22 -27.1618 2.00000 23 -27.0770 2.00000 24 -27.0770 2.00000 25 -27.0195 2.00000 26 -27.0195 2.00000 27 -26.9414 2.00000 28 -26.9414 2.00000 29 -26.4159 2.00000 30 -26.4159 2.00000 31 -26.3991 2.00000 32 -26.3991 2.00000 33 -24.1215 2.00000 34 -24.1215 2.00000 35 -24.0648 2.00000 36 -24.0648 2.00000 37 -23.9835 2.00000 38 -23.9835 2.00000 39 -23.6591 2.00000 40 -23.6585 2.00000 41 -23.5963 2.00000 42 -23.5955 2.00000 43 -23.5689 2.00000 44 -23.5672 2.00000 45 -23.5498 2.00000 46 -23.5492 2.00000 47 -23.5431 2.00000 48 -23.5420 2.00000 49 -23.4709 2.00000 50 -23.4708 2.00000 51 -23.4634 2.00000 52 -23.4634 2.00000 53 -23.4262 2.00000 54 -23.4258 2.00000 55 -23.3988 2.00000 56 -23.3985 2.00000 57 -23.3574 2.00000 58 -23.3573 2.00000 59 -23.3388 2.00000 60 -23.3382 2.00000 61 -23.3273 2.00000 62 -23.3271 2.00000 63 -23.2401 2.00000 64 -23.2398 2.00000 65 -23.2355 2.00000 66 -23.2355 2.00000 67 -23.1901 2.00000 68 -23.1901 2.00000 69 -23.1582 2.00000 70 -23.1581 2.00000 71 -23.1079 2.00000 72 -23.1077 2.00000 73 -23.1034 2.00000 74 -23.1033 2.00000 75 -23.0891 2.00000 76 -23.0891 2.00000 77 -23.0520 2.00000 78 -23.0510 2.00000 79 -23.0195 2.00000 80 -23.0187 2.00000 81 -22.9914 2.00000 82 -22.9912 2.00000 83 -22.9592 2.00000 84 -22.9591 2.00000 85 -22.9392 2.00000 86 -22.9390 2.00000 87 -22.9045 2.00000 88 -22.9041 2.00000 89 -22.8861 2.00000 90 -22.8856 2.00000 91 -22.8843 2.00000 92 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8.46415 11.80860 -0.002085 -0.037690 0.031502 6.65393 17.07723 13.82435 0.013828 0.020216 -0.018431 0.58758 1.14556 21.27680 -0.001415 -0.025971 -0.043565 1.27796 8.36232 13.35062 0.006578 0.003046 0.007638 6.27916 16.99987 12.31378 0.012691 0.002029 -0.021943 0.72633 2.58586 20.64100 0.012869 0.171215 0.015656 2.45845 8.15068 9.00932 0.010342 0.028994 -0.002866 3.59962 7.19604 8.51053 -0.043137 0.021065 -0.003316 0.60171 24.37067 11.50979 0.033285 -0.036872 -0.084604 5.73356 14.25691 13.86289 0.038148 -0.013068 -0.029661 0.29141 24.35996 13.02884 -0.033970 -0.004427 0.083638 6.30449 12.80159 13.73072 -0.035533 -0.006194 0.074097 5.07405 19.15982 18.36803 -0.006160 -0.013991 0.013656 -0.00842 21.55279 19.60145 -0.013197 -0.032565 -0.006152 4.76487 20.70343 18.54824 0.009187 -0.002316 -0.000257 0.18757 19.96124 19.96722 0.001866 -0.010358 -0.011130 5.94438 19.94984 11.32808 -0.017099 -0.015003 -0.035533 1.77564 5.41801 14.10394 0.003552 -0.007882 -0.011474 5.81501 12.92545 20.32581 0.053255 0.080641 0.021847 0.50514 14.97962 17.77218 -0.060801 -0.105606 -0.019140 6.66939 21.24222 11.86280 0.019248 -0.022951 -0.013226 0.96102 4.11994 13.67562 0.004917 0.036886 -0.021605 6.37791 14.17790 21.18702 0.005974 0.019272 -0.054413 -0.29663 14.32350 16.55907 0.016513 0.000769 0.015061 1.61428 20.57317 16.51081 -0.008501 -0.028361 -0.034607 6.07527 4.90072 8.97549 0.042383 -0.031585 -0.039110 1.48345 18.27754 19.64489 0.089224 -0.091870 -0.155093 4.80873 10.31456 18.40626 -0.000819 -0.024404 -0.029076 0.30630 20.77418 17.32580 -0.000604 0.011281 0.008753 7.49475 4.63563 8.39405 -0.067265 -0.034375 0.004607 0.34104 18.07421 20.64126 -0.109079 -0.137754 0.059833 6.27647 9.80199 18.45302 -0.068776 -0.021728 -0.046773 6.67537 23.25838 13.74965 -0.045373 0.073233 -0.020849 0.37270 2.29274 11.48550 -0.130638 0.037863 -0.026668 -0.33426 12.05811 15.12793 -0.014356 0.003024 0.064288 5.16839 23.52110 13.48000 -0.079912 -0.019008 -0.058105 1.43994 1.29770 12.14221 0.001863 -0.083872 0.109416 1.15651 12.53844 14.92186 -0.053526 0.001969 0.015673 0.00143 21.19710 11.80860 -0.002085 -0.037690 0.031502 7.70849 4.34428 13.82435 0.013828 0.020216 -0.018431 -0.46698 13.87852 21.27680 -0.001415 -0.025971 -0.043565 6.50412 14.52825 16.76483 0.027316 0.095249 0.003929 0.22341 21.09528 13.35062 0.006578 0.003046 0.007638 7.33372 4.26692 12.31378 0.012691 0.002029 -0.021943 -0.32823 15.31882 20.64100 0.012869 0.171215 0.015656 6.13604 13.03500 17.02424 -0.005977 -0.093135 0.008141 1.40389 20.88364 9.00932 0.010342 0.028994 -0.002866 5.02877 17.47087 16.74189 -0.034677 0.022834 0.038293 2.54506 19.92900 8.51053 -0.043137 0.021065 -0.003316 3.61037 18.09390 17.06432 0.061184 -0.009238 0.049478 6.78812 1.52395 13.86289 0.038148 -0.013068 -0.029661 7.35905 0.06864 13.73072 -0.035533 -0.006194 0.074097 6.12861 6.42686 18.36803 -0.006160 -0.013991 0.013656 1.04614 8.81983 19.60145 -0.013197 -0.032565 -0.006152 5.81943 7.97047 18.54824 0.009187 -0.002316 -0.000257 1.24213 7.22828 19.96722 0.001866 -0.010358 -0.011130 1.55970 2.24667 17.77218 -0.060801 -0.105606 -0.019140 0.75793 1.59054 16.55907 0.016513 0.000769 0.015061 3.75417 23.04752 18.40626 -0.000819 -0.024404 -0.029076 5.22191 22.53494 18.45302 -0.068776 -0.021728 -0.046773 -1.38882 24.79106 15.12793 -0.014356 0.003024 0.064288 0.10195 25.27139 14.92186 -0.053526 0.001969 0.015673 7.55868 1.79530 16.76483 0.027316 0.095249 0.003929 7.19060 0.30205 17.02424 -0.005977 -0.093135 0.008141 6.08333 4.73791 16.74189 -0.034677 0.022834 0.038293 4.66493 5.36094 17.06432 0.061184 -0.009238 0.049478 8.84312 7.97370 9.15907 0.007953 -0.000803 0.001409 4.68670 9.93241 10.31331 0.003638 0.000980 -0.026813 5.78631 6.67266 14.09609 -0.003998 -0.002897 -0.003014 1.90062 18.97888 11.28569 -0.003126 -0.003592 -0.008467 5.74007 2.71216 18.89618 -0.002788 0.005981 0.002379 7.78856 20.70666 9.15907 0.007953 -0.000803 0.001409 -0.87689 17.43011 16.64881 0.023639 -0.004595 0.011409 3.63214 22.66537 10.31331 0.003638 0.000980 -0.026813 2.70263 15.68089 15.29491 0.007571 0.004946 -0.003456 4.73175 19.40562 14.09609 -0.003998 -0.002897 -0.003014 2.95518 6.24593 11.28569 -0.003126 -0.003592 -0.008467 4.68551 15.44512 18.89618 -0.002788 0.005981 0.002379 1.74052 12.71130 18.99082 -0.005513 -0.002434 -0.008121 0.17767 4.69716 16.64881 0.023639 -0.004595 0.011409 3.75719 2.94793 15.29491 0.007571 0.004946 -0.003456 2.79508 -0.02165 18.99082 -0.005513 -0.002434 -0.008121 1.58352 9.67482 10.30036 -0.000707 0.009979 0.007395 7.66438 10.38435 11.12262 -0.001247 0.012383 0.023368 3.05790 6.00964 15.56078 -0.000075 -0.008703 0.007746 4.71122 19.69819 9.71255 -0.007891 -0.008314 -0.010653 2.79637 3.63267 18.31037 -0.014465 -0.057769 -0.012490 0.52896 22.40777 10.30036 -0.000707 0.009979 0.007395 5.90262 16.06508 15.45417 0.021607 0.021066 0.012362 6.60982 23.11731 11.12262 -0.001247 0.012383 0.023368 -0.27099 14.90016 14.53385 0.008796 0.014837 0.019499 2.00334 18.74259 15.56078 -0.000075 -0.008703 0.007746 5.76578 6.96523 9.71255 -0.007891 -0.008314 -0.010653 1.74181 16.36562 18.31037 -0.014465 -0.057769 -0.012490 4.36517 11.68944 20.03574 0.003581 0.009313 0.001587 6.95718 3.33212 15.45417 0.021607 0.021066 0.012362 0.78357 2.16721 14.53385 0.008796 0.014837 0.019499 3.31061 24.42239 20.03574 0.003581 0.009313 0.001587 ----------------------------------------------------------------------------------- total drift: 0.118429 -0.038316 -0.084890 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.0165506129 eV energy without entropy= -1371.0165506129 energy(sigma->0) = -1371.01655061 d Force = 0.1341290E-01[-0.501E-03, 0.273E-01] d Energy = 0.1326768E-01 0.145E-03 d Force =-0.5750728E+02[-0.573E+02,-0.577E+02] d Ewald =-0.5750732E+02 0.445E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8272130E-02 (-0.1824202E+00) number of electron 1119.9999872 magnetization augmentation part 70.0823463 magnetization free energy = -0.135019708515E+04 energy without entropy= -0.135019708515E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3787290E-02 (-0.4184175E-02) number of electron 1119.9999872 magnetization augmentation part 70.0807564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9464 0.9464 free energy = -0.135020087244E+04 energy without entropy= -0.135020087244E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1594903E-03 (-0.9337946E-04) number of electron 1119.9999872 magnetization augmentation part 70.0816513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4278 1.0026 1.8529 free energy = -0.135020071295E+04 energy without entropy= -0.135020071295E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1786438E-04 (-0.7429410E-04) number of electron 1119.9999872 magnetization augmentation part 70.0816513 magnetization free energy = -0.135020073082E+04 energy without entropy= -0.135020073082E+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 -43.3824 2 -42.7866 3 -43.3824 4 -42.8234 5 -42.9350 6 -42.8570 7 -42.8985 8 -42.7866 9 -42.6000 10 -42.8234 11 -42.9350 12 -42.9660 13 -42.8570 14 -42.8985 15 -42.6000 16 -42.9660 17 -98.1121 18 -98.9334 19 -98.7007 20 -98.0090 21 -98.1121 22 -98.6011 23 -98.8609 24 -98.9334 25 -98.7007 26 -98.0090 27 -98.7877 28 -98.6011 29 -98.8609 30 -98.6757 31 -98.7877 32 -98.6757 33 -77.7163 34 -77.9559 35 -77.9286 36 -77.2125 37 -78.7952 38 -77.7163 39 -78.1698 40 -78.5335 41 -78.4416 42 -78.3569 43 -77.6049 44 -78.4562 45 -78.3702 46 -77.2699 47 -78.5936 48 -78.0254 49 -77.8457 50 -77.9559 51 -78.2950 52 -78.4449 53 -77.9286 54 -78.2869 55 -78.6157 56 -78.4707 57 -78.2957 58 -77.7524 59 -77.2125 60 -77.9196 61 -78.1703 62 -78.9497 63 -78.7083 64 -78.8446 65 -78.8216 66 -78.6144 67 -78.4246 68 -77.8484 69 -78.7952 70 -79.2818 71 -79.4354 72 -78.6440 73 -78.7351 74 -78.9695 75 -77.7333 76 -78.1698 77 -78.5335 78 -78.2341 79 -78.4416 80 -78.3569 81 -77.6049 82 -78.3236 83 -78.4562 84 -78.3702 85 -77.2699 86 -78.3391 87 -78.5936 88 -78.0254 89 -77.8457 90 -78.4399 91 -78.2950 92 -78.4449 93 -78.3832 94 -78.2869 95 -78.6157 96 -78.3787 97 -78.4707 98 -78.2957 99 -77.7524 100 -78.2831 101 -77.9196 102 -78.1703 103 -77.9897 104 -78.9497 105 -78.9254 106 -78.4475 107 -78.4538 108 -78.7083 109 -78.8446 110 -78.8216 111 -78.6455 112 -78.6144 113 -78.4246 114 -77.8484 115 -78.7294 116 -79.2818 117 -79.4354 118 -79.4295 119 -78.6440 120 -78.7351 121 -78.9695 122 -78.6992 123 -77.7333 124 -78.6495 125 -78.2341 126 -78.3236 127 -78.3391 128 -78.4399 129 -78.3832 130 -78.3787 131 -78.2831 132 -77.9897 133 -78.9254 134 -78.4475 135 -78.4538 136 -78.6455 137 -78.7294 138 -79.4295 139 -78.6992 140 -78.6495 141 -42.6114 142 -42.1586 143 -42.2154 144 -42.5591 145 -42.0194 146 -42.1241 147 -41.3849 148 -41.7609 149 -42.2388 150 -42.9365 151 -41.9549 152 -41.9278 153 -41.6351 154 -42.3202 155 -41.7593 156 -41.1503 157 -42.6114 158 -42.8656 159 -42.8754 160 -42.1586 161 -42.6063 162 -42.8716 163 -41.6782 164 -42.1998 165 -43.0852 166 -42.1778 167 -42.1220 168 -41.6695 169 -41.4542 170 -41.7116 171 -42.2154 172 -42.5526 173 -42.5591 174 -42.5640 175 -41.5261 176 -42.5554 177 -42.1099 178 -40.8149 179 -42.0194 180 -42.1241 181 -41.3849 182 -41.6975 183 -41.7609 184 -42.2388 185 -42.9365 186 -42.1321 187 -41.9549 188 -41.9278 189 -41.6351 190 -41.8144 191 -42.3202 192 -41.7593 193 -41.1503 194 -42.1268 195 -42.8656 196 -42.8754 197 -43.1126 198 -42.6063 199 -42.8716 200 -42.8513 201 -41.6782 202 -42.1998 203 -43.0852 204 -42.2262 205 -42.1778 206 -42.1220 207 -41.6695 208 -42.0831 209 -41.4542 210 -42.2189 211 -41.7116 212 -42.1841 213 -42.5526 214 -42.5640 215 -41.5261 216 -42.5554 217 -42.1099 218 -40.8149 219 -41.6975 220 -42.1321 221 -41.8144 222 -42.1268 223 -43.1126 224 -42.8513 225 -42.2262 226 -42.0831 227 -42.2189 228 -42.1841 229 -39.3166 230 -38.5510 231 -38.8459 232 -38.6763 233 -38.7998 234 -39.3166 235 -39.0705 236 -38.5510 237 -38.8177 238 -38.8459 239 -38.6763 240 -38.7998 241 -38.8317 242 -39.0705 243 -38.8177 244 -38.8317 245 -96.5979 246 -96.3948 247 -97.0567 248 -96.8666 249 -96.6436 250 -96.5979 251 -97.4342 252 -96.3948 253 -96.9934 254 -97.0567 255 -96.8666 256 -96.6436 257 -96.2294 258 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-23.5902 2.00000 43 -23.5670 2.00000 44 -23.5651 2.00000 45 -23.5496 2.00000 46 -23.5487 2.00000 47 -23.5438 2.00000 48 -23.5423 2.00000 49 -23.4681 2.00000 50 -23.4680 2.00000 51 -23.4544 2.00000 52 -23.4543 2.00000 53 -23.4249 2.00000 54 -23.4244 2.00000 55 -23.3990 2.00000 56 -23.3987 2.00000 57 -23.3579 2.00000 58 -23.3578 2.00000 59 -23.3378 2.00000 60 -23.3372 2.00000 61 -23.3258 2.00000 62 -23.3256 2.00000 63 -23.2384 2.00000 64 -23.2383 2.00000 65 -23.2355 2.00000 66 -23.2354 2.00000 67 -23.1909 2.00000 68 -23.1909 2.00000 69 -23.1573 2.00000 70 -23.1572 2.00000 71 -23.1095 2.00000 72 -23.1092 2.00000 73 -23.1014 2.00000 74 -23.1014 2.00000 75 -23.0889 2.00000 76 -23.0888 2.00000 77 -23.0547 2.00000 78 -23.0538 2.00000 79 -23.0219 2.00000 80 -23.0213 2.00000 81 -22.9972 2.00000 82 -22.9971 2.00000 83 -22.9613 2.00000 84 -22.9612 2.00000 85 -22.9422 2.00000 86 -22.9420 2.00000 87 -22.9058 2.00000 88 -22.9056 2.00000 89 -22.8887 2.00000 90 -22.8886 2.00000 91 -22.8872 2.00000 92 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1.05693 8.46500 11.80844 -0.002090 -0.037871 0.033824 6.65505 17.07765 13.82429 0.011855 0.014195 -0.009448 0.58729 1.14542 21.27524 -0.006670 -0.039461 -0.021223 1.27723 8.36248 13.35098 0.008764 0.005603 0.008206 6.28086 16.99940 12.31344 0.015238 0.004625 -0.015994 0.72577 2.58648 20.64148 0.014345 0.152473 0.006881 2.45693 8.15128 9.01026 0.014675 0.027244 -0.003977 3.59684 7.19541 8.50895 -0.053898 0.024632 -0.000359 0.60362 24.36968 11.51011 0.033750 -0.032222 -0.080714 5.73574 14.25738 13.86101 0.038381 -0.004942 -0.024167 0.29147 24.36171 13.02893 -0.026690 0.002990 0.074341 6.30101 12.79901 13.73839 -0.042621 0.004609 0.065125 5.07444 19.15967 18.36633 -0.007582 -0.005391 0.018395 -0.00855 21.55422 19.60252 -0.011044 -0.030905 -0.007983 4.76545 20.70385 18.54907 0.002372 -0.002621 -0.005640 0.18731 19.96206 19.96587 0.001595 -0.014345 -0.009583 5.94429 19.94964 11.32761 -0.004163 -0.009500 -0.023830 1.77728 5.41776 14.10389 0.003896 -0.007384 -0.009424 5.81534 12.92611 20.32599 0.055970 0.083746 0.024454 0.50569 14.97914 17.77227 -0.059694 -0.103254 -0.018073 6.66951 21.24201 11.86239 0.021337 -0.012102 -0.014649 0.96169 4.12013 13.67588 0.005591 0.034359 -0.020663 6.37672 14.18100 21.18549 0.007697 0.015408 -0.059550 -0.29547 14.32381 16.55856 0.013972 0.001101 0.012806 1.61405 20.57287 16.51145 -0.006406 -0.026411 -0.035759 6.07582 4.90049 8.97465 0.039863 -0.025655 -0.037928 1.48353 18.27549 19.64657 0.076928 -0.072628 -0.132373 4.80892 10.31551 18.40583 -0.001107 -0.027317 -0.030330 0.30568 20.77369 17.32539 0.002871 0.015626 0.009675 7.49554 4.63523 8.39380 -0.058044 -0.027240 0.002039 0.33935 18.07243 20.64132 -0.089286 -0.111354 0.054075 6.27588 9.80231 18.45305 -0.062378 -0.020783 -0.047426 6.67504 23.26149 13.74735 -0.030426 0.064908 -0.027424 0.36863 2.28985 11.48277 -0.095254 0.021954 -0.036167 -0.33497 12.05655 15.13099 -0.015348 0.006024 0.064188 5.16740 23.52135 13.47909 -0.066487 -0.016858 -0.046244 1.43663 1.29605 12.14170 -0.004801 -0.063202 0.073079 1.15470 12.54039 14.92279 -0.051169 0.005113 0.017009 0.00237 21.19796 11.80844 -0.002090 -0.037871 0.033824 7.70961 4.34469 13.82429 0.011855 0.014195 -0.009448 -0.46726 13.87837 21.27524 -0.006670 -0.039461 -0.021223 6.50382 14.52984 16.76478 0.028617 0.092176 0.005808 0.22267 21.09543 13.35098 0.008764 0.005603 0.008206 7.33542 4.26645 12.31344 0.015238 0.004625 -0.015994 -0.32879 15.31943 20.64148 0.014345 0.152473 0.006881 6.13662 13.03596 17.02437 -0.006694 -0.092068 0.004710 1.40237 20.88424 9.01026 0.014675 0.027244 -0.003977 5.02821 17.47193 16.74191 -0.031165 0.019115 0.035656 2.54228 19.92837 8.50895 -0.053898 0.024632 -0.000359 3.60934 18.09289 17.06576 0.059945 -0.006993 0.047852 6.79030 1.52443 13.86101 0.038381 -0.004942 -0.024167 7.35557 0.06606 13.73839 -0.042621 0.004609 0.065125 6.12900 6.42672 18.36633 -0.007582 -0.005391 0.018395 1.04600 8.82126 19.60252 -0.011044 -0.030905 -0.007983 5.82000 7.97090 18.54907 0.002372 -0.002621 -0.005640 1.24187 7.22910 19.96587 0.001595 -0.014345 -0.009583 1.56024 2.24619 17.77227 -0.059694 -0.103254 -0.018073 0.75909 1.59085 16.55856 0.013972 0.001101 0.012806 3.75436 23.04846 18.40583 -0.001107 -0.027317 -0.030330 5.22132 22.53526 18.45305 -0.062378 -0.020783 -0.047426 -1.38953 24.78950 15.13099 -0.015348 0.006024 0.064188 0.10015 25.27334 14.92279 -0.051169 0.005113 0.017009 7.55838 1.79688 16.76478 0.028617 0.092176 0.005808 7.19118 0.30300 17.02437 -0.006694 -0.092068 0.004710 6.08277 4.73897 16.74191 -0.031165 0.019115 0.035656 4.66390 5.35993 17.06576 0.059945 -0.006993 0.047852 8.84333 7.97265 9.15939 0.008525 -0.002769 0.000836 4.68641 9.93246 10.31332 0.005214 -0.000060 -0.024951 5.78710 6.67254 14.09570 -0.003949 -0.003664 -0.004224 1.90167 18.97905 11.28657 -0.004928 -0.004340 -0.010869 5.73929 2.71134 18.89664 -0.000492 0.005733 0.001068 7.78877 20.70560 9.15939 0.008525 -0.002769 0.000836 -0.87540 17.43158 16.64986 0.022033 -0.006322 0.012941 3.63185 22.66541 10.31332 0.005214 -0.000060 -0.024951 2.70307 15.68052 15.29489 0.009664 0.005251 -0.002645 4.73254 19.40549 14.09570 -0.003949 -0.003664 -0.004224 2.95622 6.24610 11.28657 -0.004928 -0.004340 -0.010869 4.68473 15.44430 18.89664 -0.000492 0.005733 0.001068 1.74046 12.71062 18.99088 -0.003116 -0.003227 -0.006645 0.17916 4.69863 16.64986 0.022033 -0.006322 0.012941 3.75763 2.94756 15.29489 0.009664 0.005251 -0.002645 2.79502 -0.02233 18.99088 -0.003116 -0.003227 -0.006645 1.58342 9.67612 10.30037 -0.000368 0.007629 0.008415 7.66441 10.38353 11.12256 -0.000841 0.015816 0.023636 3.05914 6.00952 15.56101 -0.002692 -0.008618 0.007328 4.71084 19.69828 9.71152 -0.006111 -0.009172 -0.007065 2.79691 3.63246 18.31077 -0.015593 -0.057680 -0.013128 0.52886 22.40907 10.30037 -0.000368 0.007629 0.008415 5.90340 16.06673 15.45531 0.020582 0.020237 0.009171 6.60985 23.11648 11.12256 -0.000841 0.015816 0.023636 -0.27118 14.90078 14.53359 0.011432 0.013305 0.019282 2.00458 18.74248 15.56101 -0.002692 -0.008618 0.007328 5.76539 6.96533 9.71152 -0.006111 -0.009172 -0.007065 1.74235 16.36542 18.31077 -0.015593 -0.057680 -0.013128 4.36592 11.68898 20.03533 0.002363 0.011212 0.003139 6.95796 3.33377 15.45531 0.020582 0.020237 0.009171 0.78338 2.16783 14.53359 0.011432 0.013305 0.019282 3.31136 24.42194 20.03533 0.002363 0.011212 0.003139 ----------------------------------------------------------------------------------- total drift: -0.018835 0.029564 -0.145486 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.0293804122 eV energy without entropy= -1371.0293804122 energy(sigma->0) = -1371.02938041 d Force = 0.1236786E-01[ 0.105E-01, 0.142E-01] d Energy = 0.1282980E-01-0.462E-03 d Force =-0.1771720E+02[-0.177E+02,-0.177E+02] d Ewald =-0.1771720E+02-0.509E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012830 1 .order -0.012368 -0.014247 -0.010489 (g-gl).g = 0.137E+00 g.g = 0.141E+00 gl.gl = 0.693E-01 g(Force) = 0.141E+00 g(Stress)= 0.000E+00 ortho =-0.820E-03 gamma = 1.98300 trial = 0.10200 opt step = 0.21382 (harmonic = 0.38674) maximal distance =0.01606550 next E = -1371.035739 (d E = -0.01919) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5694411E-02 (-0.2204642E+00) number of electron 1119.9999866 magnetization augmentation part 70.0828889 magnetization free energy = -0.135020640736E+04 energy without entropy= -0.135020640736E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4481450E-02 (-0.5065256E-02) number of electron 1119.9999866 magnetization augmentation part 70.0809763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9409 0.9409 free energy = -0.135021088881E+04 energy without entropy= -0.135021088881E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2362630E-03 (-0.1170007E-03) number of electron 1119.9999866 magnetization augmentation part 70.0820092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4066 0.9985 1.8148 free energy = -0.135021065255E+04 energy without entropy= -0.135021065255E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1731445E-04 (-0.9375979E-04) number of electron 1119.9999866 magnetization augmentation part 70.0820092 magnetization free energy = -0.135021063524E+04 energy without entropy= -0.135021063524E+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 -43.3833 2 -42.7863 3 -43.3833 4 -42.8234 5 -42.9290 6 -42.8615 7 -42.8919 8 -42.7863 9 -42.5980 10 -42.8234 11 -42.9290 12 -42.9675 13 -42.8615 14 -42.8919 15 -42.5980 16 -42.9675 17 -98.1083 18 -98.9326 19 -98.6983 20 -98.0117 21 -98.1083 22 -98.5997 23 -98.8583 24 -98.9326 25 -98.6983 26 -98.0117 27 -98.7917 28 -98.5997 29 -98.8583 30 -98.6757 31 -98.7917 32 -98.6757 33 -77.7078 34 -77.9454 35 -77.9233 36 -77.2248 37 -78.7880 38 -77.7078 39 -78.1698 40 -78.5304 41 -78.4363 42 -78.3623 43 -77.6106 44 -78.4545 45 -78.3717 46 -77.2714 47 -78.5963 48 -78.0144 49 -77.8493 50 -77.9454 51 -78.2932 52 -78.4420 53 -77.9233 54 -78.2843 55 -78.6128 56 -78.4712 57 -78.2958 58 -77.7480 59 -77.2248 60 -77.9197 61 -78.1712 62 -78.9470 63 -78.7059 64 -78.8431 65 -78.8219 66 -78.6140 67 -78.4228 68 -77.8423 69 -78.7880 70 -79.2817 71 -79.4295 72 -78.6432 73 -78.7365 74 -78.9684 75 -77.7327 76 -78.1698 77 -78.5304 78 -78.2368 79 -78.4363 80 -78.3623 81 -77.6106 82 -78.3242 83 -78.4545 84 -78.3717 85 -77.2714 86 -78.3442 87 -78.5963 88 -78.0144 89 -77.8493 90 -78.4462 91 -78.2932 92 -78.4420 93 -78.3781 94 -78.2843 95 -78.6128 96 -78.3799 97 -78.4712 98 -78.2958 99 -77.7480 100 -78.2872 101 -77.9197 102 -78.1712 103 -77.9919 104 -78.9470 105 -78.9188 106 -78.4473 107 -78.4633 108 -78.7059 109 -78.8431 110 -78.8219 111 -78.6450 112 -78.6140 113 -78.4228 114 -77.8423 115 -78.7296 116 -79.2817 117 -79.4295 118 -79.4305 119 -78.6432 120 -78.7365 121 -78.9684 122 -78.6959 123 -77.7327 124 -78.6487 125 -78.2368 126 -78.3242 127 -78.3442 128 -78.4462 129 -78.3781 130 -78.3799 131 -78.2872 132 -77.9919 133 -78.9188 134 -78.4473 135 -78.4633 136 -78.6450 137 -78.7296 138 -79.4305 139 -78.6959 140 -78.6487 141 -42.5910 142 -42.1416 143 -42.2092 144 -42.5542 145 -42.0123 146 -42.1234 147 -41.3866 148 -41.7609 149 -42.2370 150 -42.9347 151 -41.9544 152 -41.9286 153 -41.6203 154 -42.3194 155 -41.7582 156 -41.1338 157 -42.5910 158 -42.8692 159 -42.8582 160 -42.1416 161 -42.5997 162 -42.8558 163 -41.6761 164 -42.2036 165 -43.0915 166 -42.1779 167 -42.1230 168 -41.6612 169 -41.4526 170 -41.7090 171 -42.2092 172 -42.5516 173 -42.5542 174 -42.5497 175 -41.5205 176 -42.5644 177 -42.1128 178 -40.8211 179 -42.0123 180 -42.1234 181 -41.3866 182 -41.6990 183 -41.7609 184 -42.2370 185 -42.9347 186 -42.1319 187 -41.9544 188 -41.9286 189 -41.6203 190 -41.8133 191 -42.3194 192 -41.7582 193 -41.1338 194 -42.1312 195 -42.8692 196 -42.8582 197 -43.1134 198 -42.5997 199 -42.8558 200 -42.8536 201 -41.6761 202 -42.2036 203 -43.0915 204 -42.2211 205 -42.1779 206 -42.1230 207 -41.6612 208 -42.0827 209 -41.4526 210 -42.2183 211 -41.7090 212 -42.1838 213 -42.5516 214 -42.5497 215 -41.5205 216 -42.5644 217 -42.1128 218 -40.8211 219 -41.6990 220 -42.1319 221 -41.8133 222 -42.1312 223 -43.1134 224 -42.8536 225 -42.2211 226 -42.0827 227 -42.2183 228 -42.1838 229 -39.3138 230 -38.5493 231 -38.8458 232 -38.6763 233 -38.7984 234 -39.3138 235 -39.0705 236 -38.5493 237 -38.8183 238 -38.8458 239 -38.6763 240 -38.7984 241 -38.8358 242 -39.0705 243 -38.8183 244 -38.8358 245 -96.5978 246 -96.3923 247 -97.0565 248 -96.8643 249 -96.6451 250 -96.5978 251 -97.4311 252 -96.3923 253 -96.9920 254 -97.0565 255 -96.8643 256 -96.6451 257 -96.2321 258 -97.4311 259 -96.9920 260 -96.2321 E-fermi : -3.5301 XC(G=0): -4.1989 alpha+bet : -3.4415 Fermi energy: -3.5300596893 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0166 2.00000 2 -32.0166 2.00000 3 -31.7871 2.00000 4 -31.7871 2.00000 5 -31.5750 2.00000 6 -31.5750 2.00000 7 -31.5644 2.00000 8 -31.5644 2.00000 9 -31.5517 2.00000 10 -31.5517 2.00000 11 -31.5216 2.00000 12 -31.5216 2.00000 13 -31.4019 2.00000 14 -31.4019 2.00000 15 -31.2750 2.00000 16 -31.2750 2.00000 17 -27.3455 2.00000 18 -27.3455 2.00000 19 -27.2858 2.00000 20 -27.2858 2.00000 21 -27.1718 2.00000 22 -27.1718 2.00000 23 -27.0821 2.00000 24 -27.0821 2.00000 25 -27.0279 2.00000 26 -27.0279 2.00000 27 -26.9441 2.00000 28 -26.9441 2.00000 29 -26.4170 2.00000 30 -26.4170 2.00000 31 -26.3923 2.00000 32 -26.3923 2.00000 33 -24.1230 2.00000 34 -24.1230 2.00000 35 -24.0425 2.00000 36 -24.0425 2.00000 37 -23.9841 2.00000 38 -23.9841 2.00000 39 -23.6588 2.00000 40 -23.6582 2.00000 41 -23.5838 2.00000 42 -23.5826 2.00000 43 -23.5640 2.00000 44 -23.5618 2.00000 45 -23.5489 2.00000 46 -23.5467 2.00000 47 -23.5446 2.00000 48 -23.5419 2.00000 49 -23.4651 2.00000 50 -23.4650 2.00000 51 -23.4435 2.00000 52 -23.4434 2.00000 53 -23.4218 2.00000 54 -23.4212 2.00000 55 -23.3990 2.00000 56 -23.3987 2.00000 57 -23.3587 2.00000 58 -23.3586 2.00000 59 -23.3371 2.00000 60 -23.3366 2.00000 61 -23.3237 2.00000 62 -23.3235 2.00000 63 -23.2370 2.00000 64 -23.2369 2.00000 65 -23.2343 2.00000 66 -23.2339 2.00000 67 -23.1899 2.00000 68 -23.1899 2.00000 69 -23.1562 2.00000 70 -23.1561 2.00000 71 -23.1114 2.00000 72 -23.1112 2.00000 73 -23.0983 2.00000 74 -23.0983 2.00000 75 -23.0868 2.00000 76 -23.0868 2.00000 77 -23.0569 2.00000 78 -23.0561 2.00000 79 -23.0236 2.00000 80 -23.0231 2.00000 81 -23.0015 2.00000 82 -23.0015 2.00000 83 -22.9629 2.00000 84 -22.9627 2.00000 85 -22.9450 2.00000 86 -22.9448 2.00000 87 -22.9069 2.00000 88 -22.9069 2.00000 89 -22.8923 2.00000 90 -22.8921 2.00000 91 -22.8885 2.00000 92 -22.8884 2.00000 93 -22.8661 2.00000 94 -22.8660 2.00000 95 -22.8587 2.00000 96 -22.8586 2.00000 97 -22.7968 2.00000 98 -22.7968 2.00000 99 -22.7837 2.00000 100 -22.7835 2.00000 101 -22.7803 2.00000 102 -22.7802 2.00000 103 -22.7420 2.00000 104 -22.7420 2.00000 105 -22.7065 2.00000 106 -22.7064 2.00000 107 -22.6607 2.00000 108 -22.6607 2.00000 109 -22.4706 2.00000 110 -22.4703 2.00000 111 -22.4165 2.00000 112 -22.4165 2.00000 113 -22.3349 2.00000 114 -22.3349 2.00000 115 -22.2795 2.00000 116 -22.2795 2.00000 117 -22.2794 2.00000 118 -22.2794 2.00000 119 -22.1477 2.00000 120 -22.1477 2.00000 121 -22.1178 2.00000 122 -22.1178 2.00000 123 -22.0728 2.00000 124 -22.0727 2.00000 125 -17.0637 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6.79268 1.52495 13.85895 0.037993 0.002749 -0.019155 7.35175 0.06323 13.74679 -0.052406 0.019249 0.053557 6.12943 6.42656 18.36448 -0.009835 0.004411 0.021983 1.04586 8.82283 19.60370 -0.009868 -0.029838 -0.010528 5.82064 7.97137 18.54998 -0.005037 -0.003087 -0.011736 1.24158 7.23001 19.96439 0.000126 -0.017386 -0.008621 1.56085 2.24566 17.77237 -0.059349 -0.100939 -0.017572 0.76037 1.59119 16.55800 0.010961 0.001993 0.009770 3.75457 23.04950 18.40536 -0.001639 -0.029792 -0.032139 5.22067 22.53561 18.45308 -0.056382 -0.019268 -0.049077 -1.39031 24.78779 15.13434 -0.015932 0.009489 0.063846 0.09816 25.27548 14.92382 -0.049227 0.008418 0.017977 7.55805 1.79862 16.76472 0.029461 0.089585 0.006964 7.19181 0.30405 17.02451 -0.008409 -0.091286 0.000225 6.08215 4.74013 16.74193 -0.027115 0.014834 0.031504 4.66277 5.35883 17.06733 0.056986 -0.004177 0.045421 8.84356 7.97150 9.15974 0.006552 -0.002919 0.000661 4.68609 9.93250 10.31334 0.006595 -0.000776 -0.023191 5.78797 6.67240 14.09527 -0.004211 -0.004519 -0.004830 1.90281 18.97924 11.28754 -0.008747 -0.004620 -0.015178 5.73844 2.71045 18.89714 0.004015 0.006839 0.000365 7.78900 20.70445 9.15974 0.006552 -0.002919 0.000661 -0.87377 17.43319 16.65101 0.019315 -0.010080 0.010364 3.63153 22.66546 10.31334 0.006595 -0.000776 -0.023191 2.70356 15.68012 15.29487 0.010076 0.005515 -0.002905 4.73341 19.40536 14.09527 -0.004211 -0.004519 -0.004830 2.95737 6.24629 11.28754 -0.008747 -0.004620 -0.015178 4.68389 15.44340 18.89714 0.004015 0.006839 0.000365 1.74039 12.70987 18.99096 0.000028 -0.001225 -0.006339 0.18079 4.70024 16.65101 0.019315 -0.010080 0.010364 3.75812 2.94716 15.29487 0.010076 0.005515 -0.002905 2.79495 -0.02308 18.99096 0.000028 -0.001225 -0.006339 1.58331 9.67755 10.30039 -0.000301 0.007161 0.008889 7.66444 10.38263 11.12249 -0.000985 0.018726 0.023121 3.06050 6.00939 15.56126 -0.004231 -0.008159 0.006877 4.71041 19.69838 9.71039 -0.005292 -0.009151 -0.004562 2.79750 3.63224 18.31121 -0.016282 -0.057254 -0.013046 0.52875 22.41050 10.30039 -0.000301 0.007161 0.008889 5.90425 16.06854 15.45656 0.019806 0.021827 0.006798 6.60988 23.11558 11.12249 -0.000985 0.018726 0.023121 -0.27139 14.90146 14.53330 0.013442 0.013129 0.018599 2.00594 18.74235 15.56126 -0.004231 -0.008159 0.006877 5.76497 6.96543 9.71039 -0.005292 -0.009151 -0.004562 1.74295 16.36519 18.31121 -0.016282 -0.057254 -0.013046 4.36674 11.68849 20.03488 0.001842 0.013323 0.004007 6.95881 3.33559 15.45656 0.019806 0.021827 0.006798 0.78317 2.16851 14.53330 0.013442 0.013129 0.018599 3.31219 24.42144 20.03488 0.001842 0.013323 0.004007 ----------------------------------------------------------------------------------- total drift: -0.050959 0.005972 -0.134012 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.0402518710 eV energy without entropy= -1371.0402518710 energy(sigma->0) = -1371.04025187 d Force = 0.9927867E-02[ 0.836E-02, 0.115E-01] d Energy = 0.1087146E-01-0.944E-03 d Force =-0.1937183E+02[-0.193E+02,-0.194E+02] d Ewald =-0.1937182E+02-0.957E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.6286212E-02 (-0.8798714E+00) number of electron 1119.9999862 magnetization augmentation part 70.0838798 magnetization free energy = -0.135020436634E+04 energy without entropy= -0.135020436634E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1781964E-01 (-0.2007077E-01) number of electron 1119.9999862 magnetization augmentation part 70.0809017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9401 0.9401 free energy = -0.135022218598E+04 energy without entropy= -0.135022218598E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.9761251E-03 (-0.4717175E-03) number of electron 1119.9999862 magnetization augmentation part 70.0822804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 1.0093 1.7906 free energy = -0.135022120986E+04 energy without entropy= -0.135022120986E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2273054E-03 (-0.3624105E-03) number of electron 1119.9999862 magnetization augmentation part 70.0835159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3127 2.1026 0.9177 0.9177 free energy = -0.135022098255E+04 energy without entropy= -0.135022098255E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1100983E-04 (-0.6495762E-04) number of electron 1119.9999862 magnetization augmentation part 70.0835159 magnetization free energy = -0.135022097154E+04 energy without entropy= -0.135022097154E+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 -43.3844 2 -42.7855 3 -43.3844 4 -42.8227 5 -42.9166 6 -42.8704 7 -42.8781 8 -42.7855 9 -42.5941 10 -42.8227 11 -42.9166 12 -42.9698 13 -42.8704 14 -42.8781 15 -42.5941 16 -42.9698 17 -98.1017 18 -98.9307 19 -98.6930 20 -98.0182 21 -98.1017 22 -98.5965 23 -98.8524 24 -98.9307 25 -98.6930 26 -98.0182 27 -98.7991 28 -98.5965 29 -98.8524 30 -98.6747 31 -98.7991 32 -98.6747 33 -77.6902 34 -77.9271 35 -77.9124 36 -77.2484 37 -78.7732 38 -77.6902 39 -78.1687 40 -78.5223 41 -78.4252 42 -78.3795 43 -77.6253 44 -78.4515 45 -78.3719 46 -77.2759 47 -78.5997 48 -77.9854 49 -77.8571 50 -77.9271 51 -78.2896 52 -78.4369 53 -77.9124 54 -78.2788 55 -78.6062 56 -78.4739 57 -78.2946 58 -77.7399 59 -77.2484 60 -77.9194 61 -78.1708 62 -78.9412 63 -78.7007 64 -78.8396 65 -78.8227 66 -78.6127 67 -78.4186 68 -77.8280 69 -78.7732 70 -79.2807 71 -79.4170 72 -78.6414 73 -78.7394 74 -78.9665 75 -77.7322 76 -78.1687 77 -78.5223 78 -78.2413 79 -78.4252 80 -78.3795 81 -77.6253 82 -78.3240 83 -78.4515 84 -78.3719 85 -77.2759 86 -78.3540 87 -78.5997 88 -77.9854 89 -77.8571 90 -78.4569 91 -78.2896 92 -78.4369 93 -78.3653 94 -78.2788 95 -78.6062 96 -78.3842 97 -78.4739 98 -78.2946 99 -77.7399 100 -78.2973 101 -77.9194 102 -78.1708 103 -77.9948 104 -78.9412 105 -78.9028 106 -78.4474 107 -78.4830 108 -78.7007 109 -78.8396 110 -78.8227 111 -78.6437 112 -78.6127 113 -78.4186 114 -77.8280 115 -78.7296 116 -79.2807 117 -79.4170 118 -79.4308 119 -78.6414 120 -78.7394 121 -78.9665 122 -78.6879 123 -77.7322 124 -78.6475 125 -78.2413 126 -78.3240 127 -78.3540 128 -78.4569 129 -78.3653 130 -78.3842 131 -78.2973 132 -77.9948 133 -78.9028 134 -78.4474 135 -78.4830 136 -78.6437 137 -78.7296 138 -79.4308 139 -78.6879 140 -78.6475 141 -42.5506 142 -42.1078 143 -42.1964 144 -42.5441 145 -41.9981 146 -42.1217 147 -41.3898 148 -41.7610 149 -42.2329 150 -42.9306 151 -41.9532 152 -41.9292 153 -41.5913 154 -42.3173 155 -41.7543 156 -41.1013 157 -42.5506 158 -42.8755 159 -42.8232 160 -42.1078 161 -42.5857 162 -42.8239 163 -41.6721 164 -42.2109 165 -43.1045 166 -42.1780 167 -42.1244 168 -41.6451 169 -41.4489 170 -41.7040 171 -42.1964 172 -42.5481 173 -42.5441 174 -42.5165 175 -41.5100 176 -42.5806 177 -42.1188 178 -40.8336 179 -41.9981 180 -42.1217 181 -41.3898 182 -41.7018 183 -41.7610 184 -42.2329 185 -42.9306 186 -42.1308 187 -41.9532 188 -41.9292 189 -41.5913 190 -41.8104 191 -42.3173 192 -41.7543 193 -41.1013 194 -42.1393 195 -42.8755 196 -42.8232 197 -43.1129 198 -42.5857 199 -42.8239 200 -42.8568 201 -41.6721 202 -42.2109 203 -43.1045 204 -42.2102 205 -42.1780 206 -42.1244 207 -41.6451 208 -42.0816 209 -41.4489 210 -42.2176 211 -41.7040 212 -42.1836 213 -42.5481 214 -42.5165 215 -41.5100 216 -42.5806 217 -42.1188 218 -40.8336 219 -41.7018 220 -42.1308 221 -41.8104 222 -42.1393 223 -43.1129 224 -42.8568 225 -42.2102 226 -42.0816 227 -42.2176 228 -42.1836 229 -39.3078 230 -38.5469 231 -38.8455 232 -38.6756 233 -38.7962 234 -39.3078 235 -39.0709 236 -38.5469 237 -38.8188 238 -38.8455 239 -38.6756 240 -38.7962 241 -38.8429 242 -39.0709 243 -38.8188 244 -38.8429 245 -96.5976 246 -96.3874 247 -97.0560 248 -96.8596 249 -96.6482 250 -96.5976 251 -97.4245 252 -96.3874 253 -96.9888 254 -97.0560 255 -96.8596 256 -96.6482 257 -96.2367 258 -97.4245 259 -96.9888 260 -96.2367 E-fermi : -3.5251 XC(G=0): -4.1986 alpha+bet : -3.4415 Fermi energy: -3.5250558124 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0106 2.00000 2 -32.0106 2.00000 3 -31.7874 2.00000 4 -31.7874 2.00000 5 -31.5746 2.00000 6 -31.5746 2.00000 7 -31.5713 2.00000 8 -31.5713 2.00000 9 -31.5521 2.00000 10 -31.5521 2.00000 11 -31.5195 2.00000 12 -31.5195 2.00000 13 -31.4012 2.00000 14 -31.4012 2.00000 15 -31.2726 2.00000 16 -31.2726 2.00000 17 -27.3466 2.00000 18 -27.3466 2.00000 19 -27.2892 2.00000 20 -27.2892 2.00000 21 -27.1806 2.00000 22 -27.1806 2.00000 23 -27.0853 2.00000 24 -27.0853 2.00000 25 -27.0343 2.00000 26 -27.0343 2.00000 27 -26.9456 2.00000 28 -26.9456 2.00000 29 -26.4206 2.00000 30 -26.4206 2.00000 31 -26.3880 2.00000 32 -26.3880 2.00000 33 -24.1216 2.00000 34 -24.1216 2.00000 35 -24.0162 2.00000 36 -24.0162 2.00000 37 -23.9820 2.00000 38 -23.9820 2.00000 39 -23.6592 2.00000 40 -23.6586 2.00000 41 -23.5690 2.00000 42 -23.5667 2.00000 43 -23.5591 2.00000 44 -23.5563 2.00000 45 -23.5486 2.00000 46 -23.5463 2.00000 47 -23.5388 2.00000 48 -23.5365 2.00000 49 -23.4591 2.00000 50 -23.4589 2.00000 51 -23.4296 2.00000 52 -23.4295 2.00000 53 -23.4067 2.00000 54 -23.4056 2.00000 55 -23.3982 2.00000 56 -23.3980 2.00000 57 -23.3604 2.00000 58 -23.3604 2.00000 59 -23.3355 2.00000 60 -23.3350 2.00000 61 -23.3194 2.00000 62 -23.3192 2.00000 63 -23.2357 2.00000 64 -23.2356 2.00000 65 -23.2295 2.00000 66 -23.2290 2.00000 67 -23.1866 2.00000 68 -23.1866 2.00000 69 -23.1547 2.00000 70 -23.1546 2.00000 71 -23.1155 2.00000 72 -23.1153 2.00000 73 -23.0913 2.00000 74 -23.0913 2.00000 75 -23.0820 2.00000 76 -23.0819 2.00000 77 -23.0615 2.00000 78 -23.0609 2.00000 79 -23.0265 2.00000 80 -23.0264 2.00000 81 -23.0077 2.00000 82 -23.0076 2.00000 83 -22.9661 2.00000 84 -22.9659 2.00000 85 -22.9504 2.00000 86 -22.9501 2.00000 87 -22.9115 2.00000 88 -22.9111 2.00000 89 -22.8992 2.00000 90 -22.8990 2.00000 91 -22.8902 2.00000 92 -22.8899 2.00000 93 -22.8722 2.00000 94 -22.8722 2.00000 95 -22.8616 2.00000 96 -22.8612 2.00000 97 -22.8134 2.00000 98 -22.8134 2.00000 99 -22.7822 2.00000 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6.28645 16.99787 12.31233 0.020159 0.011925 0.001696 0.72394 2.58850 20.64308 0.018262 0.091395 -0.022381 2.45193 8.15326 9.01334 0.026618 0.019978 -0.008733 3.58769 7.19333 8.50376 -0.092316 0.037003 0.010721 0.60991 24.36643 11.51114 0.033506 -0.015637 -0.068668 5.74289 14.25894 13.85483 0.037652 0.014919 -0.009153 0.29167 24.36744 13.02922 -0.003482 0.027326 0.043915 6.28956 12.79054 13.76359 -0.078204 0.057329 0.024141 5.07573 19.15919 18.36077 -0.014184 0.024796 0.030518 -0.00900 21.55891 19.60606 -0.009965 -0.031873 -0.015348 4.76734 20.70526 18.55179 -0.019068 -0.005256 -0.023325 0.18644 19.96476 19.96142 -0.003657 -0.023443 -0.007344 5.94397 19.94901 11.32606 0.036905 0.009121 0.013165 1.78268 5.41692 14.10371 0.001840 -0.006294 -0.004893 5.81642 12.92829 20.32660 0.061791 0.091893 0.031636 0.50749 14.97757 17.77257 -0.058884 -0.097591 -0.016591 6.66989 21.24133 11.86103 0.026805 0.024261 -0.020105 0.96391 4.12074 13.67672 0.007159 0.027094 -0.018386 6.37279 14.19118 21.18048 0.010645 0.002019 -0.077576 -0.29164 14.32483 16.55688 0.004556 0.003045 0.004314 1.61330 20.57188 16.51353 -0.001671 -0.018735 -0.040087 6.07763 4.89973 8.97192 0.030846 -0.006655 -0.035603 1.48379 18.26875 19.65208 0.033463 -0.007501 -0.057817 4.80954 10.31862 18.40441 -0.003092 -0.035328 -0.035761 0.30363 20.77208 17.32404 0.013653 0.031088 0.012275 7.49816 4.63393 8.39298 -0.028181 -0.003345 -0.007353 0.33376 18.06655 20.64154 -0.022309 -0.020403 0.035398 6.27392 9.80336 18.45315 -0.044530 -0.016741 -0.052084 6.67393 23.27169 13.73980 0.013659 0.041112 -0.048383 0.35525 2.28032 11.47380 0.017439 -0.030059 -0.069147 -0.33731 12.05142 15.14104 -0.015810 0.015669 0.062982 5.16413 23.52216 13.47610 -0.026471 -0.008578 -0.009198 1.42573 1.29063 12.14003 -0.028207 0.001125 -0.046381 1.14876 12.54680 14.92587 -0.046682 0.014194 0.020448 0.00546 21.20076 11.80793 -0.004105 -0.039857 0.043879 7.71331 4.34605 13.82410 0.004831 -0.006664 0.021031 -0.46819 13.87791 21.27009 -0.025362 -0.085013 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18.45315 -0.044530 -0.016741 -0.052084 -1.39187 24.78437 15.14104 -0.015810 0.015669 0.062982 0.09420 25.27975 14.92587 -0.046682 0.014194 0.020448 7.55740 1.80209 16.76461 0.031361 0.083037 0.009535 7.19308 0.30614 17.02479 -0.012254 -0.090638 -0.008851 6.08092 4.74245 16.74197 -0.019579 0.005111 0.023279 4.66051 5.35661 17.07048 0.050471 0.000805 0.040725 8.84401 7.96919 9.16045 0.007637 -0.005598 0.000594 4.68546 9.93259 10.31338 0.011025 -0.004195 -0.020643 5.78971 6.67213 14.09442 -0.006730 -0.004473 -0.006065 1.90509 18.97962 11.28948 -0.006840 -0.005375 -0.021179 5.73675 2.70865 18.89814 0.010063 0.009333 -0.003798 7.78945 20.70215 9.16045 0.007637 -0.005598 0.000594 -0.87050 17.43641 16.65331 0.014858 -0.022187 0.005716 3.63090 22.66555 10.31338 0.011025 -0.004195 -0.020643 2.70453 15.67931 15.29483 0.012787 0.003434 -0.002525 4.73515 19.40509 14.09442 -0.006730 -0.004473 -0.006065 2.95965 6.24666 11.28948 -0.006840 -0.005375 -0.021179 4.68219 15.44161 18.89814 0.010063 0.009333 -0.003798 1.74026 12.70838 18.99111 0.004680 -0.001363 -0.005702 0.18406 4.70346 16.65331 0.014858 -0.022187 0.005716 3.75909 2.94635 15.29483 0.012787 0.003434 -0.002525 2.79482 -0.02457 18.99111 0.004680 -0.001363 -0.005702 1.58308 9.68040 10.30043 -0.000090 0.007172 0.009978 7.66450 10.38082 11.12235 -0.001407 0.023186 0.021913 3.06322 6.00913 15.56176 -0.004876 -0.007904 0.006862 4.70956 19.69858 9.70814 -0.004589 -0.009177 -0.000221 2.79869 3.63178 18.31210 -0.016831 -0.057096 -0.011545 0.52852 22.41336 10.30043 -0.000090 0.007172 0.009978 5.90595 16.07217 15.45905 0.019279 0.027149 0.003758 6.60994 23.11378 11.12235 -0.001407 0.023186 0.021913 -0.27181 14.90282 14.53272 0.017137 0.013140 0.017180 2.00866 18.74209 15.56176 -0.004876 -0.007904 0.006862 5.76412 6.96563 9.70814 -0.004589 -0.009177 -0.000221 1.74413 16.36474 18.31210 -0.016831 -0.057096 -0.011545 4.36839 11.68749 20.03397 0.001711 0.016589 0.005587 6.96051 3.33922 15.45905 0.019279 0.027149 0.003758 0.78275 2.16987 14.53272 0.017137 0.013140 0.017180 3.31383 24.42045 20.03397 0.001711 0.016589 0.005587 ----------------------------------------------------------------------------------- total drift: -0.081011 0.127775 -0.182149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.0525142351 eV energy without entropy= -1371.0525142351 energy(sigma->0) = -1371.05251424 d Force = 0.1132058E-01[ 0.593E-02, 0.167E-01] d Energy = 0.1226236E-01-0.942E-03 d Force =-0.3858122E+02[-0.385E+02,-0.387E+02] d Ewald =-0.3858115E+02-0.708E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.8575510E-01 (-0.3507056E+01) number of electron 1119.9999879 magnetization augmentation part 70.0848429 magnetization free energy = -0.135013522746E+04 energy without entropy= -0.135013522746E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7175755E-01 (-0.8011818E-01) number of electron 1119.9999879 magnetization augmentation part 70.0815710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 0.9444 free energy = -0.135020698501E+04 energy without entropy= -0.135020698501E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.3956879E-02 (-0.1837990E-02) number of electron 1119.9999879 magnetization augmentation part 70.0820776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 1.0156 1.7841 free energy = -0.135020302813E+04 energy without entropy= -0.135020302813E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1079799E-02 (-0.1375768E-02) number of electron 1119.9999879 magnetization augmentation part 70.0833825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 2.0930 0.9236 0.9236 free energy = -0.135020194833E+04 energy without entropy= -0.135020194833E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5577438E-04 (-0.2414098E-03) number of electron 1119.9999879 magnetization augmentation part 70.0824273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 2.3971 1.0218 1.0218 0.8480 free energy = -0.135020189255E+04 energy without entropy= -0.135020189255E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3904168E-04 (-0.7818435E-04) number of electron 1119.9999879 magnetization augmentation part 70.0824273 magnetization free energy = -0.135020193160E+04 energy without entropy= -0.135020193160E+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 -43.3865 2 -42.7834 3 -43.3865 4 -42.8209 5 -42.8903 6 -42.8891 7 -42.8486 8 -42.7834 9 -42.5859 10 -42.8209 11 -42.8903 12 -42.9740 13 -42.8891 14 -42.8486 15 -42.5859 16 -42.9740 17 -98.0883 18 -98.9268 19 -98.6810 20 -98.0317 21 -98.0883 22 -98.5896 23 -98.8395 24 -98.9268 25 -98.6810 26 -98.0317 27 -98.8136 28 -98.5896 29 -98.8395 30 -98.6725 31 -98.8136 32 -98.6725 33 -77.6566 34 -77.8914 35 -77.8912 36 -77.2960 37 -78.7465 38 -77.6566 39 -78.1661 40 -78.5053 41 -78.4035 42 -78.4059 43 -77.6543 44 -78.4455 45 -78.3714 46 -77.2849 47 -78.6048 48 -77.9338 49 -77.8725 50 -77.8914 51 -78.2829 52 -78.4268 53 -77.8912 54 -78.2672 55 -78.5925 56 -78.4790 57 -78.2906 58 -77.7249 59 -77.2960 60 -77.9184 61 -78.1686 62 -78.9301 63 -78.6901 64 -78.8313 65 -78.8246 66 -78.6093 67 -78.4090 68 -77.8007 69 -78.7465 70 -79.2776 71 -79.3931 72 -78.6366 73 -78.7444 74 -78.9627 75 -77.7304 76 -78.1661 77 -78.5053 78 -78.2497 79 -78.4035 80 -78.4059 81 -77.6543 82 -78.3237 83 -78.4455 84 -78.3714 85 -77.2849 86 -78.3722 87 -78.6048 88 -77.9338 89 -77.8725 90 -78.4761 91 -78.2829 92 -78.4268 93 -78.3404 94 -78.2672 95 -78.5925 96 -78.3921 97 -78.4790 98 -78.2906 99 -77.7249 100 -78.3154 101 -77.9184 102 -78.1686 103 -78.0001 104 -78.9301 105 -78.8673 106 -78.4460 107 -78.5205 108 -78.6901 109 -78.8313 110 -78.8246 111 -78.6400 112 -78.6093 113 -78.4090 114 -77.8007 115 -78.7292 116 -79.2776 117 -79.3931 118 -79.4291 119 -78.6366 120 -78.7444 121 -78.9627 122 -78.6718 123 -77.7304 124 -78.6466 125 -78.2497 126 -78.3237 127 -78.3722 128 -78.4761 129 -78.3404 130 -78.3921 131 -78.3154 132 -78.0001 133 -78.8673 134 -78.4460 135 -78.5205 136 -78.6400 137 -78.7292 138 -79.4291 139 -78.6718 140 -78.6466 141 -42.4709 142 -42.0396 143 -42.1693 144 -42.5222 145 -41.9693 146 -42.1178 147 -41.3960 148 -41.7608 149 -42.2241 150 -42.9205 151 -41.9503 152 -41.9294 153 -41.5337 154 -42.3130 155 -41.7455 156 -41.0370 157 -42.4709 158 -42.8853 159 -42.7531 160 -42.0396 161 -42.5563 162 -42.7595 163 -41.6635 164 -42.2249 165 -43.1305 166 -42.1772 167 -42.1266 168 -41.6134 169 -41.4413 170 -41.6924 171 -42.1693 172 -42.5359 173 -42.5222 174 -42.4368 175 -41.4889 176 -42.6100 177 -42.1304 178 -40.8585 179 -41.9693 180 -42.1178 181 -41.3960 182 -41.7071 183 -41.7608 184 -42.2241 185 -42.9205 186 -42.1282 187 -41.9503 188 -41.9294 189 -41.5337 190 -41.8044 191 -42.3130 192 -41.7455 193 -41.0370 194 -42.1554 195 -42.8853 196 -42.7531 197 -43.1088 198 -42.5563 199 -42.7595 200 -42.8614 201 -41.6635 202 -42.2249 203 -43.1305 204 -42.1879 205 -42.1772 206 -42.1266 207 -41.6134 208 -42.0784 209 -41.4413 210 -42.2160 211 -41.6924 212 -42.1829 213 -42.5359 214 -42.4368 215 -41.4889 216 -42.6100 217 -42.1304 218 -40.8585 219 -41.7071 220 -42.1282 221 -41.8044 222 -42.1554 223 -43.1088 224 -42.8614 225 -42.1879 226 -42.0784 227 -42.2160 228 -42.1829 229 -39.2951 230 -38.5421 231 -38.8445 232 -38.6738 233 -38.7920 234 -39.2951 235 -39.0719 236 -38.5421 237 -38.8193 238 -38.8445 239 -38.6738 240 -38.7920 241 -38.8566 242 -39.0719 243 -38.8193 244 -38.8566 245 -96.5974 246 -96.3772 247 -97.0547 248 -96.8495 249 -96.6544 250 -96.5974 251 -97.4109 252 -96.3772 253 -96.9815 254 -97.0547 255 -96.8495 256 -96.6544 257 -96.2455 258 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0.627E-01 0.705E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.48880 15.25143 10.09259 0.002818 -0.023422 -0.016436 -0.40064 6.31015 12.72896 -0.002312 -0.005211 -0.034577 2.54336 2.51848 10.09259 0.002818 -0.023422 -0.016436 1.42969 10.13125 15.94734 0.006089 -0.034885 0.008679 6.01511 15.36325 9.87335 -0.046968 -0.089775 -0.051819 8.40384 7.58337 18.87957 0.000091 -0.016064 -0.008891 3.72587 12.78114 12.81292 0.059477 0.023784 -0.031367 -1.45520 19.04310 12.72896 -0.002312 -0.005211 -0.034577 7.97249 13.94906 18.91035 -0.019325 0.071601 -0.016499 0.37513 22.86420 15.94734 0.006089 -0.034885 0.008679 7.06967 2.63029 9.87335 -0.046968 -0.089775 -0.051819 6.12645 10.21287 15.98232 -0.001261 -0.004706 0.057943 7.34928 20.31632 18.87957 0.000091 -0.016064 -0.008891 4.78043 0.04818 12.81292 0.059477 0.023784 -0.031367 9.02705 1.21611 18.91035 -0.019325 0.071601 -0.016499 5.07189 22.94583 15.98232 -0.001261 -0.004706 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0.73532 18.14876 14.10347 -0.000044 -0.004840 0.001309 6.87241 0.19824 20.32740 0.070171 0.104005 0.041530 7.72496 8.50747 11.85921 0.033613 0.073212 -0.026940 -0.08769 16.85451 13.67784 0.009178 0.016830 -0.014423 7.42211 1.47181 21.17379 0.016501 -0.021694 -0.110666 2.66685 7.83761 16.51630 0.005039 -0.008772 -0.045947 5.02549 17.63168 8.96828 0.018875 0.018426 -0.031994 2.53869 5.52680 19.65943 -0.023160 0.078212 0.038046 1.35546 8.03698 17.32224 0.027829 0.052425 0.015893 6.44708 17.36515 8.39189 0.010727 0.028408 -0.019033 1.38088 5.32576 20.64182 0.065078 0.098174 0.012985 8.65054 0.25694 10.51810 -0.216016 0.196209 0.005868 7.72701 10.55235 13.72972 0.067746 0.013597 -0.073983 -0.71715 15.00057 11.46183 0.165884 -0.096250 -0.109851 7.11235 0.32738 10.85433 0.035014 0.017984 -0.032245 6.21434 10.79029 13.47210 0.026853 0.004095 0.039819 0.35663 14.01636 12.13779 -0.057847 0.086048 -0.205805 1.06414 8.47155 11.80724 -0.006810 -0.041814 0.057039 6.66369 17.08081 13.82384 -0.004797 -0.033611 0.060906 0.58514 1.14433 21.26323 -0.050194 -0.146110 0.153092 1.27158 8.36367 13.35377 0.020733 0.026327 0.007657 6.29390 16.99583 12.31086 0.027929 0.022146 0.025993 0.72150 2.59120 20.64522 0.023871 0.009659 -0.061896 2.44526 8.15589 9.01745 0.042967 0.008734 -0.016217 3.57549 7.19056 8.49683 -0.147077 0.054855 0.027273 0.61830 24.36209 11.51253 0.034257 0.008947 -0.048623 5.75243 14.26102 13.84659 0.038896 0.035544 0.009735 0.29193 24.37508 13.02960 0.029054 0.060760 0.001724 6.27429 12.77923 13.79720 -0.151490 0.163661 -0.055904 5.07745 19.15855 18.35335 -0.023868 0.063326 0.046575 -0.00960 21.56517 19.61077 -0.017419 -0.046462 -0.023561 4.76987 20.70713 18.55543 -0.047021 -0.008464 -0.046127 0.18529 19.96837 19.95550 -0.011449 -0.034393 -0.004351 5.94355 19.94815 11.32398 0.091280 0.033709 0.061122 1.78988 5.41580 14.10347 -0.000044 -0.004840 0.001309 5.81785 12.93120 20.32740 0.070171 0.104005 0.041530 0.50990 14.97547 17.77297 -0.057726 -0.089455 -0.014218 6.67040 21.24042 11.85921 0.033613 0.073212 -0.026940 0.96687 4.12155 13.67784 0.009178 0.016830 -0.014423 6.36755 14.20477 21.17379 0.016501 -0.021694 -0.110666 -0.28654 14.32619 16.55465 -0.007704 0.005439 -0.008039 1.61229 20.57056 16.51630 0.005039 -0.008772 -0.045947 6.08005 4.89872 8.96828 0.018875 0.018426 -0.031994 1.48413 18.25976 19.65943 -0.023160 0.078212 0.038046 4.81037 10.32277 18.40253 -0.005423 -0.045872 -0.042506 0.30090 20.76993 17.32224 0.027829 0.052425 0.015893 7.50164 4.63220 8.39189 0.010727 0.028408 -0.019033 0.32632 18.05871 20.64182 0.065078 0.098174 0.012985 6.27132 9.80475 18.45327 -0.020155 -0.011028 -0.057376 6.67245 23.28530 13.72972 0.067746 0.013597 -0.073983 0.33741 2.26761 11.46183 0.165884 -0.096250 -0.109851 -0.34043 12.04457 15.15444 -0.010196 0.027352 0.059562 5.15979 23.52324 13.47210 0.026853 0.004095 0.039819 1.41119 1.28341 12.13779 -0.057847 0.086048 -0.205805 1.14083 12.55534 14.92998 -0.041820 0.025991 0.025694 0.00958 21.20450 11.80724 -0.006810 -0.041814 0.057039 7.71825 4.34786 13.82384 -0.004797 -0.033611 0.060906 -0.46942 13.87728 21.26323 -0.050194 -0.146110 0.153092 6.50153 14.54199 16.76439 0.034892 0.071013 0.014418 0.21702 21.09663 13.35377 0.020733 0.026327 0.007657 7.34846 4.26287 12.31086 0.027929 0.022146 0.025993 -0.33306 15.32416 20.64522 0.023871 0.009659 -0.061896 6.14105 13.04328 17.02535 -0.018864 -0.087256 -0.027020 1.39071 20.88884 9.01745 0.042967 0.008734 -0.016217 5.02391 17.48005 16.74205 -0.005932 -0.012045 0.008339 2.52093 19.92351 8.49683 -0.147077 0.054855 0.027273 3.60142 18.08514 17.07679 0.041060 0.010980 0.032152 6.80699 1.52807 13.84659 0.038896 0.035544 0.009735 7.32885 0.04628 13.79720 -0.151490 0.163661 -0.055904 6.13201 6.42560 18.35335 -0.023868 0.063326 0.046575 1.04496 8.83221 19.61077 -0.017419 -0.046462 -0.023561 5.82443 7.97417 18.55543 -0.047021 -0.008464 -0.046127 1.23985 7.23541 19.95550 -0.011449 -0.034393 -0.004351 1.56446 2.24252 17.77297 -0.057726 -0.089455 -0.014218 0.76802 1.59323 16.55465 -0.007704 0.005439 -0.008039 3.75581 23.05573 18.40253 -0.005423 -0.045872 -0.042506 5.21676 22.53771 18.45327 -0.020155 -0.011028 -0.057376 -1.39499 24.77753 15.15444 -0.010196 0.027352 0.059562 0.08628 25.28830 14.92998 -0.041820 0.025991 0.025694 7.55609 1.80904 16.76439 0.034892 0.071013 0.014418 7.19561 0.31032 17.02535 -0.018864 -0.087256 -0.027020 6.07846 4.74709 16.74205 -0.005932 -0.012045 0.008339 4.65598 5.35219 17.07679 0.041060 0.010980 0.032152 8.84493 7.96459 9.16185 0.010682 -0.013898 -0.000957 4.68420 9.93278 10.31345 0.020292 -0.007954 -0.013545 5.79318 6.67159 14.09271 -0.009864 -0.004462 -0.006176 1.90967 18.98037 11.29336 -0.011463 -0.009010 -0.030320 5.73335 2.70506 18.90015 0.020898 0.012908 -0.010277 7.79037 20.69754 9.16185 0.010682 -0.013898 -0.000957 -0.86397 17.44286 16.65791 0.005620 -0.036346 -0.000212 3.62964 22.66573 10.31345 0.020292 -0.007954 -0.013545 2.70648 15.67769 15.29476 0.017652 0.001974 -0.001239 4.73862 19.40454 14.09271 -0.009864 -0.004462 -0.006176 2.96422 6.24741 11.29336 -0.011463 -0.009010 -0.030320 4.67879 15.43802 18.90015 0.020898 0.012908 -0.010277 1.74000 12.70540 18.99140 0.013335 0.004396 -0.003569 0.19059 4.70990 16.65791 0.005620 -0.036346 -0.000212 3.76103 2.94474 15.29476 0.017652 0.001974 -0.001239 2.79455 -0.02756 18.99140 0.013335 0.004396 -0.003569 1.58262 9.68611 10.30050 0.000735 0.006543 0.011929 7.66462 10.37721 11.12207 -0.001977 0.034564 0.019400 3.06866 6.00862 15.56276 -0.010748 -0.007066 0.005622 4.70786 19.69899 9.70364 -0.001360 -0.008540 0.011322 2.80106 3.63088 18.31387 -0.019815 -0.055277 -0.009735 0.52807 22.41907 10.30050 0.000735 0.006543 0.011929 5.90936 16.07942 15.46404 0.016911 0.035512 -0.003715 6.61006 23.11017 11.12207 -0.001977 0.034564 0.019400 -0.27264 14.90555 14.53156 0.025080 0.012550 0.015597 2.01410 18.74157 15.56276 -0.010748 -0.007066 0.005622 5.76242 6.96604 9.70364 -0.001360 -0.008540 0.011322 1.74650 16.36384 18.31387 -0.019815 -0.055277 -0.009735 4.37169 11.68551 20.03216 0.000047 0.024888 0.010027 6.96392 3.34647 15.46404 0.016911 0.035512 -0.003715 0.78191 2.17259 14.53156 0.025080 0.012550 0.015597 3.31713 24.41846 20.03216 0.000047 0.024888 0.010027 ----------------------------------------------------------------------------------- total drift: -0.176018 0.164758 -0.298834 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.0372642182 eV energy without entropy= -1371.0372642182 energy(sigma->0) = -1371.03726422 d Force =-0.1596290E-01[-0.438E-01, 0.119E-01] d Energy =-0.1525002E-01-0.713E-03 d Force =-0.7651659E+02[-0.761E+02,-0.769E+02] d Ewald =-0.7651577E+02-0.820E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2109603E-01 (-0.2170425E+01) number of electron 1119.9999864 magnetization augmentation part 70.0826624 magnetization free energy = -0.135018079653E+04 energy without entropy= -0.135018079653E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4377313E-01 (-0.4891719E-01) number of electron 1119.9999864 magnetization augmentation part 70.0909725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9074 0.9074 free energy = -0.135022456965E+04 energy without entropy= -0.135022456965E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.2405949E-02 (-0.1159304E-02) number of electron 1119.9999864 magnetization augmentation part 70.0846067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 1.0266 1.7632 free energy = -0.135022216371E+04 energy without entropy= -0.135022216371E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6469788E-03 (-0.9040999E-03) number of electron 1119.9999864 magnetization augmentation part 70.0804696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3149 2.1111 0.9167 0.9167 free energy = -0.135022151673E+04 energy without entropy= -0.135022151673E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2377732E-04 (-0.1608808E-03) number of electron 1119.9999864 magnetization augmentation part 70.0818417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 2.4271 0.9947 0.9947 0.8566 free energy = -0.135022149295E+04 energy without entropy= -0.135022149295E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1966675E-04 (-0.5331199E-04) number of electron 1119.9999864 magnetization augmentation part 70.0818417 magnetization free energy = -0.135022151262E+04 energy without entropy= -0.135022151262E+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 -43.3808 2 -42.7826 3 -43.3808 4 -42.8221 5 -42.9041 6 -42.8792 7 -42.8656 8 -42.7826 9 -42.5927 10 -42.8221 11 -42.9041 12 -42.9705 13 -42.8792 14 -42.8656 15 -42.5927 16 -42.9705 17 -98.0966 18 -98.9301 19 -98.6873 20 -98.0208 21 -98.0966 22 -98.5928 23 -98.8468 24 -98.9301 25 -98.6873 26 -98.0208 27 -98.8053 28 -98.5928 29 -98.8468 30 -98.6737 31 -98.8053 32 -98.6737 33 -77.6789 34 -77.9145 35 -77.9043 36 -77.2573 37 -78.7603 38 -77.6789 39 -78.1660 40 -78.5151 41 -78.4205 42 -78.3800 43 -77.6317 44 -78.4496 45 -78.3681 46 -77.2790 47 -78.6020 48 -77.9708 49 -77.8617 50 -77.9145 51 -78.2849 52 -78.4303 53 -77.9043 54 -78.2740 55 -78.5994 56 -78.4739 57 -78.2902 58 -77.7375 59 -77.2573 60 -77.9166 61 -78.1676 62 -78.9346 63 -78.6945 64 -78.8357 65 -78.8242 66 -78.6121 67 -78.4115 68 -77.8241 69 -78.7603 70 -79.2762 71 -79.4068 72 -78.6379 73 -78.7371 74 -78.9672 75 -77.7305 76 -78.1660 77 -78.5151 78 -78.2425 79 -78.4205 80 -78.3800 81 -77.6317 82 -78.3262 83 -78.4496 84 -78.3681 85 -77.2790 86 -78.3609 87 -78.6020 88 -77.9708 89 -77.8617 90 -78.4650 91 -78.2849 92 -78.4303 93 -78.3588 94 -78.2740 95 -78.5994 96 -78.3844 97 -78.4739 98 -78.2902 99 -77.7375 100 -78.3039 101 -77.9166 102 -78.1676 103 -77.9954 104 -78.9346 105 -78.8895 106 -78.4488 107 -78.4964 108 -78.6945 109 -78.8357 110 -78.8242 111 -78.6431 112 -78.6121 113 -78.4115 114 -77.8241 115 -78.7313 116 -79.2762 117 -79.4068 118 -79.4287 119 -78.6379 120 -78.7371 121 -78.9672 122 -78.6840 123 -77.7305 124 -78.6463 125 -78.2425 126 -78.3262 127 -78.3609 128 -78.4650 129 -78.3588 130 -78.3844 131 -78.3039 132 -77.9954 133 -78.8895 134 -78.4488 135 -78.4964 136 -78.6431 137 -78.7313 138 -79.4287 139 -78.6840 140 -78.6463 141 -42.5242 142 -42.0846 143 -42.1863 144 -42.5332 145 -41.9878 146 -42.1201 147 -41.3918 148 -41.7570 149 -42.2290 150 -42.9292 151 -41.9520 152 -41.9229 153 -41.5798 154 -42.3175 155 -41.7471 156 -41.0905 157 -42.5242 158 -42.8735 159 -42.8036 160 -42.0846 161 -42.5764 162 -42.8035 163 -41.6686 164 -42.2110 165 -43.1100 166 -42.1758 167 -42.1210 168 -41.6394 169 -41.4480 170 -41.6976 171 -42.1863 172 -42.5377 173 -42.5332 174 -42.4954 175 -41.5071 176 -42.5965 177 -42.1234 178 -40.8442 179 -41.9878 180 -42.1201 181 -41.3918 182 -41.7033 183 -41.7570 184 -42.2290 185 -42.9292 186 -42.1303 187 -41.9520 188 -41.9229 189 -41.5798 190 -41.8119 191 -42.3175 192 -41.7471 193 -41.0905 194 -42.1454 195 -42.8735 196 -42.8036 197 -43.1117 198 -42.5764 199 -42.8035 200 -42.8568 201 -41.6686 202 -42.2110 203 -43.1100 204 -42.2051 205 -42.1758 206 -42.1210 207 -41.6394 208 -42.0786 209 -41.4480 210 -42.2146 211 -41.6976 212 -42.1824 213 -42.5377 214 -42.4954 215 -41.5071 216 -42.5965 217 -42.1234 218 -40.8442 219 -41.7033 220 -42.1303 221 -41.8119 222 -42.1454 223 -43.1117 224 -42.8568 225 -42.2051 226 -42.0786 227 -42.2146 228 -42.1824 229 -39.3003 230 -38.5428 231 -38.8430 232 -38.6731 233 -38.7944 234 -39.3003 235 -39.0712 236 -38.5428 237 -38.8173 238 -38.8430 239 -38.6731 240 -38.7944 241 -38.8496 242 -39.0712 243 -38.8173 244 -38.8496 245 -96.5950 246 -96.3800 247 -97.0546 248 -96.8538 249 -96.6496 250 -96.5950 251 -97.4191 252 -96.3800 253 -96.9847 254 -97.0546 255 -96.8538 256 -96.6496 257 -96.2413 258 -97.4191 259 -96.9847 260 -96.2413 E-fermi : -3.5247 XC(G=0): -4.2049 alpha+bet : -3.4415 Fermi energy: -3.5246879834 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0031 2.00000 2 -32.0031 2.00000 3 -31.7878 2.00000 4 -31.7878 2.00000 5 -31.5780 2.00000 6 -31.5780 2.00000 7 -31.5722 2.00000 8 -31.5722 2.00000 9 -31.5505 2.00000 10 -31.5505 2.00000 11 -31.5177 2.00000 12 -31.5177 2.00000 13 -31.3987 2.00000 14 -31.3987 2.00000 15 -31.2686 2.00000 16 -31.2686 2.00000 17 -27.3471 2.00000 18 -27.3471 2.00000 19 -27.2868 2.00000 20 -27.2868 2.00000 21 -27.1876 2.00000 22 -27.1876 2.00000 23 -27.0857 2.00000 24 -27.0857 2.00000 25 -27.0329 2.00000 26 -27.0329 2.00000 27 -26.9436 2.00000 28 -26.9436 2.00000 29 -26.4193 2.00000 30 -26.4193 2.00000 31 -26.3870 2.00000 32 -26.3869 2.00000 33 -24.1193 2.00000 34 -24.1193 2.00000 35 -23.9994 2.00000 36 -23.9994 2.00000 37 -23.9770 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13.06156 10.85478 -0.022072 -0.042351 -0.001578 1.66626 11.63255 11.51144 0.033796 -0.009940 -0.063405 1.34628 11.63611 13.02930 0.003225 0.034442 0.035089 6.99844 7.21587 11.32561 0.048484 0.014179 0.023555 0.72966 18.14964 14.10366 0.001200 -0.006579 -0.003566 6.87128 0.19595 20.32677 0.064349 0.095271 0.034158 7.72456 8.50818 11.86064 0.028168 0.035197 -0.021693 -0.09002 16.85387 13.67696 0.007538 0.024001 -0.017299 7.42623 1.46112 21.17905 0.011457 -0.002236 -0.084514 2.66764 7.83865 16.51412 0.000024 -0.017486 -0.041622 5.02359 17.63247 8.97115 0.028029 -0.001734 -0.034461 2.53842 5.53388 19.65365 0.022123 0.009211 -0.037938 1.35761 8.03867 17.32366 0.016649 0.034885 0.012438 6.44434 17.36652 8.39275 -0.020759 0.002782 -0.009396 1.38673 5.33192 20.64160 -0.004154 0.003617 0.030807 8.64669 0.25558 10.52269 -0.075169 0.075654 -0.004486 7.72817 10.54164 13.73765 0.025792 0.035084 -0.054752 -0.70311 15.01057 11.47124 0.048957 -0.045912 -0.078482 7.11124 0.32861 10.85478 -0.022072 -0.042351 -0.001578 6.21777 10.78943 13.47525 -0.014661 -0.006094 0.001517 0.36807 14.02205 12.13955 -0.035170 0.018209 -0.080397 1.06090 8.46860 11.80778 -0.004915 -0.040404 0.047020 6.65981 17.07939 13.82404 0.002789 -0.012791 0.029581 0.58611 1.14482 21.26863 -0.030976 -0.097829 0.074206 1.27412 8.36314 13.35252 0.015603 0.017008 0.008166 6.28804 16.99744 12.31202 0.021540 0.013279 0.006601 0.72342 2.58908 20.64354 0.019298 0.073457 -0.030514 2.45051 8.15382 9.01422 0.030064 0.015198 -0.010359 3.58509 7.19274 8.50228 -0.102869 0.039709 0.013941 0.61170 24.36550 11.51144 0.033796 -0.009940 -0.063405 5.74492 14.25939 13.85308 0.037778 0.019995 -0.004598 0.29173 24.36907 13.02930 0.003225 0.034442 0.035089 6.28631 12.78813 13.77076 -0.092056 0.076455 0.010462 5.07610 19.15906 18.35919 -0.016797 0.031341 0.033126 -0.00913 21.56024 19.60706 -0.010639 -0.034102 -0.017145 4.76788 20.70566 18.55257 -0.025537 -0.006047 -0.028402 0.18620 19.96553 19.96016 -0.003538 -0.028685 -0.006180 5.94388 19.94882 11.32561 0.048484 0.014179 0.023555 1.78421 5.41668 14.10366 0.001200 -0.006579 -0.003566 5.81672 12.92891 20.32677 0.064349 0.095271 0.034158 0.50801 14.97712 17.77266 -0.058747 -0.096084 -0.015908 6.67000 21.24114 11.86064 0.028168 0.035197 -0.021693 0.96454 4.12091 13.67696 0.007538 0.024001 -0.017299 6.37167 14.19408 21.17905 0.011457 -0.002236 -0.084514 -0.29055 14.32512 16.55641 0.001597 0.003588 0.000859 1.61308 20.57160 16.51412 0.000024 -0.017486 -0.041622 6.07815 4.89952 8.97115 0.028029 -0.001734 -0.034461 1.48386 18.26683 19.65365 0.022123 0.009211 -0.037938 4.80972 10.31951 18.40401 -0.003526 -0.037984 -0.037629 0.30305 20.77162 17.32366 0.016649 0.034885 0.012438 7.49890 4.63356 8.39275 -0.020759 0.002782 -0.009396 0.33218 18.06488 20.64160 -0.004154 0.003617 0.030807 6.27337 9.80365 18.45317 -0.040465 -0.015755 -0.053437 6.67361 23.27459 13.73765 0.025792 0.035084 -0.054752 0.35145 2.27761 11.47124 0.048957 -0.045912 -0.078482 -0.33797 12.04996 15.14389 -0.015643 0.018306 0.062172 5.16321 23.52239 13.47525 -0.014661 -0.006094 0.001517 1.42263 1.28909 12.13955 -0.035170 0.018209 -0.080397 1.14707 12.54862 14.92675 -0.045583 0.017047 0.021549 0.00634 21.20156 11.80778 -0.004915 -0.040404 0.047020 7.71436 4.34643 13.82404 0.002789 -0.012791 0.029581 -0.46845 13.87777 21.26863 -0.030976 -0.097829 0.074206 6.50256 14.53653 16.76456 0.031815 0.080720 0.010556 0.21956 21.09609 13.35252 0.015603 0.017008 0.008166 7.34259 4.26448 12.31202 0.021540 0.013279 0.006601 -0.33114 15.32203 20.64354 0.019298 0.073457 -0.030514 6.13906 13.03999 17.02491 -0.014140 -0.090150 -0.012914 1.39595 20.88677 9.01422 0.030064 0.015198 -0.010359 5.02584 17.47640 16.74198 -0.016479 0.000773 0.020034 2.53053 19.92570 8.50228 -0.102869 0.039709 0.013941 3.60498 18.08863 17.07183 0.048778 0.002759 0.039398 6.79948 1.52643 13.85308 0.037778 0.019995 -0.004598 7.34086 0.05517 13.77076 -0.092056 0.076455 0.010462 6.13066 6.42610 18.35919 -0.016797 0.031341 0.033126 1.04543 8.82729 19.60706 -0.010639 -0.034102 -0.017145 5.82244 7.97270 18.55257 -0.025537 -0.006047 -0.028402 1.24076 7.23258 19.96016 -0.003538 -0.028685 -0.006180 1.56256 2.24417 17.77266 -0.058747 -0.096084 -0.015908 0.76400 1.59216 16.55641 0.001597 0.003588 0.000859 3.75516 23.05246 18.40401 -0.003526 -0.037984 -0.037629 5.21881 22.53661 18.45317 -0.040465 -0.015755 -0.053437 -1.39253 24.78291 15.14389 -0.015643 0.018306 0.062172 0.09251 25.28157 14.92675 -0.045583 0.017047 0.021549 7.55712 1.80357 16.76456 0.031815 0.080720 0.010556 7.19362 0.30703 17.02491 -0.014140 -0.090150 -0.012914 6.08040 4.74344 16.74198 -0.016479 0.000773 0.020034 4.65954 5.35567 17.07183 0.048778 0.002759 0.039398 8.84421 7.96821 9.16075 0.007204 -0.007261 0.002065 4.68519 9.93263 10.31339 0.012930 -0.005416 -0.018706 5.79045 6.67201 14.09406 -0.007264 -0.004790 -0.005161 1.90607 18.97978 11.29031 -0.006288 -0.007690 -0.022141 5.73602 2.70789 18.89857 0.012418 0.010173 -0.004237 7.78965 20.70117 9.16075 0.007204 -0.007261 0.002065 -0.86911 17.43779 16.65429 0.013357 -0.026898 0.004071 3.63063 22.66559 10.31339 0.012930 -0.005416 -0.018706 2.70495 15.67896 15.29482 0.013917 0.002500 -0.003246 4.73589 19.40497 14.09406 -0.007264 -0.004790 -0.005161 2.96063 6.24682 11.29031 -0.006288 -0.007690 -0.022141 4.68147 15.44084 18.89857 0.012418 0.010173 -0.004237 1.74020 12.70775 18.99117 0.006665 -0.001951 -0.005580 0.18545 4.70483 16.65429 0.013357 -0.026898 0.004071 3.75951 2.94601 15.29482 0.013917 0.002500 -0.003246 2.79476 -0.02521 18.99117 0.006665 -0.001951 -0.005580 1.58298 9.68162 10.30044 0.000784 0.005970 0.010083 7.66452 10.38005 11.12229 -0.001638 0.024062 0.021913 3.06438 6.00902 15.56197 -0.006505 -0.007957 0.007535 4.70920 19.69867 9.70718 -0.005084 -0.009088 0.002558 2.79920 3.63159 18.31248 -0.018067 -0.057088 -0.010635 0.52842 22.41457 10.30044 0.000784 0.005970 0.010083 5.90668 16.07372 15.46012 0.018519 0.029511 0.003123 6.60996 23.11301 11.12229 -0.001638 0.024062 0.021913 -0.27199 14.90340 14.53247 0.019171 0.013002 0.018421 2.00982 18.74198 15.56197 -0.006505 -0.007957 0.007535 5.76376 6.96572 9.70718 -0.005084 -0.009088 0.002558 1.74464 16.36455 18.31248 -0.018067 -0.057088 -0.010635 4.36909 11.68707 20.03358 0.000264 0.017150 0.007211 6.96124 3.34076 15.46012 0.018519 0.029511 0.003123 0.78257 2.17045 14.53247 0.019171 0.013002 0.018421 3.31454 24.42002 20.03358 0.000264 0.017150 0.007211 ----------------------------------------------------------------------------------- total drift: -0.063411 0.218905 -0.289288 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.0538714181 eV energy without entropy= -1371.0538714181 energy(sigma->0) = -1371.05387142 d Force = 0.1660570E-01[-0.124E-02, 0.345E-01] d Energy = 0.1660720E-01-0.150E-05 d Force = 0.6013809E+02[ 0.604E+02, 0.599E+02] d Ewald = 0.6013768E+02 0.413E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6053419E-02 (-0.1648515E+00) number of electron 1119.9999874 magnetization augmentation part 70.0834694 magnetization free energy = -0.135022754637E+04 energy without entropy= -0.135022754637E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3458582E-02 (-0.3853997E-02) number of electron 1119.9999874 magnetization augmentation part 70.0836002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0050 1.0050 free energy = -0.135023100495E+04 energy without entropy= -0.135023100495E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2560004E-03 (-0.8788084E-04) number of electron 1119.9999874 magnetization augmentation part 70.0832910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4196 1.0721 1.7672 free energy = -0.135023074895E+04 energy without entropy= -0.135023074895E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.4931321E-04 (-0.5510088E-04) number of electron 1119.9999874 magnetization augmentation part 70.0832910 magnetization free energy = -0.135023069964E+04 energy without entropy= -0.135023069964E+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 -43.3864 2 -42.7818 3 -43.3864 4 -42.8235 5 -42.9101 6 -42.8765 7 -42.8674 8 -42.7818 9 -42.5944 10 -42.8235 11 -42.9101 12 -42.9723 13 -42.8765 14 -42.8674 15 -42.5944 16 -42.9723 17 -98.0968 18 -98.9284 19 -98.6896 20 -98.0237 21 -98.0968 22 -98.5951 23 -98.8505 24 -98.9284 25 -98.6896 26 -98.0237 27 -98.8071 28 -98.5951 29 -98.8505 30 -98.6750 31 -98.8071 32 -98.6750 33 -77.6956 34 -77.9099 35 -77.9141 36 -77.2472 37 -78.7624 38 -77.6956 39 -78.1656 40 -78.5175 41 -78.4292 42 -78.3810 43 -77.6270 44 -78.4482 45 -78.3703 46 -77.2904 47 -78.5933 48 -77.9749 49 -77.8639 50 -77.9099 51 -78.2895 52 -78.4397 53 -77.9141 54 -78.2760 55 -78.6032 56 -78.4690 57 -78.2921 58 -77.7350 59 -77.2472 60 -77.9156 61 -78.1639 62 -78.9341 63 -78.6941 64 -78.8344 65 -78.8296 66 -78.6101 67 -78.4156 68 -77.8152 69 -78.7624 70 -79.2756 71 -79.4065 72 -78.6407 73 -78.7360 74 -78.9611 75 -77.7318 76 -78.1656 77 -78.5175 78 -78.2410 79 -78.4292 80 -78.3810 81 -77.6270 82 -78.3297 83 -78.4482 84 -78.3703 85 -77.2904 86 -78.3607 87 -78.5933 88 -77.9749 89 -77.8639 90 -78.4617 91 -78.2895 92 -78.4397 93 -78.3633 94 -78.2760 95 -78.6032 96 -78.3904 97 -78.4690 98 -78.2921 99 -77.7350 100 -78.3079 101 -77.9156 102 -78.1639 103 -77.9882 104 -78.9341 105 -78.8917 106 -78.4479 107 -78.4961 108 -78.6941 109 -78.8344 110 -78.8296 111 -78.6458 112 -78.6101 113 -78.4156 114 -77.8152 115 -78.7332 116 -79.2756 117 -79.4065 118 -79.4312 119 -78.6407 120 -78.7360 121 -78.9611 122 -78.6813 123 -77.7318 124 -78.6455 125 -78.2410 126 -78.3297 127 -78.3607 128 -78.4617 129 -78.3633 130 -78.3904 131 -78.3079 132 -77.9882 133 -78.8917 134 -78.4479 135 -78.4961 136 -78.6458 137 -78.7332 138 -79.4312 139 -78.6813 140 -78.6455 141 -42.5412 142 -42.0632 143 -42.1755 144 -42.5368 145 -41.9956 146 -42.1197 147 -41.4137 148 -41.7494 149 -42.2314 150 -42.9419 151 -41.9463 152 -41.9301 153 -41.5574 154 -42.3163 155 -41.7565 156 -41.0663 157 -42.5412 158 -42.8665 159 -42.8080 160 -42.0632 161 -42.5745 162 -42.8185 163 -41.6789 164 -42.2070 165 -43.0955 166 -42.1765 167 -42.1248 168 -41.6200 169 -41.4453 170 -41.7092 171 -42.1755 172 -42.5329 173 -42.5368 174 -42.5097 175 -41.5078 176 -42.6018 177 -42.1199 178 -40.8426 179 -41.9956 180 -42.1197 181 -41.4137 182 -41.7300 183 -41.7494 184 -42.2314 185 -42.9419 186 -42.1315 187 -41.9463 188 -41.9301 189 -41.5574 190 -41.8151 191 -42.3163 192 -41.7565 193 -41.0663 194 -42.1629 195 -42.8665 196 -42.8080 197 -43.1105 198 -42.5745 199 -42.8185 200 -42.8584 201 -41.6789 202 -42.2070 203 -43.0955 204 -42.2008 205 -42.1765 206 -42.1248 207 -41.6200 208 -42.0734 209 -41.4453 210 -42.2205 211 -41.7092 212 -42.1907 213 -42.5329 214 -42.5097 215 -41.5078 216 -42.6018 217 -42.1199 218 -40.8426 219 -41.7300 220 -42.1315 221 -41.8151 222 -42.1629 223 -43.1105 224 -42.8584 225 -42.2008 226 -42.0734 227 -42.2205 228 -42.1907 229 -39.3017 230 -38.5417 231 -38.8407 232 -38.6729 233 -38.7937 234 -39.3017 235 -39.0685 236 -38.5417 237 -38.8168 238 -38.8407 239 -38.6729 240 -38.7937 241 -38.8473 242 -39.0685 243 -38.8168 244 -38.8473 245 -96.5948 246 -96.3820 247 -97.0526 248 -96.8514 249 -96.6446 250 -96.5948 251 -97.4175 252 -96.3820 253 -96.9829 254 -97.0526 255 -96.8514 256 -96.6446 257 -96.2361 258 -97.4175 259 -96.9829 260 -96.2361 E-fermi : -3.5254 XC(G=0): -4.1999 alpha+bet : -3.4415 Fermi energy: -3.5254188023 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0045 2.00000 2 -32.0045 2.00000 3 -31.7850 2.00000 4 -31.7850 2.00000 5 -31.5758 2.00000 6 -31.5758 2.00000 7 -31.5700 2.00000 8 -31.5700 2.00000 9 -31.5500 2.00000 10 -31.5500 2.00000 11 -31.5171 2.00000 12 -31.5171 2.00000 13 -31.3984 2.00000 14 -31.3984 2.00000 15 -31.2675 2.00000 16 -31.2675 2.00000 17 -27.3449 2.00000 18 -27.3449 2.00000 19 -27.2856 2.00000 20 -27.2856 2.00000 21 -27.1865 2.00000 22 -27.1865 2.00000 23 -27.0831 2.00000 24 -27.0831 2.00000 25 -27.0342 2.00000 26 -27.0342 2.00000 27 -26.9415 2.00000 28 -26.9415 2.00000 29 -26.4275 2.00000 30 -26.4275 2.00000 31 -26.3858 2.00000 32 -26.3858 2.00000 33 -24.1198 2.00000 34 -24.1198 2.00000 35 -24.0050 2.00000 36 -24.0050 2.00000 37 -23.9752 2.00000 38 -23.9752 2.00000 39 -23.6490 2.00000 40 -23.6482 2.00000 41 -23.5603 2.00000 42 -23.5568 2.00000 43 -23.5560 2.00000 44 -23.5533 2.00000 45 -23.5505 2.00000 46 -23.5476 2.00000 47 -23.5287 2.00000 48 -23.5273 2.00000 49 -23.4530 2.00000 50 -23.4528 2.00000 51 -23.4247 2.00000 52 -23.4247 2.00000 53 -23.3972 2.00000 54 -23.3958 2.00000 55 -23.3881 2.00000 56 -23.3877 2.00000 57 -23.3659 2.00000 58 -23.3659 2.00000 59 -23.3469 2.00000 60 -23.3464 2.00000 61 -23.3170 2.00000 62 -23.3168 2.00000 63 -23.2447 2.00000 64 -23.2447 2.00000 65 -23.2274 2.00000 66 -23.2270 2.00000 67 -23.1868 2.00000 68 -23.1868 2.00000 69 -23.1553 2.00000 70 -23.1553 2.00000 71 -23.1182 2.00000 72 -23.1181 2.00000 73 -23.0922 2.00000 74 -23.0921 2.00000 75 -23.0782 2.00000 76 -23.0782 2.00000 77 -23.0571 2.00000 78 -23.0566 2.00000 79 -23.0239 2.00000 80 -23.0239 2.00000 81 -23.0034 2.00000 82 -23.0032 2.00000 83 -22.9701 2.00000 84 -22.9698 2.00000 85 -22.9583 2.00000 86 -22.9581 2.00000 87 -22.9147 2.00000 88 -22.9144 2.00000 89 -22.8993 2.00000 90 -22.8992 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6.21678 10.78959 13.47447 -0.012566 -0.005145 0.003419 0.36489 14.02079 12.13838 -0.028029 -0.004392 -0.036596 1.06166 8.46897 11.80807 -0.000776 -0.021986 0.026319 6.66080 17.07963 13.82426 0.003253 -0.008452 0.019759 0.58558 1.14381 21.26795 -0.018629 -0.075221 0.039445 1.27363 8.36342 13.35291 0.015603 0.015218 0.000462 6.28970 16.99715 12.31179 0.018524 0.009847 0.003946 0.72311 2.59028 20.64368 0.019525 0.043260 -0.036816 2.44947 8.15447 9.01493 0.030296 0.007892 -0.012916 3.58175 7.19256 8.50104 -0.072680 0.036761 0.008154 0.61366 24.36456 11.51114 0.033369 0.004072 -0.034149 5.74715 14.25998 13.85141 0.034326 -0.010340 -0.022782 0.29181 24.37089 13.02969 0.000666 0.027589 0.034820 6.28246 12.78659 13.77748 -0.048618 0.034614 0.033588 5.07628 19.15921 18.35802 -0.021048 0.023701 0.028748 -0.00934 21.56117 19.60784 0.004288 -0.012065 -0.020510 4.76815 20.70597 18.55303 -0.018550 -0.018410 -0.026271 0.18594 19.96598 19.95894 -0.001072 -0.029012 -0.004483 5.94424 19.94879 11.32542 0.033059 0.006348 0.007571 1.78565 5.41640 14.10358 0.003863 -0.005388 0.000781 5.81759 12.93035 20.32723 0.030607 0.058936 0.037387 0.50795 14.97584 17.77259 -0.012327 -0.035963 -0.002501 6.67036 21.24128 11.86009 0.025550 0.014957 -0.019258 0.96519 4.12129 13.67703 0.006094 0.010218 -0.013399 6.37075 14.19674 21.17696 0.004245 0.013120 -0.052407 -0.28953 14.32542 16.55598 0.003781 0.007973 -0.000285 1.61288 20.57118 16.51428 -0.006649 -0.007278 -0.034839 6.07888 4.89930 8.97012 0.020743 0.007961 -0.030179 1.48413 18.26514 19.65475 -0.003346 0.040662 0.002096 4.80985 10.31998 18.40330 -0.010158 -0.031142 -0.028903 0.30266 20.77152 17.32341 0.008353 0.030328 0.017888 7.49940 4.63325 8.39245 0.000999 0.014598 -0.015187 0.33067 18.06337 20.64193 0.025028 0.040179 0.020305 6.27249 9.80379 18.45271 0.006917 -0.008272 -0.021743 6.67355 23.27759 13.73516 0.003653 0.044346 -0.042660 0.34837 2.27469 11.46817 0.028443 -0.031985 -0.067514 -0.33873 12.04878 15.14710 -0.009802 0.016748 0.059515 5.16222 23.52255 13.47447 -0.012566 -0.005145 0.003419 1.41944 1.28784 12.13838 -0.028029 -0.004392 -0.036596 1.14509 12.55046 14.92775 -0.046486 0.013193 0.022331 0.00711 21.20193 11.80807 -0.000776 -0.021986 0.026319 7.71536 4.34667 13.82426 0.003253 -0.008452 0.019759 -0.46898 13.87676 21.26795 -0.018629 -0.075221 0.039445 6.50259 14.53863 16.76462 0.027808 0.073162 0.005082 0.21907 21.09638 13.35291 0.015603 0.015218 0.000462 7.34426 4.26420 12.31179 0.018524 0.009847 0.003946 -0.33145 15.32323 20.64368 0.019525 0.043260 -0.036816 6.13943 13.03999 17.02490 -0.006260 -0.065152 -0.013395 1.39491 20.88743 9.01493 0.030296 0.007892 -0.012916 5.02521 17.47732 16.74218 -0.005929 -0.009806 0.002807 2.52719 19.92551 8.50104 -0.072680 0.036761 0.008154 3.60454 18.08778 17.07343 0.018967 0.007620 0.023634 6.80171 1.52702 13.85141 0.034326 -0.010340 -0.022782 7.33702 0.05364 13.77748 -0.048618 0.034614 0.033588 6.13084 6.42626 18.35802 -0.021048 0.023701 0.028748 1.04522 8.82821 19.60784 0.004288 -0.012065 -0.020510 5.82271 7.97301 18.55303 -0.018550 -0.018410 -0.026271 1.24050 7.23303 19.95894 -0.001072 -0.029012 -0.004483 1.56251 2.24288 17.77259 -0.012327 -0.035963 -0.002501 0.76503 1.59246 16.55598 0.003781 0.007973 -0.000285 3.75529 23.05294 18.40330 -0.010158 -0.031142 -0.028903 5.21793 22.53674 18.45271 0.006917 -0.008272 -0.021743 -1.39329 24.78173 15.14710 -0.009802 0.016748 0.059515 0.09054 25.28341 14.92775 -0.046486 0.013193 0.022331 7.55715 1.80568 16.76462 0.027808 0.073162 0.005082 7.19399 0.30704 17.02490 -0.006260 -0.065152 -0.013395 6.07976 4.74436 16.74218 -0.005929 -0.009806 0.002807 4.65909 5.35482 17.07343 0.018967 0.007620 0.023634 8.84445 7.96724 9.16104 0.007557 -0.008139 0.002701 4.68506 9.93262 10.31323 0.013491 -0.004805 -0.019741 5.79106 6.67186 14.09367 -0.007851 -0.004520 -0.004853 1.90691 18.97986 11.29087 -0.007803 -0.010138 -0.024944 5.73547 2.70727 18.89893 0.010774 0.009252 -0.007071 7.78989 20.70019 9.16104 0.007557 -0.008139 0.002701 -0.86770 17.43881 16.65524 0.012206 -0.027511 0.003684 3.63050 22.66558 10.31323 0.013491 -0.004805 -0.019741 2.70546 15.67867 15.29477 0.013445 0.002873 -0.000057 4.73651 19.40482 14.09367 -0.007851 -0.004520 -0.004853 2.96147 6.24690 11.29087 -0.007803 -0.010138 -0.024944 4.68091 15.44023 18.89893 0.010774 0.009252 -0.007071 1.74021 12.70714 18.99118 0.010723 -0.001807 -0.004688 0.18686 4.70586 16.65524 0.012206 -0.027511 0.003684 3.76001 2.94571 15.29477 0.013445 0.002873 -0.000057 2.79477 -0.02582 18.99118 0.010723 -0.001807 -0.004688 1.58290 9.68280 10.30055 0.001469 0.006069 0.008655 7.66453 10.37956 11.12243 -0.000788 0.023775 0.022252 3.06539 6.00885 15.56224 -0.008986 -0.006548 0.006274 4.70882 19.69867 9.70632 -0.004221 -0.009529 0.002809 2.79950 3.63090 18.31273 -0.013066 -0.048840 -0.007450 0.52834 22.41575 10.30055 0.001469 0.006069 0.008655 5.90752 16.07541 15.46113 0.018201 0.027232 -0.002114 6.60997 23.11251 11.12243 -0.000788 0.023775 0.022252 -0.27198 14.90406 14.53241 0.020168 0.010672 0.018996 2.01083 18.74181 15.56224 -0.008986 -0.006548 0.006274 5.76338 6.96571 9.70632 -0.004221 -0.009529 0.002809 1.74494 16.36385 18.31273 -0.013066 -0.048840 -0.007450 4.36975 11.68683 20.03329 -0.003517 0.016563 0.007064 6.96208 3.34246 15.46113 0.018201 0.027232 -0.002114 0.78258 2.17110 14.53241 0.020168 0.010672 0.018996 3.31519 24.41979 20.03329 -0.003517 0.016563 0.007064 ----------------------------------------------------------------------------------- total drift: -0.154437 0.274931 -0.261372 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.0640480317 eV energy without entropy= -1371.0640480317 energy(sigma->0) = -1371.06404803 d Force = 0.9953717E-02[ 0.699E-02, 0.129E-01] d Energy = 0.1017661E-01-0.223E-03 d Force =-0.1277134E+02[-0.128E+02,-0.128E+02] d Ewald =-0.1277135E+02 0.924E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010177 1 .order -0.009954 -0.012913 -0.006994 (g-gl).g = 0.662E-01 g.g = 0.670E-01 gl.gl = 0.141E+00 g(Force) = 0.670E-01 g(Stress)= 0.000E+00 ortho = 0.353E-02 gamma = 0.46881 trial = 0.18816 opt step = 0.41049 (harmonic = 0.41049) maximal distance =0.01466601 next E = -1371.067957 (d E = -0.01409) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2035920E-03 (-0.2314547E+00) number of electron 1119.9999887 magnetization augmentation part 70.0844966 magnetization free energy = -0.135023054536E+04 energy without entropy= -0.135023054536E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4918615E-02 (-0.5480996E-02) number of electron 1119.9999887 magnetization augmentation part 70.0846911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0127 1.0127 free energy = -0.135023546397E+04 energy without entropy= -0.135023546397E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3408046E-03 (-0.1253317E-03) number of electron 1119.9999887 magnetization augmentation part 70.0842619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 1.0599 1.8028 free energy = -0.135023512317E+04 energy without entropy= -0.135023512317E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.6530859E-04 (-0.7910379E-04) number of electron 1119.9999887 magnetization augmentation part 70.0842619 magnetization free energy = -0.135023505786E+04 energy without entropy= -0.135023505786E+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 -43.3936 2 -42.7799 3 -43.3936 4 -42.8253 5 -42.9170 6 -42.8742 7 -42.8679 8 -42.7799 9 -42.5965 10 -42.8253 11 -42.9170 12 -42.9746 13 -42.8742 14 -42.8679 15 -42.5965 16 -42.9746 17 -98.0985 18 -98.9262 19 -98.6927 20 -98.0262 21 -98.0985 22 -98.5968 23 -98.8546 24 -98.9262 25 -98.6927 26 -98.0262 27 -98.8099 28 -98.5968 29 -98.8546 30 -98.6761 31 -98.8099 32 -98.6761 33 -77.7148 34 -77.9048 35 -77.9251 36 -77.2363 37 -78.7633 38 -77.7148 39 -78.1645 40 -78.5195 41 -78.4398 42 -78.3831 43 -77.6214 44 -78.4452 45 -78.3732 46 -77.3043 47 -78.5825 48 -77.9786 49 -77.8653 50 -77.9048 51 -78.2947 52 -78.4500 53 -77.9251 54 -78.2778 55 -78.6078 56 -78.4628 57 -78.2941 58 -77.7329 59 -77.2363 60 -77.9133 61 -78.1598 62 -78.9319 63 -78.6920 64 -78.8315 65 -78.8357 66 -78.6068 67 -78.4206 68 -77.8036 69 -78.7633 70 -79.2733 71 -79.4044 72 -78.6430 73 -78.7338 74 -78.9536 75 -77.7344 76 -78.1645 77 -78.5195 78 -78.2387 79 -78.4398 80 -78.3831 81 -77.6214 82 -78.3356 83 -78.4452 84 -78.3732 85 -77.3043 86 -78.3614 87 -78.5825 88 -77.9786 89 -77.8653 90 -78.4584 91 -78.2947 92 -78.4500 93 -78.3680 94 -78.2778 95 -78.6078 96 -78.3985 97 -78.4628 98 -78.2941 99 -77.7329 100 -78.3138 101 -77.9133 102 -78.1598 103 -77.9795 104 -78.9319 105 -78.8920 106 -78.4467 107 -78.4966 108 -78.6920 109 -78.8315 110 -78.8357 111 -78.6486 112 -78.6068 113 -78.4206 114 -77.8036 115 -78.7358 116 -79.2733 117 -79.4044 118 -79.4333 119 -78.6430 120 -78.7338 121 -78.9536 122 -78.6764 123 -77.7344 124 -78.6432 125 -78.2387 126 -78.3356 127 -78.3614 128 -78.4584 129 -78.3680 130 -78.3985 131 -78.3138 132 -77.9795 133 -78.8920 134 -78.4467 135 -78.4966 136 -78.6486 137 -78.7358 138 -79.4333 139 -78.6764 140 -78.6432 141 -42.5590 142 -42.0360 143 -42.1619 144 -42.5388 145 -42.0033 146 -42.1184 147 -41.4392 148 -41.7391 149 -42.2330 150 -42.9570 151 -41.9383 152 -41.9378 153 -41.5293 154 -42.3145 155 -41.7680 156 -41.0376 157 -42.5590 158 -42.8568 159 -42.8124 160 -42.0360 161 -42.5719 162 -42.8338 163 -41.6910 164 -42.2011 165 -43.0775 166 -42.1770 167 -42.1278 168 -41.5968 169 -41.4439 170 -41.7214 171 -42.1619 172 -42.5237 173 -42.5388 174 -42.5248 175 -41.5086 176 -42.6101 177 -42.1160 178 -40.8407 179 -42.0033 180 -42.1184 181 -41.4392 182 -41.7617 183 -41.7391 184 -42.2330 185 -42.9570 186 -42.1326 187 -41.9383 188 -41.9378 189 -41.5293 190 -41.8194 191 -42.3145 192 -41.7680 193 -41.0376 194 -42.1840 195 -42.8568 196 -42.8124 197 -43.1093 198 -42.5719 199 -42.8338 200 -42.8604 201 -41.6910 202 -42.2011 203 -43.0775 204 -42.1958 205 -42.1770 206 -42.1278 207 -41.5968 208 -42.0660 209 -41.4439 210 -42.2256 211 -41.7214 212 -42.1993 213 -42.5237 214 -42.5248 215 -41.5086 216 -42.6101 217 -42.1160 218 -40.8407 219 -41.7617 220 -42.1326 221 -41.8194 222 -42.1840 223 -43.1093 224 -42.8604 225 -42.1958 226 -42.0660 227 -42.2256 228 -42.1993 229 -39.3024 230 -38.5394 231 -38.8366 232 -38.6721 233 -38.7922 234 -39.3024 235 -39.0645 236 -38.5394 237 -38.8153 238 -38.8366 239 -38.6721 240 -38.7922 241 -38.8450 242 -39.0645 243 -38.8153 244 -38.8450 245 -96.5942 246 -96.3827 247 -97.0491 248 -96.8480 249 -96.6381 250 -96.5942 251 -97.4144 252 -96.3827 253 -96.9798 254 -97.0491 255 -96.8480 256 -96.6381 257 -96.2299 258 -97.4144 259 -96.9798 260 -96.2299 E-fermi : -3.5230 XC(G=0): -4.1967 alpha+bet : -3.4415 Fermi energy: -3.5229700095 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0052 2.00000 2 -32.0052 2.00000 3 -31.7810 2.00000 4 -31.7810 2.00000 5 -31.5735 2.00000 6 -31.5735 2.00000 7 -31.5659 2.00000 8 -31.5659 2.00000 9 -31.5486 2.00000 10 -31.5486 2.00000 11 -31.5157 2.00000 12 -31.5157 2.00000 13 -31.3977 2.00000 14 -31.3977 2.00000 15 -31.2653 2.00000 16 -31.2652 2.00000 17 -27.3419 2.00000 18 -27.3419 2.00000 19 -27.2839 2.00000 20 -27.2838 2.00000 21 -27.1862 2.00000 22 -27.1862 2.00000 23 -27.0799 2.00000 24 -27.0799 2.00000 25 -27.0358 2.00000 26 -27.0358 2.00000 27 -26.9384 2.00000 28 -26.9384 2.00000 29 -26.4382 2.00000 30 -26.4382 2.00000 31 -26.3845 2.00000 32 -26.3845 2.00000 33 -24.1201 2.00000 34 -24.1201 2.00000 35 -24.0099 2.00000 36 -24.0099 2.00000 37 -23.9718 2.00000 38 -23.9718 2.00000 39 -23.6359 2.00000 40 -23.6348 2.00000 41 -23.5619 2.00000 42 -23.5616 2.00000 43 -23.5565 2.00000 44 -23.5561 2.00000 45 -23.5484 2.00000 46 -23.5452 2.00000 47 -23.5267 2.00000 48 -23.5251 2.00000 49 -23.4492 2.00000 50 -23.4491 2.00000 51 -23.4245 2.00000 52 -23.4244 2.00000 53 -23.3942 2.00000 54 -23.3927 2.00000 55 -23.3864 2.00000 56 -23.3860 2.00000 57 -23.3704 2.00000 58 -23.3701 2.00000 59 -23.3595 2.00000 60 -23.3590 2.00000 61 -23.3188 2.00000 62 -23.3187 2.00000 63 -23.2552 2.00000 64 -23.2551 2.00000 65 -23.2300 2.00000 66 -23.2296 2.00000 67 -23.1947 2.00000 68 -23.1947 2.00000 69 -23.1572 2.00000 70 -23.1572 2.00000 71 -23.1162 2.00000 72 -23.1160 2.00000 73 -23.0947 2.00000 74 -23.0946 2.00000 75 -23.0818 2.00000 76 -23.0818 2.00000 77 -23.0517 2.00000 78 -23.0511 2.00000 79 -23.0201 2.00000 80 -23.0201 2.00000 81 -22.9984 2.00000 82 -22.9982 2.00000 83 -22.9713 2.00000 84 -22.9711 2.00000 85 -22.9625 2.00000 86 -22.9623 2.00000 87 -22.9137 2.00000 88 -22.9134 2.00000 89 -22.9005 2.00000 90 -22.9004 2.00000 91 -22.8935 2.00000 92 -22.8926 2.00000 93 -22.8776 2.00000 94 -22.8766 2.00000 95 -22.8632 2.00000 96 -22.8632 2.00000 97 -22.8200 2.00000 98 -22.8200 2.00000 99 -22.7784 2.00000 100 -22.7782 2.00000 101 -22.7665 2.00000 102 -22.7665 2.00000 103 -22.7358 2.00000 104 -22.7358 2.00000 105 -22.6862 2.00000 106 -22.6861 2.00000 107 -22.6554 2.00000 108 -22.6554 2.00000 109 -22.4281 2.00000 110 -22.4278 2.00000 111 -22.4167 2.00000 112 -22.4167 2.00000 113 -22.3447 2.00000 114 -22.3447 2.00000 115 -22.3033 2.00000 116 -22.3033 2.00000 117 -22.2924 2.00000 118 -22.2924 2.00000 119 -22.1411 2.00000 120 -22.1411 2.00000 121 -22.1136 2.00000 122 -22.1136 2.00000 123 -22.0530 2.00000 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0.25782 10.52009 0.024416 0.003499 -0.011854 7.72804 10.54819 13.73223 -0.023314 0.055886 -0.028953 -0.70982 15.00419 11.46454 0.003402 -0.016564 -0.055493 7.11141 0.32710 10.85450 0.105447 0.056991 -0.052721 6.21561 10.78978 13.47356 -0.010315 -0.003580 0.005641 0.36112 14.01930 12.13700 -0.020706 -0.031939 0.016741 1.06257 8.46941 11.80841 0.003944 0.000454 0.002225 6.66198 17.07991 13.82452 0.003234 -0.002849 0.008149 0.58496 1.14261 21.26715 -0.004619 -0.048056 -0.001124 1.27304 8.36377 13.35336 0.015358 0.013586 -0.008692 6.29167 16.99682 12.31152 0.014846 0.006121 0.000985 0.72275 2.59170 20.64385 0.019573 0.008800 -0.043971 2.44824 8.15525 9.01578 0.029410 -0.002030 -0.016062 3.57781 7.19234 8.49958 -0.036492 0.033492 0.000965 0.61598 24.36344 11.51078 0.032571 0.021166 0.000462 5.74978 14.26068 13.84944 0.030372 -0.047108 -0.043728 0.29190 24.37304 13.03016 -0.002905 0.019714 0.035149 6.27791 12.78478 13.78542 -0.000194 -0.012313 0.061788 5.07650 19.15940 18.35665 -0.026766 0.014552 0.023442 -0.00960 21.56226 19.60875 0.021253 0.013594 -0.024602 4.76846 20.70634 18.55357 -0.011198 -0.032734 -0.023962 0.18563 19.96652 19.95749 0.002508 -0.030362 -0.002250 5.94466 19.94874 11.32519 0.014584 -0.002378 -0.011050 1.78734 5.41607 14.10348 0.006143 -0.003904 0.005960 5.81862 12.93205 20.32779 -0.011198 0.014785 0.041392 0.50788 14.97432 17.77252 0.043138 0.036531 0.014101 6.67078 21.24144 11.85943 0.022015 -0.008224 -0.016434 0.96596 4.12174 13.67710 0.004117 -0.005789 -0.008670 6.36965 14.19988 21.17450 -0.004891 0.031303 -0.014921 -0.28833 14.32577 16.55546 0.005883 0.013947 -0.002092 1.61265 20.57069 16.51448 -0.014735 0.004617 -0.026739 6.07974 4.89905 8.96890 0.011562 0.020279 -0.024846 1.48444 18.26314 19.65606 -0.033663 0.077339 0.048711 4.81001 10.32054 18.40246 -0.018392 -0.022617 -0.018014 0.30221 20.77139 17.32313 -0.001898 0.024870 0.024517 7.49998 4.63287 8.39209 0.025795 0.028830 -0.021638 0.32889 18.06158 20.64233 0.058177 0.082789 0.008586 6.27144 9.80394 18.45217 0.062869 0.001194 0.016414 6.67349 23.28114 13.73223 -0.023314 0.055886 -0.028953 0.34474 2.27124 11.46454 0.003402 -0.016564 -0.055493 -0.33963 12.04738 15.15089 -0.002913 0.015519 0.056514 5.16105 23.52273 13.47356 -0.010315 -0.003580 0.005641 1.41568 1.28635 12.13700 -0.020706 -0.031939 0.016741 1.14276 12.55263 14.92894 -0.048787 0.009365 0.023814 0.00801 21.20237 11.80841 0.003944 0.000454 0.002225 7.71654 4.34696 13.82452 0.003234 -0.002849 0.008149 -0.46960 13.87557 21.26715 -0.004619 -0.048056 -0.001124 6.50263 14.54112 16.76468 0.022139 0.065521 -0.001463 0.21848 21.09672 13.35336 0.015358 0.013586 -0.008692 7.34623 4.26387 12.31152 0.014846 0.006121 0.000985 -0.33181 15.32465 20.64385 0.019573 0.008800 -0.043971 6.13987 13.04000 17.02489 0.002016 -0.034667 -0.013771 1.39368 20.88821 9.01578 0.029410 -0.002030 -0.016062 5.02446 17.47841 16.74241 0.006165 -0.022098 -0.017518 2.52325 19.92529 8.49958 -0.036492 0.033492 0.000965 3.60400 18.08678 17.07532 -0.016518 0.013632 0.005948 6.80433 1.52772 13.84944 0.030372 -0.047108 -0.043728 7.33247 0.05183 13.78542 -0.000194 -0.012313 0.061788 6.13106 6.42645 18.35665 -0.026766 0.014552 0.023442 1.04496 8.82931 19.60875 0.021253 0.013594 -0.024602 5.82302 7.97339 18.55357 -0.011198 -0.032734 -0.023962 1.24019 7.23356 19.95749 0.002508 -0.030362 -0.002250 1.56244 2.24136 17.77252 0.043138 0.036531 0.014101 0.76623 1.59282 16.55546 0.005883 0.013947 -0.002092 3.75545 23.05350 18.40246 -0.018392 -0.022617 -0.018014 5.21689 22.53690 18.45217 0.062869 0.001194 0.016414 -1.39418 24.78033 15.15089 -0.002913 0.015519 0.056514 0.08820 25.28558 14.92894 -0.048787 0.009365 0.023814 7.55718 1.80816 16.76468 0.022139 0.065521 -0.001463 7.19442 0.30705 17.02489 0.002016 -0.034667 -0.013771 6.07902 4.74545 16.74241 0.006165 -0.022098 -0.017518 4.65856 5.35382 17.07532 -0.016518 0.013632 0.005948 8.84474 7.96609 9.16139 0.008271 -0.008039 0.002377 4.68490 9.93261 10.31305 0.014393 -0.003141 -0.019962 5.79180 6.67169 14.09322 -0.008654 -0.004782 -0.004763 1.90791 18.97995 11.29154 -0.009101 -0.009992 -0.024415 5.73481 2.70655 18.89935 0.009624 0.007368 -0.011111 7.79018 20.69904 9.16139 0.008271 -0.008039 0.002377 -0.86603 17.44003 16.65635 0.010241 -0.024838 0.002904 3.63034 22.66556 10.31305 0.014393 -0.003141 -0.019962 2.70606 15.67832 15.29472 0.013964 0.005508 0.003971 4.73724 19.40464 14.09322 -0.008654 -0.004782 -0.004763 2.96247 6.24699 11.29154 -0.009101 -0.009992 -0.024415 4.68025 15.43950 18.89935 0.009624 0.007368 -0.011111 1.74022 12.70642 18.99119 0.014646 -0.001008 -0.004419 0.18853 4.70707 16.65635 0.010241 -0.024838 0.002904 3.76062 2.94536 15.29472 0.013964 0.005508 0.003971 2.79478 -0.02653 18.99119 0.014646 -0.001008 -0.004419 1.58280 9.68419 10.30068 0.001969 0.007725 0.007055 7.66454 10.37898 11.12260 -0.000177 0.022933 0.023201 3.06659 6.00865 15.56255 -0.011504 -0.004603 0.005477 4.70837 19.69867 9.70530 -0.004462 -0.010094 0.002325 2.79986 3.63007 18.31303 -0.007346 -0.039674 -0.003175 0.52824 22.41715 10.30068 0.001969 0.007725 0.007055 5.90851 16.07742 15.46233 0.017966 0.026914 -0.007336 6.60998 23.11193 11.12260 -0.000177 0.022933 0.023201 -0.27197 14.90483 14.53234 0.021255 0.008732 0.020001 2.01203 18.74160 15.56255 -0.011504 -0.004603 0.005477 5.76293 6.96571 9.70530 -0.004462 -0.010094 0.002325 1.74530 16.36303 18.31303 -0.007346 -0.039674 -0.003175 4.37052 11.68655 20.03295 -0.007944 0.015798 0.006822 6.96307 3.34447 15.46233 0.017966 0.026914 -0.007336 0.78259 2.17188 14.53234 0.021255 0.008732 0.020001 3.31596 24.41951 20.03295 -0.007944 0.015798 0.006822 ----------------------------------------------------------------------------------- total drift: -0.127220 0.250767 -0.297000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.0695668373 eV energy without entropy= -1371.0695668373 energy(sigma->0) = -1371.06956684 d Force = 0.4697345E-02[ 0.113E-02, 0.826E-02] d Energy = 0.5518806E-02-0.821E-03 d Force =-0.1506407E+02[-0.150E+02,-0.151E+02] d Ewald =-0.1506409E+02 0.158E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.6454160E-02 (-0.7393153E-01) number of electron 1119.9999892 magnetization augmentation part 70.0841663 magnetization free energy = -0.135024157733E+04 energy without entropy= -0.135024157733E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1453786E-02 (-0.1685245E-02) number of electron 1119.9999892 magnetization augmentation part 70.0854814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0014 1.0014 free energy = -0.135024303111E+04 energy without entropy= -0.135024303111E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1036927E-03 (-0.4557561E-04) number of electron 1119.9999892 magnetization augmentation part 70.0846511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 1.0609 1.8062 free energy = -0.135024292742E+04 energy without entropy= -0.135024292742E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1651647E-04 (-0.2592809E-04) number of electron 1119.9999892 magnetization augmentation part 70.0846511 magnetization free energy = -0.135024291090E+04 energy without entropy= -0.135024291090E+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 -43.3921 2 -42.7772 3 -43.3921 4 -42.8251 5 -42.9171 6 -42.8760 7 -42.8667 8 -42.7772 9 -42.5991 10 -42.8251 11 -42.9171 12 -42.9731 13 -42.8760 14 -42.8667 15 -42.5991 16 -42.9731 17 -98.1017 18 -98.9244 19 -98.6977 20 -98.0239 21 -98.1017 22 -98.5959 23 -98.8554 24 -98.9244 25 -98.6977 26 -98.0239 27 -98.8117 28 -98.5959 29 -98.8554 30 -98.6752 31 -98.8117 32 -98.6752 33 -77.7138 34 -77.9119 35 -77.9229 36 -77.2380 37 -78.7698 38 -77.7138 39 -78.1629 40 -78.5204 41 -78.4344 42 -78.3832 43 -77.6221 44 -78.4434 45 -78.3721 46 -77.2914 47 -78.5791 48 -77.9894 49 -77.8671 50 -77.9119 51 -78.2927 52 -78.4491 53 -77.9229 54 -78.2762 55 -78.6038 56 -78.4646 57 -78.2951 58 -77.7392 59 -77.2380 60 -77.9142 61 -78.1625 62 -78.9290 63 -78.6903 64 -78.8276 65 -78.8382 66 -78.6048 67 -78.4211 68 -77.8044 69 -78.7698 70 -79.2689 71 -79.4018 72 -78.6408 73 -78.7300 74 -78.9512 75 -77.7387 76 -78.1629 77 -78.5204 78 -78.2364 79 -78.4344 80 -78.3832 81 -77.6221 82 -78.3366 83 -78.4434 84 -78.3721 85 -77.2914 86 -78.3636 87 -78.5791 88 -77.9894 89 -77.8671 90 -78.4596 91 -78.2927 92 -78.4491 93 -78.3667 94 -78.2762 95 -78.6038 96 -78.3940 97 -78.4646 98 -78.2951 99 -77.7392 100 -78.3162 101 -77.9142 102 -78.1625 103 -77.9836 104 -78.9290 105 -78.8903 106 -78.4459 107 -78.5002 108 -78.6903 109 -78.8276 110 -78.8382 111 -78.6464 112 -78.6048 113 -78.4211 114 -77.8044 115 -78.7356 116 -79.2689 117 -79.4018 118 -79.4318 119 -78.6408 120 -78.7300 121 -78.9512 122 -78.6699 123 -77.7387 124 -78.6405 125 -78.2364 126 -78.3366 127 -78.3636 128 -78.4596 129 -78.3667 130 -78.3940 131 -78.3162 132 -77.9836 133 -78.8903 134 -78.4459 135 -78.5002 136 -78.6464 137 -78.7356 138 -79.4318 139 -78.6699 140 -78.6405 141 -42.5628 142 -42.0596 143 -42.1620 144 -42.5370 145 -42.0069 146 -42.1152 147 -41.4491 148 -41.7343 149 -42.2269 150 -42.9589 151 -41.9381 152 -41.9370 153 -41.5430 154 -42.3115 155 -41.7655 156 -41.0455 157 -42.5628 158 -42.8539 159 -42.8161 160 -42.0596 161 -42.5700 162 -42.8364 163 -41.6905 164 -42.1951 165 -43.0724 166 -42.1773 167 -42.1253 168 -41.5911 169 -41.4496 170 -41.7233 171 -42.1620 172 -42.5326 173 -42.5370 174 -42.5158 175 -41.5089 176 -42.6076 177 -42.1174 178 -40.8457 179 -42.0069 180 -42.1152 181 -41.4491 182 -41.7610 183 -41.7343 184 -42.2269 185 -42.9589 186 -42.1342 187 -41.9381 188 -41.9370 189 -41.5430 190 -41.8217 191 -42.3115 192 -41.7655 193 -41.0455 194 -42.1799 195 -42.8539 196 -42.8161 197 -43.1062 198 -42.5700 199 -42.8364 200 -42.8589 201 -41.6905 202 -42.1951 203 -43.0724 204 -42.1854 205 -42.1773 206 -42.1253 207 -41.5911 208 -42.0601 209 -41.4496 210 -42.2222 211 -41.7233 212 -42.1948 213 -42.5326 214 -42.5158 215 -41.5089 216 -42.6076 217 -42.1174 218 -40.8457 219 -41.7610 220 -42.1342 221 -41.8217 222 -42.1799 223 -43.1062 224 -42.8589 225 -42.1854 226 -42.0601 227 -42.2222 228 -42.1948 229 -39.3042 230 -38.5395 231 -38.8337 232 -38.6721 233 -38.7907 234 -39.3042 235 -39.0631 236 -38.5395 237 -38.8144 238 -38.8337 239 -38.6721 240 -38.7907 241 -38.8441 242 -39.0631 243 -38.8144 244 -38.8441 245 -96.5930 246 -96.3817 247 -97.0472 248 -96.8478 249 -96.6370 250 -96.5930 251 -97.4129 252 -96.3817 253 -96.9775 254 -97.0472 255 -96.8478 256 -96.6370 257 -96.2268 258 -97.4129 259 -96.9775 260 -96.2268 E-fermi : -3.5225 XC(G=0): -4.1956 alpha+bet : -3.4415 Fermi energy: -3.5225437234 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0069 2.00000 2 -32.0069 2.00000 3 -31.7796 2.00000 4 -31.7796 2.00000 5 -31.5726 2.00000 6 -31.5726 2.00000 7 -31.5631 2.00000 8 -31.5631 2.00000 9 -31.5476 2.00000 10 -31.5476 2.00000 11 -31.5142 2.00000 12 -31.5142 2.00000 13 -31.3976 2.00000 14 -31.3976 2.00000 15 -31.2653 2.00000 16 -31.2653 2.00000 17 -27.3389 2.00000 18 -27.3389 2.00000 19 -27.2783 2.00000 20 -27.2783 2.00000 21 -27.1859 2.00000 22 -27.1859 2.00000 23 -27.0764 2.00000 24 -27.0764 2.00000 25 -27.0339 2.00000 26 -27.0339 2.00000 27 -26.9345 2.00000 28 -26.9345 2.00000 29 -26.4397 2.00000 30 -26.4397 2.00000 31 -26.3852 2.00000 32 -26.3852 2.00000 33 -24.1181 2.00000 34 -24.1181 2.00000 35 -24.0106 2.00000 36 -24.0106 2.00000 37 -23.9695 2.00000 38 -23.9695 2.00000 39 -23.6311 2.00000 40 -23.6300 2.00000 41 -23.5609 2.00000 42 -23.5608 2.00000 43 -23.5556 2.00000 44 -23.5551 2.00000 45 -23.5457 2.00000 46 -23.5422 2.00000 47 -23.5253 2.00000 48 -23.5234 2.00000 49 -23.4433 2.00000 50 -23.4431 2.00000 51 -23.4219 2.00000 52 -23.4218 2.00000 53 -23.3968 2.00000 54 -23.3953 2.00000 55 -23.3909 2.00000 56 -23.3909 2.00000 57 -23.3688 2.00000 58 -23.3682 2.00000 59 -23.3615 2.00000 60 -23.3611 2.00000 61 -23.3173 2.00000 62 -23.3171 2.00000 63 -23.2537 2.00000 64 -23.2537 2.00000 65 -23.2279 2.00000 66 -23.2274 2.00000 67 -23.1953 2.00000 68 -23.1952 2.00000 69 -23.1537 2.00000 70 -23.1536 2.00000 71 -23.1166 2.00000 72 -23.1165 2.00000 73 -23.0927 2.00000 74 -23.0925 2.00000 75 -23.0782 2.00000 76 -23.0782 2.00000 77 -23.0490 2.00000 78 -23.0483 2.00000 79 -23.0178 2.00000 80 -23.0177 2.00000 81 -22.9995 2.00000 82 -22.9993 2.00000 83 -22.9711 2.00000 84 -22.9709 2.00000 85 -22.9632 2.00000 86 -22.9630 2.00000 87 -22.9123 2.00000 88 -22.9119 2.00000 89 -22.8975 2.00000 90 -22.8974 2.00000 91 -22.8919 2.00000 92 -22.8910 2.00000 93 -22.8715 2.00000 94 -22.8705 2.00000 95 -22.8618 2.00000 96 -22.8617 2.00000 97 -22.8152 2.00000 98 -22.8152 2.00000 99 -22.7749 2.00000 100 -22.7748 2.00000 101 -22.7697 2.00000 102 -22.7696 2.00000 103 -22.7330 2.00000 104 -22.7330 2.00000 105 -22.6935 2.00000 106 -22.6935 2.00000 107 -22.6549 2.00000 108 -22.6549 2.00000 109 -22.4334 2.00000 110 -22.4331 2.00000 111 -22.4223 2.00000 112 -22.4223 2.00000 113 -22.3453 2.00000 114 -22.3453 2.00000 115 -22.3009 2.00000 116 -22.3009 2.00000 117 -22.2921 2.00000 118 -22.2921 2.00000 119 -22.1482 2.00000 120 -22.1482 2.00000 121 -22.1116 2.00000 122 -22.1116 2.00000 123 -22.0555 2.00000 124 -22.0554 2.00000 125 -17.0463 2.00000 126 -17.0463 2.00000 127 -16.7147 2.00000 128 -16.7146 2.00000 129 -16.5531 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10.85384 0.056574 0.017639 -0.030942 6.21495 10.78983 13.47320 -0.016680 -0.004320 0.000137 0.35914 14.01825 12.13654 -0.021447 -0.038883 0.032925 1.06304 8.46962 11.80860 0.003858 0.001586 0.002304 6.66257 17.08001 13.82473 0.004186 0.001732 -0.000465 0.58462 1.14152 21.26676 -0.002742 -0.034319 -0.006840 1.27294 8.36408 13.35348 0.018461 0.018671 -0.001103 6.29275 16.99673 12.31140 0.011920 0.002170 -0.002550 0.72280 2.59245 20.64344 0.017980 -0.002362 -0.034511 2.44800 8.15559 9.01599 0.019123 0.008941 -0.010186 3.57556 7.19261 8.49891 -0.040698 0.027019 -0.000035 0.61742 24.36316 11.51062 0.025795 0.010579 -0.002178 5.75134 14.26047 13.84803 0.029411 -0.014658 -0.027466 0.29191 24.37426 13.03077 -0.004664 0.013374 0.029167 6.27580 12.78380 13.78981 -0.014613 -0.001459 0.047854 5.07631 19.15965 18.35627 -0.027239 0.005763 0.020540 -0.00947 21.56292 19.60890 0.014546 -0.004211 -0.022713 4.76848 20.70615 18.55355 -0.012899 -0.029048 -0.024427 0.18552 19.96642 19.95679 0.010124 -0.033069 0.000373 5.94502 19.94869 11.32496 0.004730 -0.006370 -0.019558 1.78819 5.41587 14.10351 0.005688 -0.002072 0.006535 5.81897 12.93300 20.32851 -0.026161 -0.004064 0.039112 0.50833 14.97402 17.77264 0.046216 0.040568 0.013042 6.67122 21.24143 11.85894 0.019275 -0.015921 -0.014348 0.96637 4.12188 13.67704 0.004827 0.002006 -0.010978 6.36908 14.20169 21.17319 -0.005147 0.035067 -0.011518 -0.28770 14.32610 16.55520 0.003432 0.017050 -0.014982 1.61237 20.57051 16.51428 -0.011834 -0.001556 -0.028999 6.08027 4.89916 8.96805 0.011072 0.015196 -0.024203 1.48421 18.26309 19.65721 -0.010639 0.052227 0.013404 4.80987 10.32055 18.40186 -0.023845 -0.015715 -0.012007 0.30197 20.77161 17.32327 0.002580 0.024769 0.023266 7.50055 4.63302 8.39168 0.010356 0.015521 -0.016682 0.32872 18.06168 20.64261 0.043590 0.065662 0.014071 6.27167 9.80403 18.45210 0.048815 0.000940 0.009398 6.67319 23.28342 13.73054 -0.019345 0.052891 -0.030649 0.34309 2.26945 11.46223 -0.017684 -0.003173 -0.045695 -0.34007 12.04690 15.15328 0.000607 0.010659 0.054505 5.16039 23.52278 13.47320 -0.016680 -0.004320 0.000137 1.41370 1.28530 12.13654 -0.021447 -0.038883 0.032925 1.14113 12.55375 14.92976 -0.049516 0.002601 0.023761 0.00848 21.20258 11.80860 0.003858 0.001586 0.002304 7.71713 4.34706 13.82473 0.004186 0.001732 -0.000465 -0.46994 13.87447 21.26676 -0.002742 -0.034319 -0.006840 6.50289 14.54300 16.76469 0.018194 0.040093 0.007191 0.21838 21.09703 13.35348 0.018461 0.018671 -0.001103 7.34731 4.26378 12.31140 0.011920 0.002170 -0.002550 -0.33176 15.32541 20.64344 0.017980 -0.002362 -0.034511 6.14009 13.03961 17.02473 0.000440 -0.023705 -0.022249 1.39344 20.88854 9.01599 0.019123 0.008941 -0.010186 5.02418 17.47867 16.74233 0.006245 -0.021994 -0.017390 2.52100 19.92556 8.49891 -0.040698 0.027019 -0.000035 3.60357 18.08646 17.07627 -0.010515 0.012634 0.007671 6.80590 1.52752 13.84803 0.029411 -0.014658 -0.027466 7.33036 0.05084 13.78981 -0.014613 -0.001459 0.047854 6.13086 6.42670 18.35627 -0.027239 0.005763 0.020540 1.04508 8.82997 19.60890 0.014546 -0.004211 -0.022713 5.82304 7.97319 18.55355 -0.012899 -0.029048 -0.024427 1.24008 7.23347 19.95679 0.010124 -0.033069 0.000373 1.56289 2.24107 17.77264 0.046216 0.040568 0.013042 0.76686 1.59314 16.55520 0.003432 0.017050 -0.014982 3.75531 23.05350 18.40186 -0.023845 -0.015715 -0.012007 5.21711 22.53698 18.45210 0.048815 0.000940 0.009398 -1.39463 24.77986 15.15328 0.000607 0.010659 0.054505 0.08657 25.28670 14.92976 -0.049516 0.002601 0.023761 7.55745 1.81005 16.76469 0.018194 0.040093 0.007191 7.19465 0.30666 17.02473 0.000440 -0.023705 -0.022249 6.07874 4.74571 16.74233 0.006245 -0.021994 -0.017390 4.65813 5.35351 17.07627 -0.010515 0.012634 0.007671 8.84497 7.96546 9.16158 0.008572 -0.006734 0.003042 4.68499 9.93256 10.31274 0.015027 -0.003291 -0.016758 5.79204 6.67155 14.09296 -0.008543 -0.004288 -0.003729 1.90827 18.97988 11.29157 -0.009633 -0.010424 -0.023385 5.73461 2.70629 18.89942 0.010741 0.008508 -0.010117 7.79041 20.69842 9.16158 0.008572 -0.006734 0.003042 -0.86514 17.44031 16.65690 0.008681 -0.024602 0.000251 3.63043 22.66552 10.31274 0.015027 -0.003291 -0.016758 2.70649 15.67822 15.29474 0.014503 0.006377 0.003817 4.73748 19.40451 14.09296 -0.008543 -0.004288 -0.003729 2.96283 6.24692 11.29157 -0.009633 -0.010424 -0.023385 4.68005 15.43925 18.89942 0.010741 0.008508 -0.010117 1.74039 12.70608 18.99114 0.014714 -0.000250 -0.002670 0.18941 4.70736 16.65690 0.008681 -0.024602 0.000251 3.76105 2.94526 15.29474 0.014503 0.006377 0.003817 2.79495 -0.02688 18.99114 0.014714 -0.000250 -0.002670 1.58278 9.68493 10.30081 0.001994 0.007818 0.006625 7.66454 10.37896 11.12294 0.000498 0.021493 0.021717 3.06702 6.00850 15.56276 -0.010253 -0.004769 0.005999 4.70811 19.69855 9.70485 -0.005278 -0.010923 0.000185 2.79994 3.62925 18.31313 -0.005678 -0.038294 -0.001821 0.52822 22.41788 10.30081 0.001994 0.007818 0.006625 5.90917 16.07866 15.46280 0.018505 0.028989 -0.006176 6.60999 23.11192 11.12294 0.000498 0.021493 0.021717 -0.27172 14.90529 14.53253 0.021747 0.009432 0.019034 2.01246 18.74145 15.56276 -0.010253 -0.004769 0.005999 5.76267 6.96560 9.70485 -0.005278 -0.010923 0.000185 1.74538 16.36220 18.31313 -0.005678 -0.038294 -0.001821 4.37079 11.68660 20.03286 -0.009175 0.015713 0.007130 6.96373 3.34570 15.46280 0.018505 0.028989 -0.006176 0.78284 2.17233 14.53253 0.021747 0.009432 0.019034 3.31623 24.41956 20.03286 -0.009175 0.015713 0.007130 ----------------------------------------------------------------------------------- total drift: -0.083471 0.242196 -0.339958 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.0780928980 eV energy without entropy= -1371.0780928980 energy(sigma->0) = -1371.07809290 d Force = 0.8157985E-02[ 0.702E-02, 0.929E-02] d Energy = 0.8526061E-02-0.368E-03 d Force =-0.8020243E+01[-0.801E+01,-0.803E+01] d Ewald =-0.8020244E+01 0.596E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008526 1 .order -0.008158 -0.009294 -0.007022 (g-gl).g = 0.297E-01 g.g = 0.377E-01 gl.gl = 0.670E-01 g(Force) = 0.377E-01 g(Stress)= 0.000E+00 ortho = 0.508E-02 gamma = 0.44404 trial = 0.23262 opt step = 0.93049 (harmonic = 0.95163) maximal distance =0.01753592 next E = -1371.088577 (d E = -0.01901) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3433436E-02 (-0.6632598E+00) number of electron 1119.9999909 magnetization augmentation part 70.0835551 magnetization free energy = -0.135023949399E+04 energy without entropy= -0.135023949399E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1304987E-01 (-0.1509119E-01) number of electron 1119.9999910 magnetization augmentation part 70.0879732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0004 1.0004 free energy = -0.135025254385E+04 energy without entropy= -0.135025254385E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1023155E-02 (-0.4027468E-03) number of electron 1119.9999910 magnetization augmentation part 70.0847544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4346 1.0609 1.8083 free energy = -0.135025152070E+04 energy without entropy= -0.135025152070E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2747389E-03 (-0.2273953E-03) number of electron 1119.9999910 magnetization augmentation part 70.0831932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 2.2128 0.9583 0.9583 free energy = -0.135025124596E+04 energy without entropy= -0.135025124596E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7320370E-05 (-0.4105159E-04) number of electron 1119.9999910 magnetization augmentation part 70.0831932 magnetization free energy = -0.135025123864E+04 energy without entropy= -0.135025123864E+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 -43.3819 2 -42.7701 3 -43.3819 4 -42.8232 5 -42.9127 6 -42.8839 7 -42.8613 8 -42.7701 9 -42.6069 10 -42.8232 11 -42.9127 12 -42.9661 13 -42.8839 14 -42.8613 15 -42.6069 16 -42.9661 17 -98.1046 18 -98.9192 19 -98.7105 20 -98.0190 21 -98.1046 22 -98.5936 23 -98.8562 24 -98.9192 25 -98.7105 26 -98.0190 27 -98.8168 28 -98.5936 29 -98.8562 30 -98.6721 31 -98.8168 32 -98.6721 33 -77.7063 34 -77.9270 35 -77.9132 36 -77.2463 37 -78.7883 38 -77.7063 39 -78.1585 40 -78.5206 41 -78.4163 42 -78.3673 43 -77.6221 44 -78.4369 45 -78.3728 46 -77.2541 47 -78.5768 48 -78.0323 49 -77.8705 50 -77.9270 51 -78.2838 52 -78.4371 53 -77.9132 54 -78.2705 55 -78.5914 56 -78.4690 57 -78.2996 58 -77.7595 59 -77.2463 60 -77.9167 61 -78.1765 62 -78.9167 63 -78.6873 64 -78.8181 65 -78.8463 66 -78.6026 67 -78.4194 68 -77.8139 69 -78.7883 70 -79.2531 71 -79.3914 72 -78.6353 73 -78.7186 74 -78.9430 75 -77.7532 76 -78.1585 77 -78.5206 78 -78.2283 79 -78.4163 80 -78.3673 81 -77.6221 82 -78.3401 83 -78.4369 84 -78.3728 85 -77.2541 86 -78.3696 87 -78.5768 88 -78.0323 89 -77.8705 90 -78.4679 91 -78.2838 92 -78.4371 93 -78.3624 94 -78.2705 95 -78.5914 96 -78.3740 97 -78.4690 98 -78.2996 99 -77.7595 100 -78.3169 101 -77.9167 102 -78.1765 103 -77.9992 104 -78.9167 105 -78.8856 106 -78.4471 107 -78.5116 108 -78.6873 109 -78.8181 110 -78.8463 111 -78.6420 112 -78.6026 113 -78.4194 114 -77.8139 115 -78.7342 116 -79.2531 117 -79.3914 118 -79.4269 119 -78.6353 120 -78.7186 121 -78.9430 122 -78.6507 123 -77.7532 124 -78.6335 125 -78.2283 126 -78.3401 127 -78.3696 128 -78.4679 129 -78.3624 130 -78.3740 131 -78.3169 132 -77.9992 133 -78.8856 134 -78.4471 135 -78.5116 136 -78.6420 137 -78.7342 138 -79.4269 139 -78.6507 140 -78.6335 141 -42.5738 142 -42.1323 143 -42.1597 144 -42.5292 145 -42.0195 146 -42.1081 147 -41.4791 148 -41.7216 149 -42.2105 150 -42.9626 151 -41.9409 152 -41.9324 153 -41.5911 154 -42.3057 155 -41.7554 156 -41.0743 157 -42.5738 158 -42.8425 159 -42.8244 160 -42.1323 161 -42.5605 162 -42.8431 163 -41.6885 164 -42.1781 165 -43.0590 166 -42.1771 167 -42.1174 168 -41.5753 169 -41.4669 170 -41.7314 171 -42.1597 172 -42.5587 173 -42.5292 174 -42.4854 175 -41.5117 176 -42.6036 177 -42.1222 178 -40.8653 179 -42.0195 180 -42.1081 181 -41.4791 182 -41.7605 183 -41.7216 184 -42.2105 185 -42.9626 186 -42.1398 187 -41.9409 188 -41.9324 189 -41.5911 190 -41.8291 191 -42.3057 192 -41.7554 193 -41.0743 194 -42.1677 195 -42.8425 196 -42.8244 197 -43.0937 198 -42.5605 199 -42.8431 200 -42.8515 201 -41.6885 202 -42.1781 203 -43.0590 204 -42.1534 205 -42.1771 206 -42.1174 207 -41.5753 208 -42.0416 209 -41.4669 210 -42.2146 211 -41.7314 212 -42.1843 213 -42.5587 214 -42.4854 215 -41.5117 216 -42.6036 217 -42.1222 218 -40.8653 219 -41.7605 220 -42.1398 221 -41.8291 222 -42.1677 223 -43.0937 224 -42.8515 225 -42.1534 226 -42.0416 227 -42.2146 228 -42.1843 229 -39.3111 230 -38.5425 231 -38.8283 232 -38.6729 233 -38.7869 234 -39.3111 235 -39.0627 236 -38.5425 237 -38.8132 238 -38.8283 239 -38.6729 240 -38.7869 241 -38.8435 242 -39.0627 243 -38.8132 244 -38.8435 245 -96.5898 246 -96.3798 247 -97.0443 248 -96.8475 249 -96.6362 250 -96.5898 251 -97.4093 252 -96.3798 253 -96.9709 254 -97.0443 255 -96.8475 256 -96.6362 257 -96.2181 258 -97.4093 259 -96.9709 260 -96.2181 E-fermi : -3.5286 XC(G=0): -4.1962 alpha+bet : -3.4415 Fermi energy: -3.5285621491 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0138 2.00000 2 -32.0138 2.00000 3 -31.7792 2.00000 4 -31.7792 2.00000 5 -31.5719 2.00000 6 -31.5719 2.00000 7 -31.5578 2.00000 8 -31.5578 2.00000 9 -31.5464 2.00000 10 -31.5464 2.00000 11 -31.5106 2.00000 12 -31.5106 2.00000 13 -31.3984 2.00000 14 -31.3984 2.00000 15 -31.2683 2.00000 16 -31.2683 2.00000 17 -27.3306 2.00000 18 -27.3306 2.00000 19 -27.2596 2.00000 20 -27.2596 2.00000 21 -27.1843 2.00000 22 -27.1843 2.00000 23 -27.0650 2.00000 24 -27.0650 2.00000 25 -27.0275 2.00000 26 -27.0275 2.00000 27 -26.9224 2.00000 28 -26.9224 2.00000 29 -26.4402 2.00000 30 -26.4402 2.00000 31 -26.3879 2.00000 32 -26.3879 2.00000 33 -24.1103 2.00000 34 -24.1103 2.00000 35 -24.0102 2.00000 36 -24.0102 2.00000 37 -23.9598 2.00000 38 -23.9598 2.00000 39 -23.6179 2.00000 40 -23.6165 2.00000 41 -23.5591 2.00000 42 -23.5589 2.00000 43 -23.5545 2.00000 44 -23.5540 2.00000 45 -23.5353 2.00000 46 -23.5318 2.00000 47 -23.5185 2.00000 48 -23.5159 2.00000 49 -23.4347 2.00000 50 -23.4347 2.00000 51 -23.4286 2.00000 52 -23.4281 2.00000 53 -23.4030 2.00000 54 -23.4024 2.00000 55 -23.3909 2.00000 56 -23.3896 2.00000 57 -23.3666 2.00000 58 -23.3646 2.00000 59 -23.3616 2.00000 60 -23.3608 2.00000 61 -23.3135 2.00000 62 -23.3133 2.00000 63 -23.2495 2.00000 64 -23.2494 2.00000 65 -23.2229 2.00000 66 -23.2225 2.00000 67 -23.1958 2.00000 68 -23.1958 2.00000 69 -23.1487 2.00000 70 -23.1485 2.00000 71 -23.1170 2.00000 72 -23.1168 2.00000 73 -23.0851 2.00000 74 -23.0850 2.00000 75 -23.0651 2.00000 76 -23.0650 2.00000 77 -23.0450 2.00000 78 -23.0442 2.00000 79 -23.0056 2.00000 80 -23.0054 2.00000 81 -23.0023 2.00000 82 -23.0022 2.00000 83 -22.9708 2.00000 84 -22.9705 2.00000 85 -22.9624 2.00000 86 -22.9622 2.00000 87 -22.9116 2.00000 88 -22.9111 2.00000 89 -22.8896 2.00000 90 -22.8895 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0.035030 6.21297 10.78997 13.47211 -0.037457 -0.006353 -0.016730 0.35320 14.01510 12.13518 -0.022858 -0.058585 0.080543 1.06443 8.47025 11.80915 0.003733 0.005776 0.002341 6.66432 17.08031 13.82536 0.006926 0.015955 -0.026830 0.58360 1.13823 21.26561 0.004149 0.008569 -0.024761 1.27264 8.36501 13.35383 0.027335 0.034601 0.022175 6.29599 16.99647 12.31105 0.001844 -0.010592 -0.015052 0.72296 2.59472 20.64219 0.013128 -0.035264 -0.005085 2.44727 8.15660 9.01663 -0.011325 0.042583 0.007618 3.56883 7.19343 8.49690 -0.055859 0.007964 -0.003053 0.62174 24.36231 11.51014 0.005061 -0.020336 -0.009390 5.75602 14.25986 13.84382 0.026188 0.081780 0.017992 0.29195 24.37792 13.03260 -0.010352 -0.005909 0.011141 6.26946 12.78086 13.80296 -0.057188 0.032725 0.006653 5.07571 19.16040 18.35515 -0.028138 -0.019244 0.013229 -0.00911 21.56490 19.60935 -0.005544 -0.057446 -0.016923 4.76854 20.70556 18.55350 -0.017025 -0.017526 -0.025302 0.18518 19.96614 19.95470 0.031000 -0.038277 0.008299 5.94610 19.94855 11.32427 -0.024897 -0.017678 -0.045163 1.79075 5.41528 14.10358 0.003332 0.004295 0.007258 5.82002 12.93587 20.33067 -0.070773 -0.060351 0.031792 0.50969 14.97313 17.77300 0.055175 0.053448 0.009350 6.67255 21.24138 11.85748 0.010893 -0.038154 -0.007513 0.96758 4.12231 13.67685 0.006719 0.025774 -0.018368 6.36739 14.20712 21.16925 -0.004909 0.046362 -0.003074 -0.28582 14.32706 16.55442 -0.004613 0.026087 -0.053688 1.61155 20.56998 16.51365 -0.003283 -0.017868 -0.035396 6.08187 4.89949 8.96552 0.009722 -0.001165 -0.022223 1.48352 18.26291 19.66067 0.059397 -0.022663 -0.093582 4.80947 10.32057 18.40008 -0.040618 0.005790 0.005332 0.30127 20.77227 17.32369 0.017386 0.025691 0.018706 7.50223 4.63347 8.39046 -0.035452 -0.024040 -0.001629 0.32820 18.06198 20.64345 -0.000166 0.014660 0.029830 6.27233 9.80429 18.45190 0.007361 0.000955 -0.011710 6.67231 23.29024 13.72547 -0.008084 0.044233 -0.034077 0.33815 2.26408 11.45530 -0.082578 0.040538 -0.016772 -0.34142 12.04548 15.16047 0.010932 -0.003914 0.047479 5.15841 23.52292 13.47211 -0.037457 -0.006353 -0.016730 1.40775 1.28215 12.13518 -0.022858 -0.058585 0.080543 1.13623 12.55709 14.93221 -0.051531 -0.017344 0.023093 0.00988 21.20320 11.80915 0.003733 0.005776 0.002341 7.71888 4.34736 13.82536 0.006926 0.015955 -0.026830 -0.47095 13.87119 21.26561 0.004149 0.008569 -0.024761 6.50369 14.54867 16.76473 0.007068 -0.036938 0.032464 0.21809 21.09797 13.35383 0.027335 0.034601 0.022175 7.35055 4.26352 12.31105 0.001844 -0.010592 -0.015052 -0.33160 15.32768 20.64219 0.013128 -0.035264 -0.005085 6.14077 13.03846 17.02426 -0.004206 0.007679 -0.048916 1.39271 20.88956 9.01663 -0.011325 0.042583 0.007618 5.02334 17.47944 16.74206 0.007821 -0.021569 -0.017068 2.51427 19.92638 8.49690 -0.055859 0.007964 -0.003053 3.60228 18.08553 17.07910 0.006982 0.010868 0.011701 6.81058 1.52691 13.84382 0.026188 0.081780 0.017992 7.32402 0.04790 13.80296 -0.057188 0.032725 0.006653 6.13027 6.42745 18.35515 -0.028138 -0.019244 0.013229 1.04545 8.83195 19.60935 -0.005544 -0.057446 -0.016923 5.82310 7.97261 18.55350 -0.017025 -0.017526 -0.025302 1.23974 7.23319 19.95470 0.031000 -0.038277 0.008299 1.56425 2.24018 17.77300 0.055175 0.053448 0.009350 0.76874 1.59411 16.55442 -0.004613 0.026087 -0.053688 3.75491 23.05352 18.40008 -0.040618 0.005790 0.005332 5.21777 22.53724 18.45190 0.007361 0.000955 -0.011710 -1.39598 24.77843 15.16047 0.010932 -0.003914 0.047479 0.08167 25.29005 14.93221 -0.051531 -0.017344 0.023093 7.55825 1.81572 16.76473 0.007068 -0.036938 0.032464 7.19533 0.30550 17.02426 -0.004206 0.007679 -0.048916 6.07790 4.74649 16.74206 0.007821 -0.021569 -0.017068 4.65683 5.35257 17.07910 0.006982 0.010868 0.011701 8.84565 7.96359 9.16215 0.010380 0.001677 0.004786 4.68526 9.93244 10.31181 0.016790 -0.003735 -0.011277 5.79276 6.67114 14.09217 -0.008400 0.000181 -0.001134 1.90936 18.97967 11.29168 -0.012416 -0.010701 -0.020813 5.73402 2.70553 18.89963 0.011545 0.011815 -0.007565 7.79109 20.69654 9.16215 0.010380 0.001677 0.004786 -0.86248 17.44116 16.65855 0.006377 -0.021754 -0.006742 3.63070 22.66539 10.31181 0.016790 -0.003735 -0.011277 2.70780 15.67792 15.29480 0.014399 0.008377 0.003444 4.73821 19.40410 14.09217 -0.008400 0.000181 -0.001134 2.96392 6.24672 11.29168 -0.012416 -0.010701 -0.020813 4.67946 15.43848 18.89963 0.011545 0.011815 -0.007565 1.74090 12.70504 18.99101 0.014441 0.005147 0.000173 0.19208 4.70821 16.65855 0.006377 -0.021754 -0.006742 3.76236 2.94496 15.29480 0.014399 0.008377 0.003444 2.79546 -0.02791 18.99101 0.014441 0.005147 0.000173 1.58271 9.68713 10.30123 0.003127 0.007369 0.004335 7.66455 10.37892 11.12396 0.002129 0.019199 0.016893 3.06830 6.00806 15.56338 -0.010158 -0.004570 0.007170 4.70733 19.69821 9.70350 -0.006736 -0.011302 -0.003925 2.80020 3.62676 18.31344 -0.002536 -0.033652 0.001405 0.52815 22.42009 10.30123 0.003127 0.007369 0.004335 5.91116 16.08236 15.46422 0.018274 0.032806 -0.005231 6.60999 23.11188 11.12396 0.002129 0.019199 0.016893 -0.27099 14.90666 14.53310 0.023305 0.011559 0.016594 2.01374 18.74101 15.56338 -0.010158 -0.004570 0.007170 5.76189 6.96525 9.70350 -0.006736 -0.011302 -0.003925 1.74564 16.35972 18.31344 -0.002536 -0.033652 0.001405 4.37160 11.68674 20.03261 -0.014321 0.017110 0.008826 6.96572 3.34940 15.46422 0.018274 0.032806 -0.005231 0.78357 2.17371 14.53310 0.023305 0.011559 0.016594 3.31704 24.41970 20.03261 -0.014321 0.017110 0.008826 ----------------------------------------------------------------------------------- total drift: 0.005312 0.039163 -0.435590 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.0884320548 eV energy without entropy= -1371.0884320548 energy(sigma->0) = -1371.08843205 d Force = 0.1008016E-01[-0.906E-03, 0.211E-01] d Energy = 0.1033916E-01-0.259E-03 d Force =-0.2397722E+02[-0.239E+02,-0.240E+02] d Ewald =-0.2397720E+02-0.171E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.3979854E-02 (-0.5132661E-01) number of electron 1119.9999916 magnetization augmentation part 70.0825458 magnetization free energy = -0.135025522581E+04 energy without entropy= -0.135025522581E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1058536E-02 (-0.1178085E-02) number of electron 1119.9999916 magnetization augmentation part 70.0827053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0397 1.0397 free energy = -0.135025628435E+04 energy without entropy= -0.135025628435E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.5521592E-04 (-0.2627005E-04) number of electron 1119.9999916 magnetization augmentation part 70.0827053 magnetization free energy = -0.135025622913E+04 energy without entropy= -0.135025622913E+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 -43.3803 2 -42.7677 3 -43.3803 4 -42.8237 5 -42.9136 6 -42.8851 7 -42.8595 8 -42.7677 9 -42.6060 10 -42.8237 11 -42.9136 12 -42.9646 13 -42.8851 14 -42.8595 15 -42.6060 16 -42.9646 17 -98.1058 18 -98.9169 19 -98.7105 20 -98.0187 21 -98.1058 22 -98.5914 23 -98.8531 24 -98.9169 25 -98.7105 26 -98.0187 27 -98.8165 28 -98.5914 29 -98.8531 30 -98.6700 31 -98.8165 32 -98.6700 33 -77.7050 34 -77.9308 35 -77.9119 36 -77.2497 37 -78.7917 38 -77.7050 39 -78.1577 40 -78.5166 41 -78.4164 42 -78.3644 43 -77.6223 44 -78.4314 45 -78.3795 46 -77.2637 47 -78.5785 48 -78.0273 49 -77.8621 50 -77.9308 51 -78.2844 52 -78.4312 53 -77.9119 54 -78.2697 55 -78.5945 56 -78.4639 57 -78.3031 58 -77.7563 59 -77.2497 60 -77.9123 61 -78.1743 62 -78.9126 63 -78.6863 64 -78.8153 65 -78.8469 66 -78.6025 67 -78.4189 68 -77.8158 69 -78.7917 70 -79.2484 71 -79.3893 72 -78.6330 73 -78.7177 74 -78.9393 75 -77.7577 76 -78.1577 77 -78.5166 78 -78.2277 79 -78.4164 80 -78.3644 81 -77.6223 82 -78.3426 83 -78.4314 84 -78.3795 85 -77.2637 86 -78.3692 87 -78.5785 88 -78.0273 89 -77.8621 90 -78.4688 91 -78.2844 92 -78.4312 93 -78.3581 94 -78.2697 95 -78.5945 96 -78.3770 97 -78.4639 98 -78.3031 99 -77.7563 100 -78.3144 101 -77.9123 102 -78.1743 103 -77.9950 104 -78.9126 105 -78.8844 106 -78.4460 107 -78.5113 108 -78.6863 109 -78.8153 110 -78.8469 111 -78.6375 112 -78.6025 113 -78.4189 114 -77.8158 115 -78.7346 116 -79.2484 117 -79.3893 118 -79.4256 119 -78.6330 120 -78.7177 121 -78.9393 122 -78.6453 123 -77.7577 124 -78.6328 125 -78.2277 126 -78.3426 127 -78.3692 128 -78.4688 129 -78.3581 130 -78.3770 131 -78.3144 132 -77.9950 133 -78.8844 134 -78.4460 135 -78.5113 136 -78.6375 137 -78.7346 138 -79.4256 139 -78.6453 140 -78.6328 141 -42.5789 142 -42.1309 143 -42.1565 144 -42.5245 145 -42.0161 146 -42.1062 147 -41.4742 148 -41.7228 149 -42.2075 150 -42.9612 151 -41.9397 152 -41.9303 153 -41.5897 154 -42.3063 155 -41.7563 156 -41.0812 157 -42.5789 158 -42.8378 159 -42.8151 160 -42.1309 161 -42.5549 162 -42.8344 163 -41.6857 164 -42.1778 165 -43.0591 166 -42.1731 167 -42.1130 168 -41.5731 169 -41.4693 170 -41.7316 171 -42.1565 172 -42.5540 173 -42.5245 174 -42.4864 175 -41.5092 176 -42.6080 177 -42.1236 178 -40.8665 179 -42.0161 180 -42.1062 181 -41.4742 182 -41.7511 183 -41.7228 184 -42.2075 185 -42.9612 186 -42.1347 187 -41.9397 188 -41.9303 189 -41.5897 190 -41.8261 191 -42.3063 192 -41.7563 193 -41.0812 194 -42.1658 195 -42.8378 196 -42.8151 197 -43.0926 198 -42.5549 199 -42.8344 200 -42.8516 201 -41.6857 202 -42.1778 203 -43.0591 204 -42.1506 205 -42.1731 206 -42.1130 207 -41.5731 208 -42.0343 209 -41.4693 210 -42.2093 211 -41.7316 212 -42.1813 213 -42.5540 214 -42.4864 215 -41.5092 216 -42.6080 217 -42.1236 218 -40.8665 219 -41.7511 220 -42.1347 221 -41.8261 222 -42.1658 223 -43.0926 224 -42.8516 225 -42.1506 226 -42.0343 227 -42.2093 228 -42.1813 229 -39.3125 230 -38.5432 231 -38.8257 232 -38.6730 233 -38.7861 234 -39.3125 235 -39.0612 236 -38.5432 237 -38.8118 238 -38.8257 239 -38.6730 240 -38.7861 241 -38.8427 242 -39.0612 243 -38.8118 244 -38.8427 245 -96.5901 246 -96.3787 247 -97.0437 248 -96.8475 249 -96.6373 250 -96.5901 251 -97.4078 252 -96.3787 253 -96.9694 254 -97.0437 255 -96.8475 256 -96.6373 257 -96.2178 258 -97.4078 259 -96.9694 260 -96.2178 E-fermi : -3.5290 XC(G=0): -4.1959 alpha+bet : -3.4415 Fermi energy: -3.5289549433 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0152 2.00000 2 -32.0152 2.00000 3 -31.7777 2.00000 4 -31.7777 2.00000 5 -31.5712 2.00000 6 -31.5712 2.00000 7 -31.5553 2.00000 8 -31.5553 2.00000 9 -31.5449 2.00000 10 -31.5449 2.00000 11 -31.5098 2.00000 12 -31.5098 2.00000 13 -31.3985 2.00000 14 -31.3985 2.00000 15 -31.2690 2.00000 16 -31.2690 2.00000 17 -27.3276 2.00000 18 -27.3276 2.00000 19 -27.2575 2.00000 20 -27.2575 2.00000 21 -27.1839 2.00000 22 -27.1839 2.00000 23 -27.0632 2.00000 24 -27.0632 2.00000 25 -27.0272 2.00000 26 -27.0272 2.00000 27 -26.9206 2.00000 28 -26.9206 2.00000 29 -26.4417 2.00000 30 -26.4417 2.00000 31 -26.3884 2.00000 32 -26.3884 2.00000 33 -24.1096 2.00000 34 -24.1096 2.00000 35 -24.0035 2.00000 36 -24.0035 2.00000 37 -23.9556 2.00000 38 -23.9556 2.00000 39 -23.6148 2.00000 40 -23.6133 2.00000 41 -23.5579 2.00000 42 -23.5576 2.00000 43 -23.5533 2.00000 44 -23.5527 2.00000 45 -23.5326 2.00000 46 -23.5292 2.00000 47 -23.5147 2.00000 48 -23.5122 2.00000 49 -23.4358 2.00000 50 -23.4357 2.00000 51 -23.4254 2.00000 52 -23.4248 2.00000 53 -23.4012 2.00000 54 -23.4006 2.00000 55 -23.3901 2.00000 56 -23.3888 2.00000 57 -23.3637 2.00000 58 -23.3623 2.00000 59 -23.3582 2.00000 60 -23.3579 2.00000 61 -23.3114 2.00000 62 -23.3112 2.00000 63 -23.2431 2.00000 64 -23.2430 2.00000 65 -23.2214 2.00000 66 -23.2211 2.00000 67 -23.1956 2.00000 68 -23.1956 2.00000 69 -23.1487 2.00000 70 -23.1484 2.00000 71 -23.1149 2.00000 72 -23.1148 2.00000 73 -23.0817 2.00000 74 -23.0816 2.00000 75 -23.0614 2.00000 76 -23.0613 2.00000 77 -23.0444 2.00000 78 -23.0435 2.00000 79 -23.0055 2.00000 80 -23.0053 2.00000 81 -22.9987 2.00000 82 -22.9986 2.00000 83 -22.9705 2.00000 84 -22.9702 2.00000 85 -22.9610 2.00000 86 -22.9608 2.00000 87 -22.9120 2.00000 88 -22.9115 2.00000 89 -22.8906 2.00000 90 -22.8903 2.00000 91 -22.8886 2.00000 92 -22.8874 2.00000 93 -22.8578 2.00000 94 -22.8573 2.00000 95 -22.8456 2.00000 96 -22.8455 2.00000 97 -22.7982 2.00000 98 -22.7982 2.00000 99 -22.7751 2.00000 100 -22.7750 2.00000 101 -22.7620 2.00000 102 -22.7619 2.00000 103 -22.7232 2.00000 104 -22.7231 2.00000 105 -22.7110 2.00000 106 -22.7109 2.00000 107 -22.6491 2.00000 108 -22.6490 2.00000 109 -22.4564 2.00000 110 -22.4561 2.00000 111 -22.4441 2.00000 112 -22.4441 2.00000 113 -22.3462 2.00000 114 -22.3462 2.00000 115 -22.2912 2.00000 116 -22.2912 2.00000 117 -22.2858 2.00000 118 -22.2858 2.00000 119 -22.1713 2.00000 120 -22.1713 2.00000 121 -22.1141 2.00000 122 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17.36642 8.39012 -0.027283 -0.024476 -0.001103 1.38262 5.32917 20.64383 -0.009901 0.004881 0.032582 8.64942 0.26075 10.51629 0.019805 0.000306 -0.004308 7.72660 10.55933 13.72395 -0.005508 0.041978 -0.033843 -0.71814 14.99581 11.45337 -0.061825 0.030542 -0.018338 7.11683 0.32784 10.85150 -0.083853 -0.093718 0.033078 6.21225 10.78997 13.47174 -0.032108 -0.004708 -0.010236 0.35150 14.01397 12.13522 -0.027474 -0.047063 0.063135 1.06483 8.47044 11.80931 0.002580 0.002915 0.005425 6.66482 17.08047 13.82539 0.006127 0.014199 -0.022378 0.58335 1.13740 21.26517 0.001337 0.012755 -0.015465 1.27270 8.36543 13.35403 0.024835 0.030010 0.017566 6.29686 16.99635 12.31089 0.006209 -0.005604 -0.008274 0.72306 2.59515 20.64184 0.010875 -0.039356 0.004483 2.44702 8.15709 9.01684 -0.017879 0.036244 0.007242 3.56676 7.19369 8.49635 -0.053675 0.001238 -0.005814 0.62292 24.36199 11.50996 0.000509 -0.022552 -0.003235 5.75740 14.26011 13.84279 0.022109 0.074342 0.011030 0.29191 24.37886 13.03314 -0.009495 -0.007722 0.003435 6.26748 12.78024 13.80649 -0.051653 0.024381 0.006675 5.07541 19.16051 18.35492 -0.024166 -0.018278 0.015738 -0.00904 21.56514 19.60938 0.000211 -0.051833 -0.017012 4.76848 20.70532 18.55336 -0.019027 -0.011399 -0.025819 0.18524 19.96587 19.95418 0.033315 -0.036493 0.009816 5.94626 19.94842 11.32385 -0.019282 -0.013884 -0.037764 1.79145 5.41514 14.10363 0.001947 0.005370 0.006745 5.81994 12.93633 20.33141 -0.061245 -0.053485 0.027748 0.51033 14.97317 17.77315 0.043426 0.038394 0.004874 6.67296 21.24118 11.85705 0.010030 -0.030469 -0.006757 0.96794 4.12255 13.67671 0.006454 0.025327 -0.018293 6.36691 14.20880 21.16818 -0.001884 0.045735 -0.006359 -0.28534 14.32745 16.55394 -0.004532 0.024928 -0.046613 1.61132 20.56974 16.51331 -0.005231 -0.017404 -0.033044 6.08234 4.89957 8.96473 0.010451 -0.006796 -0.022214 1.48364 18.26275 19.66112 0.053869 -0.018883 -0.086323 4.80916 10.32060 18.39963 -0.032570 0.000310 0.001523 0.30117 20.77258 17.32390 0.017495 0.022876 0.019354 7.50251 4.63347 8.39012 -0.027283 -0.024476 -0.001103 0.32806 18.06213 20.64383 -0.009901 0.004881 0.032582 6.27255 9.80436 18.45178 0.001404 0.000831 -0.013975 6.67204 23.29228 13.72395 -0.005508 0.041978 -0.033843 0.33641 2.26285 11.45337 -0.061825 0.030542 -0.018338 -0.34172 12.04508 15.16262 0.008678 -0.006168 0.045969 5.15769 23.52293 13.47174 -0.032108 -0.004708 -0.010236 1.40606 1.28102 12.13522 -0.027474 -0.047063 0.063135 1.13466 12.55789 14.93298 -0.044660 -0.013758 0.022419 0.01027 21.20340 11.80931 0.002580 0.002915 0.005425 7.71938 4.34752 13.82539 0.006127 0.014199 -0.022378 -0.47121 13.87036 21.26517 0.001337 0.012755 -0.015465 6.50393 14.55000 16.76490 0.003145 -0.043363 0.028189 0.21814 21.09839 13.35403 0.024835 0.030010 0.017566 7.35142 4.26340 12.31089 0.006209 -0.005604 -0.008274 -0.33150 15.32810 20.64184 0.010875 -0.039356 0.004483 6.14093 13.03819 17.02389 0.000786 0.025278 -0.049196 1.39246 20.89004 9.01684 -0.017879 0.036244 0.007242 5.02316 17.47954 16.74191 0.003980 -0.017193 -0.009529 2.51220 19.92664 8.49635 -0.053675 0.001238 -0.005814 3.60197 18.08533 17.07992 0.012312 0.010266 0.013346 6.81196 1.52715 13.84279 0.022109 0.074342 0.011030 7.32204 0.04728 13.80649 -0.051653 0.024381 0.006675 6.12997 6.42755 18.35492 -0.024166 -0.018278 0.015738 1.04552 8.83219 19.60938 0.000211 -0.051833 -0.017012 5.82303 7.97236 18.55336 -0.019027 -0.011399 -0.025819 1.23980 7.23292 19.95418 0.033315 -0.036493 0.009816 1.56489 2.24021 17.77315 0.043426 0.038394 0.004874 0.76922 1.59449 16.55394 -0.004532 0.024928 -0.046613 3.75460 23.05356 18.39963 -0.032570 0.000310 0.001523 5.21799 22.53732 18.45178 0.001404 0.000831 -0.013975 -1.39628 24.77803 15.16262 0.008678 -0.006168 0.045969 0.08011 25.29085 14.93298 -0.044660 -0.013758 0.022419 7.55849 1.81704 16.76490 0.003145 -0.043363 0.028189 7.19549 0.30523 17.02389 0.000786 0.025278 -0.049196 6.07772 4.74658 16.74191 0.003980 -0.017193 -0.009529 4.65652 5.35238 17.07992 0.012312 0.010266 0.013346 8.84589 7.96310 9.16232 0.009687 0.003395 0.002691 4.68541 9.93238 10.31151 0.017667 -0.004949 -0.008835 5.79292 6.67103 14.09195 -0.007410 0.000450 -0.001338 1.90958 18.97956 11.29160 -0.011356 -0.010812 -0.018502 5.73392 2.70538 18.89965 0.011267 0.009985 -0.009377 7.79133 20.69605 9.16232 0.009687 0.003395 0.002691 -0.86174 17.44128 16.65896 0.004348 -0.021870 -0.007154 3.63086 22.66534 10.31151 0.017667 -0.004949 -0.008835 2.70822 15.67788 15.29483 0.014917 0.008555 0.003050 4.73836 19.40399 14.09195 -0.007410 0.000450 -0.001338 2.96414 6.24661 11.29160 -0.011356 -0.010812 -0.018502 4.67936 15.43834 18.89965 0.011267 0.009985 -0.009377 1.74111 12.70480 18.99097 0.014497 0.006175 0.000820 0.19282 4.70833 16.65896 0.004348 -0.021870 -0.007154 3.76278 2.94492 15.29483 0.014917 0.008555 0.003050 2.79566 -0.02816 18.99097 0.014497 0.006175 0.000820 1.58271 9.68776 10.30136 0.003756 0.006107 0.003554 7.66457 10.37901 11.12432 0.002511 0.019618 0.014726 3.06859 6.00792 15.56359 -0.010550 -0.004091 0.007501 4.70709 19.69806 9.70312 -0.006025 -0.011203 -0.003588 2.80025 3.62593 18.31353 -0.002435 -0.031339 0.002420 0.52815 22.42071 10.30136 0.003756 0.006107 0.003554 5.91178 16.08351 15.46457 0.017073 0.032311 -0.005145 6.61001 23.11196 11.12432 0.002511 0.019618 0.014726 -0.27068 14.90709 14.53334 0.023220 0.010807 0.015736 2.01403 18.74087 15.56359 -0.010550 -0.004091 0.007501 5.76165 6.96510 9.70312 -0.006025 -0.011203 -0.003588 1.74569 16.35889 18.31353 -0.002435 -0.031339 0.002420 4.37174 11.68687 20.03259 -0.013104 0.018092 0.009682 6.96634 3.35056 15.46457 0.017073 0.032311 -0.005145 0.78388 2.17413 14.53334 0.023220 0.010807 0.015736 3.31718 24.41982 20.03259 -0.013104 0.018092 0.009682 ----------------------------------------------------------------------------------- total drift: 0.006904 0.024262 -0.461694 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.0935833730 eV energy without entropy= -1371.0935833729 energy(sigma->0) = -1371.09358337 d Force = 0.5120002E-02[ 0.447E-02, 0.577E-02] d Energy = 0.5151318E-02-0.313E-04 d Force =-0.5728952E+01[-0.572E+01,-0.574E+01] d Ewald =-0.5728950E+01-0.151E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005151 1 .order -0.005120 -0.005768 -0.004472 (g-gl).g = 0.671E-01 g.g = 0.576E-01 gl.gl = 0.377E-01 g(Force) = 0.576E-01 g(Stress)= 0.000E+00 ortho =-0.130E-02 gamma = 1.77968 trial = 0.10434 opt step = 0.41737 (harmonic = 0.46458) maximal distance =0.01413228 next E = -1371.101272 (d E = -0.01284) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7261554E-03 (-0.4605465E+00) number of electron 1119.9999935 magnetization augmentation part 70.0784941 magnetization free energy = -0.135025555819E+04 energy without entropy= -0.135025555819E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8887404E-02 (-0.1015750E-01) number of electron 1119.9999935 magnetization augmentation part 70.0788987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0265 1.0265 free energy = -0.135026444560E+04 energy without entropy= -0.135026444560E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.5635207E-03 (-0.2699397E-03) number of electron 1119.9999935 magnetization augmentation part 70.0787909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 1.0737 1.6697 free energy = -0.135026388208E+04 energy without entropy= -0.135026388208E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1479249E-03 (-0.1319765E-03) number of electron 1119.9999935 magnetization augmentation part 70.0786443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 2.0853 0.9614 0.9614 free energy = -0.135026373415E+04 energy without entropy= -0.135026373415E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.2774192E-05 (-0.2169389E-04) number of electron 1119.9999935 magnetization augmentation part 70.0786443 magnetization free energy = -0.135026373693E+04 energy without entropy= -0.135026373693E+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 -43.3759 2 -42.7581 3 -43.3759 4 -42.8283 5 -42.9172 6 -42.8876 7 -42.8530 8 -42.7581 9 -42.6007 10 -42.8283 11 -42.9172 12 -42.9611 13 -42.8876 14 -42.8530 15 -42.6007 16 -42.9611 17 -98.1115 18 -98.9090 19 -98.7135 20 -98.0168 21 -98.1115 22 -98.5863 23 -98.8460 24 -98.9090 25 -98.7135 26 -98.0168 27 -98.8179 28 -98.5863 29 -98.8460 30 -98.6642 31 -98.8179 32 -98.6642 33 -77.7049 34 -77.9383 35 -77.9119 36 -77.2634 37 -78.8017 38 -77.7049 39 -78.1552 40 -78.5115 41 -78.4127 42 -78.3604 43 -77.6215 44 -78.4164 45 -78.3939 46 -77.2909 47 -78.5824 48 -78.0119 49 -77.8471 50 -77.9383 51 -78.2801 52 -78.4172 53 -77.9119 54 -78.2670 55 -78.5952 56 -78.4454 57 -78.3131 58 -77.7414 59 -77.2634 60 -77.9017 61 -78.1654 62 -78.9009 63 -78.6804 64 -78.8059 65 -78.8460 66 -78.6033 67 -78.4125 68 -77.8274 69 -78.8017 70 -79.2313 71 -79.3791 72 -78.6249 73 -78.7085 74 -78.9290 75 -77.7673 76 -78.1552 77 -78.5115 78 -78.2271 79 -78.4127 80 -78.3604 81 -77.6215 82 -78.3451 83 -78.4164 84 -78.3939 85 -77.2909 86 -78.3707 87 -78.5824 88 -78.0119 89 -77.8471 90 -78.4750 91 -78.2801 92 -78.4172 93 -78.3480 94 -78.2670 95 -78.5952 96 -78.3784 97 -78.4454 98 -78.3131 99 -77.7414 100 -78.3104 101 -77.9017 102 -78.1654 103 -77.9813 104 -78.9009 105 -78.8834 106 -78.4448 107 -78.5135 108 -78.6804 109 -78.8059 110 -78.8460 111 -78.6204 112 -78.6033 113 -78.4125 114 -77.8274 115 -78.7359 116 -79.2313 117 -79.3791 118 -79.4224 119 -78.6249 120 -78.7085 121 -78.9290 122 -78.6318 123 -77.7673 124 -78.6266 125 -78.2271 126 -78.3451 127 -78.3707 128 -78.4750 129 -78.3480 130 -78.3784 131 -78.3104 132 -77.9813 133 -78.8834 134 -78.4448 135 -78.5135 136 -78.6204 137 -78.7359 138 -79.4224 139 -78.6318 140 -78.6266 141 -42.5932 142 -42.1324 143 -42.1440 144 -42.5122 145 -42.0044 146 -42.0966 147 -41.4642 148 -41.7236 149 -42.1989 150 -42.9580 151 -41.9360 152 -41.9232 153 -41.5926 154 -42.3084 155 -41.7485 156 -41.1025 157 -42.5932 158 -42.8230 159 -42.7883 160 -42.1324 161 -42.5316 162 -42.8119 163 -41.6773 164 -42.1742 165 -43.0563 166 -42.1587 167 -42.1005 168 -41.5644 169 -41.4702 170 -41.7449 171 -42.1440 172 -42.5457 173 -42.5122 174 -42.4820 175 -41.5010 176 -42.6157 177 -42.1278 178 -40.8682 179 -42.0044 180 -42.0966 181 -41.4642 182 -41.7191 183 -41.7236 184 -42.1989 185 -42.9580 186 -42.1138 187 -41.9360 188 -41.9232 189 -41.5926 190 -41.8212 191 -42.3084 192 -41.7485 193 -41.1025 194 -42.1626 195 -42.8230 196 -42.7883 197 -43.0848 198 -42.5316 199 -42.8119 200 -42.8523 201 -41.6773 202 -42.1742 203 -43.0563 204 -42.1369 205 -42.1587 206 -42.1005 207 -41.5644 208 -42.0139 209 -41.4702 210 -42.1932 211 -41.7449 212 -42.1728 213 -42.5457 214 -42.4820 215 -41.5010 216 -42.6157 217 -42.1278 218 -40.8682 219 -41.7191 220 -42.1138 221 -41.8212 222 -42.1626 223 -43.0848 224 -42.8523 225 -42.1369 226 -42.0139 227 -42.1932 228 -42.1728 229 -39.3138 230 -38.5457 231 -38.8136 232 -38.6715 233 -38.7864 234 -39.3138 235 -39.0526 236 -38.5457 237 -38.8047 238 -38.8136 239 -38.6715 240 -38.7864 241 -38.8391 242 -39.0526 243 -38.8047 244 -38.8391 245 -96.5890 246 -96.3741 247 -97.0402 248 -96.8470 249 -96.6406 250 -96.5890 251 -97.4007 252 -96.3741 253 -96.9643 254 -97.0402 255 -96.8470 256 -96.6406 257 -96.2198 258 -97.4007 259 -96.9643 260 -96.2198 E-fermi : -3.4091 XC(G=0): -4.1924 alpha+bet : -3.4415 Fermi energy: -3.4090891178 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0164 2.00000 2 -32.0164 2.00000 3 -31.7692 2.00000 4 -31.7692 2.00000 5 -31.5676 2.00000 6 -31.5676 2.00000 7 -31.5435 2.00000 8 -31.5435 2.00000 9 -31.5378 2.00000 10 -31.5378 2.00000 11 -31.5101 2.00000 12 -31.5101 2.00000 13 -31.3970 2.00000 14 -31.3970 2.00000 15 -31.2713 2.00000 16 -31.2713 2.00000 17 -27.3174 2.00000 18 -27.3174 2.00000 19 -27.2513 2.00000 20 -27.2513 2.00000 21 -27.1835 2.00000 22 -27.1835 2.00000 23 -27.0576 2.00000 24 -27.0576 2.00000 25 -27.0267 2.00000 26 -27.0267 2.00000 27 -26.9155 2.00000 28 -26.9155 2.00000 29 -26.4480 2.00000 30 -26.4480 2.00000 31 -26.3902 2.00000 32 -26.3902 2.00000 33 -24.1069 2.00000 34 -24.1069 2.00000 35 -23.9829 2.00000 36 -23.9829 2.00000 37 -23.9402 2.00000 38 -23.9401 2.00000 39 -23.6046 2.00000 40 -23.6030 2.00000 41 -23.5546 2.00000 42 -23.5545 2.00000 43 -23.5502 2.00000 44 -23.5493 2.00000 45 -23.5235 2.00000 46 -23.5207 2.00000 47 -23.5022 2.00000 48 -23.4999 2.00000 49 -23.4408 2.00000 50 -23.4408 2.00000 51 -23.4152 2.00000 52 -23.4144 2.00000 53 -23.3942 2.00000 54 -23.3935 2.00000 55 -23.3877 2.00000 56 -23.3866 2.00000 57 -23.3559 2.00000 58 -23.3556 2.00000 59 -23.3462 2.00000 60 -23.3455 2.00000 61 -23.3034 2.00000 62 -23.3031 2.00000 63 -23.2206 2.00000 64 -23.2205 2.00000 65 -23.2149 2.00000 66 -23.2146 2.00000 67 -23.1909 2.00000 68 -23.1909 2.00000 69 -23.1495 2.00000 70 -23.1491 2.00000 71 -23.1096 2.00000 72 -23.1094 2.00000 73 -23.0688 2.00000 74 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0.048463 -0.018286 -0.005503 7.72577 10.56544 13.71940 0.000594 0.036610 -0.032977 -0.72334 14.99213 11.44759 -0.000741 -0.001266 -0.024632 7.11837 0.32694 10.85045 -0.059042 -0.073517 0.025927 6.21011 10.78999 13.47062 -0.017376 0.000481 0.007372 0.34641 14.01057 12.13535 -0.042891 -0.014456 0.009353 1.06600 8.47103 11.80979 -0.000497 -0.006277 0.015553 6.66632 17.08095 13.82549 0.004050 0.007522 -0.004673 0.58260 1.13491 21.26388 -0.005938 0.025718 0.010670 1.27288 8.36670 13.35464 0.017199 0.015775 0.002719 6.29948 16.99599 12.31038 0.019023 0.008230 0.010672 0.72338 2.59643 20.64077 0.004727 -0.053115 0.032631 2.44627 8.15854 9.01746 -0.038327 0.022653 0.008423 3.56055 7.19446 8.49470 -0.046088 -0.018219 -0.012983 0.62645 24.36101 11.50943 -0.012006 -0.029036 0.014624 5.76154 14.26086 13.83969 0.009142 0.046836 -0.012166 0.29178 24.38170 13.03477 -0.005229 -0.011342 -0.021969 6.26155 12.77838 13.81709 -0.037356 0.000253 0.007038 5.07451 19.16082 18.35422 -0.012018 -0.015875 0.021807 -0.00884 21.56585 19.60948 0.017085 -0.035037 -0.017812 4.76827 20.70459 18.55294 -0.024607 0.007039 -0.027847 0.18544 19.96507 19.95264 0.038495 -0.028649 0.013059 5.94675 19.94804 11.32262 -0.002039 -0.002154 -0.015566 1.79355 5.41474 14.10380 -0.001437 0.008654 0.004558 5.81971 12.93770 20.33362 -0.031832 -0.033228 0.016441 0.51224 14.97327 17.77358 0.007379 -0.007347 -0.009124 6.67418 21.24056 11.85576 0.007795 -0.007057 -0.004400 0.96901 4.12329 13.67629 0.006523 0.027596 -0.018822 6.36549 14.21383 21.16499 0.007777 0.045643 -0.013995 -0.28391 14.32861 16.55251 -0.002754 0.021483 -0.023931 1.61061 20.56905 16.51228 -0.010762 -0.016169 -0.026013 6.08376 4.89981 8.96237 0.013640 -0.023469 -0.022467 1.48398 18.26226 19.66247 0.034571 -0.005505 -0.062138 4.80822 10.32070 18.39829 -0.007548 -0.015799 -0.010555 0.30087 20.77349 17.32452 0.019246 0.015085 0.021928 7.50332 4.63346 8.38912 0.000921 -0.024430 -0.000612 0.32764 18.06259 20.64495 -0.038580 -0.022768 0.040669 6.27319 9.80458 18.45144 -0.016086 0.001023 -0.021164 6.67121 23.29840 13.71940 0.000594 0.036610 -0.032977 0.33122 2.25918 11.44759 -0.000741 -0.001266 -0.024632 -0.34263 12.04388 15.16907 0.002751 -0.014532 0.043703 5.15555 23.52294 13.47062 -0.017376 0.000481 0.007372 1.40097 1.27762 12.13535 -0.042891 -0.014456 0.009353 1.12998 12.56030 14.93529 -0.026567 -0.005021 0.021015 0.01144 21.20398 11.80979 -0.000497 -0.006277 0.015553 7.72088 4.34800 13.82549 0.004050 0.007522 -0.004673 -0.47196 13.86787 21.26388 -0.005938 0.025718 0.010670 6.50468 14.55396 16.76542 -0.007352 -0.064375 0.018649 0.21832 21.09966 13.35464 0.017199 0.015775 0.002719 7.35404 4.26303 12.31038 0.019023 0.008230 0.010672 -0.33117 15.32939 20.64077 0.004727 -0.053115 0.032631 6.14141 13.03738 17.02277 0.019131 0.083726 -0.047955 1.39171 20.89149 9.01746 -0.038327 0.022653 0.008423 5.02261 17.47983 16.74144 -0.006463 -0.004452 0.010896 2.50599 19.92742 8.49470 -0.046088 -0.018219 -0.012983 3.60104 18.08475 17.08236 0.027316 0.008857 0.017279 6.81610 1.52790 13.83969 0.009142 0.046836 -0.012166 7.31611 0.04543 13.81709 -0.037356 0.000253 0.007038 6.12907 6.42786 18.35422 -0.012018 -0.015875 0.021807 1.04572 8.83290 19.60948 0.017085 -0.035037 -0.017812 5.82283 7.97163 18.55294 -0.024607 0.007039 -0.027847 1.24000 7.23212 19.95264 0.038495 -0.028649 0.013059 1.56680 2.24031 17.77358 0.007379 -0.007347 -0.009124 0.77065 1.59566 16.55251 -0.002754 0.021483 -0.023931 3.75366 23.05366 18.39829 -0.007548 -0.015799 -0.010555 5.21863 22.53754 18.45144 -0.016086 0.001023 -0.021164 -1.39719 24.77683 15.16907 0.002751 -0.014532 0.043703 0.07542 25.29326 14.93529 -0.026567 -0.005021 0.021015 7.55924 1.82101 16.76542 -0.007352 -0.064375 0.018649 7.19597 0.30443 17.02277 0.019131 0.083726 -0.047955 6.07716 4.74688 16.74144 -0.006463 -0.004452 0.010896 4.65560 5.35179 17.08236 0.027316 0.008857 0.017279 8.84659 7.96162 9.16285 0.011958 0.002650 0.002868 4.68588 9.93223 10.31060 0.020013 -0.007539 -0.003828 5.79337 6.67071 14.09130 -0.004989 0.004057 0.000251 1.91026 18.97924 11.29137 -0.009585 -0.011288 -0.011380 5.73362 2.70495 18.89971 0.013686 0.007977 -0.016517 7.79203 20.69458 9.16285 0.011958 0.002650 0.002868 -0.85951 17.44164 16.66018 -0.000758 -0.021960 -0.007328 3.63132 22.66518 10.31060 0.020013 -0.007539 -0.003828 2.70949 15.67776 15.29493 0.018524 0.006868 0.003486 4.73881 19.40367 14.09130 -0.004989 0.004057 0.000251 2.96482 6.24628 11.29137 -0.009585 -0.011288 -0.011380 4.67906 15.43790 18.89971 0.013686 0.007977 -0.016517 1.74173 12.70405 18.99086 0.013840 0.008777 -0.000256 0.19505 4.70868 16.66018 -0.000758 -0.021960 -0.007328 3.76405 2.94481 15.29493 0.018524 0.006868 0.003486 2.79629 -0.02891 18.99086 0.013840 0.008777 -0.000256 1.58270 9.68963 10.30175 0.006175 0.005361 0.001525 7.66461 10.37927 11.12538 0.003709 0.022105 0.008863 3.06946 6.00750 15.56419 -0.009477 -0.002408 0.010402 4.70637 19.69761 9.70199 -0.004626 -0.010458 -0.003802 2.80041 3.62344 18.31379 0.000223 -0.024647 0.007483 0.52814 22.42258 10.30175 0.006175 0.005361 0.001525 5.91365 16.08696 15.46563 0.015255 0.032976 -0.005880 6.61005 23.11222 11.12538 0.003709 0.022105 0.008863 -0.26975 14.90836 14.53405 0.024619 0.010487 0.011803 2.01490 18.74045 15.56419 -0.009477 -0.002408 0.010402 5.76092 6.96466 9.70199 -0.004626 -0.010458 -0.003802 1.74586 16.35640 18.31379 0.000223 -0.024647 0.007483 4.37217 11.68724 20.03252 -0.007988 0.022108 0.012227 6.96821 3.35401 15.46563 0.015255 0.032976 -0.005880 0.78481 2.17540 14.53405 0.024619 0.010487 0.011803 3.31761 24.42020 20.03252 -0.007988 0.022108 0.012227 ----------------------------------------------------------------------------------- total drift: -0.091770 -0.080146 -0.486195 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1015645572 eV energy without entropy= -1371.1015645572 energy(sigma->0) = -1371.10156456 d Force = 0.7880924E-02[ 0.234E-02, 0.134E-01] d Energy = 0.7981184E-02-0.100E-03 d Force =-0.1710838E+02[-0.170E+02,-0.172E+02] d Ewald =-0.1710836E+02-0.214E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.2176387E-03 (-0.2070037E-01) number of electron 1119.9999938 magnetization augmentation part 70.0777069 magnetization free energy = -0.135026351651E+04 energy without entropy= -0.135026351651E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4256621E-03 (-0.4762490E-03) number of electron 1119.9999938 magnetization augmentation part 70.0777817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0566 1.0566 free energy = -0.135026394218E+04 energy without entropy= -0.135026394218E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2379244E-04 (-0.9226943E-05) number of electron 1119.9999938 magnetization augmentation part 70.0777817 magnetization free energy = -0.135026391838E+04 energy without entropy= -0.135026391838E+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 -43.3750 2 -42.7556 3 -43.3750 4 -42.8286 5 -42.9179 6 -42.8881 7 -42.8514 8 -42.7556 9 -42.5992 10 -42.8286 11 -42.9179 12 -42.9599 13 -42.8881 14 -42.8514 15 -42.5992 16 -42.9599 17 -98.1127 18 -98.9067 19 -98.7135 20 -98.0170 21 -98.1127 22 -98.5849 23 -98.8443 24 -98.9067 25 -98.7135 26 -98.0170 27 -98.8176 28 -98.5849 29 -98.8443 30 -98.6629 31 -98.8176 32 -98.6629 33 -77.7042 34 -77.9412 35 -77.9114 36 -77.2660 37 -78.8040 38 -77.7042 39 -78.1542 40 -78.5086 41 -78.4119 42 -78.3578 43 -77.6218 44 -78.4122 45 -78.3973 46 -77.2968 47 -78.5827 48 -78.0088 49 -77.8422 50 -77.9412 51 -78.2801 52 -78.4131 53 -77.9114 54 -78.2659 55 -78.5966 56 -78.4415 57 -78.3145 58 -77.7404 59 -77.2660 60 -77.8987 61 -78.1638 62 -78.8981 63 -78.6789 64 -78.8034 65 -78.8469 66 -78.6029 67 -78.4116 68 -77.8290 69 -78.8040 70 -79.2278 71 -79.3781 72 -78.6228 73 -78.7070 74 -78.9261 75 -77.7701 76 -78.1542 77 -78.5086 78 -78.2262 79 -78.4119 80 -78.3578 81 -77.6218 82 -78.3463 83 -78.4122 84 -78.3973 85 -77.2968 86 -78.3702 87 -78.5827 88 -78.0088 89 -77.8422 90 -78.4754 91 -78.2801 92 -78.4131 93 -78.3450 94 -78.2659 95 -78.5966 96 -78.3795 97 -78.4415 98 -78.3145 99 -77.7404 100 -78.3085 101 -77.8987 102 -78.1638 103 -77.9788 104 -78.8981 105 -78.8821 106 -78.4443 107 -78.5132 108 -78.6789 109 -78.8034 110 -78.8469 111 -78.6173 112 -78.6029 113 -78.4116 114 -77.8290 115 -78.7362 116 -79.2278 117 -79.3781 118 -79.4209 119 -78.6228 120 -78.7070 121 -78.9261 122 -78.6277 123 -77.7701 124 -78.6258 125 -78.2262 126 -78.3463 127 -78.3702 128 -78.4754 129 -78.3450 130 -78.3795 131 -78.3085 132 -77.9788 133 -78.8821 134 -78.4443 135 -78.5132 136 -78.6173 137 -78.7362 138 -79.4209 139 -78.6277 140 -78.6258 141 -42.5968 142 -42.1316 143 -42.1417 144 -42.5088 145 -42.0011 146 -42.0946 147 -41.4613 148 -41.7236 149 -42.1961 150 -42.9572 151 -41.9350 152 -41.9208 153 -41.5922 154 -42.3087 155 -41.7481 156 -41.1077 157 -42.5968 158 -42.8192 159 -42.7823 160 -42.1316 161 -42.5273 162 -42.8064 163 -41.6750 164 -42.1733 165 -43.0553 166 -42.1555 167 -42.0968 168 -41.5624 169 -41.4717 170 -41.7452 171 -42.1417 172 -42.5421 173 -42.5088 174 -42.4823 175 -41.4994 176 -42.6183 177 -42.1289 178 -40.8691 179 -42.0011 180 -42.0946 181 -41.4613 182 -41.7123 183 -41.7236 184 -42.1961 185 -42.9572 186 -42.1094 187 -41.9350 188 -41.9208 189 -41.5922 190 -41.8197 191 -42.3087 192 -41.7481 193 -41.1077 194 -42.1619 195 -42.8192 196 -42.7823 197 -43.0835 198 -42.5273 199 -42.8064 200 -42.8518 201 -41.6750 202 -42.1733 203 -43.0553 204 -42.1345 205 -42.1555 206 -42.0968 207 -41.5624 208 -42.0086 209 -41.4717 210 -42.1893 211 -41.7452 212 -42.1705 213 -42.5421 214 -42.4823 215 -41.4994 216 -42.6183 217 -42.1289 218 -40.8691 219 -41.7123 220 -42.1094 221 -41.8197 222 -42.1619 223 -43.0835 224 -42.8518 225 -42.1345 226 -42.0086 227 -42.1893 228 -42.1705 229 -39.3138 230 -38.5462 231 -38.8104 232 -38.6710 233 -38.7864 234 -39.3138 235 -39.0504 236 -38.5462 237 -38.8028 238 -38.8104 239 -38.6710 240 -38.7864 241 -38.8381 242 -39.0504 243 -38.8028 244 -38.8381 245 -96.5888 246 -96.3731 247 -97.0392 248 -96.8462 249 -96.6406 250 -96.5888 251 -97.3989 252 -96.3731 253 -96.9624 254 -97.0392 255 -96.8462 256 -96.6406 257 -96.2196 258 -97.3989 259 -96.9624 260 -96.2196 E-fermi : -3.4094 XC(G=0): -4.1939 alpha+bet : -3.4415 Fermi energy: -3.4094315569 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0164 2.00000 2 -32.0164 2.00000 3 -31.7670 2.00000 4 -31.7670 2.00000 5 -31.5666 2.00000 6 -31.5666 2.00000 7 -31.5404 2.00000 8 -31.5404 2.00000 9 -31.5358 2.00000 10 -31.5358 2.00000 11 -31.5100 2.00000 12 -31.5100 2.00000 13 -31.3965 2.00000 14 -31.3965 2.00000 15 -31.2718 2.00000 16 -31.2718 2.00000 17 -27.3147 2.00000 18 -27.3147 2.00000 19 -27.2497 2.00000 20 -27.2497 2.00000 21 -27.1829 2.00000 22 -27.1829 2.00000 23 -27.0562 2.00000 24 -27.0562 2.00000 25 -27.0262 2.00000 26 -27.0262 2.00000 27 -26.9142 2.00000 28 -26.9142 2.00000 29 -26.4494 2.00000 30 -26.4494 2.00000 31 -26.3910 2.00000 32 -26.3910 2.00000 33 -24.1058 2.00000 34 -24.1058 2.00000 35 -23.9787 2.00000 36 -23.9787 2.00000 37 -23.9368 2.00000 38 -23.9368 2.00000 39 -23.6022 2.00000 40 -23.6005 2.00000 41 -23.5537 2.00000 42 -23.5536 2.00000 43 -23.5492 2.00000 44 -23.5484 2.00000 45 -23.5214 2.00000 46 -23.5187 2.00000 47 -23.4992 2.00000 48 -23.4970 2.00000 49 -23.4417 2.00000 50 -23.4417 2.00000 51 -23.4130 2.00000 52 -23.4121 2.00000 53 -23.3924 2.00000 54 -23.3916 2.00000 55 -23.3869 2.00000 56 -23.3858 2.00000 57 -23.3543 2.00000 58 -23.3541 2.00000 59 -23.3431 2.00000 60 -23.3424 2.00000 61 -23.3013 2.00000 62 -23.3010 2.00000 63 -23.2161 2.00000 64 -23.2160 2.00000 65 -23.2129 2.00000 66 -23.2126 2.00000 67 -23.1901 2.00000 68 -23.1901 2.00000 69 -23.1496 2.00000 70 -23.1492 2.00000 71 -23.1084 2.00000 72 -23.1082 2.00000 73 -23.0654 2.00000 74 -23.0650 2.00000 75 -23.0494 2.00000 76 -23.0492 2.00000 77 -23.0391 2.00000 78 -23.0380 2.00000 79 -23.0016 2.00000 80 -23.0015 2.00000 81 -22.9845 2.00000 82 -22.9845 2.00000 83 -22.9693 2.00000 84 -22.9690 2.00000 85 -22.9561 2.00000 86 -22.9558 2.00000 87 -22.9140 2.00000 88 -22.9134 2.00000 89 -22.9012 2.00000 90 -22.9011 2.00000 91 -22.8849 2.00000 92 -22.8839 2.00000 93 -22.8536 2.00000 94 -22.8530 2.00000 95 -22.8468 2.00000 96 -22.8466 2.00000 97 -22.8043 2.00000 98 -22.8042 2.00000 99 -22.7559 2.00000 100 -22.7558 2.00000 101 -22.7546 2.00000 102 -22.7546 2.00000 103 -22.7197 2.00000 104 -22.7197 2.00000 105 -22.6899 2.00000 106 -22.6899 2.00000 107 -22.6366 2.00000 108 -22.6365 2.00000 109 -22.4652 2.00000 110 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2.53861 5.52920 19.66276 0.030753 -0.003044 -0.057751 1.35537 8.04073 17.32466 0.019194 0.013449 0.022350 6.44893 17.36642 8.38891 0.006051 -0.024573 -0.000288 1.38211 5.32973 20.64519 -0.044948 -0.028551 0.042407 8.65087 0.26261 10.51393 0.053619 -0.021750 -0.005367 7.72560 10.56674 13.71843 0.001659 0.035410 -0.032668 -0.72444 14.99135 11.44637 0.012579 -0.007648 -0.025670 7.11870 0.32675 10.85022 -0.054076 -0.069016 0.024682 6.20965 10.78999 13.47039 -0.014033 0.001699 0.011498 0.34533 14.00985 12.13538 -0.045954 -0.007164 -0.001944 1.06625 8.47115 11.80989 -0.001376 -0.007932 0.017574 6.66664 17.08105 13.82552 0.003536 0.006608 -0.001571 0.58244 1.13438 21.26360 -0.007582 0.028788 0.016278 1.27292 8.36697 13.35477 0.015477 0.013046 -0.000170 6.30003 16.99591 12.31027 0.021786 0.011695 0.015047 0.72345 2.59670 20.64054 0.003280 -0.056224 0.038714 2.44611 8.15885 9.01760 -0.042905 0.018138 0.008219 3.55923 7.19463 8.49436 -0.045176 -0.022665 -0.014504 0.62720 24.36080 11.50932 -0.015016 -0.030266 0.018594 5.76241 14.26101 13.83904 0.006356 0.041792 -0.016444 0.29175 24.38230 13.03512 -0.005070 -0.012623 -0.026855 6.26030 12.77799 13.81933 -0.034735 -0.004279 0.006770 5.07432 19.16088 18.35407 -0.009683 -0.015254 0.023035 -0.00879 21.56601 19.60950 0.020493 -0.031411 -0.017966 4.76822 20.70443 18.55285 -0.025980 0.011082 -0.028302 0.18548 19.96490 19.95231 0.039547 -0.026978 0.013779 5.94685 19.94796 11.32236 0.001304 0.000416 -0.010854 1.79399 5.41465 14.10383 -0.002564 0.009435 0.004049 5.81966 12.93800 20.33409 -0.025802 -0.029135 0.013775 0.51265 14.97329 17.77368 -0.000053 -0.016393 -0.011933 6.67444 21.24043 11.85549 0.007014 -0.002216 -0.003749 0.96923 4.12344 13.67620 0.006250 0.027913 -0.018830 6.36518 14.21490 21.16432 0.009828 0.044910 -0.016509 -0.28361 14.32886 16.55220 -0.002691 0.020945 -0.019369 1.61046 20.56890 16.51206 -0.011994 -0.015773 -0.024374 6.08406 4.89987 8.96187 0.014068 -0.026922 -0.022511 1.48405 18.26216 19.66276 0.030753 -0.003044 -0.057751 4.80802 10.32073 18.39801 -0.002679 -0.018956 -0.012828 0.30081 20.77369 17.32466 0.019194 0.013449 0.022350 7.50349 4.63346 8.38891 0.006051 -0.024573 -0.000288 0.32755 18.06268 20.64519 -0.044948 -0.028551 0.042407 6.27332 9.80463 18.45137 -0.019780 0.001144 -0.022689 6.67104 23.29969 13.71843 0.001659 0.035410 -0.032668 0.33012 2.25840 11.44637 0.012579 -0.007648 -0.025670 -0.34282 12.04363 15.17044 0.001672 -0.016088 0.042958 5.15509 23.52294 13.47039 -0.014033 0.001699 0.011498 1.39989 1.27690 12.13538 -0.045954 -0.007164 -0.001944 1.12898 12.56081 14.93578 -0.022782 -0.002519 0.020696 0.01169 21.20411 11.80989 -0.001376 -0.007932 0.017574 7.72120 4.34810 13.82552 0.003536 0.006608 -0.001571 -0.47212 13.86734 21.26360 -0.007582 0.028788 0.016278 6.50483 14.55480 16.76553 -0.009921 -0.068031 0.015870 0.21836 21.09993 13.35477 0.015477 0.013046 -0.000170 7.35459 4.26295 12.31027 0.021786 0.011695 0.015047 -0.33111 15.32966 20.64054 0.003280 -0.056224 0.038714 6.14151 13.03721 17.02253 0.022087 0.095144 -0.048289 1.39155 20.89180 9.01760 -0.042905 0.018138 0.008219 5.02249 17.47989 16.74134 -0.008892 -0.001585 0.015384 2.50467 19.92758 8.49436 -0.045176 -0.022665 -0.014504 3.60084 18.08462 17.08287 0.030856 0.008796 0.018214 6.81697 1.52806 13.83904 0.006356 0.041792 -0.016444 7.31486 0.04504 13.81933 -0.034735 -0.004279 0.006770 6.12888 6.42793 18.35407 -0.009683 -0.015254 0.023035 1.04577 8.83305 19.60950 0.020493 -0.031411 -0.017966 5.82278 7.97148 18.55285 -0.025980 0.011082 -0.028302 1.24004 7.23195 19.95231 0.039547 -0.026978 0.013779 1.56721 2.24033 17.77368 -0.000053 -0.016393 -0.011933 0.77095 1.59590 16.55220 -0.002691 0.020945 -0.019369 3.75346 23.05368 18.39801 -0.002679 -0.018956 -0.012828 5.21876 22.53758 18.45137 -0.019780 0.001144 -0.022689 -1.39738 24.77658 15.17044 0.001672 -0.016088 0.042958 0.07442 25.29377 14.93578 -0.022782 -0.002519 0.020696 7.55939 1.82185 16.76553 -0.009921 -0.068031 0.015870 7.19607 0.30426 17.02253 0.022087 0.095144 -0.048289 6.07705 4.74694 16.74134 -0.008892 -0.001585 0.015384 4.65540 5.35167 17.08287 0.030856 0.008796 0.018214 8.84674 7.96131 9.16296 0.013005 0.002642 0.003107 4.68598 9.93219 10.31040 0.019497 -0.007046 -0.002222 5.79347 6.67064 14.09116 -0.004410 0.004277 -0.000022 1.91040 18.97917 11.29132 -0.009482 -0.010625 -0.009330 5.73356 2.70486 18.89972 0.013234 0.007086 -0.017673 7.79218 20.69427 9.16296 0.013005 0.002642 0.003107 -0.85904 17.44171 16.66043 -0.001163 -0.021783 -0.008006 3.63142 22.66515 10.31040 0.019497 -0.007046 -0.002222 2.70975 15.67774 15.29495 0.019164 0.007536 0.003042 4.73891 19.40360 14.09116 -0.004410 0.004277 -0.000022 2.96496 6.24621 11.29132 -0.009482 -0.010625 -0.009330 4.67900 15.43781 18.89972 0.013234 0.007086 -0.017673 1.74186 12.70389 18.99084 0.013055 0.009175 0.000078 0.19552 4.70876 16.66043 -0.001163 -0.021783 -0.008006 3.76431 2.94478 15.29495 0.019164 0.007536 0.003042 2.79642 -0.02906 18.99084 0.013055 0.009175 0.000078 1.58270 9.69002 10.30184 0.006402 0.005277 0.001099 7.66461 10.37932 11.12561 0.003783 0.022783 0.007668 3.06964 6.00741 15.56432 -0.009473 -0.001897 0.011123 4.70621 19.69752 9.70175 -0.004657 -0.010313 -0.004044 2.80045 3.62291 18.31385 0.000421 -0.023279 0.008312 0.52814 22.42298 10.30184 0.006402 0.005277 0.001099 5.91404 16.08769 15.46585 0.014954 0.033890 -0.005299 6.61006 23.11227 11.12561 0.003783 0.022783 0.007668 -0.26955 14.90862 14.53420 0.024544 0.010582 0.011482 2.01509 18.74036 15.56432 -0.009473 -0.001897 0.011123 5.76077 6.96457 9.70175 -0.004657 -0.010313 -0.004044 1.74589 16.35587 18.31385 0.000421 -0.023279 0.008312 4.37226 11.68732 20.03251 -0.007383 0.022817 0.012839 6.96860 3.35474 15.46585 0.014954 0.033890 -0.005299 0.78501 2.17567 14.53420 0.024544 0.010582 0.011482 3.31770 24.42027 20.03251 -0.007383 0.022817 0.012839 ----------------------------------------------------------------------------------- total drift: -0.052020 -0.136860 -0.497747 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1018443363 eV energy without entropy= -1371.1018443363 energy(sigma->0) = -1371.10184434 d Force = 0.2719947E-03[ 0.474E-04, 0.497E-03] d Energy = 0.2797791E-03-0.778E-05 d Force =-0.3608306E+01[-0.361E+01,-0.361E+01] d Ewald =-0.3608307E+01 0.394E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.5491796E-02 (-0.3721472E-01) number of electron 1119.9999941 magnetization augmentation part 70.0790038 magnetization free energy = -0.135026943397E+04 energy without entropy= -0.135026943397E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.7533650E-03 (-0.9205166E-03) number of electron 1119.9999941 magnetization augmentation part 70.0776667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0081 1.0081 free energy = -0.135027018734E+04 energy without entropy= -0.135027018734E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.6918125E-04 (-0.3118431E-04) number of electron 1119.9999941 magnetization augmentation part 70.0776667 magnetization free energy = -0.135027011816E+04 energy without entropy= -0.135027011816E+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 -43.3772 2 -42.7546 3 -43.3772 4 -42.8286 5 -42.9205 6 -42.8877 7 -42.8504 8 -42.7546 9 -42.5977 10 -42.8286 11 -42.9205 12 -42.9592 13 -42.8877 14 -42.8504 15 -42.5977 16 -42.9592 17 -98.1135 18 -98.9043 19 -98.7119 20 -98.0179 21 -98.1135 22 -98.5830 23 -98.8418 24 -98.9043 25 -98.7119 26 -98.0179 27 -98.8161 28 -98.5830 29 -98.8418 30 -98.6609 31 -98.8161 32 -98.6609 33 -77.7115 34 -77.9358 35 -77.9203 36 -77.2608 37 -78.8038 38 -77.7115 39 -78.1507 40 -78.5037 41 -78.4119 42 -78.3595 43 -77.6249 44 -78.4109 45 -78.3940 46 -77.2944 47 -78.5767 48 -78.0088 49 -77.8457 50 -77.9358 51 -78.2803 52 -78.4151 53 -77.9203 54 -78.2632 55 -78.5962 56 -78.4395 57 -78.3113 58 -77.7398 59 -77.2608 60 -77.8971 61 -78.1586 62 -78.8964 63 -78.6782 64 -78.8024 65 -78.8435 66 -78.6018 67 -78.4142 68 -77.8325 69 -78.8038 70 -79.2246 71 -79.3798 72 -78.6221 73 -78.7068 74 -78.9239 75 -77.7721 76 -78.1507 77 -78.5037 78 -78.2218 79 -78.4119 80 -78.3595 81 -77.6249 82 -78.3461 83 -78.4109 84 -78.3940 85 -77.2944 86 -78.3677 87 -78.5767 88 -78.0088 89 -77.8457 90 -78.4710 91 -78.2803 92 -78.4151 93 -78.3432 94 -78.2632 95 -78.5962 96 -78.3810 97 -78.4395 98 -78.3113 99 -77.7398 100 -78.3093 101 -77.8971 102 -78.1586 103 -77.9759 104 -78.8964 105 -78.8821 106 -78.4433 107 -78.5096 108 -78.6782 109 -78.8024 110 -78.8435 111 -78.6144 112 -78.6018 113 -78.4142 114 -77.8325 115 -78.7375 116 -79.2246 117 -79.3798 118 -79.4197 119 -78.6221 120 -78.7068 121 -78.9239 122 -78.6295 123 -77.7721 124 -78.6253 125 -78.2218 126 -78.3461 127 -78.3677 128 -78.4710 129 -78.3432 130 -78.3810 131 -78.3093 132 -77.9759 133 -78.8821 134 -78.4433 135 -78.5096 136 -78.6144 137 -78.7375 138 -79.4197 139 -78.6295 140 -78.6253 141 -42.5924 142 -42.1085 143 -42.1323 144 -42.5063 145 -41.9980 146 -42.0922 147 -41.4495 148 -41.7245 149 -42.1992 150 -42.9562 151 -41.9300 152 -41.9265 153 -41.5793 154 -42.3078 155 -41.7524 156 -41.0955 157 -42.5924 158 -42.8115 159 -42.7777 160 -42.1085 161 -42.5239 162 -42.8024 163 -41.6763 164 -42.1743 165 -43.0504 166 -42.1502 167 -42.0992 168 -41.5643 169 -41.4717 170 -41.7519 171 -42.1323 172 -42.5347 173 -42.5063 174 -42.4881 175 -41.4963 176 -42.6181 177 -42.1260 178 -40.8620 179 -41.9980 180 -42.0922 181 -41.4495 182 -41.7074 183 -41.7245 184 -42.1992 185 -42.9562 186 -42.1003 187 -41.9300 188 -41.9265 189 -41.5793 190 -41.8185 191 -42.3078 192 -41.7524 193 -41.0955 194 -42.1679 195 -42.8115 196 -42.7777 197 -43.0858 198 -42.5239 199 -42.8024 200 -42.8521 201 -41.6763 202 -42.1743 203 -43.0504 204 -42.1362 205 -42.1502 206 -42.0992 207 -41.5643 208 -42.0121 209 -41.4717 210 -42.1883 211 -41.7519 212 -42.1735 213 -42.5347 214 -42.4881 215 -41.4963 216 -42.6181 217 -42.1260 218 -40.8620 219 -41.7074 220 -42.1003 221 -41.8185 222 -42.1679 223 -43.0858 224 -42.8521 225 -42.1362 226 -42.0121 227 -42.1883 228 -42.1735 229 -39.3143 230 -38.5461 231 -38.8079 232 -38.6703 233 -38.7860 234 -39.3143 235 -39.0485 236 -38.5461 237 -38.8015 238 -38.8079 239 -38.6703 240 -38.7860 241 -38.8368 242 -39.0485 243 -38.8015 244 -38.8368 245 -96.5890 246 -96.3727 247 -97.0386 248 -96.8455 249 -96.6414 250 -96.5890 251 -97.3978 252 -96.3727 253 -96.9619 254 -97.0386 255 -96.8455 256 -96.6414 257 -96.2204 258 -97.3978 259 -96.9619 260 -96.2204 E-fermi : -3.4088 XC(G=0): -4.1956 alpha+bet : -3.4415 Fermi energy: -3.4088124504 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0169 2.00000 2 -32.0169 2.00000 3 -31.7651 2.00000 4 -31.7651 2.00000 5 -31.5653 2.00000 6 -31.5653 2.00000 7 -31.5380 2.00000 8 -31.5380 2.00000 9 -31.5344 2.00000 10 -31.5344 2.00000 11 -31.5097 2.00000 12 -31.5097 2.00000 13 -31.3957 2.00000 14 -31.3957 2.00000 15 -31.2717 2.00000 16 -31.2717 2.00000 17 -27.3136 2.00000 18 -27.3136 2.00000 19 -27.2547 2.00000 20 -27.2547 2.00000 21 -27.1835 2.00000 22 -27.1835 2.00000 23 -27.0581 2.00000 24 -27.0581 2.00000 25 -27.0346 2.00000 26 -27.0346 2.00000 27 -26.9163 2.00000 28 -26.9163 2.00000 29 -26.4538 2.00000 30 -26.4538 2.00000 31 -26.3883 2.00000 32 -26.3883 2.00000 33 -24.1062 2.00000 34 -24.1062 2.00000 35 -23.9772 2.00000 36 -23.9772 2.00000 37 -23.9331 2.00000 38 -23.9331 2.00000 39 -23.5997 2.00000 40 -23.5979 2.00000 41 -23.5539 2.00000 42 -23.5530 2.00000 43 -23.5471 2.00000 44 -23.5470 2.00000 45 -23.5216 2.00000 46 -23.5190 2.00000 47 -23.4950 2.00000 48 -23.4931 2.00000 49 -23.4353 2.00000 50 -23.4353 2.00000 51 -23.4108 2.00000 52 -23.4100 2.00000 53 -23.3920 2.00000 54 -23.3913 2.00000 55 -23.3846 2.00000 56 -23.3834 2.00000 57 -23.3546 2.00000 58 -23.3544 2.00000 59 -23.3419 2.00000 60 -23.3411 2.00000 61 -23.3003 2.00000 62 -23.3000 2.00000 63 -23.2135 2.00000 64 -23.2133 2.00000 65 -23.2107 2.00000 66 -23.2106 2.00000 67 -23.1946 2.00000 68 -23.1945 2.00000 69 -23.1466 2.00000 70 -23.1462 2.00000 71 -23.1067 2.00000 72 -23.1065 2.00000 73 -23.0647 2.00000 74 -23.0644 2.00000 75 -23.0492 2.00000 76 -23.0490 2.00000 77 -23.0381 2.00000 78 -23.0371 2.00000 79 -23.0030 2.00000 80 -23.0028 2.00000 81 -22.9853 2.00000 82 -22.9853 2.00000 83 -22.9686 2.00000 84 -22.9684 2.00000 85 -22.9574 2.00000 86 -22.9572 2.00000 87 -22.9125 2.00000 88 -22.9119 2.00000 89 -22.9034 2.00000 90 -22.9033 2.00000 91 -22.8846 2.00000 92 -22.8835 2.00000 93 -22.8547 2.00000 94 -22.8537 2.00000 95 -22.8466 2.00000 96 -22.8464 2.00000 97 -22.8074 2.00000 98 -22.8074 2.00000 99 -22.7557 2.00000 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13.67594 0.004398 0.015691 -0.015435 7.41951 1.48346 21.16347 0.010352 0.048962 -0.012785 2.66476 7.83565 16.51162 -0.017933 -0.007674 -0.017714 5.02994 17.63264 8.96115 0.004380 -0.015147 -0.016076 2.53896 5.52907 19.66256 0.006484 0.021222 -0.022621 1.35547 8.04105 17.32499 0.017839 0.012364 0.022673 6.44917 17.36620 8.38869 0.013155 -0.019918 -0.002271 1.38162 5.32958 20.64580 -0.016167 0.001894 0.030612 8.65160 0.26277 10.51345 0.043417 -0.010309 -0.005317 7.72543 10.56841 13.71713 -0.008501 0.039647 -0.025546 -0.72549 14.99047 11.44485 0.025477 -0.014221 -0.028896 7.11857 0.32595 10.85020 -0.004664 -0.026843 0.003208 6.20905 10.79001 13.47024 -0.012944 0.002447 0.014117 0.34380 14.00903 12.13539 -0.047740 0.000759 -0.016219 1.06649 8.47121 11.81015 -0.001377 -0.006148 0.013015 6.66701 17.08122 13.82552 0.002189 0.003021 0.004920 0.58221 1.13408 21.26346 -0.006206 0.033226 0.010301 1.27309 8.36737 13.35490 0.011229 0.005370 -0.009196 6.30081 16.99593 12.31029 0.017898 0.007871 0.011412 0.72355 2.59650 20.64064 0.002992 -0.052492 0.040995 2.44557 8.15933 9.01781 -0.043244 0.013356 0.007338 3.55745 7.19460 8.49386 -0.028361 -0.024756 -0.018377 0.62785 24.36032 11.50937 -0.013017 -0.017461 0.036493 5.76339 14.26154 13.83821 0.003387 0.017547 -0.029877 0.29168 24.38282 13.03525 -0.003161 -0.010382 -0.027828 6.25868 12.77754 13.82175 -0.019324 -0.020044 0.016891 5.07404 19.16082 18.35411 -0.005534 -0.011513 0.026278 -0.00857 21.56589 19.60937 0.022448 -0.025562 -0.018755 4.76795 20.70436 18.55251 -0.018951 0.007487 -0.025099 0.18587 19.96449 19.95209 0.032493 -0.019674 0.011836 5.94697 19.94787 11.32199 0.005494 0.003171 -0.005468 1.79444 5.41464 14.10390 -0.005134 0.008771 0.001792 5.81939 12.93805 20.33470 -0.006504 -0.010158 0.011947 0.51307 14.97317 17.77367 -0.004953 -0.023329 -0.012147 6.67477 21.24028 11.85517 0.006496 0.003305 -0.003240 0.96953 4.12385 13.67594 0.004398 0.015691 -0.015435 6.36495 14.21641 21.16347 0.010352 0.048962 -0.012785 -0.28331 14.32930 16.55172 0.000312 0.017267 -0.000276 1.61020 20.56861 16.51162 -0.017933 -0.007674 -0.017714 6.08450 4.89969 8.96115 0.004380 -0.015147 -0.016076 1.48440 18.26202 19.66256 0.006484 0.021222 -0.022621 4.80779 10.32058 18.39760 0.004971 -0.023647 -0.016129 0.30091 20.77401 17.32499 0.017839 0.012364 0.022673 7.50372 4.63325 8.38869 0.013155 -0.019918 -0.002271 0.32707 18.06254 20.64580 -0.016167 0.001894 0.030612 6.27329 9.80469 18.45110 -0.005068 0.003467 -0.011685 6.67087 23.30136 13.71713 -0.008501 0.039647 -0.025546 0.32907 2.25751 11.44485 0.025477 -0.014221 -0.028896 -0.34301 12.04322 15.17225 -0.009722 -0.014286 0.044671 5.15449 23.52296 13.47024 -0.012944 0.002447 0.014117 1.39836 1.27608 12.13539 -0.047740 0.000759 -0.016219 1.12774 12.56133 14.93648 -0.018704 0.000778 0.019954 0.01194 21.20417 11.81015 -0.001377 -0.006148 0.013015 7.72157 4.34826 13.82552 0.002189 0.003021 0.004920 -0.47235 13.86703 21.26346 -0.006206 0.033226 0.010301 6.50491 14.55510 16.76578 -0.009281 -0.062191 0.012593 0.21853 21.10032 13.35490 0.011229 0.005370 -0.009196 7.35536 4.26297 12.31029 0.017898 0.007871 0.011412 -0.33101 15.32945 20.64064 0.002992 -0.052492 0.040995 6.14181 13.03786 17.02186 0.018763 0.086755 -0.048631 1.39101 20.89228 9.01781 -0.043244 0.013356 0.007338 5.02229 17.47994 16.74137 -0.008113 -0.001102 0.015209 2.50290 19.92756 8.49386 -0.028361 -0.024756 -0.018377 3.60090 18.08457 17.08358 0.021267 0.010359 0.013449 6.81795 1.52859 13.83821 0.003387 0.017547 -0.029877 7.31324 0.04459 13.82175 -0.019324 -0.020044 0.016891 6.12860 6.42786 18.35411 -0.005534 -0.011513 0.026278 1.04599 8.83294 19.60937 0.022448 -0.025562 -0.018755 5.82251 7.97141 18.55251 -0.018951 0.007487 -0.025099 1.24042 7.23154 19.95209 0.032493 -0.019674 0.011836 1.56763 2.24021 17.77367 -0.004953 -0.023329 -0.012147 0.77124 1.59635 16.55172 0.000312 0.017267 -0.000276 3.75323 23.05354 18.39760 0.004971 -0.023647 -0.016129 5.21874 22.53764 18.45110 -0.005068 0.003467 -0.011685 -1.39757 24.77617 15.17225 -0.009722 -0.014286 0.044671 0.07318 25.29428 14.93648 -0.018704 0.000778 0.019954 7.55947 1.82214 16.76578 -0.009281 -0.062191 0.012593 7.19637 0.30490 17.02186 0.018763 0.086755 -0.048631 6.07685 4.74699 16.74137 -0.008113 -0.001102 0.015209 4.65546 5.35162 17.08358 0.021267 0.010359 0.013449 8.84701 7.96101 9.16310 0.014164 0.002803 0.004125 4.68625 9.93210 10.31018 0.019541 -0.006041 -0.001639 5.79353 6.67061 14.09102 -0.004761 0.004178 -0.000122 1.91047 18.97900 11.29119 -0.009909 -0.012398 -0.009010 5.73361 2.70482 18.89958 0.014015 0.006651 -0.017786 7.79245 20.69396 9.16310 0.014164 0.002803 0.004125 -0.85856 17.44160 16.66064 -0.000505 -0.019679 -0.008394 3.63169 22.66505 10.31018 0.019541 -0.006041 -0.001639 2.71020 15.67778 15.29500 0.019618 0.007404 0.002676 4.73897 19.40356 14.09102 -0.004761 0.004178 -0.000122 2.96503 6.24605 11.29119 -0.009909 -0.012398 -0.009010 4.67905 15.43778 18.89958 0.014015 0.006651 -0.017786 1.74211 12.70380 18.99082 0.013110 0.009278 -0.000494 0.19600 4.70865 16.66064 -0.000505 -0.019679 -0.008394 3.76476 2.94482 15.29500 0.019618 0.007404 0.002676 2.79667 -0.02915 18.99082 0.013110 0.009278 -0.000494 1.58275 9.69049 10.30193 0.007262 0.005410 0.000491 7.66466 10.37958 11.12591 0.004445 0.023344 0.006271 3.06976 6.00730 15.56455 -0.009795 -0.000808 0.011188 4.70601 19.69733 9.70146 -0.003511 -0.009267 -0.003318 2.80049 3.62216 18.31398 0.001776 -0.018077 0.010422 0.52819 22.42344 10.30193 0.007262 0.005410 0.000491 5.91459 16.08876 15.46604 0.013743 0.030930 -0.005463 6.61010 23.11253 11.12591 0.004445 0.023344 0.006271 -0.26913 14.90900 14.53445 0.024413 0.009260 0.010481 2.01520 18.74025 15.56455 -0.009795 -0.000808 0.011188 5.76057 6.96438 9.70146 -0.003511 -0.009267 -0.003318 1.74593 16.35511 18.31398 0.001776 -0.018077 0.010422 4.37229 11.68760 20.03260 -0.004679 0.023932 0.013462 6.96914 3.35580 15.46604 0.013743 0.030930 -0.005463 0.78543 2.17604 14.53445 0.024413 0.009260 0.010481 3.31773 24.42056 20.03260 -0.004679 0.023932 0.013462 ----------------------------------------------------------------------------------- total drift: -0.111615 -0.162134 -0.506997 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1076955101 eV energy without entropy= -1371.1076955101 energy(sigma->0) = -1371.10769551 d Force = 0.5818828E-02[ 0.488E-02, 0.676E-02] d Energy = 0.5851174E-02-0.323E-04 d Force =-0.5706016E+01[-0.571E+01,-0.570E+01] d Ewald =-0.5706016E+01 0.265E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005851 1 .order -0.005819 -0.006759 -0.004879 (g-gl).g = 0.223E-01 g.g = 0.372E-01 gl.gl = 0.576E-01 g(Force) = 0.372E-01 g(Stress)= 0.000E+00 ortho = 0.714E-03 gamma = 0.38671 trial = 0.18021 opt step = 0.64785 (harmonic = 0.64785) maximal distance =0.00869469 next E = -1371.113994 (d E = -0.01215) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3042323E-02 (-0.2510855E+00) number of electron 1119.9999947 magnetization augmentation part 70.0822761 magnetization free energy = -0.135027322966E+04 energy without entropy= -0.135027322966E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.5002961E-02 (-0.6193278E-02) number of electron 1119.9999947 magnetization augmentation part 70.0788386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0320 1.0320 free energy = -0.135027823262E+04 energy without entropy= -0.135027823262E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.5173131E-03 (-0.2186572E-03) number of electron 1119.9999947 magnetization augmentation part 70.0816663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4600 1.0539 1.8661 free energy = -0.135027771531E+04 energy without entropy= -0.135027771531E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.9270223E-04 (-0.1138599E-03) number of electron 1119.9999947 magnetization augmentation part 70.0828220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 2.2713 0.9810 0.9810 free energy = -0.135027762261E+04 energy without entropy= -0.135027762261E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.9658805E-05 (-0.1854868E-04) number of electron 1119.9999947 magnetization augmentation part 70.0828220 magnetization free energy = -0.135027761295E+04 energy without entropy= -0.135027761295E+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 -43.3893 2 -42.7547 3 -43.3893 4 -42.8266 5 -42.9316 6 -42.8837 7 -42.8480 8 -42.7547 9 -42.5949 10 -42.8266 11 -42.9316 12 -42.9571 13 -42.8837 14 -42.8480 15 -42.5949 16 -42.9571 17 -98.1162 18 -98.8967 19 -98.7011 20 -98.0244 21 -98.1162 22 -98.5742 23 -98.8323 24 -98.8967 25 -98.7011 26 -98.0244 27 -98.8076 28 -98.5742 29 -98.8323 30 -98.6524 31 -98.8076 32 -98.6524 33 -77.7348 34 -77.9218 35 -77.9441 36 -77.2491 37 -78.8004 38 -77.7348 39 -78.1396 40 -78.4938 41 -78.4099 42 -78.3593 43 -77.6367 44 -78.4049 45 -78.3861 46 -77.2859 47 -78.5632 48 -78.0105 49 -77.8570 50 -77.9218 51 -78.2795 52 -78.4196 53 -77.9441 54 -78.2558 55 -78.5965 56 -78.4333 57 -78.3034 58 -77.7417 59 -77.2491 60 -77.8918 61 -78.1456 62 -78.8928 63 -78.6786 64 -78.8022 65 -78.8316 66 -78.5954 67 -78.4247 68 -77.8394 69 -78.8004 70 -79.2167 71 -79.3867 72 -78.6213 73 -78.7078 74 -78.9183 75 -77.7769 76 -78.1396 77 -78.4938 78 -78.2087 79 -78.4099 80 -78.3593 81 -77.6367 82 -78.3419 83 -78.4049 84 -78.3861 85 -77.2859 86 -78.3576 87 -78.5632 88 -78.0105 89 -77.8570 90 -78.4582 91 -78.2795 92 -78.4196 93 -78.3384 94 -78.2558 95 -78.5965 96 -78.3830 97 -78.4333 98 -78.3034 99 -77.7417 100 -78.3074 101 -77.8918 102 -78.1456 103 -77.9678 104 -78.8928 105 -78.8856 106 -78.4390 107 -78.4980 108 -78.6786 109 -78.8022 110 -78.8316 111 -78.6080 112 -78.5954 113 -78.4247 114 -77.8394 115 -78.7390 116 -79.2167 117 -79.3867 118 -79.4173 119 -78.6213 120 -78.7078 121 -78.9183 122 -78.6366 123 -77.7769 124 -78.6255 125 -78.2087 126 -78.3419 127 -78.3576 128 -78.4582 129 -78.3384 130 -78.3830 131 -78.3074 132 -77.9678 133 -78.8856 134 -78.4390 135 -78.4980 136 -78.6080 137 -78.7390 138 -79.4173 139 -78.6366 140 -78.6255 141 -42.5813 142 -42.0563 143 -42.1131 144 -42.5023 145 -41.9926 146 -42.0883 147 -41.4189 148 -41.7293 149 -42.2098 150 -42.9466 151 -41.9153 152 -41.9454 153 -41.5542 154 -42.3024 155 -41.7685 156 -41.0751 157 -42.5813 158 -42.7954 159 -42.7717 160 -42.0563 161 -42.5148 162 -42.7990 163 -41.6810 164 -42.1795 165 -43.0389 166 -42.1386 167 -42.1077 168 -41.5705 169 -41.4705 170 -41.7711 171 -42.1131 172 -42.5220 173 -42.5023 174 -42.5009 175 -41.4878 176 -42.6115 177 -42.1171 178 -40.8399 179 -41.9926 180 -42.0883 181 -41.4189 182 -41.6963 183 -41.7293 184 -42.2098 185 -42.9466 186 -42.0801 187 -41.9153 188 -41.9454 189 -41.5542 190 -41.8164 191 -42.3024 192 -41.7685 193 -41.0751 194 -42.1785 195 -42.7954 196 -42.7717 197 -43.0881 198 -42.5148 199 -42.7990 200 -42.8539 201 -41.6810 202 -42.1795 203 -43.0389 204 -42.1459 205 -42.1386 206 -42.1077 207 -41.5705 208 -42.0250 209 -41.4705 210 -42.1871 211 -41.7711 212 -42.1821 213 -42.5220 214 -42.5009 215 -41.4878 216 -42.6115 217 -42.1171 218 -40.8399 219 -41.6963 220 -42.0801 221 -41.8164 222 -42.1785 223 -43.0881 224 -42.8539 225 -42.1459 226 -42.0250 227 -42.1871 228 -42.1821 229 -39.3173 230 -38.5439 231 -38.8034 232 -38.6669 233 -38.7844 234 -39.3173 235 -39.0458 236 -38.5439 237 -38.8005 238 -38.8034 239 -38.6669 240 -38.7844 241 -38.8324 242 -39.0458 243 -38.8005 244 -38.8324 245 -96.5898 246 -96.3732 247 -97.0376 248 -96.8447 249 -96.6464 250 -96.5898 251 -97.3978 252 -96.3732 253 -96.9638 254 -97.0376 255 -96.8447 256 -96.6464 257 -96.2216 258 -97.3978 259 -96.9638 260 -96.2216 E-fermi : -3.5249 XC(G=0): -4.1970 alpha+bet : -3.4415 Fermi energy: -3.5248939174 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0199 2.00000 2 -32.0199 2.00000 3 -31.7625 2.00000 4 -31.7625 2.00000 5 -31.5609 2.00000 6 -31.5609 2.00000 7 -31.5347 2.00000 8 -31.5347 2.00000 9 -31.5322 2.00000 10 -31.5322 2.00000 11 -31.5082 2.00000 12 -31.5082 2.00000 13 -31.3924 2.00000 14 -31.3924 2.00000 15 -31.2695 2.00000 16 -31.2695 2.00000 17 -27.3095 2.00000 18 -27.3095 2.00000 19 -27.2666 2.00000 20 -27.2666 2.00000 21 -27.1812 2.00000 22 -27.1812 2.00000 23 -27.0610 2.00000 24 -27.0610 2.00000 25 -27.0528 2.00000 26 -27.0528 2.00000 27 -26.9197 2.00000 28 -26.9197 2.00000 29 -26.4666 2.00000 30 -26.4666 2.00000 31 -26.3845 2.00000 32 -26.3845 2.00000 33 -24.1071 2.00000 34 -24.1071 2.00000 35 -23.9780 2.00000 36 -23.9780 2.00000 37 -23.9245 2.00000 38 -23.9245 2.00000 39 -23.5938 2.00000 40 -23.5917 2.00000 41 -23.5540 2.00000 42 -23.5523 2.00000 43 -23.5443 2.00000 44 -23.5436 2.00000 45 -23.5239 2.00000 46 -23.5215 2.00000 47 -23.4860 2.00000 48 -23.4845 2.00000 49 -23.4199 2.00000 50 -23.4199 2.00000 51 -23.4071 2.00000 52 -23.4064 2.00000 53 -23.3925 2.00000 54 -23.3917 2.00000 55 -23.3761 2.00000 56 -23.3750 2.00000 57 -23.3550 2.00000 58 -23.3545 2.00000 59 -23.3366 2.00000 60 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19.66203 -0.055249 0.084275 0.065560 4.80719 10.32021 18.39653 0.023962 -0.035894 -0.025837 0.30117 20.77484 17.32585 0.013699 0.009503 0.023607 7.50433 4.63269 8.38810 0.033074 -0.008411 -0.007830 0.32581 18.06216 20.64741 0.057449 0.082027 0.000448 6.27322 9.80484 18.45039 0.035927 0.009445 0.018013 6.67043 23.30570 13.71376 -0.037178 0.051468 -0.006951 0.32635 2.25522 11.44093 0.056172 -0.031415 -0.039053 -0.34349 12.04216 15.17695 -0.042585 -0.009465 0.050506 5.15294 23.52301 13.46985 -0.011015 0.004376 0.020789 1.39438 1.27395 12.13542 -0.053991 0.019063 -0.054381 1.12452 12.56266 14.93828 -0.008422 0.008758 0.018152 0.01258 21.20433 11.81082 -0.001920 -0.001400 0.001163 7.72252 4.34869 13.82555 -0.001369 -0.006308 0.021731 -0.47295 13.86624 21.26307 -0.003016 0.045136 -0.005966 6.50512 14.55585 16.76644 -0.008015 -0.046246 0.002678 0.21898 21.10135 13.35525 -0.000200 -0.014547 -0.033329 7.35737 4.26303 12.31034 0.006652 -0.003207 0.000461 -0.33075 15.32892 20.64090 0.002078 -0.044521 0.047403 6.14258 13.03954 17.02013 0.008820 0.062424 -0.051670 1.38961 20.89353 9.01835 -0.044797 -0.000013 0.004605 5.02177 17.48008 16.74144 -0.006636 -0.000003 0.014287 2.49829 19.92749 8.49258 0.016128 -0.030348 -0.028682 3.60106 18.08443 17.08540 -0.005516 0.014628 0.000215 6.82048 1.52996 13.83605 -0.005501 -0.048461 -0.065441 7.30903 0.04342 13.82803 0.020617 -0.063215 0.045142 6.12786 6.42770 18.35423 0.005019 -0.000107 0.035774 1.04657 8.83264 19.60902 0.026396 -0.011438 -0.021508 5.82181 7.97124 18.55162 -0.000901 -0.002599 -0.017029 1.24143 7.23046 19.95150 0.013429 0.001307 0.006654 1.56874 2.23990 17.77365 -0.016992 -0.040308 -0.012477 0.77201 1.59749 16.55045 0.008191 0.007370 0.049799 3.75263 23.05317 18.39653 0.023962 -0.035894 -0.025837 5.21866 22.53780 18.45039 0.035927 0.009445 0.018013 -1.39805 24.77512 15.17695 -0.042585 -0.009465 0.050506 0.06996 25.29562 14.93828 -0.008422 0.008758 0.018152 7.55968 1.82290 16.76644 -0.008015 -0.046246 0.002678 7.19714 0.30658 17.02013 0.008820 0.062424 -0.051670 6.07633 4.74712 16.74144 -0.006636 -0.000003 0.014287 4.65562 5.35148 17.08540 -0.005516 0.014628 0.000215 8.84770 7.96022 9.16348 0.016385 0.002223 0.004849 4.68696 9.93185 10.30960 0.018380 -0.002056 -0.001348 5.79369 6.67052 14.09064 -0.006682 0.004443 -0.000552 1.91065 18.97857 11.29085 -0.009689 -0.014766 -0.007954 5.73373 2.70473 18.89921 0.014814 0.004500 -0.018225 7.79315 20.69317 9.16348 0.016385 0.002223 0.004849 -0.85730 17.44131 16.66116 -0.002106 -0.013848 -0.012606 3.63240 22.66480 10.30960 0.018380 -0.002056 -0.001348 2.71136 15.67788 15.29513 0.020417 0.007422 0.004353 4.73913 19.40347 14.09064 -0.006682 0.004443 -0.000552 2.96521 6.24562 11.29085 -0.009689 -0.014766 -0.007954 4.67917 15.43769 18.89921 0.014814 0.004500 -0.018225 1.74277 12.70358 18.99076 0.012103 0.009009 -0.002353 0.19726 4.70836 16.66116 -0.002106 -0.013848 -0.012606 3.76592 2.94493 15.29513 0.020417 0.007422 0.004353 2.79733 -0.02937 18.99076 0.012103 0.009009 -0.002353 1.58289 9.69168 10.30219 0.007556 0.008340 0.001162 7.66476 10.38024 11.12670 0.006458 0.024868 0.004262 3.07005 6.00701 15.56515 -0.010225 0.000138 0.011008 4.70549 19.69684 9.70072 -0.000289 -0.008298 -0.002749 2.80059 3.62019 18.31432 0.003397 -0.009778 0.014545 0.52833 22.42464 10.30219 0.007556 0.008340 0.001162 5.91600 16.09151 15.46653 0.012338 0.025690 -0.005000 6.61020 23.11319 11.12670 0.006458 0.024868 0.004262 -0.26803 14.90997 14.53512 0.024306 0.007125 0.008393 2.01549 18.73997 15.56515 -0.010225 0.000138 0.011008 5.76005 6.96389 9.70072 -0.000289 -0.008298 -0.002749 1.74603 16.35315 18.31432 0.003397 -0.009778 0.014545 4.37237 11.68833 20.03286 0.002355 0.028643 0.015091 6.97056 3.35856 15.46653 0.012338 0.025690 -0.005000 0.78653 2.17702 14.53512 0.024306 0.007125 0.008393 3.31781 24.42129 20.03286 0.002355 0.028643 0.015091 ----------------------------------------------------------------------------------- total drift: -0.138704 -0.207108 -0.426363 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1142732762 eV energy without entropy= -1371.1142732762 energy(sigma->0) = -1371.11427328 d Force = 0.6580167E-02[ 0.500E-03, 0.127E-01] d Energy = 0.6577766E-02 0.240E-05 d Force =-0.1481897E+02[-0.148E+02,-0.148E+02] d Ewald =-0.1481898E+02 0.126E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.5095883E-02 (-0.4741575E-01) number of electron 1119.9999947 magnetization augmentation part 70.0840685 magnetization free energy = -0.135028271849E+04 energy without entropy= -0.135028271849E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.9850321E-03 (-0.1147929E-02) number of electron 1119.9999947 magnetization augmentation part 70.0837463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9708 0.9708 free energy = -0.135028370352E+04 energy without entropy= -0.135028370352E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.7422281E-04 (-0.2893269E-04) number of electron 1119.9999947 magnetization augmentation part 70.0837463 magnetization free energy = -0.135028362930E+04 energy without entropy= -0.135028362930E+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 -43.3914 2 -42.7548 3 -43.3914 4 -42.8259 5 -42.9315 6 -42.8840 7 -42.8473 8 -42.7548 9 -42.5947 10 -42.8259 11 -42.9315 12 -42.9555 13 -42.8840 14 -42.8473 15 -42.5947 16 -42.9555 17 -98.1163 18 -98.8955 19 -98.7022 20 -98.0251 21 -98.1163 22 -98.5735 23 -98.8324 24 -98.8955 25 -98.7022 26 -98.0251 27 -98.8063 28 -98.5735 29 -98.8324 30 -98.6523 31 -98.8063 32 -98.6523 33 -77.7282 34 -77.9209 35 -77.9420 36 -77.2565 37 -78.8028 38 -77.7282 39 -78.1393 40 -78.4923 41 -78.4056 42 -78.3674 43 -77.6312 44 -78.4072 45 -78.3832 46 -77.2899 47 -78.5599 48 -78.0089 49 -77.8601 50 -77.9209 51 -78.2776 52 -78.4194 53 -77.9420 54 -78.2543 55 -78.5928 56 -78.4337 57 -78.3023 58 -77.7439 59 -77.2565 60 -77.8914 61 -78.1485 62 -78.8929 63 -78.6786 64 -78.8022 65 -78.8294 66 -78.5951 67 -78.4254 68 -77.8446 69 -78.8028 70 -79.2163 71 -79.3930 72 -78.6212 73 -78.7084 74 -78.9170 75 -77.7776 76 -78.1393 77 -78.4923 78 -78.2098 79 -78.4056 80 -78.3674 81 -77.6312 82 -78.3382 83 -78.4072 84 -78.3832 85 -77.2899 86 -78.3579 87 -78.5599 88 -78.0089 89 -77.8601 90 -78.4578 91 -78.2776 92 -78.4194 93 -78.3382 94 -78.2543 95 -78.5928 96 -78.3780 97 -78.4337 98 -78.3023 99 -77.7439 100 -78.3055 101 -77.8914 102 -78.1485 103 -77.9700 104 -78.8929 105 -78.8842 106 -78.4387 107 -78.4957 108 -78.6786 109 -78.8022 110 -78.8294 111 -78.6096 112 -78.5951 113 -78.4254 114 -77.8446 115 -78.7391 116 -79.2163 117 -79.3930 118 -79.4161 119 -78.6212 120 -78.7084 121 -78.9170 122 -78.6412 123 -77.7776 124 -78.6260 125 -78.2098 126 -78.3382 127 -78.3579 128 -78.4578 129 -78.3382 130 -78.3780 131 -78.3055 132 -77.9700 133 -78.8842 134 -78.4387 135 -78.4957 136 -78.6096 137 -78.7391 138 -79.4161 139 -78.6412 140 -78.6260 141 -42.5777 142 -42.0646 143 -42.1142 144 -42.5007 145 -41.9956 146 -42.0895 147 -41.4172 148 -41.7270 149 -42.2085 150 -42.9422 151 -41.9163 152 -41.9444 153 -41.5638 154 -42.2992 155 -41.7691 156 -41.0776 157 -42.5777 158 -42.7951 159 -42.7816 160 -42.0646 161 -42.5148 162 -42.8085 163 -41.6820 164 -42.1762 165 -43.0370 166 -42.1417 167 -42.1094 168 -41.5710 169 -41.4734 170 -41.7667 171 -42.1142 172 -42.5346 173 -42.5007 174 -42.4910 175 -41.4886 176 -42.6052 177 -42.1174 178 -40.8358 179 -41.9956 180 -42.0895 181 -41.4172 182 -41.6993 183 -41.7270 184 -42.2085 185 -42.9422 186 -42.0842 187 -41.9163 188 -41.9444 189 -41.5638 190 -41.8211 191 -42.2992 192 -41.7691 193 -41.0776 194 -42.1759 195 -42.7951 196 -42.7816 197 -43.0860 198 -42.5148 199 -42.8085 200 -42.8530 201 -41.6820 202 -42.1762 203 -43.0370 204 -42.1510 205 -42.1417 206 -42.1094 207 -41.5710 208 -42.0292 209 -41.4734 210 -42.1893 211 -41.7667 212 -42.1822 213 -42.5346 214 -42.4910 215 -41.4886 216 -42.6052 217 -42.1174 218 -40.8358 219 -41.6993 220 -42.0842 221 -41.8211 222 -42.1759 223 -43.0860 224 -42.8530 225 -42.1510 226 -42.0292 227 -42.1893 228 -42.1822 229 -39.3176 230 -38.5440 231 -38.8028 232 -38.6661 233 -38.7851 234 -39.3176 235 -39.0458 236 -38.5440 237 -38.8007 238 -38.8028 239 -38.6661 240 -38.7851 241 -38.8316 242 -39.0458 243 -38.8007 244 -38.8316 245 -96.5896 246 -96.3737 247 -97.0376 248 -96.8437 249 -96.6462 250 -96.5896 251 -97.3977 252 -96.3737 253 -96.9638 254 -97.0376 255 -96.8437 256 -96.6462 257 -96.2191 258 -97.3977 259 -96.9638 260 -96.2191 E-fermi : -3.5246 XC(G=0): -4.1988 alpha+bet : -3.4415 Fermi energy: -3.5245837348 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0201 2.00000 2 -32.0201 2.00000 3 -31.7625 2.00000 4 -31.7625 2.00000 5 -31.5601 2.00000 6 -31.5601 2.00000 7 -31.5347 2.00000 8 -31.5347 2.00000 9 -31.5318 2.00000 10 -31.5318 2.00000 11 -31.5089 2.00000 12 -31.5089 2.00000 13 -31.3916 2.00000 14 -31.3916 2.00000 15 -31.2695 2.00000 16 -31.2695 2.00000 17 -27.3087 2.00000 18 -27.3087 2.00000 19 -27.2685 2.00000 20 -27.2685 2.00000 21 -27.1807 2.00000 22 -27.1807 2.00000 23 -27.0619 2.00000 24 -27.0619 2.00000 25 -27.0571 2.00000 26 -27.0571 2.00000 27 -26.9206 2.00000 28 -26.9206 2.00000 29 -26.4677 2.00000 30 -26.4677 2.00000 31 -26.3841 2.00000 32 -26.3841 2.00000 33 -24.1058 2.00000 34 -24.1058 2.00000 35 -23.9875 2.00000 36 -23.9875 2.00000 37 -23.9249 2.00000 38 -23.9249 2.00000 39 -23.5932 2.00000 40 -23.5910 2.00000 41 -23.5544 2.00000 42 -23.5527 2.00000 43 -23.5445 2.00000 44 -23.5437 2.00000 45 -23.5239 2.00000 46 -23.5214 2.00000 47 -23.4868 2.00000 48 -23.4853 2.00000 49 -23.4218 2.00000 50 -23.4218 2.00000 51 -23.4088 2.00000 52 -23.4083 2.00000 53 -23.3928 2.00000 54 -23.3920 2.00000 55 -23.3754 2.00000 56 -23.3744 2.00000 57 -23.3555 2.00000 58 -23.3551 2.00000 59 -23.3367 2.00000 60 -23.3361 2.00000 61 -23.2999 2.00000 62 -23.2996 2.00000 63 -23.2143 2.00000 64 -23.2139 2.00000 65 -23.2072 2.00000 66 -23.2072 2.00000 67 -23.2050 2.00000 68 -23.2049 2.00000 69 -23.1352 2.00000 70 -23.1349 2.00000 71 -23.0987 2.00000 72 -23.0986 2.00000 73 -23.0626 2.00000 74 -23.0624 2.00000 75 -23.0514 2.00000 76 -23.0513 2.00000 77 -23.0346 2.00000 78 -23.0338 2.00000 79 -23.0023 2.00000 80 -23.0022 2.00000 81 -22.9901 2.00000 82 -22.9899 2.00000 83 -22.9627 2.00000 84 -22.9625 2.00000 85 -22.9559 2.00000 86 -22.9557 2.00000 87 -22.9091 2.00000 88 -22.9083 2.00000 89 -22.9060 2.00000 90 -22.9057 2.00000 91 -22.8831 2.00000 92 -22.8819 2.00000 93 -22.8568 2.00000 94 -22.8556 2.00000 95 -22.8409 2.00000 96 -22.8407 2.00000 97 -22.8185 2.00000 98 -22.8185 2.00000 99 -22.7551 2.00000 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16.85813 13.67495 -0.000641 -0.013835 -0.007219 7.41877 1.48939 21.16035 0.011814 0.053397 -0.011284 2.66354 7.83471 16.51002 -0.029715 0.010107 -0.002772 5.03135 17.63212 8.95855 -0.020469 0.014619 -0.000054 2.53977 5.52924 19.66234 -0.046413 0.072427 0.050776 1.35594 8.04229 17.32638 0.019445 0.013084 0.020034 6.45027 17.36536 8.38781 0.029374 -0.009857 -0.007664 1.38033 5.32970 20.64804 0.059500 0.081494 -0.003000 8.65438 0.26348 10.51166 -0.000894 0.031959 -0.005103 7.72453 10.57484 13.71239 -0.029658 0.047557 -0.009327 -0.72883 14.98703 11.43909 0.037614 -0.021250 -0.034146 7.11905 0.32369 10.84971 0.101190 0.065225 -0.045964 6.20680 10.79011 13.46986 -0.012688 0.004134 0.020477 0.33784 14.00622 12.13500 -0.048429 0.009733 -0.037469 1.06738 8.47143 11.81109 -0.001937 -0.000460 -0.001658 6.66832 17.08176 13.82572 -0.000085 -0.001294 0.013043 0.58134 1.13333 21.26288 -0.003502 0.040761 -0.007141 1.27371 8.36868 13.35513 0.003523 -0.009549 -0.023332 6.30365 16.99598 12.31036 0.002675 -0.006272 -0.003952 0.72393 2.59541 20.64137 0.002244 -0.039509 0.043428 2.44327 8.16106 9.01860 -0.043703 0.003233 0.005685 3.55117 7.19428 8.49186 0.007958 -0.029179 -0.027005 0.63016 24.35870 11.51018 -0.006712 0.014294 0.073826 5.76687 14.26308 13.83469 -0.001180 -0.014171 -0.044998 0.29143 24.38466 13.03548 0.004014 -0.000397 -0.029828 6.25298 12.77542 13.83084 0.001496 -0.038613 0.028104 5.07305 19.16059 18.35455 0.005267 -0.002026 0.034053 -0.00755 21.56539 19.60872 0.017148 -0.023856 -0.020851 4.76696 20.70410 18.55115 -0.000640 -0.000987 -0.017245 0.18737 19.96301 19.95133 0.006289 0.005798 0.004969 5.94752 19.94766 11.32072 0.009410 0.007568 0.002462 1.79596 5.41466 14.10414 -0.008847 0.008894 -0.001305 5.81874 12.93855 20.33696 0.043103 0.037893 0.007827 0.51448 14.97242 17.77355 -0.012875 -0.035482 -0.010759 6.67602 21.23985 11.85401 0.002681 0.011282 -0.000720 0.97057 4.12518 13.67495 -0.000641 -0.013835 -0.007219 6.36421 14.22234 21.16035 0.011814 0.053397 -0.011284 -0.28218 14.33095 16.55034 0.006226 0.007306 0.039910 1.60899 20.56766 16.51002 -0.029715 0.010107 -0.002772 6.08591 4.89917 8.95855 -0.020469 0.014619 -0.000054 1.48521 18.26220 19.66234 -0.046413 0.072427 0.050776 4.80714 10.31979 18.39591 0.016235 -0.027121 -0.019370 0.30138 20.77524 17.32638 0.019445 0.013084 0.020034 7.50483 4.63241 8.38781 0.029374 -0.009857 -0.007664 0.32577 18.06265 20.64804 0.059500 0.081494 -0.003000 6.27347 9.80497 18.45025 0.029316 0.009556 0.014176 6.66997 23.30780 13.71239 -0.029658 0.047557 -0.009327 0.32573 2.25407 11.43909 0.037614 -0.021250 -0.034146 -0.34402 12.04168 15.17918 -0.037793 -0.013285 0.048261 5.15224 23.52306 13.46986 -0.012688 0.004134 0.020477 1.39240 1.27327 12.13500 -0.048429 0.009733 -0.037469 1.12319 12.56325 14.93913 -0.007532 0.008129 0.016216 0.01282 21.20438 11.81109 -0.001937 -0.000460 -0.001658 7.72288 4.34881 13.82572 -0.000085 -0.001294 0.013043 -0.47321 13.86629 21.26288 -0.003502 0.040761 -0.007141 6.50514 14.55579 16.76672 -0.004707 -0.036014 0.001208 0.21916 21.10164 13.35513 0.003523 -0.009549 -0.023332 7.35820 4.26302 12.31036 0.002675 -0.006272 -0.003952 -0.33063 15.32837 20.64137 0.002244 -0.039509 0.043428 6.14295 13.04068 17.01904 0.003531 0.044664 -0.049939 1.38871 20.89402 9.01860 -0.043703 0.003233 0.005685 5.02152 17.48013 16.74159 -0.001999 -0.002499 0.008919 2.49661 19.92723 8.49186 0.007958 -0.029179 -0.027005 3.60108 18.08449 17.08611 -0.004336 0.014067 -0.000057 6.82143 1.53012 13.83469 -0.001180 -0.014171 -0.044998 7.30754 0.04247 13.83084 0.001496 -0.038613 0.028104 6.12761 6.42763 18.35455 0.005267 -0.002026 0.034053 1.04700 8.83243 19.60872 0.017148 -0.023856 -0.020851 5.82152 7.97115 18.55115 -0.000640 -0.000987 -0.017245 1.24193 7.23005 19.95133 0.006289 0.005798 0.004969 1.56904 2.23946 17.77355 -0.012875 -0.035482 -0.010759 0.77237 1.59800 16.55034 0.006226 0.007306 0.039910 3.75258 23.05274 18.39591 0.016235 -0.027121 -0.019370 5.21891 22.53793 18.45025 0.029316 0.009556 0.014176 -1.39858 24.77463 15.17918 -0.037793 -0.013285 0.048261 0.06863 25.29621 14.93913 -0.007532 0.008129 0.016216 7.55969 1.82283 16.76672 -0.004707 -0.036014 0.001208 7.19751 0.30773 17.01904 0.003531 0.044664 -0.049939 6.07607 4.74717 16.74159 -0.001999 -0.002499 0.008919 4.65564 5.35154 17.08611 -0.004336 0.014067 -0.000057 8.84811 7.95993 9.16366 0.018315 0.000973 0.004429 4.68738 9.93173 10.30937 0.019111 -0.003111 0.000832 5.79370 6.67052 14.09049 -0.006961 0.003220 0.000053 1.91065 18.97829 11.29065 -0.009508 -0.015119 -0.008793 5.73390 2.70473 18.89893 0.011790 0.002522 -0.016919 7.79355 20.69288 9.16366 0.018315 0.000973 0.004429 -0.85682 17.44109 16.66126 -0.002597 -0.012563 -0.014413 3.63283 22.66469 10.30937 0.019111 -0.003111 0.000832 2.71198 15.67798 15.29521 0.019612 0.008041 0.007204 4.73914 19.40347 14.09049 -0.006961 0.003220 0.000053 2.96520 6.24533 11.29065 -0.009508 -0.015119 -0.008793 4.67934 15.43769 18.89893 0.011790 0.002522 -0.016919 1.74312 12.70356 18.99072 0.010595 0.010100 -0.000706 0.19774 4.70814 16.66126 -0.002597 -0.012563 -0.014413 3.76654 2.94503 15.29521 0.019612 0.008041 0.007204 2.79768 -0.02939 18.99072 0.010595 0.010100 -0.000706 1.58300 9.69222 10.30229 0.007349 0.008535 0.000964 7.66486 10.38069 11.12705 0.007505 0.023381 0.003333 3.07008 6.00690 15.56547 -0.009667 -0.000525 0.010533 4.70528 19.69658 9.70040 0.000612 -0.008290 -0.003715 2.80066 3.61935 18.31457 0.004434 -0.007419 0.014839 0.52845 22.42517 10.30229 0.007349 0.008535 0.000964 5.91665 16.09280 15.46668 0.012182 0.024007 -0.004327 6.61030 23.11365 11.12705 0.007505 0.023381 0.003333 -0.26741 14.91041 14.53545 0.024135 0.007429 0.006063 2.01552 18.73985 15.56547 -0.009667 -0.000525 0.010533 5.75984 6.96363 9.70040 0.000612 -0.008290 -0.003715 1.74610 16.35230 18.31457 0.004434 -0.007419 0.014839 4.37242 11.68884 20.03307 0.002075 0.027932 0.014905 6.97121 3.35984 15.46668 0.012182 0.024007 -0.004327 0.78715 2.17745 14.53545 0.024135 0.007429 0.006063 3.31786 24.42180 20.03307 0.002075 0.027932 0.014905 ----------------------------------------------------------------------------------- total drift: -0.166266 -0.207278 -0.336769 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1206385620 eV energy without entropy= -1371.1206385620 energy(sigma->0) = -1371.12063856 d Force = 0.6302716E-02[ 0.554E-02, 0.706E-02] d Energy = 0.6365286E-02-0.626E-04 d Force =-0.5846855E+01[-0.584E+01,-0.585E+01] d Ewald =-0.5846857E+01 0.209E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006365 1 .order -0.006303 -0.007065 -0.005541 (g-gl).g = 0.420E-01 g.g = 0.423E-01 gl.gl = 0.372E-01 g(Force) = 0.423E-01 g(Stress)= 0.000E+00 ortho = 0.107E-02 gamma = 1.12892 trial = 0.16226 opt step = 0.64903 (harmonic = 0.75234) maximal distance =0.01124685 next E = -1371.130651 (d E = -0.01638) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1605162E-02 (-0.4245614E+00) number of electron 1119.9999946 magnetization augmentation part 70.0903012 magnetization free energy = -0.135028530868E+04 energy without entropy= -0.135028530868E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.8280521E-02 (-0.9983976E-02) number of electron 1119.9999946 magnetization augmentation part 70.0898341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9767 0.9767 free energy = -0.135029358920E+04 energy without entropy= -0.135029358920E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.6432535E-03 (-0.2890619E-03) number of electron 1119.9999946 magnetization augmentation part 70.0898128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 1.0233 1.7866 free energy = -0.135029294595E+04 energy without entropy= -0.135029294595E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1509218E-03 (-0.2066033E-03) number of electron 1119.9999946 magnetization augmentation part 70.0903117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3103 2.1265 0.9022 0.9022 free energy = -0.135029279503E+04 energy without entropy= -0.135029279503E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2242578E-04 (-0.3195748E-04) number of electron 1119.9999946 magnetization augmentation part 70.0903117 magnetization free energy = -0.135029277260E+04 energy without entropy= -0.135029277260E+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 -43.3985 2 -42.7568 3 -43.3985 4 -42.8266 5 -42.9258 6 -42.8900 7 -42.8434 8 -42.7568 9 -42.5970 10 -42.8266 11 -42.9258 12 -42.9503 13 -42.8900 14 -42.8434 15 -42.5970 16 -42.9503 17 -98.1100 18 -98.8927 19 -98.6971 20 -98.0342 21 -98.1100 22 -98.5683 23 -98.8271 24 -98.8927 25 -98.6971 26 -98.0342 27 -98.8024 28 -98.5683 29 -98.8271 30 -98.6487 31 -98.8024 32 -98.6487 33 -77.7085 34 -77.9129 35 -77.9284 36 -77.2782 37 -78.8059 38 -77.7085 39 -78.1357 40 -78.4899 41 -78.3932 42 -78.3809 43 -77.6238 44 -78.4114 45 -78.3755 46 -77.2990 47 -78.5575 48 -78.0048 49 -77.8739 50 -77.9129 51 -78.2720 52 -78.4146 53 -77.9284 54 -78.2512 55 -78.5811 56 -78.4342 57 -78.2990 58 -77.7580 59 -77.2782 60 -77.8887 61 -78.1551 62 -78.8909 63 -78.6820 64 -78.8049 65 -78.8212 66 -78.5950 67 -78.4248 68 -77.8651 69 -78.8059 70 -79.2136 71 -79.4111 72 -78.6235 73 -78.7080 74 -78.9107 75 -77.7791 76 -78.1357 77 -78.4899 78 -78.2102 79 -78.3932 80 -78.3809 81 -77.6238 82 -78.3268 83 -78.4114 84 -78.3755 85 -77.2990 86 -78.3590 87 -78.5575 88 -78.0048 89 -77.8739 90 -78.4617 91 -78.2720 92 -78.4146 93 -78.3374 94 -78.2512 95 -78.5811 96 -78.3621 97 -78.4342 98 -78.2990 99 -77.7580 100 -78.2995 101 -77.8887 102 -78.1551 103 -77.9768 104 -78.8909 105 -78.8842 106 -78.4420 107 -78.4930 108 -78.6820 109 -78.8049 110 -78.8212 111 -78.6143 112 -78.5950 113 -78.4248 114 -77.8651 115 -78.7399 116 -79.2136 117 -79.4111 118 -79.4140 119 -78.6235 120 -78.7080 121 -78.9107 122 -78.6549 123 -77.7791 124 -78.6279 125 -78.2102 126 -78.3268 127 -78.3590 128 -78.4617 129 -78.3374 130 -78.3621 131 -78.2995 132 -77.9768 133 -78.8842 134 -78.4420 135 -78.4930 136 -78.6143 137 -78.7399 138 -79.4140 139 -78.6549 140 -78.6279 141 -42.5661 142 -42.0871 143 -42.1161 144 -42.4980 145 -42.0048 146 -42.0932 147 -41.4126 148 -41.7239 149 -42.2093 150 -42.9258 151 -41.9199 152 -41.9421 153 -41.5983 154 -42.2949 155 -41.7668 156 -41.0933 157 -42.5661 158 -42.7963 159 -42.8116 160 -42.0871 161 -42.5105 162 -42.8393 163 -41.6872 164 -42.1672 165 -43.0295 166 -42.1492 167 -42.1149 168 -41.5709 169 -41.4761 170 -41.7667 171 -42.1161 172 -42.5684 173 -42.4980 174 -42.4590 175 -41.4933 176 -42.5915 177 -42.1190 178 -40.8255 179 -42.0048 180 -42.0932 181 -41.4126 182 -41.7074 183 -41.7239 184 -42.2093 185 -42.9258 186 -42.0952 187 -41.9199 188 -41.9421 189 -41.5983 190 -41.8373 191 -42.2949 192 -41.7668 193 -41.0933 194 -42.1700 195 -42.7963 196 -42.8116 197 -43.0750 198 -42.5105 199 -42.8393 200 -42.8528 201 -41.6872 202 -42.1672 203 -43.0295 204 -42.1696 205 -42.1492 206 -42.1149 207 -41.5709 208 -42.0448 209 -41.4761 210 -42.1959 211 -41.7667 212 -42.1850 213 -42.5684 214 -42.4590 215 -41.4933 216 -42.5915 217 -42.1190 218 -40.8255 219 -41.7074 220 -42.0952 221 -41.8373 222 -42.1700 223 -43.0750 224 -42.8528 225 -42.1696 226 -42.0448 227 -42.1959 228 -42.1850 229 -39.3186 230 -38.5462 231 -38.8046 232 -38.6640 233 -38.7896 234 -39.3186 235 -39.0469 236 -38.5462 237 -38.8023 238 -38.8046 239 -38.6640 240 -38.7896 241 -38.8302 242 -39.0469 243 -38.8023 244 -38.8302 245 -96.5885 246 -96.3756 247 -97.0395 248 -96.8416 249 -96.6479 250 -96.5885 251 -97.3985 252 -96.3756 253 -96.9668 254 -97.0395 255 -96.8416 256 -96.6479 257 -96.2125 258 -97.3985 259 -96.9668 260 -96.2125 E-fermi : -3.5220 XC(G=0): -4.2013 alpha+bet : -3.4415 Fermi energy: -3.5219894930 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0211 2.00000 2 -32.0211 2.00000 3 -31.7637 2.00000 4 -31.7637 2.00000 5 -31.5589 2.00000 6 -31.5589 2.00000 7 -31.5364 2.00000 8 -31.5364 2.00000 9 -31.5335 2.00000 10 -31.5335 2.00000 11 -31.5135 2.00000 12 -31.5135 2.00000 13 -31.3895 2.00000 14 -31.3895 2.00000 15 -31.2716 2.00000 16 -31.2716 2.00000 17 -27.3074 2.00000 18 -27.3074 2.00000 19 -27.2711 2.00000 20 -27.2711 2.00000 21 -27.1803 2.00000 22 -27.1803 2.00000 23 -27.0656 2.00000 24 -27.0656 2.00000 25 -27.0634 2.00000 26 -27.0634 2.00000 27 -26.9219 2.00000 28 -26.9219 2.00000 29 -26.4663 2.00000 30 -26.4663 2.00000 31 -26.3875 2.00000 32 -26.3875 2.00000 33 -24.1022 2.00000 34 -24.1022 2.00000 35 -24.0168 2.00000 36 -24.0168 2.00000 37 -23.9250 2.00000 38 -23.9250 2.00000 39 -23.5904 2.00000 40 -23.5879 2.00000 41 -23.5571 2.00000 42 -23.5548 2.00000 43 -23.5449 2.00000 44 -23.5438 2.00000 45 -23.5238 2.00000 46 -23.5212 2.00000 47 -23.4884 2.00000 48 -23.4868 2.00000 49 -23.4265 2.00000 50 -23.4264 2.00000 51 -23.4170 2.00000 52 -23.4168 2.00000 53 -23.3944 2.00000 54 -23.3937 2.00000 55 -23.3757 2.00000 56 -23.3754 2.00000 57 -23.3581 2.00000 58 -23.3579 2.00000 59 -23.3339 2.00000 60 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-0.015728 0.007372 -0.001519 2.53952 5.53081 19.66327 -0.018152 0.034279 0.003458 1.35657 8.04349 17.32795 0.038227 0.024665 0.009752 6.45176 17.36451 8.38694 0.017982 -0.014486 -0.006899 1.38020 5.33118 20.64994 0.064557 0.079440 -0.012178 8.65701 0.26441 10.51003 -0.054299 0.067624 0.000616 7.72314 10.58114 13.70826 -0.009534 0.038369 -0.015478 -0.73071 14.98359 11.43357 -0.023129 0.009223 -0.020062 7.12149 0.32314 10.84840 0.040482 0.017733 -0.023248 6.20471 10.79027 13.46989 -0.019431 0.004030 0.019434 0.33190 14.00417 12.13376 -0.033964 -0.020985 0.014124 1.06809 8.47158 11.81191 -0.001808 0.002627 -0.009321 6.66940 17.08212 13.82626 0.003929 0.012901 -0.010750 0.58056 1.13347 21.26229 -0.005321 0.027298 -0.008476 1.27424 8.36955 13.35476 0.014813 0.006219 0.008799 6.30615 16.99596 12.31043 -0.010893 -0.017921 -0.018588 0.72429 2.59375 20.64278 0.003515 -0.025835 0.033395 2.44057 8.16253 9.01935 -0.041802 0.017809 0.012487 3.54613 7.19349 8.48968 -0.022609 -0.023849 -0.019548 0.63198 24.35759 11.51226 -0.003232 0.010752 0.046766 5.76972 14.26355 13.83062 0.011604 0.088512 0.015745 0.29124 24.38613 13.03516 0.011932 0.013080 -0.027800 6.24852 12.77256 13.83928 -0.059969 0.037465 -0.022614 5.07230 19.16039 18.35553 0.006029 -0.007436 0.030439 -0.00625 21.56477 19.60780 -0.011976 -0.064479 -0.016956 4.76611 20.70384 18.54971 0.001051 0.003155 -0.016519 0.18887 19.96178 19.95080 -0.016328 0.020296 0.001285 5.94826 19.94765 11.31979 -0.009734 -0.000582 -0.014164 1.79707 5.41480 14.10429 -0.003290 0.014666 0.004864 5.81895 12.93964 20.33900 0.039654 0.033980 0.010603 0.51538 14.97110 17.77323 0.000710 -0.020849 -0.004529 6.67714 21.23978 11.85299 -0.003543 -0.007812 0.004427 0.97144 4.12602 13.67401 0.000939 -0.003214 -0.007265 6.36378 14.22835 21.15767 0.012458 0.032784 -0.035061 -0.28109 14.33247 16.55003 0.000474 0.007767 0.010267 1.60738 20.56711 16.50868 -0.016324 -0.003143 -0.010342 6.08674 4.89901 8.95636 -0.015728 0.007372 -0.001519 1.48496 18.26377 19.66327 -0.018152 0.034279 0.003458 4.80700 10.31851 18.39406 -0.007870 0.000504 0.000532 0.30201 20.77644 17.32795 0.038227 0.024665 0.009752 7.50631 4.63156 8.38694 0.017982 -0.014486 -0.006899 0.32564 18.06413 20.64994 0.064557 0.079440 -0.012178 6.27423 9.80538 18.44984 0.008969 0.011127 0.003825 6.66858 23.31410 13.70826 -0.009534 0.038369 -0.015478 0.32385 2.25064 11.43357 -0.023129 0.009223 -0.020062 -0.34559 12.04022 15.18589 -0.022453 -0.026299 0.042576 5.15015 23.52322 13.46989 -0.019431 0.004030 0.019434 1.38646 1.27122 12.13376 -0.033964 -0.020985 0.014124 1.11921 12.56503 14.94167 -0.006272 0.004585 0.011025 0.01353 21.20454 11.81191 -0.001808 0.002627 -0.009321 7.72396 4.34916 13.82626 0.003929 0.012901 -0.010750 -0.47400 13.86642 21.26229 -0.005321 0.027298 -0.008476 6.50519 14.55559 16.76756 0.005277 -0.002282 -0.005314 0.21968 21.10250 13.35476 0.014813 0.006219 0.008799 7.36071 4.26301 12.31043 -0.010893 -0.017921 -0.018588 -0.33027 15.32670 20.64278 0.003515 -0.025835 0.033395 6.14407 13.04412 17.01579 -0.014137 -0.012594 -0.047056 1.38601 20.89549 9.01935 -0.041802 0.017809 0.012487 5.02075 17.48029 16.74201 0.013382 -0.011453 -0.008317 2.49157 19.92644 8.48968 -0.022609 -0.023849 -0.019548 3.60114 18.08467 17.08826 -0.002429 0.012417 -0.000417 6.82428 1.53060 13.83062 0.011604 0.088512 0.015745 7.30308 0.03961 13.83928 -0.059969 0.037465 -0.022614 6.12686 6.42744 18.35553 0.006029 -0.007436 0.030439 1.04831 8.83182 19.60780 -0.011976 -0.064479 -0.016956 5.82067 7.97088 18.54971 0.001051 0.003155 -0.016519 1.24342 7.22883 19.95080 -0.016328 0.020296 0.001285 1.56994 2.23815 17.77323 0.000710 -0.020849 -0.004529 0.77347 1.59952 16.55003 0.000474 0.007767 0.010267 3.75244 23.05147 18.39406 -0.007870 0.000504 0.000532 5.21967 22.53833 18.44984 0.008969 0.011127 0.003825 -1.40015 24.77317 15.18589 -0.022453 -0.026299 0.042576 0.06465 25.29798 14.94167 -0.006272 0.004585 0.011025 7.55975 1.82264 16.76756 0.005277 -0.002282 -0.005314 7.19863 0.31117 17.01579 -0.014137 -0.012594 -0.047056 6.07531 4.74733 16.74201 0.013382 -0.011453 -0.008317 4.65570 5.35172 17.08826 -0.002429 0.012417 -0.000417 8.84931 7.95905 9.16421 0.020141 0.000466 0.003199 4.68865 9.93139 10.30866 0.019275 -0.005558 0.005290 5.79374 6.67051 14.09004 -0.007765 0.002800 0.000134 1.91063 18.97744 11.29006 -0.007714 -0.014917 -0.009754 5.73439 2.70473 18.89807 0.008543 -0.001782 -0.017518 7.79475 20.69200 9.16421 0.020141 0.000466 0.003199 -0.85539 17.44043 16.66158 -0.000739 -0.005819 -0.016493 3.63409 22.66435 10.30866 0.019275 -0.005558 0.005290 2.71382 15.67828 15.29546 0.020481 0.007139 0.008160 4.73918 19.40347 14.09004 -0.007765 0.002800 0.000134 2.96519 6.24448 11.29006 -0.007714 -0.014917 -0.009754 4.67983 15.43769 18.89807 0.008543 -0.001782 -0.017518 1.74417 12.70351 18.99059 0.009577 0.009514 0.001932 0.19917 4.70747 16.66158 -0.000739 -0.005819 -0.016493 3.76838 2.94532 15.29546 0.020481 0.007139 0.008160 2.79873 -0.02944 18.99059 0.009577 0.009514 0.001932 1.58335 9.69383 10.30262 0.006797 0.010365 0.003414 7.66513 10.38206 11.12807 0.010817 0.018712 0.003113 3.07018 6.00657 15.56644 -0.007249 -0.002073 0.010639 4.70466 19.69581 9.69946 0.002336 -0.008070 -0.005260 2.80086 3.61681 18.31531 0.007904 -0.001467 0.016525 0.52879 22.42678 10.30262 0.006797 0.010365 0.003414 5.91860 16.09664 15.46714 0.011857 0.019640 -0.001159 6.61058 23.11501 11.12807 0.010817 0.018712 0.003113 -0.26556 14.91172 14.53643 0.023737 0.009617 -0.000645 2.01562 18.73952 15.56644 -0.007249 -0.002073 0.010639 5.75922 6.96286 9.69946 0.002336 -0.008070 -0.005260 1.74630 16.34977 18.31531 0.007904 -0.001467 0.016525 4.37257 11.69037 20.03372 0.001332 0.027904 0.015270 6.97316 3.36369 15.46714 0.011857 0.019640 -0.001159 0.78900 2.17876 14.53643 0.023737 0.009617 -0.000645 3.31801 24.42333 20.03372 0.001332 0.027904 0.015270 ----------------------------------------------------------------------------------- total drift: -0.232687 -0.245022 -0.343575 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1308072133 eV energy without entropy= -1371.1308072133 energy(sigma->0) = -1371.13080721 d Force = 0.1011641E-01[ 0.361E-02, 0.166E-01] d Energy = 0.1016865E-01-0.522E-04 d Force =-0.1749657E+02[-0.175E+02,-0.175E+02] d Ewald =-0.1749658E+02 0.163E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4381376E-02 (-0.1063337E+00) number of electron 1119.9999947 magnetization augmentation part 70.0836112 magnetization free energy = -0.135029717640E+04 energy without entropy= -0.135029717640E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2250614E-02 (-0.2775112E-02) number of electron 1119.9999947 magnetization augmentation part 70.0879158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0408 1.0408 free energy = -0.135029942702E+04 energy without entropy= -0.135029942702E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2549950E-03 (-0.8813800E-04) number of electron 1119.9999947 magnetization augmentation part 70.0849370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5105 1.0469 1.9741 free energy = -0.135029917202E+04 energy without entropy= -0.135029917202E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.4481949E-04 (-0.5249896E-04) number of electron 1119.9999947 magnetization augmentation part 70.0849370 magnetization free energy = -0.135029912720E+04 energy without entropy= -0.135029912720E+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 -43.4006 2 -42.7569 3 -43.4006 4 -42.8291 5 -42.9283 6 -42.8919 7 -42.8465 8 -42.7569 9 -42.5985 10 -42.8291 11 -42.9283 12 -42.9501 13 -42.8919 14 -42.8465 15 -42.5985 16 -42.9501 17 -98.1100 18 -98.8945 19 -98.7085 20 -98.0329 21 -98.1100 22 -98.5740 23 -98.8393 24 -98.8945 25 -98.7085 26 -98.0329 27 -98.8047 28 -98.5740 29 -98.8393 30 -98.6534 31 -98.8047 32 -98.6534 33 -77.7143 34 -77.9285 35 -77.9256 36 -77.2490 37 -78.8144 38 -77.7143 39 -78.1400 40 -78.5014 41 -78.3990 42 -78.3915 43 -77.6262 44 -78.4115 45 -78.3801 46 -77.3023 47 -78.5571 48 -78.0032 49 -77.8725 50 -77.9285 51 -78.2721 52 -78.4266 53 -77.9256 54 -78.2558 55 -78.5912 56 -78.4321 57 -78.3086 58 -77.7554 59 -77.2490 60 -77.8919 61 -78.1522 62 -78.8951 63 -78.6831 64 -78.8061 65 -78.8196 66 -78.5973 67 -78.4225 68 -77.8763 69 -78.8144 70 -79.2130 71 -79.4185 72 -78.6249 73 -78.7095 74 -78.9117 75 -77.7796 76 -78.1400 77 -78.5014 78 -78.2153 79 -78.3990 80 -78.3915 81 -77.6262 82 -78.3299 83 -78.4115 84 -78.3801 85 -77.3023 86 -78.3591 87 -78.5571 88 -78.0032 89 -77.8725 90 -78.4615 91 -78.2721 92 -78.4266 93 -78.3396 94 -78.2558 95 -78.5912 96 -78.3690 97 -78.4321 98 -78.3086 99 -77.7554 100 -78.3007 101 -77.8919 102 -78.1522 103 -77.9732 104 -78.8951 105 -78.8880 106 -78.4415 107 -78.4948 108 -78.6831 109 -78.8061 110 -78.8196 111 -78.6184 112 -78.5973 113 -78.4225 114 -77.8763 115 -78.7396 116 -79.2130 117 -79.4185 118 -79.4145 119 -78.6249 120 -78.7095 121 -78.9117 122 -78.6614 123 -77.7796 124 -78.6278 125 -78.2153 126 -78.3299 127 -78.3591 128 -78.4615 129 -78.3396 130 -78.3690 131 -78.3007 132 -77.9732 133 -78.8880 134 -78.4415 135 -78.4948 136 -78.6184 137 -78.7396 138 -79.4145 139 -78.6614 140 -78.6278 141 -42.5927 142 -42.1158 143 -42.1253 144 -42.5081 145 -42.0049 146 -42.0948 147 -41.4199 148 -41.7253 149 -42.2065 150 -42.9273 151 -41.9233 152 -41.9333 153 -41.6200 154 -42.3019 155 -41.7613 156 -41.1283 157 -42.5927 158 -42.7963 159 -42.8208 160 -42.1158 161 -42.5113 162 -42.8515 163 -41.6881 164 -42.1701 165 -43.0312 166 -42.1504 167 -42.1115 168 -41.5716 169 -41.4765 170 -41.7664 171 -42.1253 172 -42.5562 173 -42.5081 174 -42.4729 175 -41.4961 176 -42.5993 177 -42.1217 178 -40.8318 179 -42.0049 180 -42.0948 181 -41.4199 182 -41.7144 183 -41.7253 184 -42.2065 185 -42.9273 186 -42.1074 187 -41.9233 188 -41.9333 189 -41.6200 190 -41.8378 191 -42.3019 192 -41.7613 193 -41.1283 194 -42.1646 195 -42.7963 196 -42.8208 197 -43.0730 198 -42.5113 199 -42.8515 200 -42.8511 201 -41.6881 202 -42.1701 203 -43.0312 204 -42.1791 205 -42.1504 206 -42.1115 207 -41.5716 208 -42.0424 209 -41.4765 210 -42.1924 211 -41.7664 212 -42.1832 213 -42.5562 214 -42.4729 215 -41.4961 216 -42.5993 217 -42.1217 218 -40.8318 219 -41.7144 220 -42.1074 221 -41.8378 222 -42.1646 223 -43.0730 224 -42.8511 225 -42.1791 226 -42.0424 227 -42.1924 228 -42.1832 229 -39.3189 230 -38.5449 231 -38.8048 232 -38.6645 233 -38.7903 234 -39.3189 235 -39.0476 236 -38.5449 237 -38.8030 238 -38.8048 239 -38.6645 240 -38.7903 241 -38.8285 242 -39.0476 243 -38.8030 244 -38.8285 245 -96.5877 246 -96.3749 247 -97.0417 248 -96.8417 249 -96.6482 250 -96.5877 251 -97.4014 252 -96.3749 253 -96.9693 254 -97.0417 255 -96.8417 256 -96.6482 257 -96.2078 258 -97.4014 259 -96.9693 260 -96.2078 E-fermi : -3.4077 XC(G=0): -4.2039 alpha+bet : -3.4415 Fermi energy: -3.4077348061 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0214 2.00000 2 -32.0214 2.00000 3 -31.7644 2.00000 4 -31.7644 2.00000 5 -31.5572 2.00000 6 -31.5572 2.00000 7 -31.5372 2.00000 8 -31.5372 2.00000 9 -31.5340 2.00000 10 -31.5340 2.00000 11 -31.5144 2.00000 12 -31.5144 2.00000 13 -31.3900 2.00000 14 -31.3900 2.00000 15 -31.2704 2.00000 16 -31.2704 2.00000 17 -27.3058 2.00000 18 -27.3058 2.00000 19 -27.2664 2.00000 20 -27.2664 2.00000 21 -27.1778 2.00000 22 -27.1778 2.00000 23 -27.0604 2.00000 24 -27.0604 2.00000 25 -27.0566 2.00000 26 -27.0566 2.00000 27 -26.9186 2.00000 28 -26.9186 2.00000 29 -26.4568 2.00000 30 -26.4568 2.00000 31 -26.3920 2.00000 32 -26.3920 2.00000 33 -24.1015 2.00000 34 -24.1015 2.00000 35 -24.0271 2.00000 36 -24.0271 2.00000 37 -23.9266 2.00000 38 -23.9266 2.00000 39 -23.5924 2.00000 40 -23.5902 2.00000 41 -23.5561 2.00000 42 -23.5546 2.00000 43 -23.5483 2.00000 44 -23.5479 2.00000 45 -23.5254 2.00000 46 -23.5227 2.00000 47 -23.4983 2.00000 48 -23.4963 2.00000 49 -23.4416 2.00000 50 -23.4416 2.00000 51 -23.4227 2.00000 52 -23.4225 2.00000 53 -23.3962 2.00000 54 -23.3956 2.00000 55 -23.3781 2.00000 56 -23.3776 2.00000 57 -23.3581 2.00000 58 -23.3578 2.00000 59 -23.3371 2.00000 60 -23.3367 2.00000 61 -23.3043 2.00000 62 -23.3040 2.00000 63 -23.2239 2.00000 64 -23.2239 2.00000 65 -23.2153 2.00000 66 -23.2149 2.00000 67 -23.2006 2.00000 68 -23.2006 2.00000 69 -23.1386 2.00000 70 -23.1383 2.00000 71 -23.0982 2.00000 72 -23.0980 2.00000 73 -23.0636 2.00000 74 -23.0634 2.00000 75 -23.0551 2.00000 76 -23.0550 2.00000 77 -23.0336 2.00000 78 -23.0325 2.00000 79 -22.9997 2.00000 80 -22.9993 2.00000 81 -22.9913 2.00000 82 -22.9912 2.00000 83 -22.9618 2.00000 84 -22.9615 2.00000 85 -22.9499 2.00000 86 -22.9496 2.00000 87 -22.9133 2.00000 88 -22.9128 2.00000 89 -22.9088 2.00000 90 -22.9087 2.00000 91 -22.8846 2.00000 92 -22.8838 2.00000 93 -22.8565 2.00000 94 -22.8558 2.00000 95 -22.8422 2.00000 96 -22.8422 2.00000 97 -22.8297 2.00000 98 -22.8297 2.00000 99 -22.7550 2.00000 100 -22.7549 2.00000 101 -22.7538 2.00000 102 -22.7537 2.00000 103 -22.7164 2.00000 104 -22.7162 2.00000 105 -22.7068 2.00000 106 -22.7067 2.00000 107 -22.6359 2.00000 108 -22.6359 2.00000 109 -22.4726 2.00000 110 -22.4722 2.00000 111 -22.4693 2.00000 112 -22.4693 2.00000 113 -22.3603 2.00000 114 -22.3603 2.00000 115 -22.3002 2.00000 116 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0.013140 -0.017406 -0.005557 1.38096 5.33275 20.65053 0.014697 0.022165 0.005374 8.65736 0.26562 10.50940 0.007255 0.009807 -0.000811 7.72248 10.58408 13.70646 -0.004789 0.035111 -0.017332 -0.73173 14.98237 11.43116 -0.034092 0.012925 -0.015912 7.12295 0.32314 10.84760 -0.003770 -0.030034 -0.000997 6.20365 10.79038 13.47015 -0.024964 0.003373 0.014400 0.32915 14.00311 12.13345 -0.029899 -0.030371 0.030859 1.06835 8.47167 11.81211 -0.002440 0.001469 -0.010030 6.66987 17.08242 13.82634 0.003663 0.010691 -0.004170 0.58019 1.13386 21.26195 -0.009032 0.009798 0.000934 1.27463 8.36996 13.35472 0.013431 0.003262 0.008090 6.30700 16.99573 12.31022 0.001066 -0.002911 -0.001275 0.72447 2.59277 20.64375 0.007868 -0.035508 0.020004 2.43899 8.16333 9.01980 -0.035382 0.017459 0.012411 3.54388 7.19288 8.48858 -0.031156 -0.018622 -0.016432 0.63265 24.35729 11.51366 -0.003417 -0.000971 0.018450 5.77097 14.26485 13.82922 0.005931 0.027748 -0.012925 0.29132 24.38687 13.03469 0.002278 0.002118 -0.002978 6.24603 12.77192 13.84229 -0.028187 0.006656 0.002037 5.07208 19.16022 18.35629 0.003081 -0.011947 0.026115 -0.00589 21.56372 19.60723 0.000495 -0.040301 -0.018329 4.76579 20.70378 18.54894 -0.005814 0.011201 -0.020586 0.18925 19.96155 19.95061 -0.016063 0.017009 0.004595 5.94842 19.94764 11.31925 -0.007820 0.000011 -0.011192 1.79746 5.41504 14.10441 -0.003671 0.015326 0.004459 5.81953 12.94049 20.33993 0.020312 0.016191 0.015281 0.51574 14.97033 17.77305 0.009175 -0.010990 -0.001786 6.67754 21.23966 11.85265 -0.004466 -0.006639 0.005328 0.97179 4.12631 13.67355 0.003288 0.012205 -0.009783 6.36378 14.23111 21.15618 0.004617 0.037909 -0.020381 -0.28066 14.33316 16.55003 -0.004639 0.010174 -0.018111 1.60655 20.56686 16.50802 -0.011349 -0.008183 -0.012069 6.08687 4.89904 8.95549 0.000845 -0.012233 -0.010926 1.48464 18.26481 19.66367 -0.000961 0.008051 -0.023663 4.80685 10.31802 18.39334 -0.006028 -0.000413 -0.000293 0.30274 20.77722 17.32868 0.024048 0.015961 0.014867 7.50712 4.63104 8.38651 0.013140 -0.017406 -0.005557 0.32640 18.06570 20.65053 0.014697 0.022165 0.005374 6.27463 9.80567 18.44973 -0.001984 0.008411 -0.003616 6.66792 23.31704 13.70646 -0.004789 0.035111 -0.017332 0.32283 2.24941 11.43116 -0.034092 0.012925 -0.015912 -0.34649 12.03932 15.18904 -0.015341 -0.029615 0.040300 5.14910 23.52333 13.47015 -0.024964 0.003373 0.014400 1.38371 1.27016 12.13345 -0.029899 -0.030371 0.030859 1.11757 12.56578 14.94280 -0.011403 -0.002698 0.009462 0.01379 21.20463 11.81211 -0.002440 0.001469 -0.010030 7.72443 4.34946 13.82634 0.003663 0.010691 -0.004170 -0.47437 13.86681 21.26195 -0.009032 0.009798 0.000934 6.50527 14.55549 16.76782 0.010181 0.016243 -0.008484 0.22007 21.10292 13.35472 0.013431 0.003262 0.008090 7.36156 4.26278 12.31022 0.001066 -0.002911 -0.001275 -0.33009 15.32573 20.64375 0.007868 -0.035508 0.020004 6.14433 13.04531 17.01393 -0.001092 -0.003149 -0.025653 1.38443 20.89628 9.01980 -0.035382 0.017459 0.012411 5.02062 17.48020 16.74207 0.008164 -0.005110 0.002463 2.48932 19.92584 8.48858 -0.031156 -0.018622 -0.016432 3.60113 18.08490 17.08909 0.007800 0.010018 0.004669 6.82553 1.53189 13.82922 0.005931 0.027748 -0.012925 7.30059 0.03896 13.84229 -0.028187 0.006656 0.002037 6.12664 6.42727 18.35629 0.003081 -0.011947 0.026115 1.04867 8.83077 19.60723 0.000495 -0.040301 -0.018329 5.82035 7.97082 18.54894 -0.005814 0.011201 -0.020586 1.24380 7.22860 19.95061 -0.016063 0.017009 0.004595 1.57030 2.23737 17.77305 0.009175 -0.010990 -0.001786 0.77390 1.60021 16.55003 -0.004639 0.010174 -0.018111 3.75229 23.05098 18.39334 -0.006028 -0.000413 -0.000293 5.22007 22.53863 18.44973 -0.001984 0.008411 -0.003616 -1.40104 24.77227 15.18904 -0.015341 -0.029615 0.040300 0.06301 25.29873 14.94280 -0.011403 -0.002698 0.009462 7.55983 1.82253 16.76782 0.010181 0.016243 -0.008484 7.19889 0.31236 17.01393 -0.001092 -0.003149 -0.025653 6.07518 4.74725 16.74207 0.008164 -0.005110 0.002463 4.65569 5.35194 17.08909 0.007800 0.010018 0.004669 8.85004 7.95871 9.16447 0.017885 0.000539 0.001736 4.68939 9.93119 10.30845 0.015768 -0.003798 0.002539 5.79365 6.67055 14.08986 -0.005977 0.002900 0.000787 1.91052 18.97692 11.28971 -0.005388 -0.013051 -0.007529 5.73469 2.70471 18.89751 0.007046 -0.004705 -0.017058 7.79548 20.69167 9.16447 0.017885 0.000539 0.001736 -0.85484 17.44010 16.66150 -0.000413 -0.005168 -0.014796 3.63483 22.66414 10.30845 0.015768 -0.003798 0.002539 2.71480 15.67848 15.29566 0.021875 0.008074 0.009784 4.73909 19.40350 14.08986 -0.005977 0.002900 0.000787 2.96508 6.24396 11.28971 -0.005388 -0.013051 -0.007529 4.68014 15.43766 18.89751 0.007046 -0.004705 -0.017058 1.74470 12.70361 18.99057 0.007554 0.009872 0.002623 0.19972 4.70714 16.66150 -0.000413 -0.005168 -0.014796 3.76936 2.94553 15.29566 0.021875 0.008074 0.009784 2.79926 -0.02935 18.99057 0.007554 0.009872 0.002623 1.58356 9.69458 10.30279 0.006185 0.008706 0.004948 7.66538 10.38282 11.12851 0.011858 0.014707 0.003270 3.07013 6.00641 15.56695 -0.006386 -0.002505 0.010679 4.70445 19.69541 9.69903 0.004043 -0.008588 -0.004311 2.80104 3.61580 18.31581 0.008347 0.000740 0.016407 0.52901 22.42754 10.30279 0.006185 0.008706 0.004948 5.91951 16.09839 15.46730 0.010196 0.013541 -0.000696 6.61082 23.11578 11.12851 0.011858 0.014707 0.003270 -0.26453 14.91235 14.53681 0.022568 0.010295 -0.004924 2.01557 18.73937 15.56695 -0.006386 -0.002505 0.010679 5.75901 6.96246 9.69903 0.004043 -0.008588 -0.004311 1.74648 16.34876 18.31581 0.008347 0.000740 0.016407 4.37264 11.69132 20.03417 -0.000186 0.023105 0.012509 6.97407 3.36543 15.46730 0.010196 0.013541 -0.000696 0.79002 2.17940 14.53681 0.022568 0.010295 -0.004924 3.31809 24.42427 20.03417 -0.000186 0.023105 0.012509 ----------------------------------------------------------------------------------- total drift: -0.261312 -0.153870 -0.373246 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1389297847 eV energy without entropy= -1371.1389297847 energy(sigma->0) = -1371.13892978 d Force = 0.7943281E-02[ 0.477E-02, 0.111E-01] d Energy = 0.8122571E-02-0.179E-03 d Force = 0.6893592E+01[ 0.689E+01, 0.690E+01] d Ewald = 0.6893592E+01-0.658E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008123 1 .order -0.007943 -0.011112 -0.004775 (g-gl).g = 0.310E-01 g.g = 0.374E-01 gl.gl = 0.423E-01 g(Force) = 0.374E-01 g(Stress)= 0.000E+00 ortho = 0.742E-02 gamma = 0.73235 trial = 0.25961 opt step = 0.45523 (harmonic = 0.45523) maximal distance =0.00552732 next E = -1371.140549 (d E = -0.00974) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1823926E-03 (-0.6074530E-01) number of electron 1119.9999948 magnetization augmentation part 70.0794486 magnetization free energy = -0.135029898963E+04 energy without entropy= -0.135029898963E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1272293E-02 (-0.1598675E-02) number of electron 1119.9999948 magnetization augmentation part 70.0831119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0504 1.0504 free energy = -0.135030026192E+04 energy without entropy= -0.135030026192E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1554176E-03 (-0.5215537E-04) number of electron 1119.9999948 magnetization augmentation part 70.0807516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5037 1.0365 1.9708 free energy = -0.135030010651E+04 energy without entropy= -0.135030010651E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.2877078E-04 (-0.3098717E-04) number of electron 1119.9999948 magnetization augmentation part 70.0807516 magnetization free energy = -0.135030007773E+04 energy without entropy= -0.135030007773E+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 -43.4035 2 -42.7577 3 -43.4035 4 -42.8322 5 -42.9322 6 -42.8931 7 -42.8508 8 -42.7577 9 -42.5998 10 -42.8322 11 -42.9322 12 -42.9513 13 -42.8931 14 -42.8508 15 -42.5998 16 -42.9513 17 -98.1084 18 -98.8962 19 -98.7153 20 -98.0330 21 -98.1084 22 -98.5780 23 -98.8478 24 -98.8962 25 -98.7153 26 -98.0330 27 -98.8067 28 -98.5780 29 -98.8478 30 -98.6570 31 -98.8067 32 -98.6570 33 -77.7182 34 -77.9405 35 -77.9241 36 -77.2278 37 -78.8208 38 -77.7182 39 -78.1449 40 -78.5116 41 -78.4046 42 -78.4032 43 -77.6262 44 -78.4125 45 -78.3851 46 -77.3070 47 -78.5566 48 -78.0013 49 -77.8711 50 -77.9405 51 -78.2729 52 -78.4376 53 -77.9241 54 -78.2604 55 -78.6003 56 -78.4314 57 -78.3163 58 -77.7529 59 -77.2278 60 -77.8956 61 -78.1521 62 -78.8992 63 -78.6843 64 -78.8078 65 -78.8182 66 -78.6001 67 -78.4222 68 -77.8855 69 -78.8208 70 -79.2138 71 -79.4254 72 -78.6264 73 -78.7121 74 -78.9132 75 -77.7806 76 -78.1449 77 -78.5116 78 -78.2211 79 -78.4046 80 -78.4032 81 -77.6262 82 -78.3340 83 -78.4125 84 -78.3851 85 -77.3070 86 -78.3604 87 -78.5566 88 -78.0013 89 -77.8711 90 -78.4610 91 -78.2729 92 -78.4376 93 -78.3422 94 -78.2604 95 -78.6003 96 -78.3757 97 -78.4314 98 -78.3163 99 -77.7529 100 -78.3020 101 -77.8956 102 -78.1521 103 -77.9708 104 -78.8992 105 -78.8917 106 -78.4412 107 -78.4961 108 -78.6843 109 -78.8078 110 -78.8182 111 -78.6218 112 -78.6001 113 -78.4222 114 -77.8855 115 -78.7400 116 -79.2138 117 -79.4254 118 -79.4155 119 -78.6264 120 -78.7121 121 -78.9132 122 -78.6668 123 -77.7806 124 -78.6278 125 -78.2211 126 -78.3340 127 -78.3604 128 -78.4610 129 -78.3422 130 -78.3757 131 -78.3020 132 -77.9708 133 -78.8917 134 -78.4412 135 -78.4961 136 -78.6218 137 -78.7400 138 -79.4155 139 -78.6668 140 -78.6278 141 -42.6140 142 -42.1384 143 -42.1332 144 -42.5172 145 -42.0051 146 -42.0964 147 -41.4256 148 -41.7266 149 -42.2050 150 -42.9285 151 -41.9267 152 -41.9277 153 -41.6364 154 -42.3082 155 -41.7583 156 -41.1550 157 -42.6140 158 -42.7973 159 -42.8287 160 -42.1384 161 -42.5131 162 -42.8616 163 -41.6891 164 -42.1734 165 -43.0334 166 -42.1518 167 -42.1106 168 -41.5726 169 -41.4765 170 -41.7666 171 -42.1332 172 -42.5483 173 -42.5172 174 -42.4858 175 -41.4977 176 -42.6053 177 -42.1235 178 -40.8367 179 -42.0051 180 -42.0964 181 -41.4256 182 -41.7196 183 -41.7266 184 -42.2050 185 -42.9285 186 -42.1169 187 -41.9267 188 -41.9277 189 -41.6364 190 -41.8387 191 -42.3082 192 -41.7583 193 -41.1550 194 -42.1613 195 -42.7973 196 -42.8287 197 -43.0724 198 -42.5131 199 -42.8616 200 -42.8511 201 -41.6891 202 -42.1734 203 -43.0334 204 -42.1868 205 -42.1518 206 -42.1106 207 -41.5726 208 -42.0414 209 -41.4765 210 -42.1897 211 -41.7666 212 -42.1815 213 -42.5483 214 -42.4858 215 -41.4977 216 -42.6053 217 -42.1235 218 -40.8367 219 -41.7196 220 -42.1169 221 -41.8387 222 -42.1613 223 -43.0724 224 -42.8511 225 -42.1868 226 -42.0414 227 -42.1897 228 -42.1815 229 -39.3192 230 -38.5432 231 -38.8056 232 -38.6660 233 -38.7904 234 -39.3192 235 -39.0478 236 -38.5432 237 -38.8041 238 -38.8056 239 -38.6660 240 -38.7904 241 -38.8274 242 -39.0478 243 -38.8041 244 -38.8274 245 -96.5868 246 -96.3747 247 -97.0438 248 -96.8421 249 -96.6483 250 -96.5868 251 -97.4039 252 -96.3747 253 -96.9718 254 -97.0438 255 -96.8421 256 -96.6483 257 -96.2045 258 -97.4039 259 -96.9718 260 -96.2045 E-fermi : -3.4102 XC(G=0): -4.2030 alpha+bet : -3.4415 Fermi energy: -3.4102023185 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0216 2.00000 2 -32.0216 2.00000 3 -31.7646 2.00000 4 -31.7646 2.00000 5 -31.5562 2.00000 6 -31.5562 2.00000 7 -31.5382 2.00000 8 -31.5382 2.00000 9 -31.5348 2.00000 10 -31.5348 2.00000 11 -31.5145 2.00000 12 -31.5145 2.00000 13 -31.3916 2.00000 14 -31.3916 2.00000 15 -31.2687 2.00000 16 -31.2687 2.00000 17 -27.3050 2.00000 18 -27.3050 2.00000 19 -27.2640 2.00000 20 -27.2640 2.00000 21 -27.1766 2.00000 22 -27.1766 2.00000 23 -27.0589 2.00000 24 -27.0589 2.00000 25 -27.0501 2.00000 26 -27.0501 2.00000 27 -26.9168 2.00000 28 -26.9168 2.00000 29 -26.4495 2.00000 30 -26.4495 2.00000 31 -26.3956 2.00000 32 -26.3956 2.00000 33 -24.1020 2.00000 34 -24.1020 2.00000 35 -24.0359 2.00000 36 -24.0359 2.00000 37 -23.9289 2.00000 38 -23.9289 2.00000 39 -23.5946 2.00000 40 -23.5924 2.00000 41 -23.5564 2.00000 42 -23.5563 2.00000 43 -23.5522 2.00000 44 -23.5510 2.00000 45 -23.5281 2.00000 46 -23.5251 2.00000 47 -23.5067 2.00000 48 -23.5044 2.00000 49 -23.4537 2.00000 50 -23.4537 2.00000 51 -23.4273 2.00000 52 -23.4272 2.00000 53 -23.3980 2.00000 54 -23.3975 2.00000 55 -23.3809 2.00000 56 -23.3804 2.00000 57 -23.3580 2.00000 58 -23.3576 2.00000 59 -23.3396 2.00000 60 -23.3392 2.00000 61 -23.3055 2.00000 62 -23.3052 2.00000 63 -23.2304 2.00000 64 -23.2304 2.00000 65 -23.2170 2.00000 66 -23.2166 2.00000 67 -23.1972 2.00000 68 -23.1972 2.00000 69 -23.1443 2.00000 70 -23.1440 2.00000 71 -23.1023 2.00000 72 -23.1021 2.00000 73 -23.0643 2.00000 74 -23.0641 2.00000 75 -23.0618 2.00000 76 -23.0616 2.00000 77 -23.0363 2.00000 78 -23.0352 2.00000 79 -22.9999 2.00000 80 -22.9995 2.00000 81 -22.9846 2.00000 82 -22.9845 2.00000 83 -22.9629 2.00000 84 -22.9627 2.00000 85 -22.9506 2.00000 86 -22.9504 2.00000 87 -22.9156 2.00000 88 -22.9153 2.00000 89 -22.9084 2.00000 90 -22.9083 2.00000 91 -22.8854 2.00000 92 -22.8846 2.00000 93 -22.8575 2.00000 94 -22.8567 2.00000 95 -22.8470 2.00000 96 -22.8468 2.00000 97 -22.8324 2.00000 98 -22.8324 2.00000 99 -22.7559 2.00000 100 -22.7558 2.00000 101 -22.7490 2.00000 102 -22.7490 2.00000 103 -22.7180 2.00000 104 -22.7179 2.00000 105 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-0.001489 0.041717 -0.009749 2.66049 7.83371 16.50753 -0.007814 -0.011987 -0.013476 5.03240 17.63201 8.95483 0.012834 -0.026440 -0.018071 2.53895 5.53264 19.66397 0.011624 -0.011917 -0.044337 1.35784 8.04485 17.32924 0.013204 0.009498 0.018594 6.45317 17.36361 8.38619 0.009403 -0.019609 -0.004970 1.38153 5.33393 20.65097 -0.023986 -0.021325 0.018561 8.65763 0.26653 10.50892 0.053974 -0.034092 -0.002296 7.72198 10.58630 13.70510 -0.001542 0.032749 -0.019349 -0.73250 14.98144 11.42934 -0.042474 0.015669 -0.012956 7.12405 0.32315 10.84700 -0.037793 -0.066755 0.015674 6.20286 10.79046 13.47034 -0.029840 0.003113 0.010096 0.32708 14.00231 12.13322 -0.027263 -0.037493 0.043250 1.06854 8.47174 11.81227 -0.003059 0.001082 -0.011131 6.67023 17.08264 13.82639 0.003394 0.009212 0.000996 0.57991 1.13415 21.26170 -0.011999 -0.003420 0.007969 1.27492 8.37028 13.35470 0.012331 0.001226 0.007534 6.30763 16.99556 12.31007 0.010205 0.008744 0.011821 0.72460 2.59204 20.64448 0.010912 -0.042112 0.009600 2.43780 8.16393 9.02014 -0.030805 0.017246 0.012287 3.54218 7.19243 8.48776 -0.038178 -0.014270 -0.014102 0.63315 24.35706 11.51471 -0.003919 -0.010222 -0.003600 5.77192 14.26582 13.82817 0.001305 -0.017693 -0.033747 0.29137 24.38743 13.03433 -0.005321 -0.005890 0.015263 6.24415 12.77143 13.84456 -0.004628 -0.016542 0.020695 5.07192 19.16009 18.35687 0.000620 -0.015197 0.022614 -0.00562 21.56293 19.60681 0.009614 -0.021915 -0.019192 4.76555 20.70373 18.54836 -0.010784 0.016702 -0.023488 0.18953 19.96138 19.95047 -0.016314 0.014824 0.006997 5.94855 19.94763 11.31884 -0.006611 0.000678 -0.009087 1.79776 5.41522 14.10450 -0.004057 0.016090 0.004146 5.81996 12.94113 20.34063 0.004892 0.002305 0.018932 0.51601 14.96974 17.77292 0.015518 -0.003276 0.000047 6.67784 21.23956 11.85239 -0.005568 -0.006001 0.005933 0.97205 4.12652 13.67320 0.004813 0.024243 -0.011912 6.36377 14.23319 21.15505 -0.001489 0.041717 -0.009749 -0.28033 14.33368 16.55003 -0.008615 0.012220 -0.039494 1.60593 20.56666 16.50753 -0.007814 -0.011987 -0.013476 6.08696 4.89906 8.95483 0.012834 -0.026440 -0.018071 1.48439 18.26560 19.66397 0.011624 -0.011917 -0.044337 4.80673 10.31765 18.39280 -0.005149 -0.000654 -0.000748 0.30328 20.77781 17.32924 0.013204 0.009498 0.018594 7.50773 4.63065 8.38619 0.009403 -0.019609 -0.004970 0.32697 18.06689 20.65097 -0.023986 -0.021325 0.018561 6.27494 9.80590 18.44964 -0.010018 0.006603 -0.009233 6.66742 23.31925 13.70510 -0.001542 0.032749 -0.019349 0.32206 2.24849 11.42934 -0.042474 0.015669 -0.012956 -0.34716 12.03864 15.19141 -0.010324 -0.032180 0.038259 5.14830 23.52342 13.47034 -0.029840 0.003113 0.010096 1.38164 1.26936 12.13322 -0.027263 -0.037493 0.043250 1.11634 12.56634 14.94365 -0.015608 -0.007813 0.008261 0.01398 21.20470 11.81227 -0.003059 0.001082 -0.011131 7.72479 4.34969 13.82639 0.003394 0.009212 0.000996 -0.47465 13.86711 21.26170 -0.011999 -0.003420 0.007969 6.50534 14.55541 16.76801 0.013792 0.030741 -0.010992 0.22036 21.10323 13.35470 0.012331 0.001226 0.007534 7.36219 4.26260 12.31007 0.010205 0.008744 0.011821 -0.32995 15.32499 20.64448 0.010912 -0.042112 0.009600 6.14453 13.04620 17.01253 0.008313 0.003869 -0.009458 1.38324 20.89688 9.02014 -0.030805 0.017246 0.012287 5.02052 17.48014 16.74212 0.004188 -0.000313 0.010452 2.48762 19.92538 8.48776 -0.038178 -0.014270 -0.014102 3.60112 18.08507 17.08972 0.014621 0.008252 0.008295 6.82648 1.53287 13.82817 0.001305 -0.017693 -0.033747 7.29871 0.03847 13.84456 -0.004628 -0.016542 0.020695 6.12648 6.42714 18.35687 0.000620 -0.015197 0.022614 1.04894 8.82998 19.60681 0.009614 -0.021915 -0.019192 5.82011 7.97077 18.54836 -0.010784 0.016702 -0.023488 1.24409 7.22843 19.95047 -0.016314 0.014824 0.006997 1.57057 2.23679 17.77292 0.015518 -0.003276 0.000047 0.77422 1.60073 16.55003 -0.008615 0.012220 -0.039494 3.75217 23.05061 18.39280 -0.005149 -0.000654 -0.000748 5.22038 22.53885 18.44964 -0.010018 0.006603 -0.009233 -1.40172 24.77159 15.19141 -0.010324 -0.032180 0.038259 0.06178 25.29930 14.94365 -0.015608 -0.007813 0.008261 7.55990 1.82245 16.76801 0.013792 0.030741 -0.010992 7.19908 0.31325 17.01253 0.008313 0.003869 -0.009458 6.07508 4.74719 16.74212 0.004188 -0.000313 0.010452 4.65568 5.35211 17.08972 0.014621 0.008252 0.008295 8.85058 7.95846 9.16466 0.018217 0.000750 0.000793 4.68994 9.93104 10.30829 0.015307 -0.003126 0.000034 5.79359 6.67057 14.08973 -0.005106 0.002392 0.002183 1.91044 18.97653 11.28944 -0.004297 -0.011625 -0.007817 5.73492 2.70469 18.89710 0.005848 -0.006137 -0.016868 7.79602 20.69141 9.16466 0.018217 0.000750 0.000793 -0.85443 17.43985 16.66144 -0.001046 -0.002435 -0.013762 3.63538 22.66399 10.30829 0.015307 -0.003126 0.000034 2.71554 15.67864 15.29582 0.020441 0.008472 0.011799 4.73903 19.40353 14.08973 -0.005106 0.002392 0.002183 2.96500 6.24357 11.28944 -0.004297 -0.011625 -0.007817 4.68036 15.43765 18.89710 0.005848 -0.006137 -0.016868 1.74510 12.70368 18.99055 0.007575 0.009161 0.003189 0.20013 4.70689 16.66144 -0.001046 -0.002435 -0.013762 3.77010 2.94568 15.29582 0.020441 0.008472 0.011799 2.79966 -0.02927 18.99055 0.007575 0.009161 0.003189 1.58373 9.69515 10.30292 0.005782 0.009086 0.006530 7.66556 10.38340 11.12885 0.012787 0.013019 0.004304 3.07009 6.00629 15.56733 -0.006121 -0.002565 0.011037 4.70429 19.69511 9.69870 0.004608 -0.010095 -0.004431 2.80117 3.61504 18.31619 0.008728 0.000477 0.016951 0.52917 22.42811 10.30292 0.005782 0.009086 0.006530 5.92020 16.09971 15.46743 0.009629 0.010570 -0.000830 6.61100 23.11635 11.12885 0.012787 0.013019 0.004304 -0.26376 14.91283 14.53709 0.022696 0.011701 -0.008271 2.01553 18.73925 15.56733 -0.006121 -0.002565 0.011037 5.75885 6.96215 9.69870 0.004608 -0.010095 -0.004431 1.74662 16.34800 18.31619 0.008728 0.000477 0.016951 4.37270 11.69203 20.03450 -0.001424 0.020998 0.010951 6.97476 3.36675 15.46743 0.009629 0.010570 -0.000830 0.79079 2.17987 14.53709 0.022696 0.011701 -0.008271 3.31814 24.42499 20.03450 -0.001424 0.020998 0.010951 ----------------------------------------------------------------------------------- total drift: -0.220316 -0.124450 -0.353529 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1412080156 eV energy without entropy= -1371.1412080156 energy(sigma->0) = -1371.14120802 d Force = 0.2030751E-02[ 0.464E-03, 0.360E-02] d Energy = 0.2278231E-02-0.247E-03 d Force = 0.5190975E+01[ 0.519E+01, 0.519E+01] d Ewald = 0.5190971E+01 0.336E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3030747E-02 (-0.8719415E-01) number of electron 1119.9999950 magnetization augmentation part 70.0739552 magnetization free energy = -0.135030313725E+04 energy without entropy= -0.135030313725E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1860085E-02 (-0.2160979E-02) number of electron 1119.9999950 magnetization augmentation part 70.0773177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0141 1.0141 free energy = -0.135030499734E+04 energy without entropy= -0.135030499734E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1416051E-03 (-0.5681444E-04) number of electron 1119.9999950 magnetization augmentation part 70.0751673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5572 1.0215 2.0929 free energy = -0.135030485573E+04 energy without entropy= -0.135030485573E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.5578928E-05 (-0.4210243E-04) number of electron 1119.9999950 magnetization augmentation part 70.0751673 magnetization free energy = -0.135030485015E+04 energy without entropy= -0.135030485015E+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 -43.3996 2 -42.7583 3 -43.3996 4 -42.8321 5 -42.9289 6 -42.8926 7 -42.8483 8 -42.7583 9 -42.6014 10 -42.8321 11 -42.9289 12 -42.9508 13 -42.8926 14 -42.8483 15 -42.6014 16 -42.9508 17 -98.1070 18 -98.8982 19 -98.7234 20 -98.0292 21 -98.1070 22 -98.5828 23 -98.8544 24 -98.8982 25 -98.7234 26 -98.0292 27 -98.8077 28 -98.5828 29 -98.8544 30 -98.6590 31 -98.8077 32 -98.6590 33 -77.7118 34 -77.9331 35 -77.9169 36 -77.2443 37 -78.8164 38 -77.7118 39 -78.1462 40 -78.5132 41 -78.4058 42 -78.4042 43 -77.6291 44 -78.4142 45 -78.3879 46 -77.2996 47 -78.5557 48 -78.0123 49 -77.8707 50 -77.9331 51 -78.2764 52 -78.4398 53 -77.9169 54 -78.2619 55 -78.6022 56 -78.4356 57 -78.3198 58 -77.7485 59 -77.2443 60 -77.9032 61 -78.1660 62 -78.8996 63 -78.6864 64 -78.8095 65 -78.8158 66 -78.6010 67 -78.4223 68 -77.8883 69 -78.8164 70 -79.2145 71 -79.4229 72 -78.6278 73 -78.7135 74 -78.9187 75 -77.7837 76 -78.1462 77 -78.5132 78 -78.2215 79 -78.4058 80 -78.4042 81 -77.6291 82 -78.3347 83 -78.4142 84 -78.3879 85 -77.2996 86 -78.3598 87 -78.5557 88 -78.0123 89 -77.8707 90 -78.4581 91 -78.2764 92 -78.4398 93 -78.3407 94 -78.2619 95 -78.6022 96 -78.3792 97 -78.4356 98 -78.3198 99 -77.7485 100 -78.3064 101 -77.9032 102 -78.1660 103 -77.9732 104 -78.8996 105 -78.8917 106 -78.4385 107 -78.4953 108 -78.6864 109 -78.8095 110 -78.8158 111 -78.6230 112 -78.6010 113 -78.4223 114 -77.8883 115 -78.7397 116 -79.2145 117 -79.4229 118 -79.4144 119 -78.6278 120 -78.7135 121 -78.9187 122 -78.6698 123 -77.7837 124 -78.6270 125 -78.2215 126 -78.3347 127 -78.3598 128 -78.4581 129 -78.3407 130 -78.3792 131 -78.3064 132 -77.9732 133 -78.8917 134 -78.4385 135 -78.4953 136 -78.6230 137 -78.7397 138 -79.4144 139 -78.6698 140 -78.6270 141 -42.6115 142 -42.1293 143 -42.1330 144 -42.5209 145 -42.0028 146 -42.0959 147 -41.4260 148 -41.7314 149 -42.2098 150 -42.9257 151 -41.9256 152 -41.9291 153 -41.6337 154 -42.3133 155 -41.7591 156 -41.1650 157 -42.6115 158 -42.7943 159 -42.8202 160 -42.1293 161 -42.5137 162 -42.8541 163 -41.6905 164 -42.1761 165 -43.0332 166 -42.1485 167 -42.1151 168 -41.5841 169 -41.4741 170 -41.7759 171 -42.1330 172 -42.5481 173 -42.5209 174 -42.4867 175 -41.4956 176 -42.6073 177 -42.1195 178 -40.8451 179 -42.0028 180 -42.0959 181 -41.4260 182 -41.7208 183 -41.7314 184 -42.2098 185 -42.9257 186 -42.1149 187 -41.9256 188 -41.9291 189 -41.6337 190 -41.8351 191 -42.3133 192 -41.7591 193 -41.1650 194 -42.1619 195 -42.7943 196 -42.8202 197 -43.0738 198 -42.5137 199 -42.8541 200 -42.8502 201 -41.6905 202 -42.1761 203 -43.0332 204 -42.1902 205 -42.1485 206 -42.1151 207 -41.5841 208 -42.0447 209 -41.4741 210 -42.1861 211 -41.7759 212 -42.1826 213 -42.5481 214 -42.4867 215 -41.4956 216 -42.6073 217 -42.1195 218 -40.8451 219 -41.7208 220 -42.1149 221 -41.8351 222 -42.1619 223 -43.0738 224 -42.8502 225 -42.1902 226 -42.0447 227 -42.1861 228 -42.1826 229 -39.3214 230 -38.5449 231 -38.8085 232 -38.6687 233 -38.7885 234 -39.3214 235 -39.0482 236 -38.5449 237 -38.8053 238 -38.8085 239 -38.6687 240 -38.7885 241 -38.8261 242 -39.0482 243 -38.8053 244 -38.8261 245 -96.5890 246 -96.3748 247 -97.0469 248 -96.8430 249 -96.6489 250 -96.5890 251 -97.4059 252 -96.3748 253 -96.9730 254 -97.0469 255 -96.8430 256 -96.6489 257 -96.2020 258 -97.4059 259 -96.9730 260 -96.2020 E-fermi : -3.4140 XC(G=0): -4.2008 alpha+bet : -3.4415 Fermi energy: -3.4140235435 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0239 2.00000 2 -32.0239 2.00000 3 -31.7649 2.00000 4 -31.7649 2.00000 5 -31.5549 2.00000 6 -31.5549 2.00000 7 -31.5398 2.00000 8 -31.5398 2.00000 9 -31.5373 2.00000 10 -31.5373 2.00000 11 -31.5127 2.00000 12 -31.5127 2.00000 13 -31.3943 2.00000 14 -31.3943 2.00000 15 -31.2703 2.00000 16 -31.2703 2.00000 17 -27.3044 2.00000 18 -27.3044 2.00000 19 -27.2601 2.00000 20 -27.2601 2.00000 21 -27.1743 2.00000 22 -27.1743 2.00000 23 -27.0559 2.00000 24 -27.0559 2.00000 25 -27.0420 2.00000 26 -27.0420 2.00000 27 -26.9145 2.00000 28 -26.9145 2.00000 29 -26.4440 2.00000 30 -26.4440 2.00000 31 -26.3988 2.00000 32 -26.3988 2.00000 33 -24.1012 2.00000 34 -24.1012 2.00000 35 -24.0302 2.00000 36 -24.0302 2.00000 37 -23.9293 2.00000 38 -23.9293 2.00000 39 -23.5997 2.00000 40 -23.5979 2.00000 41 -23.5552 2.00000 42 -23.5548 2.00000 43 -23.5507 2.00000 44 -23.5496 2.00000 45 -23.5297 2.00000 46 -23.5266 2.00000 47 -23.5084 2.00000 48 -23.5062 2.00000 49 -23.4501 2.00000 50 -23.4500 2.00000 51 -23.4302 2.00000 52 -23.4300 2.00000 53 -23.3992 2.00000 54 -23.3987 2.00000 55 -23.3821 2.00000 56 -23.3815 2.00000 57 -23.3570 2.00000 58 -23.3567 2.00000 59 -23.3389 2.00000 60 -23.3384 2.00000 61 -23.3062 2.00000 62 -23.3059 2.00000 63 -23.2315 2.00000 64 -23.2315 2.00000 65 -23.2176 2.00000 66 -23.2171 2.00000 67 -23.1979 2.00000 68 -23.1978 2.00000 69 -23.1474 2.00000 70 -23.1471 2.00000 71 -23.1039 2.00000 72 -23.1037 2.00000 73 -23.0646 2.00000 74 -23.0643 2.00000 75 -23.0580 2.00000 76 -23.0579 2.00000 77 -23.0344 2.00000 78 -23.0333 2.00000 79 -22.9999 2.00000 80 -22.9995 2.00000 81 -22.9941 2.00000 82 -22.9941 2.00000 83 -22.9617 2.00000 84 -22.9615 2.00000 85 -22.9529 2.00000 86 -22.9527 2.00000 87 -22.9123 2.00000 88 -22.9120 2.00000 89 -22.9053 2.00000 90 -22.9052 2.00000 91 -22.8828 2.00000 92 -22.8820 2.00000 93 -22.8557 2.00000 94 -22.8548 2.00000 95 -22.8461 2.00000 96 -22.8458 2.00000 97 -22.8258 2.00000 98 -22.8257 2.00000 99 -22.7551 2.00000 100 -22.7549 2.00000 101 -22.7488 2.00000 102 -22.7487 2.00000 103 -22.7161 2.00000 104 -22.7160 2.00000 105 -22.7029 2.00000 106 -22.7028 2.00000 107 -22.6379 2.00000 108 -22.6379 2.00000 109 -22.4878 2.00000 110 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2.53886 5.53331 19.66366 -0.001830 -0.003792 -0.025753 1.35861 8.04562 17.33010 0.001580 0.003834 0.022239 6.45396 17.36291 8.38577 0.000993 -0.021163 -0.003548 1.38180 5.33490 20.65171 -0.032767 -0.030943 0.020212 8.65869 0.26702 10.50838 0.053122 -0.033404 -0.002218 7.72142 10.58915 13.70336 -0.010384 0.035366 -0.015068 -0.73394 14.98068 11.42721 -0.027146 0.005445 -0.016700 7.12468 0.32219 10.84657 -0.025921 -0.056211 0.008877 6.20157 10.79060 13.47070 -0.030677 0.003816 0.009229 0.32447 14.00091 12.13359 -0.033008 -0.022830 0.018039 1.06871 8.47184 11.81227 -0.004263 0.000480 -0.011125 6.67066 17.08302 13.82647 0.001847 0.005963 0.004829 0.57944 1.13442 21.26154 -0.009373 -0.008603 -0.003192 1.27542 8.37063 13.35478 0.006169 -0.006092 -0.003964 6.30846 16.99550 12.31007 0.006617 0.003362 0.006041 0.72491 2.59064 20.64540 0.013943 -0.032006 -0.000012 2.43609 8.16482 9.02068 -0.020627 0.003094 0.006633 3.53981 7.19173 8.48667 -0.019217 -0.008510 -0.016660 0.63364 24.35668 11.51579 -0.001585 -0.004774 -0.008765 5.77296 14.26661 13.82656 0.000265 -0.029915 -0.036929 0.29136 24.38794 13.03417 -0.007967 -0.006388 0.026407 6.24207 12.77067 13.84729 -0.001107 -0.015917 0.022361 5.07175 19.15974 18.35781 -0.000907 -0.011535 0.022187 -0.00519 21.56177 19.60607 0.013109 -0.012745 -0.019359 4.76514 20.70392 18.54740 -0.009417 0.014353 -0.023791 0.18960 19.96142 19.95041 -0.003071 -0.003086 0.014776 5.94858 19.94764 11.31827 0.000808 0.003951 -0.001202 1.79802 5.41565 14.10465 -0.010170 0.012282 -0.001136 5.82050 12.94184 20.34165 -0.000200 -0.000878 0.019968 0.51653 14.96907 17.77277 0.015549 -0.002205 0.000702 6.67807 21.23937 11.85220 -0.005644 0.003885 0.005100 0.97240 4.12711 13.67265 0.002549 0.013041 -0.008454 6.36374 14.23602 21.15371 -0.005270 0.041804 -0.008242 -0.28011 14.33441 16.54947 -0.007944 0.009908 -0.032285 1.60515 20.56628 16.50680 -0.008941 -0.007996 -0.009904 6.08725 4.89870 8.95386 0.012261 -0.023059 -0.018368 1.48430 18.26627 19.66366 -0.001830 -0.003792 -0.025753 4.80653 10.31724 18.39221 0.005981 -0.010822 -0.009667 0.30406 20.77857 17.33010 0.001580 0.003834 0.022239 7.50852 4.62996 8.38577 0.000993 -0.021163 -0.003548 0.32724 18.06785 20.65171 -0.032767 -0.030943 0.020212 6.27512 9.80623 18.44942 -0.002472 0.005933 -0.004900 6.66686 23.32210 13.70336 -0.010384 0.035366 -0.015068 0.32062 2.24772 11.42721 -0.027146 0.005445 -0.016700 -0.34803 12.03745 15.19451 -0.019263 -0.027918 0.040175 5.14701 23.52355 13.47070 -0.030677 0.003816 0.009229 1.37903 1.26796 12.13359 -0.033008 -0.022830 0.018039 1.11480 12.56684 14.94469 -0.019648 -0.008343 0.007074 0.01415 21.20479 11.81227 -0.004263 0.000480 -0.011125 7.72522 4.35006 13.82647 0.001847 0.005963 0.004829 -0.47512 13.86738 21.26154 -0.009373 -0.008603 -0.003192 6.50561 14.55577 16.76806 0.015929 0.035485 -0.009850 0.22086 21.10358 13.35478 0.006169 -0.006092 -0.003964 7.36302 4.26254 12.31007 0.006617 0.003362 0.006041 -0.32965 15.32360 20.64540 0.013943 -0.032006 -0.000012 6.14485 13.04722 17.01089 0.005422 -0.006706 -0.006449 1.38153 20.89777 9.02068 -0.020627 0.003094 0.006633 5.02047 17.48007 16.74232 -0.001016 0.005147 0.018712 2.48525 19.92469 8.48667 -0.019217 -0.008510 -0.016660 3.60133 18.08537 17.09051 0.011968 0.008030 0.007929 6.82751 1.53366 13.82656 0.000265 -0.029915 -0.036929 7.29663 0.03771 13.84729 -0.001107 -0.015917 0.022361 6.12631 6.42678 18.35781 -0.000907 -0.011535 0.022187 1.04937 8.82882 19.60607 0.013109 -0.012745 -0.019359 5.81970 7.97096 18.54740 -0.009417 0.014353 -0.023791 1.24416 7.22846 19.95041 -0.003071 -0.003086 0.014776 1.57109 2.23612 17.77277 0.015549 -0.002205 0.000702 0.77445 1.60146 16.54947 -0.007944 0.009908 -0.032285 3.75197 23.05020 18.39221 0.005981 -0.010822 -0.009667 5.22057 22.53919 18.44942 -0.002472 0.005933 -0.004900 -1.40259 24.77040 15.19451 -0.019263 -0.027918 0.040175 0.06024 25.29979 14.94469 -0.019648 -0.008343 0.007074 7.56017 1.82281 16.76806 0.015929 0.035485 -0.009850 7.19941 0.31426 17.01089 0.005422 -0.006706 -0.006449 6.07503 4.74712 16.74232 -0.001016 0.005147 0.018712 4.65589 5.35241 17.09051 0.011968 0.008030 0.007929 8.85143 7.95820 9.16488 0.016850 0.001788 0.000411 4.69075 9.93083 10.30812 0.014621 -0.002310 0.002364 5.79345 6.67064 14.08962 -0.003873 0.003750 0.003483 1.91030 18.97594 11.28905 -0.005357 -0.010617 -0.006286 5.73525 2.70459 18.89641 0.005340 -0.006993 -0.014875 7.79687 20.69115 9.16488 0.016850 0.001788 0.000411 -0.85400 17.43954 16.66117 -0.001725 -0.002129 -0.012035 3.63620 22.66378 10.30812 0.014621 -0.002310 0.002364 2.71662 15.67893 15.29615 0.017436 0.008352 0.013397 4.73889 19.40359 14.08962 -0.003873 0.003750 0.003483 2.96486 6.24299 11.28905 -0.005357 -0.010617 -0.006286 4.68069 15.43754 18.89641 0.005340 -0.006993 -0.014875 1.74564 12.70390 18.99058 0.006026 0.007968 0.003342 0.20056 4.70659 16.66117 -0.001725 -0.002129 -0.012035 3.77118 2.94597 15.29615 0.017436 0.008352 0.013397 2.80020 -0.02906 18.99058 0.006026 0.007968 0.003342 1.58399 9.69590 10.30315 0.004857 0.007268 0.007284 7.66594 10.38421 11.12926 0.012494 0.010362 0.004410 3.06996 6.00613 15.56790 -0.006319 -0.002269 0.009363 4.70418 19.69464 9.69829 0.005642 -0.009441 -0.002269 2.80144 3.61423 18.31683 0.006851 0.003319 0.015802 0.52943 22.42885 10.30315 0.004857 0.007268 0.007284 5.92107 16.10127 15.46755 0.007693 0.007781 -0.000211 6.61139 23.11716 11.12926 0.012494 0.010362 0.004410 -0.26261 14.91351 14.53728 0.020819 0.011149 -0.009830 2.01540 18.73908 15.56790 -0.006319 -0.002269 0.009363 5.75874 6.96168 9.69829 0.005642 -0.009441 -0.002269 1.74688 16.34719 18.31683 0.006851 0.003319 0.015802 4.37274 11.69310 20.03502 -0.001221 0.018141 0.008220 6.97563 3.36831 15.46755 0.007693 0.007781 -0.000211 0.79195 2.18055 14.53728 0.020819 0.011149 -0.009830 3.31818 24.42605 20.03502 -0.001221 0.018141 0.008220 ----------------------------------------------------------------------------------- total drift: -0.086978 -0.112280 -0.297073 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1471249519 eV energy without entropy= -1371.1471249519 energy(sigma->0) = -1371.14712495 d Force = 0.5571789E-02[ 0.415E-02, 0.700E-02] d Energy = 0.5916936E-02-0.345E-03 d Force = 0.8454686E+01[ 0.846E+01, 0.845E+01] d Ewald = 0.8454690E+01-0.377E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005917 1 .order -0.005572 -0.006998 -0.004145 (g-gl).g = 0.262E-01 g.g = 0.218E-01 gl.gl = 0.374E-01 g(Force) = 0.218E-01 g(Stress)= 0.000E+00 ortho = 0.237E-02 gamma = 0.70149 trial = 0.29874 opt step = 0.73283 (harmonic = 0.73283) maximal distance =0.00759435 next E = -1371.149792 (d E = -0.00858) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1458303E-02 (-0.1843507E+00) number of electron 1119.9999954 magnetization augmentation part 70.0651947 magnetization free energy = -0.135030339743E+04 energy without entropy= -0.135030339743E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3918829E-02 (-0.4595915E-02) number of electron 1119.9999954 magnetization augmentation part 70.0699972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0158 1.0158 free energy = -0.135030731626E+04 energy without entropy= -0.135030731626E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3298345E-03 (-0.1214540E-03) number of electron 1119.9999954 magnetization augmentation part 70.0667138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5517 1.0203 2.0831 free energy = -0.135030698642E+04 energy without entropy= -0.135030698642E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5810658E-04 (-0.9071574E-04) number of electron 1119.9999954 magnetization augmentation part 70.0667138 magnetization free energy = -0.135030692832E+04 energy without entropy= -0.135030692832E+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 -43.3918 2 -42.7588 3 -43.3918 4 -42.8308 5 -42.9218 6 -42.8906 7 -42.8428 8 -42.7588 9 -42.6032 10 -42.8308 11 -42.9218 12 -42.9492 13 -42.8906 14 -42.8428 15 -42.6032 16 -42.9492 17 -98.1059 18 -98.9008 19 -98.7338 20 -98.0232 21 -98.1059 22 -98.5892 23 -98.8628 24 -98.9008 25 -98.7338 26 -98.0232 27 -98.8085 28 -98.5892 29 -98.8628 30 -98.6611 31 -98.8085 32 -98.6611 33 -77.7022 34 -77.9211 35 -77.9056 36 -77.2687 37 -78.8085 38 -77.7022 39 -78.1473 40 -78.5143 41 -78.4068 42 -78.4001 43 -77.6328 44 -78.4153 45 -78.3932 46 -77.2881 47 -78.5554 48 -78.0292 49 -77.8679 50 -77.9211 51 -78.2814 52 -78.4398 53 -77.9056 54 -78.2639 55 -78.6035 56 -78.4411 57 -78.3238 58 -77.7421 59 -77.2687 60 -77.9133 61 -78.1850 62 -78.8991 63 -78.6895 64 -78.8113 65 -78.8125 66 -78.6013 67 -78.4217 68 -77.8909 69 -78.8085 70 -79.2148 71 -79.4166 72 -78.6299 73 -78.7144 74 -78.9271 75 -77.7883 76 -78.1473 77 -78.5143 78 -78.2207 79 -78.4068 80 -78.4001 81 -77.6328 82 -78.3353 83 -78.4153 84 -78.3932 85 -77.2881 86 -78.3580 87 -78.5554 88 -78.0292 89 -77.8679 90 -78.4534 91 -78.2814 92 -78.4398 93 -78.3372 94 -78.2639 95 -78.6035 96 -78.3835 97 -78.4411 98 -78.3238 99 -77.7421 100 -78.3116 101 -77.9133 102 -78.1850 103 -77.9761 104 -78.8991 105 -78.8906 106 -78.4333 107 -78.4934 108 -78.6895 109 -78.8113 110 -78.8125 111 -78.6237 112 -78.6013 113 -78.4217 114 -77.8909 115 -78.7385 116 -79.2148 117 -79.4166 118 -79.4117 119 -78.6299 120 -78.7144 121 -78.9271 122 -78.6727 123 -77.7883 124 -78.6254 125 -78.2207 126 -78.3353 127 -78.3580 128 -78.4534 129 -78.3372 130 -78.3835 131 -78.3116 132 -77.9761 133 -78.8906 134 -78.4333 135 -78.4934 136 -78.6237 137 -78.7385 138 -79.4117 139 -78.6727 140 -78.6254 141 -42.6050 142 -42.1134 143 -42.1317 144 -42.5248 145 -41.9995 146 -42.0945 147 -41.4265 148 -41.7387 149 -42.2163 150 -42.9216 151 -41.9232 152 -41.9307 153 -41.6278 154 -42.3196 155 -41.7595 156 -41.1774 157 -42.6050 158 -42.7891 159 -42.8046 160 -42.1134 161 -42.5140 162 -42.8400 163 -41.6931 164 -42.1790 165 -43.0333 166 -42.1436 167 -42.1202 168 -41.6010 169 -41.4715 170 -41.7901 171 -42.1317 172 -42.5456 173 -42.5248 174 -42.4856 175 -41.4914 176 -42.6088 177 -42.1128 178 -40.8559 179 -41.9995 180 -42.0945 181 -41.4265 182 -41.7218 183 -41.7387 184 -42.2163 185 -42.9216 186 -42.1111 187 -41.9232 188 -41.9307 189 -41.6278 190 -41.8293 191 -42.3196 192 -41.7595 193 -41.1774 194 -42.1622 195 -42.7891 196 -42.8046 197 -43.0743 198 -42.5140 199 -42.8400 200 -42.8473 201 -41.6931 202 -42.1790 203 -43.0333 204 -42.1940 205 -42.1436 206 -42.1202 207 -41.6010 208 -42.0485 209 -41.4715 210 -42.1802 211 -41.7901 212 -42.1838 213 -42.5456 214 -42.4856 215 -41.4914 216 -42.6088 217 -42.1128 218 -40.8559 219 -41.7218 220 -42.1111 221 -41.8293 222 -42.1622 223 -43.0743 224 -42.8473 225 -42.1940 226 -42.0485 227 -42.1802 228 -42.1838 229 -39.3255 230 -38.5490 231 -38.8131 232 -38.6723 233 -38.7850 234 -39.3255 235 -39.0484 236 -38.5490 237 -38.8064 238 -38.8131 239 -38.6723 240 -38.7850 241 -38.8243 242 -39.0484 243 -38.8064 244 -38.8243 245 -96.5926 246 -96.3751 247 -97.0510 248 -96.8446 249 -96.6490 250 -96.5926 251 -97.4081 252 -96.3751 253 -96.9734 254 -97.0510 255 -96.8446 256 -96.6490 257 -96.1983 258 -97.4081 259 -96.9734 260 -96.1983 E-fermi : -3.4181 XC(G=0): -4.1988 alpha+bet : -3.4415 Fermi energy: -3.4180846260 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0279 2.00000 2 -32.0279 2.00000 3 -31.7652 2.00000 4 -31.7652 2.00000 5 -31.5531 2.00000 6 -31.5531 2.00000 7 -31.5432 2.00000 8 -31.5432 2.00000 9 -31.5395 2.00000 10 -31.5395 2.00000 11 -31.5094 2.00000 12 -31.5094 2.00000 13 -31.3980 2.00000 14 -31.3980 2.00000 15 -31.2743 2.00000 16 -31.2743 2.00000 17 -27.3030 2.00000 18 -27.3030 2.00000 19 -27.2527 2.00000 20 -27.2527 2.00000 21 -27.1702 2.00000 22 -27.1702 2.00000 23 -27.0505 2.00000 24 -27.0505 2.00000 25 -27.0290 2.00000 26 -27.0289 2.00000 27 -26.9107 2.00000 28 -26.9107 2.00000 29 -26.4366 2.00000 30 -26.4366 2.00000 31 -26.4027 2.00000 32 -26.4027 2.00000 33 -24.0987 2.00000 34 -24.0987 2.00000 35 -24.0188 2.00000 36 -24.0188 2.00000 37 -23.9289 2.00000 38 -23.9289 2.00000 39 -23.6076 2.00000 40 -23.6061 2.00000 41 -23.5523 2.00000 42 -23.5517 2.00000 43 -23.5473 2.00000 44 -23.5465 2.00000 45 -23.5307 2.00000 46 -23.5275 2.00000 47 -23.5095 2.00000 48 -23.5074 2.00000 49 -23.4433 2.00000 50 -23.4432 2.00000 51 -23.4327 2.00000 52 -23.4326 2.00000 53 -23.4002 2.00000 54 -23.3996 2.00000 55 -23.3830 2.00000 56 -23.3824 2.00000 57 -23.3547 2.00000 58 -23.3545 2.00000 59 -23.3376 2.00000 60 -23.3371 2.00000 61 -23.3071 2.00000 62 -23.3069 2.00000 63 -23.2321 2.00000 64 -23.2320 2.00000 65 -23.2182 2.00000 66 -23.2178 2.00000 67 -23.1983 2.00000 68 -23.1983 2.00000 69 -23.1512 2.00000 70 -23.1508 2.00000 71 -23.1057 2.00000 72 -23.1054 2.00000 73 -23.0644 2.00000 74 -23.0641 2.00000 75 -23.0513 2.00000 76 -23.0512 2.00000 77 -23.0306 2.00000 78 -23.0295 2.00000 79 -23.0059 2.00000 80 -23.0058 2.00000 81 -22.9985 2.00000 82 -22.9982 2.00000 83 -22.9592 2.00000 84 -22.9589 2.00000 85 -22.9559 2.00000 86 -22.9556 2.00000 87 -22.9064 2.00000 88 -22.9059 2.00000 89 -22.9000 2.00000 90 -22.8997 2.00000 91 -22.8780 2.00000 92 -22.8773 2.00000 93 -22.8531 2.00000 94 -22.8520 2.00000 95 -22.8425 2.00000 96 -22.8422 2.00000 97 -22.8136 2.00000 98 -22.8136 2.00000 99 -22.7536 2.00000 100 -22.7535 2.00000 101 -22.7475 2.00000 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13.67187 -0.000227 -0.003756 -0.002854 7.41826 1.50718 21.15176 -0.009856 0.041059 -0.006456 2.65857 7.83278 16.50575 -0.010042 -0.001891 -0.004319 5.03311 17.63114 8.95246 0.012180 -0.018485 -0.018251 2.53872 5.53428 19.66321 -0.020259 0.008071 0.001498 1.35974 8.04673 17.33135 -0.015164 -0.004953 0.028318 6.45510 17.36190 8.38517 -0.010464 -0.023040 -0.001030 1.38219 5.33630 20.65279 -0.045038 -0.044713 0.023497 8.66023 0.26773 10.50759 0.052897 -0.031920 -0.001549 7.72061 10.59328 13.70084 -0.023260 0.039538 -0.007286 -0.73603 14.97957 11.42411 -0.004784 -0.009162 -0.021610 7.12560 0.32080 10.84596 -0.008600 -0.040181 -0.000165 6.19970 10.79080 13.47121 -0.031149 0.005353 0.008790 0.32068 13.99888 12.13414 -0.040422 -0.001378 -0.017623 1.06894 8.47197 11.81227 -0.005650 -0.000680 -0.009893 6.67128 17.08356 13.82658 0.000108 0.001237 0.010626 0.57875 1.13481 21.26131 -0.004799 -0.015729 -0.019318 1.27613 8.37114 13.35489 -0.001721 -0.016346 -0.019359 6.30967 16.99541 12.31008 0.001754 -0.004629 -0.002136 0.72535 2.58862 20.64674 0.019138 -0.017199 -0.013937 2.43359 8.16611 9.02146 -0.005565 -0.016977 -0.000513 3.53637 7.19072 8.48509 0.008261 -0.000066 -0.019762 0.63434 24.35611 11.51735 0.002487 0.004173 -0.015315 5.77446 14.26776 13.82422 -0.001191 -0.048685 -0.042163 0.29134 24.38868 13.03394 -0.011251 -0.006992 0.043593 6.23905 12.76956 13.85125 0.004080 -0.014038 0.025227 5.07151 19.15922 18.35918 -0.002181 -0.005226 0.023025 -0.00457 21.56008 19.60500 0.018435 0.000200 -0.018902 4.76454 20.70419 18.54601 -0.006794 0.011081 -0.023547 0.18971 19.96146 19.95034 0.017058 -0.029414 0.026821 5.94864 19.94764 11.31745 0.012348 0.008860 0.010905 1.79839 5.41626 14.10488 -0.018636 0.006733 -0.008358 5.82128 12.94289 20.34314 -0.007608 -0.005657 0.021983 0.51728 14.96809 17.77256 0.016182 -0.000507 0.002187 6.67842 21.23910 11.85192 -0.004906 0.017857 0.004562 0.97291 4.12795 13.67187 -0.000227 -0.003756 -0.002854 6.36370 14.24013 21.15176 -0.009856 0.041059 -0.006456 -0.27978 14.33548 16.54864 -0.006499 0.006694 -0.021632 1.60401 20.56573 16.50575 -0.010042 -0.001891 -0.004319 6.08767 4.89818 8.95246 0.012180 -0.018485 -0.018251 1.48416 18.26724 19.66321 -0.020259 0.008071 0.001498 4.80624 10.31665 18.39135 0.022842 -0.025577 -0.022255 0.30518 20.77969 17.33135 -0.015164 -0.004953 0.028318 7.50966 4.62894 8.38517 -0.010464 -0.023040 -0.001030 0.32763 18.06925 20.65279 -0.045038 -0.044713 0.023497 6.27539 9.80672 18.44909 0.008970 0.004980 0.001929 6.66605 23.32624 13.70084 -0.023260 0.039538 -0.007286 0.31853 2.24661 11.42411 -0.004784 -0.009162 -0.021610 -0.34930 12.03572 15.19901 -0.030562 -0.021636 0.043194 5.14515 23.52375 13.47121 -0.031149 0.005353 0.008790 1.37524 1.26592 12.13414 -0.040422 -0.001378 -0.017623 1.11255 12.56755 14.94619 -0.025437 -0.009219 0.006318 0.01438 21.20492 11.81227 -0.005650 -0.000680 -0.009893 7.72584 4.35061 13.82658 0.000108 0.001237 0.010626 -0.47581 13.86777 21.26131 -0.004799 -0.015729 -0.019318 6.50600 14.55629 16.76814 0.019487 0.042463 -0.007785 0.22157 21.10410 13.35489 -0.001721 -0.016346 -0.019359 7.36423 4.26246 12.31008 0.001754 -0.004629 -0.002136 -0.32921 15.32157 20.64674 0.019138 -0.017199 -0.013937 6.14533 13.04869 17.00851 0.001892 -0.021806 -0.001548 1.37903 20.89907 9.02146 -0.005565 -0.016977 -0.000513 5.02041 17.47997 16.74261 -0.008037 0.013134 0.031888 2.48181 19.92368 8.48509 0.008261 -0.000066 -0.019762 3.60162 18.08581 17.09166 0.008998 0.007905 0.008255 6.82902 1.53481 13.82422 -0.001191 -0.048685 -0.042163 7.29361 0.03661 13.85125 0.004080 -0.014038 0.025227 6.12607 6.42626 18.35918 -0.002181 -0.005226 0.023025 1.04999 8.82713 19.60500 0.018435 0.000200 -0.018902 5.81910 7.97124 18.54601 -0.006794 0.011081 -0.023547 1.24427 7.22851 19.95034 0.017058 -0.029414 0.026821 1.57183 2.23514 17.77256 0.016182 -0.000507 0.002187 0.77478 1.60253 16.54864 -0.006499 0.006694 -0.021632 3.75168 23.04961 18.39135 0.022842 -0.025577 -0.022255 5.22083 22.53967 18.44909 0.008970 0.004980 0.001929 -1.40386 24.76867 15.19901 -0.030562 -0.021636 0.043194 0.05799 25.30051 14.94619 -0.025437 -0.009219 0.006318 7.56056 1.82333 16.76814 0.019487 0.042463 -0.007785 7.19989 0.31573 17.00851 0.001892 -0.021806 -0.001548 6.07497 4.74701 16.74261 -0.008037 0.013134 0.031888 4.65618 5.35285 17.09166 0.008998 0.007905 0.008255 8.85266 7.95782 9.16520 0.017407 0.003339 0.002953 4.69194 9.93052 10.30787 0.013161 -0.002197 0.004619 5.79324 6.67073 14.08946 -0.001813 0.005724 0.005621 1.91009 18.97509 11.28847 -0.004632 -0.009089 -0.006074 5.73572 2.70443 18.89540 0.005217 -0.007550 -0.014006 7.79810 20.69077 9.16520 0.017407 0.003339 0.002953 -0.85338 17.43910 16.66079 -0.002797 -0.001990 -0.008500 3.63738 22.66348 10.30787 0.013161 -0.002197 0.004619 2.71819 15.67934 15.29663 0.015737 0.005599 0.014848 4.73868 19.40368 14.08946 -0.001813 0.005724 0.005621 2.96465 6.24213 11.28847 -0.004632 -0.009089 -0.006074 4.68116 15.43739 18.89540 0.005217 -0.007550 -0.014006 1.74642 12.70420 18.99061 0.003469 0.007079 0.003346 0.20118 4.70615 16.66079 -0.002797 -0.001990 -0.008500 3.77275 2.94639 15.29663 0.015737 0.005599 0.014848 2.80098 -0.02875 18.99061 0.003469 0.007079 0.003346 1.58437 9.69697 10.30348 0.005115 0.006647 0.007719 7.66650 10.38538 11.12987 0.012848 0.007125 0.005067 3.06977 6.00589 15.56873 -0.006114 -0.001924 0.007548 4.70403 19.69396 9.69769 0.007426 -0.008078 0.000672 2.80183 3.61306 18.31777 0.005244 0.005624 0.015373 0.52981 22.42993 10.30348 0.005115 0.006647 0.007719 5.92234 16.10354 15.46772 0.005114 0.004235 0.001633 6.61194 23.11833 11.12987 0.012848 0.007125 0.005067 -0.26094 14.91449 14.53754 0.019317 0.011140 -0.010764 2.01521 18.73885 15.56873 -0.006114 -0.001924 0.007548 5.75859 6.96100 9.69769 0.007426 -0.008078 0.000672 1.74728 16.34601 18.31777 0.005244 0.005624 0.015373 4.37280 11.69465 20.03577 -0.000249 0.014982 0.005660 6.97690 3.37059 15.46772 0.005114 0.004235 0.001633 0.79362 2.18154 14.53754 0.019317 0.011140 -0.010764 3.31824 24.42760 20.03577 -0.000249 0.014982 0.005660 ----------------------------------------------------------------------------------- total drift: -0.039198 -0.148620 -0.369054 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1508536524 eV energy without entropy= -1371.1508536524 energy(sigma->0) = -1371.15085365 d Force = 0.3025998E-02[ 0.283E-04, 0.602E-02] d Energy = 0.3728701E-02-0.703E-03 d Force = 0.1229150E+02[ 0.123E+02, 0.123E+02] d Ewald = 0.1229152E+02-0.102E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.3104638E-02 (-0.4948473E-01) number of electron 1119.9999957 magnetization augmentation part 70.0651488 magnetization free energy = -0.135031009106E+04 energy without entropy= -0.135031009106E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1050706E-02 (-0.1189282E-02) number of electron 1119.9999957 magnetization augmentation part 70.0658471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9317 0.9317 free energy = -0.135031114177E+04 energy without entropy= -0.135031114177E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.5056581E-04 (-0.2714740E-04) number of electron 1119.9999957 magnetization augmentation part 70.0658471 magnetization free energy = -0.135031109120E+04 energy without entropy= -0.135031109120E+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 -43.3929 2 -42.7602 3 -43.3929 4 -42.8313 5 -42.9219 6 -42.8897 7 -42.8426 8 -42.7602 9 -42.6037 10 -42.8313 11 -42.9219 12 -42.9501 13 -42.8897 14 -42.8426 15 -42.6037 16 -42.9501 17 -98.1043 18 -98.9016 19 -98.7306 20 -98.0245 21 -98.1043 22 -98.5889 23 -98.8623 24 -98.9016 25 -98.7306 26 -98.0245 27 -98.8077 28 -98.5889 29 -98.8623 30 -98.6601 31 -98.8077 32 -98.6601 33 -77.7031 34 -77.9149 35 -77.9105 36 -77.2658 37 -78.8053 38 -77.7031 39 -78.1507 40 -78.5164 41 -78.4067 42 -78.3955 43 -77.6216 44 -78.4164 45 -78.4018 46 -77.2975 47 -78.5584 48 -78.0294 49 -77.8625 50 -77.9149 51 -78.2836 52 -78.4397 53 -77.9105 54 -78.2671 55 -78.6070 56 -78.4434 57 -78.3216 58 -77.7435 59 -77.2658 60 -77.9116 61 -78.1863 62 -78.9016 63 -78.6902 64 -78.8131 65 -78.8115 66 -78.6026 67 -78.4238 68 -77.8925 69 -78.8053 70 -79.2169 71 -79.4167 72 -78.6305 73 -78.7165 74 -78.9329 75 -77.7915 76 -78.1507 77 -78.5164 78 -78.2234 79 -78.4067 80 -78.3955 81 -77.6216 82 -78.3405 83 -78.4164 84 -78.4018 85 -77.2975 86 -78.3590 87 -78.5584 88 -78.0294 89 -77.8625 90 -78.4514 91 -78.2836 92 -78.4397 93 -78.3360 94 -78.2671 95 -78.6070 96 -78.3842 97 -78.4434 98 -78.3216 99 -77.7435 100 -78.3065 101 -77.9116 102 -78.1863 103 -77.9753 104 -78.9016 105 -78.8890 106 -78.4307 107 -78.4915 108 -78.6902 109 -78.8131 110 -78.8115 111 -78.6232 112 -78.6026 113 -78.4238 114 -77.8925 115 -78.7404 116 -79.2169 117 -79.4167 118 -79.4104 119 -78.6305 120 -78.7165 121 -78.9329 122 -78.6718 123 -77.7915 124 -78.6273 125 -78.2234 126 -78.3405 127 -78.3590 128 -78.4514 129 -78.3360 130 -78.3842 131 -78.3065 132 -77.9753 133 -78.8890 134 -78.4307 135 -78.4915 136 -78.6232 137 -78.7404 138 -79.4104 139 -78.6718 140 -78.6273 141 -42.5934 142 -42.1020 143 -42.1305 144 -42.5235 145 -42.0016 146 -42.0972 147 -41.4198 148 -41.7397 149 -42.2176 150 -42.9188 151 -41.9239 152 -41.9332 153 -41.6266 154 -42.3169 155 -41.7627 156 -41.1674 157 -42.5934 158 -42.7886 159 -42.8007 160 -42.1020 161 -42.5145 162 -42.8396 163 -41.6944 164 -42.1790 165 -43.0353 166 -42.1461 167 -42.1229 168 -41.6087 169 -41.4760 170 -41.7863 171 -42.1305 172 -42.5547 173 -42.5235 174 -42.4793 175 -41.4896 176 -42.6053 177 -42.1083 178 -40.8565 179 -42.0016 180 -42.0972 181 -41.4198 182 -41.7206 183 -41.7397 184 -42.2176 185 -42.9188 186 -42.1080 187 -41.9239 188 -41.9332 189 -41.6266 190 -41.8321 191 -42.3169 192 -41.7627 193 -41.1674 194 -42.1629 195 -42.7886 196 -42.8007 197 -43.0726 198 -42.5145 199 -42.8396 200 -42.8481 201 -41.6944 202 -42.1790 203 -43.0353 204 -42.1956 205 -42.1461 206 -42.1229 207 -41.6087 208 -42.0507 209 -41.4760 210 -42.1827 211 -41.7863 212 -42.1857 213 -42.5547 214 -42.4793 215 -41.4896 216 -42.6053 217 -42.1083 218 -40.8565 219 -41.7206 220 -42.1080 221 -41.8321 222 -42.1629 223 -43.0726 224 -42.8481 225 -42.1956 226 -42.0507 227 -42.1827 228 -42.1857 229 -39.3272 230 -38.5497 231 -38.8149 232 -38.6742 233 -38.7842 234 -39.3272 235 -39.0490 236 -38.5497 237 -38.8072 238 -38.8149 239 -38.6742 240 -38.7842 241 -38.8237 242 -39.0490 243 -38.8072 244 -38.8237 245 -96.5937 246 -96.3761 247 -97.0523 248 -96.8446 249 -96.6488 250 -96.5937 251 -97.4086 252 -96.3761 253 -96.9735 254 -97.0523 255 -96.8446 256 -96.6488 257 -96.1965 258 -97.4086 259 -96.9735 260 -96.1965 E-fermi : -3.4195 XC(G=0): -4.1995 alpha+bet : -3.4415 Fermi energy: -3.4194699994 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0296 2.00000 2 -32.0296 2.00000 3 -31.7658 2.00000 4 -31.7658 2.00000 5 -31.5525 2.00000 6 -31.5525 2.00000 7 -31.5449 2.00000 8 -31.5449 2.00000 9 -31.5404 2.00000 10 -31.5404 2.00000 11 -31.5088 2.00000 12 -31.5088 2.00000 13 -31.3999 2.00000 14 -31.3999 2.00000 15 -31.2751 2.00000 16 -31.2751 2.00000 17 -27.3049 2.00000 18 -27.3049 2.00000 19 -27.2564 2.00000 20 -27.2564 2.00000 21 -27.1707 2.00000 22 -27.1707 2.00000 23 -27.0515 2.00000 24 -27.0515 2.00000 25 -27.0303 2.00000 26 -27.0303 2.00000 27 -26.9127 2.00000 28 -26.9127 2.00000 29 -26.4347 2.00000 30 -26.4347 2.00000 31 -26.4019 2.00000 32 -26.4018 2.00000 33 -24.0976 2.00000 34 -24.0976 2.00000 35 -24.0174 2.00000 36 -24.0174 2.00000 37 -23.9302 2.00000 38 -23.9302 2.00000 39 -23.6128 2.00000 40 -23.6115 2.00000 41 -23.5525 2.00000 42 -23.5522 2.00000 43 -23.5467 2.00000 44 -23.5465 2.00000 45 -23.5318 2.00000 46 -23.5286 2.00000 47 -23.5098 2.00000 48 -23.5078 2.00000 49 -23.4391 2.00000 50 -23.4390 2.00000 51 -23.4316 2.00000 52 -23.4314 2.00000 53 -23.4015 2.00000 54 -23.4009 2.00000 55 -23.3833 2.00000 56 -23.3828 2.00000 57 -23.3560 2.00000 58 -23.3558 2.00000 59 -23.3349 2.00000 60 -23.3345 2.00000 61 -23.3085 2.00000 62 -23.3083 2.00000 63 -23.2308 2.00000 64 -23.2308 2.00000 65 -23.2195 2.00000 66 -23.2191 2.00000 67 -23.2009 2.00000 68 -23.2009 2.00000 69 -23.1507 2.00000 70 -23.1504 2.00000 71 -23.1062 2.00000 72 -23.1060 2.00000 73 -23.0661 2.00000 74 -23.0659 2.00000 75 -23.0548 2.00000 76 -23.0548 2.00000 77 -23.0337 2.00000 78 -23.0326 2.00000 79 -23.0070 2.00000 80 -23.0070 2.00000 81 -23.0013 2.00000 82 -23.0009 2.00000 83 -22.9606 2.00000 84 -22.9604 2.00000 85 -22.9537 2.00000 86 -22.9535 2.00000 87 -22.9083 2.00000 88 -22.9079 2.00000 89 -22.9008 2.00000 90 -22.9006 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0.006376 -0.025012 -0.008138 6.19857 10.79093 13.47152 -0.027128 0.006603 0.011934 0.31853 13.99786 12.13429 -0.040470 0.000526 -0.017557 1.06902 8.47203 11.81221 -0.005404 0.000095 -0.008920 6.67159 17.08384 13.82670 0.000168 0.002018 0.007825 0.57838 1.13490 21.26107 -0.004213 -0.021674 -0.020710 1.27648 8.37129 13.35482 -0.000505 -0.013519 -0.016940 6.31028 16.99534 12.31007 0.001219 -0.005953 -0.004432 0.72570 2.58750 20.64731 0.019761 0.000572 -0.017407 2.43231 8.16664 9.02185 -0.000771 -0.014085 0.000256 3.53472 7.19022 8.48418 -0.005522 0.005281 -0.015584 0.63470 24.35586 11.51803 0.004073 0.007749 -0.017292 5.77519 14.26801 13.82278 0.001909 -0.025122 -0.027712 0.29125 24.38901 13.03411 -0.007567 -0.000489 0.041389 6.23758 12.76892 13.85339 -0.006730 0.002812 0.014513 5.07138 19.15893 18.36001 -0.001907 -0.001843 0.023410 -0.00414 21.55925 19.60435 0.015220 -0.000713 -0.017816 4.76420 20.70440 18.54516 0.000170 0.003069 -0.020195 0.18987 19.96129 19.95048 0.017384 -0.034418 0.028242 5.94875 19.94770 11.31711 0.010377 0.007677 0.008272 1.79846 5.41661 14.10494 -0.016587 0.006786 -0.006495 5.82161 12.94337 20.34402 0.000266 0.002577 0.020424 0.51775 14.96761 17.77247 0.014460 -0.001843 0.001448 6.67856 21.23909 11.85181 -0.005206 0.017648 0.004490 0.97316 4.12835 13.67145 -0.000034 -0.005830 -0.001571 6.36361 14.24245 21.15075 -0.008847 0.037371 -0.011847 -0.27966 14.33605 16.54809 -0.004621 0.004641 -0.012017 1.60338 20.56545 16.50520 -0.007724 -0.001366 -0.004083 6.08796 4.89780 8.95164 0.009404 -0.011654 -0.016902 1.48396 18.26778 19.66299 -0.021775 0.009411 0.004311 4.80625 10.31619 18.39077 0.018249 -0.020669 -0.019256 0.30564 20.78020 17.33216 -0.007316 0.001340 0.024620 7.51016 4.62829 8.38486 -0.006212 -0.018919 -0.001841 0.32752 18.06965 20.65348 -0.027664 -0.026188 0.014497 6.27558 9.80699 18.44895 0.008190 0.004555 0.001548 6.66550 23.32855 13.69954 -0.020841 0.037564 -0.008703 0.31747 2.24600 11.42244 -0.000421 -0.012247 -0.020999 -0.35013 12.03472 15.20153 -0.020853 -0.022950 0.039541 5.14401 23.52388 13.47152 -0.027128 0.006603 0.011934 1.37309 1.26491 12.13429 -0.040470 0.000526 -0.017557 1.11127 12.56785 14.94697 -0.024121 -0.002462 0.005995 0.01446 21.20498 11.81221 -0.005404 0.000095 -0.008920 7.72615 4.35088 13.82670 0.000168 0.002018 0.007825 -0.47618 13.86786 21.26107 -0.004213 -0.021674 -0.020710 6.50632 14.55683 16.76812 0.019350 0.043127 -0.009127 0.22192 21.10424 13.35482 -0.000505 -0.013519 -0.016940 7.36483 4.26238 12.31007 0.001219 -0.005953 -0.004432 -0.32886 15.32045 20.64731 0.019761 0.000572 -0.017407 6.14558 13.04927 17.00732 -0.003181 -0.030208 -0.004086 1.37776 20.89960 9.02185 -0.000771 -0.014085 0.000256 5.02032 17.48000 16.74297 -0.004332 0.011071 0.026956 2.48016 19.92318 8.48418 -0.005522 0.005281 -0.015584 3.60183 18.08608 17.09228 0.005501 0.007757 0.006560 6.82975 1.53505 13.82278 0.001909 -0.025122 -0.027712 7.29214 0.03597 13.85339 -0.006730 0.002812 0.014513 6.12594 6.42597 18.36001 -0.001907 -0.001843 0.023410 1.05042 8.82629 19.60435 0.015220 -0.000713 -0.017816 5.81876 7.97145 18.54516 0.000170 0.003069 -0.020195 1.24443 7.22833 19.95048 0.017384 -0.034418 0.028242 1.57231 2.23465 17.77247 0.014460 -0.001843 0.001448 0.77490 1.60310 16.54809 -0.004621 0.004641 -0.012017 3.75169 23.04915 18.39077 0.018249 -0.020669 -0.019256 5.22103 22.53995 18.44895 0.008190 0.004555 0.001548 -1.40469 24.76767 15.20153 -0.020853 -0.022950 0.039541 0.05671 25.30080 14.94697 -0.024121 -0.002462 0.005995 7.56088 1.82387 16.76812 0.019350 0.043127 -0.009127 7.20014 0.31632 17.00732 -0.003181 -0.030208 -0.004086 6.07488 4.74705 16.74297 -0.004332 0.011071 0.026956 4.65639 5.35312 17.09228 0.005501 0.007757 0.006560 8.85338 7.95765 9.16538 0.015490 0.004725 0.002584 4.69261 9.93036 10.30778 0.012216 -0.001034 0.004140 5.79313 6.67081 14.08942 -0.001903 0.005505 0.004937 1.90995 18.97461 11.28814 -0.003643 -0.006632 -0.003598 5.73599 2.70431 18.89481 0.003717 -0.008718 -0.013155 7.79882 20.69061 9.16538 0.015490 0.004725 0.002584 -0.85309 17.43887 16.66054 -0.003281 -0.001319 -0.006526 3.63805 22.66331 10.30778 0.012216 -0.001034 0.004140 2.71908 15.67959 15.29697 0.013342 0.005658 0.013504 4.73857 19.40376 14.08942 -0.001903 0.005505 0.004937 2.96451 6.24165 11.28814 -0.003643 -0.006632 -0.003598 4.68143 15.43726 18.89481 0.003717 -0.008718 -0.013155 1.74683 12.70440 18.99065 0.001385 0.005193 0.002286 0.20147 4.70592 16.66054 -0.003281 -0.001319 -0.006526 3.77364 2.94663 15.29697 0.013342 0.005658 0.013504 2.80139 -0.02855 18.99065 0.001385 0.005193 0.002286 1.58459 9.69755 10.30370 0.005357 0.007535 0.008172 7.66686 10.38601 11.13021 0.013434 0.006876 0.005814 3.06963 6.00576 15.56919 -0.005747 -0.001635 0.007395 4.70400 19.69356 9.69739 0.007174 -0.007556 0.000577 2.80206 3.61251 18.31834 0.004729 0.004877 0.015551 0.53003 22.43051 10.30370 0.005357 0.007535 0.008172 5.92300 16.10470 15.46782 0.005533 0.005795 0.001979 6.61230 23.11896 11.13021 0.013434 0.006876 0.005814 -0.25998 14.91506 14.53760 0.019796 0.012140 -0.010900 2.01508 18.73872 15.56919 -0.005747 -0.001635 0.007395 5.75856 6.96061 9.69739 0.007174 -0.007556 0.000577 1.74751 16.34547 18.31834 0.004729 0.004877 0.015551 4.37283 11.69552 20.03618 0.001823 0.017013 0.006203 6.97756 3.37174 15.46782 0.005533 0.005795 0.001979 0.79458 2.18210 14.53760 0.019796 0.012140 -0.010900 3.31827 24.42847 20.03618 0.001823 0.017013 0.006203 ----------------------------------------------------------------------------------- total drift: -0.043005 -0.204772 -0.326683 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1555688964 eV energy without entropy= -1371.1555688964 energy(sigma->0) = -1371.15556890 d Force = 0.4494788E-02[ 0.422E-02, 0.477E-02] d Energy = 0.4715244E-02-0.220E-03 d Force =-0.4903806E+00[-0.486E+00,-0.495E+00] d Ewald =-0.4903811E+00 0.441E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004715 1 .order -0.004495 -0.004771 -0.004218 (g-gl).g = 0.340E-01 g.g = 0.345E-01 gl.gl = 0.218E-01 g(Force) = 0.345E-01 g(Stress)= 0.000E+00 ortho = 0.651E-04 gamma = 1.56190 trial = 0.13785 opt step = 0.55138 (harmonic = 1.18961) maximal distance =0.01007363 next E = -1371.171442 (d E = -0.02059) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1322998E-02 (-0.4395042E+00) number of electron 1119.9999964 magnetization augmentation part 70.0647457 magnetization free energy = -0.135030981877E+04 energy without entropy= -0.135030981877E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.9000318E-02 (-0.1005684E-01) number of electron 1119.9999964 magnetization augmentation part 70.0655230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9418 0.9418 free energy = -0.135031881909E+04 energy without entropy= -0.135031881909E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4799198E-03 (-0.2340559E-03) number of electron 1119.9999964 magnetization augmentation part 70.0652201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4029 1.0626 1.7433 free energy = -0.135031833917E+04 energy without entropy= -0.135031833917E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1371511E-03 (-0.1558148E-03) number of electron 1119.9999964 magnetization augmentation part 70.0650728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 2.0746 0.9372 0.9372 free energy = -0.135031820202E+04 energy without entropy= -0.135031820202E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.7217313E-05 (-0.2734360E-04) number of electron 1119.9999964 magnetization augmentation part 70.0650728 magnetization free energy = -0.135031820923E+04 energy without entropy= -0.135031820923E+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 -43.4037 2 -42.7648 3 -43.4037 4 -42.8337 5 -42.9273 6 -42.8899 7 -42.8433 8 -42.7648 9 -42.6067 10 -42.8337 11 -42.9273 12 -42.9540 13 -42.8899 14 -42.8433 15 -42.6067 16 -42.9540 17 -98.1043 18 -98.9074 19 -98.7295 20 -98.0242 21 -98.1043 22 -98.5932 23 -98.8677 24 -98.9074 25 -98.7295 26 -98.0242 27 -98.8077 28 -98.5932 29 -98.8677 30 -98.6593 31 -98.8077 32 -98.6593 33 -77.7195 34 -77.9026 35 -77.9235 36 -77.2489 37 -78.7958 38 -77.7195 39 -78.1573 40 -78.5320 41 -78.4047 42 -78.3859 43 -77.6075 44 -78.4245 45 -78.4090 46 -77.3021 47 -78.5704 48 -78.0310 49 -77.8632 50 -77.9026 51 -78.2929 52 -78.4447 53 -77.9235 54 -78.2741 55 -78.6165 56 -78.4508 57 -78.3222 58 -77.7518 59 -77.2489 60 -77.9094 61 -78.1875 62 -78.9043 63 -78.6971 64 -78.8172 65 -78.8042 66 -78.6054 67 -78.4277 68 -77.8902 69 -78.7958 70 -79.2222 71 -79.4133 72 -78.6354 73 -78.7187 74 -78.9418 75 -77.7986 76 -78.1573 77 -78.5320 78 -78.2245 79 -78.4047 80 -78.3859 81 -77.6075 82 -78.3415 83 -78.4245 84 -78.4090 85 -77.3021 86 -78.3587 87 -78.5704 88 -78.0310 89 -77.8632 90 -78.4598 91 -78.2929 92 -78.4447 93 -78.3381 94 -78.2741 95 -78.6165 96 -78.3789 97 -78.4508 98 -78.3222 99 -77.7518 100 -78.2998 101 -77.9094 102 -78.1875 103 -77.9785 104 -78.9043 105 -78.8927 106 -78.4289 107 -78.4856 108 -78.6971 109 -78.8172 110 -78.8042 111 -78.6227 112 -78.6054 113 -78.4277 114 -77.8902 115 -78.7469 116 -79.2222 117 -79.4133 118 -79.4114 119 -78.6354 120 -78.7187 121 -78.9418 122 -78.6718 123 -77.7986 124 -78.6293 125 -78.2245 126 -78.3415 127 -78.3587 128 -78.4598 129 -78.3381 130 -78.3789 131 -78.2998 132 -77.9785 133 -78.8927 134 -78.4289 135 -78.4856 136 -78.6227 137 -78.7469 138 -79.4114 139 -78.6718 140 -78.6293 141 -42.5607 142 -42.0729 143 -42.1310 144 -42.5236 145 -42.0085 146 -42.1043 147 -41.4036 148 -41.7458 149 -42.2240 150 -42.9054 151 -41.9247 152 -41.9441 153 -41.6247 154 -42.3155 155 -41.7697 156 -41.1428 157 -42.5607 158 -42.7931 159 -42.7882 160 -42.0729 161 -42.5149 162 -42.8394 163 -41.6986 164 -42.1779 165 -43.0406 166 -42.1524 167 -42.1328 168 -41.6331 169 -41.4829 170 -41.7897 171 -42.1310 172 -42.5827 173 -42.5236 174 -42.4619 175 -41.4881 176 -42.5984 177 -42.0951 178 -40.8518 179 -42.0085 180 -42.1043 181 -41.4036 182 -41.7179 183 -41.7458 184 -42.2240 185 -42.9054 186 -42.0978 187 -41.9247 188 -41.9441 189 -41.6247 190 -41.8480 191 -42.3155 192 -41.7697 193 -41.1428 194 -42.1672 195 -42.7931 196 -42.7882 197 -43.0629 198 -42.5149 199 -42.8394 200 -42.8553 201 -41.6986 202 -42.1779 203 -43.0406 204 -42.1983 205 -42.1524 206 -42.1328 207 -41.6331 208 -42.0546 209 -41.4829 210 -42.1902 211 -41.7897 212 -42.1935 213 -42.5827 214 -42.4619 215 -41.4881 216 -42.5984 217 -42.0951 218 -40.8518 219 -41.7179 220 -42.0978 221 -41.8480 222 -42.1672 223 -43.0629 224 -42.8553 225 -42.1983 226 -42.0546 227 -42.1902 228 -42.1935 229 -39.3320 230 -38.5493 231 -38.8206 232 -38.6791 233 -38.7823 234 -39.3320 235 -39.0533 236 -38.5493 237 -38.8095 238 -38.8206 239 -38.6790 240 -38.7823 241 -38.8206 242 -39.0533 243 -38.8095 244 -38.8206 245 -96.5957 246 -96.3792 247 -97.0573 248 -96.8453 249 -96.6491 250 -96.5957 251 -97.4101 252 -96.3792 253 -96.9768 254 -97.0573 255 -96.8453 256 -96.6491 257 -96.1932 258 -97.4101 259 -96.9768 260 -96.1932 E-fermi : -3.4215 XC(G=0): -4.2008 alpha+bet : -3.4415 Fermi energy: -3.4215129976 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0343 2.00000 2 -32.0343 2.00000 3 -31.7700 2.00000 4 -31.7700 2.00000 5 -31.5503 2.00000 6 -31.5503 2.00000 7 -31.5496 2.00000 8 -31.5496 2.00000 9 -31.5428 2.00000 10 -31.5428 2.00000 11 -31.5072 2.00000 12 -31.5072 2.00000 13 -31.4048 2.00000 14 -31.4048 2.00000 15 -31.2746 2.00000 16 -31.2746 2.00000 17 -27.3128 2.00000 18 -27.3128 2.00000 19 -27.2715 2.00000 20 -27.2715 2.00000 21 -27.1735 2.00000 22 -27.1735 2.00000 23 -27.0552 2.00000 24 -27.0552 2.00000 25 -27.0361 2.00000 26 -27.0361 2.00000 27 -26.9204 2.00000 28 -26.9204 2.00000 29 -26.4325 2.00000 30 -26.4325 2.00000 31 -26.3999 2.00000 32 -26.3999 2.00000 33 -24.0962 2.00000 34 -24.0962 2.00000 35 -24.0122 2.00000 36 -24.0122 2.00000 37 -23.9352 2.00000 38 -23.9352 2.00000 39 -23.6261 2.00000 40 -23.6250 2.00000 41 -23.5569 2.00000 42 -23.5567 2.00000 43 -23.5487 2.00000 44 -23.5479 2.00000 45 -23.5356 2.00000 46 -23.5324 2.00000 47 -23.5112 2.00000 48 -23.5095 2.00000 49 -23.4370 2.00000 50 -23.4368 2.00000 51 -23.4215 2.00000 52 -23.4212 2.00000 53 -23.4018 2.00000 54 -23.4008 2.00000 55 -23.3850 2.00000 56 -23.3848 2.00000 57 -23.3606 2.00000 58 -23.3604 2.00000 59 -23.3248 2.00000 60 -23.3244 2.00000 61 -23.3144 2.00000 62 -23.3142 2.00000 63 -23.2276 2.00000 64 -23.2276 2.00000 65 -23.2249 2.00000 66 -23.2246 2.00000 67 -23.2081 2.00000 68 -23.2081 2.00000 69 -23.1492 2.00000 70 -23.1490 2.00000 71 -23.1093 2.00000 72 -23.1091 2.00000 73 -23.0726 2.00000 74 -23.0725 2.00000 75 -23.0703 2.00000 76 -23.0701 2.00000 77 -23.0458 2.00000 78 -23.0447 2.00000 79 -23.0121 2.00000 80 -23.0120 2.00000 81 -23.0111 2.00000 82 -23.0108 2.00000 83 -22.9631 2.00000 84 -22.9629 2.00000 85 -22.9483 2.00000 86 -22.9482 2.00000 87 -22.9153 2.00000 88 -22.9151 2.00000 89 -22.9071 2.00000 90 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10.79133 13.47246 -0.016764 0.009317 0.018981 0.31208 13.99481 12.13475 -0.043624 0.003484 -0.016500 1.06926 8.47221 11.81202 -0.004272 0.002010 -0.006152 6.67252 17.08467 13.82707 -0.000349 0.003329 0.001045 0.57726 1.13517 21.26035 -0.005302 -0.041286 -0.020310 1.27751 8.37173 13.35461 0.003638 -0.005721 -0.009280 6.31210 16.99512 12.31003 -0.000328 -0.010308 -0.011082 0.72674 2.58414 20.64903 0.022272 0.053466 -0.024837 2.42849 8.16823 9.02301 0.013353 0.000742 0.004494 3.52977 7.18872 8.48143 -0.048204 0.022062 -0.001616 0.63580 24.35510 11.52005 0.008526 0.015471 -0.023290 5.77741 14.26875 13.81845 0.012188 0.045566 0.014428 0.29099 24.38997 13.03463 0.002717 0.016808 0.035173 6.23317 12.76700 13.85979 -0.042182 0.053765 -0.017812 5.07097 19.15805 18.36250 -0.000456 0.009372 0.026650 -0.00285 21.55674 19.60238 0.004039 -0.006205 -0.014870 4.76317 20.70503 18.54262 0.023232 -0.024178 -0.008658 0.19037 19.96077 19.95090 0.021179 -0.052905 0.034625 5.94908 19.94788 11.31610 0.004443 0.003265 0.000742 1.79864 5.41766 14.10511 -0.008659 0.006832 0.000747 5.82262 12.94481 20.34667 0.026055 0.028640 0.016702 0.51919 14.96614 17.77220 0.008456 -0.007503 -0.000555 6.67898 21.23904 11.85149 -0.006049 0.015707 0.004841 0.97392 4.12953 13.67022 0.000635 -0.013018 0.002933 6.36335 14.24938 21.14772 -0.005711 0.026605 -0.028785 -0.27931 14.33777 16.54644 0.000806 -0.001652 0.017801 1.60149 20.56459 16.50355 -0.000821 -0.001134 -0.003714 6.08882 4.89666 8.94919 0.002035 0.008668 -0.012525 1.48335 18.26938 19.66235 -0.025384 0.011479 0.012092 4.80628 10.31480 18.38905 0.004424 -0.005821 -0.009829 0.30701 20.78176 17.33458 0.017915 0.020023 0.013321 7.51165 4.62632 8.38394 0.010281 -0.005048 -0.004720 0.32720 18.07084 20.65556 0.025317 0.028132 -0.012442 6.27616 9.80781 18.44850 0.005000 0.003898 0.001498 6.66383 23.33549 13.69564 -0.016234 0.033205 -0.012261 0.31426 2.24417 11.41740 0.011579 -0.022952 -0.020256 -0.35262 12.03171 15.20908 0.008653 -0.028426 0.032172 5.14061 23.52428 13.47246 -0.016764 0.009317 0.018981 1.36664 1.26186 12.13475 -0.043624 0.003484 -0.016500 1.10742 12.56873 14.94933 -0.021752 0.013578 0.005806 0.01470 21.20517 11.81202 -0.004272 0.002010 -0.006152 7.72708 4.35172 13.82707 -0.000349 0.003329 0.001045 -0.47730 13.86812 21.26035 -0.005302 -0.041286 -0.020310 6.50729 14.55845 16.76808 0.018903 0.045407 -0.013172 0.22295 21.10468 13.35461 0.003638 -0.005721 -0.009280 7.36666 4.26216 12.31003 -0.000328 -0.010308 -0.011082 -0.32782 15.31710 20.64903 0.022272 0.053466 -0.024837 6.14633 13.05103 17.00375 -0.018666 -0.056840 -0.012442 1.37393 20.90118 9.02301 0.013353 0.000742 0.004494 5.02006 17.48011 16.74404 0.007598 0.002858 0.010069 2.47521 19.92167 8.48143 -0.048204 0.022062 -0.001616 3.60245 18.08689 17.09416 -0.007262 0.007284 0.000371 6.83196 1.53579 13.81845 0.012188 0.045566 0.014428 7.28773 0.03404 13.85979 -0.042182 0.053765 -0.017812 6.12553 6.42510 18.36250 -0.000456 0.009372 0.026650 1.05171 8.82378 19.60238 0.004039 -0.006205 -0.014870 5.81773 7.97208 18.54262 0.023232 -0.024178 -0.008658 1.24493 7.22782 19.95090 0.021179 -0.052905 0.034625 1.57375 2.23319 17.77220 0.008456 -0.007503 -0.000555 0.77525 1.60482 16.54644 0.000806 -0.001652 0.017801 3.75172 23.04776 18.38905 0.004424 -0.005821 -0.009829 5.22160 22.54077 18.44850 0.005000 0.003898 0.001498 -1.40718 24.76466 15.20908 0.008653 -0.028426 0.032172 0.05286 25.30168 14.94933 -0.021752 0.013578 0.005806 7.56185 1.82549 16.76808 0.018903 0.045407 -0.013172 7.20089 0.31808 17.00375 -0.018666 -0.056840 -0.012442 6.07462 4.74716 16.74404 0.007598 0.002858 0.010069 4.65701 5.35393 17.09416 -0.007262 0.007284 0.000371 8.85556 7.95715 9.16591 0.013851 0.002765 0.004022 4.69464 9.92986 10.30750 0.010555 0.002838 0.003871 5.79279 6.67106 14.08929 -0.000263 0.006026 0.005219 1.90954 18.97316 11.28716 -0.002528 -0.001621 0.003902 5.73680 2.70392 18.89304 0.000344 -0.013910 -0.013772 7.80100 20.69011 9.16591 0.013851 0.002765 0.004022 -0.85222 17.43818 16.65980 -0.003704 0.000581 -0.002137 3.64008 22.66282 10.30750 0.010555 0.002838 0.003871 2.72174 15.68032 15.29798 0.011659 0.006685 0.013484 4.73823 19.40401 14.08929 -0.000263 0.006026 0.005219 2.96410 6.24020 11.28716 -0.002528 -0.001621 0.003902 4.68225 15.43688 18.89304 0.000344 -0.013910 -0.013772 1.74807 12.70500 18.99078 -0.002555 0.004527 0.004810 0.20234 4.70522 16.65980 -0.003704 0.000581 -0.002137 3.77629 2.94737 15.29798 0.011659 0.006685 0.013484 2.80263 -0.02795 18.99078 -0.002555 0.004527 0.004810 1.58525 9.69929 10.30435 0.004186 0.008554 0.010982 7.66794 10.38789 11.13121 0.014882 0.002836 0.008126 3.06923 6.00537 15.57058 -0.004525 -0.000631 0.007863 4.70392 19.69239 9.69651 0.006798 -0.006994 0.000983 2.80275 3.61088 18.32004 0.001669 0.005266 0.013645 0.53069 22.43224 10.30435 0.004186 0.008554 0.010982 5.92499 16.10816 15.46811 0.005297 0.005265 0.003592 6.61338 23.12085 11.13121 0.014882 0.002836 0.008126 -0.25710 14.91675 14.53779 0.018852 0.012900 -0.011890 2.01467 18.73833 15.57058 -0.004525 -0.000631 0.007863 5.75848 6.95943 9.69651 0.006798 -0.006994 0.000983 1.74819 16.34383 18.32004 0.001669 0.005266 0.013645 4.37291 11.69813 20.03741 0.008646 0.019437 0.006233 6.97955 3.37521 15.46811 0.005297 0.005265 0.003592 0.79746 2.18379 14.53779 0.018852 0.012900 -0.011890 3.31835 24.43108 20.03741 0.008646 0.019437 0.006233 ----------------------------------------------------------------------------------- total drift: -0.078275 -0.234998 -0.322547 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1643095484 eV energy without entropy= -1371.1643095484 energy(sigma->0) = -1371.16430955 d Force = 0.8626303E-02[ 0.460E-02, 0.127E-01] d Energy = 0.8740652E-02-0.114E-03 d Force =-0.1420367E+01[-0.138E+01,-0.146E+01] d Ewald =-0.1420360E+01-0.718E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4532439E-01 (-0.1765846E+01) number of electron 1119.9999984 magnetization augmentation part 70.0629910 magnetization free energy = -0.135027287763E+04 energy without entropy= -0.135027287763E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3742739E-01 (-0.4136845E-01) number of electron 1119.9999984 magnetization augmentation part 70.0653378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9322 0.9322 free energy = -0.135031030502E+04 energy without entropy= -0.135031030502E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.2053811E-02 (-0.9060698E-03) number of electron 1119.9999984 magnetization augmentation part 70.0637021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 1.0580 1.7470 free energy = -0.135030825120E+04 energy without entropy= -0.135030825120E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6258742E-03 (-0.6431443E-03) number of electron 1119.9999984 magnetization augmentation part 70.0629483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 2.0282 0.9440 0.9440 free energy = -0.135030762533E+04 energy without entropy= -0.135030762533E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.5483889E-05 (-0.1139677E-03) number of electron 1119.9999984 magnetization augmentation part 70.0634567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3198 2.3661 1.0355 1.0355 0.8421 free energy = -0.135030763081E+04 energy without entropy= -0.135030763081E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.3745928E-04 (-0.3284371E-04) number of electron 1119.9999984 magnetization augmentation part 70.0634567 magnetization free energy = -0.135030766827E+04 energy without entropy= -0.135030766827E+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 -43.4250 2 -42.7734 3 -43.4250 4 -42.8388 5 -42.9382 6 -42.8912 7 -42.8454 8 -42.7734 9 -42.6124 10 -42.8388 11 -42.9382 12 -42.9622 13 -42.8912 14 -42.8454 15 -42.6124 16 -42.9622 17 -98.1040 18 -98.9193 19 -98.7290 20 -98.0242 21 -98.1040 22 -98.6016 23 -98.8802 24 -98.9193 25 -98.7290 26 -98.0242 27 -98.8088 28 -98.6016 29 -98.8802 30 -98.6592 31 -98.8088 32 -98.6592 33 -77.7454 34 -77.8773 35 -77.9507 36 -77.2220 37 -78.7804 38 -77.7454 39 -78.1714 40 -78.5587 41 -78.4023 42 -78.3623 43 -77.5762 44 -78.4378 45 -78.4315 46 -77.3176 47 -78.5959 48 -78.0344 49 -77.8579 50 -77.8773 51 -78.3102 52 -78.4529 53 -77.9507 54 -78.2894 55 -78.6375 56 -78.4650 57 -78.3193 58 -77.7677 59 -77.2220 60 -77.9021 61 -78.1903 62 -78.9124 63 -78.7067 64 -78.8259 65 -78.7951 66 -78.6119 67 -78.4369 68 -77.8905 69 -78.7804 70 -79.2333 71 -79.4095 72 -78.6426 73 -78.7243 74 -78.9622 75 -77.8131 76 -78.1714 77 -78.5587 78 -78.2299 79 -78.4023 80 -78.3623 81 -77.5762 82 -78.3500 83 -78.4378 84 -78.4315 85 -77.3176 86 -78.3609 87 -78.5959 88 -78.0344 89 -77.8579 90 -78.4725 91 -78.3102 92 -78.4529 93 -78.3403 94 -78.2894 95 -78.6375 96 -78.3728 97 -78.4650 98 -78.3193 99 -77.7677 100 -78.2834 101 -77.9021 102 -78.1903 103 -77.9829 104 -78.9124 105 -78.8955 106 -78.4248 107 -78.4744 108 -78.7067 109 -78.8259 110 -78.7951 111 -78.6212 112 -78.6119 113 -78.4369 114 -77.8905 115 -78.7604 116 -79.2333 117 -79.4095 118 -79.4117 119 -78.6426 120 -78.7243 121 -78.9622 122 -78.6696 123 -77.8131 124 -78.6361 125 -78.2299 126 -78.3500 127 -78.3609 128 -78.4725 129 -78.3403 130 -78.3728 131 -78.2834 132 -77.9829 133 -78.8955 134 -78.4248 135 -78.4744 136 -78.6212 137 -78.7604 138 -79.4117 139 -78.6696 140 -78.6361 141 -42.4979 142 -42.0157 143 -42.1312 144 -42.5237 145 -42.0211 146 -42.1188 147 -41.3708 148 -41.7560 149 -42.2358 150 -42.8792 151 -41.9269 152 -41.9648 153 -41.6199 154 -42.3105 155 -41.7851 156 -41.0924 157 -42.4979 158 -42.7981 159 -42.7646 160 -42.0157 161 -42.5163 162 -42.8402 163 -41.7056 164 -42.1758 165 -43.0500 166 -42.1648 167 -42.1518 168 -41.6818 169 -41.4982 170 -41.7866 171 -42.1312 172 -42.6380 173 -42.5237 174 -42.4263 175 -41.4857 176 -42.5829 177 -42.0710 178 -40.8450 179 -42.0211 180 -42.1188 181 -41.3708 182 -41.7120 183 -41.7560 184 -42.2358 185 -42.8792 186 -42.0780 187 -41.9269 188 -41.9648 189 -41.6199 190 -41.8788 191 -42.3105 192 -41.7851 193 -41.0924 194 -42.1766 195 -42.7981 196 -42.7646 197 -43.0441 198 -42.5163 199 -42.8402 200 -42.8685 201 -41.7056 202 -42.1758 203 -43.0500 204 -42.2043 205 -42.1648 206 -42.1518 207 -41.6818 208 -42.0635 209 -41.4982 210 -42.2065 211 -41.7866 212 -42.2091 213 -42.6380 214 -42.4263 215 -41.4857 216 -42.5829 217 -42.0710 218 -40.8450 219 -41.7120 220 -42.0780 221 -41.8788 222 -42.1766 223 -43.0441 224 -42.8685 225 -42.2043 226 -42.0635 227 -42.2065 228 -42.2091 229 -39.3395 230 -38.5474 231 -38.8307 232 -38.6874 233 -38.7800 234 -39.3395 235 -39.0620 236 -38.5474 237 -38.8140 238 -38.8307 239 -38.6874 240 -38.7800 241 -38.8153 242 -39.0620 243 -38.8140 244 -38.8153 245 -96.5994 246 -96.3850 247 -97.0670 248 -96.8450 249 -96.6498 250 -96.5994 251 -97.4142 252 -96.3850 253 -96.9828 254 -97.0670 255 -96.8450 256 -96.6498 257 -96.1867 258 -97.4142 259 -96.9828 260 -96.1867 E-fermi : -3.4227 XC(G=0): -4.2002 alpha+bet : -3.4415 Fermi energy: -3.4227206492 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0417 2.00000 2 -32.0417 2.00000 3 -31.7786 2.00000 4 -31.7786 2.00000 5 -31.5602 2.00000 6 -31.5602 2.00000 7 -31.5478 2.00000 8 -31.5478 2.00000 9 -31.5442 2.00000 10 -31.5442 2.00000 11 -31.5055 2.00000 12 -31.5055 2.00000 13 -31.4131 2.00000 14 -31.4131 2.00000 15 -31.2724 2.00000 16 -31.2724 2.00000 17 -27.3292 2.00000 18 -27.3291 2.00000 19 -27.3020 2.00000 20 -27.3020 2.00000 21 -27.1799 2.00000 22 -27.1799 2.00000 23 -27.0636 2.00000 24 -27.0636 2.00000 25 -27.0483 2.00000 26 -27.0483 2.00000 27 -26.9356 2.00000 28 -26.9356 2.00000 29 -26.4294 2.00000 30 -26.4294 2.00000 31 -26.3965 2.00000 32 -26.3965 2.00000 33 -24.0927 2.00000 34 -24.0927 2.00000 35 -24.0034 2.00000 36 -24.0034 2.00000 37 -23.9442 2.00000 38 -23.9441 2.00000 39 -23.6548 2.00000 40 -23.6540 2.00000 41 -23.5673 2.00000 42 -23.5670 2.00000 43 -23.5547 2.00000 44 -23.5535 2.00000 45 -23.5417 2.00000 46 -23.5389 2.00000 47 -23.5154 2.00000 48 -23.5140 2.00000 49 -23.4393 2.00000 50 -23.4390 2.00000 51 -23.4242 2.00000 52 -23.4242 2.00000 53 -23.3903 2.00000 54 -23.3897 2.00000 55 -23.3712 2.00000 56 -23.3710 2.00000 57 -23.3686 2.00000 58 -23.3685 2.00000 59 -23.3245 2.00000 60 -23.3244 2.00000 61 -23.3049 2.00000 62 -23.3047 2.00000 63 -23.2356 2.00000 64 -23.2351 2.00000 65 -23.2231 2.00000 66 -23.2230 2.00000 67 -23.2198 2.00000 68 -23.2197 2.00000 69 -23.1487 2.00000 70 -23.1485 2.00000 71 -23.1182 2.00000 72 -23.1180 2.00000 73 -23.1009 2.00000 74 -23.1008 2.00000 75 -23.0821 2.00000 76 -23.0820 2.00000 77 -23.0690 2.00000 78 -23.0680 2.00000 79 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-0.018438 7.12960 0.31123 10.84291 0.143423 0.111043 -0.082285 6.18838 10.79213 13.47434 0.005542 0.013711 0.033941 0.29919 13.98871 12.13567 -0.049080 0.011214 -0.017105 1.06974 8.47258 11.81164 -0.002276 0.004936 -0.001235 6.67439 17.08634 13.82782 -0.001285 0.005539 -0.013705 0.57502 1.13570 21.25890 -0.005827 -0.080044 -0.024187 1.27957 8.37260 13.35418 0.011572 0.008545 0.005688 6.31575 16.99467 12.30996 -0.003920 -0.019622 -0.024347 0.72882 2.57743 20.65246 0.026904 0.161931 -0.039840 2.42084 8.17140 9.02532 0.041232 0.024678 0.010692 3.51986 7.18571 8.47594 -0.139646 0.054709 0.028365 0.63799 24.35359 11.52410 0.017537 0.030136 -0.034588 5.78183 14.27022 13.80980 0.034838 0.183452 0.094715 0.29047 24.39191 13.03568 0.023684 0.050896 0.021880 6.22434 12.76315 13.87260 -0.110567 0.155407 -0.082919 5.07017 19.15630 18.36749 0.001568 0.029753 0.031346 -0.00026 21.55172 19.59844 -0.020062 -0.020147 -0.008532 4.76111 20.70629 18.53753 0.068004 -0.078380 0.014504 0.19136 19.95973 19.95174 0.027443 -0.089862 0.046348 5.94973 19.94824 11.31408 -0.008646 -0.007101 -0.015066 1.79902 5.41977 14.10545 0.005768 0.005233 0.013691 5.82464 12.94770 20.35197 0.076802 0.078510 0.008040 0.52206 14.96321 17.77167 -0.002799 -0.019556 -0.004578 6.67982 21.23894 11.85085 -0.007984 0.011555 0.005223 0.97543 4.13190 13.66776 0.002108 -0.027094 0.011593 6.36283 14.26325 21.14166 0.002628 -0.002969 -0.070253 -0.27859 14.34121 16.54313 0.011191 -0.016107 0.076933 1.59770 20.56288 16.50025 0.011035 -0.000162 -0.001852 6.09055 4.89438 8.94428 -0.013014 0.048216 -0.003702 1.48213 18.27260 19.66105 -0.033770 0.015737 0.029533 4.80633 10.31202 18.38561 -0.023245 0.020959 0.008404 0.30976 20.78487 17.33944 0.068733 0.056026 -0.009597 7.51463 4.62238 8.38210 0.040531 0.020522 -0.009364 0.32656 18.07321 20.65970 0.129396 0.133404 -0.066545 6.27732 9.80946 18.44761 -0.001686 0.001173 0.000429 6.66050 23.34938 13.68785 -0.011748 0.023950 -0.016841 0.30786 2.24050 11.40732 0.038184 -0.046383 -0.018438 -0.35761 12.02570 15.22419 0.073116 -0.041350 0.013346 5.13382 23.52508 13.47434 0.005542 0.013711 0.033941 1.35375 1.25575 12.13567 -0.049080 0.011214 -0.017105 1.09973 12.57049 14.95405 -0.015483 0.046373 0.005664 0.01518 21.20553 11.81164 -0.002276 0.004936 -0.001235 7.72895 4.35339 13.82782 -0.001285 0.005539 -0.013705 -0.47954 13.86865 21.25890 -0.005827 -0.080044 -0.024187 6.50923 14.56169 16.76799 0.017662 0.048362 -0.022023 0.22501 21.10556 13.35418 0.011572 0.008545 0.005688 7.37031 4.26172 12.30996 -0.003920 -0.019622 -0.024347 -0.32574 15.31039 20.65246 0.026904 0.161931 -0.039840 6.14783 13.05454 16.99661 -0.050069 -0.112122 -0.029422 1.36628 20.90436 9.02532 0.041232 0.024678 0.010692 5.01955 17.48033 16.74618 0.030348 -0.013440 -0.021929 2.46530 19.91866 8.47594 -0.139646 0.054709 0.028365 3.60370 18.08850 17.09791 -0.030742 0.004602 -0.011185 6.83639 1.53727 13.80980 0.034838 0.183452 0.094715 7.27890 0.03019 13.87260 -0.110567 0.155407 -0.082919 6.12473 6.42335 18.36749 0.001568 0.029753 0.031346 1.05430 8.81877 19.59844 -0.020062 -0.020147 -0.008532 5.81567 7.97334 18.53753 0.068004 -0.078380 0.014504 1.24592 7.22678 19.95174 0.027443 -0.089862 0.046348 1.57662 2.23026 17.77167 -0.002799 -0.019556 -0.004578 0.77597 1.60826 16.54313 0.011191 -0.016107 0.076933 3.75177 23.04498 18.38561 -0.023245 0.020959 0.008404 5.22276 22.54241 18.44761 -0.001686 0.001173 0.000429 -1.41217 24.75865 15.22419 0.073116 -0.041350 0.013346 0.04517 25.30345 14.95405 -0.015483 0.046373 0.005664 7.56379 1.82874 16.76799 0.017662 0.048362 -0.022023 7.20239 0.32159 16.99661 -0.050069 -0.112122 -0.029422 6.07410 4.74738 16.74618 0.030348 -0.013440 -0.021929 4.65825 5.35555 17.09791 -0.030742 0.004602 -0.011185 8.85991 7.95616 9.16697 0.011892 -0.002343 0.004458 4.69868 9.92887 10.30695 0.002153 0.011159 -0.002255 5.79210 6.67156 14.08904 0.000763 0.004969 0.003726 1.90873 18.97026 11.28520 -0.001793 0.005050 0.010719 5.73843 2.70316 18.88949 -0.006208 -0.023334 -0.012457 7.80536 20.68911 9.16697 0.011892 -0.002343 0.004458 -0.85048 17.43679 16.65831 -0.002169 0.001930 0.006092 3.64412 22.66182 10.30695 0.002153 0.011159 -0.002255 2.72705 15.68179 15.30001 0.009185 0.002818 0.015691 4.73755 19.40451 14.08904 0.000763 0.004969 0.003726 2.96329 6.23730 11.28520 -0.001793 0.005050 0.010719 4.68387 15.43612 18.88949 -0.006208 -0.023334 -0.012457 1.75053 12.70620 18.99102 -0.011930 0.000773 0.004925 0.20408 4.70383 16.65831 -0.002169 0.001930 0.006092 3.78161 2.94884 15.30001 0.009185 0.002818 0.015691 2.80509 -0.02675 18.99102 -0.011930 0.000773 0.004925 1.58658 9.70276 10.30566 0.001697 0.007937 0.015678 7.67010 10.39166 11.13322 0.017485 -0.004681 0.011891 3.06843 6.00459 15.57335 -0.002341 0.000578 0.007287 4.70376 19.69003 9.69475 0.006412 -0.006534 0.002453 2.80413 3.60761 18.32345 -0.003817 0.004998 0.009250 0.53202 22.43572 10.30566 0.001697 0.007937 0.015678 5.92898 16.11509 15.46870 0.003627 0.001482 0.006522 6.61554 23.12462 11.13322 0.017485 -0.004681 0.011891 -0.25135 14.92013 14.53815 0.015628 0.011643 -0.014464 2.01387 18.73755 15.57335 -0.002341 0.000578 0.007287 5.75832 6.95708 9.69475 0.006412 -0.006534 0.002453 1.74957 16.34057 18.32345 -0.003817 0.004998 0.009250 4.37307 11.70334 20.03987 0.022523 0.022332 0.005741 6.98354 3.38213 15.46870 0.003627 0.001482 0.006522 0.80321 2.18717 14.53815 0.015628 0.011643 -0.014464 3.31852 24.43629 20.03987 0.022523 0.022332 0.005741 ----------------------------------------------------------------------------------- total drift: -0.081581 0.012973 -0.246133 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1568535172 eV energy without entropy= -1371.1568535172 energy(sigma->0) = -1371.15685352 d Force =-0.7854766E-02[-0.249E-01, 0.920E-02] d Energy =-0.7456031E-02-0.399E-03 d Force =-0.2612567E+01[-0.246E+01,-0.276E+01] d Ewald =-0.2612488E+01-0.789E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7315957E-02 (-0.9410132E+00) number of electron 1119.9999968 magnetization augmentation part 70.0665920 magnetization free energy = -0.135030031486E+04 energy without entropy= -0.135030031486E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1969146E-01 (-0.2170793E-01) number of electron 1119.9999968 magnetization augmentation part 70.0667553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9231 0.9231 free energy = -0.135032000632E+04 energy without entropy= -0.135032000632E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1061567E-02 (-0.4834887E-03) number of electron 1119.9999968 magnetization augmentation part 70.0652846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 1.0646 1.7265 free energy = -0.135031894475E+04 energy without entropy= -0.135031894475E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2879009E-03 (-0.3418930E-03) number of electron 1119.9999968 magnetization augmentation part 70.0647857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 2.0299 0.9432 0.9432 free energy = -0.135031865685E+04 energy without entropy= -0.135031865685E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.9762050E-05 (-0.6024762E-04) number of electron 1119.9999968 magnetization augmentation part 70.0647857 magnetization free energy = -0.135031866661E+04 energy without entropy= -0.135031866661E+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 -43.4140 2 -42.7709 3 -43.4140 4 -42.8375 5 -42.9331 6 -42.8915 7 -42.8462 8 -42.7709 9 -42.6084 10 -42.8375 11 -42.9331 12 -42.9592 13 -42.8915 14 -42.8462 15 -42.6084 16 -42.9592 17 -98.1051 18 -98.9145 19 -98.7333 20 -98.0242 21 -98.1051 22 -98.5990 23 -98.8766 24 -98.9145 25 -98.7333 26 -98.0242 27 -98.8092 28 -98.5990 29 -98.8766 30 -98.6615 31 -98.8092 32 -98.6615 33 -77.7252 34 -77.8971 35 -77.9319 36 -77.2448 37 -78.7922 38 -77.7252 39 -78.1648 40 -78.5425 41 -78.4082 42 -78.3808 43 -77.5981 44 -78.4308 45 -78.4205 46 -77.3072 47 -78.5810 48 -78.0353 49 -77.8598 50 -77.8971 51 -78.3001 52 -78.4505 53 -77.9319 54 -78.2819 55 -78.6269 56 -78.4582 57 -78.3236 58 -77.7559 59 -77.2448 60 -77.9107 61 -78.1934 62 -78.9094 63 -78.7017 64 -78.8235 65 -78.8010 66 -78.6109 67 -78.4345 68 -77.8916 69 -78.7922 70 -79.2283 71 -79.4139 72 -78.6401 73 -78.7242 74 -78.9471 75 -77.8093 76 -78.1648 77 -78.5425 78 -78.2284 79 -78.4082 80 -78.3808 81 -77.5981 82 -78.3465 83 -78.4308 84 -78.4205 85 -77.3072 86 -78.3611 87 -78.5810 88 -78.0353 89 -77.8598 90 -78.4626 91 -78.3001 92 -78.4505 93 -78.3399 94 -78.2819 95 -78.6269 96 -78.3803 97 -78.4582 98 -78.3236 99 -77.7559 100 -78.2949 101 -77.9107 102 -78.1934 103 -77.9804 104 -78.9094 105 -78.8942 106 -78.4285 107 -78.4827 108 -78.7017 109 -78.8235 110 -78.8010 111 -78.6230 112 -78.6109 113 -78.4345 114 -77.8916 115 -78.7515 116 -79.2283 117 -79.4139 118 -79.4125 119 -78.6401 120 -78.7242 121 -78.9471 122 -78.6709 123 -77.8093 124 -78.6344 125 -78.2284 126 -78.3465 127 -78.3611 128 -78.4626 129 -78.3399 130 -78.3803 131 -78.2949 132 -77.9804 133 -78.8942 134 -78.4285 135 -78.4827 136 -78.6230 137 -78.7515 138 -79.4125 139 -78.6709 140 -78.6344 141 -42.5432 142 -42.0564 143 -42.1329 144 -42.5257 145 -42.0158 146 -42.1122 147 -41.3910 148 -41.7513 149 -42.2300 150 -42.8960 151 -41.9297 152 -41.9532 153 -41.6229 154 -42.3173 155 -41.7783 156 -41.1283 157 -42.5432 158 -42.7970 159 -42.7834 160 -42.0564 161 -42.5191 162 -42.8409 163 -41.7036 164 -42.1804 165 -43.0420 166 -42.1595 167 -42.1415 168 -41.6453 169 -41.4955 170 -41.7940 171 -42.1329 172 -42.6001 173 -42.5257 174 -42.4549 175 -41.4887 176 -42.5928 177 -42.0901 178 -40.8498 179 -42.0158 180 -42.1122 181 -41.3910 182 -41.7168 183 -41.7513 184 -42.2300 185 -42.8960 186 -42.0939 187 -41.9297 188 -41.9532 189 -41.6229 190 -41.8569 191 -42.3173 192 -41.7783 193 -41.1283 194 -42.1717 195 -42.7970 196 -42.7834 197 -43.0607 198 -42.5191 199 -42.8409 200 -42.8597 201 -41.7036 202 -42.1804 203 -43.0420 204 -42.2008 205 -42.1595 206 -42.1415 207 -41.6453 208 -42.0575 209 -41.4955 210 -42.1972 211 -41.7940 212 -42.2003 213 -42.6001 214 -42.4549 215 -41.4887 216 -42.5928 217 -42.0901 218 -40.8498 219 -41.7168 220 -42.0939 221 -41.8569 222 -42.1717 223 -43.0607 224 -42.8597 225 -42.2008 226 -42.0575 227 -42.1972 228 -42.2003 229 -39.3379 230 -38.5498 231 -38.8280 232 -38.6864 233 -38.7811 234 -39.3379 235 -39.0589 236 -38.5498 237 -38.8130 238 -38.8280 239 -38.6864 240 -38.7811 241 -38.8177 242 -39.0589 243 -38.8130 244 -38.8177 245 -96.6000 246 -96.3825 247 -97.0635 248 -96.8494 249 -96.6501 250 -96.6000 251 -97.4142 252 -96.3825 253 -96.9800 254 -97.0635 255 -96.8494 256 -96.6501 257 -96.1889 258 -97.4142 259 -96.9800 260 -96.1889 E-fermi : -3.4224 XC(G=0): -4.1989 alpha+bet : -3.4415 Fermi energy: -3.4223834256 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0402 2.00000 2 -32.0402 2.00000 3 -31.7756 2.00000 4 -31.7756 2.00000 5 -31.5577 2.00000 6 -31.5577 2.00000 7 -31.5474 2.00000 8 -31.5474 2.00000 9 -31.5457 2.00000 10 -31.5457 2.00000 11 -31.5061 2.00000 12 -31.5061 2.00000 13 -31.4122 2.00000 14 -31.4122 2.00000 15 -31.2750 2.00000 16 -31.2750 2.00000 17 -27.3210 2.00000 18 -27.3210 2.00000 19 -27.2848 2.00000 20 -27.2848 2.00000 21 -27.1764 2.00000 22 -27.1764 2.00000 23 -27.0593 2.00000 24 -27.0592 2.00000 25 -27.0427 2.00000 26 -27.0427 2.00000 27 -26.9280 2.00000 28 -26.9280 2.00000 29 -26.4326 2.00000 30 -26.4326 2.00000 31 -26.3988 2.00000 32 -26.3988 2.00000 33 -24.0969 2.00000 34 -24.0969 2.00000 35 -24.0114 2.00000 36 -24.0114 2.00000 37 -23.9406 2.00000 38 -23.9406 2.00000 39 -23.6329 2.00000 40 -23.6319 2.00000 41 -23.5610 2.00000 42 -23.5608 2.00000 43 -23.5526 2.00000 44 -23.5518 2.00000 45 -23.5400 2.00000 46 -23.5370 2.00000 47 -23.5145 2.00000 48 -23.5129 2.00000 49 -23.4379 2.00000 50 -23.4376 2.00000 51 -23.4223 2.00000 52 -23.4220 2.00000 53 -23.3979 2.00000 54 -23.3964 2.00000 55 -23.3890 2.00000 56 -23.3886 2.00000 57 -23.3657 2.00000 58 -23.3655 2.00000 59 -23.3204 2.00000 60 -23.3203 2.00000 61 -23.3177 2.00000 62 -23.3176 2.00000 63 -23.2314 2.00000 64 -23.2310 2.00000 65 -23.2259 2.00000 66 -23.2259 2.00000 67 -23.2161 2.00000 68 -23.2160 2.00000 69 -23.1498 2.00000 70 -23.1496 2.00000 71 -23.1143 2.00000 72 -23.1141 2.00000 73 -23.0832 2.00000 74 -23.0831 2.00000 75 -23.0792 2.00000 76 -23.0790 2.00000 77 -23.0564 2.00000 78 -23.0553 2.00000 79 -23.0215 2.00000 80 -23.0212 2.00000 81 -23.0186 2.00000 82 -23.0185 2.00000 83 -22.9666 2.00000 84 -22.9664 2.00000 85 -22.9464 2.00000 86 -22.9463 2.00000 87 -22.9230 2.00000 88 -22.9228 2.00000 89 -22.9116 2.00000 90 -22.9115 2.00000 91 -22.8781 2.00000 92 -22.8775 2.00000 93 -22.8532 2.00000 94 -22.8531 2.00000 95 -22.8474 2.00000 96 -22.8470 2.00000 97 -22.8138 2.00000 98 -22.8138 2.00000 99 -22.7721 2.00000 100 -22.7720 2.00000 101 -22.7610 2.00000 102 -22.7609 2.00000 103 -22.7325 2.00000 104 -22.7324 2.00000 105 -22.7146 2.00000 106 -22.7145 2.00000 107 -22.6471 2.00000 108 -22.6471 2.00000 109 -22.4865 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5.03473 17.62900 8.94786 -0.001525 0.019316 -0.011142 2.53758 5.53730 19.66200 -0.028303 0.013866 0.017786 1.36231 8.04964 17.33589 0.031719 0.030124 0.007520 6.45789 17.35821 8.38345 0.018034 0.001237 -0.006538 1.38158 5.33852 20.65668 0.054126 0.057816 -0.027212 8.66649 0.26850 10.50534 -0.092936 0.093606 0.003387 7.71749 10.60628 13.69354 -0.014616 0.031296 -0.014915 -0.74202 14.97613 11.41468 0.018064 -0.029707 -0.020812 7.12785 0.31542 10.84425 0.077798 0.045075 -0.047278 6.19334 10.79155 13.47297 -0.010530 0.010896 0.022817 0.30861 13.99316 12.13500 -0.046274 0.004804 -0.016859 1.06939 8.47231 11.81192 -0.003834 0.003545 -0.005728 6.67303 17.08512 13.82728 -0.000503 0.003948 -0.003148 0.57666 1.13531 21.25996 -0.004999 -0.051003 -0.023022 1.27806 8.37196 13.35449 0.005782 -0.001443 -0.005651 6.31309 16.99500 12.31001 -0.000250 -0.012169 -0.014823 0.72730 2.58233 20.64995 0.023679 0.081492 -0.029418 2.42643 8.16908 9.02363 0.020315 0.006351 0.005713 3.52710 7.18791 8.47995 -0.072304 0.030778 0.005567 0.63639 24.35470 11.52114 0.010983 0.020293 -0.026057 5.77860 14.26914 13.81612 0.018380 0.084289 0.036748 0.29085 24.39050 13.03492 0.008460 0.027103 0.030904 6.23079 12.76596 13.86324 -0.060865 0.080745 -0.034327 5.07076 19.15758 18.36385 -0.000234 0.014837 0.028015 -0.00215 21.55538 19.60132 -0.001849 -0.009592 -0.013332 4.76261 20.70537 18.54125 0.034439 -0.038071 -0.003044 0.19063 19.96049 19.95113 0.022279 -0.062248 0.037815 5.94925 19.94798 11.31555 0.000926 0.000569 -0.004200 1.79874 5.41823 14.10520 -0.005325 0.006295 0.003397 5.82317 12.94559 20.34810 0.039997 0.042233 0.014132 0.51996 14.96535 17.77206 0.005860 -0.010185 -0.001750 6.67921 21.23901 11.85132 -0.006532 0.016225 0.004144 0.97433 4.13017 13.66956 0.000882 -0.017026 0.004826 6.36321 14.25312 21.14609 -0.003495 0.019387 -0.041124 -0.27911 14.33870 16.54555 0.003501 -0.005272 0.033514 1.60047 20.56413 16.50266 0.002133 -0.000334 -0.003369 6.08929 4.89604 8.94786 -0.001525 0.019316 -0.011142 1.48302 18.27025 19.66200 -0.028303 0.013866 0.017786 4.80629 10.31405 18.38812 -0.003475 0.002400 -0.004353 0.30775 20.78260 17.33589 0.031719 0.030124 0.007520 7.51245 4.62526 8.38345 0.018034 0.001237 -0.006538 0.32703 18.07148 20.65668 0.054126 0.057816 -0.027212 6.27647 9.80826 18.44826 0.003021 0.003442 0.000808 6.66293 23.33924 13.69354 -0.014616 0.031296 -0.014915 0.31254 2.24318 11.41468 0.018064 -0.029707 -0.020812 -0.35397 12.03009 15.21316 0.025829 -0.031756 0.027558 5.13878 23.52450 13.47297 -0.010530 0.010896 0.022817 1.36317 1.26021 12.13500 -0.046274 0.004804 -0.016859 1.10535 12.56921 14.95060 -0.019572 0.023690 0.005340 0.01483 21.20527 11.81192 -0.003834 0.003545 -0.005728 7.72759 4.35217 13.82728 -0.000503 0.003948 -0.003148 -0.47790 13.86827 21.25996 -0.004999 -0.051003 -0.023022 6.50782 14.55932 16.76806 0.018457 0.046355 -0.016201 0.22350 21.10492 13.35449 0.005782 -0.001443 -0.005651 7.36764 4.26204 12.31001 -0.000250 -0.012169 -0.014823 -0.32726 15.31529 20.64995 0.023679 0.081492 -0.029418 6.14674 13.05198 17.00183 -0.027380 -0.071889 -0.017531 1.37187 20.90204 9.02363 0.020315 0.006351 0.005713 5.01992 17.48017 16.74461 0.013007 -0.001266 0.002108 2.47254 19.92086 8.47995 -0.072304 0.030778 0.005567 3.60279 18.08732 17.09517 -0.012892 0.006106 -0.002214 6.83316 1.53619 13.81612 0.018380 0.084289 0.036748 7.28535 0.03301 13.86324 -0.060865 0.080745 -0.034327 6.12531 6.42463 18.36385 -0.000234 0.014837 0.028015 1.05241 8.82243 19.60132 -0.001849 -0.009592 -0.013332 5.81717 7.97242 18.54125 0.034439 -0.038071 -0.003044 1.24519 7.22754 19.95113 0.022279 -0.062248 0.037815 1.57452 2.23240 17.77206 0.005860 -0.010185 -0.001750 0.77545 1.60575 16.54555 0.003501 -0.005272 0.033514 3.75173 23.04701 18.38812 -0.003475 0.002400 -0.004353 5.22192 22.54121 18.44826 0.003021 0.003442 0.000808 -1.40853 24.76304 15.21316 0.025829 -0.031756 0.027558 0.05079 25.30216 14.95060 -0.019572 0.023690 0.005340 7.56237 1.82637 16.76806 0.018457 0.046355 -0.016201 7.20129 0.31902 17.00183 -0.027380 -0.071889 -0.017531 6.07448 4.74722 16.74461 0.013007 -0.001266 0.002108 4.65735 5.35437 17.09517 -0.012892 0.006106 -0.002214 8.85673 7.95689 9.16619 0.013358 0.001433 0.004321 4.69573 9.92959 10.30736 0.006644 0.006811 0.002396 5.79260 6.67119 14.08922 0.000656 0.006023 0.003983 1.90932 18.97237 11.28663 -0.002850 -0.000794 0.005532 5.73724 2.70372 18.89208 -0.000842 -0.017922 -0.014512 7.80218 20.68984 9.16619 0.013358 0.001433 0.004321 -0.85175 17.43780 16.65940 -0.002318 -0.000050 -0.000428 3.64117 22.66255 10.30736 0.006644 0.006811 0.002396 2.72317 15.68072 15.29853 0.008950 0.004988 0.015599 4.73804 19.40415 14.08922 0.000656 0.006023 0.003983 2.96388 6.23942 11.28663 -0.002850 -0.000794 0.005532 4.68268 15.43667 18.89208 -0.000842 -0.017922 -0.014512 1.74873 12.70533 18.99084 -0.003576 0.004167 0.005126 0.20281 4.70485 16.65940 -0.002318 -0.000050 -0.000428 3.77773 2.94776 15.29853 0.008950 0.004988 0.015599 2.80329 -0.02763 18.99084 -0.003576 0.004167 0.005126 1.58561 9.70023 10.30471 0.003268 0.007067 0.011541 7.66852 10.38891 11.13175 0.015805 0.000397 0.009382 3.06901 6.00516 15.57132 -0.003900 0.000352 0.006877 4.70388 19.69175 9.69604 0.006126 -0.007341 0.000761 2.80312 3.61000 18.32096 -0.000123 0.005560 0.010881 0.53105 22.43318 10.30471 0.003268 0.007067 0.011541 5.92607 16.11003 15.46827 0.004893 0.005564 0.003084 6.61396 23.12186 11.13175 0.015805 0.000397 0.009382 -0.25555 14.91766 14.53789 0.017916 0.013393 -0.013405 2.01446 18.73812 15.57132 -0.003900 0.000352 0.006877 5.75843 6.95880 9.69604 0.006126 -0.007341 0.000761 1.74856 16.34295 18.32096 -0.000123 0.005560 0.010881 4.37295 11.69953 20.03807 0.012672 0.020005 0.004520 6.98063 3.37707 15.46827 0.004893 0.005564 0.003084 0.79901 2.18470 14.53789 0.017916 0.013393 -0.013405 3.31840 24.43249 20.03807 0.012672 0.020005 0.004520 ----------------------------------------------------------------------------------- total drift: -0.063942 -0.203322 -0.185060 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1656201079 eV energy without entropy= -1371.1656201079 energy(sigma->0) = -1371.16562011 d Force = 0.9017357E-02[-0.154E-03, 0.182E-01] d Energy = 0.8766591E-02 0.251E-03 d Force = 0.1878112E+01[ 0.196E+01, 0.180E+01] d Ewald = 0.1878076E+01 0.356E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3069354E-02 (-0.1074687E+00) number of electron 1119.9999972 magnetization augmentation part 70.0701985 magnetization free energy = -0.135032172621E+04 energy without entropy= -0.135032172621E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2214744E-02 (-0.2484790E-02) number of electron 1119.9999972 magnetization augmentation part 70.0688566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8830 0.8830 free energy = -0.135032394095E+04 energy without entropy= -0.135032394095E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1508926E-03 (-0.5494698E-04) number of electron 1119.9999972 magnetization augmentation part 70.0694803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4951 1.0401 1.9501 free energy = -0.135032379006E+04 energy without entropy= -0.135032379006E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.4719765E-04 (-0.5007733E-04) number of electron 1119.9999972 magnetization augmentation part 70.0694803 magnetization free energy = -0.135032374286E+04 energy without entropy= -0.135032374286E+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 -43.4125 2 -42.7715 3 -43.4125 4 -42.8396 5 -42.9356 6 -42.8898 7 -42.8494 8 -42.7715 9 -42.6101 10 -42.8396 11 -42.9356 12 -42.9595 13 -42.8898 14 -42.8494 15 -42.6101 16 -42.9595 17 -98.1043 18 -98.9135 19 -98.7258 20 -98.0269 21 -98.1043 22 -98.5981 23 -98.8721 24 -98.9135 25 -98.7258 26 -98.0269 27 -98.8087 28 -98.5981 29 -98.8721 30 -98.6598 31 -98.8087 32 -98.6598 33 -77.7258 34 -77.9042 35 -77.9259 36 -77.2437 37 -78.7950 38 -77.7258 39 -78.1638 40 -78.5453 41 -78.4099 42 -78.3818 43 -77.6031 44 -78.4296 45 -78.4109 46 -77.3021 47 -78.5813 48 -78.0313 49 -77.8630 50 -77.9042 51 -78.3008 52 -78.4510 53 -77.9259 54 -78.2843 55 -78.6285 56 -78.4576 57 -78.3243 58 -77.7574 59 -77.2437 60 -77.9128 61 -78.1886 62 -78.9107 63 -78.7044 64 -78.8224 65 -78.7986 66 -78.6109 67 -78.4327 68 -77.8969 69 -78.7950 70 -79.2272 71 -79.4137 72 -78.6423 73 -78.7239 74 -78.9500 75 -77.8077 76 -78.1638 77 -78.5453 78 -78.2283 79 -78.4099 80 -78.3818 81 -77.6031 82 -78.3432 83 -78.4296 84 -78.4109 85 -77.3021 86 -78.3590 87 -78.5813 88 -78.0313 89 -77.8630 90 -78.4661 91 -78.3008 92 -78.4510 93 -78.3421 94 -78.2843 95 -78.6285 96 -78.3805 97 -78.4576 98 -78.3243 99 -77.7574 100 -78.2989 101 -77.9128 102 -78.1886 103 -77.9760 104 -78.9107 105 -78.8982 106 -78.4287 107 -78.4791 108 -78.7044 109 -78.8224 110 -78.7986 111 -78.6237 112 -78.6109 113 -78.4327 114 -77.8969 115 -78.7529 116 -79.2272 117 -79.4137 118 -79.4144 119 -78.6423 120 -78.7239 121 -78.9500 122 -78.6709 123 -77.8077 124 -78.6323 125 -78.2283 126 -78.3432 127 -78.3590 128 -78.4661 129 -78.3421 130 -78.3805 131 -78.2989 132 -77.9760 133 -78.8982 134 -78.4287 135 -78.4791 136 -78.6237 137 -78.7529 138 -79.4144 139 -78.6709 140 -78.6323 141 -42.5536 142 -42.0647 143 -42.1352 144 -42.5305 145 -42.0175 146 -42.1144 147 -41.3890 148 -41.7508 149 -42.2262 150 -42.8955 151 -41.9275 152 -41.9498 153 -41.6324 154 -42.3215 155 -41.7759 156 -41.1366 157 -42.5536 158 -42.7967 159 -42.7863 160 -42.0647 161 -42.5198 162 -42.8450 163 -41.7056 164 -42.1803 165 -43.0496 166 -42.1624 167 -42.1411 168 -41.6512 169 -41.4919 170 -41.7952 171 -42.1352 172 -42.5925 173 -42.5305 174 -42.4652 175 -41.4890 176 -42.5940 177 -42.0919 178 -40.8381 179 -42.0175 180 -42.1144 181 -41.3890 182 -41.7170 183 -41.7508 184 -42.2262 185 -42.8955 186 -42.0965 187 -41.9275 188 -41.9498 189 -41.6324 190 -41.8633 191 -42.3215 192 -41.7759 193 -41.1366 194 -42.1709 195 -42.7967 196 -42.7863 197 -43.0625 198 -42.5198 199 -42.8450 200 -42.8588 201 -41.7056 202 -42.1803 203 -43.0496 204 -42.2012 205 -42.1624 206 -42.1411 207 -41.6512 208 -42.0492 209 -41.4919 210 -42.1971 211 -41.7952 212 -42.2002 213 -42.5925 214 -42.4652 215 -41.4890 216 -42.5940 217 -42.0919 218 -40.8381 219 -41.7170 220 -42.0965 221 -41.8633 222 -42.1709 223 -43.0625 224 -42.8588 225 -42.2012 226 -42.0492 227 -42.1971 228 -42.2002 229 -39.3381 230 -38.5525 231 -38.8280 232 -38.6857 233 -38.7794 234 -39.3381 235 -39.0587 236 -38.5525 237 -38.8129 238 -38.8280 239 -38.6857 240 -38.7794 241 -38.8176 242 -39.0587 243 -38.8129 244 -38.8176 245 -96.6003 246 -96.3829 247 -97.0644 248 -96.8481 249 -96.6501 250 -96.6003 251 -97.4147 252 -96.3829 253 -96.9808 254 -97.0644 255 -96.8481 256 -96.6501 257 -96.1882 258 -97.4147 259 -96.9808 260 -96.1882 E-fermi : -3.4216 XC(G=0): -4.1987 alpha+bet : -3.4415 Fermi energy: -3.4215880320 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0403 2.00000 2 -32.0403 2.00000 3 -31.7754 2.00000 4 -31.7754 2.00000 5 -31.5576 2.00000 6 -31.5576 2.00000 7 -31.5474 2.00000 8 -31.5474 2.00000 9 -31.5457 2.00000 10 -31.5457 2.00000 11 -31.5046 2.00000 12 -31.5046 2.00000 13 -31.4114 2.00000 14 -31.4114 2.00000 15 -31.2775 2.00000 16 -31.2775 2.00000 17 -27.3231 2.00000 18 -27.3231 2.00000 19 -27.2933 2.00000 20 -27.2933 2.00000 21 -27.1787 2.00000 22 -27.1787 2.00000 23 -27.0617 2.00000 24 -27.0617 2.00000 25 -27.0491 2.00000 26 -27.0491 2.00000 27 -26.9332 2.00000 28 -26.9332 2.00000 29 -26.4344 2.00000 30 -26.4344 2.00000 31 -26.3946 2.00000 32 -26.3946 2.00000 33 -24.0977 2.00000 34 -24.0977 2.00000 35 -24.0135 2.00000 36 -24.0135 2.00000 37 -23.9417 2.00000 38 -23.9417 2.00000 39 -23.6381 2.00000 40 -23.6371 2.00000 41 -23.5625 2.00000 42 -23.5623 2.00000 43 -23.5537 2.00000 44 -23.5528 2.00000 45 -23.5416 2.00000 46 -23.5384 2.00000 47 -23.5172 2.00000 48 -23.5156 2.00000 49 -23.4362 2.00000 50 -23.4360 2.00000 51 -23.4239 2.00000 52 -23.4236 2.00000 53 -23.4022 2.00000 54 -23.4009 2.00000 55 -23.3893 2.00000 56 -23.3892 2.00000 57 -23.3656 2.00000 58 -23.3654 2.00000 59 -23.3220 2.00000 60 -23.3218 2.00000 61 -23.3164 2.00000 62 -23.3162 2.00000 63 -23.2336 2.00000 64 -23.2332 2.00000 65 -23.2270 2.00000 66 -23.2269 2.00000 67 -23.2138 2.00000 68 -23.2138 2.00000 69 -23.1498 2.00000 70 -23.1496 2.00000 71 -23.1157 2.00000 72 -23.1156 2.00000 73 -23.0884 2.00000 74 -23.0883 2.00000 75 -23.0797 2.00000 76 -23.0794 2.00000 77 -23.0599 2.00000 78 -23.0589 2.00000 79 -23.0233 2.00000 80 -23.0231 2.00000 81 -23.0193 2.00000 82 -23.0191 2.00000 83 -22.9658 2.00000 84 -22.9657 2.00000 85 -22.9489 2.00000 86 -22.9488 2.00000 87 -22.9251 2.00000 88 -22.9249 2.00000 89 -22.9140 2.00000 90 -22.9139 2.00000 91 -22.8791 2.00000 92 -22.8785 2.00000 93 -22.8545 2.00000 94 -22.8545 2.00000 95 -22.8502 2.00000 96 -22.8497 2.00000 97 -22.8172 2.00000 98 -22.8172 2.00000 99 -22.7756 2.00000 100 -22.7755 2.00000 101 -22.7600 2.00000 102 -22.7600 2.00000 103 -22.7342 2.00000 104 -22.7341 2.00000 105 -22.7152 2.00000 106 -22.7151 2.00000 107 -22.6504 2.00000 108 -22.6504 2.00000 109 -22.4846 2.00000 110 -22.4846 2.00000 111 -22.4705 2.00000 112 -22.4702 2.00000 113 -22.3455 2.00000 114 -22.3455 2.00000 115 -22.3034 2.00000 116 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0.025440 0.010205 6.45872 17.35731 8.38297 0.018155 0.001687 -0.006018 1.38184 5.33950 20.65744 0.050592 0.050920 -0.026667 8.66736 0.26939 10.50481 -0.066218 0.070434 0.003129 7.71661 10.60974 13.69162 -0.013436 0.027951 -0.016653 -0.74338 14.97506 11.41218 0.005662 -0.022636 -0.014605 7.12898 0.31442 10.84347 0.070006 0.036074 -0.042896 6.19168 10.79181 13.47357 -0.015530 0.009387 0.015777 0.30527 13.99178 12.13508 -0.045208 0.002390 -0.006731 1.06947 8.47242 11.81179 -0.003077 0.005501 -0.005535 6.67346 17.08554 13.82743 -0.001171 0.002954 -0.002095 0.57610 1.13506 21.25945 -0.012405 -0.066819 -0.002221 1.27858 8.37215 13.35435 0.007667 0.001960 -0.002370 6.31393 16.99480 12.30989 0.004670 -0.005929 -0.007512 0.72796 2.58138 20.65053 0.025424 0.078325 -0.033192 2.42480 8.16987 9.02421 0.024709 0.003779 0.004607 3.52426 7.18744 8.47872 -0.077322 0.033940 0.007281 0.63698 24.35450 11.52189 0.008801 0.016184 -0.031446 5.77976 14.27011 13.81438 0.012323 0.042791 0.017391 0.29079 24.39115 13.03539 0.004895 0.021367 0.035868 6.22829 12.76566 13.86596 -0.036807 0.056413 -0.016494 5.07057 19.15728 18.36522 -0.000497 0.017651 0.027435 -0.00156 21.55415 19.60030 -0.000211 0.004588 -0.014424 4.76239 20.70538 18.54005 0.027908 -0.030891 -0.006059 0.19103 19.95979 19.95160 0.000380 -0.046531 0.031367 5.94941 19.94806 11.31505 -0.002690 -0.002041 -0.008193 1.79879 5.41877 14.10530 0.000665 0.007927 0.009119 5.82393 12.94657 20.34944 0.046183 0.048562 0.012211 0.52067 14.96460 17.77192 0.004062 -0.010674 -0.003909 6.67935 21.23911 11.85120 -0.007473 0.009806 0.004824 0.97468 4.13059 13.66902 0.003587 -0.005187 0.003084 6.36306 14.25649 21.14437 -0.004620 0.022539 -0.037268 -0.27892 14.33946 16.54503 0.001870 -0.004519 0.023982 1.59960 20.56373 16.50187 0.001802 0.001826 -0.000504 6.08968 4.89566 8.94664 0.005475 0.011101 -0.015323 1.48253 18.27110 19.66183 -0.020409 0.002562 0.006176 4.80628 10.31342 18.38729 -0.009782 0.008203 -0.000231 0.30863 20.78354 17.33708 0.023338 0.025440 0.010205 7.51328 4.62435 8.38297 0.018155 0.001687 -0.006018 0.32728 18.07246 20.65744 0.050592 0.050920 -0.026667 6.27676 9.80866 18.44806 -0.000130 0.002184 -0.000600 6.66205 23.34269 13.69162 -0.013436 0.027951 -0.016653 0.31118 2.24211 11.41218 0.005662 -0.022636 -0.014605 -0.35493 12.02846 15.21687 0.015950 -0.027951 0.029963 5.13712 23.52477 13.47357 -0.015530 0.009387 0.015777 1.35983 1.25883 12.13508 -0.045208 0.002390 -0.006731 1.10341 12.56979 14.95174 -0.029344 0.013050 0.005317 0.01491 21.20538 11.81179 -0.003077 0.005501 -0.005535 7.72801 4.35259 13.82743 -0.001171 0.002954 -0.002095 -0.47846 13.86801 21.25945 -0.012405 -0.066819 -0.002221 6.50840 14.56042 16.76792 0.017137 0.045618 -0.018716 0.22403 21.10511 13.35435 0.007667 0.001960 -0.002370 7.36849 4.26185 12.30989 0.004670 -0.005929 -0.007512 -0.32660 15.31433 20.65053 0.025424 0.078325 -0.033192 6.14688 13.05226 17.00004 -0.016936 -0.051221 -0.006622 1.37024 20.90282 9.02421 0.024709 0.003779 0.004607 5.01990 17.48021 16.74513 0.014896 -0.001816 -0.000638 2.46970 19.92039 8.47872 -0.077322 0.033940 0.007281 3.60298 18.08774 17.09603 -0.012706 0.004717 -0.002976 6.83432 1.53716 13.81438 0.012323 0.042791 0.017391 7.28285 0.03271 13.86596 -0.036807 0.056413 -0.016494 6.12513 6.42433 18.36522 -0.000497 0.017651 0.027435 1.05300 8.82119 19.60030 -0.000211 0.004588 -0.014424 5.81695 7.97243 18.54005 0.027908 -0.030891 -0.006059 1.24559 7.22683 19.95160 0.000380 -0.046531 0.031367 1.57523 2.23164 17.77192 0.004062 -0.010674 -0.003909 0.77564 1.60651 16.54503 0.001870 -0.004519 0.023982 3.75172 23.04638 18.38729 -0.009782 0.008203 -0.000231 5.22221 22.54162 18.44806 -0.000130 0.002184 -0.000600 -1.40949 24.76141 15.21687 0.015950 -0.027951 0.029963 0.04886 25.30274 14.95174 -0.029344 0.013050 0.005317 7.56296 1.82746 16.76792 0.017137 0.045618 -0.018716 7.20144 0.31931 17.00004 -0.016936 -0.051221 -0.006622 6.07446 4.74726 16.74513 0.014896 -0.001816 -0.000638 4.65754 5.35479 17.09603 -0.012706 0.004717 -0.002976 8.85784 7.95667 9.16647 0.013319 -0.001474 0.004295 4.69672 9.92941 10.30725 0.006944 0.004855 0.002536 5.79245 6.67135 14.08919 0.001060 0.005483 0.004098 1.90911 18.97170 11.28622 -0.003197 0.000001 0.007066 5.73761 2.70341 18.89115 -0.003021 -0.019285 -0.012719 7.80329 20.68962 9.16647 0.013319 -0.001474 0.004295 -0.85136 17.43748 16.65905 -0.001347 0.000573 0.000735 3.64216 22.66237 10.30725 0.006944 0.004855 0.002536 2.72447 15.68110 15.29911 0.010768 0.005043 0.014433 4.73789 19.40431 14.08919 0.001060 0.005483 0.004098 2.96367 6.23874 11.28622 -0.003197 0.000001 0.007066 4.68305 15.43636 18.89115 -0.003021 -0.019285 -0.012719 1.74928 12.70563 18.99094 -0.004252 0.002692 0.004052 0.20320 4.70453 16.65905 -0.001347 0.000573 0.000735 3.77903 2.94814 15.29911 0.010768 0.005043 0.014433 2.80384 -0.02732 18.99094 -0.004252 0.002692 0.004052 1.58594 9.70108 10.30509 0.003431 0.006639 0.011455 7.66914 10.38979 11.13229 0.015091 -0.003684 0.009122 3.06880 6.00498 15.57202 -0.002780 0.000742 0.006620 4.70388 19.69115 9.69563 0.006139 -0.006872 0.001235 2.80344 3.60928 18.32183 -0.002072 0.006190 0.009788 0.53138 22.43404 10.30509 0.003431 0.006639 0.011455 5.92703 16.11168 15.46843 0.002842 0.001142 0.002369 6.61458 23.12274 11.13229 0.015091 -0.003684 0.009122 -0.25408 14.91854 14.53787 0.015679 0.012536 -0.014988 2.01424 18.73794 15.57202 -0.002780 0.000742 0.006620 5.75844 6.95820 9.69563 0.006139 -0.006872 0.001235 1.74888 16.34224 18.32183 -0.002072 0.006190 0.009788 4.37309 11.70089 20.03868 0.015056 0.018747 0.004023 6.98159 3.37872 15.46843 0.002842 0.001142 0.002369 0.80048 2.18559 14.53787 0.015679 0.012536 -0.014988 3.31853 24.43384 20.03868 0.015056 0.018747 0.004023 ----------------------------------------------------------------------------------- total drift: -0.033476 -0.126615 -0.186087 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1713468322 eV energy without entropy= -1371.1713468322 energy(sigma->0) = -1371.17134683 d Force = 0.5486172E-02[ 0.431E-02, 0.666E-02] d Energy = 0.5726724E-02-0.241E-03 d Force =-0.6623545E+01[-0.662E+01,-0.663E+01] d Ewald =-0.6623543E+01-0.188E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005727 1 .order -0.005486 -0.006664 -0.004308 (g-gl).g = 0.432E-01 g.g = 0.431E-01 gl.gl = 0.345E-01 g(Force) = 0.431E-01 g(Stress)= 0.000E+00 ortho = 0.255E-03 gamma = 1.25189 trial = 0.15342 opt step = 0.43395 (harmonic = 0.43395) maximal distance =0.01050213 next E = -1371.175045 (d E = -0.00942) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2426010E-02 (-0.3592414E+00) number of electron 1119.9999982 magnetization augmentation part 70.0800776 magnetization free energy = -0.135032136405E+04 energy without entropy= -0.135032136405E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7608251E-02 (-0.8541401E-02) number of electron 1119.9999982 magnetization augmentation part 70.0773854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9114 0.9114 free energy = -0.135032897230E+04 energy without entropy= -0.135032897230E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4706830E-03 (-0.1865827E-03) number of electron 1119.9999982 magnetization augmentation part 70.0784181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 1.0250 2.0047 free energy = -0.135032850161E+04 energy without entropy= -0.135032850161E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1166930E-03 (-0.1763811E-03) number of electron 1119.9999982 magnetization augmentation part 70.0802253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 2.1982 0.9277 0.9277 free energy = -0.135032838492E+04 energy without entropy= -0.135032838492E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1570562E-04 (-0.3290049E-04) number of electron 1119.9999982 magnetization augmentation part 70.0802253 magnetization free energy = -0.135032836922E+04 energy without entropy= -0.135032836922E+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 -43.4121 2 -42.7743 3 -43.4121 4 -42.8447 5 -42.9418 6 -42.8875 7 -42.8570 8 -42.7743 9 -42.6141 10 -42.8447 11 -42.9418 12 -42.9620 13 -42.8875 14 -42.8570 15 -42.6141 16 -42.9620 17 -98.1038 18 -98.9147 19 -98.7165 20 -98.0307 21 -98.1038 22 -98.6004 23 -98.8704 24 -98.9147 25 -98.7165 26 -98.0307 27 -98.8095 28 -98.6004 29 -98.8704 30 -98.6587 31 -98.8095 32 -98.6587 33 -77.7157 34 -77.9170 35 -77.9165 36 -77.2516 37 -78.8001 38 -77.7157 39 -78.1650 40 -78.5450 41 -78.4182 42 -78.3803 43 -77.6090 44 -78.4251 45 -78.3987 46 -77.3045 47 -78.5860 48 -78.0206 49 -77.8628 50 -77.9170 51 -78.3025 52 -78.4530 53 -77.9165 54 -78.2926 55 -78.6364 56 -78.4568 57 -78.3195 58 -77.7597 59 -77.2516 60 -77.9165 61 -78.1819 62 -78.9156 63 -78.7080 64 -78.8231 65 -78.7974 66 -78.6149 67 -78.4331 68 -77.9134 69 -78.8001 70 -79.2276 71 -79.4135 72 -78.6467 73 -78.7262 74 -78.9591 75 -77.8128 76 -78.1650 77 -78.5450 78 -78.2300 79 -78.4182 80 -78.3803 81 -77.6090 82 -78.3457 83 -78.4251 84 -78.3987 85 -77.3045 86 -78.3599 87 -78.5860 88 -78.0206 89 -77.8628 90 -78.4667 91 -78.3025 92 -78.4530 93 -78.3441 94 -78.2926 95 -78.6364 96 -78.3853 97 -78.4568 98 -78.3195 99 -77.7597 100 -78.2999 101 -77.9165 102 -78.1819 103 -77.9670 104 -78.9156 105 -78.9045 106 -78.4282 107 -78.4725 108 -78.7080 109 -78.8231 110 -78.7974 111 -78.6248 112 -78.6149 113 -78.4331 114 -77.9134 115 -78.7570 116 -79.2276 117 -79.4135 118 -79.4161 119 -78.6467 120 -78.7262 121 -78.9591 122 -78.6663 123 -77.8128 124 -78.6322 125 -78.2300 126 -78.3457 127 -78.3599 128 -78.4667 129 -78.3441 130 -78.3853 131 -78.2999 132 -77.9670 133 -78.9045 134 -78.4282 135 -78.4725 136 -78.6248 137 -78.7570 138 -79.4161 139 -78.6663 140 -78.6322 141 -42.5729 142 -42.0791 143 -42.1408 144 -42.5408 145 -42.0225 146 -42.1205 147 -41.3826 148 -41.7512 149 -42.2202 150 -42.8929 151 -41.9267 152 -41.9444 153 -41.6518 154 -42.3310 155 -41.7733 156 -41.1538 157 -42.5729 158 -42.7968 159 -42.7913 160 -42.0791 161 -42.5238 162 -42.8521 163 -41.7107 164 -42.1819 165 -43.0647 166 -42.1699 167 -42.1422 168 -41.6630 169 -41.4924 170 -41.7990 171 -42.1408 172 -42.5798 173 -42.5408 174 -42.4865 175 -41.4894 176 -42.5949 177 -42.0958 178 -40.8177 179 -42.0225 180 -42.1205 181 -41.3826 182 -41.7174 183 -41.7512 184 -42.2202 185 -42.8929 186 -42.1025 187 -41.9267 188 -41.9444 189 -41.6518 190 -41.8755 191 -42.3310 192 -41.7733 193 -41.1538 194 -42.1714 195 -42.7968 196 -42.7913 197 -43.0670 198 -42.5238 199 -42.8521 200 -42.8565 201 -41.7107 202 -42.1819 203 -43.0647 204 -42.2016 205 -42.1699 206 -42.1422 207 -41.6630 208 -42.0334 209 -41.4924 210 -42.1985 211 -41.7990 212 -42.2013 213 -42.5798 214 -42.4865 215 -41.4894 216 -42.5949 217 -42.0958 218 -40.8177 219 -41.7174 220 -42.1025 221 -41.8755 222 -42.1714 223 -43.0670 224 -42.8565 225 -42.2016 226 -42.0334 227 -42.1985 228 -42.2013 229 -39.3401 230 -38.5581 231 -38.8305 232 -38.6862 233 -38.7747 234 -39.3401 235 -39.0605 236 -38.5581 237 -38.8134 238 -38.8305 239 -38.6862 240 -38.7747 241 -38.8162 242 -39.0605 243 -38.8134 244 -38.8162 245 -96.6031 246 -96.3850 247 -97.0680 248 -96.8478 249 -96.6506 250 -96.6031 251 -97.4176 252 -96.3850 253 -96.9824 254 -97.0680 255 -96.8478 256 -96.6506 257 -96.1847 258 -97.4176 259 -96.9824 260 -96.1847 E-fermi : -3.4220 XC(G=0): -4.1996 alpha+bet : -3.4415 Fermi energy: -3.4220184032 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0422 2.00000 2 -32.0422 2.00000 3 -31.7772 2.00000 4 -31.7772 2.00000 5 -31.5600 2.00000 6 -31.5600 2.00000 7 -31.5472 2.00000 8 -31.5472 2.00000 9 -31.5449 2.00000 10 -31.5449 2.00000 11 -31.5003 2.00000 12 -31.5003 2.00000 13 -31.4119 2.00000 14 -31.4119 2.00000 15 -31.2831 2.00000 16 -31.2831 2.00000 17 -27.3295 2.00000 18 -27.3295 2.00000 19 -27.3123 2.00000 20 -27.3123 2.00000 21 -27.1841 2.00000 22 -27.1841 2.00000 23 -27.0673 2.00000 24 -27.0673 2.00000 25 -27.0618 2.00000 26 -27.0618 2.00000 27 -26.9455 2.00000 28 -26.9455 2.00000 29 -26.4384 2.00000 30 -26.4384 2.00000 31 -26.3868 2.00000 32 -26.3868 2.00000 33 -24.0986 2.00000 34 -24.0986 2.00000 35 -24.0174 2.00000 36 -24.0174 2.00000 37 -23.9456 2.00000 38 -23.9456 2.00000 39 -23.6494 2.00000 40 -23.6486 2.00000 41 -23.5662 2.00000 42 -23.5661 2.00000 43 -23.5574 2.00000 44 -23.5564 2.00000 45 -23.5459 2.00000 46 -23.5425 2.00000 47 -23.5236 2.00000 48 -23.5217 2.00000 49 -23.4334 2.00000 50 -23.4333 2.00000 51 -23.4288 2.00000 52 -23.4279 2.00000 53 -23.4094 2.00000 54 -23.4082 2.00000 55 -23.3922 2.00000 56 -23.3921 2.00000 57 -23.3672 2.00000 58 -23.3671 2.00000 59 -23.3260 2.00000 60 -23.3258 2.00000 61 -23.3140 2.00000 62 -23.3137 2.00000 63 -23.2391 2.00000 64 -23.2386 2.00000 65 -23.2289 2.00000 66 -23.2289 2.00000 67 -23.2114 2.00000 68 -23.2114 2.00000 69 -23.1528 2.00000 70 -23.1527 2.00000 71 -23.1201 2.00000 72 -23.1200 2.00000 73 -23.0992 2.00000 74 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0.040347 -0.026019 8.66895 0.27101 10.50384 -0.016674 0.029142 0.001426 7.71499 10.61606 13.68811 -0.012231 0.022927 -0.020661 -0.74585 14.97310 11.40762 -0.016854 -0.010802 -0.004839 7.13105 0.31259 10.84205 0.056452 0.019613 -0.035855 6.18865 10.79230 13.47468 -0.024187 0.007836 0.002809 0.29917 13.98926 12.13525 -0.044849 -0.003226 0.011618 1.06962 8.47263 11.81155 -0.001282 0.009773 -0.005390 6.67424 17.08630 13.82770 -0.001457 0.001534 -0.000228 0.57508 1.13459 21.25853 -0.024915 -0.094516 0.033022 1.27954 8.37251 13.35410 0.011627 0.008642 0.003087 6.31548 16.99445 12.30966 0.015669 0.006341 0.005700 0.72916 2.57963 20.65159 0.029109 0.072908 -0.040256 2.42183 8.17130 9.02527 0.032067 -0.003604 0.002679 3.51908 7.18657 8.47646 -0.088672 0.039046 0.011293 0.63806 24.35413 11.52325 0.004807 0.009667 -0.040260 5.78189 14.27188 13.81121 0.000768 -0.033505 -0.016593 0.29069 24.39233 13.03625 -0.000965 0.012623 0.044373 6.22371 12.76512 13.87094 0.006712 0.012080 0.017590 5.07022 19.15674 18.36771 -0.001151 0.022471 0.026412 -0.00049 21.55189 19.59845 0.003131 0.030074 -0.016228 4.76198 20.70540 18.53784 0.015916 -0.017306 -0.011800 0.19175 19.95851 19.95247 -0.040458 -0.016345 0.019721 5.94970 19.94822 11.31414 -0.008877 -0.007007 -0.016066 1.79888 5.41974 14.10549 0.011204 0.010818 0.018132 5.82533 12.94837 20.35188 0.057184 0.058993 0.008089 0.52197 14.96322 17.77167 0.001903 -0.011133 -0.008424 6.67962 21.23929 11.85098 -0.008617 -0.001004 0.005467 0.97534 4.13136 13.66804 0.008959 0.016424 -0.000389 6.36280 14.26264 21.14124 -0.004800 0.026826 -0.034168 -0.27857 14.34085 16.54407 -0.000283 -0.003136 0.007088 1.59803 20.56299 16.50042 0.001286 0.006736 0.005106 6.09039 4.89495 8.94441 0.018593 -0.003363 -0.023590 1.48163 18.27266 19.66152 -0.006187 -0.016313 -0.013479 4.80625 10.31228 18.38577 -0.021115 0.019594 0.007421 0.31022 20.78527 17.33924 0.008800 0.017383 0.015206 7.51479 4.62270 8.38210 0.019459 0.001237 -0.006020 0.32774 18.07425 20.65883 0.045227 0.040347 -0.026019 6.27730 9.80941 18.44769 -0.005738 0.000140 -0.003910 6.66043 23.34901 13.68811 -0.012231 0.022927 -0.020661 0.30871 2.24015 11.40762 -0.016854 -0.010802 -0.004839 -0.35670 12.02548 15.22366 -0.001448 -0.021374 0.035103 5.13410 23.52525 13.47468 -0.024187 0.007836 0.002809 1.35373 1.25630 12.13525 -0.044849 -0.003226 0.011618 1.09988 12.57086 14.95381 -0.046435 -0.003623 0.006089 0.01507 21.20558 11.81155 -0.001282 0.009773 -0.005390 7.72880 4.35335 13.82770 -0.001457 0.001534 -0.000228 -0.47948 13.86755 21.25853 -0.024915 -0.094516 0.033022 6.50948 14.56242 16.76766 0.014985 0.045033 -0.023857 0.22498 21.10546 13.35410 0.011627 0.008642 0.003087 7.37004 4.26150 12.30966 0.015669 0.006341 0.005700 -0.32540 15.31259 20.65159 0.029109 0.072908 -0.040256 6.14715 13.05278 16.99677 0.001631 -0.013280 0.012342 1.36727 20.90426 9.02527 0.032067 -0.003604 0.002679 5.01986 17.48029 16.74606 0.017477 -0.002488 -0.003805 2.46452 19.91953 8.47646 -0.088672 0.039046 0.011293 3.60333 18.08851 17.09759 -0.011402 0.001754 -0.003544 6.83645 1.53892 13.81121 0.000768 -0.033505 -0.016593 7.27827 0.03217 13.87094 0.006712 0.012080 0.017590 6.12478 6.42379 18.36771 -0.001151 0.022471 0.026412 1.05407 8.81893 19.59845 0.003131 0.030074 -0.016228 5.81654 7.97245 18.53784 0.015916 -0.017306 -0.011800 1.24631 7.22555 19.95247 -0.040458 -0.016345 0.019721 1.57653 2.23026 17.77167 0.001903 -0.011133 -0.008424 0.77599 1.60789 16.54407 -0.000283 -0.003136 0.007088 3.75169 23.04523 18.38577 -0.021115 0.019594 0.007421 5.22274 22.54236 18.44769 -0.005738 0.000140 -0.003910 -1.41126 24.75843 15.22366 -0.001448 -0.021374 0.035103 0.04532 25.30381 14.95381 -0.046435 -0.003623 0.006089 7.56403 1.82947 16.76766 0.014985 0.045033 -0.023857 7.20171 0.31982 16.99677 0.001631 -0.013280 0.012342 6.07441 4.74733 16.74606 0.017477 -0.002488 -0.003805 4.65789 5.35556 17.09759 -0.011402 0.001754 -0.003544 8.85987 7.95626 9.16698 0.012880 -0.004337 0.003148 4.69852 9.92908 10.30704 0.007000 0.003481 0.000853 5.79217 6.67165 14.08914 0.002425 0.004843 0.005037 1.90873 18.97045 11.28546 -0.001654 -0.001381 0.007237 5.73829 2.70284 18.88945 -0.003445 -0.021017 -0.011934 7.80532 20.68922 9.16698 0.012880 -0.004337 0.003148 -0.85065 17.43689 16.65842 -0.002885 0.002962 0.004683 3.64397 22.66204 10.30704 0.007000 0.003481 0.000853 2.72684 15.68179 15.30018 0.010050 0.002950 0.015927 4.73761 19.40460 14.08914 0.002425 0.004843 0.005037 2.96329 6.23750 11.28546 -0.001654 -0.001381 0.007237 4.68373 15.43580 18.88945 -0.003445 -0.021017 -0.011934 1.75028 12.70620 18.99111 -0.008091 0.001941 0.002501 0.20390 4.70393 16.65842 -0.002885 0.002962 0.004683 3.78140 2.94883 15.30018 0.010050 0.002950 0.015927 2.80483 -0.02676 18.99111 -0.008091 0.001941 0.002501 1.58655 9.70266 10.30581 0.004842 0.007847 0.012060 7.67027 10.39140 11.13327 0.016022 -0.008180 0.010461 3.06840 6.00466 15.57329 -0.000705 0.001895 0.008007 4.70390 19.69005 9.69489 0.006005 -0.007053 0.000854 2.80402 3.60797 18.32342 -0.005272 0.006021 0.010367 0.53199 22.43561 10.30581 0.004842 0.007847 0.012060 5.92879 16.11470 15.46872 0.002492 -0.001043 0.000423 6.61572 23.12435 11.13327 0.016022 -0.008180 0.010461 -0.25140 14.92016 14.53784 0.015363 0.013664 -0.019228 2.01384 18.73761 15.57329 -0.000705 0.001895 0.008007 5.75846 6.95710 9.69489 0.006005 -0.007053 0.000854 1.74946 16.34092 18.32342 -0.005272 0.006021 0.010367 4.37333 11.70337 20.03978 0.020457 0.020878 0.004383 6.98335 3.38174 15.46872 0.002492 -0.001043 0.000423 0.80316 2.18720 14.53784 0.015363 0.013664 -0.019228 3.31877 24.43633 20.03978 0.020457 0.020878 0.004383 ----------------------------------------------------------------------------------- total drift: -0.063054 -0.065393 -0.129367 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1771348089 eV energy without entropy= -1371.1771348089 energy(sigma->0) = -1371.17713481 d Force = 0.5300072E-02[ 0.272E-02, 0.788E-02] d Energy = 0.5787977E-02-0.488E-03 d Force =-0.1208278E+02[-0.121E+02,-0.121E+02] d Ewald =-0.1208277E+02-0.909E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3719657E-01 (-0.1433019E+01) number of electron 1120.0000012 magnetization augmentation part 70.0991230 magnetization free energy = -0.135029118835E+04 energy without entropy= -0.135029118835E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3056336E-01 (-0.3398397E-01) number of electron 1120.0000012 magnetization augmentation part 70.0947300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9111 0.9111 free energy = -0.135032175170E+04 energy without entropy= -0.135032175170E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1918598E-02 (-0.7310416E-03) number of electron 1120.0000012 magnetization augmentation part 70.0959441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5196 1.0251 2.0142 free energy = -0.135031983310E+04 energy without entropy= -0.135031983310E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.5152581E-03 (-0.6850591E-03) number of electron 1120.0000012 magnetization augmentation part 70.0991669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 2.1976 0.9344 0.9344 free energy = -0.135031931785E+04 energy without entropy= -0.135031931785E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.4084448E-04 (-0.1293626E-03) number of electron 1120.0000012 magnetization augmentation part 70.0979839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 2.5476 1.0285 1.0285 0.8106 free energy = -0.135031927700E+04 energy without entropy= -0.135031927700E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1957545E-04 (-0.3796891E-04) number of electron 1120.0000012 magnetization augmentation part 70.0979839 magnetization free energy = -0.135031929658E+04 energy without entropy= -0.135031929658E+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 -43.4118 2 -42.7808 3 -43.4118 4 -42.8558 5 -42.9550 6 -42.8836 7 -42.8733 8 -42.7808 9 -42.6222 10 -42.8558 11 -42.9550 12 -42.9675 13 -42.8836 14 -42.8733 15 -42.6222 16 -42.9675 17 -98.1033 18 -98.9180 19 -98.6976 20 -98.0389 21 -98.1033 22 -98.6058 23 -98.8674 24 -98.9180 25 -98.6976 26 -98.0389 27 -98.8112 28 -98.6058 29 -98.8674 30 -98.6571 31 -98.8112 32 -98.6571 33 -77.6980 34 -77.9417 35 -77.8991 36 -77.2653 37 -78.8098 38 -77.6980 39 -78.1689 40 -78.5456 41 -78.4355 42 -78.3775 43 -77.6208 44 -78.4177 45 -78.3771 46 -77.3067 47 -78.5961 48 -78.0015 49 -77.8623 50 -77.9417 51 -78.3067 52 -78.4579 53 -77.8991 54 -78.3099 55 -78.6525 56 -78.4565 57 -78.3103 58 -77.7644 59 -77.2653 60 -77.9245 61 -78.1705 62 -78.9261 63 -78.7150 64 -78.8260 65 -78.7956 66 -78.6236 67 -78.4344 68 -77.9462 69 -78.8098 70 -79.2293 71 -79.4138 72 -78.6556 73 -78.7320 74 -78.9768 75 -77.8245 76 -78.1689 77 -78.5456 78 -78.2339 79 -78.4355 80 -78.3775 81 -77.6208 82 -78.3506 83 -78.4177 84 -78.3771 85 -77.3067 86 -78.3618 87 -78.5961 88 -78.0015 89 -77.8623 90 -78.4684 91 -78.3067 92 -78.4579 93 -78.3480 94 -78.3099 95 -78.6525 96 -78.3957 97 -78.4565 98 -78.3103 99 -77.7644 100 -78.3027 101 -77.9245 102 -78.1705 103 -77.9508 104 -78.9261 105 -78.9160 106 -78.4272 107 -78.4597 108 -78.7150 109 -78.8260 110 -78.7956 111 -78.6270 112 -78.6236 113 -78.4344 114 -77.9462 115 -78.7648 116 -79.2293 117 -79.4138 118 -79.4189 119 -78.6556 120 -78.7320 121 -78.9768 122 -78.6564 123 -77.8245 124 -78.6339 125 -78.2339 126 -78.3506 127 -78.3618 128 -78.4684 129 -78.3480 130 -78.3957 131 -78.3027 132 -77.9508 133 -78.9160 134 -78.4272 135 -78.4597 136 -78.6270 137 -78.7648 138 -79.4189 139 -78.6564 140 -78.6339 141 -42.6116 142 -42.1079 143 -42.1525 144 -42.5620 145 -42.0335 146 -42.1338 147 -41.3690 148 -41.7527 149 -42.2089 150 -42.8845 151 -41.9259 152 -41.9341 153 -41.6914 154 -42.3512 155 -41.7681 156 -41.1892 157 -42.6116 158 -42.7960 159 -42.8006 160 -42.1079 161 -42.5324 162 -42.8661 163 -41.7221 164 -42.1855 165 -43.0945 166 -42.1858 167 -42.1453 168 -41.6868 169 -41.4947 170 -41.8075 171 -42.1525 172 -42.5542 173 -42.5620 174 -42.5294 175 -41.4904 176 -42.5962 177 -42.1037 178 -40.7782 179 -42.0335 180 -42.1338 181 -41.3690 182 -41.7184 183 -41.7527 184 -42.2089 185 -42.8845 186 -42.1146 187 -41.9259 188 -41.9341 189 -41.6914 190 -41.8998 191 -42.3512 192 -41.7681 193 -41.1892 194 -42.1726 195 -42.7960 196 -42.8006 197 -43.0746 198 -42.5324 199 -42.8661 200 -42.8518 201 -41.7221 202 -42.1855 203 -43.0945 204 -42.2022 205 -42.1858 206 -42.1453 207 -41.6868 208 -42.0021 209 -41.4947 210 -42.2020 211 -41.8075 212 -42.2041 213 -42.5542 214 -42.5294 215 -41.4904 216 -42.5962 217 -42.1037 218 -40.7782 219 -41.7184 220 -42.1146 221 -41.8998 222 -42.1726 223 -43.0746 224 -42.8518 225 -42.2022 226 -42.0021 227 -42.2020 228 -42.2041 229 -39.3450 230 -38.5704 231 -38.8367 232 -38.6884 233 -38.7649 234 -39.3450 235 -39.0650 236 -38.5704 237 -38.8149 238 -38.8367 239 -38.6884 240 -38.7649 241 -38.8128 242 -39.0650 243 -38.8149 244 -38.8128 245 -96.6097 246 -96.3901 247 -97.0760 248 -96.8478 249 -96.6522 250 -96.6097 251 -97.4239 252 -96.3901 253 -96.9861 254 -97.0760 255 -96.8478 256 -96.6522 257 -96.1768 258 -97.4239 259 -96.9861 260 -96.1768 E-fermi : -3.4184 XC(G=0): -4.2009 alpha+bet : -3.4415 Fermi energy: -3.4184329115 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0470 2.00000 2 -32.0470 2.00000 3 -31.7816 2.00000 4 -31.7816 2.00000 5 -31.5659 2.00000 6 -31.5659 2.00000 7 -31.5485 2.00000 8 -31.5485 2.00000 9 -31.5419 2.00000 10 -31.5419 2.00000 11 -31.4912 2.00000 12 -31.4912 2.00000 13 -31.4141 2.00000 14 -31.4141 2.00000 15 -31.2951 2.00000 16 -31.2951 2.00000 17 -27.3514 2.00000 18 -27.3514 2.00000 19 -27.3432 2.00000 20 -27.3432 2.00000 21 -27.1950 2.00000 22 -27.1950 2.00000 23 -27.0877 2.00000 24 -27.0877 2.00000 25 -27.0796 2.00000 26 -27.0796 2.00000 27 -26.9707 2.00000 28 -26.9707 2.00000 29 -26.4472 2.00000 30 -26.4472 2.00000 31 -26.3713 2.00000 32 -26.3713 2.00000 33 -24.1001 2.00000 34 -24.1001 2.00000 35 -24.0250 2.00000 36 -24.0250 2.00000 37 -23.9533 2.00000 38 -23.9533 2.00000 39 -23.6722 2.00000 40 -23.6715 2.00000 41 -23.5740 2.00000 42 -23.5738 2.00000 43 -23.5655 2.00000 44 -23.5644 2.00000 45 -23.5560 2.00000 46 -23.5525 2.00000 47 -23.5352 2.00000 48 -23.5334 2.00000 49 -23.4478 2.00000 50 -23.4478 2.00000 51 -23.4251 2.00000 52 -23.4232 2.00000 53 -23.4201 2.00000 54 -23.4182 2.00000 55 -23.3977 2.00000 56 -23.3971 2.00000 57 -23.3710 2.00000 58 -23.3709 2.00000 59 -23.3346 2.00000 60 -23.3345 2.00000 61 -23.3081 2.00000 62 -23.3079 2.00000 63 -23.2512 2.00000 64 -23.2507 2.00000 65 -23.2325 2.00000 66 -23.2325 2.00000 67 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0.002123 0.025558 6.46325 17.35234 8.38036 0.020274 0.000148 -0.005372 1.38322 5.34488 20.66162 0.034046 0.018908 -0.023954 8.67212 0.27425 10.50189 0.084550 -0.053741 -0.001192 7.71177 10.62870 13.68108 -0.016241 0.015453 -0.025058 -0.75080 14.96918 11.39850 -0.059985 0.012453 0.014709 7.13519 0.30893 10.83922 0.028200 -0.014266 -0.021177 6.18260 10.79327 13.47689 -0.041939 0.004787 -0.022355 0.28696 13.98420 12.13557 -0.045637 -0.013042 0.046940 1.06993 8.47303 11.81107 0.001818 0.018684 -0.004983 6.67581 17.08783 13.82825 -0.002574 -0.000774 0.003058 0.57305 1.13366 21.25667 -0.050637 -0.148875 0.102609 1.28145 8.37321 13.35358 0.019344 0.022456 0.014985 6.31857 16.99375 12.30920 0.037413 0.031509 0.033107 0.73157 2.57614 20.65371 0.036661 0.059660 -0.054278 2.41588 8.17417 9.02739 0.046869 -0.019811 -0.002216 3.50871 7.18485 8.47195 -0.114753 0.050166 0.020424 0.64022 24.35339 11.52599 -0.003424 -0.003274 -0.057202 5.78614 14.27541 13.80486 -0.023524 -0.188462 -0.081583 0.29048 24.39471 13.03797 -0.013391 -0.004580 0.061998 6.21457 12.76404 13.88089 0.092484 -0.075387 0.088809 5.06953 19.15566 18.37271 -0.002713 0.033354 0.024653 0.00166 21.54737 19.59475 0.009531 0.079485 -0.020060 4.76117 20.70544 18.53344 -0.008671 0.009721 -0.023226 0.19319 19.95594 19.95421 -0.120831 0.042719 -0.001852 5.95029 19.94854 11.31231 -0.022292 -0.016575 -0.032427 1.79905 5.42170 14.10588 0.031652 0.016971 0.037109 5.82812 12.95196 20.35676 0.079359 0.080585 0.000105 0.52457 14.96046 17.77117 -0.003154 -0.011631 -0.017068 6.68015 21.23964 11.85055 -0.011415 -0.021441 0.007064 0.97664 4.13291 13.66608 0.019171 0.059574 -0.006651 6.36226 14.27494 21.13498 -0.003112 0.029053 -0.036915 -0.27787 14.34363 16.54217 -0.005704 0.000729 -0.027498 1.59487 20.56153 16.49752 -0.001334 0.017717 0.017410 6.09182 4.89353 8.93994 0.044637 -0.032967 -0.039954 1.47983 18.27576 19.66091 0.020662 -0.053045 -0.051486 4.80620 10.30998 18.38273 -0.045052 0.043382 0.023925 0.31341 20.78873 17.34357 -0.019686 0.002123 0.025558 7.51781 4.61939 8.38036 0.020274 0.000148 -0.005372 0.32866 18.07783 20.66162 0.034046 0.018908 -0.023954 6.27836 9.81090 18.44696 -0.017327 -0.004128 -0.010007 6.65721 23.36165 13.68108 -0.016241 0.015453 -0.025058 0.30376 2.23623 11.39850 -0.059985 0.012453 0.014709 -0.36024 12.01951 15.23724 -0.032746 -0.009983 0.044600 5.12804 23.52623 13.47689 -0.041939 0.004787 -0.022355 1.34152 1.25125 12.13557 -0.045637 -0.013042 0.046940 1.09282 12.57300 14.95796 -0.081075 -0.037400 0.007583 0.01537 21.20599 11.81107 0.001818 0.018684 -0.004983 7.73037 4.35487 13.82825 -0.002574 -0.000774 0.003058 -0.48151 13.86662 21.25667 -0.050637 -0.148875 0.102609 6.51162 14.56643 16.76715 0.010092 0.045532 -0.035044 0.22689 21.10617 13.35358 0.019344 0.022456 0.014985 7.37313 4.26079 12.30920 0.037413 0.031509 0.033107 -0.32299 15.30909 20.65371 0.036661 0.059660 -0.054278 6.14768 13.05381 16.99023 0.037095 0.060064 0.049932 1.36132 20.90713 9.02739 0.046869 -0.019811 -0.002216 5.01977 17.48044 16.74794 0.021322 -0.002761 -0.008453 2.45415 19.91781 8.47195 -0.114753 0.050166 0.020424 3.60404 18.09005 17.10072 -0.006895 -0.004076 -0.003298 6.84070 1.54246 13.80486 -0.023524 -0.188462 -0.081583 7.26913 0.03109 13.88089 0.092484 -0.075387 0.088809 6.12409 6.42270 18.37271 -0.002713 0.033354 0.024653 1.05622 8.81441 19.59475 0.009531 0.079485 -0.020060 5.81573 7.97249 18.53344 -0.008671 0.009721 -0.023226 1.24775 7.22299 19.95421 -0.120831 0.042719 -0.001852 1.57913 2.22750 17.77117 -0.003154 -0.011631 -0.017068 0.77669 1.61067 16.54217 -0.005704 0.000729 -0.027498 3.75164 23.04294 18.38273 -0.045052 0.043382 0.023925 5.22380 22.54385 18.44696 -0.017327 -0.004128 -0.010007 -1.41480 24.75247 15.23724 -0.032746 -0.009983 0.044600 0.03826 25.30595 14.95796 -0.081075 -0.037400 0.007583 7.56618 1.83348 16.76715 0.010092 0.045532 -0.035044 7.20224 0.32086 16.99023 0.037095 0.060064 0.049932 6.07433 4.74748 16.74794 0.021322 -0.002761 -0.008453 4.65860 5.35710 17.10072 -0.006895 -0.004076 -0.003298 8.86393 7.95546 9.16800 0.010976 -0.009625 -0.000124 4.70214 9.92843 10.30664 0.001996 -0.005537 0.000874 5.79161 6.67223 14.08904 0.004378 0.002681 0.004759 1.90796 18.96797 11.28395 0.000382 -0.004656 0.010044 5.73964 2.70171 18.88604 -0.007361 -0.027794 -0.009758 7.80938 20.68841 9.16800 0.010976 -0.009625 -0.000124 -0.84924 17.43571 16.65714 -0.004224 0.004329 0.009427 3.64758 22.66138 10.30664 0.001996 -0.005537 0.000874 2.73160 15.68317 15.30233 0.005106 -0.001304 0.018278 4.73705 19.40519 14.08904 0.004378 0.002681 0.004759 2.96252 6.23502 11.28395 0.000382 -0.004656 0.010044 4.68509 15.43467 18.88604 -0.007361 -0.027794 -0.009758 1.75227 12.70733 18.99146 -0.008865 -0.001405 0.003991 0.20532 4.70275 16.65714 -0.004224 0.004329 0.009427 3.78616 2.95021 15.30233 0.005106 -0.001304 0.018278 2.80683 -0.02563 18.99146 -0.008865 -0.001405 0.003991 1.58776 9.70580 10.30723 0.006866 0.008758 0.012557 7.67254 10.39461 11.13523 0.016241 -0.018324 0.012889 3.06761 6.00400 15.57582 0.002401 0.005296 0.010144 4.70393 19.68785 9.69342 0.005157 -0.006793 0.001392 2.80519 3.60534 18.32661 -0.013114 0.007202 0.010359 0.53321 22.43875 10.30723 0.006866 0.008758 0.012557 5.93230 16.12073 15.46931 0.000786 -0.006097 -0.003090 6.61798 23.12756 11.13523 0.016241 -0.018324 0.012889 -0.24602 14.92339 14.53779 0.013379 0.016482 -0.026767 2.01305 18.73696 15.57582 0.002401 0.005296 0.010144 5.75849 6.95490 9.69342 0.005157 -0.006793 0.001392 1.75063 16.33830 18.32661 -0.013114 0.007202 0.010359 4.37381 11.70834 20.04200 0.029921 0.023533 0.004699 6.98686 3.38778 15.46931 0.000786 -0.006097 -0.003090 0.80853 2.19044 14.53779 0.013379 0.016482 -0.026767 3.31925 24.44130 20.04200 0.029921 0.023533 0.004699 ----------------------------------------------------------------------------------- total drift: 0.005598 0.026921 -0.124792 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1702753924 eV energy without entropy= -1371.1702753924 energy(sigma->0) = -1371.17027539 d Force =-0.7191066E-02[-0.198E-01, 0.545E-02] d Energy =-0.6859417E-02-0.332E-03 d Force =-0.2405480E+02[-0.240E+02,-0.241E+02] d Ewald =-0.2405472E+02-0.749E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7890745E-02 (-0.8807601E+00) number of electron 1119.9999987 magnetization augmentation part 70.0827837 magnetization free energy = -0.135031138626E+04 energy without entropy= -0.135031138626E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1850712E-01 (-0.2063772E-01) number of electron 1119.9999987 magnetization augmentation part 70.0880147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8929 0.8929 free energy = -0.135032989338E+04 energy without entropy= -0.135032989338E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1156179E-02 (-0.4444681E-03) number of electron 1119.9999987 magnetization augmentation part 70.0847437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5257 1.0275 2.0239 free energy = -0.135032873720E+04 energy without entropy= -0.135032873720E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2519384E-03 (-0.4391103E-03) number of electron 1119.9999987 magnetization augmentation part 70.0810224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 2.2052 0.9326 0.9326 free energy = -0.135032848526E+04 energy without entropy= -0.135032848526E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1796245E-04 (-0.8351888E-04) number of electron 1119.9999987 magnetization augmentation part 70.0810224 magnetization free energy = -0.135032846730E+04 energy without entropy= -0.135032846730E+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 -43.4103 2 -42.7771 3 -43.4103 4 -42.8493 5 -42.9452 6 -42.8878 7 -42.8637 8 -42.7771 9 -42.6167 10 -42.8493 11 -42.9452 12 -42.9647 13 -42.8878 14 -42.8637 15 -42.6167 16 -42.9647 17 -98.1055 18 -98.9182 19 -98.7152 20 -98.0319 21 -98.1055 22 -98.6065 23 -98.8742 24 -98.9182 25 -98.7152 26 -98.0319 27 -98.8112 28 -98.6065 29 -98.8742 30 -98.6604 31 -98.8112 32 -98.6604 33 -77.7108 34 -77.9223 35 -77.9143 36 -77.2570 37 -78.8026 38 -77.7108 39 -78.1695 40 -78.5444 41 -78.4247 42 -78.3788 43 -77.6115 44 -78.4251 45 -78.3959 46 -77.3077 47 -78.5907 48 -78.0160 49 -77.8623 50 -77.9223 51 -78.3064 52 -78.4558 53 -77.9143 54 -78.2997 55 -78.6418 56 -78.4585 57 -78.3158 58 -77.7614 59 -77.2570 60 -77.9210 61 -78.1821 62 -78.9201 63 -78.7100 64 -78.8258 65 -78.7978 66 -78.6199 67 -78.4335 68 -77.9247 69 -78.8026 70 -79.2314 71 -79.4132 72 -78.6503 73 -78.7291 74 -78.9646 75 -77.8202 76 -78.1695 77 -78.5444 78 -78.2321 79 -78.4247 80 -78.3788 81 -77.6115 82 -78.3494 83 -78.4251 84 -78.3959 85 -77.3077 86 -78.3623 87 -78.5907 88 -78.0160 89 -77.8623 90 -78.4664 91 -78.3064 92 -78.4558 93 -78.3451 94 -78.2997 95 -78.6418 96 -78.3893 97 -78.4585 98 -78.3158 99 -77.7614 100 -78.2993 101 -77.9210 102 -78.1821 103 -77.9653 104 -78.9201 105 -78.9079 106 -78.4283 107 -78.4715 108 -78.7100 109 -78.8258 110 -78.7978 111 -78.6259 112 -78.6199 113 -78.4335 114 -77.9247 115 -78.7589 116 -79.2314 117 -79.4132 118 -79.4169 119 -78.6503 120 -78.7291 121 -78.9646 122 -78.6624 123 -77.8202 124 -78.6354 125 -78.2321 126 -78.3494 127 -78.3623 128 -78.4664 129 -78.3451 130 -78.3893 131 -78.2993 132 -77.9653 133 -78.9079 134 -78.4283 135 -78.4715 136 -78.6259 137 -78.7589 138 -79.4169 139 -78.6624 140 -78.6354 141 -42.5840 142 -42.0865 143 -42.1455 144 -42.5478 145 -42.0275 146 -42.1255 147 -41.3762 148 -41.7536 149 -42.2179 150 -42.8902 151 -41.9300 152 -41.9410 153 -41.6651 154 -42.3380 155 -41.7716 156 -41.1663 157 -42.5840 158 -42.7982 159 -42.7929 160 -42.0865 161 -42.5295 162 -42.8547 163 -41.7163 164 -42.1840 165 -43.0730 166 -42.1765 167 -42.1437 168 -41.6694 169 -41.4991 170 -41.8024 171 -42.1455 172 -42.5762 173 -42.5478 174 -42.5006 175 -41.4897 176 -42.5963 177 -42.0987 178 -40.8118 179 -42.0275 180 -42.1255 181 -41.3762 182 -41.7186 183 -41.7536 184 -42.2179 185 -42.8902 186 -42.1071 187 -41.9300 188 -41.9410 189 -41.6651 190 -41.8799 191 -42.3380 192 -41.7716 193 -41.1663 194 -42.1724 195 -42.7982 196 -42.7929 197 -43.0721 198 -42.5295 199 -42.8547 200 -42.8554 201 -41.7163 202 -42.1840 203 -43.0730 204 -42.2024 205 -42.1765 206 -42.1437 207 -41.6694 208 -42.0262 209 -41.4991 210 -42.2006 211 -41.8024 212 -42.2030 213 -42.5762 214 -42.5006 215 -41.4897 216 -42.5963 217 -42.0987 218 -40.8118 219 -41.7186 220 -42.1071 221 -41.8799 222 -42.1724 223 -43.0721 224 -42.8554 225 -42.2024 226 -42.0262 227 -42.2006 228 -42.2030 229 -39.3434 230 -38.5651 231 -38.8341 232 -38.6882 233 -38.7711 234 -39.3434 235 -39.0636 236 -38.5651 237 -38.8145 238 -38.8341 239 -38.6882 240 -38.7711 241 -38.8145 242 -39.0636 243 -38.8145 244 -38.8145 245 -96.6079 246 -96.3893 247 -97.0717 248 -96.8497 249 -96.6527 250 -96.6079 251 -97.4203 252 -96.3893 253 -96.9840 254 -97.0717 255 -96.8497 256 -96.6527 257 -96.1806 258 -97.4203 259 -96.9840 260 -96.1806 E-fermi : -3.4206 XC(G=0): -4.2006 alpha+bet : -3.4415 Fermi energy: -3.4205702146 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0455 2.00000 2 -32.0455 2.00000 3 -31.7802 2.00000 4 -31.7802 2.00000 5 -31.5635 2.00000 6 -31.5635 2.00000 7 -31.5481 2.00000 8 -31.5481 2.00000 9 -31.5433 2.00000 10 -31.5433 2.00000 11 -31.4968 2.00000 12 -31.4968 2.00000 13 -31.4139 2.00000 14 -31.4139 2.00000 15 -31.2900 2.00000 16 -31.2900 2.00000 17 -27.3347 2.00000 18 -27.3347 2.00000 19 -27.3233 2.00000 20 -27.3233 2.00000 21 -27.1875 2.00000 22 -27.1875 2.00000 23 -27.0715 2.00000 24 -27.0714 2.00000 25 -27.0675 2.00000 26 -27.0675 2.00000 27 -26.9547 2.00000 28 -26.9547 2.00000 29 -26.4414 2.00000 30 -26.4414 2.00000 31 -26.3842 2.00000 32 -26.3842 2.00000 33 -24.1001 2.00000 34 -24.1001 2.00000 35 -24.0188 2.00000 36 -24.0188 2.00000 37 -23.9502 2.00000 38 -23.9502 2.00000 39 -23.6556 2.00000 40 -23.6548 2.00000 41 -23.5686 2.00000 42 -23.5684 2.00000 43 -23.5608 2.00000 44 -23.5600 2.00000 45 -23.5499 2.00000 46 -23.5464 2.00000 47 -23.5283 2.00000 48 -23.5264 2.00000 49 -23.4362 2.00000 50 -23.4361 2.00000 51 -23.4294 2.00000 52 -23.4281 2.00000 53 -23.4137 2.00000 54 -23.4123 2.00000 55 -23.3959 2.00000 56 -23.3957 2.00000 57 -23.3695 2.00000 58 -23.3694 2.00000 59 -23.3298 2.00000 60 -23.3296 2.00000 61 -23.3121 2.00000 62 -23.3119 2.00000 63 -23.2436 2.00000 64 -23.2431 2.00000 65 -23.2307 2.00000 66 -23.2306 2.00000 67 -23.2102 2.00000 68 -23.2101 2.00000 69 -23.1572 2.00000 70 -23.1571 2.00000 71 -23.1242 2.00000 72 -23.1240 2.00000 73 -23.1059 2.00000 74 -23.1058 2.00000 75 -23.0865 2.00000 76 -23.0861 2.00000 77 -23.0735 2.00000 78 -23.0726 2.00000 79 -23.0327 2.00000 80 -23.0325 2.00000 81 -23.0276 2.00000 82 -23.0272 2.00000 83 -22.9701 2.00000 84 -22.9699 2.00000 85 -22.9563 2.00000 86 -22.9561 2.00000 87 -22.9321 2.00000 88 -22.9319 2.00000 89 -22.9203 2.00000 90 -22.9201 2.00000 91 -22.8845 2.00000 92 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-.385E+02 0.121E-12 -.247E-11 -.409E-11 -.585E+02 0.357E+02 0.384E+02 -.142E+00 0.652E-01 -.406E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.47909 15.22639 10.12248 0.009468 -0.118251 -0.015124 -0.39712 6.31600 12.73200 -0.002185 -0.001869 -0.025825 2.53365 2.49344 10.12248 0.009468 -0.118251 -0.015124 1.43830 10.13016 15.94415 -0.029662 -0.013323 0.005047 6.00178 15.35201 9.86676 0.071808 -0.012337 -0.046108 8.40673 7.57914 18.86712 -0.024013 0.005040 0.069696 3.73113 12.78719 12.81728 -0.004358 0.007185 -0.014774 -1.45168 19.04896 12.73200 -0.002185 -0.001869 -0.025825 7.97711 13.97042 18.90000 -0.012350 -0.079175 -0.000078 0.38374 22.86311 15.94415 -0.029662 -0.013323 0.005047 7.05634 2.61905 9.86676 0.071808 -0.012337 -0.046108 6.13779 10.21191 15.98074 -0.034960 -0.007170 0.001945 7.35217 20.31210 18.86712 -0.024013 0.005040 0.069696 4.78569 0.05424 12.81728 -0.004358 0.007185 -0.014774 9.03167 1.23746 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-0.005420 0.018810 1.06969 8.47271 11.81144 -0.000471 0.011499 -0.005440 6.67458 17.08663 13.82782 -0.001455 0.001133 0.000276 0.57464 1.13439 21.25813 -0.029919 -0.105922 0.046457 1.27995 8.37266 13.35399 0.013251 0.011672 0.005667 6.31615 16.99430 12.30956 0.021167 0.011919 0.011458 0.72968 2.57888 20.65205 0.030984 0.069101 -0.043444 2.42055 8.17192 9.02573 0.035497 -0.009713 0.001016 3.51684 7.18620 8.47549 -0.094118 0.040646 0.012947 0.63853 24.35397 11.52384 0.003089 0.007474 -0.043696 5.78280 14.27264 13.80984 -0.003809 -0.064645 -0.029863 0.29064 24.39285 13.03662 -0.003439 0.009395 0.048127 6.22174 12.76489 13.87308 0.025271 -0.007086 0.033442 5.07007 19.15651 18.36879 -0.001696 0.024337 0.025649 -0.00002 21.55091 19.59765 0.005046 0.041327 -0.017131 4.76181 20.70541 18.53690 0.010614 -0.011093 -0.014534 0.19206 19.95795 19.95285 -0.058886 -0.002178 0.014673 5.94983 19.94829 11.31375 -0.011907 -0.009554 -0.020270 1.79891 5.42016 14.10558 0.014840 0.011530 0.021281 5.82593 12.94914 20.35293 0.062021 0.063436 0.006108 0.52253 14.96262 17.77156 0.001067 -0.011212 -0.010384 6.67973 21.23936 11.85089 -0.009115 -0.005114 0.005718 0.97562 4.13170 13.66762 0.011232 0.025498 -0.002117 6.36268 14.26529 21.13989 -0.004273 0.026554 -0.036430 -0.27842 14.34145 16.54366 -0.001416 -0.002335 -0.000398 1.59735 20.56268 16.49980 0.000545 0.009151 0.007840 6.09070 4.89464 8.94344 0.024806 -0.011071 -0.028010 1.48124 18.27333 19.66139 -0.000994 -0.023648 -0.020618 4.80624 10.31178 18.38511 -0.026696 0.025437 0.011811 0.31091 20.78602 17.34017 0.002892 0.014215 0.017429 7.51544 4.62198 8.38173 0.019519 0.000041 -0.005943 0.32793 18.07502 20.65943 0.043396 0.036149 -0.025862 6.27752 9.80973 18.44754 -0.008378 -0.000815 -0.005414 6.65974 23.35174 13.68659 -0.013158 0.021400 -0.021650 0.30764 2.23930 11.40566 -0.026306 -0.005981 -0.001243 -0.35747 12.02419 15.22658 -0.008405 -0.019073 0.037587 5.13279 23.52546 13.47515 -0.027112 0.007129 -0.001833 1.35110 1.25521 12.13531 -0.045524 -0.005420 0.018810 1.09836 12.57132 14.95471 -0.052989 -0.009630 0.006591 0.01513 21.20567 11.81144 -0.000471 0.011499 -0.005440 7.72914 4.35368 13.82782 -0.001455 0.001133 0.000276 -0.47992 13.86735 21.25813 -0.029919 -0.105922 0.046457 6.50994 14.56329 16.76755 0.013812 0.045866 -0.027253 0.22539 21.10561 13.35399 0.013251 0.011672 0.005667 7.37070 4.26134 12.30956 0.021167 0.011919 0.011458 -0.32488 15.31183 20.65205 0.030984 0.069101 -0.043444 6.14726 13.05300 16.99536 0.008570 0.001399 0.019785 1.36599 20.90488 9.02573 0.035497 -0.009713 0.001016 5.01984 17.48032 16.74647 0.017890 -0.002461 -0.003920 2.46228 19.91916 8.47549 -0.094118 0.040646 0.012947 3.60349 18.08884 17.09826 -0.009290 0.000090 -0.002868 6.83736 1.53968 13.80984 -0.003809 -0.064645 -0.029863 7.27630 0.03193 13.87308 0.025271 -0.007086 0.033442 6.12463 6.42355 18.36879 -0.001696 0.024337 0.025649 1.05453 8.81796 19.59765 0.005046 0.041327 -0.017131 5.81637 7.97246 18.53690 0.010614 -0.011093 -0.014534 1.24662 7.22500 19.95285 -0.058886 -0.002178 0.014673 1.57709 2.22967 17.77156 0.001067 -0.011212 -0.010384 0.77614 1.60849 16.54366 -0.001416 -0.002335 -0.000398 3.75168 23.04474 18.38511 -0.026696 0.025437 0.011811 5.22297 22.54268 18.44754 -0.008378 -0.000815 -0.005414 -1.41202 24.75714 15.22658 -0.008405 -0.019073 0.037587 0.04380 25.30428 14.95471 -0.052989 -0.009630 0.006591 7.56450 1.83033 16.76755 0.013812 0.045866 -0.027253 7.20182 0.32005 16.99536 0.008570 0.001399 0.019785 6.07440 4.74737 16.74647 0.017890 -0.002461 -0.003920 4.65804 5.35589 17.09826 -0.009290 0.000090 -0.002868 8.86075 7.95609 9.16720 0.013631 -0.006248 0.002736 4.69930 9.92894 10.30696 0.005956 0.002632 0.000308 5.79205 6.67177 14.08912 0.002999 0.003463 0.004259 1.90856 18.96992 11.28514 -0.001800 -0.002890 0.006526 5.73858 2.70260 18.88872 -0.003406 -0.023659 -0.012685 7.80619 20.68904 9.16720 0.013631 -0.006248 0.002736 -0.85035 17.43664 16.65814 -0.003017 0.002312 0.006054 3.64474 22.66190 10.30696 0.005956 0.002632 0.000308 2.72787 15.68208 15.30065 0.009832 0.001384 0.014317 4.73749 19.40473 14.08912 0.002999 0.003463 0.004259 2.96312 6.23696 11.28514 -0.001800 -0.002890 0.006526 4.68402 15.43555 18.88872 -0.003406 -0.023659 -0.012685 1.75071 12.70644 18.99119 -0.007460 0.000965 0.003437 0.20421 4.70368 16.65814 -0.003017 0.002312 0.006054 3.78243 2.94913 15.30065 0.009832 0.001384 0.014317 2.80526 -0.02651 18.99119 -0.007460 0.000965 0.003437 1.58681 9.70333 10.30611 0.006128 0.007713 0.012165 7.67076 10.39209 11.13369 0.016074 -0.009665 0.011033 3.06823 6.00452 15.57383 -0.000336 0.003445 0.009025 4.70390 19.68958 9.69458 0.005471 -0.006342 0.001016 2.80427 3.60740 18.32411 -0.007635 0.007133 0.011018 0.53225 22.43629 10.30611 0.006128 0.007713 0.012165 5.92954 16.11600 15.46885 0.003254 -0.000574 -0.000757 6.61620 23.12504 11.13369 0.016074 -0.009665 0.011033 -0.25024 14.92085 14.53783 0.015440 0.015164 -0.020501 2.01367 18.73747 15.57383 -0.000336 0.003445 0.009025 5.75846 6.95662 9.69458 0.005471 -0.006342 0.001016 1.74971 16.34036 18.32411 -0.007635 0.007133 0.011018 4.37343 11.70444 20.04026 0.022786 0.021670 0.004181 6.98410 3.38304 15.46885 0.003254 -0.000574 -0.000757 0.80432 2.18790 14.53783 0.015440 0.015164 -0.020501 3.31887 24.43740 20.04026 0.022786 0.021670 0.004181 ----------------------------------------------------------------------------------- total drift: -0.070346 -0.006446 -0.105976 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1777222262 eV energy without entropy= -1371.1777222262 energy(sigma->0) = -1371.17772223 d Force = 0.7818844E-02[ 0.824E-04, 0.156E-01] d Energy = 0.7446834E-02 0.372E-03 d Force = 0.1885956E+02[ 0.189E+02, 0.188E+02] d Ewald = 0.1885953E+02 0.364E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3422476E-02 (-0.1076899E+00) number of electron 1119.9999991 magnetization augmentation part 70.0824562 magnetization free energy = -0.135033190774E+04 energy without entropy= -0.135033190774E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2248243E-02 (-0.2522388E-02) number of electron 1119.9999991 magnetization augmentation part 70.0838736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9298 0.9298 free energy = -0.135033415598E+04 energy without entropy= -0.135033415598E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1296477E-03 (-0.6161487E-04) number of electron 1119.9999991 magnetization augmentation part 70.0831156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 1.0578 1.6645 free energy = -0.135033402634E+04 energy without entropy= -0.135033402634E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.3206816E-04 (-0.3948218E-04) number of electron 1119.9999991 magnetization augmentation part 70.0831156 magnetization free energy = -0.135033399427E+04 energy without entropy= -0.135033399427E+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 -43.4104 2 -42.7756 3 -43.4104 4 -42.8450 5 -42.9428 6 -42.8867 7 -42.8603 8 -42.7756 9 -42.6178 10 -42.8450 11 -42.9428 12 -42.9655 13 -42.8867 14 -42.8603 15 -42.6178 16 -42.9655 17 -98.1038 18 -98.9168 19 -98.7126 20 -98.0324 21 -98.1038 22 -98.6064 23 -98.8712 24 -98.9168 25 -98.7126 26 -98.0324 27 -98.8123 28 -98.6064 29 -98.8712 30 -98.6584 31 -98.8123 32 -98.6584 33 -77.7083 34 -77.9256 35 -77.9114 36 -77.2559 37 -78.8063 38 -77.7083 39 -78.1702 40 -78.5447 41 -78.4196 42 -78.3748 43 -77.6168 44 -78.4282 45 -78.3925 46 -77.3039 47 -78.5869 48 -78.0221 49 -77.8630 50 -77.9256 51 -78.3080 52 -78.4488 53 -77.9114 54 -78.2965 55 -78.6367 56 -78.4597 57 -78.3139 58 -77.7563 59 -77.2559 60 -77.9233 61 -78.1887 62 -78.9179 63 -78.7110 64 -78.8232 65 -78.7990 66 -78.6175 67 -78.4322 68 -77.9303 69 -78.8063 70 -79.2299 71 -79.4130 72 -78.6486 73 -78.7275 74 -78.9642 75 -77.8198 76 -78.1702 77 -78.5447 78 -78.2260 79 -78.4196 80 -78.3748 81 -77.6168 82 -78.3497 83 -78.4282 84 -78.3925 85 -77.3039 86 -78.3600 87 -78.5869 88 -78.0221 89 -77.8630 90 -78.4693 91 -78.3080 92 -78.4488 93 -78.3397 94 -78.2965 95 -78.6367 96 -78.3887 97 -78.4597 98 -78.3139 99 -77.7563 100 -78.3042 101 -77.9233 102 -78.1887 103 -77.9704 104 -78.9179 105 -78.9079 106 -78.4299 107 -78.4703 108 -78.7110 109 -78.8232 110 -78.7990 111 -78.6270 112 -78.6175 113 -78.4322 114 -77.9303 115 -78.7603 116 -79.2299 117 -79.4130 118 -79.4168 119 -78.6486 120 -78.7275 121 -78.9642 122 -78.6632 123 -77.8198 124 -78.6318 125 -78.2260 126 -78.3497 127 -78.3600 128 -78.4693 129 -78.3397 130 -78.3887 131 -78.3042 132 -77.9704 133 -78.9079 134 -78.4299 135 -78.4703 136 -78.6270 137 -78.7603 138 -79.4168 139 -78.6632 140 -78.6318 141 -42.5893 142 -42.1074 143 -42.1434 144 -42.5468 145 -42.0216 146 -42.1200 147 -41.3908 148 -41.7553 149 -42.2167 150 -42.8924 151 -41.9288 152 -41.9423 153 -41.6647 154 -42.3404 155 -41.7646 156 -41.1899 157 -42.5893 158 -42.7948 159 -42.7922 160 -42.1074 161 -42.5302 162 -42.8507 163 -41.7147 164 -42.1829 165 -43.0619 166 -42.1696 167 -42.1448 168 -41.6701 169 -41.4956 170 -41.8154 171 -42.1434 172 -42.5809 173 -42.5468 174 -42.4924 175 -41.4951 176 -42.5901 177 -42.1021 178 -40.8073 179 -42.0216 180 -42.1200 181 -41.3908 182 -41.7230 183 -41.7553 184 -42.2167 185 -42.8924 186 -42.1083 187 -41.9288 188 -41.9423 189 -41.6647 190 -41.8783 191 -42.3404 192 -41.7646 193 -41.1899 194 -42.1737 195 -42.7948 196 -42.7922 197 -43.0680 198 -42.5302 199 -42.8507 200 -42.8573 201 -41.7147 202 -42.1829 203 -43.0619 204 -42.1954 205 -42.1696 206 -42.1448 207 -41.6701 208 -42.0244 209 -41.4956 210 -42.1949 211 -41.8154 212 -42.2005 213 -42.5809 214 -42.4924 215 -41.4951 216 -42.5901 217 -42.1021 218 -40.8073 219 -41.7230 220 -42.1083 221 -41.8783 222 -42.1737 223 -43.0680 224 -42.8573 225 -42.1954 226 -42.0244 227 -42.1949 228 -42.2005 229 -39.3432 230 -38.5654 231 -38.8357 232 -38.6867 233 -38.7710 234 -39.3432 235 -39.0624 236 -38.5654 237 -38.8149 238 -38.8357 239 -38.6867 240 -38.7710 241 -38.8151 242 -39.0624 243 -38.8149 244 -38.8151 245 -96.6069 246 -96.3879 247 -97.0732 248 -96.8482 249 -96.6521 250 -96.6069 251 -97.4216 252 -96.3879 253 -96.9838 254 -97.0732 255 -96.8482 256 -96.6521 257 -96.1788 258 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0.004208 1.06977 8.47296 11.81125 -0.000563 0.011742 -0.004525 6.67500 17.08707 13.82798 -0.001593 0.000535 -0.000401 0.57374 1.13294 21.25814 -0.020000 -0.082688 0.016527 1.28063 8.37299 13.35391 0.008541 0.005613 -0.004597 6.31724 16.99424 12.30956 0.017220 0.007124 0.006623 0.73070 2.57869 20.65214 0.028515 0.055881 -0.040404 2.41930 8.17261 9.02633 0.033764 -0.015295 0.000534 3.51290 7.18618 8.47438 -0.056663 0.034962 0.002622 0.63916 24.35385 11.52411 -0.002089 0.002398 -0.039173 5.78394 14.27289 13.80774 -0.005811 -0.053823 -0.026026 0.29055 24.39361 13.03764 -0.004629 0.003709 0.043082 6.21949 12.76451 13.87622 0.015415 0.002968 0.021415 5.06986 19.15648 18.37047 -0.004475 0.014429 0.019029 0.00063 21.55012 19.59643 -0.008140 0.023284 -0.013836 4.76170 20.70530 18.53551 0.003460 -0.001800 -0.017265 0.19180 19.95722 19.95350 -0.068265 0.005903 0.011806 5.94986 19.94827 11.31301 -0.002625 -0.005430 -0.010800 1.79913 5.42084 14.10592 0.006129 0.007121 0.012377 5.82740 12.95085 20.35436 0.041230 0.042000 0.005354 0.52327 14.96173 17.77131 0.005752 -0.001654 -0.008942 6.67978 21.23940 11.85083 -0.008353 -0.000187 0.004794 0.97611 4.13242 13.66705 0.010609 0.024525 -0.001914 6.36248 14.26901 21.13774 -0.005659 0.029267 -0.031618 -0.27824 14.34219 16.54313 -0.001566 -0.001433 -0.005699 1.59648 20.56237 16.49908 0.002123 0.006566 0.007476 6.09138 4.89413 8.94189 0.019006 -0.008074 -0.024414 1.48073 18.27392 19.66099 -0.008196 -0.020991 -0.008956 4.80592 10.31143 18.38440 -0.015708 0.016100 0.003604 0.31183 20.78714 17.34157 -0.007263 0.007351 0.019407 7.51650 4.62107 8.38117 -0.005162 -0.014220 -0.000102 0.32868 18.07642 20.65991 0.003904 -0.007960 -0.007491 6.27773 9.81013 18.44727 -0.005698 -0.001436 -0.003185 6.65870 23.35549 13.68440 -0.019482 0.020977 -0.019591 0.30597 2.23815 11.40311 -0.031341 -0.000643 -0.001212 -0.35854 12.02232 15.23078 -0.004093 -0.021508 0.034679 5.13080 23.52581 13.47575 -0.034275 0.005707 -0.010942 1.34719 1.25375 12.13562 -0.046067 0.003787 0.004208 1.09580 12.57181 14.95593 -0.049913 -0.005985 0.006575 0.01521 21.20591 11.81125 -0.000563 0.011742 -0.004525 7.72956 4.35411 13.82798 -0.001593 0.000535 -0.000401 -0.48082 13.86590 21.25814 -0.020000 -0.082688 0.016527 6.51069 14.56492 16.76710 0.013141 0.024186 -0.014805 0.22607 21.10594 13.35391 0.008541 0.005613 -0.004597 7.37180 4.26128 12.30956 0.017220 0.007124 0.006623 -0.32386 15.31164 20.65214 0.028515 0.055881 -0.040404 6.14751 13.05330 16.99377 0.009674 0.007810 0.019504 1.36474 20.90556 9.02633 0.033764 -0.015295 0.000534 5.02001 17.48033 16.74694 0.011080 0.003856 0.005859 2.45834 19.91914 8.47438 -0.056663 0.034962 0.002622 3.60358 18.08927 17.09910 -0.003885 -0.002323 -0.000936 6.83850 1.53994 13.80774 -0.005811 -0.053823 -0.026026 7.27405 0.03155 13.87622 0.015415 0.002968 0.021415 6.12442 6.42353 18.37047 -0.004475 0.014429 0.019029 1.05519 8.81717 19.59643 -0.008140 0.023284 -0.013836 5.81626 7.97234 18.53551 0.003460 -0.001800 -0.017265 1.24636 7.22426 19.95350 -0.068265 0.005903 0.011806 1.57782 2.22877 17.77131 0.005752 -0.001654 -0.008942 0.77632 1.60924 16.54313 -0.001566 -0.001433 -0.005699 3.75137 23.04439 18.38440 -0.015708 0.016100 0.003604 5.22317 22.54309 18.44727 -0.005698 -0.001436 -0.003185 -1.41310 24.75527 15.23078 -0.004093 -0.021508 0.034679 0.04124 25.30476 14.95593 -0.049913 -0.005985 0.006575 7.56525 1.83196 16.76710 0.013141 0.024186 -0.014805 7.20206 0.32035 16.99377 0.009674 0.007810 0.019504 6.07457 4.74738 16.74694 0.011080 0.003856 0.005859 4.65814 5.35632 17.09910 -0.003885 -0.002323 -0.000936 8.86203 7.95579 9.16751 0.011797 -0.005772 0.001666 4.70037 9.92879 10.30685 0.004916 0.000869 0.001045 5.79192 6.67197 14.08914 0.003819 0.003539 0.004489 1.90833 18.96920 11.28479 -0.002504 -0.003295 0.007211 5.73892 2.70202 18.88763 -0.004018 -0.023643 -0.009666 7.80747 20.68875 9.16751 0.011797 -0.005772 0.001666 -0.84999 17.43633 16.65786 -0.003252 0.003396 0.007972 3.64582 22.66174 10.30685 0.004916 0.000869 0.001045 2.72930 15.68248 15.30140 0.005773 -0.000451 0.016037 4.73737 19.40493 14.08914 0.003819 0.003539 0.004489 2.96289 6.23624 11.28479 -0.002504 -0.003295 0.007211 4.68436 15.43497 18.88763 -0.004018 -0.023643 -0.009666 1.75118 12.70677 18.99132 -0.009487 -0.001690 0.003817 0.20457 4.70338 16.65786 -0.003252 0.003396 0.007972 3.78386 2.94953 15.30140 0.005773 -0.000451 0.016037 2.80574 -0.02619 18.99132 -0.009487 -0.001690 0.003817 1.58722 9.70429 10.30664 0.006235 0.006635 0.010355 7.67157 10.39287 11.13436 0.014750 -0.012680 0.010079 3.06801 6.00437 15.57464 0.000883 0.002435 0.006774 4.70397 19.68890 9.69418 0.006280 -0.005283 0.002655 2.80451 3.60675 18.32512 -0.008045 0.008560 0.009460 0.53266 22.43725 10.30664 0.006235 0.006635 0.010355 5.93056 16.11766 15.46900 0.000355 -0.004821 0.000724 6.61701 23.12583 11.13436 0.014750 -0.012680 0.010079 -0.24857 14.92192 14.53759 0.012421 0.012771 -0.021021 2.01345 18.73733 15.57464 0.000883 0.002435 0.006774 5.75853 6.95594 9.69418 0.006280 -0.005283 0.002655 1.74995 16.33971 18.32512 -0.008045 0.008560 0.009460 4.37382 11.70607 20.04092 0.021076 0.016766 0.000943 6.98511 3.38471 15.46900 0.000355 -0.004821 0.000724 0.80599 2.18897 14.53759 0.012421 0.012771 -0.021021 3.31926 24.43902 20.04092 0.021076 0.016766 0.000943 ----------------------------------------------------------------------------------- total drift: -0.032772 0.059936 -0.129354 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1843983640 eV energy without entropy= -1371.1843983640 energy(sigma->0) = -1371.18439836 d Force = 0.6453242E-02[ 0.519E-02, 0.772E-02] d Energy = 0.6676138E-02-0.223E-03 d Force =-0.3594050E+01[-0.358E+01,-0.360E+01] d Ewald =-0.3594049E+01-0.114E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006676 1 .order -0.006453 -0.007721 -0.005186 (g-gl).g = 0.287E-01 g.g = 0.332E-01 gl.gl = 0.431E-01 g(Force) = 0.332E-01 g(Stress)= 0.000E+00 ortho =-0.187E-03 gamma = 0.66654 trial = 0.23370 opt step = 0.71180 (harmonic = 0.71180) maximal distance =0.01277278 next E = -1371.189480 (d E = -0.01176) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4321717E-02 (-0.4505459E+00) number of electron 1120.0000002 magnetization augmentation part 70.0819843 magnetization free energy = -0.135032970462E+04 energy without entropy= -0.135032970462E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.9709490E-02 (-0.1089775E-01) number of electron 1120.0000002 magnetization augmentation part 70.0845101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9366 0.9366 free energy = -0.135033941411E+04 energy without entropy= -0.135033941411E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4971677E-03 (-0.2611316E-03) number of electron 1120.0000002 magnetization augmentation part 70.0826520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 1.0444 1.6750 free energy = -0.135033891694E+04 energy without entropy= -0.135033891694E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1087445E-03 (-0.1730356E-03) number of electron 1120.0000002 magnetization augmentation part 70.0814672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3074 2.0039 0.9592 0.9592 free energy = -0.135033880820E+04 energy without entropy= -0.135033880820E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.6813410E-05 (-0.2799784E-04) number of electron 1120.0000002 magnetization augmentation part 70.0814672 magnetization free energy = -0.135033880138E+04 energy without entropy= -0.135033880138E+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 -43.4089 2 -42.7726 3 -43.4089 4 -42.8361 5 -42.9378 6 -42.8846 7 -42.8545 8 -42.7726 9 -42.6214 10 -42.8361 11 -42.9378 12 -42.9686 13 -42.8846 14 -42.8545 15 -42.6214 16 -42.9686 17 -98.1016 18 -98.9155 19 -98.7108 20 -98.0315 21 -98.1016 22 -98.6097 23 -98.8692 24 -98.9155 25 -98.7108 26 -98.0315 27 -98.8160 28 -98.6097 29 -98.8692 30 -98.6554 31 -98.8160 32 -98.6554 33 -77.6929 34 -77.9303 35 -77.9093 36 -77.2604 37 -78.8128 38 -77.6929 39 -78.1747 40 -78.5364 41 -78.4120 42 -78.3745 43 -77.6233 44 -78.4352 45 -78.3906 46 -77.3059 47 -78.5795 48 -78.0282 49 -77.8611 50 -77.9303 51 -78.3120 52 -78.4379 53 -77.9093 54 -78.2922 55 -78.6272 56 -78.4623 57 -78.3019 58 -77.7428 59 -77.2604 60 -77.9298 61 -78.2073 62 -78.9122 63 -78.7110 64 -78.8192 65 -78.8074 66 -78.6157 67 -78.4319 68 -77.9492 69 -78.8128 70 -79.2288 71 -79.4118 72 -78.6436 73 -78.7264 74 -78.9664 75 -77.8282 76 -78.1747 77 -78.5364 78 -78.2123 79 -78.4120 80 -78.3745 81 -77.6233 82 -78.3586 83 -78.4352 84 -78.3906 85 -77.3059 86 -78.3624 87 -78.5795 88 -78.0282 89 -77.8611 90 -78.4688 91 -78.3120 92 -78.4379 93 -78.3235 94 -78.2922 95 -78.6272 96 -78.3884 97 -78.4623 98 -78.3019 99 -77.7428 100 -78.3081 101 -77.9298 102 -78.2073 103 -77.9872 104 -78.9122 105 -78.9068 106 -78.4340 107 -78.4689 108 -78.7110 109 -78.8192 110 -78.8074 111 -78.6287 112 -78.6157 113 -78.4319 114 -77.9492 115 -78.7641 116 -79.2288 117 -79.4118 118 -79.4133 119 -78.6436 120 -78.7264 121 -78.9664 122 -78.6584 123 -77.8282 124 -78.6280 125 -78.2123 126 -78.3586 127 -78.3624 128 -78.4688 129 -78.3235 130 -78.3884 131 -78.3081 132 -77.9872 133 -78.9068 134 -78.4340 135 -78.4689 136 -78.6287 137 -78.7641 138 -79.4133 139 -78.6584 140 -78.6280 141 -42.6017 142 -42.1502 143 -42.1389 144 -42.5447 145 -42.0112 146 -42.1099 147 -41.4183 148 -41.7591 149 -42.2133 150 -42.8959 151 -41.9284 152 -41.9440 153 -41.6699 154 -42.3462 155 -41.7505 156 -41.2441 157 -42.6017 158 -42.7872 159 -42.7897 160 -42.1502 161 -42.5337 162 -42.8414 163 -41.7122 164 -42.1816 165 -43.0421 166 -42.1565 167 -42.1471 168 -41.6734 169 -41.4949 170 -41.8434 171 -42.1389 172 -42.5902 173 -42.5447 174 -42.4788 175 -41.5057 176 -42.5783 177 -42.1097 178 -40.8009 179 -42.0112 180 -42.1099 181 -41.4183 182 -41.7324 183 -41.7591 184 -42.2133 185 -42.8959 186 -42.1122 187 -41.9284 188 -41.9440 189 -41.6699 190 -41.8749 191 -42.3462 192 -41.7505 193 -41.2441 194 -42.1776 195 -42.7872 196 -42.7897 197 -43.0599 198 -42.5337 199 -42.8414 200 -42.8584 201 -41.7122 202 -42.1816 203 -43.0421 204 -42.1812 205 -42.1565 206 -42.1471 207 -41.6734 208 -42.0193 209 -41.4949 210 -42.1844 211 -41.8434 212 -42.1959 213 -42.5902 214 -42.4788 215 -41.5057 216 -42.5783 217 -42.1097 218 -40.8009 219 -41.7324 220 -42.1122 221 -41.8749 222 -42.1776 223 -43.0599 224 -42.8584 225 -42.1812 226 -42.0193 227 -42.1844 228 -42.1959 229 -39.3441 230 -38.5691 231 -38.8416 232 -38.6836 233 -38.7684 234 -39.3441 235 -39.0606 236 -38.5691 237 -38.8159 238 -38.8416 239 -38.6836 240 -38.7684 241 -38.8154 242 -39.0606 243 -38.8159 244 -38.8154 245 -96.6063 246 -96.3868 247 -97.0773 248 -96.8463 249 -96.6522 250 -96.6063 251 -97.4249 252 -96.3868 253 -96.9826 254 -97.0773 255 -96.8463 256 -96.6522 257 -96.1730 258 -97.4249 259 -96.9826 260 -96.1730 E-fermi : -3.4183 XC(G=0): -4.1955 alpha+bet : -3.4415 Fermi energy: -3.4182755397 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0460 2.00000 2 -32.0460 2.00000 3 -31.7772 2.00000 4 -31.7772 2.00000 5 -31.5708 2.00000 6 -31.5708 2.00000 7 -31.5496 2.00000 8 -31.5496 2.00000 9 -31.5444 2.00000 10 -31.5444 2.00000 11 -31.4946 2.00000 12 -31.4946 2.00000 13 -31.4094 2.00000 14 -31.4094 2.00000 15 -31.2938 2.00000 16 -31.2938 2.00000 17 -27.3319 2.00000 18 -27.3319 2.00000 19 -27.3148 2.00000 20 -27.3148 2.00000 21 -27.1921 2.00000 22 -27.1921 2.00000 23 -27.0655 2.00000 24 -27.0655 2.00000 25 -27.0582 2.00000 26 -27.0582 2.00000 27 -26.9520 2.00000 28 -26.9520 2.00000 29 -26.4430 2.00000 30 -26.4430 2.00000 31 -26.3769 2.00000 32 -26.3769 2.00000 33 -24.0961 2.00000 34 -24.0960 2.00000 35 -24.0153 2.00000 36 -24.0153 2.00000 37 -23.9499 2.00000 38 -23.9498 2.00000 39 -23.6435 2.00000 40 -23.6426 2.00000 41 -23.5701 2.00000 42 -23.5698 2.00000 43 -23.5606 2.00000 44 -23.5597 2.00000 45 -23.5438 2.00000 46 -23.5402 2.00000 47 -23.5236 2.00000 48 -23.5214 2.00000 49 -23.4544 2.00000 50 -23.4543 2.00000 51 -23.4223 2.00000 52 -23.4211 2.00000 53 -23.4107 2.00000 54 -23.4097 2.00000 55 -23.3949 2.00000 56 -23.3940 2.00000 57 -23.3631 2.00000 58 -23.3630 2.00000 59 -23.3287 2.00000 60 -23.3283 2.00000 61 -23.3223 2.00000 62 -23.3220 2.00000 63 -23.2364 2.00000 64 -23.2362 2.00000 65 -23.2341 2.00000 66 -23.2340 2.00000 67 -23.2053 2.00000 68 -23.2053 2.00000 69 -23.1515 2.00000 70 -23.1513 2.00000 71 -23.1202 2.00000 72 -23.1201 2.00000 73 -23.0939 2.00000 74 -23.0939 2.00000 75 -23.0871 2.00000 76 -23.0867 2.00000 77 -23.0641 2.00000 78 -23.0633 2.00000 79 -23.0442 2.00000 80 -23.0436 2.00000 81 -23.0278 2.00000 82 -23.0272 2.00000 83 -22.9758 2.00000 84 -22.9757 2.00000 85 -22.9629 2.00000 86 -22.9628 2.00000 87 -22.9208 2.00000 88 -22.9197 2.00000 89 -22.9181 2.00000 90 -22.9174 2.00000 91 -22.8846 2.00000 92 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-.387E+02 0.767E-12 0.185E-11 -.682E-11 -.605E+02 0.362E+02 0.386E+02 0.110E+00 0.254E-01 0.657E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.47986 15.21843 10.12711 0.003745 -0.043587 -0.006601 -0.39683 6.31776 12.73310 0.003403 -0.008771 -0.039104 2.53442 2.48548 10.12711 0.003745 -0.043587 -0.006601 1.43840 10.13029 15.94293 -0.017674 -0.011677 0.004269 6.00070 15.35123 9.86591 0.046845 -0.032355 -0.045209 8.40578 7.57965 18.86595 -0.020359 0.003698 0.061120 3.73120 12.78645 12.81721 -0.015164 0.014954 -0.007661 -1.45139 19.05072 12.73310 0.003403 -0.008771 -0.039104 7.97794 13.97028 18.89983 -0.016613 -0.064502 -0.019871 0.38384 22.86325 15.94293 -0.017674 -0.011677 0.004269 7.05526 2.61827 9.86591 0.046845 -0.032355 -0.045209 6.13969 10.21184 15.97919 -0.038831 -0.000029 0.009474 7.35122 20.31261 18.86595 -0.020359 0.003698 0.061120 4.78576 0.05349 12.81721 -0.015164 0.014954 -0.007661 9.03250 1.23732 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11.81085 -0.000135 0.013452 -0.002906 6.67585 17.08796 13.82829 -0.000216 0.000382 -0.002577 0.57189 1.12997 21.25815 0.002344 -0.033813 -0.047013 1.28202 8.37366 13.35375 -0.000318 -0.005163 -0.025576 6.31949 16.99411 12.30956 0.010946 -0.001809 -0.004113 0.73278 2.57829 20.65234 0.024694 0.028732 -0.035004 2.41674 8.17401 9.02755 0.029573 -0.030980 -0.001504 3.50484 7.18614 8.47212 0.018351 0.023846 -0.019678 0.64046 24.35360 11.52465 -0.011876 -0.006622 -0.030389 5.78627 14.27341 13.80344 -0.009474 -0.029873 -0.018261 0.29035 24.39518 13.03973 -0.006018 -0.006380 0.032526 6.21488 12.76373 13.88264 -0.004866 0.024507 -0.003227 5.06943 19.15643 18.37390 -0.009896 -0.004644 0.006181 0.00196 21.54851 19.59393 -0.034323 -0.012894 -0.007174 4.76148 20.70507 18.53268 -0.009783 0.017372 -0.022711 0.19126 19.95571 19.95482 -0.088681 0.025668 0.005242 5.94991 19.94824 11.31150 0.017209 0.003506 0.007079 1.79957 5.42221 14.10663 -0.012398 -0.001408 -0.007843 5.83042 12.95436 20.35727 -0.000555 -0.002307 0.003648 0.52476 14.95990 17.77078 0.016627 0.018845 -0.006987 6.67987 21.23949 11.85072 -0.005563 0.011348 0.002262 0.97711 4.13388 13.66589 0.009850 0.023357 -0.002354 6.36208 14.27661 21.13335 -0.006172 0.032477 -0.029795 -0.27788 14.34372 16.54204 -0.000710 0.001522 -0.016904 1.59470 20.56175 16.49762 0.005779 0.002755 0.006310 6.09276 4.89307 8.93870 0.008992 -0.002181 -0.018292 1.47969 18.27514 19.66016 -0.023219 -0.012971 0.016991 4.80528 10.31072 18.38295 0.007297 -0.001116 -0.013466 0.31371 20.78943 17.34443 -0.026932 -0.005623 0.022379 7.51867 4.61919 8.38005 -0.054797 -0.043665 0.010303 0.33020 18.07929 20.66090 -0.076831 -0.097349 0.030572 6.27814 9.81096 18.44673 -0.000208 -0.001695 -0.000181 6.65656 23.36316 13.67991 -0.033093 0.021947 -0.016325 0.30255 2.23578 11.39790 -0.040312 0.008930 -0.001760 -0.36074 12.01849 15.23936 0.006871 -0.026482 0.029182 5.12674 23.52653 13.47696 -0.046253 0.004758 -0.028461 1.33921 1.25075 12.13623 -0.048368 0.022067 -0.026904 1.09057 12.57280 14.95844 -0.041563 0.004953 0.006834 0.01537 21.20641 11.81085 -0.000135 0.013452 -0.002906 7.73041 4.35500 13.82829 -0.000216 0.000382 -0.002577 -0.48267 13.86293 21.25815 0.002344 -0.033813 -0.047013 6.51223 14.56825 16.76618 0.012766 -0.018135 0.008677 0.22746 21.10661 13.35375 -0.000318 -0.005163 -0.025576 7.37405 4.26116 12.30956 0.010946 -0.001809 -0.004113 -0.32178 15.31125 20.65234 0.024694 0.028732 -0.035004 6.14800 13.05392 16.99051 0.011576 0.021199 0.016700 1.36218 20.90697 9.02755 0.029573 -0.030980 -0.001504 5.02038 17.48036 16.74792 -0.002520 0.017374 0.027219 2.45028 19.91910 8.47212 0.018351 0.023846 -0.019678 3.60376 18.09015 17.10081 0.008884 -0.007030 0.003636 6.84083 1.54045 13.80344 -0.009474 -0.029873 -0.018261 7.26944 0.03078 13.88264 -0.004866 0.024507 -0.003227 6.12399 6.42347 18.37390 -0.009896 -0.004644 0.006181 1.05652 8.81556 19.59393 -0.034323 -0.012894 -0.007174 5.81604 7.97211 18.53268 -0.009783 0.017372 -0.022711 1.24582 7.22275 19.95482 -0.088681 0.025668 0.005242 1.57932 2.22695 17.77078 0.016627 0.018845 -0.006987 0.77668 1.61076 16.54204 -0.000710 0.001522 -0.016904 3.75072 23.04367 18.38295 0.007297 -0.001116 -0.013466 5.22358 22.54392 18.44673 -0.000208 -0.001695 -0.000181 -1.41530 24.75145 15.23936 0.006871 -0.026482 0.029182 0.03601 25.30575 14.95844 -0.041563 0.004953 0.006834 7.56679 1.83530 16.76618 0.012766 -0.018135 0.008677 7.20256 0.32097 16.99051 0.011576 0.021199 0.016700 6.07494 4.74741 16.74792 -0.002520 0.017374 0.027219 4.65832 5.35720 17.10081 0.008884 -0.007030 0.003636 8.86465 7.95519 9.16815 0.012706 -0.007596 0.002075 4.70257 9.92848 10.30663 0.003282 -0.003832 0.000530 5.79167 6.67239 14.08917 0.006081 0.004170 0.004319 1.90785 18.96772 11.28408 -0.001117 -0.002392 0.007390 5.73961 2.70083 18.88540 -0.002977 -0.021924 -0.006221 7.81009 20.68815 9.16815 0.012706 -0.007596 0.002075 -0.84926 17.43572 16.65727 -0.004628 0.004766 0.011373 3.64801 22.66143 10.30663 0.003282 -0.003832 0.000530 2.73223 15.68330 15.30295 0.003290 -0.002860 0.015270 4.73712 19.40534 14.08917 0.006081 0.004170 0.004319 2.96241 6.23476 11.28408 -0.001117 -0.002392 0.007390 4.68505 15.43378 18.88540 -0.002977 -0.021924 -0.006221 1.75214 12.70743 18.99160 -0.009293 -0.002895 0.004772 0.20530 4.70276 16.65727 -0.004628 0.004766 0.011373 3.78678 2.95035 15.30295 0.003290 -0.002860 0.015270 2.80670 -0.02552 18.99160 -0.009293 -0.002895 0.004772 1.58805 9.70625 10.30773 0.009700 0.008638 0.007272 7.67323 10.39447 11.13572 0.015293 -0.013678 0.010649 3.06755 6.00408 15.57629 0.003519 0.001154 0.005531 4.70412 19.68750 9.69336 0.008464 -0.004139 0.004002 2.80499 3.60543 18.32718 -0.007998 0.010774 0.011559 0.53349 22.43921 10.30773 0.009700 0.008638 0.007272 5.93263 16.12108 15.46932 -0.000094 -0.004255 0.002803 6.61867 23.12743 11.13572 0.015293 -0.013678 0.010649 -0.24517 14.92411 14.53709 0.012921 0.012486 -0.023434 2.01299 18.73704 15.57629 0.003519 0.001154 0.005531 5.75868 6.95455 9.69336 0.008464 -0.004139 0.004002 1.75044 16.33838 18.32718 -0.007998 0.010774 0.011559 4.37462 11.70939 20.04227 0.020368 0.014551 -0.003464 6.98719 3.38812 15.46932 -0.000094 -0.004255 0.002803 0.80939 2.19115 14.53709 0.012921 0.012486 -0.023434 3.32006 24.44234 20.04227 0.020368 0.014551 -0.003464 ----------------------------------------------------------------------------------- total drift: -0.149097 -0.025136 -0.056051 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1915170125 eV energy without entropy= -1371.1915170125 energy(sigma->0) = -1371.19151701 d Force = 0.6780485E-02[ 0.295E-02, 0.106E-01] d Energy = 0.7118649E-02-0.338E-03 d Force =-0.7294665E+01[-0.726E+01,-0.733E+01] d Ewald =-0.7294653E+01-0.120E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3147447E-02 (-0.1944144E+00) number of electron 1120.0000004 magnetization augmentation part 70.0740184 magnetization free energy = -0.135034195564E+04 energy without entropy= -0.135034195564E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4169132E-02 (-0.4887283E-02) number of electron 1120.0000004 magnetization augmentation part 70.0780006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9663 0.9663 free energy = -0.135034612478E+04 energy without entropy= -0.135034612478E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3105581E-03 (-0.1277991E-03) number of electron 1120.0000004 magnetization augmentation part 70.0757861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4782 1.0286 1.9279 free energy = -0.135034581422E+04 energy without entropy= -0.135034581422E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5052834E-04 (-0.1066643E-03) number of electron 1120.0000004 magnetization augmentation part 70.0738434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 2.2155 0.9535 0.9535 free energy = -0.135034576369E+04 energy without entropy= -0.135034576369E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.9569674E-05 (-0.1747803E-04) number of electron 1120.0000004 magnetization augmentation part 70.0738434 magnetization free energy = -0.135034575412E+04 energy without entropy= -0.135034575412E+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 -43.4135 2 -42.7722 3 -43.4135 4 -42.8364 5 -42.9413 6 -42.8890 7 -42.8554 8 -42.7722 9 -42.6246 10 -42.8364 11 -42.9413 12 -42.9672 13 -42.8890 14 -42.8554 15 -42.6246 16 -42.9672 17 -98.1077 18 -98.9152 19 -98.7152 20 -98.0281 21 -98.1077 22 -98.6142 23 -98.8733 24 -98.9152 25 -98.7152 26 -98.0281 27 -98.8212 28 -98.6142 29 -98.8733 30 -98.6557 31 -98.8212 32 -98.6557 33 -77.7083 34 -77.9289 35 -77.9247 36 -77.2540 37 -78.8152 38 -77.7083 39 -78.1773 40 -78.5392 41 -78.4150 42 -78.3865 43 -77.6126 44 -78.4336 45 -78.3952 46 -77.3021 47 -78.5779 48 -78.0162 49 -77.8630 50 -77.9289 51 -78.3174 52 -78.4547 53 -77.9247 54 -78.2994 55 -78.6313 56 -78.4597 57 -78.3068 58 -77.7460 59 -77.2540 60 -77.9284 61 -78.1898 62 -78.9104 63 -78.7116 64 -78.8178 65 -78.8082 66 -78.6160 67 -78.4356 68 -77.9468 69 -78.8152 70 -79.2247 71 -79.4161 72 -78.6425 73 -78.7259 74 -78.9606 75 -77.8347 76 -78.1773 77 -78.5392 78 -78.2189 79 -78.4150 80 -78.3865 81 -77.6126 82 -78.3577 83 -78.4336 84 -78.3952 85 -77.3021 86 -78.3732 87 -78.5779 88 -78.0162 89 -77.8630 90 -78.4765 91 -78.3174 92 -78.4547 93 -78.3286 94 -78.2994 95 -78.6313 96 -78.3820 97 -78.4597 98 -78.3068 99 -77.7460 100 -78.3088 101 -77.9284 102 -78.1898 103 -77.9792 104 -78.9104 105 -78.9093 106 -78.4378 107 -78.4745 108 -78.7116 109 -78.8178 110 -78.8082 111 -78.6283 112 -78.6160 113 -78.4356 114 -77.9468 115 -78.7684 116 -79.2247 117 -79.4161 118 -79.4161 119 -78.6425 120 -78.7259 121 -78.9606 122 -78.6566 123 -77.8347 124 -78.6265 125 -78.2189 126 -78.3577 127 -78.3732 128 -78.4765 129 -78.3286 130 -78.3820 131 -78.3088 132 -77.9792 133 -78.9093 134 -78.4378 135 -78.4745 136 -78.6283 137 -78.7684 138 -79.4161 139 -78.6566 140 -78.6265 141 -42.5959 142 -42.1343 143 -42.1325 144 -42.5410 145 -42.0131 146 -42.1101 147 -41.4233 148 -41.7597 149 -42.2140 150 -42.8975 151 -41.9304 152 -41.9465 153 -41.6747 154 -42.3403 155 -41.7603 156 -41.2280 157 -42.5959 158 -42.7877 159 -42.7805 160 -42.1343 161 -42.5222 162 -42.8491 163 -41.7102 164 -42.1816 165 -43.0410 166 -42.1571 167 -42.1501 168 -41.6683 169 -41.5078 170 -41.8391 171 -42.1325 172 -42.6055 173 -42.5410 174 -42.4764 175 -41.5099 176 -42.5896 177 -42.1072 178 -40.8124 179 -42.0131 180 -42.1101 181 -41.4233 182 -41.7319 183 -41.7597 184 -42.2140 185 -42.8975 186 -42.1077 187 -41.9304 188 -41.9465 189 -41.6747 190 -41.8833 191 -42.3403 192 -41.7603 193 -41.2280 194 -42.1809 195 -42.7877 196 -42.7805 197 -43.0589 198 -42.5222 199 -42.8491 200 -42.8666 201 -41.7102 202 -42.1816 203 -43.0410 204 -42.1822 205 -42.1571 206 -42.1501 207 -41.6683 208 -42.0186 209 -41.5078 210 -42.1828 211 -41.8391 212 -42.1953 213 -42.6055 214 -42.4764 215 -41.5099 216 -42.5896 217 -42.1072 218 -40.8124 219 -41.7319 220 -42.1077 221 -41.8833 222 -42.1809 223 -43.0589 224 -42.8666 225 -42.1822 226 -42.0186 227 -42.1828 228 -42.1953 229 -39.3444 230 -38.5706 231 -38.8401 232 -38.6796 233 -38.7654 234 -39.3444 235 -39.0600 236 -38.5706 237 -38.8145 238 -38.8401 239 -38.6796 240 -38.7654 241 -38.8149 242 -39.0600 243 -38.8145 244 -38.8149 245 -96.6059 246 -96.3889 247 -97.0760 248 -96.8451 249 -96.6501 250 -96.6059 251 -97.4233 252 -96.3889 253 -96.9834 254 -97.0760 255 -96.8451 256 -96.6501 257 -96.1689 258 -97.4233 259 -96.9834 260 -96.1689 E-fermi : -3.4209 XC(G=0): -4.1991 alpha+bet : -3.4415 Fermi energy: -3.4208929547 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0464 2.00000 2 -32.0464 2.00000 3 -31.7767 2.00000 4 -31.7767 2.00000 5 -31.5694 2.00000 6 -31.5694 2.00000 7 -31.5482 2.00000 8 -31.5482 2.00000 9 -31.5438 2.00000 10 -31.5438 2.00000 11 -31.4917 2.00000 12 -31.4917 2.00000 13 -31.4057 2.00000 14 -31.4057 2.00000 15 -31.2953 2.00000 16 -31.2953 2.00000 17 -27.3292 2.00000 18 -27.3292 2.00000 19 -27.3023 2.00000 20 -27.3023 2.00000 21 -27.1945 2.00000 22 -27.1945 2.00000 23 -27.0610 2.00000 24 -27.0610 2.00000 25 -27.0464 2.00000 26 -27.0464 2.00000 27 -26.9495 2.00000 28 -26.9495 2.00000 29 -26.4472 2.00000 30 -26.4472 2.00000 31 -26.3796 2.00000 32 -26.3796 2.00000 33 -24.0995 2.00000 34 -24.0995 2.00000 35 -24.0175 2.00000 36 -24.0175 2.00000 37 -23.9466 2.00000 38 -23.9466 2.00000 39 -23.6378 2.00000 40 -23.6367 2.00000 41 -23.5737 2.00000 42 -23.5730 2.00000 43 -23.5621 2.00000 44 -23.5611 2.00000 45 -23.5439 2.00000 46 -23.5407 2.00000 47 -23.5195 2.00000 48 -23.5175 2.00000 49 -23.4509 2.00000 50 -23.4509 2.00000 51 -23.4213 2.00000 52 -23.4201 2.00000 53 -23.4106 2.00000 54 -23.4096 2.00000 55 -23.3941 2.00000 56 -23.3932 2.00000 57 -23.3632 2.00000 58 -23.3631 2.00000 59 -23.3312 2.00000 60 -23.3307 2.00000 61 -23.3225 2.00000 62 -23.3222 2.00000 63 -23.2365 2.00000 64 -23.2361 2.00000 65 -23.2327 2.00000 66 -23.2326 2.00000 67 -23.2071 2.00000 68 -23.2071 2.00000 69 -23.1551 2.00000 70 -23.1549 2.00000 71 -23.1215 2.00000 72 -23.1214 2.00000 73 -23.0903 2.00000 74 -23.0902 2.00000 75 -23.0851 2.00000 76 -23.0847 2.00000 77 -23.0642 2.00000 78 -23.0633 2.00000 79 -23.0281 2.00000 80 -23.0273 2.00000 81 -23.0263 2.00000 82 -23.0252 2.00000 83 -22.9788 2.00000 84 -22.9786 2.00000 85 -22.9634 2.00000 86 -22.9633 2.00000 87 -22.9252 2.00000 88 -22.9247 2.00000 89 -22.9161 2.00000 90 -22.9160 2.00000 91 -22.8847 2.00000 92 -22.8839 2.00000 93 -22.8582 2.00000 94 -22.8575 2.00000 95 -22.8487 2.00000 96 -22.8486 2.00000 97 -22.8157 2.00000 98 -22.8156 2.00000 99 -22.7852 2.00000 100 -22.7851 2.00000 101 -22.7640 2.00000 102 -22.7640 2.00000 103 -22.7446 2.00000 104 -22.7446 2.00000 105 -22.7085 2.00000 106 -22.7084 2.00000 107 -22.6682 2.00000 108 -22.6682 2.00000 109 -22.5173 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2.53334 5.54271 19.65991 -0.010113 -0.023671 0.000600 1.36898 8.05771 17.34636 -0.005647 0.005526 0.009894 6.46462 17.35049 8.37954 -0.021822 -0.026062 0.000600 1.38461 5.34669 20.66187 -0.039096 -0.062548 0.016429 8.67414 0.27574 10.50118 0.018610 -0.000477 0.001363 7.70946 10.63488 13.67713 -0.018531 0.013337 -0.025954 -0.75450 14.96750 11.39490 -0.007073 -0.010353 -0.010382 7.13798 0.30674 10.83694 -0.047413 -0.057525 0.009445 6.17836 10.79405 13.47727 -0.024343 0.009513 -0.008447 0.27945 13.98229 12.13623 -0.039169 0.013364 -0.013005 1.07002 8.47392 11.81059 -0.000361 0.011878 0.000759 6.67634 17.08847 13.82844 -0.002138 -0.002594 0.001965 0.57087 1.12782 21.25754 -0.004481 -0.025109 -0.029422 1.28281 8.37397 13.35331 0.000080 -0.003300 -0.021625 6.32092 16.99402 12.30951 0.005336 -0.005183 -0.006912 0.73430 2.57845 20.65199 0.015307 0.016609 -0.019527 2.41567 8.17441 9.02824 0.014089 -0.001538 0.011621 3.50048 7.18644 8.47056 -0.024852 0.016473 -0.011612 0.64104 24.35338 11.52456 -0.017499 -0.006156 -0.011218 5.78747 14.27330 13.80074 -0.006506 0.010225 -0.000898 0.29015 24.39599 13.04135 -0.001656 -0.004164 0.011711 6.21218 12.76361 13.88627 -0.009397 0.027212 -0.009767 5.06905 19.15633 18.37594 -0.008757 -0.011219 0.002866 0.00227 21.54742 19.59241 -0.018155 0.004557 -0.006059 4.76123 20.70516 18.53076 0.002775 0.006273 -0.014224 0.18978 19.95519 19.95565 -0.063163 0.015908 0.007736 5.95017 19.94826 11.31074 0.011867 0.001980 0.001920 1.79966 5.42298 14.10693 -0.008408 0.000560 -0.005370 5.83214 12.95633 20.35898 -0.009260 -0.011516 0.002072 0.52584 14.95911 17.77039 0.015662 0.021050 -0.005230 6.67985 21.23969 11.85068 -0.006281 0.008382 0.001371 0.97781 4.13503 13.66519 0.008968 0.016971 -0.000534 6.36177 14.28138 21.13044 -0.007162 0.043422 -0.019234 -0.27768 14.34461 16.54119 0.002343 -0.001450 -0.000316 1.59376 20.56144 16.49686 0.011108 -0.005478 0.001498 6.09367 4.89243 8.93664 0.007051 -0.002297 -0.016858 1.47878 18.27567 19.65991 -0.010113 -0.023671 0.000600 4.80501 10.31029 18.38194 0.001503 0.006993 -0.007188 0.31442 20.79066 17.34636 -0.005647 0.005526 0.009894 7.51918 4.61753 8.37954 -0.021822 -0.026062 0.000600 0.33005 18.07964 20.66187 -0.039096 -0.062548 0.016429 6.27837 9.81141 18.44642 -0.006858 0.000170 -0.002290 6.65490 23.36783 13.67713 -0.018531 0.013337 -0.025954 0.30006 2.23455 11.39490 -0.007073 -0.010353 -0.010382 -0.36191 12.01595 15.24464 0.004672 -0.029006 0.028597 5.12380 23.52701 13.47727 -0.024343 0.009513 -0.008447 1.33401 1.24933 12.13623 -0.039169 0.013364 -0.013005 1.08703 12.57343 14.95996 -0.034545 0.018499 0.007090 0.01546 21.20687 11.81059 -0.000361 0.011878 0.000759 7.73090 4.35552 13.82844 -0.002138 -0.002594 0.001965 -0.48369 13.86078 21.25754 -0.004481 -0.025109 -0.029422 6.51328 14.56992 16.76577 0.007400 -0.018886 -0.000226 0.22825 21.10692 13.35331 0.000080 -0.003300 -0.021625 7.37548 4.26106 12.30951 0.005336 -0.005183 -0.006912 -0.32026 15.31141 20.65199 0.015307 0.016609 -0.019527 6.14844 13.05456 16.98887 0.003145 0.018489 0.007895 1.36111 20.90736 9.02824 0.014089 -0.001538 0.011621 5.02055 17.48061 16.74884 -0.003184 0.018223 0.027157 2.44592 19.91939 8.47056 -0.024852 0.016473 -0.011612 3.60399 18.09056 17.10184 0.006422 -0.008321 0.002219 6.84203 1.54035 13.80074 -0.006506 0.010225 -0.000898 7.26674 0.03066 13.88627 -0.009397 0.027212 -0.009767 6.12361 6.42338 18.37594 -0.008757 -0.011219 0.002866 1.05683 8.81446 19.59241 -0.018155 0.004557 -0.006059 5.81579 7.97221 18.53076 0.002775 0.006273 -0.014224 1.24433 7.22223 19.95565 -0.063163 0.015908 0.007736 1.58040 2.22615 17.77039 0.015662 0.021050 -0.005230 0.77688 1.61165 16.54119 0.002343 -0.001450 -0.000316 3.75045 23.04325 18.38194 0.001503 0.006993 -0.007188 5.22381 22.54437 18.44642 -0.006858 0.000170 -0.002290 -1.41647 24.74891 15.24464 0.004672 -0.029006 0.028597 0.03247 25.30639 14.95996 -0.034545 0.018499 0.007090 7.56783 1.83696 16.76577 0.007400 -0.018886 -0.000226 7.20300 0.32161 16.98887 0.003145 0.018489 0.007895 6.07511 4.74765 16.74884 -0.003184 0.018223 0.027157 4.65855 5.35760 17.10184 0.006422 -0.008321 0.002219 8.86632 7.95475 9.16855 0.010990 -0.008363 0.000516 4.70386 9.92825 10.30651 0.002700 -0.004172 0.001646 5.79161 6.67268 14.08925 0.007444 0.002725 0.002905 1.90756 18.96684 11.28377 0.003062 -0.002509 0.009554 5.73997 2.69986 18.88405 -0.005223 -0.024096 -0.004592 7.81176 20.68770 9.16855 0.010990 -0.008363 0.000516 -0.84890 17.43543 16.65709 -0.003615 0.005360 0.011959 3.64930 22.66120 10.30651 0.002700 -0.004172 0.001646 2.73394 15.68373 15.30404 0.003580 0.000408 0.015283 4.73705 19.40563 14.08925 0.007444 0.002725 0.002905 2.96212 6.23389 11.28377 0.003062 -0.002509 0.009554 4.68541 15.43281 18.88405 -0.005223 -0.024096 -0.004592 1.75256 12.70777 18.99182 -0.009990 -0.000449 0.006658 0.20566 4.70247 16.65709 -0.003615 0.005360 0.011959 3.78850 2.95077 15.30404 0.003580 0.000408 0.015283 2.80712 -0.02518 18.99182 -0.009990 -0.000449 0.006658 1.58865 9.70749 10.30845 0.009585 0.010379 0.006995 7.67438 10.39521 11.13665 0.013820 -0.013172 0.009874 3.06734 6.00393 15.57731 0.004517 0.001362 0.006041 4.70431 19.68665 9.69295 0.006231 -0.003266 0.002302 2.80517 3.60481 18.32852 -0.010282 0.010835 0.010463 0.53409 22.44044 10.30845 0.009585 0.010379 0.006995 5.93381 16.12297 15.46953 -0.000890 -0.004775 0.003791 6.61982 23.12816 11.13665 0.013820 -0.013172 0.009874 -0.24305 14.92552 14.53649 0.010912 0.009834 -0.022482 2.01278 18.73688 15.57731 0.004517 0.001362 0.006041 5.75887 6.95369 9.69295 0.006231 -0.003266 0.002302 1.75061 16.33777 18.32852 -0.010282 0.010835 0.010463 4.37535 11.71148 20.04300 0.020460 0.014209 -0.004649 6.98837 3.39002 15.46953 -0.000890 -0.004775 0.003791 0.81151 2.19257 14.53649 0.010912 0.009834 -0.022482 3.32079 24.44443 20.04300 0.020460 0.014209 -0.004649 ----------------------------------------------------------------------------------- total drift: -0.057499 -0.024526 -0.058559 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2008189578 eV energy without entropy= -1371.2008189578 energy(sigma->0) = -1371.20081896 d Force = 0.9375140E-02[ 0.639E-02, 0.124E-01] d Energy = 0.9301945E-02 0.732E-04 d Force = 0.3855525E+00[ 0.394E+00, 0.377E+00] d Ewald = 0.3855521E+00 0.404E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009302 1 .order -0.009375 -0.012356 -0.006394 (g-gl).g = 0.329E-01 g.g = 0.388E-01 gl.gl = 0.332E-01 g(Force) = 0.388E-01 g(Stress)= 0.000E+00 ortho = 0.617E-02 gamma = 0.99268 trial = 0.27518 opt step = 0.57030 (harmonic = 0.57030) maximal distance =0.01096159 next E = -1371.204321 (d E = -0.01280) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3131878E-02 (-0.2239581E+00) number of electron 1120.0000005 magnetization augmentation part 70.0665505 magnetization free energy = -0.135034263181E+04 energy without entropy= -0.135034263181E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4789858E-02 (-0.5617746E-02) number of electron 1120.0000005 magnetization augmentation part 70.0708860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9676 0.9676 free energy = -0.135034742167E+04 energy without entropy= -0.135034742167E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3721175E-03 (-0.1459999E-03) number of electron 1120.0000005 magnetization augmentation part 70.0684816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 1.0267 1.9355 free energy = -0.135034704955E+04 energy without entropy= -0.135034704955E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.7384334E-04 (-0.1219722E-03) number of electron 1120.0000005 magnetization augmentation part 70.0663839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 2.2220 0.9506 0.9506 free energy = -0.135034697571E+04 energy without entropy= -0.135034697571E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.1044793E-04 (-0.2055149E-04) number of electron 1120.0000005 magnetization augmentation part 70.0663839 magnetization free energy = -0.135034696526E+04 energy without entropy= -0.135034696526E+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 -43.4207 2 -42.7722 3 -43.4207 4 -42.8383 5 -42.9474 6 -42.8942 7 -42.8579 8 -42.7722 9 -42.6272 10 -42.8383 11 -42.9474 12 -42.9655 13 -42.8942 14 -42.8579 15 -42.6272 16 -42.9655 17 -98.1159 18 -98.9151 19 -98.7203 20 -98.0240 21 -98.1159 22 -98.6193 23 -98.8779 24 -98.9151 25 -98.7203 26 -98.0240 27 -98.8270 28 -98.6193 29 -98.8779 30 -98.6564 31 -98.8270 32 -98.6564 33 -77.7266 34 -77.9297 35 -77.9433 36 -77.2493 37 -78.8198 38 -77.7266 39 -78.1802 40 -78.5436 41 -78.4181 42 -78.3997 43 -77.6009 44 -78.4322 45 -78.4010 46 -77.2970 47 -78.5764 48 -78.0048 49 -77.8644 50 -77.9297 51 -78.3236 52 -78.4728 53 -77.9433 54 -78.3072 55 -78.6363 56 -78.4572 57 -78.3126 58 -77.7483 59 -77.2493 60 -77.9272 61 -78.1723 62 -78.9101 63 -78.7126 64 -78.8166 65 -78.8085 66 -78.6165 67 -78.4406 68 -77.9428 69 -78.8198 70 -79.2206 71 -79.4224 72 -78.6419 73 -78.7255 74 -78.9530 75 -77.8414 76 -78.1802 77 -78.5436 78 -78.2263 79 -78.4181 80 -78.3997 81 -77.6009 82 -78.3574 83 -78.4322 84 -78.4010 85 -77.2970 86 -78.3847 87 -78.5764 88 -78.0048 89 -77.8644 90 -78.4853 91 -78.3236 92 -78.4728 93 -78.3346 94 -78.3072 95 -78.6363 96 -78.3757 97 -78.4572 98 -78.3126 99 -77.7483 100 -78.3101 101 -77.9272 102 -78.1723 103 -77.9716 104 -78.9101 105 -78.9128 106 -78.4418 107 -78.4800 108 -78.7126 109 -78.8166 110 -78.8085 111 -78.6278 112 -78.6165 113 -78.4406 114 -77.9428 115 -78.7734 116 -79.2206 117 -79.4224 118 -79.4204 119 -78.6419 120 -78.7255 121 -78.9530 122 -78.6548 123 -77.8414 124 -78.6241 125 -78.2263 126 -78.3574 127 -78.3847 128 -78.4853 129 -78.3346 130 -78.3757 131 -78.3101 132 -77.9716 133 -78.9128 134 -78.4418 135 -78.4800 136 -78.6278 137 -78.7734 138 -79.4204 139 -78.6548 140 -78.6241 141 -42.5915 142 -42.1192 143 -42.1275 144 -42.5390 145 -42.0153 146 -42.1103 147 -41.4280 148 -41.7603 149 -42.2153 150 -42.8977 151 -41.9328 152 -41.9501 153 -41.6774 154 -42.3344 155 -41.7720 156 -41.2081 157 -42.5915 158 -42.7881 159 -42.7726 160 -42.1192 161 -42.5098 162 -42.8595 163 -41.7087 164 -42.1817 165 -43.0382 166 -42.1586 167 -42.1538 168 -41.6610 169 -41.5213 170 -41.8336 171 -42.1275 172 -42.6224 173 -42.5390 174 -42.4745 175 -41.5144 176 -42.6018 177 -42.1046 178 -40.8239 179 -42.0153 180 -42.1103 181 -41.4280 182 -41.7307 183 -41.7603 184 -42.2153 185 -42.8977 186 -42.1026 187 -41.9328 188 -41.9501 189 -41.6774 190 -41.8925 191 -42.3344 192 -41.7720 193 -41.2081 194 -42.1846 195 -42.7881 196 -42.7726 197 -43.0590 198 -42.5098 199 -42.8595 200 -42.8771 201 -41.7087 202 -42.1817 203 -43.0382 204 -42.1829 205 -42.1586 206 -42.1538 207 -41.6610 208 -42.0179 209 -41.5213 210 -42.1806 211 -41.8336 212 -42.1942 213 -42.6224 214 -42.4745 215 -41.5144 216 -42.6018 217 -42.1046 218 -40.8239 219 -41.7307 220 -42.1026 221 -41.8925 222 -42.1846 223 -43.0590 224 -42.8771 225 -42.1829 226 -42.0179 227 -42.1806 228 -42.1942 229 -39.3446 230 -38.5722 231 -38.8370 232 -38.6755 233 -38.7616 234 -39.3446 235 -39.0593 236 -38.5722 237 -38.8126 238 -38.8370 239 -38.6755 240 -38.7616 241 -38.8142 242 -39.0593 243 -38.8126 244 -38.8142 245 -96.6060 246 -96.3913 247 -97.0746 248 -96.8439 249 -96.6468 250 -96.6060 251 -97.4216 252 -96.3913 253 -96.9848 254 -97.0746 255 -96.8439 256 -96.6468 257 -96.1643 258 -97.4216 259 -96.9848 260 -96.1643 E-fermi : -3.4229 XC(G=0): -4.2001 alpha+bet : -3.4415 Fermi energy: -3.4228681433 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0465 2.00000 2 -32.0465 2.00000 3 -31.7759 2.00000 4 -31.7759 2.00000 5 -31.5663 2.00000 6 -31.5663 2.00000 7 -31.5464 2.00000 8 -31.5464 2.00000 9 -31.5431 2.00000 10 -31.5431 2.00000 11 -31.4882 2.00000 12 -31.4882 2.00000 13 -31.4016 2.00000 14 -31.4016 2.00000 15 -31.2969 2.00000 16 -31.2969 2.00000 17 -27.3266 2.00000 18 -27.3266 2.00000 19 -27.2900 2.00000 20 -27.2899 2.00000 21 -27.1974 2.00000 22 -27.1974 2.00000 23 -27.0569 2.00000 24 -27.0569 2.00000 25 -27.0344 2.00000 26 -27.0344 2.00000 27 -26.9470 2.00000 28 -26.9470 2.00000 29 -26.4541 2.00000 30 -26.4541 2.00000 31 -26.3819 2.00000 32 -26.3819 2.00000 33 -24.1045 2.00000 34 -24.1045 2.00000 35 -24.0218 2.00000 36 -24.0218 2.00000 37 -23.9434 2.00000 38 -23.9434 2.00000 39 -23.6304 2.00000 40 -23.6290 2.00000 41 -23.5778 2.00000 42 -23.5767 2.00000 43 -23.5646 2.00000 44 -23.5635 2.00000 45 -23.5451 2.00000 46 -23.5421 2.00000 47 -23.5162 2.00000 48 -23.5143 2.00000 49 -23.4485 2.00000 50 -23.4485 2.00000 51 -23.4202 2.00000 52 -23.4189 2.00000 53 -23.4110 2.00000 54 -23.4097 2.00000 55 -23.3934 2.00000 56 -23.3925 2.00000 57 -23.3630 2.00000 58 -23.3629 2.00000 59 -23.3329 2.00000 60 -23.3325 2.00000 61 -23.3232 2.00000 62 -23.3229 2.00000 63 -23.2376 2.00000 64 -23.2371 2.00000 65 -23.2303 2.00000 66 -23.2303 2.00000 67 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-0.003685 6.46517 17.34872 8.37900 0.013881 -0.007669 -0.009893 1.38445 5.34706 20.66291 0.001177 -0.026245 0.001495 8.67591 0.27670 10.50053 -0.006336 0.023623 0.000926 7.70768 10.63989 13.67415 -0.003983 0.004604 -0.036055 -0.75717 14.96618 11.39168 0.028622 -0.030935 -0.019524 7.13886 0.30420 10.83589 -0.002746 -0.011530 -0.010761 6.17521 10.79456 13.47761 -0.000222 0.014049 0.012511 0.27387 13.98077 12.13622 -0.029345 0.004220 0.001912 1.07012 8.47441 11.81030 -0.000245 0.009922 0.004624 6.67686 17.08903 13.82860 -0.004096 -0.006098 0.007062 0.56977 1.12552 21.25688 -0.011407 -0.015789 -0.010503 1.28365 8.37431 13.35285 0.000948 -0.001676 -0.017626 6.32245 16.99391 12.30945 -0.000524 -0.009013 -0.010180 0.73592 2.57862 20.65162 0.005456 0.003489 -0.002962 2.41452 8.17482 9.02897 -0.001935 0.028949 0.025398 3.49580 7.18675 8.46890 -0.071483 0.008424 -0.002632 0.64167 24.35313 11.52446 -0.022866 -0.006698 0.008609 5.78877 14.27320 13.79785 -0.002809 0.052678 0.017454 0.28995 24.39686 13.04309 0.003320 -0.002506 -0.010409 6.20929 12.76348 13.89016 -0.013894 0.030040 -0.016728 5.06865 19.15623 18.37813 -0.007191 -0.018502 -0.000392 0.00260 21.54624 19.59078 -0.000743 0.022902 -0.004607 4.76096 20.70527 18.52869 0.016399 -0.005818 -0.005207 0.18818 19.95463 19.95654 -0.034570 0.004282 0.010509 5.95045 19.94829 11.30991 0.006406 0.000148 -0.003616 1.79975 5.42381 14.10725 -0.003600 0.002601 -0.002457 5.83398 12.95844 20.36082 -0.018038 -0.021922 0.000372 0.52700 14.95826 17.76997 0.015281 0.023740 -0.003120 6.67983 21.23990 11.85064 -0.006807 0.004712 0.000360 0.97857 4.13626 13.66445 0.008115 0.009703 0.001598 6.36144 14.28650 21.12732 -0.007654 0.053667 -0.009606 -0.27746 14.34556 16.54028 0.005893 -0.004930 0.017577 1.59275 20.56109 16.49606 0.017198 -0.015291 -0.003969 6.09464 4.89175 8.93443 0.004918 -0.002089 -0.015060 1.47781 18.27623 19.65965 0.004099 -0.035312 -0.016905 4.80472 10.30984 18.38085 -0.004536 0.015560 -0.000147 0.31519 20.79199 17.34843 0.017660 0.017104 -0.003685 7.51973 4.61576 8.37900 0.013881 -0.007669 -0.009893 0.32989 18.08001 20.66291 0.001177 -0.026245 0.001495 6.27862 9.81189 18.44608 -0.013967 0.001955 -0.004584 6.65312 23.37285 13.67415 -0.003983 0.004604 -0.036055 0.29739 2.23323 11.39168 0.028622 -0.030935 -0.019524 -0.36316 12.01323 15.25032 0.003883 -0.032126 0.027265 5.12065 23.52751 13.47761 -0.000222 0.014049 0.012511 1.32843 1.24781 12.13622 -0.029345 0.004220 0.001912 1.08323 12.57411 14.96160 -0.026859 0.032655 0.007035 0.01556 21.20737 11.81030 -0.000245 0.009922 0.004624 7.73142 4.35607 13.82860 -0.004096 -0.006098 0.007062 -0.48479 13.85848 21.25688 -0.011407 -0.015789 -0.010503 6.51440 14.57170 16.76533 0.002005 -0.020366 -0.009426 0.22910 21.10726 13.35285 0.000948 -0.001676 -0.017626 7.37701 4.26096 12.30945 -0.000524 -0.009013 -0.010180 -0.31863 15.31158 20.65162 0.005456 0.003489 -0.002962 6.14891 13.05524 16.98711 -0.005184 0.015812 -0.000903 1.35996 20.90778 9.02897 -0.001935 0.028949 0.025398 5.02074 17.48087 16.74982 -0.003679 0.018807 0.027003 2.44124 19.91971 8.46890 -0.071483 0.008424 -0.002632 3.60423 18.09099 17.10293 0.004501 -0.010029 0.001075 6.84333 1.54024 13.79785 -0.002809 0.052678 0.017454 7.26384 0.03053 13.89016 -0.013894 0.030040 -0.016728 6.12320 6.42328 18.37813 -0.007191 -0.018502 -0.000392 1.05716 8.81329 19.59078 -0.000743 0.022902 -0.004607 5.81551 7.97231 18.52869 0.016399 -0.005818 -0.005207 1.24274 7.22167 19.95654 -0.034570 0.004282 0.010509 1.58156 2.22530 17.76997 0.015281 0.023740 -0.003120 0.77710 1.61261 16.54028 0.005893 -0.004930 0.017577 3.75016 23.04279 18.38085 -0.004536 0.015560 -0.000147 5.22406 22.54485 18.44608 -0.013967 0.001955 -0.004584 -1.41772 24.74619 15.25032 0.003883 -0.032126 0.027265 0.02867 25.30707 14.96160 -0.026859 0.032655 0.007035 7.56896 1.83875 16.76533 0.002005 -0.020366 -0.009426 7.20347 0.32229 16.98711 -0.005184 0.015812 -0.000903 6.07530 4.74792 16.74982 -0.003679 0.018807 0.027003 4.65879 5.35804 17.10293 0.004501 -0.010029 0.001075 8.86810 7.95427 9.16897 0.010799 -0.011479 -0.000237 4.70525 9.92800 10.30638 0.002506 -0.004876 0.002034 5.79155 6.67299 14.08934 0.008929 0.000429 0.002164 1.90725 18.96590 11.28344 0.007172 -0.004470 0.012348 5.74035 2.69882 18.88259 -0.007789 -0.026870 -0.002948 7.81354 20.68723 9.16897 0.010799 -0.011479 -0.000237 -0.84851 17.43512 16.65690 -0.002742 0.006570 0.012868 3.65069 22.66096 10.30638 0.002506 -0.004876 0.002034 2.73578 15.68419 15.30520 0.004109 0.003504 0.014045 4.73699 19.40594 14.08934 0.008929 0.000429 0.002164 2.96181 6.23295 11.28344 0.007172 -0.004470 0.012348 4.68579 15.43177 18.88259 -0.007789 -0.026870 -0.002948 1.75302 12.70814 18.99206 -0.008914 0.000685 0.008198 0.20604 4.70216 16.65690 -0.002742 0.006570 0.012868 3.79034 2.95123 15.30520 0.004109 0.003504 0.014045 2.80758 -0.02482 18.99206 -0.008914 0.000685 0.008198 1.58930 9.70881 10.30922 0.009828 0.012708 0.007147 7.67561 10.39599 11.13764 0.013013 -0.012245 0.009118 3.06711 6.00377 15.57839 0.005263 0.001618 0.006873 4.70452 19.68574 9.69251 0.004524 -0.003041 0.000197 2.80535 3.60415 18.32995 -0.012360 0.010066 0.009229 0.53474 22.44177 10.30922 0.009828 0.012708 0.007147 5.93508 16.12500 15.46976 -0.000795 -0.005499 0.004902 6.62105 23.12895 11.13764 0.013013 -0.012245 0.009118 -0.24078 14.92704 14.53585 0.009947 0.006743 -0.022384 2.01255 18.73672 15.57839 0.005263 0.001618 0.006873 5.75908 6.95278 9.69251 0.004524 -0.003041 0.000197 1.75079 16.33711 18.32995 -0.012360 0.010066 0.009229 4.37613 11.71372 20.04378 0.021002 0.013305 -0.006184 6.98964 3.39205 15.46976 -0.000795 -0.005499 0.004902 0.81378 2.19409 14.53585 0.009947 0.006743 -0.022384 3.32157 24.44668 20.04378 0.021002 0.013305 -0.006184 ----------------------------------------------------------------------------------- total drift: -0.042998 0.038443 -0.042891 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2045267632 eV energy without entropy= -1371.2045267632 energy(sigma->0) = -1371.20452676 d Force = 0.3737256E-02[ 0.617E-03, 0.686E-02] d Energy = 0.3707805E-02 0.295E-04 d Force = 0.4321520E+00[ 0.442E+00, 0.422E+00] d Ewald = 0.4321561E+00-0.417E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2471603E-03 (-0.2365395E+00) number of electron 1120.0000008 magnetization augmentation part 70.0670739 magnetization free energy = -0.135034672855E+04 energy without entropy= -0.135034672855E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5138624E-02 (-0.5839427E-02) number of electron 1120.0000008 magnetization augmentation part 70.0681746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9876 0.9876 free energy = -0.135035186717E+04 energy without entropy= -0.135035186717E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3319956E-03 (-0.1414764E-03) number of electron 1120.0000008 magnetization augmentation part 70.0671223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 1.0153 1.8530 free energy = -0.135035153518E+04 energy without entropy= -0.135035153518E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7192405E-04 (-0.9960397E-04) number of electron 1120.0000008 magnetization augmentation part 70.0671223 magnetization free energy = -0.135035146325E+04 energy without entropy= -0.135035146325E+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 -43.4148 2 -42.7711 3 -43.4148 4 -42.8319 5 -42.9468 6 -42.8962 7 -42.8511 8 -42.7711 9 -42.6289 10 -42.8319 11 -42.9468 12 -42.9662 13 -42.8962 14 -42.8511 15 -42.6289 16 -42.9662 17 -98.1209 18 -98.9112 19 -98.7212 20 -98.0195 21 -98.1209 22 -98.6175 23 -98.8747 24 -98.9112 25 -98.7212 26 -98.0195 27 -98.8301 28 -98.6175 29 -98.8747 30 -98.6541 31 -98.8301 32 -98.6541 33 -77.7237 34 -77.9249 35 -77.9414 36 -77.2782 37 -78.8220 38 -77.7237 39 -78.1795 40 -78.5337 41 -78.4140 42 -78.4018 43 -77.5946 44 -78.4311 45 -78.3880 46 -77.2931 47 -78.5693 48 -78.0152 49 -77.8611 50 -77.9249 51 -78.3163 52 -78.4597 53 -77.9414 54 -78.3050 55 -78.6293 56 -78.4535 57 -78.3144 58 -77.7494 59 -77.2782 60 -77.9354 61 -78.1881 62 -78.9052 63 -78.7137 64 -78.8146 65 -78.8052 66 -78.6128 67 -78.4443 68 -77.9369 69 -78.8220 70 -79.2126 71 -79.4232 72 -78.6416 73 -78.7238 74 -78.9465 75 -77.8451 76 -78.1795 77 -78.5337 78 -78.2179 79 -78.4140 80 -78.4018 81 -77.5946 82 -78.3611 83 -78.4311 84 -78.3880 85 -77.2931 86 -78.3801 87 -78.5693 88 -78.0152 89 -77.8611 90 -78.4902 91 -78.3163 92 -78.4597 93 -78.3301 94 -78.3050 95 -78.6293 96 -78.3735 97 -78.4535 98 -78.3144 99 -77.7494 100 -78.3189 101 -77.9354 102 -78.1881 103 -77.9778 104 -78.9052 105 -78.9096 106 -78.4449 107 -78.4838 108 -78.7137 109 -78.8146 110 -78.8052 111 -78.6276 112 -78.6128 113 -78.4443 114 -77.9369 115 -78.7789 116 -79.2126 117 -79.4232 118 -79.4190 119 -78.6416 120 -78.7238 121 -78.9465 122 -78.6583 123 -77.8451 124 -78.6251 125 -78.2179 126 -78.3611 127 -78.3801 128 -78.4902 129 -78.3301 130 -78.3735 131 -78.3189 132 -77.9778 133 -78.9096 134 -78.4449 135 -78.4838 136 -78.6276 137 -78.7789 138 -79.4190 139 -78.6583 140 -78.6251 141 -42.5909 142 -42.1005 143 -42.1197 144 -42.5366 145 -42.0187 146 -42.1165 147 -41.4191 148 -41.7593 149 -42.2121 150 -42.8892 151 -41.9242 152 -41.9539 153 -41.6674 154 -42.3344 155 -41.7837 156 -41.1867 157 -42.5909 158 -42.7756 159 -42.7792 160 -42.1005 161 -42.5019 162 -42.8609 163 -41.7093 164 -42.1784 165 -43.0364 166 -42.1602 167 -42.1499 168 -41.6570 169 -41.5204 170 -41.8439 171 -42.1197 172 -42.6109 173 -42.5366 174 -42.4832 175 -41.5108 176 -42.6090 177 -42.1077 178 -40.8363 179 -42.0187 180 -42.1165 181 -41.4191 182 -41.7228 183 -41.7593 184 -42.2121 185 -42.8892 186 -42.1020 187 -41.9242 188 -41.9539 189 -41.6674 190 -41.9042 191 -42.3344 192 -41.7837 193 -41.1867 194 -42.1909 195 -42.7756 196 -42.7792 197 -43.0580 198 -42.5019 199 -42.8609 200 -42.8744 201 -41.7093 202 -42.1784 203 -43.0364 204 -42.1892 205 -42.1602 206 -42.1499 207 -41.6570 208 -42.0146 209 -41.5204 210 -42.1854 211 -41.8439 212 -42.1972 213 -42.6109 214 -42.4832 215 -41.5108 216 -42.6090 217 -42.1077 218 -40.8363 219 -41.7228 220 -42.1020 221 -41.9042 222 -42.1909 223 -43.0580 224 -42.8744 225 -42.1892 226 -42.0146 227 -42.1854 228 -42.1972 229 -39.3467 230 -38.5769 231 -38.8386 232 -38.6737 233 -38.7617 234 -39.3467 235 -39.0573 236 -38.5769 237 -38.8124 238 -38.8386 239 -38.6737 240 -38.7617 241 -38.8147 242 -39.0573 243 -38.8124 244 -38.8147 245 -96.6083 246 -96.3931 247 -97.0756 248 -96.8428 249 -96.6473 250 -96.6083 251 -97.4224 252 -96.3931 253 -96.9840 254 -97.0756 255 -96.8428 256 -96.6473 257 -96.1640 258 -97.4224 259 -96.9840 260 -96.1640 E-fermi : -3.4232 XC(G=0): -4.1990 alpha+bet : -3.4415 Fermi energy: -3.4232193612 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0486 2.00000 2 -32.0486 2.00000 3 -31.7740 2.00000 4 -31.7740 2.00000 5 -31.5678 2.00000 6 -31.5678 2.00000 7 -31.5463 2.00000 8 -31.5463 2.00000 9 -31.5434 2.00000 10 -31.5434 2.00000 11 -31.4884 2.00000 12 -31.4884 2.00000 13 -31.3999 2.00000 14 -31.3999 2.00000 15 -31.3015 2.00000 16 -31.3015 2.00000 17 -27.3222 2.00000 18 -27.3222 2.00000 19 -27.2815 2.00000 20 -27.2815 2.00000 21 -27.2006 2.00000 22 -27.2006 2.00000 23 -27.0548 2.00000 24 -27.0548 2.00000 25 -27.0290 2.00000 26 -27.0290 2.00000 27 -26.9491 2.00000 28 -26.9491 2.00000 29 -26.4581 2.00000 30 -26.4581 2.00000 31 -26.3836 2.00000 32 -26.3836 2.00000 33 -24.1031 2.00000 34 -24.1031 2.00000 35 -24.0260 2.00000 36 -24.0260 2.00000 37 -23.9364 2.00000 38 -23.9364 2.00000 39 -23.6238 2.00000 40 -23.6221 2.00000 41 -23.5821 2.00000 42 -23.5805 2.00000 43 -23.5610 2.00000 44 -23.5596 2.00000 45 -23.5416 2.00000 46 -23.5386 2.00000 47 -23.5101 2.00000 48 -23.5084 2.00000 49 -23.4437 2.00000 50 -23.4437 2.00000 51 -23.4191 2.00000 52 -23.4178 2.00000 53 -23.4095 2.00000 54 -23.4082 2.00000 55 -23.3905 2.00000 56 -23.3898 2.00000 57 -23.3656 2.00000 58 -23.3655 2.00000 59 -23.3276 2.00000 60 -23.3272 2.00000 61 -23.3238 2.00000 62 -23.3235 2.00000 63 -23.2375 2.00000 64 -23.2370 2.00000 65 -23.2277 2.00000 66 -23.2277 2.00000 67 -23.2149 2.00000 68 -23.2149 2.00000 69 -23.1607 2.00000 70 -23.1604 2.00000 71 -23.1201 2.00000 72 -23.1200 2.00000 73 -23.0801 2.00000 74 -23.0800 2.00000 75 -23.0764 2.00000 76 -23.0759 2.00000 77 -23.0560 2.00000 78 -23.0551 2.00000 79 -23.0195 2.00000 80 -23.0194 2.00000 81 -23.0167 2.00000 82 -23.0164 2.00000 83 -22.9846 2.00000 84 -22.9844 2.00000 85 -22.9680 2.00000 86 -22.9678 2.00000 87 -22.9344 2.00000 88 -22.9339 2.00000 89 -22.9080 2.00000 90 -22.9080 2.00000 91 -22.8870 2.00000 92 -22.8864 2.00000 93 -22.8592 2.00000 94 -22.8588 2.00000 95 -22.8426 2.00000 96 -22.8424 2.00000 97 -22.8130 2.00000 98 -22.8130 2.00000 99 -22.7862 2.00000 100 -22.7861 2.00000 101 -22.7596 2.00000 102 -22.7596 2.00000 103 -22.7455 2.00000 104 -22.7454 2.00000 105 -22.7038 2.00000 106 -22.7037 2.00000 107 -22.6705 2.00000 108 -22.6704 2.00000 109 -22.5304 2.00000 110 -22.5304 2.00000 111 -22.4954 2.00000 112 -22.4952 2.00000 113 -22.3686 2.00000 114 -22.3686 2.00000 115 -22.3098 2.00000 116 -22.3098 2.00000 117 -22.2919 2.00000 118 -22.2919 2.00000 119 -22.1751 2.00000 120 -22.1751 2.00000 121 -22.1107 2.00000 122 -22.1107 2.00000 123 -22.0757 2.00000 124 -22.0756 2.00000 125 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0.000802 7.70585 10.64492 13.67062 -0.019720 0.006507 -0.026440 -0.75934 14.96438 11.38819 0.007929 -0.012994 -0.018743 7.13969 0.30151 10.83468 0.045652 0.038513 -0.030398 6.17209 10.79529 13.47815 -0.003300 0.014431 0.010332 0.26788 13.97933 12.13625 -0.022112 0.005442 0.000634 1.07021 8.47506 11.81009 0.000357 0.010545 0.004525 6.67731 17.08947 13.82887 -0.002196 -0.003242 0.003222 0.56850 1.12299 21.25606 -0.018977 -0.003855 0.009753 1.28451 8.37461 13.35211 0.003990 0.003997 -0.006323 6.32396 16.99367 12.30923 0.002342 -0.006260 -0.005012 0.73762 2.57885 20.65120 -0.005551 -0.007076 0.016255 2.41336 8.17571 9.03010 -0.012111 0.012286 0.024099 3.49002 7.18720 8.46720 -0.048913 -0.006234 -0.011409 0.64192 24.35278 11.52450 -0.026751 -0.005379 0.027136 5.79000 14.27394 13.79527 -0.011823 0.012437 -0.003695 0.28980 24.39768 13.04465 0.003260 -0.007903 -0.020172 6.20620 12.76384 13.89373 0.014070 -0.004968 0.006078 5.06813 19.15584 18.38028 0.002920 -0.002373 0.008610 0.00292 21.54545 19.58909 0.011245 0.030136 -0.002253 4.76095 20.70528 18.52657 0.017228 -0.001735 -0.001953 0.18605 19.95415 19.95759 -0.001119 -0.008821 0.013820 5.95083 19.94832 11.30904 -0.002150 -0.002565 -0.012432 1.79978 5.42466 14.10753 0.010897 0.011365 0.012265 5.83551 12.96018 20.36265 -0.000400 -0.005877 -0.002160 0.52839 14.95780 17.76950 0.001367 0.010342 -0.004055 6.67970 21.24019 11.85061 -0.006866 0.000243 -0.000064 0.97944 4.13764 13.66373 0.009373 0.012706 0.000997 6.36098 14.29243 21.12408 -0.000032 0.045780 -0.023521 -0.27716 14.34643 16.53967 0.005987 -0.006875 0.019235 1.59203 20.56051 16.49519 0.006182 -0.001276 0.008302 6.09569 4.89104 8.93200 0.000961 -0.001109 -0.010888 1.47692 18.27622 19.65912 -0.001968 -0.023731 -0.002582 4.80436 10.30964 18.37978 -0.013954 0.027630 0.009863 0.31623 20.79357 17.35042 0.012266 0.011578 -0.003343 7.52049 4.61388 8.37830 0.027424 0.000762 -0.015627 0.32975 18.07996 20.66396 0.041781 0.014197 -0.012246 6.27864 9.81240 18.44568 -0.011444 0.004511 0.000732 6.65129 23.37788 13.67062 -0.019720 0.006507 -0.026440 0.29521 2.23142 11.38819 0.007929 -0.012994 -0.018743 -0.36434 12.01002 15.25637 -0.005941 -0.033090 0.028193 5.11753 23.52824 13.47815 -0.003300 0.014431 0.010332 1.32244 1.24638 12.13625 -0.022112 0.005442 0.000634 1.07904 12.57531 14.96333 -0.030712 0.020659 0.006815 0.01565 21.20802 11.81009 0.000357 0.010545 0.004525 7.73187 4.35652 13.82887 -0.002196 -0.003242 0.003222 -0.48606 13.85595 21.25606 -0.018977 -0.003855 0.009753 6.51554 14.57314 16.76474 0.000124 -0.009389 -0.021077 0.22995 21.10757 13.35211 0.003990 0.003997 -0.006323 7.37851 4.26071 12.30923 0.002342 -0.006260 -0.005012 -0.31694 15.31180 20.65120 -0.005551 -0.007076 0.016255 6.14930 13.05617 16.98535 0.000797 0.029527 0.004850 1.35880 20.90866 9.03010 -0.012111 0.012286 0.024099 5.02086 17.48144 16.75123 0.004460 0.014437 0.017269 2.43546 19.92015 8.46720 -0.048913 -0.006234 -0.011409 3.60454 18.09126 17.10404 -0.002562 -0.009271 -0.001434 6.84456 1.54098 13.79527 -0.011823 0.012437 -0.003695 7.26076 0.03089 13.89373 0.014070 -0.004968 0.006078 6.12269 6.42288 18.38028 0.002920 -0.002373 0.008610 1.05748 8.81250 19.58909 0.011245 0.030136 -0.002253 5.81551 7.97232 18.52657 0.017228 -0.001735 -0.001953 1.24061 7.22119 19.95759 -0.001119 -0.008821 0.013820 1.58295 2.22484 17.76950 0.001367 0.010342 -0.004055 0.77740 1.61347 16.53967 0.005987 -0.006875 0.019235 3.74980 23.04259 18.37978 -0.013954 0.027630 0.009863 5.22408 22.54536 18.44568 -0.011444 0.004511 0.000732 -1.41890 24.74297 15.25637 -0.005941 -0.033090 0.028193 0.02448 25.30826 14.96333 -0.030712 0.020659 0.006815 7.57010 1.84018 16.76474 0.000124 -0.009389 -0.021077 7.20386 0.32322 16.98535 0.000797 0.029527 0.004850 6.07542 4.74848 16.75123 0.004460 0.014437 0.017269 4.65910 5.35831 17.10404 -0.002562 -0.009271 -0.001434 8.87004 7.95361 9.16938 0.011748 -0.009961 -0.000044 4.70667 9.92768 10.30629 0.001384 -0.006878 0.005681 5.79162 6.67330 14.08946 0.012452 0.001391 0.003534 1.90706 18.96490 11.28331 0.007422 -0.005247 0.012772 5.74060 2.69736 18.88111 -0.007206 -0.028921 -0.003947 7.81548 20.68657 9.16938 0.011748 -0.009961 -0.000044 -0.84818 17.43491 16.65691 -0.002608 0.008777 0.013410 3.65211 22.66063 10.30629 0.001384 -0.006878 0.005681 2.73767 15.68470 15.30658 0.002066 0.003372 0.013748 4.73706 19.40626 14.08946 0.012452 0.001391 0.003534 2.96162 6.23195 11.28331 0.007422 -0.005247 0.012772 4.68604 15.43031 18.88111 -0.007206 -0.028921 -0.003947 1.75333 12.70851 18.99243 -0.008400 0.000924 0.009002 0.20638 4.70196 16.65691 -0.002608 0.008777 0.013410 3.79223 2.95174 15.30658 0.002066 0.003372 0.013748 2.80789 -0.02444 18.99243 -0.008400 0.000924 0.009002 1.59010 9.71033 10.31010 0.011270 0.012196 0.004129 7.67704 10.39658 11.13876 0.011650 -0.011736 0.007653 3.06697 6.00363 15.57958 0.008674 0.002549 0.007062 4.70480 19.68478 9.69207 0.003785 -0.001697 -0.000177 2.80533 3.60366 18.33151 -0.013238 0.008455 0.006425 0.53554 22.44328 10.31010 0.011270 0.012196 0.004129 5.93632 16.12693 15.47007 -0.002263 -0.007832 0.004651 6.62248 23.12953 11.13876 0.011650 -0.011736 0.007653 -0.23837 14.92865 14.53485 0.007508 0.003857 -0.019696 2.01241 18.73659 15.57958 0.008674 0.002549 0.007062 5.75936 6.95183 9.69207 0.003785 -0.001697 -0.000177 1.75077 16.33662 18.33151 -0.013238 0.008455 0.006425 4.37724 11.71616 20.04445 0.022795 0.013772 -0.006748 6.99088 3.39397 15.47007 -0.002263 -0.007832 0.004651 0.81619 2.19570 14.53485 0.007508 0.003857 -0.019696 3.32268 24.44911 20.04445 0.022795 0.013772 -0.006748 ----------------------------------------------------------------------------------- total drift: -0.169113 0.026245 -0.170451 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2109323040 eV energy without entropy= -1371.2109323040 energy(sigma->0) = -1371.21093230 d Force = 0.5854042E-02[ 0.267E-02, 0.904E-02] d Energy = 0.6405541E-02-0.551E-03 d Force =-0.1028308E+02[-0.103E+02,-0.103E+02] d Ewald =-0.1028307E+02-0.958E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006406 1 .order -0.005854 -0.009036 -0.002672 (g-gl).g = 0.339E-01 g.g = 0.252E-01 gl.gl = 0.388E-01 g(Force) = 0.252E-01 g(Stress)= 0.000E+00 ortho = 0.209E-02 gamma = 0.87341 trial = 0.33421 opt step = 0.41913 (harmonic = 0.47450) maximal distance =0.00758753 next E = -1371.211281 (d E = -0.00675) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.1228184E-03 (-0.1551877E-01) number of electron 1120.0000009 magnetization augmentation part 70.0665048 magnetization free energy = -0.135035141236E+04 energy without entropy= -0.135035141236E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3408319E-03 (-0.4114151E-03) number of electron 1120.0000009 magnetization augmentation part 70.0668437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0253 1.0253 free energy = -0.135035175319E+04 energy without entropy= -0.135035175319E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2172712E-04 (-0.9889682E-05) number of electron 1120.0000009 magnetization augmentation part 70.0668437 magnetization free energy = -0.135035173146E+04 energy without entropy= -0.135035173146E+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 -43.4127 2 -42.7707 3 -43.4127 4 -42.8298 5 -42.9468 6 -42.8965 7 -42.8488 8 -42.7707 9 -42.6292 10 -42.8298 11 -42.9468 12 -42.9664 13 -42.8965 14 -42.8488 15 -42.6292 16 -42.9664 17 -98.1224 18 -98.9099 19 -98.7203 20 -98.0193 21 -98.1224 22 -98.6177 23 -98.8729 24 -98.9099 25 -98.7203 26 -98.0193 27 -98.8309 28 -98.6177 29 -98.8729 30 -98.6533 31 -98.8309 32 -98.6533 33 -77.7216 34 -77.9242 35 -77.9400 36 -77.2871 37 -78.8237 38 -77.7216 39 -78.1778 40 -78.5256 41 -78.4137 42 -78.4093 43 -77.5893 44 -78.4289 45 -78.3866 46 -77.2969 47 -78.5672 48 -78.0111 49 -77.8584 50 -77.9242 51 -78.3142 52 -78.4579 53 -77.9400 54 -78.3053 55 -78.6264 56 -78.4524 57 -78.3123 58 -77.7472 59 -77.2871 60 -77.9382 61 -78.1940 62 -78.9026 63 -78.7129 64 -78.8155 65 -78.8080 66 -78.6127 67 -78.4476 68 -77.9357 69 -78.8237 70 -79.2096 71 -79.4238 72 -78.6407 73 -78.7239 74 -78.9432 75 -77.8509 76 -78.1778 77 -78.5256 78 -78.2162 79 -78.4137 80 -78.4093 81 -77.5893 82 -78.3663 83 -78.4289 84 -78.3866 85 -77.2969 86 -78.3832 87 -78.5672 88 -78.0111 89 -77.8584 90 -78.4851 91 -78.3142 92 -78.4579 93 -78.3269 94 -78.3053 95 -78.6264 96 -78.3723 97 -78.4524 98 -78.3123 99 -77.7472 100 -78.3191 101 -77.9382 102 -78.1940 103 -77.9807 104 -78.9026 105 -78.9093 106 -78.4455 107 -78.4852 108 -78.7129 109 -78.8155 110 -78.8080 111 -78.6264 112 -78.6127 113 -78.4476 114 -77.9357 115 -78.7808 116 -79.2096 117 -79.4238 118 -79.4178 119 -78.6407 120 -78.7239 121 -78.9432 122 -78.6575 123 -77.8509 124 -78.6270 125 -78.2162 126 -78.3663 127 -78.3832 128 -78.4851 129 -78.3269 130 -78.3723 131 -78.3191 132 -77.9807 133 -78.9093 134 -78.4455 135 -78.4852 136 -78.6264 137 -78.7808 138 -79.4178 139 -78.6575 140 -78.6270 141 -42.5910 142 -42.0954 143 -42.1172 144 -42.5353 145 -42.0201 146 -42.1185 147 -41.4159 148 -41.7591 149 -42.2107 150 -42.8872 151 -41.9219 152 -41.9546 153 -41.6644 154 -42.3339 155 -41.7869 156 -41.1802 157 -42.5910 158 -42.7710 159 -42.7811 160 -42.0954 161 -42.5004 162 -42.8604 163 -41.7096 164 -42.1778 165 -43.0355 166 -42.1605 167 -42.1486 168 -41.6550 169 -41.5217 170 -41.8458 171 -42.1172 172 -42.6067 173 -42.5353 174 -42.4858 175 -41.5096 176 -42.6108 177 -42.1089 178 -40.8396 179 -42.0201 180 -42.1185 181 -41.4159 182 -41.7205 183 -41.7591 184 -42.2107 185 -42.8872 186 -42.1019 187 -41.9219 188 -41.9546 189 -41.6644 190 -41.9074 191 -42.3339 192 -41.7869 193 -41.1802 194 -42.1926 195 -42.7710 196 -42.7811 197 -43.0581 198 -42.5004 199 -42.8604 200 -42.8721 201 -41.7096 202 -42.1778 203 -43.0355 204 -42.1918 205 -42.1605 206 -42.1486 207 -41.6550 208 -42.0133 209 -41.5217 210 -42.1870 211 -41.8458 212 -42.1983 213 -42.6067 214 -42.4858 215 -41.5096 216 -42.6108 217 -42.1089 218 -40.8396 219 -41.7205 220 -42.1019 221 -41.9074 222 -42.1926 223 -43.0581 224 -42.8721 225 -42.1918 226 -42.0133 227 -42.1870 228 -42.1983 229 -39.3479 230 -38.5789 231 -38.8393 232 -38.6733 233 -38.7619 234 -39.3479 235 -39.0566 236 -38.5789 237 -38.8123 238 -38.8393 239 -38.6733 240 -38.7619 241 -38.8147 242 -39.0566 243 -38.8123 244 -38.8147 245 -96.6092 246 -96.3938 247 -97.0756 248 -96.8429 249 -96.6473 250 -96.6092 251 -97.4227 252 -96.3938 253 -96.9832 254 -97.0756 255 -96.8429 256 -96.6473 257 -96.1632 258 -97.4227 259 -96.9832 260 -96.1632 E-fermi : -3.4240 XC(G=0): -4.1994 alpha+bet : -3.4415 Fermi energy: -3.4239717430 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0497 2.00000 2 -32.0497 2.00000 3 -31.7733 2.00000 4 -31.7733 2.00000 5 -31.5686 2.00000 6 -31.5686 2.00000 7 -31.5463 2.00000 8 -31.5463 2.00000 9 -31.5435 2.00000 10 -31.5435 2.00000 11 -31.4886 2.00000 12 -31.4886 2.00000 13 -31.3995 2.00000 14 -31.3995 2.00000 15 -31.3035 2.00000 16 -31.3035 2.00000 17 -27.3207 2.00000 18 -27.3207 2.00000 19 -27.2785 2.00000 20 -27.2785 2.00000 21 -27.2014 2.00000 22 -27.2014 2.00000 23 -27.0541 2.00000 24 -27.0541 2.00000 25 -27.0271 2.00000 26 -27.0271 2.00000 27 -26.9498 2.00000 28 -26.9497 2.00000 29 -26.4594 2.00000 30 -26.4594 2.00000 31 -26.3840 2.00000 32 -26.3840 2.00000 33 -24.1020 2.00000 34 -24.1020 2.00000 35 -24.0270 2.00000 36 -24.0270 2.00000 37 -23.9341 2.00000 38 -23.9341 2.00000 39 -23.6213 2.00000 40 -23.6194 2.00000 41 -23.5834 2.00000 42 -23.5815 2.00000 43 -23.5600 2.00000 44 -23.5585 2.00000 45 -23.5408 2.00000 46 -23.5378 2.00000 47 -23.5078 2.00000 48 -23.5060 2.00000 49 -23.4429 2.00000 50 -23.4429 2.00000 51 -23.4186 2.00000 52 -23.4173 2.00000 53 -23.4094 2.00000 54 -23.4080 2.00000 55 -23.3898 2.00000 56 -23.3892 2.00000 57 -23.3668 2.00000 58 -23.3667 2.00000 59 -23.3272 2.00000 60 -23.3268 2.00000 61 -23.3237 2.00000 62 -23.3234 2.00000 63 -23.2372 2.00000 64 -23.2368 2.00000 65 -23.2265 2.00000 66 -23.2264 2.00000 67 -23.2166 2.00000 68 -23.2165 2.00000 69 -23.1611 2.00000 70 -23.1608 2.00000 71 -23.1193 2.00000 72 -23.1191 2.00000 73 -23.0785 2.00000 74 -23.0784 2.00000 75 -23.0704 2.00000 76 -23.0702 2.00000 77 -23.0526 2.00000 78 -23.0518 2.00000 79 -23.0216 2.00000 80 -23.0212 2.00000 81 -23.0175 2.00000 82 -23.0168 2.00000 83 -22.9856 2.00000 84 -22.9854 2.00000 85 -22.9701 2.00000 86 -22.9700 2.00000 87 -22.9337 2.00000 88 -22.9333 2.00000 89 -22.9063 2.00000 90 -22.9063 2.00000 91 -22.8875 2.00000 92 -22.8868 2.00000 93 -22.8582 2.00000 94 -22.8578 2.00000 95 -22.8411 2.00000 96 -22.8410 2.00000 97 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0.013664 0.015165 6.89046 0.22767 20.36311 0.003148 -0.002939 -0.002873 7.73423 8.50730 11.85060 -0.007385 -0.000743 -0.000319 -0.07489 16.87094 13.66355 0.009302 0.013543 0.000778 7.41542 1.56098 21.12326 0.002591 0.042890 -0.028476 2.64640 7.82741 16.49498 0.002821 0.002612 0.011199 5.04139 17.62382 8.93138 -0.000455 -0.001368 -0.010103 2.53125 5.54326 19.65898 -0.003628 -0.020659 0.000868 1.37106 8.06102 17.35093 0.010051 0.010325 -0.003622 6.46613 17.34636 8.37813 0.029916 0.001963 -0.017200 1.38428 5.34699 20.66423 0.050991 0.024031 -0.015245 8.67798 0.27837 10.49975 -0.016557 0.037833 0.000641 7.70539 10.64620 13.66972 -0.023833 0.006922 -0.024464 -0.75990 14.96392 11.38730 0.002751 -0.009012 -0.018498 7.13990 0.30082 10.83437 0.056917 0.051388 -0.035221 6.17130 10.79547 13.47828 -0.004771 0.014878 0.010054 0.26636 13.97897 12.13625 -0.021100 0.005642 0.000359 1.07023 8.47523 11.81004 -0.000076 0.010748 0.004842 6.67743 17.08959 13.82894 -0.001946 -0.002273 0.002188 0.56818 1.12235 21.25586 -0.021455 -0.000769 0.015352 1.28472 8.37469 13.35192 0.004157 0.005824 -0.003444 6.32434 16.99360 12.30918 0.002352 -0.005752 -0.003994 0.73805 2.57890 20.65109 -0.009143 -0.009106 0.021591 2.41306 8.17593 9.03039 -0.016175 0.005591 0.023462 3.48855 7.18731 8.46677 -0.045698 -0.010568 -0.013176 0.64198 24.35269 11.52451 -0.028407 -0.004954 0.031770 5.79031 14.27413 13.79462 -0.014875 0.002493 -0.008941 0.28976 24.39788 13.04505 0.002527 -0.009261 -0.022357 6.20541 12.76393 13.89464 0.020129 -0.013481 0.011378 5.06800 19.15574 18.38083 0.004872 0.001804 0.010872 0.00300 21.54525 19.58866 0.013400 0.031201 -0.001635 4.76095 20.70528 18.52603 0.017096 -0.000749 -0.000923 0.18551 19.95402 19.95785 0.006805 -0.012068 0.014470 5.95093 19.94832 11.30882 -0.004568 -0.003080 -0.014682 1.79979 5.42488 14.10760 0.013393 0.013664 0.015165 5.83590 12.96062 20.36311 0.003148 -0.002939 -0.002873 0.52874 14.95768 17.76938 -0.002451 0.007373 -0.004345 6.67967 21.24026 11.85060 -0.007385 -0.000743 -0.000319 0.97966 4.13799 13.66355 0.009302 0.013543 0.000778 6.36087 14.29394 21.12326 0.002591 0.042890 -0.028476 -0.27708 14.34665 16.53951 0.005598 -0.007241 0.019480 1.59184 20.56036 16.49498 0.002821 0.002612 0.011199 6.09595 4.89087 8.93138 -0.000455 -0.001368 -0.010103 1.47669 18.27621 19.65898 -0.003628 -0.020659 0.000868 4.80427 10.30959 18.37951 -0.016533 0.030563 0.011883 0.31650 20.79398 17.35093 0.010051 0.010325 -0.003622 7.52069 4.61341 8.37813 0.029916 0.001963 -0.017200 0.32972 18.07995 20.66423 0.050991 0.024031 -0.015245 6.27864 9.81253 18.44557 -0.011463 0.005305 0.001786 6.65083 23.37916 13.66972 -0.023833 0.006922 -0.024464 0.29466 2.23096 11.38730 0.002751 -0.009012 -0.018498 -0.36464 12.00920 15.25790 -0.008577 -0.033497 0.028256 5.11674 23.52843 13.47828 -0.004771 0.014878 0.010054 1.32091 1.24601 12.13625 -0.021100 0.005642 0.000359 1.07797 12.57561 14.96377 -0.031886 0.018519 0.007023 0.01567 21.20818 11.81004 -0.000076 0.010748 0.004842 7.73199 4.35663 13.82894 -0.001946 -0.002273 0.002188 -0.48638 13.85530 21.25586 -0.021455 -0.000769 0.015352 6.51584 14.57350 16.76459 -0.000620 -0.006848 -0.023911 0.23017 21.10764 13.35192 0.004157 0.005824 -0.003444 7.37890 4.26065 12.30918 0.002352 -0.005752 -0.003994 -0.31651 15.31186 20.65109 -0.009143 -0.009106 0.021591 6.14939 13.05641 16.98491 0.001708 0.033219 0.005703 1.35850 20.90889 9.03039 -0.016175 0.005591 0.023462 5.02089 17.48158 16.75159 0.005739 0.013467 0.015579 2.43399 19.92027 8.46677 -0.045698 -0.010568 -0.013176 3.60462 18.09133 17.10432 -0.004534 -0.009272 -0.001571 6.84487 1.54117 13.79462 -0.014875 0.002493 -0.008941 7.25997 0.03098 13.89464 0.020129 -0.013481 0.011378 6.12256 6.42278 18.38083 0.004872 0.001804 0.010872 1.05756 8.81230 19.58866 0.013400 0.031201 -0.001635 5.81551 7.97233 18.52603 0.017096 -0.000749 -0.000923 1.24007 7.22107 19.95785 0.006805 -0.012068 0.014470 1.58330 2.22473 17.76938 -0.002451 0.007373 -0.004345 0.77748 1.61369 16.53951 0.005598 -0.007241 0.019480 3.74971 23.04254 18.37951 -0.016533 0.030563 0.011883 5.22408 22.54549 18.44557 -0.011463 0.005305 0.001786 -1.41920 24.74216 15.25790 -0.008577 -0.033497 0.028256 0.02341 25.30857 14.96377 -0.031886 0.018519 0.007023 7.57039 1.84055 16.76459 -0.000620 -0.006848 -0.023911 7.20395 0.32345 16.98491 0.001708 0.033219 0.005703 6.07545 4.74863 16.75159 0.005739 0.013467 0.015579 4.65918 5.35838 17.10432 -0.004534 -0.009272 -0.001571 8.87054 7.95345 9.16949 0.010486 -0.010536 0.000927 4.70703 9.92760 10.30626 0.000306 -0.007640 0.007039 5.79164 6.67338 14.08949 0.012805 0.002184 0.004047 1.90702 18.96465 11.28328 0.008176 -0.004018 0.012768 5.74066 2.69698 18.88073 -0.008097 -0.029617 -0.004587 7.81598 20.68640 9.16949 0.010486 -0.010536 0.000927 -0.84809 17.43486 16.65691 -0.003114 0.008350 0.014005 3.65247 22.66055 10.30626 0.000306 -0.007640 0.007039 2.73815 15.68483 15.30693 0.002731 0.003482 0.014432 4.73708 19.40634 14.08949 0.012805 0.002184 0.004047 2.96157 6.23169 11.28328 0.008176 -0.004018 0.012768 4.68610 15.42994 18.88073 -0.008097 -0.029617 -0.004587 1.75341 12.70861 18.99252 -0.008555 0.001248 0.008313 0.20647 4.70191 16.65691 -0.003114 0.008350 0.014005 3.79271 2.95187 15.30693 0.002731 0.003482 0.014432 2.80797 -0.02435 18.99252 -0.008555 0.001248 0.008313 1.59030 9.71072 10.31032 0.012282 0.014218 0.004232 7.67740 10.39672 11.13905 0.012407 -0.010839 0.008530 3.06693 6.00360 15.57989 0.008889 0.002600 0.009233 4.70487 19.68454 9.69196 0.003400 -0.002791 -0.001045 2.80533 3.60354 18.33191 -0.013958 0.007183 0.008393 0.53574 22.44367 10.31032 0.012282 0.014218 0.004232 5.93663 16.12741 15.47015 -0.001374 -0.004914 0.005254 6.62284 23.12968 11.13905 0.012407 -0.010839 0.008530 -0.23776 14.92906 14.53460 0.009613 0.005758 -0.020748 2.01237 18.73655 15.57989 0.008889 0.002600 0.009233 5.75943 6.95159 9.69196 0.003400 -0.002791 -0.001045 1.75077 16.33649 18.33191 -0.013958 0.007183 0.008393 4.37752 11.71677 20.04462 0.024322 0.017384 -0.006036 6.99119 3.39446 15.47015 -0.001374 -0.004914 0.005254 0.81680 2.19610 14.53460 0.009613 0.005758 -0.020748 3.32296 24.44973 20.04462 0.024322 0.017384 -0.006036 ----------------------------------------------------------------------------------- total drift: -0.052908 -0.007397 -0.194151 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2116811999 eV energy without entropy= -1371.2116811999 energy(sigma->0) = -1371.21168120 d Force = 0.6607148E-03[ 0.643E-03, 0.679E-03] d Energy = 0.7488959E-03-0.882E-04 d Force =-0.2607566E+01[-0.261E+01,-0.261E+01] d Ewald =-0.2607566E+01 0.401E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1659119E-02 (-0.6049523E-01) number of electron 1120.0000011 magnetization augmentation part 70.0659181 magnetization free energy = -0.135035009407E+04 energy without entropy= -0.135035009407E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1237973E-02 (-0.1456416E-02) number of electron 1120.0000011 magnetization augmentation part 70.0664337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0136 1.0136 free energy = -0.135035133204E+04 energy without entropy= -0.135035133204E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.7446793E-04 (-0.4019601E-04) number of electron 1120.0000011 magnetization augmentation part 70.0664337 magnetization free energy = -0.135035125758E+04 energy without entropy= -0.135035125758E+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 -43.4088 2 -42.7701 3 -43.4088 4 -42.8263 5 -42.9460 6 -42.8971 7 -42.8450 8 -42.7701 9 -42.6299 10 -42.8263 11 -42.9460 12 -42.9665 13 -42.8971 14 -42.8450 15 -42.6299 16 -42.9665 17 -98.1247 18 -98.9077 19 -98.7205 20 -98.0174 21 -98.1247 22 -98.6173 23 -98.8709 24 -98.9077 25 -98.7205 26 -98.0174 27 -98.8323 28 -98.6173 29 -98.8709 30 -98.6521 31 -98.8323 32 -98.6521 33 -77.7192 34 -77.9213 35 -77.9381 36 -77.3021 37 -78.8248 38 -77.7192 39 -78.1768 40 -78.5178 41 -78.4119 42 -78.4137 43 -77.5842 44 -78.4273 45 -78.3806 46 -77.2979 47 -78.5634 48 -78.0127 49 -77.8559 50 -77.9213 51 -78.3104 52 -78.4518 53 -77.9381 54 -78.3045 55 -78.6222 56 -78.4504 57 -78.3120 58 -77.7470 59 -77.3021 60 -77.9428 61 -78.2029 62 -78.8993 63 -78.7131 64 -78.8149 65 -78.8078 66 -78.6109 67 -78.4500 68 -77.9326 69 -78.8248 70 -79.2050 71 -79.4237 72 -78.6403 73 -78.7231 74 -78.9395 75 -77.8544 76 -78.1768 77 -78.5178 78 -78.2120 79 -78.4119 80 -78.4137 81 -77.5842 82 -78.3701 83 -78.4273 84 -78.3806 85 -77.2979 86 -78.3827 87 -78.5634 88 -78.0127 89 -77.8559 90 -78.4843 91 -78.3104 92 -78.4518 93 -78.3236 94 -78.3045 95 -78.6222 96 -78.3707 97 -78.4504 98 -78.3120 99 -77.7470 100 -78.3225 101 -77.9428 102 -78.2029 103 -77.9842 104 -78.8993 105 -78.9076 106 -78.4469 107 -78.4871 108 -78.7131 109 -78.8149 110 -78.8078 111 -78.6260 112 -78.6109 113 -78.4500 114 -77.9326 115 -78.7836 116 -79.2050 117 -79.4237 118 -79.4165 119 -78.6403 120 -78.7231 121 -78.9395 122 -78.6591 123 -77.8544 124 -78.6281 125 -78.2120 126 -78.3701 127 -78.3827 128 -78.4843 129 -78.3236 130 -78.3707 131 -78.3225 132 -77.9842 133 -78.9076 134 -78.4469 135 -78.4871 136 -78.6260 137 -78.7836 138 -79.4165 139 -78.6591 140 -78.6281 141 -42.5902 142 -42.0849 143 -42.1128 144 -42.5335 145 -42.0223 146 -42.1222 147 -41.4109 148 -41.7587 149 -42.2086 150 -42.8831 151 -41.9173 152 -41.9557 153 -41.6590 154 -42.3334 155 -41.7925 156 -41.1689 157 -42.5902 158 -42.7636 159 -42.7840 160 -42.0849 161 -42.4970 162 -42.8598 163 -41.7102 164 -42.1762 165 -43.0351 166 -42.1614 167 -42.1463 168 -41.6529 169 -41.5216 170 -41.8498 171 -42.1128 172 -42.5996 173 -42.5335 174 -42.4904 175 -41.5073 176 -42.6140 177 -42.1105 178 -40.8457 179 -42.0223 180 -42.1222 181 -41.4109 182 -41.7165 183 -41.7587 184 -42.2086 185 -42.8831 186 -42.1016 187 -41.9173 188 -41.9557 189 -41.6590 190 -41.9131 191 -42.3334 192 -41.7925 193 -41.1689 194 -42.1954 195 -42.7636 196 -42.7840 197 -43.0575 198 -42.4970 199 -42.8598 200 -42.8693 201 -41.7102 202 -42.1762 203 -43.0351 204 -42.1958 205 -42.1614 206 -42.1463 207 -41.6529 208 -42.0113 209 -41.5216 210 -42.1896 211 -41.8498 212 -42.2001 213 -42.5996 214 -42.4904 215 -41.5073 216 -42.6140 217 -42.1105 218 -40.8457 219 -41.7165 220 -42.1016 221 -41.9131 222 -42.1954 223 -43.0575 224 -42.8693 225 -42.1958 226 -42.0113 227 -42.1896 228 -42.2001 229 -39.3492 230 -38.5815 231 -38.8404 232 -38.6726 233 -38.7624 234 -39.3492 235 -39.0557 236 -38.5815 237 -38.8123 238 -38.8404 239 -38.6726 240 -38.7624 241 -38.8149 242 -39.0557 243 -38.8123 244 -38.8149 245 -96.6104 246 -96.3948 247 -97.0760 248 -96.8423 249 -96.6475 250 -96.6104 251 -97.4231 252 -96.3948 253 -96.9823 254 -97.0760 255 -96.8423 256 -96.6475 257 -96.1626 258 -97.4231 259 -96.9823 260 -96.1626 E-fermi : -3.4245 XC(G=0): -4.1997 alpha+bet : -3.4415 Fermi energy: -3.4245241270 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0510 2.00000 2 -32.0510 2.00000 3 -31.7723 2.00000 4 -31.7723 2.00000 5 -31.5696 2.00000 6 -31.5696 2.00000 7 -31.5463 2.00000 8 -31.5463 2.00000 9 -31.5436 2.00000 10 -31.5436 2.00000 11 -31.4891 2.00000 12 -31.4891 2.00000 13 -31.3988 2.00000 14 -31.3988 2.00000 15 -31.3060 2.00000 16 -31.3060 2.00000 17 -27.3183 2.00000 18 -27.3183 2.00000 19 -27.2739 2.00000 20 -27.2739 2.00000 21 -27.2028 2.00000 22 -27.2028 2.00000 23 -27.0530 2.00000 24 -27.0530 2.00000 25 -27.0241 2.00000 26 -27.0241 2.00000 27 -26.9509 2.00000 28 -26.9509 2.00000 29 -26.4612 2.00000 30 -26.4612 2.00000 31 -26.3850 2.00000 32 -26.3850 2.00000 33 -24.1007 2.00000 34 -24.1007 2.00000 35 -24.0284 2.00000 36 -24.0284 2.00000 37 -23.9302 2.00000 38 -23.9302 2.00000 39 -23.6181 2.00000 40 -23.6158 2.00000 41 -23.5855 2.00000 42 -23.5832 2.00000 43 -23.5578 2.00000 44 -23.5561 2.00000 45 -23.5390 2.00000 46 -23.5359 2.00000 47 -23.5040 2.00000 48 -23.5023 2.00000 49 -23.4402 2.00000 50 -23.4402 2.00000 51 -23.4181 2.00000 52 -23.4169 2.00000 53 -23.4086 2.00000 54 -23.4072 2.00000 55 -23.3884 2.00000 56 -23.3879 2.00000 57 -23.3681 2.00000 58 -23.3680 2.00000 59 -23.3250 2.00000 60 -23.3245 2.00000 61 -23.3240 2.00000 62 -23.3235 2.00000 63 -23.2372 2.00000 64 -23.2368 2.00000 65 -23.2250 2.00000 66 -23.2250 2.00000 67 -23.2186 2.00000 68 -23.2185 2.00000 69 -23.1618 2.00000 70 -23.1615 2.00000 71 -23.1175 2.00000 72 -23.1174 2.00000 73 -23.0766 2.00000 74 -23.0763 2.00000 75 -23.0612 2.00000 76 -23.0611 2.00000 77 -23.0471 2.00000 78 -23.0465 2.00000 79 -23.0285 2.00000 80 -23.0283 2.00000 81 -23.0141 2.00000 82 -23.0137 2.00000 83 -22.9854 2.00000 84 -22.9852 2.00000 85 -22.9737 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-0.044955 6.16971 10.79584 13.47856 -0.006027 0.014728 0.009354 0.26331 13.97824 12.13627 -0.016869 0.006090 -0.000413 1.07028 8.47556 11.80994 0.000417 0.010443 0.004812 6.67766 17.08981 13.82908 -0.000732 -0.001145 0.000008 0.56753 1.12106 21.25544 -0.024963 0.004960 0.025623 1.28516 8.37484 13.35154 0.005952 0.008439 0.002193 6.32510 16.99348 12.30906 0.003839 -0.004813 -0.001677 0.73892 2.57902 20.65088 -0.014619 -0.014500 0.031219 2.41247 8.17638 9.03096 -0.021078 -0.003755 0.022544 3.48562 7.18754 8.46591 -0.035193 -0.018474 -0.017662 0.64211 24.35252 11.52453 -0.030171 -0.004320 0.041085 5.79094 14.27450 13.79331 -0.019306 -0.018003 -0.019520 0.28968 24.39830 13.04584 0.002709 -0.012327 -0.027324 6.20385 12.76411 13.89646 0.034533 -0.031222 0.022514 5.06773 19.15554 18.38193 0.010310 0.009868 0.015279 0.00316 21.54485 19.58780 0.019566 0.034389 -0.000446 4.76095 20.70529 18.52496 0.017885 0.000867 0.000593 0.18443 19.95378 19.95838 0.023953 -0.019014 0.015986 5.95112 19.94834 11.30838 -0.008554 -0.004727 -0.019275 1.79981 5.42532 14.10774 0.020942 0.017785 0.022341 5.83668 12.96150 20.36404 0.012038 0.004376 -0.004825 0.52945 14.95745 17.76914 -0.009350 0.000117 -0.004930 6.67960 21.24040 11.85059 -0.007016 -0.003624 -0.000646 0.98011 4.13869 13.66319 0.010267 0.014712 0.000318 6.36063 14.29695 21.12161 0.007241 0.037425 -0.036846 -0.27692 14.34709 16.53920 0.005927 -0.008508 0.020137 1.59148 20.56006 16.49454 -0.002906 0.010229 0.017778 6.09648 4.89051 8.93015 -0.002476 -0.000901 -0.007887 1.47624 18.27621 19.65871 -0.006479 -0.015023 0.008038 4.80408 10.30949 18.37896 -0.020992 0.036330 0.016882 0.31703 20.79478 17.35194 0.007899 0.007407 -0.003990 7.52108 4.61245 8.37777 0.037564 0.006133 -0.020423 0.32965 18.07992 20.66476 0.071690 0.044000 -0.022538 6.27865 9.81279 18.44537 -0.009737 0.006282 0.004463 6.64990 23.38172 13.66792 -0.031680 0.007711 -0.019721 0.29355 2.23004 11.38552 -0.007077 -0.000483 -0.018037 -0.36523 12.00757 15.26098 -0.012489 -0.034470 0.028117 5.11515 23.52880 13.47856 -0.006027 0.014728 0.009354 1.31787 1.24528 12.13627 -0.016869 0.006090 -0.000413 1.07584 12.57622 14.96465 -0.033627 0.012458 0.006651 0.01572 21.20851 11.80994 0.000417 0.010443 0.004812 7.73222 4.35686 13.82908 -0.000732 -0.001145 0.000008 -0.48702 13.85402 21.25544 -0.024963 0.004960 0.025623 6.51642 14.57423 16.76429 -0.001221 -0.001736 -0.029841 0.23060 21.10780 13.35154 0.005952 0.008439 0.002193 7.37966 4.26052 12.30906 0.003839 -0.004813 -0.001677 -0.31564 15.31197 20.65088 -0.014619 -0.014500 0.031219 6.14959 13.05688 16.98402 0.005014 0.039395 0.008308 1.35791 20.90933 9.03096 -0.021078 -0.003755 0.022544 5.02096 17.48187 16.75230 0.010102 0.011023 0.010839 2.43106 19.92050 8.46591 -0.035193 -0.018474 -0.017662 3.60478 18.09147 17.10488 -0.007792 -0.009115 -0.002902 6.84550 1.54155 13.79331 -0.019306 -0.018003 -0.019520 7.25840 0.03116 13.89646 0.034533 -0.031222 0.022514 6.12229 6.42258 18.38193 0.010310 0.009868 0.015279 1.05772 8.81190 19.58780 0.019566 0.034389 -0.000446 5.81550 7.97233 18.52496 0.017885 0.000867 0.000593 1.23898 7.22082 19.95838 0.023953 -0.019014 0.015986 1.58401 2.22449 17.76914 -0.009350 0.000117 -0.004930 0.77764 1.61413 16.53920 0.005927 -0.008508 0.020137 3.74952 23.04244 18.37896 -0.020992 0.036330 0.016882 5.22409 22.54575 18.44537 -0.009737 0.006282 0.004463 -1.41979 24.74053 15.26098 -0.012489 -0.034470 0.028117 0.02128 25.30918 14.96465 -0.033627 0.012458 0.006651 7.57098 1.84128 16.76429 -0.001221 -0.001736 -0.029841 7.20415 0.32393 16.98402 0.005014 0.039395 0.008308 6.07552 4.74892 16.75230 0.010102 0.011023 0.010839 4.65934 5.35852 17.10488 -0.007792 -0.009115 -0.002902 8.87152 7.95311 9.16970 0.010746 -0.010627 0.000141 4.70774 9.92743 10.30622 -0.001435 -0.007272 0.008720 5.79168 6.67354 14.08955 0.014475 0.002363 0.004690 1.90692 18.96414 11.28322 0.009992 -0.004630 0.011911 5.74079 2.69624 18.87998 -0.005211 -0.028445 -0.001120 7.81696 20.68607 9.16970 0.010746 -0.010627 0.000141 -0.84792 17.43476 16.65692 -0.002403 0.008974 0.014821 3.65319 22.66039 10.30622 -0.001435 -0.007272 0.008720 2.73911 15.68509 15.30763 0.002116 0.000913 0.013369 4.73712 19.40650 14.08955 0.014475 0.002363 0.004690 2.96148 6.23119 11.28322 0.009992 -0.004630 0.011911 4.68623 15.42920 18.87998 -0.005211 -0.028445 -0.001120 1.75357 12.70880 18.99271 -0.008851 0.000728 0.006979 0.20664 4.70181 16.65692 -0.002403 0.008974 0.014821 3.79367 2.95213 15.30763 0.002116 0.000913 0.013369 2.80812 -0.02416 18.99271 -0.008851 0.000728 0.006979 1.59071 9.71149 10.31077 0.013515 0.013244 0.001844 7.67813 10.39702 11.13962 0.011856 -0.011260 0.007072 3.06686 6.00353 15.58049 0.011177 0.002713 0.008715 4.70501 19.68406 9.69174 0.002899 -0.001773 -0.001429 2.80532 3.60329 18.33270 -0.013929 0.006203 0.006361 0.53615 22.44444 10.31077 0.013515 0.013244 0.001844 5.93726 16.12839 15.47031 -0.002319 -0.006766 0.005068 6.62357 23.12997 11.13962 0.011856 -0.011260 0.007072 -0.23654 14.92988 14.53409 0.008129 0.003940 -0.019090 2.01230 18.73648 15.58049 0.011177 0.002713 0.008715 5.75957 6.95110 9.69174 0.002899 -0.001773 -0.001429 1.75076 16.33624 18.33270 -0.013929 0.006203 0.006361 4.37809 11.71801 20.04496 0.025756 0.017925 -0.006322 6.99182 3.39543 15.47031 -0.002319 -0.006766 0.005068 0.81802 2.19692 14.53409 0.008129 0.003940 -0.019090 3.32353 24.45096 20.04496 0.025756 0.017925 -0.006322 ----------------------------------------------------------------------------------- total drift: -0.184163 0.065180 -0.223401 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2121638011 eV energy without entropy= -1371.2121638011 energy(sigma->0) = -1371.21216380 d Force = 0.4645728E-03[-0.356E-03, 0.129E-02] d Energy = 0.4826012E-03-0.180E-04 d Force =-0.5208518E+01[-0.520E+01,-0.521E+01] d Ewald =-0.5208516E+01-0.198E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1194660E-02 (-0.1495335E+00) number of electron 1120.0000015 magnetization augmentation part 70.0691168 magnetization free energy = -0.135035252670E+04 energy without entropy= -0.135035252670E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3054978E-02 (-0.3433264E-02) number of electron 1120.0000015 magnetization augmentation part 70.0685333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8829 0.8829 free energy = -0.135035558168E+04 energy without entropy= -0.135035558168E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1172933E-03 (-0.8449797E-04) number of electron 1120.0000015 magnetization augmentation part 70.0688131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 1.0466 1.7175 free energy = -0.135035546439E+04 energy without entropy= -0.135035546439E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.2665794E-04 (-0.6037268E-04) number of electron 1120.0000015 magnetization augmentation part 70.0688131 magnetization free energy = -0.135035543773E+04 energy without entropy= -0.135035543773E+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 -43.4078 2 -42.7676 3 -43.4078 4 -42.8205 5 -42.9489 6 -42.8971 7 -42.8423 8 -42.7676 9 -42.6295 10 -42.8205 11 -42.9489 12 -42.9682 13 -42.8971 14 -42.8423 15 -42.6295 16 -42.9682 17 -98.1265 18 -98.9026 19 -98.7182 20 -98.0143 21 -98.1265 22 -98.6149 23 -98.8659 24 -98.9026 25 -98.7182 26 -98.0143 27 -98.8336 28 -98.6149 29 -98.8659 30 -98.6493 31 -98.8336 32 -98.6493 33 -77.7262 34 -77.9277 35 -77.9398 36 -77.2928 37 -78.8329 38 -77.7262 39 -78.1779 40 -78.5210 41 -78.4051 42 -78.4100 43 -77.5862 44 -78.4255 45 -78.3779 46 -77.2918 47 -78.5567 48 -78.0187 49 -77.8544 50 -77.9277 51 -78.3106 52 -78.4437 53 -77.9398 54 -78.3025 55 -78.6171 56 -78.4467 57 -78.3103 58 -77.7412 59 -77.2928 60 -77.9399 61 -78.2001 62 -78.8969 63 -78.7129 64 -78.8112 65 -78.8024 66 -78.6082 67 -78.4511 68 -77.9334 69 -78.8329 70 -79.2004 71 -79.4243 72 -78.6385 73 -78.7201 74 -78.9347 75 -77.8574 76 -78.1779 77 -78.5210 78 -78.2076 79 -78.4051 80 -78.4100 81 -77.5862 82 -78.3692 83 -78.4255 84 -78.3779 85 -77.2918 86 -78.3800 87 -78.5567 88 -78.0187 89 -77.8544 90 -78.4890 91 -78.3106 92 -78.4437 93 -78.3194 94 -78.3025 95 -78.6171 96 -78.3717 97 -78.4467 98 -78.3103 99 -77.7412 100 -78.3282 101 -77.9399 102 -78.2001 103 -77.9852 104 -78.8969 105 -78.9051 106 -78.4488 107 -78.4902 108 -78.7129 109 -78.8112 110 -78.8024 111 -78.6261 112 -78.6082 113 -78.4511 114 -77.9334 115 -78.7883 116 -79.2004 117 -79.4243 118 -79.4137 119 -78.6385 120 -78.7201 121 -78.9347 122 -78.6626 123 -77.8574 124 -78.6276 125 -78.2076 126 -78.3692 127 -78.3800 128 -78.4890 129 -78.3194 130 -78.3717 131 -78.3282 132 -77.9852 133 -78.9051 134 -78.4488 135 -78.4902 136 -78.6261 137 -78.7883 138 -79.4137 139 -78.6626 140 -78.6276 141 -42.5999 142 -42.1035 143 -42.1099 144 -42.5322 145 -42.0197 146 -42.1194 147 -41.4059 148 -41.7579 149 -42.2066 150 -42.8763 151 -41.9140 152 -41.9595 153 -41.6528 154 -42.3353 155 -41.7923 156 -41.1797 157 -42.5999 158 -42.7565 159 -42.7897 160 -42.1035 161 -42.4932 162 -42.8609 163 -41.7104 164 -42.1724 165 -43.0215 166 -42.1571 167 -42.1418 168 -41.6509 169 -41.5225 170 -41.8645 171 -42.1099 172 -42.5982 173 -42.5322 174 -42.4825 175 -41.5082 176 -42.6147 177 -42.1155 178 -40.8477 179 -42.0197 180 -42.1194 181 -41.4059 182 -41.7136 183 -41.7579 184 -42.2066 185 -42.8763 186 -42.1034 187 -41.9140 188 -41.9595 189 -41.6528 190 -41.9172 191 -42.3353 192 -41.7923 193 -41.1797 194 -42.2011 195 -42.7565 196 -42.7897 197 -43.0514 198 -42.4932 199 -42.8609 200 -42.8672 201 -41.7104 202 -42.1724 203 -43.0215 204 -42.1948 205 -42.1571 206 -42.1418 207 -41.6509 208 -42.0141 209 -41.5225 210 -42.1915 211 -41.8645 212 -42.2014 213 -42.5982 214 -42.4825 215 -41.5082 216 -42.6147 217 -42.1155 218 -40.8477 219 -41.7136 220 -42.1034 221 -41.9172 222 -42.2011 223 -43.0514 224 -42.8672 225 -42.1948 226 -42.0141 227 -42.1915 228 -42.2014 229 -39.3514 230 -38.5839 231 -38.8408 232 -38.6709 233 -38.7632 234 -39.3514 235 -39.0530 236 -38.5839 237 -38.8111 238 -38.8408 239 -38.6709 240 -38.7632 241 -38.8160 242 -39.0530 243 -38.8111 244 -38.8160 245 -96.6099 246 -96.3952 247 -97.0762 248 -96.8422 249 -96.6479 250 -96.6099 251 -97.4232 252 -96.3952 253 -96.9806 254 -97.0762 255 -96.8422 256 -96.6479 257 -96.1645 258 -97.4232 259 -96.9806 260 -96.1645 E-fermi : -3.4233 XC(G=0): -4.1989 alpha+bet : -3.4415 Fermi energy: -3.4232561493 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0531 2.00000 2 -32.0531 2.00000 3 -31.7697 2.00000 4 -31.7697 2.00000 5 -31.5699 2.00000 6 -31.5699 2.00000 7 -31.5457 2.00000 8 -31.5457 2.00000 9 -31.5440 2.00000 10 -31.5440 2.00000 11 -31.4900 2.00000 12 -31.4900 2.00000 13 -31.3972 2.00000 14 -31.3972 2.00000 15 -31.3084 2.00000 16 -31.3084 2.00000 17 -27.3144 2.00000 18 -27.3143 2.00000 19 -27.2745 2.00000 20 -27.2745 2.00000 21 -27.2056 2.00000 22 -27.2056 2.00000 23 -27.0540 2.00000 24 -27.0540 2.00000 25 -27.0285 2.00000 26 -27.0285 2.00000 27 -26.9540 2.00000 28 -26.9540 2.00000 29 -26.4621 2.00000 30 -26.4621 2.00000 31 -26.3817 2.00000 32 -26.3817 2.00000 33 -24.0976 2.00000 34 -24.0976 2.00000 35 -24.0321 2.00000 36 -24.0321 2.00000 37 -23.9264 2.00000 38 -23.9264 2.00000 39 -23.6107 2.00000 40 -23.6074 2.00000 41 -23.5882 2.00000 42 -23.5848 2.00000 43 -23.5559 2.00000 44 -23.5542 2.00000 45 -23.5356 2.00000 46 -23.5325 2.00000 47 -23.5024 2.00000 48 -23.5006 2.00000 49 -23.4481 2.00000 50 -23.4481 2.00000 51 -23.4179 2.00000 52 -23.4169 2.00000 53 -23.4068 2.00000 54 -23.4057 2.00000 55 -23.3873 2.00000 56 -23.3870 2.00000 57 -23.3691 2.00000 58 -23.3691 2.00000 59 -23.3223 2.00000 60 -23.3222 2.00000 61 -23.3197 2.00000 62 -23.3196 2.00000 63 -23.2354 2.00000 64 -23.2349 2.00000 65 -23.2246 2.00000 66 -23.2246 2.00000 67 -23.2202 2.00000 68 -23.2201 2.00000 69 -23.1620 2.00000 70 -23.1617 2.00000 71 -23.1127 2.00000 72 -23.1124 2.00000 73 -23.0736 2.00000 74 -23.0733 2.00000 75 -23.0596 2.00000 76 -23.0595 2.00000 77 -23.0454 2.00000 78 -23.0444 2.00000 79 -23.0276 2.00000 80 -23.0275 2.00000 81 -23.0118 2.00000 82 -23.0114 2.00000 83 -22.9867 2.00000 84 -22.9866 2.00000 85 -22.9774 2.00000 86 -22.9772 2.00000 87 -22.9360 2.00000 88 -22.9356 2.00000 89 -22.9030 2.00000 90 -22.9030 2.00000 91 -22.8903 2.00000 92 -22.8896 2.00000 93 -22.8566 2.00000 94 -22.8561 2.00000 95 -22.8385 2.00000 96 -22.8384 2.00000 97 -22.8112 2.00000 98 -22.8111 2.00000 99 -22.7839 2.00000 100 -22.7838 2.00000 101 -22.7637 2.00000 102 -22.7637 2.00000 103 -22.7470 2.00000 104 -22.7469 2.00000 105 -22.7112 2.00000 106 -22.7111 2.00000 107 -22.6757 2.00000 108 -22.6756 2.00000 109 -22.5457 2.00000 110 -22.5457 2.00000 111 -22.4902 2.00000 112 -22.4900 2.00000 113 -22.3731 2.00000 114 -22.3731 2.00000 115 -22.3098 2.00000 116 -22.3098 2.00000 117 -22.2856 2.00000 118 -22.2856 2.00000 119 -22.1850 2.00000 120 -22.1850 2.00000 121 -22.1080 2.00000 122 -22.1080 2.00000 123 -22.0730 2.00000 124 -22.0730 2.00000 125 -17.0650 2.00000 126 -17.0650 2.00000 127 -16.7442 2.00000 128 -16.7442 2.00000 129 -16.5616 2.00000 130 -16.5615 2.00000 131 -16.4271 2.00000 132 -16.4270 2.00000 133 -16.3074 2.00000 134 -16.3074 2.00000 135 -16.2694 2.00000 136 -16.2694 2.00000 137 -15.9782 2.00000 138 -15.9781 2.00000 139 -15.8075 2.00000 140 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0.000296 1.07035 8.47617 11.80982 0.000673 0.012067 -0.000001 6.67801 17.09016 13.82929 0.000639 0.001406 -0.004729 0.56630 1.11911 21.25503 -0.018484 0.029253 0.005220 1.28589 8.37516 13.35098 0.002253 0.003508 -0.001000 6.32633 16.99324 12.30887 0.007137 -0.000810 0.004034 0.74012 2.57906 20.65083 -0.021205 -0.026822 0.039122 2.41135 8.17704 9.03207 -0.028776 -0.008101 0.023692 3.48072 7.18772 8.46441 -0.013978 -0.027875 -0.026024 0.64203 24.35220 11.52494 -0.033364 -0.009907 0.041737 5.79173 14.27492 13.79109 -0.022920 -0.023760 -0.024479 0.28959 24.39883 13.04681 0.000253 -0.017916 -0.029312 6.20173 12.76411 13.89950 0.029656 -0.028605 0.015263 5.06742 19.15531 18.38378 0.013327 0.015195 0.016830 0.00359 21.54454 19.58646 0.015463 0.023160 0.002465 4.76111 20.70530 18.52328 0.010271 0.009832 -0.001984 0.18296 19.95322 19.95936 0.029375 -0.015191 0.012355 5.95134 19.94832 11.30751 -0.007242 -0.004111 -0.017486 1.80003 5.42616 14.10817 0.020669 0.018751 0.021256 5.83800 12.96292 20.36543 0.023741 0.015594 -0.004910 0.53046 14.95708 17.76873 -0.016191 -0.005256 -0.004579 6.67943 21.24060 11.85056 -0.006425 -0.004030 -0.001510 0.98090 4.13991 13.66263 0.010067 0.011838 -0.000258 6.36034 14.30198 21.11871 0.010442 0.034956 -0.042464 -0.27663 14.34769 16.53890 0.004993 -0.009829 0.015153 1.59088 20.55970 16.49402 -0.006007 0.011296 0.020281 6.09729 4.88994 8.92815 -0.006578 0.000737 -0.004252 1.47547 18.27606 19.65836 -0.016253 -0.004019 0.025425 4.80360 10.30966 18.37827 -0.015338 0.033204 0.014611 0.31793 20.79610 17.35347 -0.001595 -0.001190 -0.001951 7.52203 4.61103 8.37703 0.030286 0.000787 -0.018832 0.33020 18.08028 20.66538 0.053522 0.025012 -0.012137 6.27858 9.81325 18.44509 -0.005318 0.007595 0.008866 6.64817 23.38577 13.66495 -0.037128 0.006588 -0.017344 0.29177 2.22861 11.38259 -0.031664 0.018498 -0.016099 -0.36628 12.00472 15.26602 -0.016140 -0.037942 0.027622 5.11263 23.52951 13.47907 -0.013804 0.012483 0.001131 1.31298 1.24420 12.13628 -0.012223 0.005318 0.000296 1.07222 12.57729 14.96608 -0.036360 0.003730 0.006337 0.01580 21.20912 11.80982 0.000673 0.012067 -0.000001 7.73257 4.35720 13.82929 0.000639 0.001406 -0.004729 -0.48826 13.85206 21.25503 -0.018484 0.029253 0.005220 6.51731 14.57535 16.76355 0.000225 -0.005538 -0.025389 0.23133 21.10812 13.35098 0.002253 0.003508 -0.001000 7.38089 4.26028 12.30887 0.007137 -0.000810 0.004034 -0.31444 15.31201 20.65083 -0.021205 -0.026822 0.039122 6.14994 13.05798 16.98271 0.005776 0.039025 0.010103 1.35679 20.91000 9.03207 -0.028776 -0.008101 0.023692 5.02115 17.48242 16.75352 0.013196 0.008959 0.008171 2.42616 19.92068 8.46441 -0.013978 -0.027875 -0.026024 3.60495 18.09160 17.10573 -0.011364 -0.009295 -0.003413 6.84629 1.54197 13.79109 -0.022920 -0.023760 -0.024479 7.25628 0.03115 13.89950 0.029656 -0.028605 0.015263 6.12198 6.42236 18.38378 0.013327 0.015195 0.016830 1.05814 8.81159 19.58646 0.015463 0.023160 0.002465 5.81567 7.97235 18.52328 0.010271 0.009832 -0.001984 1.23752 7.22026 19.95936 0.029375 -0.015191 0.012355 1.58502 2.22413 17.76873 -0.016191 -0.005256 -0.004579 0.77793 1.61474 16.53890 0.004993 -0.009829 0.015153 3.74904 23.04262 18.37827 -0.015338 0.033204 0.014611 5.22402 22.54621 18.44509 -0.005318 0.007595 0.008866 -1.42084 24.73767 15.26602 -0.016140 -0.037942 0.027622 0.01766 25.31024 14.96608 -0.036360 0.003730 0.006337 7.57187 1.84240 16.76355 0.000225 -0.005538 -0.025389 7.20450 0.32503 16.98271 0.005776 0.039025 0.010103 6.07571 4.74946 16.75352 0.013196 0.008959 0.008171 4.65951 5.35865 17.10573 -0.011364 -0.009295 -0.003413 8.87316 7.95250 9.17003 0.014883 -0.013262 0.000761 4.70885 9.92711 10.30622 -0.000743 -0.010362 0.009778 5.79188 6.67382 14.08968 0.014697 0.002148 0.003490 1.90686 18.96331 11.28323 0.011035 -0.005445 0.015252 5.74094 2.69482 18.87879 -0.005367 -0.031071 0.000242 7.81860 20.68545 9.17003 0.014883 -0.013262 0.000761 -0.84768 17.43468 16.65707 -0.001939 0.009006 0.015934 3.65429 22.66007 10.30622 -0.000743 -0.010362 0.009778 2.74062 15.68550 15.30885 0.002205 -0.000835 0.011787 4.73732 19.40677 14.08968 0.014697 0.002148 0.003490 2.96142 6.23035 11.28323 0.011035 -0.005445 0.015252 4.68638 15.42778 18.87879 -0.005367 -0.031071 0.000242 1.75373 12.70910 18.99306 -0.008517 0.001450 0.006983 0.20688 4.70173 16.65707 -0.001939 0.009006 0.015934 3.79518 2.95255 15.30885 0.002205 -0.000835 0.011787 2.80829 -0.02386 18.99306 -0.008517 0.001450 0.006983 1.59147 9.71281 10.31148 0.013905 0.012047 -0.001208 7.67937 10.39737 11.14058 0.010464 -0.011464 0.004871 3.06685 6.00345 15.58151 0.013129 0.001586 0.007916 4.70526 19.68329 9.69139 0.002056 -0.001620 -0.002368 2.80517 3.60296 18.33399 -0.013613 0.004677 0.004796 0.53691 22.44576 10.31148 0.013905 0.012047 -0.001208 5.93822 16.12984 15.47060 -0.003704 -0.009264 0.005724 6.62481 23.13033 11.14058 0.010464 -0.011464 0.004871 -0.23456 14.93119 14.53313 0.006301 0.001587 -0.016860 2.01229 18.73640 15.58151 0.013129 0.001586 0.007916 5.75982 6.95033 9.69139 0.002056 -0.001620 -0.002368 1.75061 16.33591 18.33399 -0.013613 0.004677 0.004796 4.37920 11.72010 20.04544 0.025938 0.017459 -0.008147 6.99278 3.39689 15.47060 -0.003704 -0.009264 0.005724 0.82000 2.19823 14.53313 0.006301 0.001587 -0.016860 3.32464 24.45305 20.04544 0.025938 0.017459 -0.008147 ----------------------------------------------------------------------------------- total drift: -0.183120 0.221658 -0.185867 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2176488782 eV energy without entropy= -1371.2176488782 energy(sigma->0) = -1371.21764888 d Force = 0.5041826E-02[ 0.408E-02, 0.601E-02] d Energy = 0.5485077E-02-0.443E-03 d Force =-0.1516913E+02[-0.152E+02,-0.152E+02] d Ewald =-0.1516913E+02-0.410E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005485 1 .order -0.005042 -0.006007 -0.004077 (g-gl).g = 0.347E-01 g.g = 0.342E-01 gl.gl = 0.252E-01 g(Force) = 0.342E-01 g(Stress)= 0.000E+00 ortho =-0.210E-02 gamma = 1.37542 trial = 0.19203 opt step = 0.31612 (harmonic = 0.59751) maximal distance =0.00829998 next E = -1371.219086 (d E = -0.00692) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5962494E-03 (-0.6317847E-01) number of electron 1120.0000018 magnetization augmentation part 70.0710195 magnetization free energy = -0.135035606064E+04 energy without entropy= -0.135035606064E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1338823E-02 (-0.1522961E-02) number of electron 1120.0000018 magnetization augmentation part 70.0705104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8846 0.8846 free energy = -0.135035739946E+04 energy without entropy= -0.135035739946E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.5220855E-04 (-0.3601026E-04) number of electron 1120.0000018 magnetization augmentation part 70.0705104 magnetization free energy = -0.135035734725E+04 energy without entropy= -0.135035734725E+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 -43.4079 2 -42.7663 3 -43.4079 4 -42.8184 5 -42.9510 6 -42.8971 7 -42.8418 8 -42.7663 9 -42.6290 10 -42.8184 11 -42.9510 12 -42.9691 13 -42.8971 14 -42.8418 15 -42.6290 16 -42.9691 17 -98.1268 18 -98.9001 19 -98.7192 20 -98.0129 21 -98.1268 22 -98.6153 23 -98.8646 24 -98.9001 25 -98.7192 26 -98.0129 27 -98.8349 28 -98.6153 29 -98.8646 30 -98.6492 31 -98.8349 32 -98.6492 33 -77.7286 34 -77.9324 35 -77.9381 36 -77.2906 37 -78.8382 38 -77.7286 39 -78.1768 40 -78.5162 41 -78.4017 42 -78.4145 43 -77.5820 44 -78.4208 45 -78.3822 46 -77.2977 47 -78.5543 48 -78.0136 49 -77.8507 50 -77.9324 51 -78.3124 52 -78.4405 53 -77.9381 54 -78.3028 55 -78.6134 56 -78.4452 57 -78.3063 58 -77.7365 59 -77.2906 60 -77.9384 61 -78.2018 62 -78.8948 63 -78.7109 64 -78.8108 65 -78.8051 66 -78.6084 67 -78.4543 68 -77.9351 69 -78.8382 70 -79.1966 71 -79.4257 72 -78.6365 73 -78.7195 74 -78.9315 75 -77.8638 76 -78.1768 77 -78.5162 78 -78.2067 79 -78.4017 80 -78.4145 81 -77.5820 82 -78.3765 83 -78.4208 84 -78.3822 85 -77.2977 86 -78.3845 87 -78.5543 88 -78.0136 89 -77.8507 90 -78.4817 91 -78.3124 92 -78.4405 93 -78.3141 94 -78.3028 95 -78.6134 96 -78.3737 97 -78.4452 98 -78.3063 99 -77.7365 100 -78.3287 101 -77.9384 102 -78.2018 103 -77.9856 104 -78.8948 105 -78.9040 106 -78.4501 107 -78.4928 108 -78.7109 109 -78.8108 110 -78.8051 111 -78.6256 112 -78.6084 113 -78.4543 114 -77.9351 115 -78.7909 116 -79.1966 117 -79.4257 118 -79.4121 119 -78.6365 120 -78.7195 121 -78.9315 122 -78.6638 123 -77.8638 124 -78.6291 125 -78.2067 126 -78.3765 127 -78.3845 128 -78.4817 129 -78.3141 130 -78.3737 131 -78.3287 132 -77.9856 133 -78.9040 134 -78.4501 135 -78.4928 136 -78.6256 137 -78.7909 138 -79.4121 139 -78.6638 140 -78.6291 141 -42.6064 142 -42.1146 143 -42.1089 144 -42.5326 145 -42.0182 146 -42.1189 147 -41.4012 148 -41.7572 149 -42.2044 150 -42.8741 151 -41.9127 152 -41.9600 153 -41.6486 154 -42.3367 155 -41.7921 156 -41.1869 157 -42.6064 158 -42.7508 159 -42.7960 160 -42.1146 161 -42.4943 162 -42.8615 163 -41.7110 164 -42.1702 165 -43.0145 166 -42.1542 167 -42.1386 168 -41.6495 169 -41.5243 170 -41.8673 171 -42.1089 172 -42.5963 173 -42.5326 174 -42.4795 175 -41.5073 176 -42.6147 177 -42.1195 178 -40.8489 179 -42.0182 180 -42.1189 181 -41.4012 182 -41.7115 183 -41.7572 184 -42.2044 185 -42.8741 186 -42.1047 187 -41.9127 188 -41.9600 189 -41.6486 190 -41.9188 191 -42.3367 192 -41.7921 193 -41.1869 194 -42.2038 195 -42.7508 196 -42.7960 197 -43.0508 198 -42.4943 199 -42.8615 200 -42.8640 201 -41.7110 202 -42.1702 203 -43.0145 204 -42.1951 205 -42.1542 206 -42.1386 207 -41.6495 208 -42.0146 209 -41.5243 210 -42.1920 211 -41.8673 212 -42.2019 213 -42.5963 214 -42.4795 215 -41.5073 216 -42.6147 217 -42.1195 218 -40.8489 219 -41.7115 220 -42.1047 221 -41.9188 222 -42.2038 223 -43.0508 224 -42.8640 225 -42.1951 226 -42.0146 227 -42.1920 228 -42.2019 229 -39.3520 230 -38.5844 231 -38.8403 232 -38.6701 233 -38.7636 234 -39.3520 235 -39.0517 236 -38.5844 237 -38.8103 238 -38.8403 239 -38.6701 240 -38.7636 241 -38.8166 242 -39.0517 243 -38.8103 244 -38.8166 245 -96.6098 246 -96.3957 247 -97.0762 248 -96.8409 249 -96.6483 250 -96.6098 251 -97.4232 252 -96.3957 253 -96.9791 254 -97.0762 255 -96.8409 256 -96.6483 257 -96.1640 258 -97.4232 259 -96.9791 260 -96.1640 E-fermi : -3.4225 XC(G=0): -4.1993 alpha+bet : -3.4415 Fermi energy: -3.4225153068 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0537 2.00000 2 -32.0537 2.00000 3 -31.7683 2.00000 4 -31.7683 2.00000 5 -31.5695 2.00000 6 -31.5695 2.00000 7 -31.5459 2.00000 8 -31.5459 2.00000 9 -31.5437 2.00000 10 -31.5437 2.00000 11 -31.4904 2.00000 12 -31.4904 2.00000 13 -31.3964 2.00000 14 -31.3964 2.00000 15 -31.3089 2.00000 16 -31.3089 2.00000 17 -27.3123 2.00000 18 -27.3123 2.00000 19 -27.2757 2.00000 20 -27.2756 2.00000 21 -27.2076 2.00000 22 -27.2076 2.00000 23 -27.0555 2.00000 24 -27.0555 2.00000 25 -27.0325 2.00000 26 -27.0325 2.00000 27 -26.9569 2.00000 28 -26.9569 2.00000 29 -26.4622 2.00000 30 -26.4622 2.00000 31 -26.3800 2.00000 32 -26.3800 2.00000 33 -24.0961 2.00000 34 -24.0961 2.00000 35 -24.0354 2.00000 36 -24.0354 2.00000 37 -23.9244 2.00000 38 -23.9244 2.00000 39 -23.6070 2.00000 40 -23.6028 2.00000 41 -23.5892 2.00000 42 -23.5850 2.00000 43 -23.5552 2.00000 44 -23.5536 2.00000 45 -23.5339 2.00000 46 -23.5307 2.00000 47 -23.5018 2.00000 48 -23.4999 2.00000 49 -23.4532 2.00000 50 -23.4532 2.00000 51 -23.4179 2.00000 52 -23.4172 2.00000 53 -23.4061 2.00000 54 -23.4050 2.00000 55 -23.3874 2.00000 56 -23.3872 2.00000 57 -23.3700 2.00000 58 -23.3700 2.00000 59 -23.3209 2.00000 60 -23.3208 2.00000 61 -23.3187 2.00000 62 -23.3187 2.00000 63 -23.2340 2.00000 64 -23.2336 2.00000 65 -23.2242 2.00000 66 -23.2242 2.00000 67 -23.2215 2.00000 68 -23.2214 2.00000 69 -23.1624 2.00000 70 -23.1621 2.00000 71 -23.1101 2.00000 72 -23.1098 2.00000 73 -23.0714 2.00000 74 -23.0711 2.00000 75 -23.0591 2.00000 76 -23.0590 2.00000 77 -23.0439 2.00000 78 -23.0428 2.00000 79 -23.0285 2.00000 80 -23.0283 2.00000 81 -23.0107 2.00000 82 -23.0103 2.00000 83 -22.9898 2.00000 84 -22.9897 2.00000 85 -22.9803 2.00000 86 -22.9801 2.00000 87 -22.9350 2.00000 88 -22.9345 2.00000 89 -22.9038 2.00000 90 -22.9037 2.00000 91 -22.8919 2.00000 92 -22.8911 2.00000 93 -22.8571 2.00000 94 -22.8566 2.00000 95 -22.8395 2.00000 96 -22.8395 2.00000 97 -22.8157 2.00000 98 -22.8156 2.00000 99 -22.7847 2.00000 100 -22.7846 2.00000 101 -22.7652 2.00000 102 -22.7652 2.00000 103 -22.7478 2.00000 104 -22.7477 2.00000 105 -22.7122 2.00000 106 -22.7121 2.00000 107 -22.6769 2.00000 108 -22.6768 2.00000 109 -22.5511 2.00000 110 -22.5511 2.00000 111 -22.4917 2.00000 112 -22.4915 2.00000 113 -22.3710 2.00000 114 -22.3710 2.00000 115 -22.3103 2.00000 116 -22.3103 2.00000 117 -22.2830 2.00000 118 -22.2829 2.00000 119 -22.1878 2.00000 120 -22.1878 2.00000 121 -22.1051 2.00000 122 -22.1051 2.00000 123 -22.0741 2.00000 124 -22.0740 2.00000 125 -17.0651 2.00000 126 -17.0651 2.00000 127 -16.7442 2.00000 128 -16.7442 2.00000 129 -16.5602 2.00000 130 -16.5602 2.00000 131 -16.4258 2.00000 132 -16.4258 2.00000 133 -16.3077 2.00000 134 -16.3077 2.00000 135 -16.2693 2.00000 136 -16.2693 2.00000 137 -15.9784 2.00000 138 -15.9783 2.00000 139 -15.8073 2.00000 140 -15.8073 2.00000 141 -15.6009 2.00000 142 -15.6009 2.00000 143 -15.4935 2.00000 144 -15.4934 2.00000 145 -15.4327 2.00000 146 -15.4326 2.00000 147 -15.2823 2.00000 148 -15.2821 2.00000 149 -15.2602 2.00000 150 -15.2602 2.00000 151 -15.2442 2.00000 152 -15.2442 2.00000 153 -15.1406 2.00000 154 -15.1405 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8.46344 -0.002324 -0.034394 -0.031259 0.64197 24.35199 11.52521 -0.035506 -0.013356 0.041313 5.79225 14.27519 13.78965 -0.025238 -0.026090 -0.026813 0.28952 24.39918 13.04744 -0.001443 -0.021483 -0.030489 6.20036 12.76410 13.90146 0.026362 -0.025896 0.009780 5.06722 19.15517 18.38497 0.015290 0.019202 0.017446 0.00386 21.54435 19.58559 0.012309 0.016315 0.004557 4.76121 20.70531 18.52220 0.005917 0.015704 -0.003299 0.18202 19.95286 19.95999 0.032320 -0.011647 0.009469 5.95149 19.94830 11.30695 -0.006613 -0.003070 -0.016957 1.80017 5.42670 14.10845 0.020085 0.019499 0.019632 5.83885 12.96383 20.36634 0.030599 0.022191 -0.005914 0.53111 14.95685 17.76846 -0.020625 -0.008101 -0.004653 6.67932 21.24072 11.85054 -0.006041 -0.003577 -0.002452 0.98141 4.14070 13.66227 0.009628 0.010577 -0.001006 6.36015 14.30524 21.11684 0.013697 0.029822 -0.049146 -0.27643 14.34808 16.53871 0.004447 -0.009920 0.011574 1.59050 20.55946 16.49369 -0.007953 0.012667 0.021724 6.09781 4.88957 8.92686 -0.009117 0.001781 -0.002055 1.47498 18.27596 19.65814 -0.022566 0.003568 0.036832 4.80329 10.30978 18.37782 -0.011381 0.031328 0.012866 0.31851 20.79696 17.35446 -0.007459 -0.006108 -0.001186 7.52264 4.61010 8.37656 0.025404 -0.002457 -0.017974 0.33056 18.08052 20.66579 0.041515 0.013136 -0.005756 6.27853 9.81355 18.44491 -0.002342 0.008892 0.011242 6.64704 23.38838 13.66303 -0.039430 0.005032 -0.016474 0.29061 2.22769 11.38069 -0.045941 0.030668 -0.014445 -0.36695 12.00287 15.26928 -0.018038 -0.039196 0.026064 5.11100 23.52997 13.47940 -0.017608 0.011453 -0.004346 1.30982 1.24351 12.13629 -0.008452 0.005792 0.001161 1.06988 12.57797 14.96700 -0.036854 -0.000190 0.005734 0.01584 21.20952 11.80974 0.000870 0.013683 -0.003499 7.73279 4.35742 13.82943 0.001546 0.003620 -0.007947 -0.48906 13.85080 21.25476 -0.014201 0.045439 -0.007501 6.51789 14.57608 16.76307 0.001361 -0.008210 -0.022006 0.23180 21.10833 13.35061 -0.000112 0.000968 -0.003080 7.38168 4.26013 12.30875 0.008872 0.002407 0.007404 -0.31366 15.31204 20.65081 -0.025730 -0.033160 0.044220 6.15016 13.05869 16.98186 0.006348 0.039085 0.011286 1.35607 20.91042 9.03278 -0.033896 -0.014092 0.023190 5.02127 17.48277 16.75430 0.014874 0.008543 0.006847 2.42300 19.92080 8.46344 -0.002324 -0.034394 -0.031259 3.60506 18.09168 17.10628 -0.012781 -0.008718 -0.003592 6.84681 1.54224 13.78965 -0.025238 -0.026090 -0.026813 7.25491 0.03115 13.90146 0.026362 -0.025896 0.009780 6.12178 6.42222 18.38497 0.015290 0.019202 0.017446 1.05842 8.81139 19.58559 0.012309 0.016315 0.004557 5.81577 7.97236 18.52220 0.005917 0.015704 -0.003299 1.23658 7.21990 19.95999 0.032320 -0.011647 0.009469 1.58567 2.22390 17.76846 -0.020625 -0.008101 -0.004653 0.77812 1.61513 16.53871 0.004447 -0.009920 0.011574 3.74873 23.04274 18.37782 -0.011381 0.031328 0.012866 5.22397 22.54651 18.44491 -0.002342 0.008892 0.011242 -1.42151 24.73582 15.26928 -0.018038 -0.039196 0.026064 0.01532 25.31093 14.96700 -0.036854 -0.000190 0.005734 7.57245 1.84312 16.76307 0.001361 -0.008210 -0.022006 7.20472 0.32574 16.98186 0.006348 0.039085 0.011286 6.07583 4.74982 16.75430 0.014874 0.008543 0.006847 4.65962 5.35873 17.10628 -0.012781 -0.008718 -0.003592 8.87421 7.95210 9.17024 0.016390 -0.014089 0.002143 4.70956 9.92690 10.30623 -0.000832 -0.011214 0.009395 5.79200 6.67399 14.08977 0.014390 0.002329 0.002508 1.90682 18.96277 11.28323 0.011197 -0.002635 0.015407 5.74104 2.69391 18.87803 -0.003218 -0.029370 0.002280 7.81965 20.68505 9.17024 0.016390 -0.014089 0.002143 -0.84752 17.43464 16.65717 -0.002585 0.009511 0.015993 3.65500 22.65986 10.30623 -0.000832 -0.011214 0.009395 2.74159 15.68577 15.30963 0.000924 -0.002634 0.011409 4.73745 19.40695 14.08977 0.014390 0.002329 0.002508 2.96138 6.22981 11.28323 0.011197 -0.002635 0.015407 4.68648 15.42686 18.87803 -0.003218 -0.029370 0.002280 1.75383 12.70929 18.99329 -0.008461 0.001174 0.006006 0.20704 4.70168 16.65717 -0.002585 0.009511 0.015993 3.79615 2.95281 15.30963 0.000924 -0.002634 0.011409 2.80839 -0.02366 18.99329 -0.008461 0.001174 0.006006 1.59196 9.71366 10.31194 0.014563 0.012563 -0.002698 7.68017 10.39760 11.14119 0.010689 -0.010499 0.004597 3.06684 6.00340 15.58217 0.014059 0.001508 0.008266 4.70542 19.68279 9.69116 0.001578 -0.001670 -0.003391 2.80508 3.60274 18.33483 -0.013300 0.004223 0.004788 0.53740 22.44661 10.31194 0.014563 0.012563 -0.002698 5.93884 16.13079 15.47079 -0.003601 -0.008930 0.006393 6.62561 23.13056 11.14119 0.010689 -0.010499 0.004597 -0.23328 14.93203 14.53251 0.006772 0.001379 -0.016503 2.01228 18.73635 15.58217 0.014059 0.001508 0.008266 5.75998 6.94984 9.69116 0.001578 -0.001670 -0.003391 1.75052 16.33570 18.33483 -0.013300 0.004223 0.004788 4.37992 11.72145 20.04574 0.027283 0.019825 -0.008747 6.99340 3.39783 15.47079 -0.003601 -0.008930 0.006393 0.82128 2.19908 14.53251 0.006772 0.001379 -0.016503 3.32536 24.45440 20.04574 0.027283 0.019825 -0.008747 ----------------------------------------------------------------------------------- total drift: -0.178543 0.189910 -0.102873 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2203944915 eV energy without entropy= -1371.2203944915 energy(sigma->0) = -1371.22039449 d Force = 0.2512102E-02[ 0.239E-02, 0.263E-02] d Energy = 0.2745613E-02-0.234E-03 d Force =-0.9783812E+01[-0.978E+01,-0.979E+01] d Ewald =-0.9783810E+01-0.171E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2991381E-02 (-0.2497492E+00) number of electron 1120.0000023 magnetization augmentation part 70.0749854 magnetization free energy = -0.135035440808E+04 energy without entropy= -0.135035440808E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5094121E-02 (-0.5740299E-02) number of electron 1120.0000023 magnetization augmentation part 70.0742422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8872 0.8872 free energy = -0.135035950220E+04 energy without entropy= -0.135035950220E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2118975E-03 (-0.1414182E-03) number of electron 1120.0000023 magnetization augmentation part 70.0745106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 1.0457 1.7276 free energy = -0.135035929030E+04 energy without entropy= -0.135035929030E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6345721E-04 (-0.1008263E-03) number of electron 1120.0000023 magnetization augmentation part 70.0746925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 2.1622 0.9102 0.9102 free energy = -0.135035922685E+04 energy without entropy= -0.135035922685E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.4928370E-05 (-0.1701720E-04) number of electron 1120.0000023 magnetization augmentation part 70.0746925 magnetization free energy = -0.135035923178E+04 energy without entropy= -0.135035923178E+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 -43.4097 2 -42.7617 3 -43.4097 4 -42.8113 5 -42.9572 6 -42.8971 7 -42.8407 8 -42.7617 9 -42.6274 10 -42.8113 11 -42.9572 12 -42.9721 13 -42.8971 14 -42.8407 15 -42.6274 16 -42.9721 17 -98.1286 18 -98.8927 19 -98.7165 20 -98.0096 21 -98.1286 22 -98.6118 23 -98.8582 24 -98.8927 25 -98.7165 26 -98.0096 27 -98.8368 28 -98.6118 29 -98.8582 30 -98.6460 31 -98.8368 32 -98.6460 33 -77.7370 34 -77.9408 35 -77.9393 36 -77.2786 37 -78.8515 38 -77.7370 39 -78.1773 40 -78.5181 41 -78.3922 42 -78.4138 43 -77.5828 44 -78.4166 45 -78.3812 46 -77.2949 47 -78.5450 48 -78.0175 49 -77.8481 50 -77.9408 51 -78.3125 52 -78.4308 53 -77.9393 54 -78.3001 55 -78.6067 56 -78.4393 57 -78.3026 58 -77.7280 59 -77.2786 60 -77.9342 61 -78.1994 62 -78.8917 63 -78.7088 64 -78.8054 65 -78.7992 66 -78.6055 67 -78.4573 68 -77.9389 69 -78.8515 70 -79.1904 71 -79.4278 72 -78.6323 73 -78.7149 74 -78.9250 75 -77.8697 76 -78.1773 77 -78.5181 78 -78.2017 79 -78.3922 80 -78.4138 81 -77.5828 82 -78.3788 83 -78.4166 84 -78.3812 85 -77.2949 86 -78.3839 87 -78.5450 88 -78.0175 89 -77.8481 90 -78.4838 91 -78.3125 92 -78.4308 93 -78.3076 94 -78.3001 95 -78.6067 96 -78.3755 97 -78.4393 98 -78.3026 99 -77.7280 100 -78.3351 101 -77.9342 102 -78.1994 103 -77.9877 104 -78.8917 105 -78.9020 106 -78.4531 107 -78.4986 108 -78.7088 109 -78.8054 110 -78.7992 111 -78.6256 112 -78.6055 113 -78.4573 114 -77.9389 115 -78.7981 116 -79.1904 117 -79.4278 118 -79.4078 119 -78.6323 120 -78.7149 121 -78.9250 122 -78.6681 123 -77.8697 124 -78.6287 125 -78.2017 126 -78.3788 127 -78.3839 128 -78.4838 129 -78.3076 130 -78.3755 131 -78.3351 132 -77.9877 133 -78.9020 134 -78.4531 135 -78.4986 136 -78.6256 137 -78.7981 138 -79.4078 139 -78.6681 140 -78.6287 141 -42.6212 142 -42.1394 143 -42.1052 144 -42.5314 145 -42.0138 146 -42.1146 147 -41.3946 148 -41.7548 149 -42.2008 150 -42.8634 151 -41.9084 152 -41.9653 153 -41.6439 154 -42.3394 155 -41.7928 156 -41.2016 157 -42.6212 158 -42.7415 159 -42.8042 160 -42.1394 161 -42.4896 162 -42.8641 163 -41.7092 164 -42.1644 165 -42.9984 166 -42.1477 167 -42.1324 168 -41.6481 169 -41.5247 170 -41.8866 171 -42.1052 172 -42.5947 173 -42.5314 174 -42.4716 175 -41.5081 176 -42.6177 177 -42.1256 178 -40.8546 179 -42.0138 180 -42.1146 181 -41.3946 182 -41.7076 183 -41.7548 184 -42.2008 185 -42.8634 186 -42.1068 187 -41.9084 188 -41.9653 189 -41.6439 190 -41.9254 191 -42.3394 192 -41.7928 193 -41.2016 194 -42.2117 195 -42.7415 196 -42.8042 197 -43.0419 198 -42.4896 199 -42.8641 200 -42.8608 201 -41.7092 202 -42.1644 203 -42.9984 204 -42.1940 205 -42.1477 206 -42.1324 207 -41.6481 208 -42.0184 209 -41.5247 210 -42.1942 211 -41.8866 212 -42.2030 213 -42.5947 214 -42.4716 215 -41.5081 216 -42.6177 217 -42.1256 218 -40.8546 219 -41.7076 220 -42.1068 221 -41.9254 222 -42.2117 223 -43.0419 224 -42.8608 225 -42.1940 226 -42.0184 227 -42.1942 228 -42.2030 229 -39.3540 230 -38.5851 231 -38.8390 232 -38.6673 233 -38.7647 234 -39.3540 235 -39.0473 236 -38.5851 237 -38.8079 238 -38.8390 239 -38.6673 240 -38.7647 241 -38.8185 242 -39.0473 243 -38.8079 244 -38.8185 245 -96.6073 246 -96.3957 247 -97.0755 248 -96.8401 249 -96.6489 250 -96.6073 251 -97.4228 252 -96.3957 253 -96.9766 254 -97.0755 255 -96.8401 256 -96.6489 257 -96.1669 258 -97.4228 259 -96.9766 260 -96.1669 E-fermi : -3.4203 XC(G=0): -4.1977 alpha+bet : -3.4415 Fermi energy: -3.4202574367 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0556 2.00000 2 -32.0556 2.00000 3 -31.7640 2.00000 4 -31.7640 2.00000 5 -31.5681 2.00000 6 -31.5681 2.00000 7 -31.5475 2.00000 8 -31.5475 2.00000 9 -31.5416 2.00000 10 -31.5416 2.00000 11 -31.4916 2.00000 12 -31.4916 2.00000 13 -31.3937 2.00000 14 -31.3937 2.00000 15 -31.3095 2.00000 16 -31.3095 2.00000 17 -27.3068 2.00000 18 -27.3068 2.00000 19 -27.2763 2.00000 20 -27.2763 2.00000 21 -27.2109 2.00000 22 -27.2109 2.00000 23 -27.0571 2.00000 24 -27.0571 2.00000 25 -27.0384 2.00000 26 -27.0384 2.00000 27 -26.9606 2.00000 28 -26.9606 2.00000 29 -26.4630 2.00000 30 -26.4630 2.00000 31 -26.3764 2.00000 32 -26.3764 2.00000 33 -24.0917 2.00000 34 -24.0917 2.00000 35 -24.0412 2.00000 36 -24.0412 2.00000 37 -23.9196 2.00000 38 -23.9196 2.00000 39 -23.6026 2.00000 40 -23.5974 2.00000 41 -23.5881 2.00000 42 -23.5829 2.00000 43 -23.5549 2.00000 44 -23.5535 2.00000 45 -23.5290 2.00000 46 -23.5259 2.00000 47 -23.5010 2.00000 48 -23.4989 2.00000 49 -23.4635 2.00000 50 -23.4634 2.00000 51 -23.4179 2.00000 52 -23.4175 2.00000 53 -23.4022 2.00000 54 -23.4014 2.00000 55 -23.3866 2.00000 56 -23.3865 2.00000 57 -23.3713 2.00000 58 -23.3711 2.00000 59 -23.3172 2.00000 60 -23.3170 2.00000 61 -23.3120 2.00000 62 -23.3119 2.00000 63 -23.2312 2.00000 64 -23.2308 2.00000 65 -23.2241 2.00000 66 -23.2238 2.00000 67 -23.2232 2.00000 68 -23.2229 2.00000 69 -23.1645 2.00000 70 -23.1641 2.00000 71 -23.1030 2.00000 72 -23.1027 2.00000 73 -23.0668 2.00000 74 -23.0664 2.00000 75 -23.0603 2.00000 76 -23.0602 2.00000 77 -23.0393 2.00000 78 -23.0382 2.00000 79 -23.0263 2.00000 80 -23.0259 2.00000 81 -23.0073 2.00000 82 -23.0071 2.00000 83 -22.9930 2.00000 84 -22.9929 2.00000 85 -22.9845 2.00000 86 -22.9843 2.00000 87 -22.9359 2.00000 88 -22.9354 2.00000 89 -22.9038 2.00000 90 -22.9037 2.00000 91 -22.8948 2.00000 92 -22.8940 2.00000 93 -22.8582 2.00000 94 -22.8576 2.00000 95 -22.8393 2.00000 96 -22.8393 2.00000 97 -22.8202 2.00000 98 -22.8201 2.00000 99 -22.7842 2.00000 100 -22.7841 2.00000 101 -22.7675 2.00000 102 -22.7674 2.00000 103 -22.7485 2.00000 104 -22.7484 2.00000 105 -22.7164 2.00000 106 -22.7163 2.00000 107 -22.6774 2.00000 108 -22.6774 2.00000 109 -22.5614 2.00000 110 -22.5614 2.00000 111 -22.4961 2.00000 112 -22.4959 2.00000 113 -22.3686 2.00000 114 -22.3686 2.00000 115 -22.3136 2.00000 116 -22.3136 2.00000 117 -22.2780 2.00000 118 -22.2780 2.00000 119 -22.1906 2.00000 120 -22.1906 2.00000 121 -22.0971 2.00000 122 -22.0971 2.00000 123 -22.0769 2.00000 124 -22.0769 2.00000 125 -17.0649 2.00000 126 -17.0649 2.00000 127 -16.7437 2.00000 128 -16.7436 2.00000 129 -16.5574 2.00000 130 -16.5573 2.00000 131 -16.4241 2.00000 132 -16.4240 2.00000 133 -16.3081 2.00000 134 -16.3081 2.00000 135 -16.2677 2.00000 136 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0.020855 -0.008701 6.16230 10.79793 13.48006 -0.027782 0.009212 -0.014467 0.24893 13.97507 12.13632 -0.003148 0.005459 0.003300 1.07050 8.47735 11.80958 0.001080 0.016507 -0.009670 6.67868 17.09082 13.82971 0.003099 0.007526 -0.013594 0.56391 1.11532 21.25423 -0.006258 0.077605 -0.033717 1.28730 8.37579 13.34988 -0.005352 -0.005282 -0.007307 6.32871 16.99277 12.30851 0.012543 0.008138 0.015321 0.74246 2.57914 20.65075 -0.034672 -0.048496 0.054924 2.40919 8.17833 9.03420 -0.044718 -0.019862 0.025119 3.47124 7.18808 8.46150 0.023800 -0.046232 -0.041695 0.64187 24.35159 11.52574 -0.039929 -0.020774 0.041876 5.79327 14.27573 13.78678 -0.030241 -0.033329 -0.032824 0.28940 24.39987 13.04871 -0.004853 -0.028439 -0.032536 6.19762 12.76409 13.90538 0.018490 -0.020737 -0.000820 5.06682 19.15488 18.38736 0.019141 0.026248 0.019611 0.00442 21.54395 19.58386 0.006225 0.001430 0.008023 4.76142 20.70533 18.52004 -0.003649 0.027196 -0.006337 0.18013 19.95214 19.96125 0.038045 -0.005144 0.004482 5.95177 19.94828 11.30583 -0.004645 -0.001481 -0.014180 1.80046 5.42779 14.10900 0.019036 0.020993 0.017757 5.84056 12.96566 20.36814 0.045275 0.036207 -0.005682 0.53242 14.95638 17.76792 -0.029959 -0.014636 -0.003919 6.67910 21.24097 11.85050 -0.005328 -0.004117 -0.003052 0.98243 4.14228 13.66154 0.008857 0.007578 -0.001612 6.35978 14.31174 21.11309 0.019321 0.023427 -0.059873 -0.27605 14.34887 16.53832 0.003148 -0.010727 0.005038 1.58973 20.55899 16.49302 -0.011875 0.014063 0.025071 6.09884 4.88884 8.92429 -0.014137 0.004137 0.002495 1.47398 18.27577 19.65769 -0.035675 0.017769 0.060131 4.80267 10.31001 18.37692 -0.003660 0.027465 0.010008 0.31967 20.79867 17.35645 -0.020072 -0.016835 0.001028 7.52388 4.60826 8.37560 0.016130 -0.008744 -0.015957 0.33127 18.08099 20.66659 0.016813 -0.011987 0.008682 6.27844 9.81415 18.44455 0.002746 0.010826 0.016601 6.64480 23.39362 13.65918 -0.047947 0.003793 -0.012720 0.28830 2.22584 11.37691 -0.077630 0.055776 -0.011846 -0.36830 11.99918 15.27580 -0.022096 -0.043883 0.026054 5.10774 23.53089 13.48006 -0.027782 0.009212 -0.014467 1.30349 1.24211 12.13632 -0.003148 0.005459 0.003300 1.06519 12.57935 14.96885 -0.041238 -0.011365 0.005843 0.01594 21.21031 11.80958 0.001080 0.016507 -0.009670 7.73324 4.35787 13.82971 0.003099 0.007526 -0.013594 -0.49065 13.84827 21.25423 -0.006258 0.077605 -0.033717 6.51904 14.57753 16.76212 0.003443 -0.012569 -0.015772 0.23274 21.10874 13.34988 -0.005352 -0.005282 -0.007307 7.38327 4.25982 12.30851 0.012543 0.008138 0.015321 -0.31210 15.31210 20.65075 -0.034672 -0.048496 0.054924 6.15061 13.06011 16.98017 0.007220 0.039037 0.014161 1.35463 20.91128 9.03420 -0.044718 -0.019862 0.025119 5.02152 17.48348 16.75587 0.018870 0.006435 0.003693 2.41668 19.92103 8.46150 0.023800 -0.046232 -0.041695 3.60529 18.09185 17.10737 -0.017153 -0.008201 -0.004001 6.84783 1.54278 13.78678 -0.030241 -0.033329 -0.032824 7.25217 0.03114 13.90538 0.018490 -0.020737 -0.000820 6.12137 6.42193 18.38736 0.019141 0.026248 0.019611 1.05898 8.81099 19.58386 0.006225 0.001430 0.008023 5.81598 7.97238 18.52004 -0.003649 0.027196 -0.006337 1.23468 7.21918 19.96125 0.038045 -0.005144 0.004482 1.58698 2.22343 17.76792 -0.029959 -0.014636 -0.003919 0.77851 1.61591 16.53832 0.003148 -0.010727 0.005038 3.74811 23.04297 18.37692 -0.003660 0.027465 0.010008 5.22388 22.54710 18.44455 0.002746 0.010826 0.016601 -1.42286 24.73213 15.27580 -0.022096 -0.043883 0.026054 0.01063 25.31230 14.96885 -0.041238 -0.011365 0.005843 7.57360 1.84457 16.76212 0.003443 -0.012569 -0.015772 7.20517 0.32716 16.98017 0.007220 0.039037 0.014161 6.07608 4.75053 16.75587 0.018870 0.006435 0.003693 4.65985 5.35890 17.10737 -0.017153 -0.008201 -0.004001 8.87632 7.95130 9.17067 0.016441 -0.016671 0.005465 4.71099 9.92649 10.30623 0.000050 -0.012387 0.010855 5.79226 6.67434 14.08995 0.016080 0.000926 0.002000 1.90675 18.96169 11.28325 0.012061 -0.002796 0.017604 5.74123 2.69207 18.87650 0.000879 -0.027984 0.003827 7.82176 20.68425 9.17067 0.016441 -0.016671 0.005465 -0.84721 17.43454 16.65736 -0.002819 0.010319 0.017406 3.65643 22.65944 10.30623 0.000050 -0.012387 0.010855 2.74354 15.68630 15.31120 0.000593 -0.004547 0.007912 4.73770 19.40730 14.08995 0.016080 0.000926 0.002000 2.96131 6.22873 11.28325 0.012061 -0.002796 0.017604 4.68667 15.42503 18.87650 0.000879 -0.027984 0.003827 1.75404 12.70968 18.99375 -0.007426 0.001567 0.006541 0.20735 4.70158 16.65736 -0.002819 0.010319 0.017406 3.79810 2.95335 15.31120 0.000593 -0.004547 0.007912 2.80860 -0.02327 18.99375 -0.007426 0.001567 0.006541 1.59293 9.71537 10.31285 0.015227 0.012556 -0.005064 7.68177 10.39806 11.14243 0.010014 -0.009122 0.003304 3.06683 6.00329 15.58349 0.016181 0.000572 0.009508 4.70574 19.68180 9.69070 0.000311 -0.002568 -0.005076 2.80490 3.60232 18.33650 -0.013342 0.002741 0.005071 0.53837 22.44832 10.31285 0.015227 0.012556 -0.005064 5.94008 16.13267 15.47116 -0.004327 -0.010826 0.008117 6.62721 23.13102 11.14243 0.010014 -0.009122 0.003304 -0.23072 14.93372 14.53126 0.006700 -0.000086 -0.014221 2.01227 18.73625 15.58349 0.016181 0.000572 0.009508 5.76029 6.94884 9.69070 0.000311 -0.002568 -0.005076 1.75034 16.33527 18.33650 -0.013342 0.002741 0.005071 4.38136 11.72415 20.04635 0.028089 0.021247 -0.010048 6.99464 3.39971 15.47116 -0.004327 -0.010826 0.008117 0.82383 2.20077 14.53126 0.006700 -0.000086 -0.014221 3.32681 24.45710 20.04635 0.028089 0.021247 -0.010048 ----------------------------------------------------------------------------------- total drift: -0.127614 0.276096 -0.153230 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2239347180 eV energy without entropy= -1371.2239347180 energy(sigma->0) = -1371.22393472 d Force = 0.3458256E-02[ 0.214E-02, 0.478E-02] d Energy = 0.3540227E-02-0.820E-04 d Force =-0.1952488E+02[-0.195E+02,-0.196E+02] d Ewald =-0.1952487E+02-0.991E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2434337E-01 (-0.1007066E+01) number of electron 1120.0000034 magnetization augmentation part 70.0827158 magnetization free energy = -0.135033488347E+04 energy without entropy= -0.135033488347E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2166287E-01 (-0.2390210E-01) number of electron 1120.0000034 magnetization augmentation part 70.0816637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8702 0.8702 free energy = -0.135035654634E+04 energy without entropy= -0.135035654634E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.9951714E-03 (-0.5209626E-03) number of electron 1120.0000034 magnetization augmentation part 70.0816942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 1.0414 1.7274 free energy = -0.135035555117E+04 energy without entropy= -0.135035555117E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3303573E-03 (-0.4295590E-03) number of electron 1120.0000034 magnetization augmentation part 70.0819386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 2.0809 0.9169 0.9169 free energy = -0.135035522081E+04 energy without entropy= -0.135035522081E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.6002767E-05 (-0.7587268E-04) number of electron 1120.0000034 magnetization augmentation part 70.0819386 magnetization free energy = -0.135035521481E+04 energy without entropy= -0.135035521481E+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 -43.4124 2 -42.7549 3 -43.4124 4 -42.8004 5 -42.9673 6 -42.8972 7 -42.8389 8 -42.7549 9 -42.6252 10 -42.8004 11 -42.9673 12 -42.9770 13 -42.8972 14 -42.8389 15 -42.6252 16 -42.9770 17 -98.1309 18 -98.8804 19 -98.7134 20 -98.0045 21 -98.1309 22 -98.6077 23 -98.8478 24 -98.8804 25 -98.7134 26 -98.0045 27 -98.8407 28 -98.6077 29 -98.8478 30 -98.6416 31 -98.8407 32 -98.6416 33 -77.7513 34 -77.9574 35 -77.9393 36 -77.2567 37 -78.8749 38 -77.7513 39 -78.1778 40 -78.5182 41 -78.3761 42 -78.4160 43 -77.5826 44 -78.4076 45 -78.3831 46 -77.2951 47 -78.5297 48 -78.0203 49 -77.8420 50 -77.9574 51 -78.3149 52 -78.4137 53 -77.9393 54 -78.2971 55 -78.5938 56 -78.4305 57 -78.2940 58 -77.7116 59 -77.2567 60 -77.9270 61 -78.1976 62 -78.8860 63 -78.7043 64 -78.7978 65 -78.7932 66 -78.6017 67 -78.4633 68 -77.9461 69 -78.8749 70 -79.1779 71 -79.4325 72 -78.6252 73 -78.7082 74 -78.9141 75 -77.8810 76 -78.1778 77 -78.5182 78 -78.1937 79 -78.3761 80 -78.4160 81 -77.5826 82 -78.3881 83 -78.4076 84 -78.3831 85 -77.2951 86 -78.3860 87 -78.5297 88 -78.0203 89 -77.8420 90 -78.4815 91 -78.3149 92 -78.4137 93 -78.2941 94 -78.2971 95 -78.5938 96 -78.3804 97 -78.4305 98 -78.2940 99 -77.7116 100 -78.3456 101 -77.9270 102 -78.1976 103 -77.9917 104 -78.8860 105 -78.8978 106 -78.4583 107 -78.5088 108 -78.7043 109 -78.7978 110 -78.7932 111 -78.6256 112 -78.6017 113 -78.4633 114 -77.9461 115 -78.8104 116 -79.1779 117 -79.4325 118 -79.4008 119 -78.6252 120 -78.7082 121 -78.9141 122 -78.6757 123 -77.8810 124 -78.6289 125 -78.1937 126 -78.3881 127 -78.3860 128 -78.4815 129 -78.2941 130 -78.3804 131 -78.3456 132 -77.9917 133 -78.8978 134 -78.4583 135 -78.5088 136 -78.6256 137 -78.8104 138 -79.4008 139 -78.6757 140 -78.6289 141 -42.6474 142 -42.1859 143 -42.0997 144 -42.5315 145 -42.0060 146 -42.1090 147 -41.3799 148 -41.7507 149 -42.1939 150 -42.8440 151 -41.9014 152 -41.9719 153 -41.6317 154 -42.3449 155 -41.7924 156 -41.2315 157 -42.6474 158 -42.7207 159 -42.8236 160 -42.1859 161 -42.4856 162 -42.8680 163 -41.7084 164 -42.1544 165 -42.9695 166 -42.1362 167 -42.1206 168 -41.6459 169 -41.5250 170 -41.9126 171 -42.0997 172 -42.5895 173 -42.5315 174 -42.4565 175 -41.5071 176 -42.6204 177 -42.1383 178 -40.8628 179 -42.0060 180 -42.1090 181 -41.3799 182 -41.6998 183 -41.7507 184 -42.1939 185 -42.8440 186 -42.1116 187 -41.9014 188 -41.9719 189 -41.6317 190 -41.9351 191 -42.3449 192 -41.7924 193 -41.2315 194 -42.2250 195 -42.7207 196 -42.8236 197 -43.0288 198 -42.4856 199 -42.8680 200 -42.8527 201 -41.7084 202 -42.1544 203 -42.9695 204 -42.1929 205 -42.1362 206 -42.1206 207 -41.6459 208 -42.0238 209 -41.5250 210 -42.1974 211 -41.9126 212 -42.2048 213 -42.5895 214 -42.4565 215 -41.5071 216 -42.6204 217 -42.1383 218 -40.8628 219 -41.6998 220 -42.1116 221 -41.9351 222 -42.2250 223 -43.0288 224 -42.8527 225 -42.1929 226 -42.0238 227 -42.1974 228 -42.2048 229 -39.3565 230 -38.5858 231 -38.8369 232 -38.6630 233 -38.7669 234 -39.3565 235 -39.0408 236 -38.5858 237 -38.8044 238 -38.8369 239 -38.6630 240 -38.7669 241 -38.8218 242 -39.0408 243 -38.8044 244 -38.8218 245 -96.6037 246 -96.3960 247 -97.0752 248 -96.8366 249 -96.6506 250 -96.6037 251 -97.4224 252 -96.3960 253 -96.9721 254 -97.0752 255 -96.8366 256 -96.6506 257 -96.1704 258 -97.4224 259 -96.9721 260 -96.1704 E-fermi : -3.4172 XC(G=0): -4.1978 alpha+bet : -3.4415 Fermi energy: -3.4172270973 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0578 2.00000 2 -32.0578 2.00000 3 -31.7576 2.00000 4 -31.7576 2.00000 5 -31.5658 2.00000 6 -31.5658 2.00000 7 -31.5506 2.00000 8 -31.5506 2.00000 9 -31.5382 2.00000 10 -31.5382 2.00000 11 -31.4938 2.00000 12 -31.4938 2.00000 13 -31.3895 2.00000 14 -31.3895 2.00000 15 -31.3101 2.00000 16 -31.3101 2.00000 17 -27.2991 2.00000 18 -27.2991 2.00000 19 -27.2794 2.00000 20 -27.2794 2.00000 21 -27.2165 2.00000 22 -27.2165 2.00000 23 -27.0619 2.00000 24 -27.0619 2.00000 25 -27.0513 2.00000 26 -27.0513 2.00000 27 -26.9696 2.00000 28 -26.9696 2.00000 29 -26.4638 2.00000 30 -26.4638 2.00000 31 -26.3703 2.00000 32 -26.3703 2.00000 33 -24.0848 2.00000 34 -24.0848 2.00000 35 -24.0523 2.00000 36 -24.0523 2.00000 37 -23.9106 2.00000 38 -23.9106 2.00000 39 -23.6052 2.00000 40 -23.6031 2.00000 41 -23.5705 2.00000 42 -23.5683 2.00000 43 -23.5599 2.00000 44 -23.5591 2.00000 45 -23.5210 2.00000 46 -23.5180 2.00000 47 -23.5028 2.00000 48 -23.5004 2.00000 49 -23.4736 2.00000 50 -23.4735 2.00000 51 -23.4184 2.00000 52 -23.4184 2.00000 53 -23.3960 2.00000 54 -23.3954 2.00000 55 -23.3866 2.00000 56 -23.3857 2.00000 57 -23.3733 2.00000 58 -23.3728 2.00000 59 -23.3112 2.00000 60 -23.3110 2.00000 61 -23.2998 2.00000 62 -23.2997 2.00000 63 -23.2318 2.00000 64 -23.2316 2.00000 65 -23.2229 2.00000 66 -23.2227 2.00000 67 -23.2209 2.00000 68 -23.2209 2.00000 69 -23.1679 2.00000 70 -23.1676 2.00000 71 -23.0913 2.00000 72 -23.0907 2.00000 73 -23.0668 2.00000 74 -23.0667 2.00000 75 -23.0596 2.00000 76 -23.0592 2.00000 77 -23.0322 2.00000 78 -23.0315 2.00000 79 -23.0210 2.00000 80 -23.0198 2.00000 81 -23.0064 2.00000 82 -23.0054 2.00000 83 -22.9987 2.00000 84 -22.9976 2.00000 85 -22.9898 2.00000 86 -22.9890 2.00000 87 -22.9362 2.00000 88 -22.9358 2.00000 89 -22.9050 2.00000 90 -22.9047 2.00000 91 -22.9004 2.00000 92 -22.8992 2.00000 93 -22.8627 2.00000 94 -22.8620 2.00000 95 -22.8396 2.00000 96 -22.8395 2.00000 97 -22.8308 2.00000 98 -22.8307 2.00000 99 -22.7862 2.00000 100 -22.7862 2.00000 101 -22.7727 2.00000 102 -22.7726 2.00000 103 -22.7492 2.00000 104 -22.7491 2.00000 105 -22.7239 2.00000 106 -22.7238 2.00000 107 -22.6796 2.00000 108 -22.6796 2.00000 109 -22.5782 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0.009006 0.010858 2.52656 5.54243 19.65679 -0.060607 0.047233 0.105422 1.37655 8.06913 17.36041 -0.043079 -0.036720 0.005388 6.47178 17.33753 8.37369 -0.002856 -0.020330 -0.012080 1.38726 5.34897 20.66820 -0.032366 -0.061376 0.036014 8.68499 0.28708 10.49674 0.029482 -0.010140 0.001855 7.69487 10.67113 13.65150 -0.067960 0.002119 -0.003361 -0.77088 14.95509 11.36933 -0.138554 0.105672 -0.007122 7.14808 0.29159 10.82617 -0.042956 -0.029082 0.023222 6.15579 10.79978 13.48138 -0.046042 0.004999 -0.035970 0.23629 13.97228 12.13636 0.009144 0.007599 0.003530 1.07070 8.47893 11.80928 0.001919 0.022810 -0.023247 6.67959 17.09171 13.83026 0.006546 0.015802 -0.025729 0.56071 1.11027 21.25317 0.011336 0.143514 -0.085729 1.28918 8.37661 13.34841 -0.015416 -0.017286 -0.016373 6.33188 16.99215 12.30802 0.020532 0.021082 0.030297 0.74558 2.57925 20.65064 -0.052227 -0.077009 0.074965 2.40630 8.18004 9.03706 -0.064710 -0.035779 0.026726 3.45859 7.18855 8.45763 0.075377 -0.069529 -0.063398 0.64166 24.35077 11.52681 -0.047935 -0.035188 0.041175 5.79533 14.27682 13.78105 -0.039704 -0.048598 -0.044750 0.28916 24.40124 13.05123 -0.010970 -0.041555 -0.037660 6.19214 12.76408 13.91322 0.003135 -0.007643 -0.024267 5.06601 19.15431 18.39214 0.027098 0.042287 0.022915 0.00553 21.54316 19.58040 -0.005630 -0.027373 0.015210 4.76184 20.70537 18.51572 -0.021673 0.050345 -0.013062 0.17634 19.95070 19.96377 0.049769 0.009660 -0.006796 5.95234 19.94822 11.30359 -0.000732 0.002372 -0.009684 1.80103 5.42996 14.11010 0.017549 0.024941 0.013406 5.84397 12.96931 20.37175 0.074438 0.063593 -0.007645 0.53503 14.95545 17.76685 -0.048093 -0.026867 -0.003557 6.67867 21.24147 11.85041 -0.003583 -0.003809 -0.005545 0.98446 4.14544 13.66010 0.007538 0.002783 -0.003728 6.35902 14.32475 21.10559 0.034552 0.000959 -0.091383 -0.27528 14.35043 16.53754 0.000999 -0.011695 -0.008516 1.58819 20.55804 16.49168 -0.019239 0.018152 0.031312 6.10092 4.88738 8.91913 -0.023623 0.009006 0.010858 1.47200 18.27538 19.65679 -0.060607 0.047233 0.105422 4.80143 10.31047 18.37513 0.012295 0.019839 0.003570 0.32199 20.80208 17.36041 -0.043079 -0.036720 0.005388 7.52634 4.60457 8.37369 -0.002856 -0.020330 -0.012080 0.33270 18.08193 20.66820 -0.032366 -0.061376 0.036014 6.27824 9.81534 18.44383 0.013545 0.015625 0.026637 6.64031 23.40408 13.65150 -0.067960 0.002119 -0.003361 0.28368 2.22214 11.36933 -0.138554 0.105672 -0.007122 -0.37101 11.99179 15.28883 -0.023672 -0.052348 0.020448 5.10123 23.53273 13.48138 -0.046042 0.004999 -0.035970 1.29085 1.23932 12.13636 0.009144 0.007599 0.003530 1.05583 12.58209 14.97254 -0.048712 -0.033175 0.004723 0.01614 21.21189 11.80928 0.001919 0.022810 -0.023247 7.73415 4.35875 13.83026 0.006546 0.015802 -0.025729 -0.49385 13.84322 21.25317 0.011336 0.143514 -0.085729 6.52135 14.58042 16.76020 0.007719 -0.021577 -0.003657 0.23463 21.10957 13.34841 -0.015416 -0.017286 -0.016373 7.38644 4.25920 12.30802 0.020532 0.021082 0.030297 -0.30898 15.31221 20.65064 -0.052227 -0.077009 0.074965 6.15151 13.06295 16.97678 0.010515 0.040230 0.019692 1.35174 20.91299 9.03706 -0.064710 -0.035779 0.026726 5.02202 17.48490 16.75901 0.026862 0.003209 -0.002366 2.40403 19.92150 8.45763 0.075377 -0.069529 -0.063398 3.60574 18.09219 17.10956 -0.023967 -0.006791 -0.004830 6.84989 1.54386 13.78105 -0.039704 -0.048598 -0.044750 7.24670 0.03112 13.91322 0.003135 -0.007643 -0.024267 6.12056 6.42135 18.39214 0.027098 0.042287 0.022915 1.06009 8.81020 19.58040 -0.005630 -0.027373 0.015210 5.81640 7.97242 18.51572 -0.021673 0.050345 -0.013062 1.23090 7.21774 19.96377 0.049769 0.009660 -0.006796 1.58959 2.22249 17.76685 -0.048093 -0.026867 -0.003557 0.77928 1.61747 16.53754 0.000999 -0.011695 -0.008516 3.74687 23.04343 18.37513 0.012295 0.019839 0.003570 5.22369 22.54829 18.44383 0.013545 0.015625 0.026637 -1.42556 24.72475 15.28883 -0.023672 -0.052348 0.020448 0.00127 25.31505 14.97254 -0.048712 -0.033175 0.004723 7.57591 1.84747 16.76020 0.007719 -0.021577 -0.003657 7.20607 0.33000 16.97678 0.010515 0.040230 0.019692 6.07658 4.75195 16.75901 0.026862 0.003209 -0.002366 4.66030 5.35923 17.10956 -0.023967 -0.006791 -0.004830 8.88055 7.94970 9.17151 0.017079 -0.020812 0.007392 4.71385 9.92565 10.30625 -0.005262 -0.013332 0.011182 5.79276 6.67504 14.09030 0.018396 0.002374 0.000710 1.90660 18.95953 11.28327 0.014156 0.002264 0.018880 5.74162 2.68840 18.87344 0.001171 -0.020898 0.006725 7.82599 20.68266 9.17151 0.017079 -0.020812 0.007392 -0.84658 17.43434 16.65774 -0.001393 0.012264 0.019613 3.65929 22.65861 10.30625 -0.005262 -0.013332 0.011182 2.74745 15.68737 15.31434 -0.004012 -0.004979 -0.000611 4.73820 19.40800 14.09030 0.018396 0.002374 0.000710 2.96116 6.22658 11.28327 0.014156 0.002264 0.018880 4.68706 15.42136 18.87344 0.001171 -0.020898 0.006725 1.75446 12.71046 18.99467 -0.006513 0.003396 0.004027 0.20798 4.70139 16.65774 -0.001393 0.012264 0.019613 3.80201 2.95441 15.31434 -0.004012 -0.004979 -0.000611 2.80902 -0.02249 18.99467 -0.006513 0.003396 0.004027 1.59489 9.71878 10.31469 0.016563 0.012614 -0.010462 7.68498 10.39898 11.14490 0.008460 -0.006090 0.000317 3.06681 6.00308 15.58612 0.020670 0.000007 0.009583 4.70637 19.67981 9.68977 -0.001439 -0.002338 -0.008118 2.80453 3.60147 18.33985 -0.012750 0.000994 0.004089 0.54033 22.45173 10.31469 0.016563 0.012614 -0.010462 5.94256 16.13643 15.47191 -0.005830 -0.014439 0.010598 6.63042 23.13193 11.14490 0.008460 -0.006090 0.000317 -0.22561 14.93710 14.52877 0.004610 -0.003436 -0.009562 2.01225 18.73604 15.58612 0.020670 0.000007 0.009583 5.76093 6.94685 9.68977 -0.001439 -0.002338 -0.008118 1.74997 16.33442 18.33985 -0.012750 0.000994 0.004089 4.38425 11.72955 20.04757 0.030483 0.024935 -0.013033 6.99712 3.40347 15.47191 -0.005830 -0.014439 0.010598 0.82895 2.20415 14.52877 0.004610 -0.003436 -0.009562 3.32969 24.46250 20.04757 0.030483 0.024935 -0.013033 ----------------------------------------------------------------------------------- total drift: -0.152672 0.258392 -0.026666 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2231651016 eV energy without entropy= -1371.2231651016 energy(sigma->0) = -1371.22316510 d Force =-0.6863395E-03[-0.565E-02, 0.427E-02] d Energy =-0.7696164E-03 0.833E-04 d Force =-0.3887927E+02[-0.388E+02,-0.390E+02] d Ewald =-0.3887918E+02-0.867E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2877802E-02 (-0.3268229E+00) number of electron 1120.0000028 magnetization augmentation part 70.0778117 magnetization free energy = -0.135035234301E+04 energy without entropy= -0.135035234301E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.6862711E-02 (-0.7569169E-02) number of electron 1120.0000028 magnetization augmentation part 70.0789699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8488 0.8488 free energy = -0.135035920572E+04 energy without entropy= -0.135035920572E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3090767E-03 (-0.1679016E-03) number of electron 1120.0000028 magnetization augmentation part 70.0779981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 1.0647 1.6769 free energy = -0.135035889664E+04 energy without entropy= -0.135035889664E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.8017778E-04 (-0.1324729E-03) number of electron 1120.0000028 magnetization augmentation part 70.0773283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3116 2.0955 0.9197 0.9197 free energy = -0.135035881647E+04 energy without entropy= -0.135035881647E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1467853E-04 (-0.2275198E-04) number of electron 1120.0000028 magnetization augmentation part 70.0773283 magnetization free energy = -0.135035883114E+04 energy without entropy= -0.135035883114E+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 -43.4115 2 -42.7565 3 -43.4115 4 -42.8042 5 -42.9641 6 -42.8979 7 -42.8392 8 -42.7565 9 -42.6254 10 -42.8042 11 -42.9641 12 -42.9746 13 -42.8979 14 -42.8392 15 -42.6254 16 -42.9746 17 -98.1300 18 -98.8855 19 -98.7176 20 -98.0067 21 -98.1300 22 -98.6102 23 -98.8540 24 -98.8855 25 -98.7176 26 -98.0067 27 -98.8394 28 -98.6102 29 -98.8540 30 -98.6444 31 -98.8394 32 -98.6444 33 -77.7432 34 -77.9488 35 -77.9384 36 -77.2715 37 -78.8638 38 -77.7432 39 -78.1757 40 -78.5146 41 -78.3836 42 -78.4182 43 -77.5795 44 -78.4092 45 -78.3855 46 -77.2959 47 -78.5378 48 -78.0174 49 -77.8437 50 -77.9488 51 -78.3135 52 -78.4236 53 -77.9384 54 -78.2982 55 -78.6008 56 -78.4337 57 -78.2986 58 -77.7201 59 -77.2715 60 -77.9304 61 -78.1988 62 -78.8875 63 -78.7053 64 -78.8016 65 -78.7985 66 -78.6044 67 -78.4627 68 -77.9431 69 -78.8638 70 -79.1835 71 -79.4306 72 -78.6269 73 -78.7115 74 -78.9174 75 -77.8791 76 -78.1757 77 -78.5146 78 -78.1989 79 -78.3836 80 -78.4182 81 -77.5795 82 -78.3856 83 -78.4092 84 -78.3855 85 -77.2959 86 -78.3876 87 -78.5378 88 -78.0174 89 -77.8437 90 -78.4802 91 -78.3135 92 -78.4236 93 -78.3002 94 -78.2982 95 -78.6008 96 -78.3778 97 -78.4337 98 -78.2986 99 -77.7201 100 -78.3386 101 -77.9304 102 -78.1988 103 -77.9884 104 -78.8875 105 -78.9001 106 -78.4560 107 -78.5048 108 -78.7053 109 -78.8016 110 -78.7985 111 -78.6243 112 -78.6044 113 -78.4627 114 -77.9431 115 -78.8036 116 -79.1835 117 -79.4306 118 -79.4028 119 -78.6269 120 -78.7115 121 -78.9174 122 -78.6702 123 -77.8791 124 -78.6296 125 -78.1989 126 -78.3856 127 -78.3876 128 -78.4802 129 -78.3002 130 -78.3778 131 -78.3386 132 -77.9884 133 -78.9001 134 -78.4560 135 -78.5048 136 -78.6243 137 -78.8036 138 -79.4028 139 -78.6702 140 -78.6296 141 -42.6367 142 -42.1629 143 -42.1013 144 -42.5297 145 -42.0101 146 -42.1105 147 -41.3861 148 -41.7525 149 -42.1950 150 -42.8538 151 -41.9048 152 -41.9698 153 -41.6400 154 -42.3409 155 -41.7953 156 -41.2158 157 -42.6367 158 -42.7305 159 -42.8143 160 -42.1629 161 -42.4877 162 -42.8660 163 -41.7069 164 -42.1587 165 -42.9826 166 -42.1400 167 -42.1257 168 -41.6443 169 -41.5287 170 -41.8990 171 -42.1013 172 -42.5921 173 -42.5297 174 -42.4653 175 -41.5083 176 -42.6219 177 -42.1330 178 -40.8607 179 -42.0101 180 -42.1105 181 -41.3861 182 -41.7038 183 -41.7525 184 -42.1950 185 -42.8538 186 -42.1082 187 -41.9048 188 -41.9698 189 -41.6400 190 -41.9315 191 -42.3409 192 -41.7953 193 -41.2158 194 -42.2196 195 -42.7305 196 -42.8143 197 -43.0353 198 -42.4877 199 -42.8660 200 -42.8539 201 -41.7069 202 -42.1587 203 -42.9826 204 -42.1943 205 -42.1400 206 -42.1257 207 -41.6443 208 -42.0207 209 -41.5287 210 -42.1954 211 -41.8990 212 -42.2036 213 -42.5921 214 -42.4653 215 -41.5083 216 -42.6219 217 -42.1330 218 -40.8607 219 -41.7038 220 -42.1082 221 -41.9315 222 -42.2196 223 -43.0353 224 -42.8539 225 -42.1943 226 -42.0207 227 -42.1954 228 -42.2036 229 -39.3564 230 -38.5856 231 -38.8366 232 -38.6646 233 -38.7653 234 -39.3564 235 -39.0423 236 -38.5856 237 -38.8050 238 -38.8366 239 -38.6646 240 -38.7653 241 -38.8203 242 -39.0423 243 -38.8050 244 -38.8203 245 -96.6060 246 -96.3960 247 -97.0740 248 -96.8390 249 -96.6490 250 -96.6060 251 -97.4217 252 -96.3960 253 -96.9730 254 -97.0740 255 -96.8390 256 -96.6490 257 -96.1680 258 -97.4217 259 -96.9730 260 -96.1680 E-fermi : -3.4198 XC(G=0): -4.2008 alpha+bet : -3.4415 Fermi energy: -3.4197563018 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0578 2.00000 2 -32.0578 2.00000 3 -31.7590 2.00000 4 -31.7590 2.00000 5 -31.5656 2.00000 6 -31.5656 2.00000 7 -31.5492 2.00000 8 -31.5492 2.00000 9 -31.5387 2.00000 10 -31.5387 2.00000 11 -31.4922 2.00000 12 -31.4922 2.00000 13 -31.3910 2.00000 14 -31.3910 2.00000 15 -31.3100 2.00000 16 -31.3100 2.00000 17 -27.3016 2.00000 18 -27.3016 2.00000 19 -27.2771 2.00000 20 -27.2771 2.00000 21 -27.2138 2.00000 22 -27.2138 2.00000 23 -27.0589 2.00000 24 -27.0589 2.00000 25 -27.0456 2.00000 26 -27.0456 2.00000 27 -26.9640 2.00000 28 -26.9640 2.00000 29 -26.4639 2.00000 30 -26.4639 2.00000 31 -26.3727 2.00000 32 -26.3727 2.00000 33 -24.0868 2.00000 34 -24.0868 2.00000 35 -24.0470 2.00000 36 -24.0470 2.00000 37 -23.9147 2.00000 38 -23.9147 2.00000 39 -23.6031 2.00000 40 -23.6001 2.00000 41 -23.5786 2.00000 42 -23.5755 2.00000 43 -23.5566 2.00000 44 -23.5556 2.00000 45 -23.5244 2.00000 46 -23.5214 2.00000 47 -23.5008 2.00000 48 -23.4985 2.00000 49 -23.4704 2.00000 50 -23.4703 2.00000 51 -23.4177 2.00000 52 -23.4175 2.00000 53 -23.3983 2.00000 54 -23.3976 2.00000 55 -23.3865 2.00000 56 -23.3860 2.00000 57 -23.3725 2.00000 58 -23.3722 2.00000 59 -23.3131 2.00000 60 -23.3128 2.00000 61 -23.3065 2.00000 62 -23.3064 2.00000 63 -23.2314 2.00000 64 -23.2312 2.00000 65 -23.2237 2.00000 66 -23.2234 2.00000 67 -23.2218 2.00000 68 -23.2217 2.00000 69 -23.1674 2.00000 70 -23.1670 2.00000 71 -23.0961 2.00000 72 -23.0957 2.00000 73 -23.0622 2.00000 74 -23.0617 2.00000 75 -23.0612 2.00000 76 -23.0612 2.00000 77 -23.0351 2.00000 78 -23.0341 2.00000 79 -23.0241 2.00000 80 -23.0234 2.00000 81 -23.0052 2.00000 82 -23.0049 2.00000 83 -22.9970 2.00000 84 -22.9964 2.00000 85 -22.9875 2.00000 86 -22.9870 2.00000 87 -22.9361 2.00000 88 -22.9356 2.00000 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6.15950 10.79873 13.48063 -0.035450 0.007614 -0.023257 0.24349 13.97387 12.13633 0.001481 0.005962 0.004289 1.07059 8.47803 11.80945 0.001397 0.019266 -0.014781 6.67907 17.09120 13.82994 0.004926 0.011736 -0.019010 0.56253 1.11314 21.25378 0.000931 0.105564 -0.055428 1.28811 8.37614 13.34925 -0.010009 -0.010190 -0.010771 6.33007 16.99251 12.30830 0.016235 0.014209 0.022428 0.74380 2.57919 20.65070 -0.041920 -0.060830 0.063769 2.40795 8.17906 9.03543 -0.054064 -0.028478 0.025994 3.46579 7.18828 8.45983 0.044374 -0.056314 -0.050659 0.64178 24.35123 11.52620 -0.043679 -0.026948 0.041904 5.79416 14.27620 13.78431 -0.034539 -0.038797 -0.037525 0.28930 24.40046 13.04979 -0.007744 -0.034052 -0.033924 6.19526 12.76409 13.90876 0.011944 -0.015307 -0.010122 5.06647 19.15464 18.38942 0.022470 0.032801 0.021023 0.00490 21.54361 19.58237 0.001157 -0.011011 0.010774 4.76160 20.70535 18.51818 -0.011078 0.037234 -0.009370 0.17850 19.95152 19.96234 0.043239 0.000941 -0.000399 5.95202 19.94825 11.30486 -0.002645 0.000373 -0.011656 1.80071 5.42873 14.10947 0.017273 0.022699 0.014796 5.84203 12.96723 20.36970 0.059178 0.049513 -0.005948 0.53355 14.95598 17.76746 -0.037637 -0.019583 -0.003519 6.67892 21.24119 11.85046 -0.004481 -0.003896 -0.003745 0.98330 4.14364 13.66092 0.008326 0.006042 -0.002390 6.35945 14.31734 21.10986 0.026951 0.013813 -0.074808 -0.27572 14.34954 16.53798 0.002342 -0.010784 -0.001239 1.58906 20.55858 16.49244 -0.015451 0.016176 0.027748 6.09974 4.88821 8.92207 -0.017943 0.006080 0.006110 1.47313 18.27560 19.65730 -0.046701 0.030630 0.079850 4.80214 10.31021 18.37615 0.003070 0.024729 0.007311 0.32067 20.80014 17.35815 -0.030128 -0.025183 0.002380 7.52494 4.60667 8.37478 0.007667 -0.014279 -0.014097 0.33189 18.08139 20.66728 -0.004657 -0.033511 0.020825 6.27835 9.81466 18.44424 0.007948 0.013177 0.021037 6.64287 23.39812 13.65587 -0.055572 0.003157 -0.009324 0.28631 2.22424 11.37364 -0.103240 0.077061 -0.009169 -0.36947 11.99600 15.28141 -0.023426 -0.047650 0.024561 5.10494 23.53168 13.48063 -0.035450 0.007614 -0.023257 1.29805 1.24091 12.13633 0.001481 0.005962 0.004289 1.06116 12.58053 14.97044 -0.044188 -0.018763 0.005626 0.01603 21.21099 11.80945 0.001397 0.019266 -0.014781 7.73363 4.35825 13.82994 0.004926 0.011736 -0.019010 -0.49203 13.84610 21.25378 0.000931 0.105564 -0.055428 6.52004 14.57877 16.76129 0.005475 -0.015716 -0.010788 0.23355 21.10910 13.34925 -0.010009 -0.010190 -0.010771 7.38463 4.25955 12.30830 0.016235 0.014209 0.022428 -0.31075 15.31214 20.65070 -0.041920 -0.060830 0.063769 6.15100 13.06134 16.97871 0.008367 0.039669 0.016192 1.35339 20.91202 9.03543 -0.054064 -0.028478 0.025994 5.02174 17.48409 16.75722 0.022318 0.005312 0.001755 2.41123 19.92123 8.45983 0.044374 -0.056314 -0.050659 3.60548 18.09200 17.10831 -0.019610 -0.007586 -0.003917 6.84872 1.54325 13.78431 -0.034539 -0.038797 -0.037525 7.24981 0.03113 13.90876 0.011944 -0.015307 -0.010122 6.12103 6.42168 18.38942 0.022470 0.032801 0.021023 1.05946 8.81065 19.58237 0.001157 -0.011011 0.010774 5.81616 7.97239 18.51818 -0.011078 0.037234 -0.009370 1.23305 7.21856 19.96234 0.043239 0.000941 -0.000399 1.58810 2.22303 17.76746 -0.037637 -0.019583 -0.003519 0.77884 1.61658 16.53798 0.002342 -0.010784 -0.001239 3.74758 23.04317 18.37615 0.003070 0.024729 0.007311 5.22379 22.54761 18.44424 0.007948 0.013177 0.021037 -1.42403 24.72895 15.28141 -0.023426 -0.047650 0.024561 0.00660 25.31348 14.97044 -0.044188 -0.018763 0.005626 7.57459 1.84582 16.76129 0.005475 -0.015716 -0.010788 7.20556 0.32838 16.97871 0.008367 0.039669 0.016192 6.07630 4.75114 16.75722 0.022318 0.005312 0.001755 4.66004 5.35904 17.10831 -0.019610 -0.007586 -0.003917 8.87814 7.95061 9.17103 0.016785 -0.018180 0.008057 4.71222 9.92613 10.30624 -0.000438 -0.012930 0.012796 5.79248 6.67464 14.09010 0.017202 0.001808 0.001800 1.90669 18.96076 11.28326 0.013189 0.000852 0.018111 5.74140 2.69049 18.87518 0.000202 -0.023463 0.004909 7.82358 20.68356 9.17103 0.016785 -0.018180 0.008057 -0.84694 17.43445 16.65752 -0.002109 0.011394 0.018192 3.65766 22.65908 10.30624 -0.000438 -0.012930 0.012796 2.74523 15.68676 15.31255 -0.001255 -0.005921 0.004957 4.73792 19.40760 14.09010 0.017202 0.001808 0.001800 2.96124 6.22781 11.28326 0.013189 0.000852 0.018111 4.68684 15.42345 18.87518 0.000202 -0.023463 0.004909 1.75422 12.71002 18.99414 -0.006681 0.002235 0.006561 0.20762 4.70150 16.65752 -0.002109 0.011394 0.018192 3.79979 2.95381 15.31255 -0.001255 -0.005921 0.004957 2.80878 -0.02294 18.99414 -0.006681 0.002235 0.006561 1.59378 9.71684 10.31364 0.016047 0.012013 -0.008828 7.68315 10.39846 11.14349 0.008898 -0.006598 0.001109 3.06682 6.00320 15.58462 0.018992 0.000717 0.010582 4.70601 19.68094 9.69030 -0.000659 -0.002362 -0.007361 2.80474 3.60195 18.33794 -0.012624 0.002482 0.004876 0.53922 22.44979 10.31364 0.016047 0.012013 -0.008828 5.94115 16.13429 15.47148 -0.005128 -0.012496 0.009792 6.62859 23.13141 11.14349 0.008898 -0.006598 0.001109 -0.22852 14.93518 14.53019 0.005198 -0.001365 -0.012079 2.01226 18.73615 15.58462 0.018992 0.000717 0.010582 5.76057 6.94798 9.69030 -0.000659 -0.002362 -0.007361 1.75018 16.33491 18.33794 -0.012624 0.002482 0.004876 4.38261 11.72647 20.04688 0.029239 0.022549 -0.011472 6.99571 3.40133 15.47148 -0.005128 -0.012496 0.009792 0.82604 2.20222 14.53019 0.005198 -0.001365 -0.012079 3.32805 24.45943 20.04688 0.029239 0.022549 -0.011472 ----------------------------------------------------------------------------------- total drift: -0.134608 0.218695 -0.133251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2249433522 eV energy without entropy= -1371.2249433522 energy(sigma->0) = -1371.22494335 d Force = 0.1589668E-02[-0.341E-04, 0.321E-02] d Energy = 0.1778251E-02-0.189E-03 d Force = 0.2210215E+02[ 0.221E+02, 0.221E+02] d Ewald = 0.2210213E+02 0.171E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1650471E-02 (-0.3723898E+00) number of electron 1120.0000035 magnetization augmentation part 70.0800360 magnetization free energy = -0.135035716600E+04 energy without entropy= -0.135035716600E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.8158464E-02 (-0.9103781E-02) number of electron 1120.0000035 magnetization augmentation part 70.0809486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 1.0018 free energy = -0.135036532446E+04 energy without entropy= -0.135036532446E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.5220595E-03 (-0.2145425E-03) number of electron 1120.0000035 magnetization augmentation part 70.0806359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4144 1.0655 1.7633 free energy = -0.135036480240E+04 energy without entropy= -0.135036480240E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1297791E-03 (-0.1340825E-03) number of electron 1120.0000035 magnetization augmentation part 70.0802524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3338 2.0605 0.9705 0.9705 free energy = -0.135036467262E+04 energy without entropy= -0.135036467262E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.4854344E-05 (-0.2029144E-04) number of electron 1120.0000035 magnetization augmentation part 70.0802524 magnetization free energy = -0.135036466777E+04 energy without entropy= -0.135036466777E+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 -43.4151 2 -42.7580 3 -43.4151 4 -42.8093 5 -42.9701 6 -42.9003 7 -42.8464 8 -42.7580 9 -42.6238 10 -42.8093 11 -42.9701 12 -42.9714 13 -42.9003 14 -42.8464 15 -42.6238 16 -42.9714 17 -98.1302 18 -98.8819 19 -98.7191 20 -98.0082 21 -98.1302 22 -98.6151 23 -98.8504 24 -98.8819 25 -98.7191 26 -98.0082 27 -98.8412 28 -98.6151 29 -98.8504 30 -98.6429 31 -98.8412 32 -98.6429 33 -77.7463 34 -77.9487 35 -77.9400 36 -77.2726 37 -78.8743 38 -77.7463 39 -78.1768 40 -78.5223 41 -78.3840 42 -78.4146 43 -77.5746 44 -78.4005 45 -78.3995 46 -77.2954 47 -78.5371 48 -78.0072 49 -77.8495 50 -77.9487 51 -78.3258 52 -78.4388 53 -77.9400 54 -78.3076 55 -78.6039 56 -78.4285 57 -78.3120 58 -77.7205 59 -77.2726 60 -77.9262 61 -78.1638 62 -78.8898 63 -78.7045 64 -78.7978 65 -78.7956 66 -78.6066 67 -78.4620 68 -77.9488 69 -78.8743 70 -79.1770 71 -79.4285 72 -78.6277 73 -78.7114 74 -78.9134 75 -77.8864 76 -78.1768 77 -78.5223 78 -78.2119 79 -78.3840 80 -78.4146 81 -77.5746 82 -78.3788 83 -78.4005 84 -78.3995 85 -77.2954 86 -78.3993 87 -78.5371 88 -78.0072 89 -77.8495 90 -78.4901 91 -78.3258 92 -78.4388 93 -78.3104 94 -78.3076 95 -78.6039 96 -78.3730 97 -78.4285 98 -78.3120 99 -77.7205 100 -78.3326 101 -77.9262 102 -78.1638 103 -77.9671 104 -78.8898 105 -78.9011 106 -78.4582 107 -78.5114 108 -78.7045 109 -78.7978 110 -78.7956 111 -78.6256 112 -78.6066 113 -78.4620 114 -77.9488 115 -78.8083 116 -79.1770 117 -79.4285 118 -79.4051 119 -78.6277 120 -78.7114 121 -78.9134 122 -78.6708 123 -77.8864 124 -78.6217 125 -78.2119 126 -78.3788 127 -78.3993 128 -78.4900 129 -78.3104 130 -78.3730 131 -78.3326 132 -77.9671 133 -78.9011 134 -78.4582 135 -78.5114 136 -78.6256 137 -78.8083 138 -79.4051 139 -78.6708 140 -78.6217 141 -42.6462 142 -42.1861 143 -42.1004 144 -42.5287 145 -42.0046 146 -42.1018 147 -41.3985 148 -41.7510 149 -42.1931 150 -42.8576 151 -41.9151 152 -41.9665 153 -41.6622 154 -42.3341 155 -41.7922 156 -41.2279 157 -42.6462 158 -42.7325 159 -42.7859 160 -42.1861 161 -42.4729 162 -42.8751 163 -41.7071 164 -42.1600 165 -42.9827 166 -42.1429 167 -42.1348 168 -41.6393 169 -41.5475 170 -41.8941 171 -42.1004 172 -42.6123 173 -42.5287 174 -42.4514 175 -41.5207 176 -42.6303 177 -42.1274 178 -40.8542 179 -42.0046 180 -42.1018 181 -41.3985 182 -41.7117 183 -41.7510 184 -42.1931 185 -42.8576 186 -42.1082 187 -41.9151 188 -41.9665 189 -41.6622 190 -41.9332 191 -42.3341 192 -41.7922 193 -41.2279 194 -42.2188 195 -42.7325 196 -42.7859 197 -43.0251 198 -42.4729 199 -42.8751 200 -42.8713 201 -41.7071 202 -42.1600 203 -42.9827 204 -42.1866 205 -42.1429 206 -42.1348 207 -41.6393 208 -42.0284 209 -41.5475 210 -42.1834 211 -41.8941 212 -42.1967 213 -42.6123 214 -42.4514 215 -41.5207 216 -42.6303 217 -42.1274 218 -40.8542 219 -41.7117 220 -42.1082 221 -41.9332 222 -42.2188 223 -43.0251 224 -42.8713 225 -42.1866 226 -42.0284 227 -42.1834 228 -42.1967 229 -39.3587 230 -38.5878 231 -38.8309 232 -38.6640 233 -38.7628 234 -39.3587 235 -39.0404 236 -38.5878 237 -38.8002 238 -38.8309 239 -38.6640 240 -38.7628 241 -38.8187 242 -39.0404 243 -38.8002 244 -38.8187 245 -96.6063 246 -96.3973 247 -97.0716 248 -96.8387 249 -96.6428 250 -96.6063 251 -97.4185 252 -96.3973 253 -96.9715 254 -97.0716 255 -96.8387 256 -96.6428 257 -96.1642 258 -97.4185 259 -96.9715 260 -96.1642 E-fermi : -3.4189 XC(G=0): -4.1966 alpha+bet : -3.4415 Fermi energy: -3.4188541793 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0601 2.00000 2 -32.0601 2.00000 3 -31.7572 2.00000 4 -31.7572 2.00000 5 -31.5599 2.00000 6 -31.5599 2.00000 7 -31.5475 2.00000 8 -31.5475 2.00000 9 -31.5341 2.00000 10 -31.5341 2.00000 11 -31.4897 2.00000 12 -31.4897 2.00000 13 -31.3904 2.00000 14 -31.3904 2.00000 15 -31.3122 2.00000 16 -31.3122 2.00000 17 -27.2996 2.00000 18 -27.2996 2.00000 19 -27.2781 2.00000 20 -27.2781 2.00000 21 -27.2152 2.00000 22 -27.2152 2.00000 23 -27.0598 2.00000 24 -27.0598 2.00000 25 -27.0564 2.00000 26 -27.0564 2.00000 27 -26.9648 2.00000 28 -26.9648 2.00000 29 -26.4700 2.00000 30 -26.4700 2.00000 31 -26.3653 2.00000 32 -26.3653 2.00000 33 -24.0896 2.00000 34 -24.0896 2.00000 35 -24.0415 2.00000 36 -24.0415 2.00000 37 -23.9107 2.00000 38 -23.9107 2.00000 39 -23.6036 2.00000 40 -23.6009 2.00000 41 -23.5763 2.00000 42 -23.5736 2.00000 43 -23.5627 2.00000 44 -23.5618 2.00000 45 -23.5262 2.00000 46 -23.5232 2.00000 47 -23.5050 2.00000 48 -23.5026 2.00000 49 -23.4763 2.00000 50 -23.4763 2.00000 51 -23.4190 2.00000 52 -23.4187 2.00000 53 -23.3980 2.00000 54 -23.3972 2.00000 55 -23.3864 2.00000 56 -23.3863 2.00000 57 -23.3685 2.00000 58 -23.3684 2.00000 59 -23.3122 2.00000 60 -23.3121 2.00000 61 -23.3106 2.00000 62 -23.3106 2.00000 63 -23.2312 2.00000 64 -23.2309 2.00000 65 -23.2254 2.00000 66 -23.2253 2.00000 67 -23.2224 2.00000 68 -23.2223 2.00000 69 -23.1709 2.00000 70 -23.1706 2.00000 71 -23.0964 2.00000 72 -23.0960 2.00000 73 -23.0693 2.00000 74 -23.0689 2.00000 75 -23.0568 2.00000 76 -23.0568 2.00000 77 -23.0419 2.00000 78 -23.0407 2.00000 79 -23.0077 2.00000 80 -23.0074 2.00000 81 -23.0055 2.00000 82 -23.0049 2.00000 83 -22.9995 2.00000 84 -22.9995 2.00000 85 -22.9776 2.00000 86 -22.9775 2.00000 87 -22.9427 2.00000 88 -22.9421 2.00000 89 -22.9181 2.00000 90 -22.9180 2.00000 91 -22.8977 2.00000 92 -22.8970 2.00000 93 -22.8636 2.00000 94 -22.8632 2.00000 95 -22.8470 2.00000 96 -22.8469 2.00000 97 -22.8374 2.00000 98 -22.8374 2.00000 99 -22.7942 2.00000 100 -22.7940 2.00000 101 -22.7627 2.00000 102 -22.7627 2.00000 103 -22.7440 2.00000 104 -22.7439 2.00000 105 -22.7169 2.00000 106 -22.7168 2.00000 107 -22.6742 2.00000 108 -22.6741 2.00000 109 -22.5798 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-0.005485 0.002708 2.52590 5.54285 19.65790 -0.008683 -0.006603 0.022676 1.37615 8.06880 17.36047 0.001690 -0.009947 -0.013882 6.47190 17.33730 8.37348 0.014597 -0.010839 -0.012732 1.38721 5.34852 20.66850 -0.027923 -0.058986 0.031154 8.68525 0.28715 10.49675 0.020879 -0.005510 0.003416 7.69407 10.67124 13.65132 -0.025109 -0.010975 -0.025526 -0.77234 14.95614 11.36915 -0.028754 0.037447 -0.020346 7.14796 0.29155 10.82622 -0.049722 -0.034598 0.023978 6.15525 10.79989 13.48106 -0.008690 0.012232 0.000534 0.23623 13.97234 12.13642 0.015225 -0.008605 0.034730 1.07072 8.47921 11.80907 0.001123 0.016800 -0.014470 6.67966 17.09188 13.83000 0.001754 0.006795 -0.010940 0.56071 1.11170 21.25239 -0.006045 0.097540 -0.037271 1.28906 8.37648 13.34826 -0.010953 -0.011453 -0.006051 6.33212 16.99235 12.30833 0.003149 0.003249 0.009871 0.74502 2.57841 20.65153 -0.044370 -0.078548 0.059330 2.40553 8.17965 9.03744 -0.062121 0.027713 0.044861 3.45912 7.18777 8.45690 -0.013876 -0.054225 -0.034321 0.64105 24.35039 11.52740 -0.040958 -0.026002 0.037026 5.79486 14.27628 13.78049 -0.024000 0.020644 -0.009256 0.28905 24.40078 13.05077 0.000100 -0.021367 -0.046454 6.19227 12.76386 13.91314 -0.010053 0.013796 -0.035845 5.06631 19.15476 18.39246 0.007989 -0.000420 -0.000565 0.00555 21.54300 19.58053 0.004749 -0.001940 0.012041 4.76169 20.70589 18.51557 0.001186 0.018172 -0.001351 0.17692 19.95070 19.96378 0.025653 0.027343 -0.015416 5.95231 19.94823 11.30341 0.003674 0.003384 -0.003087 1.80127 5.43029 14.11032 0.007260 0.018450 0.001852 5.84482 12.97003 20.37169 0.032882 0.027816 -0.000747 0.53453 14.95517 17.76680 -0.021212 0.003195 0.005202 6.67860 21.24142 11.85036 -0.002795 -0.004874 -0.003868 0.98459 4.14555 13.66005 0.007898 0.002830 -0.003158 6.35939 14.32503 21.10450 0.015760 0.032279 -0.047714 -0.27524 14.35029 16.53752 0.005026 -0.012082 0.005084 1.58796 20.55826 16.49206 0.004935 -0.012557 0.008222 6.10068 4.88745 8.91919 -0.008157 -0.005485 0.002708 1.47134 18.27581 19.65790 -0.008683 -0.006603 0.022676 4.80147 10.31082 18.37522 0.011679 0.020127 0.004425 0.32159 20.80175 17.36047 0.001690 -0.009947 -0.013882 7.52646 4.60435 8.37348 0.014597 -0.010839 -0.012732 0.33265 18.08147 20.66850 -0.027923 -0.058986 0.031154 6.27835 9.81553 18.44412 -0.008513 0.014195 0.010253 6.63951 23.40419 13.65132 -0.025109 -0.010975 -0.025526 0.28222 2.22318 11.36915 -0.028754 0.037447 -0.020346 -0.37135 11.99108 15.28925 -0.005667 -0.054377 0.015316 5.10069 23.53285 13.48106 -0.008690 0.012232 0.000534 1.29079 1.23939 12.13642 0.015225 -0.008605 0.034730 1.05515 12.58185 14.97264 -0.026384 0.013317 0.005430 0.01616 21.21216 11.80907 0.001123 0.016800 -0.014470 7.73422 4.35892 13.83000 0.001754 0.006795 -0.010940 -0.49385 13.84466 21.25239 -0.006045 0.097540 -0.037271 6.52144 14.58022 16.76004 0.007674 -0.028865 0.004285 0.23450 21.10943 13.34826 -0.010953 -0.011453 -0.006051 7.38668 4.25939 12.30833 0.003149 0.003249 0.009871 -0.30954 15.31136 20.65153 -0.044370 -0.078548 0.059330 6.15164 13.06352 16.97699 -0.007820 0.008745 0.006627 1.35097 20.91261 9.03744 -0.062121 0.027713 0.044861 5.02233 17.48498 16.75905 0.010007 0.014852 0.020183 2.40456 19.92072 8.45690 -0.013876 -0.054225 -0.034321 3.60547 18.09208 17.10952 -0.017220 -0.007878 -0.000599 6.84942 1.54333 13.78049 -0.024000 0.020644 -0.009256 7.24683 0.03091 13.91314 -0.010053 0.013796 -0.035845 6.12087 6.42181 18.39246 0.007989 -0.000420 -0.000565 1.06011 8.81004 19.58053 0.004749 -0.001940 0.012041 5.81624 7.97294 18.51557 0.001186 0.018172 -0.001351 1.23148 7.21774 19.96378 0.025653 0.027343 -0.015416 1.58909 2.22221 17.76680 -0.021212 0.003195 0.005202 0.77931 1.61734 16.53752 0.005026 -0.012082 0.005084 3.74691 23.04378 18.37522 0.011679 0.020127 0.004425 5.22380 22.54848 18.44412 -0.008513 0.014195 0.010253 -1.42591 24.72404 15.28925 -0.005667 -0.054377 0.015316 0.00059 25.31480 14.97264 -0.026384 0.013317 0.005430 7.57600 1.84727 16.76004 0.007674 -0.028865 0.004285 7.20619 0.33057 16.97699 -0.007820 0.008745 0.006627 6.07689 4.75203 16.75905 0.010007 0.014852 0.020183 4.66003 5.35913 17.10952 -0.017220 -0.007878 -0.000599 8.88081 7.94944 9.17163 0.016120 -0.021735 0.005998 4.71386 9.92547 10.30643 -0.004100 -0.014022 0.011998 5.79301 6.67507 14.09033 0.016919 -0.000236 0.000713 1.90678 18.95953 11.28352 0.019366 0.000582 0.023741 5.74162 2.68805 18.87349 -0.002290 -0.023194 0.004375 7.82625 20.68239 9.17163 0.016120 -0.021735 0.005998 -0.84661 17.43450 16.65800 0.000402 0.011237 0.018124 3.65930 22.65842 10.30643 -0.004100 -0.014022 0.011998 2.74746 15.68729 15.31443 -0.002069 -0.001462 0.003147 4.73845 19.40803 14.09033 0.016919 -0.000236 0.000713 2.96134 6.22658 11.28352 0.019366 0.000582 0.023741 4.68707 15.42101 18.87349 -0.002290 -0.023194 0.004375 1.75437 12.71050 18.99476 -0.004131 0.006010 0.005874 0.20795 4.70154 16.65800 0.000402 0.011237 0.018124 3.80202 2.95434 15.31443 -0.002069 -0.001462 0.003147 2.80893 -0.02246 18.99476 -0.004131 0.006010 0.005874 1.59513 9.71897 10.31458 0.014410 0.014471 -0.007219 7.68512 10.39889 11.14493 0.007852 -0.006246 0.000062 3.06707 6.00309 15.58629 0.017507 -0.000739 0.008973 4.70637 19.67976 9.68966 -0.002196 -0.002679 -0.008964 2.80435 3.60149 18.33994 -0.010977 0.002442 0.004508 0.54057 22.45192 10.31458 0.014410 0.014471 -0.007219 5.94251 16.13628 15.47205 -0.004703 -0.013143 0.012821 6.63056 23.13185 11.14493 0.007852 -0.006246 0.000062 -0.22551 14.93711 14.52859 0.004340 -0.003406 -0.008271 2.01251 18.73604 15.58629 0.017507 -0.000739 0.008973 5.76093 6.94681 9.68966 -0.002196 -0.002679 -0.008964 1.74979 16.33445 18.33994 -0.010977 0.002442 0.004508 4.38467 11.72989 20.04742 0.024694 0.019067 -0.014972 6.99707 3.40332 15.47205 -0.004703 -0.013143 0.012821 0.82905 2.20415 14.52859 0.004340 -0.003406 -0.008271 3.33012 24.46285 20.04742 0.024694 0.019067 -0.014972 ----------------------------------------------------------------------------------- total drift: -0.134092 0.275167 -0.120088 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2337697183 eV energy without entropy= -1371.2337697183 energy(sigma->0) = -1371.23376972 d Force = 0.8846191E-02[ 0.473E-02, 0.130E-01] d Energy = 0.8826366E-02 0.198E-04 d Force =-0.2221787E+02[-0.222E+02,-0.222E+02] d Ewald =-0.2221787E+02 0.794E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008826 1 .order -0.008846 -0.012958 -0.004735 (g-gl).g = 0.339E-01 g.g = 0.448E-01 gl.gl = 0.342E-01 g(Force) = 0.448E-01 g(Stress)= 0.000E+00 ortho = 0.121E-03 gamma = 0.99123 trial = 0.28830 opt step = 0.45429 (harmonic = 0.45429) maximal distance =0.01236152 next E = -1371.235152 (d E = -0.01021) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2967532E-02 (-0.1232939E+00) number of electron 1120.0000038 magnetization augmentation part 70.0816409 magnetization free energy = -0.135036170509E+04 energy without entropy= -0.135036170509E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2751112E-02 (-0.3065088E-02) number of electron 1120.0000038 magnetization augmentation part 70.0821785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0113 1.0113 free energy = -0.135036445620E+04 energy without entropy= -0.135036445620E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1649042E-03 (-0.6885719E-04) number of electron 1120.0000038 magnetization augmentation part 70.0821152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 1.0511 1.8166 free energy = -0.135036429130E+04 energy without entropy= -0.135036429130E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3143300E-04 (-0.4561260E-04) number of electron 1120.0000038 magnetization augmentation part 70.0821152 magnetization free energy = -0.135036425986E+04 energy without entropy= -0.135036425986E+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 -43.4178 2 -42.7583 3 -43.4178 4 -42.8120 5 -42.9745 6 -42.9024 7 -42.8508 8 -42.7583 9 -42.6220 10 -42.8120 11 -42.9745 12 -42.9696 13 -42.9024 14 -42.8508 15 -42.6220 16 -42.9696 17 -98.1309 18 -98.8795 19 -98.7208 20 -98.0087 21 -98.1309 22 -98.6181 23 -98.8482 24 -98.8795 25 -98.7208 26 -98.0087 27 -98.8424 28 -98.6181 29 -98.8482 30 -98.6422 31 -98.8424 32 -98.6422 33 -77.7497 34 -77.9492 35 -77.9412 36 -77.2737 37 -78.8807 38 -77.7497 39 -78.1774 40 -78.5267 41 -78.3838 42 -78.4136 43 -77.5715 44 -78.3959 45 -78.4068 46 -77.2934 47 -78.5360 48 -78.0042 49 -77.8527 50 -77.9492 51 -78.3326 52 -78.4463 53 -77.9412 54 -78.3126 55 -78.6055 56 -78.4254 57 -78.3196 58 -77.7199 59 -77.2737 60 -77.9238 61 -78.1446 62 -78.8912 63 -78.7041 64 -78.7954 65 -78.7930 66 -78.6079 67 -78.4622 68 -77.9519 69 -78.8807 70 -79.1733 71 -79.4279 72 -78.6280 73 -78.7108 74 -78.9099 75 -77.8913 76 -78.1774 77 -78.5267 78 -78.2189 79 -78.3838 80 -78.4136 81 -77.5715 82 -78.3747 83 -78.3959 84 -78.4068 85 -77.2934 86 -78.4049 87 -78.5360 88 -78.0042 89 -77.8527 90 -78.4968 91 -78.3326 92 -78.4463 93 -78.3154 94 -78.3126 95 -78.6055 96 -78.3703 97 -78.4254 98 -78.3196 99 -77.7199 100 -78.3302 101 -77.9238 102 -78.1446 103 -77.9555 104 -78.8912 105 -78.9014 106 -78.4593 107 -78.5160 108 -78.7041 109 -78.7954 110 -78.7930 111 -78.6255 112 -78.6079 113 -78.4622 114 -77.9519 115 -78.8110 116 -79.1733 117 -79.4279 118 -79.4061 119 -78.6280 120 -78.7108 121 -78.9099 122 -78.6704 123 -77.8913 124 -78.6169 125 -78.2189 126 -78.3747 127 -78.4049 128 -78.4968 129 -78.3154 130 -78.3703 131 -78.3302 132 -77.9555 133 -78.9014 134 -78.4593 135 -78.5160 136 -78.6255 137 -78.8110 138 -79.4061 139 -78.6704 140 -78.6169 141 -42.6530 142 -42.2008 143 -42.1001 144 -42.5282 145 -42.0016 146 -42.0962 147 -41.4040 148 -41.7502 149 -42.1907 150 -42.8580 151 -41.9213 152 -41.9648 153 -41.6754 154 -42.3302 155 -41.7914 156 -41.2354 157 -42.6530 158 -42.7327 159 -42.7702 160 -42.2008 161 -42.4645 162 -42.8803 163 -41.7073 164 -42.1599 165 -42.9813 166 -42.1443 167 -42.1394 168 -41.6351 169 -41.5610 170 -41.8914 171 -42.1001 172 -42.6239 173 -42.5282 174 -42.4434 175 -41.5277 176 -42.6367 177 -42.1246 178 -40.8516 179 -42.0016 180 -42.0962 181 -41.4040 182 -41.7156 183 -41.7502 184 -42.1907 185 -42.8580 186 -42.1076 187 -41.9213 188 -41.9648 189 -41.6754 190 -41.9345 191 -42.3302 192 -41.7914 193 -41.2354 194 -42.2191 195 -42.7327 196 -42.7702 197 -43.0191 198 -42.4645 199 -42.8803 200 -42.8802 201 -41.7073 202 -42.1599 203 -42.9813 204 -42.1818 205 -42.1443 206 -42.1394 207 -41.6351 208 -42.0322 209 -41.5610 210 -42.1755 211 -41.8914 212 -42.1920 213 -42.6239 214 -42.4434 215 -41.5277 216 -42.6367 217 -42.1246 218 -40.8516 219 -41.7156 220 -42.1076 221 -41.9345 222 -42.2191 223 -43.0191 224 -42.8802 225 -42.1818 226 -42.0322 227 -42.1755 228 -42.1920 229 -39.3609 230 -38.5897 231 -38.8264 232 -38.6637 233 -38.7604 234 -39.3609 235 -39.0385 236 -38.5897 237 -38.7963 238 -38.8264 239 -38.6637 240 -38.7604 241 -38.8173 242 -39.0385 243 -38.7963 244 -38.8173 245 -96.6076 246 -96.3983 247 -97.0697 248 -96.8386 249 -96.6389 250 -96.6076 251 -97.4160 252 -96.3983 253 -96.9698 254 -97.0697 255 -96.8386 256 -96.6389 257 -96.1612 258 -97.4160 259 -96.9698 260 -96.1612 E-fermi : -3.4186 XC(G=0): -4.1966 alpha+bet : -3.4415 Fermi energy: -3.4186157364 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0622 2.00000 2 -32.0622 2.00000 3 -31.7553 2.00000 4 -31.7553 2.00000 5 -31.5554 2.00000 6 -31.5554 2.00000 7 -31.5461 2.00000 8 -31.5461 2.00000 9 -31.5302 2.00000 10 -31.5302 2.00000 11 -31.4874 2.00000 12 -31.4874 2.00000 13 -31.3901 2.00000 14 -31.3901 2.00000 15 -31.3140 2.00000 16 -31.3140 2.00000 17 -27.2982 2.00000 18 -27.2982 2.00000 19 -27.2788 2.00000 20 -27.2788 2.00000 21 -27.2161 2.00000 22 -27.2161 2.00000 23 -27.0635 2.00000 24 -27.0635 2.00000 25 -27.0604 2.00000 26 -27.0603 2.00000 27 -26.9653 2.00000 28 -26.9653 2.00000 29 -26.4742 2.00000 30 -26.4742 2.00000 31 -26.3605 2.00000 32 -26.3605 2.00000 33 -24.0909 2.00000 34 -24.0909 2.00000 35 -24.0387 2.00000 36 -24.0387 2.00000 37 -23.9083 2.00000 38 -23.9083 2.00000 39 -23.6040 2.00000 40 -23.6017 2.00000 41 -23.5738 2.00000 42 -23.5714 2.00000 43 -23.5670 2.00000 44 -23.5663 2.00000 45 -23.5268 2.00000 46 -23.5239 2.00000 47 -23.5078 2.00000 48 -23.5054 2.00000 49 -23.4794 2.00000 50 -23.4793 2.00000 51 -23.4192 2.00000 52 -23.4189 2.00000 53 -23.3973 2.00000 54 -23.3965 2.00000 55 -23.3867 2.00000 56 -23.3865 2.00000 57 -23.3657 2.00000 58 -23.3655 2.00000 59 -23.3121 2.00000 60 -23.3117 2.00000 61 -23.3115 2.00000 62 -23.3110 2.00000 63 -23.2315 2.00000 64 -23.2313 2.00000 65 -23.2263 2.00000 66 -23.2262 2.00000 67 -23.2222 2.00000 68 -23.2221 2.00000 69 -23.1737 2.00000 70 -23.1733 2.00000 71 -23.0967 2.00000 72 -23.0964 2.00000 73 -23.0799 2.00000 74 -23.0798 2.00000 75 -23.0577 2.00000 76 -23.0575 2.00000 77 -23.0422 2.00000 78 -23.0413 2.00000 79 -23.0134 2.00000 80 -23.0132 2.00000 81 -23.0053 2.00000 82 -23.0053 2.00000 83 -22.9793 2.00000 84 -22.9792 2.00000 85 -22.9711 2.00000 86 -22.9711 2.00000 87 -22.9463 2.00000 88 -22.9458 2.00000 89 -22.9269 2.00000 90 -22.9269 2.00000 91 -22.8977 2.00000 92 -22.8972 2.00000 93 -22.8701 2.00000 94 -22.8699 2.00000 95 -22.8485 2.00000 96 -22.8483 2.00000 97 -22.8428 2.00000 98 -22.8427 2.00000 99 -22.8004 2.00000 100 -22.8002 2.00000 101 -22.7609 2.00000 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13.65956 0.007542 0.001024 -0.003305 7.41392 1.59649 21.10141 0.010012 0.040515 -0.035488 2.64189 7.82512 16.49184 0.016263 -0.029011 -0.002660 5.04666 17.61997 8.91753 -0.002268 -0.012081 0.001210 2.52487 5.54297 19.65824 0.013301 -0.028247 -0.010241 1.37668 8.06973 17.36181 0.020236 -0.001079 -0.023352 6.47278 17.33597 8.37273 0.018245 -0.009227 -0.011659 1.38764 5.34856 20.66920 -0.041482 -0.073721 0.037240 8.68634 0.28842 10.49635 0.023052 -0.010383 0.004601 7.69214 10.67473 13.64869 -0.007812 -0.018663 -0.034659 -0.77470 14.95553 11.36657 0.014620 0.014649 -0.025746 7.14908 0.29032 10.82509 -0.072697 -0.054301 0.035166 6.15281 10.80056 13.48131 0.007236 0.014939 0.014942 0.23205 13.97147 12.13647 0.022899 -0.016949 0.052374 1.07080 8.47989 11.80885 0.001171 0.015373 -0.013625 6.68000 17.09227 13.83003 0.000068 0.004200 -0.006175 0.55965 1.11087 21.25160 -0.010075 0.093076 -0.027022 1.28960 8.37667 13.34768 -0.011344 -0.011941 -0.002783 6.33331 16.99226 12.30834 -0.004035 -0.002797 0.003233 0.74571 2.57796 20.65200 -0.045427 -0.089259 0.056924 2.40414 8.17999 9.03859 -0.066390 0.059303 0.055963 3.45528 7.18747 8.45520 -0.048192 -0.052882 -0.024118 0.64063 24.34990 11.52809 -0.039478 -0.025188 0.034856 5.79527 14.27633 13.77828 -0.018032 0.055804 0.007487 0.28891 24.40096 13.05134 0.004504 -0.014002 -0.053018 6.19055 12.76374 13.91565 -0.022631 0.031039 -0.050695 5.06622 19.15483 18.39421 -0.000377 -0.019819 -0.012698 0.00593 21.54265 19.57947 0.006920 0.003579 0.012941 4.76174 20.70620 18.51406 0.008549 0.007260 0.003466 0.17601 19.95023 19.96462 0.016070 0.041897 -0.023691 5.95248 19.94821 11.30257 0.007472 0.005373 0.002088 1.80160 5.43120 14.11080 0.000966 0.015970 -0.005694 5.84642 12.97163 20.37284 0.018135 0.015944 0.002297 0.53509 14.95470 17.76641 -0.011421 0.016525 0.010647 6.67842 21.24155 11.85031 -0.001793 -0.005311 -0.003630 0.98533 4.14664 13.65956 0.007542 0.001024 -0.003305 6.35936 14.32945 21.10141 0.010012 0.040515 -0.035488 -0.27497 14.35072 16.53725 0.006596 -0.012667 0.008841 1.58733 20.55807 16.49184 0.016263 -0.029011 -0.002660 6.10122 4.88701 8.91753 -0.002268 -0.012081 0.001210 1.47031 18.27592 19.65824 0.013301 -0.028247 -0.010241 4.80108 10.31117 18.37469 0.016477 0.017897 0.003238 0.32212 20.80268 17.36181 0.020236 -0.001079 -0.023352 7.52734 4.60301 8.37273 0.018245 -0.009227 -0.011659 0.33309 18.08151 20.66920 -0.041482 -0.073721 0.037240 6.27835 9.81603 18.44405 -0.017608 0.014712 0.004505 6.63758 23.40769 13.64869 -0.007812 -0.018663 -0.034659 0.27986 2.22257 11.36657 0.014620 0.014649 -0.025746 -0.37243 11.98825 15.29377 0.005018 -0.058739 0.010585 5.09825 23.53352 13.48131 0.007236 0.014939 0.014942 1.28661 1.23851 12.13647 0.022899 -0.016949 0.052374 1.05169 12.58261 14.97391 -0.015859 0.032905 0.005565 0.01624 21.21284 11.80885 0.001171 0.015373 -0.013625 7.73456 4.35931 13.83003 0.000068 0.004200 -0.006175 -0.49490 13.84383 21.25160 -0.010075 0.093076 -0.027022 6.52225 14.58105 16.75932 0.008837 -0.036094 0.013091 0.23504 21.10962 13.34768 -0.011344 -0.011941 -0.002783 7.38786 4.25930 12.30834 -0.004035 -0.002797 0.003233 -0.30885 15.31091 20.65200 -0.045427 -0.089259 0.056924 6.15200 13.06478 16.97600 -0.017050 -0.009233 0.001243 1.34958 20.91295 9.03859 -0.066390 0.059303 0.055963 5.02268 17.48550 16.76011 0.002669 0.020759 0.031506 2.40072 19.92043 8.45520 -0.048192 -0.052882 -0.024118 3.60546 18.09213 17.11021 -0.015123 -0.008142 0.001898 6.84982 1.54338 13.77828 -0.018032 0.055804 0.007487 7.24510 0.03078 13.91565 -0.022631 0.031039 -0.050695 6.12078 6.42188 18.39421 -0.000377 -0.019819 -0.012698 1.06049 8.80969 19.57947 0.006920 0.003579 0.012941 5.81629 7.97325 18.51406 0.008549 0.007260 0.003466 1.23057 7.21727 19.96462 0.016070 0.041897 -0.023691 1.58965 2.22175 17.76641 -0.011421 0.016525 0.010647 0.77959 1.61777 16.53725 0.006596 -0.012667 0.008841 3.74652 23.04413 18.37469 0.016477 0.017897 0.003238 5.22380 22.54898 18.44405 -0.017608 0.014712 0.004505 -1.42699 24.72121 15.29377 0.005018 -0.058739 0.010585 -0.00287 25.31556 14.97391 -0.015859 0.032905 0.005565 7.57681 1.84810 16.75932 0.008837 -0.036094 0.013091 7.20656 0.33183 16.97600 -0.017050 -0.009233 0.001243 6.07724 4.75254 16.76011 0.002669 0.020759 0.031506 4.66002 5.35918 17.11021 -0.015123 -0.008142 0.001898 8.88234 7.94876 9.17198 0.018197 -0.024140 0.006673 4.71480 9.92509 10.30654 -0.004708 -0.014221 0.011411 5.79331 6.67532 14.09046 0.016239 -0.000982 0.001199 1.90684 18.95882 11.28368 0.022288 -0.000118 0.027012 5.74176 2.68665 18.87252 -0.005543 -0.020768 0.001818 7.82778 20.68172 9.17198 0.018197 -0.024140 0.006673 -0.84641 17.43452 16.65827 0.000885 0.011497 0.018170 3.66024 22.65804 10.30654 -0.004708 -0.014221 0.011411 2.74874 15.68760 15.31551 -0.001805 -0.000807 0.003743 4.73875 19.40827 14.09046 0.016239 -0.000982 0.001199 2.96140 6.22587 11.28368 0.022288 -0.000118 0.027012 4.68720 15.41960 18.87252 -0.005543 -0.020768 0.001818 1.75445 12.71077 18.99512 -0.001904 0.007741 0.007123 0.20814 4.70157 16.65827 0.000885 0.011497 0.018170 3.80330 2.95464 15.31551 -0.001805 -0.000807 0.003743 2.80901 -0.02218 18.99512 -0.001904 0.007741 0.007123 1.59590 9.72020 10.31512 0.012915 0.014372 -0.007170 7.68625 10.39914 11.14575 0.005895 -0.005963 -0.001517 3.06722 6.00303 15.58725 0.016803 -0.001235 0.007520 4.70658 19.67908 9.68930 -0.003213 -0.001976 -0.009576 2.80412 3.60123 18.34108 -0.009858 0.002852 0.003196 0.54134 22.45315 10.31512 0.012915 0.014372 -0.007170 5.94329 16.13743 15.47238 -0.004863 -0.014323 0.014610 6.63169 23.13210 11.14575 0.005895 -0.005963 -0.001517 -0.22377 14.93822 14.52766 0.002079 -0.005697 -0.005280 2.01266 18.73598 15.58725 0.016803 -0.001235 0.007520 5.76113 6.94613 9.68930 -0.003213 -0.001976 -0.009576 1.74956 16.33419 18.34108 -0.009858 0.002852 0.003196 4.38587 11.73186 20.04773 0.020937 0.015044 -0.017191 6.99785 3.40447 15.47238 -0.004863 -0.014323 0.014610 0.83079 2.20526 14.52766 0.002079 -0.005697 -0.005280 3.33131 24.46482 20.04773 0.020937 0.015044 -0.017191 ----------------------------------------------------------------------------------- total drift: -0.146590 0.287504 -0.176311 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2350734020 eV energy without entropy= -1371.2350734020 energy(sigma->0) = -1371.23507340 d Force = 0.1043240E-02[-0.639E-03, 0.273E-02] d Energy = 0.1303684E-02-0.260E-03 d Force =-0.1276310E+02[-0.128E+02,-0.128E+02] d Ewald =-0.1276310E+02-0.586E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1858468E-02 (-0.3887206E+00) number of electron 1120.0000045 magnetization augmentation part 70.0796753 magnetization free energy = -0.135036243283E+04 energy without entropy= -0.135036243283E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8223651E-02 (-0.9166682E-02) number of electron 1120.0000045 magnetization augmentation part 70.0822860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9044 0.9044 free energy = -0.135037065648E+04 energy without entropy= -0.135037065648E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4105165E-03 (-0.2110019E-03) number of electron 1120.0000045 magnetization augmentation part 70.0806520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 1.0376 1.7503 free energy = -0.135037024596E+04 energy without entropy= -0.135037024596E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1054213E-03 (-0.1589286E-03) number of electron 1120.0000045 magnetization augmentation part 70.0790347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3236 2.0910 0.9399 0.9399 free energy = -0.135037014054E+04 energy without entropy= -0.135037014054E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.6482398E-05 (-0.2758019E-04) number of electron 1120.0000045 magnetization augmentation part 70.0790347 magnetization free energy = -0.135037014702E+04 energy without entropy= -0.135037014702E+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 -43.4080 2 -42.7590 3 -43.4080 4 -42.8054 5 -42.9754 6 -42.9023 7 -42.8429 8 -42.7590 9 -42.6248 10 -42.8054 11 -42.9754 12 -42.9694 13 -42.9023 14 -42.8429 15 -42.6248 16 -42.9694 17 -98.1260 18 -98.8766 19 -98.7279 20 -98.0127 21 -98.1260 22 -98.6234 23 -98.8501 24 -98.8766 25 -98.7279 26 -98.0127 27 -98.8436 28 -98.6234 29 -98.8501 30 -98.6417 31 -98.8436 32 -98.6417 33 -77.7410 34 -77.9339 35 -77.9377 36 -77.2824 37 -78.8776 38 -77.7410 39 -78.1802 40 -78.5156 41 -78.3773 42 -78.4088 43 -77.5663 44 -78.3921 45 -78.4087 46 -77.3003 47 -78.5360 48 -78.0185 49 -77.8539 50 -77.9339 51 -78.3301 52 -78.4387 53 -77.9377 54 -78.3141 55 -78.6065 56 -78.4223 57 -78.3288 58 -77.7303 59 -77.2824 60 -77.9372 61 -78.1636 62 -78.8881 63 -78.7033 64 -78.7949 65 -78.7951 66 -78.6065 67 -78.4663 68 -77.9502 69 -78.8776 70 -79.1624 71 -79.4156 72 -78.6284 73 -78.7141 74 -78.9147 75 -77.9004 76 -78.1802 77 -78.5156 78 -78.2117 79 -78.3773 80 -78.4088 81 -77.5663 82 -78.3811 83 -78.3921 84 -78.4087 85 -77.3003 86 -78.3997 87 -78.5360 88 -78.0185 89 -77.8539 90 -78.4973 91 -78.3301 92 -78.4387 93 -78.3124 94 -78.3141 95 -78.6065 96 -78.3692 97 -78.4223 98 -78.3288 99 -77.7303 100 -78.3312 101 -77.9372 102 -78.1636 103 -77.9611 104 -78.8881 105 -78.8956 106 -78.4599 107 -78.5194 108 -78.7033 109 -78.7949 110 -78.7951 111 -78.6292 112 -78.6065 113 -78.4663 114 -77.9502 115 -78.8142 116 -79.1624 117 -79.4156 118 -79.3989 119 -78.6284 120 -78.7141 121 -78.9147 122 -78.6747 123 -77.9004 124 -78.6151 125 -78.2117 126 -78.3811 127 -78.3997 128 -78.4973 129 -78.3124 130 -78.3692 131 -78.3312 132 -77.9611 133 -78.8956 134 -78.4599 135 -78.5194 136 -78.6292 137 -78.8142 138 -79.3989 139 -78.6747 140 -78.6151 141 -42.6484 142 -42.1820 143 -42.0916 144 -42.5288 145 -42.0004 146 -42.0935 147 -41.4239 148 -41.7468 149 -42.1882 150 -42.8594 151 -41.9184 152 -41.9655 153 -41.6811 154 -42.3291 155 -41.7979 156 -41.2241 157 -42.6484 158 -42.7211 159 -42.7479 160 -42.1820 161 -42.4509 162 -42.8602 163 -41.7069 164 -42.1641 165 -42.9892 166 -42.1484 167 -42.1504 168 -41.6424 169 -41.5621 170 -41.9027 171 -42.0916 172 -42.6187 173 -42.5288 174 -42.4464 175 -41.5323 176 -42.6391 177 -42.1225 178 -40.8500 179 -42.0004 180 -42.0935 181 -41.4239 182 -41.7225 183 -41.7468 184 -42.1882 185 -42.8594 186 -42.1118 187 -41.9184 188 -41.9655 189 -41.6811 190 -41.9375 191 -42.3291 192 -41.7979 193 -41.2241 194 -42.2213 195 -42.7211 196 -42.7479 197 -43.0111 198 -42.4509 199 -42.8602 200 -42.8810 201 -41.7069 202 -42.1641 203 -42.9892 204 -42.1882 205 -42.1484 206 -42.1504 207 -41.6424 208 -42.0372 209 -41.5621 210 -42.1723 211 -41.9027 212 -42.1887 213 -42.6187 214 -42.4464 215 -41.5323 216 -42.6391 217 -42.1225 218 -40.8500 219 -41.7225 220 -42.1118 221 -41.9375 222 -42.2213 223 -43.0111 224 -42.8810 225 -42.1882 226 -42.0372 227 -42.1723 228 -42.1887 229 -39.3662 230 -38.5911 231 -38.8286 232 -38.6669 233 -38.7628 234 -39.3662 235 -39.0379 236 -38.5911 237 -38.7953 238 -38.8286 239 -38.6669 240 -38.7628 241 -38.8158 242 -39.0379 243 -38.7953 244 -38.8158 245 -96.6118 246 -96.3991 247 -97.0722 248 -96.8389 249 -96.6372 250 -96.6118 251 -97.4158 252 -96.3991 253 -96.9665 254 -97.0722 255 -96.8389 256 -96.6372 257 -96.1566 258 -97.4158 259 -96.9665 260 -96.1566 E-fermi : -3.4205 XC(G=0): -4.1967 alpha+bet : -3.4415 Fermi energy: -3.4205321117 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0674 2.00000 2 -32.0674 2.00000 3 -31.7547 2.00000 4 -31.7547 2.00000 5 -31.5575 2.00000 6 -31.5575 2.00000 7 -31.5447 2.00000 8 -31.5447 2.00000 9 -31.5292 2.00000 10 -31.5292 2.00000 11 -31.4898 2.00000 12 -31.4898 2.00000 13 -31.3933 2.00000 14 -31.3933 2.00000 15 -31.3154 2.00000 16 -31.3154 2.00000 17 -27.2950 2.00000 18 -27.2950 2.00000 19 -27.2754 2.00000 20 -27.2754 2.00000 21 -27.2138 2.00000 22 -27.2138 2.00000 23 -27.0680 2.00000 24 -27.0680 2.00000 25 -27.0565 2.00000 26 -27.0565 2.00000 27 -26.9606 2.00000 28 -26.9606 2.00000 29 -26.4747 2.00000 30 -26.4747 2.00000 31 -26.3569 2.00000 32 -26.3569 2.00000 33 -24.0853 2.00000 34 -24.0853 2.00000 35 -24.0211 2.00000 36 -24.0210 2.00000 37 -23.8998 2.00000 38 -23.8998 2.00000 39 -23.6061 2.00000 40 -23.6030 2.00000 41 -23.5830 2.00000 42 -23.5799 2.00000 43 -23.5601 2.00000 44 -23.5591 2.00000 45 -23.5278 2.00000 46 -23.5250 2.00000 47 -23.5043 2.00000 48 -23.5021 2.00000 49 -23.4742 2.00000 50 -23.4742 2.00000 51 -23.4236 2.00000 52 -23.4233 2.00000 53 -23.3972 2.00000 54 -23.3965 2.00000 55 -23.3861 2.00000 56 -23.3857 2.00000 57 -23.3642 2.00000 58 -23.3640 2.00000 59 -23.3201 2.00000 60 -23.3199 2.00000 61 -23.3108 2.00000 62 -23.3105 2.00000 63 -23.2347 2.00000 64 -23.2346 2.00000 65 -23.2319 2.00000 66 -23.2318 2.00000 67 -23.2221 2.00000 68 -23.2219 2.00000 69 -23.1736 2.00000 70 -23.1732 2.00000 71 -23.0919 2.00000 72 -23.0915 2.00000 73 -23.0643 2.00000 74 -23.0642 2.00000 75 -23.0550 2.00000 76 -23.0547 2.00000 77 -23.0401 2.00000 78 -23.0391 2.00000 79 -23.0069 2.00000 80 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10.82369 -0.039219 -0.021022 0.019802 6.14872 10.80195 13.48198 0.011203 0.018596 0.023780 0.22522 13.96970 12.13736 0.016857 0.009037 0.010965 1.07095 8.48129 11.80826 0.000206 0.010861 -0.007889 6.68058 17.09300 13.82999 -0.001807 -0.000933 0.002815 0.55769 1.11089 21.24981 -0.019283 0.062145 -0.002596 1.29036 8.37681 13.34666 -0.008907 -0.004501 0.010252 6.33527 16.99205 12.30842 -0.016093 -0.018255 -0.014467 0.74621 2.57580 20.65370 -0.039774 -0.078572 0.040859 2.40073 8.18150 9.04144 -0.055972 0.047960 0.050704 3.44794 7.18615 8.45192 -0.043996 -0.044724 -0.022198 0.63929 24.34867 11.52981 -0.030265 -0.007445 0.039026 5.79568 14.27728 13.77462 -0.017372 0.037064 0.003763 0.28873 24.40106 13.05149 0.003867 -0.008770 -0.038205 6.18724 12.76400 13.91920 0.000589 0.011364 -0.031011 5.06607 19.15465 18.39703 -0.009647 -0.029013 -0.022290 0.00669 21.54210 19.57784 0.001338 0.001082 0.014020 4.76195 20.70685 18.51152 0.010603 -0.001290 0.006927 0.17470 19.95007 19.96568 0.009246 0.048244 -0.031269 5.95288 19.94827 11.30117 0.007187 0.003660 0.003276 1.80218 5.43300 14.11154 -0.005689 0.012870 -0.011758 5.84947 12.97464 20.37485 -0.024068 -0.020572 0.009687 0.53589 14.95416 17.76592 -0.001100 0.029991 0.016227 6.67808 21.24170 11.85015 -0.000072 -0.011014 -0.002224 0.98672 4.14854 13.65865 0.008398 -0.000601 -0.002730 6.35945 14.33768 21.09556 0.000158 0.045934 -0.020872 -0.27440 14.35127 16.53693 0.006738 -0.013200 0.005106 1.58649 20.55730 16.49142 0.016080 -0.025800 0.000283 6.10212 4.88608 8.91469 0.004973 -0.015814 -0.001012 1.46874 18.27569 19.65867 0.028808 -0.040322 -0.031682 4.80067 10.31206 18.37382 0.017586 0.016982 0.002515 0.32334 20.80427 17.36374 0.024658 0.001001 -0.025499 7.52913 4.60057 8.37127 0.015804 -0.005279 -0.011287 0.33319 18.08045 20.67098 -0.025867 -0.053538 0.029125 6.27808 9.81712 18.44400 -0.021661 0.014088 0.002154 6.63414 23.41341 13.64365 -0.004681 -0.021953 -0.033100 0.27603 2.22175 11.36173 0.043554 0.001657 -0.027443 -0.37422 11.98248 15.30170 -0.003649 -0.056446 0.011939 5.09416 23.53490 13.48198 0.011203 0.018596 0.023780 1.27978 1.23674 12.13736 0.016857 0.009037 0.010965 1.04550 12.58442 14.97618 -0.013936 0.041037 0.005847 0.01639 21.21424 11.80826 0.000206 0.010861 -0.007889 7.73514 4.36004 13.82999 -0.001807 -0.000933 0.002815 -0.49687 13.84385 21.24981 -0.019283 0.062145 -0.002596 6.52378 14.58193 16.75828 0.009495 -0.020391 0.004174 0.23580 21.10977 13.34666 -0.008907 -0.004501 0.010252 7.38983 4.25910 12.30842 -0.016093 -0.018255 -0.014467 -0.30835 15.30875 20.65370 -0.039774 -0.078572 0.040859 6.15236 13.06681 16.97431 -0.021311 -0.024608 0.000049 1.34617 20.91445 9.04144 -0.055972 0.047960 0.050704 5.02331 17.48670 16.76241 -0.002590 0.023674 0.038105 2.39338 19.91910 8.45192 -0.043996 -0.044724 -0.022198 3.60521 18.09209 17.11143 -0.012558 -0.008381 0.004754 6.85024 1.54433 13.77462 -0.017372 0.037064 0.003763 7.24180 0.03104 13.91920 0.000589 0.011364 -0.031011 6.12063 6.42170 18.39703 -0.009647 -0.029013 -0.022290 1.06125 8.80915 19.57784 0.001338 0.001082 0.014020 5.81651 7.97390 18.51152 0.010603 -0.001290 0.006927 1.22926 7.21711 19.96568 0.009246 0.048244 -0.031269 1.59045 2.22120 17.76592 -0.001100 0.029991 0.016227 0.78016 1.61831 16.53693 0.006738 -0.013200 0.005106 3.74611 23.04501 18.37382 0.017586 0.016982 0.002515 5.22352 22.55007 18.44400 -0.021661 0.014088 0.002154 -1.42877 24.71543 15.30170 -0.003649 -0.056446 0.011939 -0.00906 25.31738 14.97618 -0.013936 0.041037 0.005847 7.57834 1.84897 16.75828 0.009495 -0.020391 0.004174 7.20692 0.33385 16.97431 -0.021311 -0.024608 0.000049 6.07787 4.75375 16.76241 -0.002590 0.023674 0.038105 4.65977 5.35914 17.11143 -0.012558 -0.008381 0.004754 8.88526 7.94723 9.17268 0.015209 -0.022803 0.007505 4.71635 9.92422 10.30690 -0.004991 -0.012849 0.012230 5.79409 6.67573 14.09071 0.016804 -0.001079 0.002646 1.90728 18.95760 11.28436 0.022899 -0.002041 0.024205 5.74189 2.68391 18.87087 -0.008266 -0.019311 0.003748 7.83070 20.68018 9.17268 0.015209 -0.022803 0.007505 -0.84607 17.43475 16.65902 0.002263 0.011025 0.018187 3.66179 22.65717 10.30690 -0.004991 -0.012849 0.012230 2.75092 15.68811 15.31742 -0.003152 -0.000645 0.005199 4.73953 19.40868 14.09071 0.016804 -0.001079 0.002646 2.96184 6.22465 11.28436 0.022899 -0.002041 0.024205 4.68733 15.41687 18.87087 -0.008266 -0.019311 0.003748 1.75457 12.71137 18.99584 0.002044 0.004220 0.007377 0.20849 4.70179 16.65902 0.002263 0.011025 0.018187 3.80548 2.95516 15.31742 -0.003152 -0.000645 0.005199 2.80913 -0.02159 18.99584 0.002044 0.004220 0.007377 1.59744 9.72253 10.31593 0.011997 0.014946 -0.007041 7.68829 10.39948 11.14715 0.006305 -0.006593 -0.001095 3.06773 6.00290 15.58901 0.016643 -0.001817 0.006515 4.70688 19.67789 9.68853 -0.004406 -0.002716 -0.010470 2.80359 3.60082 18.34311 -0.008552 0.001301 0.004062 0.54288 22.45548 10.31593 0.011997 0.014946 -0.007041 5.94456 16.13917 15.47317 -0.005210 -0.012053 0.015797 6.63373 23.13244 11.14715 0.006305 -0.006593 -0.001095 -0.22075 14.94004 14.52600 0.002617 -0.004890 -0.001456 2.01317 18.73585 15.58901 0.016643 -0.001817 0.006515 5.76144 6.94493 9.68853 -0.004406 -0.002716 -0.010470 1.74903 16.33378 18.34311 -0.008552 0.001301 0.004062 4.38824 11.73548 20.04800 0.015724 0.013487 -0.021003 6.99911 3.40622 15.47317 -0.005210 -0.012053 0.015797 0.83381 2.20708 14.52600 0.002617 -0.004890 -0.001456 3.33368 24.46844 20.04800 0.015724 0.013487 -0.021003 ----------------------------------------------------------------------------------- total drift: -0.112104 0.352176 -0.255948 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2446302464 eV energy without entropy= -1371.2446302464 energy(sigma->0) = -1371.24463025 d Force = 0.9190268E-02[ 0.704E-02, 0.113E-01] d Energy = 0.9556844E-02-0.367E-03 d Force =-0.1580159E+02[-0.158E+02,-0.158E+02] d Ewald =-0.1580158E+02-0.128E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009557 1 .order -0.009190 -0.011336 -0.007044 (g-gl).g = 0.398E-01 g.g = 0.387E-01 gl.gl = 0.448E-01 g(Force) = 0.387E-01 g(Stress)= 0.000E+00 ortho =-0.385E-02 gamma = 0.88751 trial = 0.32150 opt step = 0.84920 (harmonic = 0.84920) maximal distance =0.02174160 next E = -1371.250045 (d E = -0.01497) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2208254E-01 (-0.1044718E+01) number of electron 1120.0000048 magnetization augmentation part 70.0753695 magnetization free energy = -0.135034805800E+04 energy without entropy= -0.135034805800E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2224106E-01 (-0.2466175E-01) number of electron 1120.0000048 magnetization augmentation part 70.0800648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9058 0.9058 free energy = -0.135037029906E+04 energy without entropy= -0.135037029906E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1125766E-02 (-0.5554382E-03) number of electron 1120.0000048 magnetization augmentation part 70.0768598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 1.0363 1.7648 free energy = -0.135036917329E+04 energy without entropy= -0.135036917329E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3458130E-03 (-0.4150079E-03) number of electron 1120.0000048 magnetization augmentation part 70.0739767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 2.1005 0.9416 0.9416 free energy = -0.135036882748E+04 energy without entropy= -0.135036882748E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.5283538E-05 (-0.7540937E-04) number of electron 1120.0000048 magnetization augmentation part 70.0739767 magnetization free energy = -0.135036883276E+04 energy without entropy= -0.135036883276E+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 -43.3889 2 -42.7610 3 -43.3889 4 -42.7925 5 -42.9748 6 -42.9013 7 -42.8269 8 -42.7610 9 -42.6314 10 -42.7925 11 -42.9748 12 -42.9689 13 -42.9013 14 -42.8269 15 -42.6314 16 -42.9689 17 -98.1149 18 -98.8719 19 -98.7374 20 -98.0212 21 -98.1149 22 -98.6315 23 -98.8524 24 -98.8719 25 -98.7374 26 -98.0212 27 -98.8446 28 -98.6315 29 -98.8524 30 -98.6401 31 -98.8446 32 -98.6401 33 -77.7265 34 -77.9063 35 -77.9298 36 -77.2929 37 -78.8694 38 -77.7265 39 -78.1851 40 -78.4996 41 -78.3668 42 -78.3995 43 -77.5607 44 -78.3884 45 -78.4075 46 -77.3102 47 -78.5346 48 -78.0452 49 -77.8580 50 -77.9063 51 -78.3242 52 -78.4243 53 -77.9298 54 -78.3154 55 -78.6075 56 -78.4181 57 -78.3437 58 -77.7481 59 -77.2929 60 -77.9584 61 -78.1947 62 -78.8814 63 -78.7031 64 -78.7949 65 -78.7985 66 -78.6032 67 -78.4717 68 -77.9468 69 -78.8694 70 -79.1437 71 -79.3928 72 -78.6295 73 -78.7202 74 -78.9245 75 -77.9115 76 -78.1851 77 -78.4996 78 -78.1984 79 -78.3668 80 -78.3995 81 -77.5607 82 -78.3881 83 -78.3884 84 -78.4075 85 -77.3102 86 -78.3874 87 -78.5346 88 -78.0452 89 -77.8580 90 -78.5014 91 -78.3242 92 -78.4243 93 -78.3072 94 -78.3154 95 -78.6075 96 -78.3668 97 -78.4181 98 -78.3437 99 -77.7481 100 -78.3348 101 -77.9584 102 -78.1947 103 -77.9717 104 -78.8814 105 -78.8851 106 -78.4605 107 -78.5232 108 -78.7031 109 -78.7949 110 -78.7985 111 -78.6365 112 -78.6032 113 -78.4717 114 -77.9468 115 -78.8193 116 -79.1437 117 -79.3928 118 -79.3854 119 -78.6295 120 -78.7202 121 -78.9245 122 -78.6832 123 -77.9115 124 -78.6132 125 -78.1984 126 -78.3881 127 -78.3874 128 -78.5014 129 -78.3072 130 -78.3668 131 -78.3348 132 -77.9717 133 -78.8851 134 -78.4605 135 -78.5232 136 -78.6365 137 -78.8193 138 -79.3854 139 -78.6832 140 -78.6132 141 -42.6370 142 -42.1475 143 -42.0753 144 -42.5272 145 -41.9993 146 -42.0907 147 -41.4586 148 -41.7414 149 -42.1850 150 -42.8599 151 -41.9129 152 -41.9668 153 -41.6902 154 -42.3258 155 -41.8086 156 -41.2054 157 -42.6370 158 -42.6995 159 -42.7084 160 -42.1475 161 -42.4274 162 -42.8239 163 -41.7063 164 -42.1725 165 -43.0046 166 -42.1551 167 -42.1694 168 -41.6567 169 -41.5622 170 -41.9189 171 -42.0753 172 -42.6081 173 -42.5272 174 -42.4486 175 -41.5401 176 -42.6405 177 -42.1187 178 -40.8453 179 -41.9993 180 -42.0907 181 -41.4586 182 -41.7354 183 -41.7414 184 -42.1850 185 -42.8599 186 -42.1198 187 -41.9129 188 -41.9668 189 -41.6902 190 -41.9417 191 -42.3258 192 -41.8086 193 -41.2054 194 -42.2242 195 -42.6995 196 -42.7084 197 -42.9938 198 -42.4274 199 -42.8239 200 -42.8795 201 -41.7063 202 -42.1725 203 -43.0046 204 -42.2010 205 -42.1551 206 -42.1694 207 -41.6567 208 -42.0465 209 -41.5622 210 -42.1691 211 -41.9189 212 -42.1854 213 -42.6081 214 -42.4486 215 -41.5401 216 -42.6405 217 -42.1187 218 -40.8453 219 -41.7354 220 -42.1198 221 -41.9417 222 -42.2242 223 -42.9938 224 -42.8795 225 -42.2010 226 -42.0465 227 -42.1691 228 -42.1854 229 -39.3751 230 -38.5923 231 -38.8353 232 -38.6735 233 -38.7697 234 -39.3751 235 -39.0385 236 -38.5923 237 -38.7958 238 -38.8353 239 -38.6735 240 -38.7697 241 -38.8142 242 -39.0385 243 -38.7958 244 -38.8142 245 -96.6179 246 -96.3993 247 -97.0779 248 -96.8396 249 -96.6362 250 -96.6179 251 -97.4172 252 -96.3993 253 -96.9614 254 -97.0779 255 -96.8396 256 -96.6362 257 -96.1499 258 -97.4172 259 -96.9614 260 -96.1499 E-fermi : -3.4232 XC(G=0): -4.1970 alpha+bet : -3.4415 Fermi energy: -3.4232006452 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0761 2.00000 2 -32.0761 2.00000 3 -31.7555 2.00000 4 -31.7555 2.00000 5 -31.5640 2.00000 6 -31.5640 2.00000 7 -31.5431 2.00000 8 -31.5431 2.00000 9 -31.5299 2.00000 10 -31.5299 2.00000 11 -31.4967 2.00000 12 -31.4967 2.00000 13 -31.3998 2.00000 14 -31.3998 2.00000 15 -31.3166 2.00000 16 -31.3166 2.00000 17 -27.2898 2.00000 18 -27.2898 2.00000 19 -27.2699 2.00000 20 -27.2699 2.00000 21 -27.2095 2.00000 22 -27.2095 2.00000 23 -27.0743 2.00000 24 -27.0743 2.00000 25 -27.0499 2.00000 26 -27.0498 2.00000 27 -26.9524 2.00000 28 -26.9524 2.00000 29 -26.4733 2.00000 30 -26.4733 2.00000 31 -26.3526 2.00000 32 -26.3526 2.00000 33 -24.0736 2.00000 34 -24.0736 2.00000 35 -23.9889 2.00000 36 -23.9889 2.00000 37 -23.8846 2.00000 38 -23.8845 2.00000 39 -23.6121 2.00000 40 -23.6069 2.00000 41 -23.5983 2.00000 42 -23.5931 2.00000 43 -23.5497 2.00000 44 -23.5481 2.00000 45 -23.5278 2.00000 46 -23.5247 2.00000 47 -23.4969 2.00000 48 -23.4950 2.00000 49 -23.4624 2.00000 50 -23.4624 2.00000 51 -23.4326 2.00000 52 -23.4323 2.00000 53 -23.3977 2.00000 54 -23.3972 2.00000 55 -23.3837 2.00000 56 -23.3832 2.00000 57 -23.3624 2.00000 58 -23.3622 2.00000 59 -23.3334 2.00000 60 -23.3332 2.00000 61 -23.3102 2.00000 62 -23.3099 2.00000 63 -23.2425 2.00000 64 -23.2424 2.00000 65 -23.2407 2.00000 66 -23.2406 2.00000 67 -23.2212 2.00000 68 -23.2210 2.00000 69 -23.1720 2.00000 70 -23.1716 2.00000 71 -23.0840 2.00000 72 -23.0836 2.00000 73 -23.0534 2.00000 74 -23.0531 2.00000 75 -23.0443 2.00000 76 -23.0439 2.00000 77 -23.0361 2.00000 78 -23.0352 2.00000 79 -23.0225 2.00000 80 -23.0225 2.00000 81 -23.0035 2.00000 82 -23.0034 2.00000 83 -22.9938 2.00000 84 -22.9936 2.00000 85 -22.9761 2.00000 86 -22.9760 2.00000 87 -22.9495 2.00000 88 -22.9489 2.00000 89 -22.9347 2.00000 90 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-0.005771 6.14201 10.80422 13.48307 0.018665 0.024862 0.038277 0.21401 13.96679 12.13883 0.007488 0.052503 -0.058774 1.07119 8.48359 11.80729 -0.001045 0.004769 0.000464 6.68154 17.09420 13.82992 -0.004796 -0.009115 0.017287 0.55447 1.11092 21.24688 -0.034323 0.013015 0.035950 1.29161 8.37705 13.34498 -0.004567 0.008517 0.032102 6.33850 16.99173 12.30855 -0.036885 -0.044224 -0.044587 0.74702 2.57225 20.65649 -0.030650 -0.060728 0.014388 2.39512 8.18396 9.04612 -0.037807 0.028932 0.040684 3.43588 7.18397 8.44654 -0.043713 -0.030963 -0.018263 0.63710 24.34666 11.53264 -0.015301 0.022500 0.045959 5.79636 14.27884 13.76859 -0.015981 0.004985 -0.003431 0.28844 24.40123 13.05173 0.002922 0.000240 -0.013948 6.18181 12.76443 13.92502 0.036024 -0.018097 -0.000206 5.06581 19.15435 18.40164 -0.024642 -0.043297 -0.036975 0.00793 21.54120 19.57518 -0.008239 -0.002882 0.016047 4.76231 20.70791 18.50736 0.014067 -0.015200 0.012974 0.17255 19.94981 19.96743 -0.002400 0.059424 -0.043819 5.95355 19.94836 11.29886 0.006739 0.001404 0.004889 1.80313 5.43595 14.11277 -0.017275 0.008117 -0.022486 5.85446 12.97959 20.37815 -0.096830 -0.081060 0.020307 0.53719 14.95326 17.76511 0.015367 0.052053 0.025154 6.67753 21.24195 11.84990 0.002609 -0.019182 -0.000265 0.98901 4.15166 13.65716 0.009136 -0.003899 -0.002229 6.35961 14.35119 21.08595 -0.013941 0.045537 -0.007068 -0.27346 14.35217 16.53640 0.006774 -0.013659 -0.001642 1.58511 20.55604 16.49073 0.015109 -0.019091 0.005814 6.10360 4.88454 8.91004 0.016536 -0.022333 -0.004517 1.46618 18.27530 19.65937 0.053895 -0.059550 -0.067351 4.80000 10.31350 18.37239 0.019415 0.015292 0.000716 0.32535 20.80687 17.36691 0.031938 0.005508 -0.029033 7.53207 4.59657 8.36887 0.011267 0.001295 -0.010644 0.33337 18.07869 20.67391 -0.000579 -0.019731 0.015672 6.27763 9.81890 18.44391 -0.028326 0.012905 -0.001701 6.62849 23.42279 13.63537 -0.002788 -0.025294 -0.027269 0.26975 2.22041 11.35378 0.093205 -0.020219 -0.029979 -0.37714 11.97300 15.31471 -0.013915 -0.053229 0.011886 5.08745 23.53718 13.48307 0.018665 0.024862 0.038277 1.26857 1.23384 12.13883 0.007488 0.052503 -0.058774 1.03534 12.58741 14.97991 -0.011829 0.053671 0.006519 0.01663 21.21655 11.80729 -0.001045 0.004769 0.000464 7.73610 4.36125 13.82992 -0.004796 -0.009115 0.017287 -0.50009 13.84388 21.24688 -0.034323 0.013015 0.035950 6.52628 14.58336 16.75658 0.010443 0.004720 -0.009897 0.23705 21.11001 13.34498 -0.004567 0.008517 0.032102 7.39306 4.25877 12.30855 -0.036885 -0.044224 -0.044587 -0.30754 15.30521 20.65649 -0.030650 -0.060728 0.014388 6.15296 13.07013 16.97154 -0.027859 -0.049084 -0.002006 1.34056 20.91692 9.04612 -0.037807 0.028932 0.040684 5.02435 17.48868 16.76619 -0.011666 0.028726 0.047809 2.38133 19.91692 8.44654 -0.043713 -0.030963 -0.018263 3.60480 18.09203 17.11344 -0.006950 -0.008405 0.010255 6.85092 1.54588 13.76859 -0.015981 0.004985 -0.003431 7.23637 0.03147 13.92502 0.036024 -0.018097 -0.000206 6.12037 6.42140 18.40164 -0.024642 -0.043297 -0.036975 1.06249 8.80825 19.57518 -0.008239 -0.002882 0.016047 5.81687 7.97496 18.50736 0.014067 -0.015200 0.012974 1.22711 7.21685 19.96743 -0.002400 0.059424 -0.043819 1.59175 2.22030 17.76511 0.015367 0.052053 0.025154 0.78110 1.61921 16.53640 0.006774 -0.013659 -0.001642 3.74544 23.04646 18.37239 0.019415 0.015292 0.000716 5.22308 22.55186 18.44391 -0.028326 0.012905 -0.001701 -1.43170 24.70595 15.31471 -0.013915 -0.053229 0.011886 -0.01922 25.32036 14.97991 -0.011829 0.053671 0.006519 7.58084 1.85041 16.75658 0.010443 0.004720 -0.009897 7.20752 0.33717 16.97154 -0.027859 -0.049084 -0.002006 6.07891 4.75572 16.76619 -0.011666 0.028726 0.047809 4.65936 5.35907 17.11344 -0.006950 -0.008405 0.010255 8.89005 7.94471 9.17382 0.009546 -0.020815 0.009538 4.71889 9.92278 10.30750 -0.002771 -0.010320 0.012981 5.79536 6.67640 14.09111 0.018995 0.000587 0.006258 1.90801 18.95560 11.28548 0.023748 -0.004310 0.019774 5.74212 2.67942 18.86816 -0.008887 -0.017946 0.008007 7.83549 20.67767 9.17382 0.009546 -0.020815 0.009538 -0.84551 17.43512 16.66025 0.005562 0.011236 0.017516 3.66433 22.65574 10.30750 -0.002771 -0.010320 0.012981 2.75450 15.68895 15.32057 -0.007458 -0.001913 0.003257 4.74080 19.40935 14.09111 0.018995 0.000587 0.006258 2.96257 6.22265 11.28548 0.023748 -0.004310 0.019774 4.68756 15.41238 18.86816 -0.008887 -0.017946 0.008007 1.75476 12.71234 18.99703 0.006822 -0.002508 0.007289 0.20905 4.70216 16.66025 0.005562 0.011236 0.017516 3.80906 2.95600 15.32057 -0.007458 -0.001913 0.003257 2.80932 -0.02061 18.99703 0.006822 -0.002508 0.007289 1.59996 9.72636 10.31726 0.008247 0.012666 -0.008198 7.69164 10.40004 11.14945 0.005191 -0.009304 -0.001715 3.06856 6.00268 15.59191 0.016756 -0.003535 0.002503 4.70738 19.67592 9.68725 -0.006317 -0.002925 -0.010670 2.80270 3.60016 18.34643 -0.005288 -0.000852 0.002068 0.54540 22.45931 10.31726 0.008247 0.012666 -0.008198 5.94664 16.14205 15.47447 -0.008043 -0.010281 0.017056 6.63708 23.13300 11.14945 0.005191 -0.009304 -0.001715 -0.21580 14.94303 14.52326 -0.000168 -0.004393 0.008213 2.01400 18.73564 15.59191 0.016756 -0.003535 0.002503 5.76194 6.94297 9.68725 -0.006317 -0.002925 -0.010670 1.74814 16.33311 18.34643 -0.005288 -0.000852 0.002068 4.39213 11.74143 20.04845 0.005211 0.009463 -0.026952 7.00119 3.40909 15.47447 -0.008043 -0.010281 0.017056 0.83876 2.21007 14.52326 -0.000168 -0.004393 0.008213 3.33757 24.47438 20.04845 0.005211 0.009463 -0.026952 ----------------------------------------------------------------------------------- total drift: -0.011471 0.378642 -0.352290 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2493005512 eV energy without entropy= -1371.2493005512 energy(sigma->0) = -1371.24930055 d Force = 0.4855130E-02[-0.185E-02, 0.116E-01] d Energy = 0.4670305E-02 0.185E-03 d Force =-0.2574613E+02[-0.256E+02,-0.259E+02] d Ewald =-0.2574604E+02-0.879E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1233993E-02 (-0.2681561E+00) number of electron 1120.0000041 magnetization augmentation part 70.0727101 magnetization free energy = -0.135036759348E+04 energy without entropy= -0.135036759348E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5861023E-02 (-0.6404875E-02) number of electron 1120.0000041 magnetization augmentation part 70.0743974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9138 0.9138 free energy = -0.135037345451E+04 energy without entropy= -0.135037345451E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2473059E-03 (-0.1319969E-03) number of electron 1120.0000041 magnetization augmentation part 70.0733922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 1.0315 1.8332 free energy = -0.135037320720E+04 energy without entropy= -0.135037320720E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3570766E-04 (-0.1117716E-03) number of electron 1120.0000041 magnetization augmentation part 70.0723115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 2.0630 0.9279 0.9279 free energy = -0.135037317149E+04 energy without entropy= -0.135037317149E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.9424635E-05 (-0.1733162E-04) number of electron 1120.0000041 magnetization augmentation part 70.0723115 magnetization free energy = -0.135037318092E+04 energy without entropy= -0.135037318092E+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 -43.3889 2 -42.7619 3 -43.3889 4 -42.7893 5 -42.9778 6 -42.9012 7 -42.8236 8 -42.7619 9 -42.6307 10 -42.7893 11 -42.9778 12 -42.9722 13 -42.9012 14 -42.8236 15 -42.6307 16 -42.9722 17 -98.1129 18 -98.8714 19 -98.7431 20 -98.0212 21 -98.1129 22 -98.6319 23 -98.8564 24 -98.8714 25 -98.7431 26 -98.0212 27 -98.8444 28 -98.6319 29 -98.8564 30 -98.6410 31 -98.8444 32 -98.6410 33 -77.7269 34 -77.9102 35 -77.9327 36 -77.2725 37 -78.8682 38 -77.7269 39 -78.1903 40 -78.5098 41 -78.3661 42 -78.4054 43 -77.5670 44 -78.3875 45 -78.4168 46 -77.3096 47 -78.5340 48 -78.0499 49 -77.8577 50 -77.9102 51 -78.3259 52 -78.4252 53 -77.9327 54 -78.3185 55 -78.6122 56 -78.4182 57 -78.3449 58 -77.7460 59 -77.2725 60 -77.9540 61 -78.1945 62 -78.8819 63 -78.7027 64 -78.7967 65 -78.7941 66 -78.6040 67 -78.4762 68 -77.9430 69 -78.8682 70 -79.1388 71 -79.3892 72 -78.6299 73 -78.7221 74 -78.9329 75 -77.9170 76 -78.1903 77 -78.5098 78 -78.1980 79 -78.3661 80 -78.4054 81 -77.5670 82 -78.3921 83 -78.3875 84 -78.4168 85 -77.3096 86 -78.3871 87 -78.5340 88 -78.0499 89 -77.8577 90 -78.4981 91 -78.3259 92 -78.4252 93 -78.3049 94 -78.3185 95 -78.6122 96 -78.3729 97 -78.4182 98 -78.3449 99 -77.7460 100 -78.3352 101 -77.9540 102 -78.1945 103 -77.9721 104 -78.8819 105 -78.8821 106 -78.4599 107 -78.5259 108 -78.7027 109 -78.7967 110 -78.7941 111 -78.6375 112 -78.6040 113 -78.4762 114 -77.9430 115 -78.8214 116 -79.1388 117 -79.3892 118 -79.3785 119 -78.6299 120 -78.7221 121 -78.9329 122 -78.6844 123 -77.9170 124 -78.6166 125 -78.1980 126 -78.3921 127 -78.3871 128 -78.4981 129 -78.3049 130 -78.3729 131 -78.3352 132 -77.9721 133 -78.8821 134 -78.4599 135 -78.5259 136 -78.6375 137 -78.8214 138 -79.3785 139 -78.6844 140 -78.6166 141 -42.6341 142 -42.1417 143 -42.0777 144 -42.5307 145 -42.0005 146 -42.0968 147 -41.4474 148 -41.7411 149 -42.1830 150 -42.8505 151 -41.9071 152 -41.9727 153 -41.6708 154 -42.3327 155 -41.8133 156 -41.2022 157 -42.6341 158 -42.6851 159 -42.7118 160 -42.1417 161 -42.4294 162 -42.8213 163 -41.7095 164 -42.1728 165 -43.0007 166 -42.1526 167 -42.1675 168 -41.6753 169 -41.5596 170 -41.9318 171 -42.0777 172 -42.6035 173 -42.5307 174 -42.4428 175 -41.5327 176 -42.6420 177 -42.1231 178 -40.8525 179 -42.0005 180 -42.0968 181 -41.4474 182 -41.7314 183 -41.7411 184 -42.1830 185 -42.8505 186 -42.1247 187 -41.9071 188 -41.9727 189 -41.6708 190 -41.9461 191 -42.3327 192 -41.8133 193 -41.2022 194 -42.2287 195 -42.6851 196 -42.7118 197 -42.9865 198 -42.4294 199 -42.8213 200 -42.8701 201 -41.7095 202 -42.1728 203 -43.0007 204 -42.2055 205 -42.1526 206 -42.1675 207 -41.6753 208 -42.0436 209 -41.5596 210 -42.1770 211 -41.9318 212 -42.1873 213 -42.6035 214 -42.4428 215 -41.5327 216 -42.6420 217 -42.1231 218 -40.8525 219 -41.7314 220 -42.1247 221 -41.9461 222 -42.2287 223 -42.9865 224 -42.8701 225 -42.2055 226 -42.0436 227 -42.1770 228 -42.1873 229 -39.3791 230 -38.5905 231 -38.8374 232 -38.6773 233 -38.7728 234 -39.3791 235 -39.0388 236 -38.5905 237 -38.7955 238 -38.8374 239 -38.6773 240 -38.7728 241 -38.8148 242 -39.0388 243 -38.7955 244 -38.8148 245 -96.6192 246 -96.3993 247 -97.0806 248 -96.8391 249 -96.6397 250 -96.6192 251 -97.4170 252 -96.3993 253 -96.9588 254 -97.0806 255 -96.8391 256 -96.6397 257 -96.1511 258 -97.4170 259 -96.9588 260 -96.1511 E-fermi : -3.4239 XC(G=0): -4.1963 alpha+bet : -3.4415 Fermi energy: -3.4239344532 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0801 2.00000 2 -32.0801 2.00000 3 -31.7558 2.00000 4 -31.7558 2.00000 5 -31.5662 2.00000 6 -31.5662 2.00000 7 -31.5437 2.00000 8 -31.5437 2.00000 9 -31.5297 2.00000 10 -31.5297 2.00000 11 -31.4998 2.00000 12 -31.4998 2.00000 13 -31.4036 2.00000 14 -31.4036 2.00000 15 -31.3147 2.00000 16 -31.3147 2.00000 17 -27.2891 2.00000 18 -27.2891 2.00000 19 -27.2717 2.00000 20 -27.2717 2.00000 21 -27.2089 2.00000 22 -27.2089 2.00000 23 -27.0778 2.00000 24 -27.0778 2.00000 25 -27.0501 2.00000 26 -27.0501 2.00000 27 -26.9531 2.00000 28 -26.9531 2.00000 29 -26.4652 2.00000 30 -26.4652 2.00000 31 -26.3544 2.00000 32 -26.3544 2.00000 33 -24.0658 2.00000 34 -24.0658 2.00000 35 -23.9881 2.00000 36 -23.9881 2.00000 37 -23.8812 2.00000 38 -23.8812 2.00000 39 -23.6174 2.00000 40 -23.6124 2.00000 41 -23.6035 2.00000 42 -23.5985 2.00000 43 -23.5474 2.00000 44 -23.5457 2.00000 45 -23.5259 2.00000 46 -23.5226 2.00000 47 -23.4996 2.00000 48 -23.4977 2.00000 49 -23.4592 2.00000 50 -23.4592 2.00000 51 -23.4337 2.00000 52 -23.4333 2.00000 53 -23.3993 2.00000 54 -23.3988 2.00000 55 -23.3847 2.00000 56 -23.3842 2.00000 57 -23.3651 2.00000 58 -23.3650 2.00000 59 -23.3269 2.00000 60 -23.3267 2.00000 61 -23.3107 2.00000 62 -23.3105 2.00000 63 -23.2450 2.00000 64 -23.2450 2.00000 65 -23.2433 2.00000 66 -23.2432 2.00000 67 -23.2218 2.00000 68 -23.2215 2.00000 69 -23.1731 2.00000 70 -23.1727 2.00000 71 -23.0834 2.00000 72 -23.0830 2.00000 73 -23.0547 2.00000 74 -23.0543 2.00000 75 -23.0513 2.00000 76 -23.0507 2.00000 77 -23.0376 2.00000 78 -23.0368 2.00000 79 -23.0201 2.00000 80 -23.0197 2.00000 81 -23.0039 2.00000 82 -23.0038 2.00000 83 -22.9935 2.00000 84 -22.9933 2.00000 85 -22.9780 2.00000 86 -22.9779 2.00000 87 -22.9475 2.00000 88 -22.9468 2.00000 89 -22.9376 2.00000 90 -22.9374 2.00000 91 -22.8974 2.00000 92 -22.8968 2.00000 93 -22.8582 2.00000 94 -22.8578 2.00000 95 -22.8372 2.00000 96 -22.8371 2.00000 97 -22.8326 2.00000 98 -22.8325 2.00000 99 -22.7883 2.00000 100 -22.7881 2.00000 101 -22.7601 2.00000 102 -22.7600 2.00000 103 -22.7577 2.00000 104 -22.7572 2.00000 105 -22.7473 2.00000 106 -22.7469 2.00000 107 -22.6788 2.00000 108 -22.6788 2.00000 109 -22.6008 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-0.002267 2.51990 5.54168 19.65919 0.025249 -0.027913 -0.020006 1.38114 8.07523 17.36823 0.013172 -0.004746 -0.019557 6.47905 17.32756 8.36760 0.009008 0.005138 -0.010138 1.38801 5.34472 20.67546 0.001282 -0.010340 0.014040 8.69399 0.29549 10.49427 -0.014469 0.013546 0.009625 7.68025 10.69424 13.63109 -0.020702 -0.021182 -0.014921 -0.78715 14.95254 11.34964 0.062584 -0.001752 -0.018869 7.15196 0.28042 10.82021 0.029648 0.045893 -0.011117 6.13886 10.80554 13.48390 -0.000486 0.022518 0.021702 0.20857 13.96578 12.13909 0.003979 0.055110 -0.053206 1.07130 8.48476 11.80682 0.000377 0.008866 -0.004869 6.68197 17.09472 13.83002 -0.004185 -0.006968 0.015421 0.55262 1.11104 21.24572 -0.025433 0.010986 0.009168 1.29219 8.37724 13.34440 -0.010923 0.001294 0.019995 6.33979 16.99121 12.30827 -0.027128 -0.031446 -0.031407 0.74718 2.57003 20.65797 -0.023663 -0.035030 0.000078 2.39206 8.18540 9.04874 -0.023966 0.008818 0.030636 3.42963 7.18266 8.44375 -0.025077 -0.021808 -0.021231 0.63591 24.34585 11.53440 -0.010831 0.018494 0.024007 5.79657 14.27964 13.76561 -0.016166 -0.009769 -0.007292 0.28832 24.40131 13.05174 -0.002050 -0.000511 0.004295 6.17943 12.76449 13.92787 0.035952 -0.012807 -0.004004 5.06549 19.15386 18.40362 -0.019913 -0.017568 -0.027131 0.00847 21.54074 19.57400 -0.012398 -0.007336 0.017724 4.76260 20.70832 18.50542 0.002313 -0.003929 0.008426 0.17148 19.95015 19.96794 0.008602 0.044646 -0.039909 5.95393 19.94842 11.29777 0.003643 -0.001036 0.002751 1.80346 5.43747 14.11319 -0.009905 0.010915 -0.014849 5.85614 12.98137 20.37993 -0.079160 -0.063001 0.020556 0.53795 14.95323 17.76491 0.004716 0.039904 0.021400 6.67728 21.24191 11.84977 0.004078 -0.017119 -0.000595 0.99020 4.15316 13.65641 0.011590 0.000285 -0.002126 6.35958 14.35818 21.08118 -0.012197 0.037695 -0.014981 -0.27295 14.35250 16.53613 0.004304 -0.012961 -0.012960 1.58456 20.55527 16.49044 0.007614 -0.005088 0.016185 6.10445 4.88360 8.90772 0.015109 -0.013936 -0.002267 1.46534 18.27464 19.65919 0.025249 -0.027913 -0.020006 4.79983 10.31433 18.37170 0.018192 0.015854 0.000938 0.32658 20.80818 17.36823 0.013172 -0.004746 -0.019557 7.53360 4.59461 8.36760 0.009008 0.005138 -0.010138 0.33345 18.07768 20.67546 0.001282 -0.010340 0.014040 6.27719 9.81988 18.44386 -0.017151 0.013135 0.004900 6.62569 23.42720 13.63109 -0.020702 -0.021182 -0.014921 0.26741 2.21958 11.34964 0.062584 -0.001752 -0.018869 -0.37869 11.96793 15.32119 -0.024323 -0.049778 0.014478 5.08430 23.53849 13.48390 -0.000486 0.022518 0.021702 1.26313 1.23283 12.13909 0.003979 0.055110 -0.053206 1.03026 12.58929 14.98178 -0.026036 0.036078 0.006919 0.01675 21.21771 11.80682 0.000377 0.008866 -0.004869 7.73653 4.36176 13.83002 -0.004185 -0.006968 0.015421 -0.50194 13.84399 21.24572 -0.025433 0.010986 0.009168 6.52760 14.58410 16.75567 0.010895 0.015883 -0.015741 0.23763 21.11019 13.34440 -0.010923 0.001294 0.019995 7.39435 4.25826 12.30827 -0.027128 -0.031446 -0.031407 -0.30738 15.30299 20.65797 -0.023663 -0.035030 0.000078 6.15304 13.07137 16.97017 -0.016726 -0.037344 0.009255 1.33751 20.91836 9.04874 -0.023966 0.008818 0.030636 5.02476 17.48987 16.76842 -0.003457 0.021066 0.033768 2.37507 19.91561 8.44375 -0.025077 -0.021808 -0.021231 3.60455 18.09193 17.11450 -0.004289 -0.007966 0.010960 6.85113 1.54669 13.76561 -0.016166 -0.009769 -0.007292 7.23399 0.03154 13.92787 0.035952 -0.012807 -0.004004 6.12005 6.42091 18.40362 -0.019913 -0.017568 -0.027131 1.06303 8.80778 19.57400 -0.012398 -0.007336 0.017724 5.81716 7.97536 18.50542 0.002313 -0.003929 0.008426 1.22603 7.21719 19.96794 0.008602 0.044646 -0.039909 1.59251 2.22028 17.76491 0.004716 0.039904 0.021400 0.78161 1.61954 16.53613 0.004304 -0.012961 -0.012960 3.74527 23.04729 18.37170 0.018192 0.015854 0.000938 5.22263 22.55283 18.44386 -0.017151 0.013135 0.004900 -1.43325 24.70089 15.32119 -0.024323 -0.049778 0.014478 -0.02430 25.32225 14.98178 -0.026036 0.036078 0.006919 7.58215 1.85115 16.75567 0.010895 0.015883 -0.015741 7.20759 0.33841 16.97017 -0.016726 -0.037344 0.009255 6.07932 4.75692 16.76842 -0.003457 0.021066 0.033768 4.65910 5.35897 17.11450 -0.004289 -0.007966 0.010960 8.89248 7.94331 9.17446 0.008523 -0.020179 0.009657 4.72012 9.92200 10.30789 -0.000016 -0.009670 0.010856 5.79614 6.67673 14.09136 0.018027 0.000541 0.005369 1.90855 18.95459 11.28619 0.025258 -0.001086 0.020546 5.74216 2.67708 18.86690 -0.008549 -0.017894 0.010998 7.83792 20.67627 9.17446 0.008523 -0.020179 0.009657 -0.84519 17.43538 16.66100 0.006045 0.010711 0.017240 3.66556 22.65495 10.30789 -0.000016 -0.009670 0.010856 2.75619 15.68935 15.32213 -0.008312 -0.000888 0.001935 4.74158 19.40969 14.09136 0.018027 0.000541 0.005369 2.96311 6.22164 11.28619 0.025258 -0.001086 0.020546 4.68760 15.41003 18.86690 -0.008549 -0.017894 0.010998 1.75491 12.71280 18.99767 0.009707 -0.004412 0.006719 0.20937 4.70243 16.66100 0.006045 0.010711 0.017240 3.81075 2.95640 15.32213 -0.008312 -0.000888 0.001935 2.80947 -0.02015 18.99767 0.009707 -0.004412 0.006719 1.60126 9.72834 10.31786 0.006216 0.010853 -0.009964 7.69332 10.40024 11.15056 0.004945 -0.009743 -0.001294 3.06910 6.00255 15.59335 0.017075 -0.002777 0.001860 4.70758 19.67494 9.68655 -0.006886 -0.003353 -0.011071 2.80223 3.59982 18.34807 -0.004675 -0.001590 0.001265 0.54670 22.46129 10.31786 0.006216 0.010853 -0.009964 5.94759 16.14337 15.47524 -0.008626 -0.009603 0.015801 6.63876 23.13320 11.15056 0.004945 -0.009743 -0.001294 -0.21337 14.94446 14.52198 -0.001138 -0.003490 0.012282 2.01454 18.73551 15.59335 0.017075 -0.002777 0.001860 5.76214 6.94198 9.68655 -0.006886 -0.003353 -0.011071 1.74767 16.33278 18.34807 -0.004675 -0.001590 0.001265 4.39408 11.74442 20.04845 0.005197 0.012542 -0.027392 7.00215 3.41042 15.47524 -0.008626 -0.009603 0.015801 0.84118 2.21150 14.52198 -0.001138 -0.003490 0.012282 3.33952 24.47737 20.04845 0.005197 0.012542 -0.027392 ----------------------------------------------------------------------------------- total drift: -0.003171 0.367345 -0.354765 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2566765727 eV energy without entropy= -1371.2566765727 energy(sigma->0) = -1371.25667657 d Force = 0.7328044E-02[ 0.586E-02, 0.880E-02] d Energy = 0.7376021E-02-0.480E-04 d Force =-0.1513699E+02[-0.151E+02,-0.152E+02] d Ewald =-0.1513698E+02-0.120E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007376 1 .order -0.007328 -0.008796 -0.005860 (g-gl).g = 0.612E-01 g.g = 0.593E-01 gl.gl = 0.387E-01 g(Force) = 0.593E-01 g(Stress)= 0.000E+00 ortho =-0.351E-02 gamma = 1.58257 trial = 0.16358 opt step = 0.49011 (harmonic = 0.49011) maximal distance =0.02093475 next E = -1371.262478 (d E = -0.01318) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2106284E-01 (-0.1069781E+01) number of electron 1120.0000019 magnetization augmentation part 70.0683371 magnetization free energy = -0.135035210865E+04 energy without entropy= -0.135035210865E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2314155E-01 (-0.2533013E-01) number of electron 1120.0000019 magnetization augmentation part 70.0718687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 0.9038 free energy = -0.135037525020E+04 energy without entropy= -0.135037525020E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1102738E-02 (-0.5299294E-03) number of electron 1120.0000019 magnetization augmentation part 70.0693513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4222 1.0354 1.8090 free energy = -0.135037414746E+04 energy without entropy= -0.135037414746E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3239107E-03 (-0.4455057E-03) number of electron 1120.0000019 magnetization augmentation part 70.0669260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 2.0733 0.9215 0.9215 free energy = -0.135037382355E+04 energy without entropy= -0.135037382355E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.7992217E-05 (-0.7462114E-04) number of electron 1120.0000019 magnetization augmentation part 70.0669260 magnetization free energy = -0.135037383155E+04 energy without entropy= -0.135037383155E+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 -43.3947 2 -42.7622 3 -43.3947 4 -42.7864 5 -42.9855 6 -42.9004 7 -42.8220 8 -42.7622 9 -42.6281 10 -42.7864 11 -42.9855 12 -42.9802 13 -42.9004 14 -42.8220 15 -42.6281 16 -42.9802 17 -98.1105 18 -98.8712 19 -98.7540 20 -98.0220 21 -98.1105 22 -98.6357 23 -98.8669 24 -98.8712 25 -98.7540 26 -98.0220 27 -98.8460 28 -98.6357 29 -98.8669 30 -98.6449 31 -98.8460 32 -98.6449 33 -77.7325 34 -77.9191 35 -77.9411 36 -77.2344 37 -78.8694 38 -77.7325 39 -78.2023 40 -78.5344 41 -78.3655 42 -78.4175 43 -77.5782 44 -78.3883 45 -78.4312 46 -77.3076 47 -78.5316 48 -78.0607 49 -77.8578 50 -77.9191 51 -78.3296 52 -78.4278 53 -77.9411 54 -78.3255 55 -78.6221 56 -78.4185 57 -78.3463 58 -77.7399 59 -77.2344 60 -77.9460 61 -78.1959 62 -78.8853 63 -78.7010 64 -78.7992 65 -78.7836 66 -78.6053 67 -78.4831 68 -77.9351 69 -78.8694 70 -79.1315 71 -79.3857 72 -78.6304 73 -78.7246 74 -78.9487 75 -77.9202 76 -78.2023 77 -78.5344 78 -78.1982 79 -78.3655 80 -78.4175 81 -77.5782 82 -78.3995 83 -78.3883 84 -78.4312 85 -77.3076 86 -78.3859 87 -78.5316 88 -78.0607 89 -77.8578 90 -78.4954 91 -78.3296 92 -78.4278 93 -78.3023 94 -78.3255 95 -78.6221 96 -78.3852 97 -78.4185 98 -78.3463 99 -77.7399 100 -78.3387 101 -77.9460 102 -78.1959 103 -77.9763 104 -78.8853 105 -78.8784 106 -78.4587 107 -78.5313 108 -78.7010 109 -78.7992 110 -78.7836 111 -78.6406 112 -78.6053 113 -78.4831 114 -77.9351 115 -78.8280 116 -79.1315 117 -79.3857 118 -79.3681 119 -78.6304 120 -78.7246 121 -78.9487 122 -78.6868 123 -77.9202 124 -78.6211 125 -78.1982 126 -78.3995 127 -78.3859 128 -78.4954 129 -78.3023 130 -78.3852 131 -78.3387 132 -77.9763 133 -78.8784 134 -78.4587 135 -78.5313 136 -78.6406 137 -78.8280 138 -79.3681 139 -78.6868 140 -78.6211 141 -42.6326 142 -42.1349 143 -42.0861 144 -42.5423 145 -42.0001 146 -42.1076 147 -41.4263 148 -41.7391 149 -42.1800 150 -42.8278 151 -41.8958 152 -41.9830 153 -41.6327 154 -42.3478 155 -41.8196 156 -41.1952 157 -42.6326 158 -42.6597 159 -42.7234 160 -42.1349 161 -42.4360 162 -42.8228 163 -41.7137 164 -42.1722 165 -42.9933 166 -42.1467 167 -42.1633 168 -41.7126 169 -41.5458 170 -41.9514 171 -42.0861 172 -42.5978 173 -42.5423 174 -42.4339 175 -41.5173 176 -42.6443 177 -42.1313 178 -40.8670 179 -42.0001 180 -42.1076 181 -41.4263 182 -41.7230 183 -41.7391 184 -42.1800 185 -42.8278 186 -42.1350 187 -41.8958 188 -41.9830 189 -41.6327 190 -41.9558 191 -42.3478 192 -41.8196 193 -41.1952 194 -42.2386 195 -42.6597 196 -42.7234 197 -42.9731 198 -42.4360 199 -42.8228 200 -42.8560 201 -41.7137 202 -42.1722 203 -42.9933 204 -42.2124 205 -42.1467 206 -42.1633 207 -41.7126 208 -42.0372 209 -41.5458 210 -42.1919 211 -41.9514 212 -42.1894 213 -42.5978 214 -42.4339 215 -41.5173 216 -42.6443 217 -42.1313 218 -40.8670 219 -41.7230 220 -42.1350 221 -41.9558 222 -42.2386 223 -42.9731 224 -42.8560 225 -42.2124 226 -42.0372 227 -42.1919 228 -42.1894 229 -39.3815 230 -38.5853 231 -38.8390 232 -38.6812 233 -38.7773 234 -39.3815 235 -39.0382 236 -38.5853 237 -38.7953 238 -38.8390 239 -38.6812 240 -38.7773 241 -38.8178 242 -39.0382 243 -38.7953 244 -38.8178 245 -96.6195 246 -96.3998 247 -97.0855 248 -96.8350 249 -96.6457 250 -96.6195 251 -97.4159 252 -96.3998 253 -96.9560 254 -97.0855 255 -96.8350 256 -96.6457 257 -96.1552 258 -97.4159 259 -96.9560 260 -96.1552 E-fermi : -3.4260 XC(G=0): -4.1965 alpha+bet : -3.4415 Fermi energy: -3.4259640351 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0824 2.00000 2 -32.0824 2.00000 3 -31.7553 2.00000 4 -31.7553 2.00000 5 -31.5677 2.00000 6 -31.5677 2.00000 7 -31.5467 2.00000 8 -31.5467 2.00000 9 -31.5297 2.00000 10 -31.5297 2.00000 11 -31.5042 2.00000 12 -31.5042 2.00000 13 -31.4075 2.00000 14 -31.4075 2.00000 15 -31.3096 2.00000 16 -31.3096 2.00000 17 -27.2889 2.00000 18 -27.2888 2.00000 19 -27.2775 2.00000 20 -27.2774 2.00000 21 -27.2092 2.00000 22 -27.2092 2.00000 23 -27.0841 2.00000 24 -27.0841 2.00000 25 -27.0524 2.00000 26 -27.0524 2.00000 27 -26.9559 2.00000 28 -26.9559 2.00000 29 -26.4524 2.00000 30 -26.4524 2.00000 31 -26.3573 2.00000 32 -26.3573 2.00000 33 -24.0534 2.00000 34 -24.0534 2.00000 35 -23.9911 2.00000 36 -23.9911 2.00000 37 -23.8771 2.00000 38 -23.8771 2.00000 39 -23.6310 2.00000 40 -23.6277 2.00000 41 -23.6109 2.00000 42 -23.6076 2.00000 43 -23.5452 2.00000 44 -23.5437 2.00000 45 -23.5232 2.00000 46 -23.5195 2.00000 47 -23.5089 2.00000 48 -23.5067 2.00000 49 -23.4551 2.00000 50 -23.4549 2.00000 51 -23.4351 2.00000 52 -23.4348 2.00000 53 -23.4019 2.00000 54 -23.4014 2.00000 55 -23.3869 2.00000 56 -23.3866 2.00000 57 -23.3698 2.00000 58 -23.3697 2.00000 59 -23.3120 2.00000 60 -23.3117 2.00000 61 -23.3107 2.00000 62 -23.3103 2.00000 63 -23.2521 2.00000 64 -23.2521 2.00000 65 -23.2451 2.00000 66 -23.2451 2.00000 67 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-0.001279 6.48210 17.32366 8.36508 0.004350 0.013481 -0.009571 1.38818 5.34269 20.67858 0.004420 0.008391 0.010130 8.69746 0.29892 10.49340 -0.029900 0.017160 0.011959 7.67467 10.70303 13.62255 -0.059682 -0.012099 0.011138 -0.79183 14.95090 11.34139 0.000878 0.036760 0.002785 7.15349 0.27623 10.81786 0.058586 0.068176 -0.022749 6.13258 10.80815 13.48557 -0.040531 0.016673 -0.012658 0.19771 13.96376 12.13960 -0.002205 0.061548 -0.043179 1.07153 8.48709 11.80588 0.002956 0.016953 -0.016110 6.68284 17.09575 13.83022 -0.003345 -0.002702 0.012230 0.54893 1.11127 21.24342 -0.007355 0.006367 -0.043960 1.29334 8.37761 13.34326 -0.023960 -0.013704 -0.005523 6.34237 16.99019 12.30769 -0.007948 -0.004887 -0.005170 0.74749 2.56561 20.66093 -0.010696 0.017875 -0.028943 2.38598 8.18827 9.05396 0.003021 -0.029682 0.009781 3.41713 7.18004 8.43819 0.012068 -0.002727 -0.026364 0.63352 24.34423 11.53789 -0.002137 0.008687 -0.021785 5.79699 14.28125 13.75966 -0.016521 -0.038008 -0.014138 0.28808 24.40147 13.05176 -0.012347 -0.002672 0.040778 6.17468 12.76463 13.93357 0.035133 -0.000731 -0.013185 5.06485 19.15289 18.40756 -0.010685 0.034397 -0.008193 0.00956 21.53981 19.57164 -0.020508 -0.015925 0.020428 4.76317 20.70912 18.50154 -0.021089 0.018634 -0.000830 0.16933 19.95083 19.96896 0.030418 0.015086 -0.032615 5.95468 19.94853 11.29558 -0.003185 -0.005550 -0.002684 1.80412 5.44049 14.11403 0.004901 0.016426 0.000175 5.85951 12.98493 20.38348 -0.044572 -0.027583 0.020524 0.53947 14.95317 17.76451 -0.016898 0.016279 0.013733 6.67677 21.24185 11.84952 0.006818 -0.014652 -0.001597 0.99258 4.15615 13.65491 0.016586 0.010584 -0.002192 6.35951 14.37213 21.07166 -0.005158 0.013262 -0.037842 -0.27192 14.35316 16.53559 -0.001000 -0.011453 -0.034398 1.58345 20.55374 16.48985 -0.007357 0.022322 0.036313 6.10616 4.88174 8.90310 0.012092 0.004417 0.002117 1.46367 18.27332 19.65881 -0.031037 0.034410 0.072556 4.79947 10.31599 18.37031 0.016164 0.016317 0.000401 0.32905 20.81082 17.37088 -0.024028 -0.025477 -0.001279 7.53666 4.59071 8.36508 0.004350 0.013481 -0.009571 0.33362 18.07565 20.67858 0.004420 0.008391 0.010130 6.27631 9.82183 18.44375 0.004234 0.013883 0.017161 6.62011 23.43599 13.62255 -0.059682 -0.012099 0.011138 0.26272 2.21795 11.34139 0.000878 0.036760 0.002785 -0.38177 11.95781 15.33412 -0.041606 -0.043164 0.017960 5.07803 23.54111 13.48557 -0.040531 0.016673 -0.012658 1.25227 1.23081 12.13960 -0.002205 0.061548 -0.043179 1.02012 12.59306 14.98553 -0.056123 -0.000071 0.006981 0.01697 21.22005 11.80588 0.002956 0.016953 -0.016110 7.73739 4.36280 13.83022 -0.003345 -0.002702 0.012230 -0.50563 13.84423 21.24342 -0.007355 0.006367 -0.043960 6.53022 14.58558 16.75385 0.011968 0.039381 -0.027218 0.23878 21.11056 13.34326 -0.023960 -0.013704 -0.005523 7.39693 4.25724 12.30769 -0.007948 -0.004887 -0.005170 -0.30707 15.29856 20.66093 -0.010696 0.017875 -0.028943 6.15318 13.07384 16.96743 0.006214 -0.012431 0.031659 1.33142 20.92123 9.05396 0.003021 -0.029682 0.009781 5.02560 17.49226 16.77287 0.012582 0.007005 0.006457 2.36257 19.91299 8.43819 0.012068 -0.002727 -0.026364 3.60404 18.09173 17.11663 0.000572 -0.007019 0.011688 6.85155 1.54829 13.75966 -0.016521 -0.038008 -0.014138 7.22923 0.03167 13.93357 0.035133 -0.000731 -0.013185 6.11940 6.41993 18.40756 -0.010685 0.034397 -0.008193 1.06412 8.80686 19.57164 -0.020508 -0.015925 0.020428 5.81773 7.97616 18.50154 -0.021089 0.018634 -0.000830 1.22389 7.21787 19.96896 0.030418 0.015086 -0.032615 1.59403 2.22022 17.76451 -0.016898 0.016279 0.013733 0.78264 1.62021 16.53559 -0.001000 -0.011453 -0.034398 3.74492 23.04895 18.37031 0.016164 0.016317 0.000401 5.22175 22.55479 18.44375 0.004234 0.013883 0.017161 -1.43633 24.69076 15.33412 -0.041606 -0.043164 0.017960 -0.03444 25.32601 14.98553 -0.056123 -0.000071 0.006981 7.58477 1.85263 16.75385 0.011968 0.039381 -0.027218 7.20774 0.34089 16.96743 0.006214 -0.012431 0.031659 6.08015 4.75930 16.77287 0.012582 0.007005 0.006457 4.65859 5.35878 17.11663 0.000572 -0.007019 0.011688 8.89732 7.94052 9.17573 0.012702 -0.019572 0.010395 4.72256 9.92043 10.30868 -0.000260 -0.005162 0.004576 5.79769 6.67740 14.09185 0.013112 -0.001043 0.000040 1.90964 18.95256 11.28760 0.023575 0.003907 0.018103 5.74224 2.67240 18.86438 -0.008561 -0.010377 0.016638 7.84276 20.67347 9.17573 0.012702 -0.019572 0.010395 -0.84455 17.43592 16.66248 0.008312 0.011029 0.015700 3.66800 22.65339 10.30868 -0.000260 -0.005162 0.004576 2.75958 15.69015 15.32526 -0.009552 -0.003050 -0.003621 4.74313 19.41036 14.09185 0.013112 -0.001043 0.000040 2.96419 6.21961 11.28760 0.023575 0.003907 0.018103 4.68768 15.40535 18.86438 -0.008561 -0.010377 0.016638 1.75521 12.71372 18.99895 0.012254 -0.006831 0.005111 0.21001 4.70296 16.66248 0.008312 0.011029 0.015700 3.81414 2.95719 15.32526 -0.009552 -0.003050 -0.003621 2.80976 -0.01923 18.99895 0.012254 -0.006831 0.005111 1.60386 9.73229 10.31903 0.001316 0.008317 -0.012486 7.69668 10.40064 11.15278 0.004160 -0.008428 -0.000197 3.07019 6.00229 15.59622 0.017415 -0.000384 0.002298 4.70797 19.67297 9.68513 -0.008709 -0.004673 -0.011785 2.80128 3.59915 18.35135 -0.003723 -0.003466 0.000099 0.54930 22.46524 10.31903 0.001316 0.008317 -0.012486 5.94950 16.14602 15.47677 -0.008863 -0.007263 0.013334 6.64212 23.13360 11.15278 0.004160 -0.008428 -0.000197 -0.20853 14.94731 14.51943 -0.002481 -0.001386 0.017833 2.01563 18.73524 15.59622 0.017415 -0.000384 0.002298 5.76253 6.94001 9.68513 -0.008709 -0.004673 -0.011785 1.74672 16.33211 18.35135 -0.003723 -0.003466 0.000099 4.39797 11.75038 20.04846 0.004277 0.018369 -0.029137 7.00406 3.41307 15.47677 -0.008863 -0.007263 0.013334 0.84603 2.21436 14.51943 -0.002481 -0.001386 0.017833 3.34341 24.48334 20.04846 0.004277 0.018369 -0.029137 ----------------------------------------------------------------------------------- total drift: 0.076485 0.263944 -0.265997 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2633175332 eV energy without entropy= -1371.2633175332 energy(sigma->0) = -1371.26331753 d Force = 0.6604113E-02[ 0.151E-02, 0.117E-01] d Energy = 0.6640961E-02-0.368E-04 d Force =-0.3005205E+02[-0.299E+02,-0.302E+02] d Ewald =-0.3005194E+02-0.107E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.2104362E-02 (-0.2101661E+00) number of electron 1120.0000003 magnetization augmentation part 70.0737888 magnetization free energy = -0.135037592791E+04 energy without entropy= -0.135037592791E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4618571E-02 (-0.5258493E-02) number of electron 1120.0000003 magnetization augmentation part 70.0723682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9857 0.9857 free energy = -0.135038054649E+04 energy without entropy= -0.135038054649E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2618198E-03 (-0.1298384E-03) number of electron 1120.0000003 magnetization augmentation part 70.0728119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 1.0454 1.8312 free energy = -0.135038028467E+04 energy without entropy= -0.135038028467E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1393395E-04 (-0.9075836E-04) number of electron 1120.0000003 magnetization augmentation part 70.0728119 magnetization free energy = -0.135038027073E+04 energy without entropy= -0.135038027073E+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 -43.3982 2 -42.7658 3 -43.3982 4 -42.7901 5 -42.9842 6 -42.9051 7 -42.8270 8 -42.7658 9 -42.6231 10 -42.7901 11 -42.9842 12 -42.9819 13 -42.9051 14 -42.8270 15 -42.6231 16 -42.9819 17 -98.1134 18 -98.8739 19 -98.7554 20 -98.0185 21 -98.1134 22 -98.6326 23 -98.8662 24 -98.8739 25 -98.7554 26 -98.0185 27 -98.8475 28 -98.6326 29 -98.8662 30 -98.6441 31 -98.8475 32 -98.6441 33 -77.7208 34 -77.9236 35 -77.9308 36 -77.2571 37 -78.8726 38 -77.7208 39 -78.1980 40 -78.5400 41 -78.3699 42 -78.4227 43 -77.5802 44 -78.3886 45 -78.4386 46 -77.3058 47 -78.5361 48 -78.0547 49 -77.8602 50 -77.9236 51 -78.3374 52 -78.4384 53 -77.9308 54 -78.3273 55 -78.6228 56 -78.4206 57 -78.3525 58 -77.7334 59 -77.2571 60 -77.9424 61 -78.1839 62 -78.8865 63 -78.7017 64 -78.8025 65 -78.7741 66 -78.6085 67 -78.4833 68 -77.9348 69 -78.8726 70 -79.1302 71 -79.3889 72 -78.6332 73 -78.7265 74 -78.9514 75 -77.9227 76 -78.1980 77 -78.5400 78 -78.2066 79 -78.3699 80 -78.4227 81 -77.5802 82 -78.3973 83 -78.3886 84 -78.4386 85 -77.3058 86 -78.3936 87 -78.5361 88 -78.0547 89 -77.8602 90 -78.5020 91 -78.3374 92 -78.4384 93 -78.3062 94 -78.3273 95 -78.6228 96 -78.3830 97 -78.4206 98 -78.3525 99 -77.7334 100 -78.3356 101 -77.9424 102 -78.1839 103 -77.9666 104 -78.8865 105 -78.8803 106 -78.4603 107 -78.5373 108 -78.7017 109 -78.8025 110 -78.7741 111 -78.6394 112 -78.6085 113 -78.4833 114 -77.9348 115 -78.8303 116 -79.1302 117 -79.3889 118 -79.3668 119 -78.6332 120 -78.7265 121 -78.9514 122 -78.6833 123 -77.9227 124 -78.6208 125 -78.2066 126 -78.3973 127 -78.3936 128 -78.5020 129 -78.3062 130 -78.3830 131 -78.3356 132 -77.9666 133 -78.8803 134 -78.4603 135 -78.5373 136 -78.6394 137 -78.8303 138 -79.3668 139 -78.6833 140 -78.6208 141 -42.6406 142 -42.1560 143 -42.0903 144 -42.5446 145 -42.0004 146 -42.1124 147 -41.3945 148 -41.7405 149 -42.1846 150 -42.8170 151 -41.9028 152 -41.9823 153 -41.6367 154 -42.3486 155 -41.8192 156 -41.2022 157 -42.6406 158 -42.6645 159 -42.7272 160 -42.1560 161 -42.4333 162 -42.8411 163 -41.7154 164 -42.1680 165 -42.9988 166 -42.1489 167 -42.1615 168 -41.7227 169 -41.5563 170 -41.9446 171 -42.0903 172 -42.6082 173 -42.5446 174 -42.4224 175 -41.5181 176 -42.6558 177 -42.1265 178 -40.8787 179 -42.0004 180 -42.1124 181 -41.3945 182 -41.7171 183 -41.7405 184 -42.1846 185 -42.8170 186 -42.1324 187 -41.9028 188 -41.9823 189 -41.6367 190 -41.9621 191 -42.3486 192 -41.8192 193 -41.2022 194 -42.2399 195 -42.6645 196 -42.7272 197 -42.9593 198 -42.4333 199 -42.8411 200 -42.8597 201 -41.7154 202 -42.1680 203 -42.9988 204 -42.2016 205 -42.1489 206 -42.1615 207 -41.7227 208 -42.0371 209 -41.5563 210 -42.1913 211 -41.9446 212 -42.1925 213 -42.6082 214 -42.4224 215 -41.5181 216 -42.6558 217 -42.1265 218 -40.8787 219 -41.7171 220 -42.1324 221 -41.9621 222 -42.2399 223 -42.9593 224 -42.8597 225 -42.2016 226 -42.0371 227 -42.1913 228 -42.1925 229 -39.3820 230 -38.5875 231 -38.8384 232 -38.6835 233 -38.7777 234 -39.3820 235 -39.0377 236 -38.5875 237 -38.7946 238 -38.8384 239 -38.6835 240 -38.7777 241 -38.8197 242 -39.0377 243 -38.7946 244 -38.8197 245 -96.6208 246 -96.3995 247 -97.0856 248 -96.8344 249 -96.6459 250 -96.6208 251 -97.4162 252 -96.3995 253 -96.9553 254 -97.0856 255 -96.8344 256 -96.6459 257 -96.1601 258 -97.4162 259 -96.9553 260 -96.1601 E-fermi : -3.4268 XC(G=0): -4.1972 alpha+bet : -3.4415 Fermi energy: -3.4267644275 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0828 2.00000 2 -32.0828 2.00000 3 -31.7549 2.00000 4 -31.7549 2.00000 5 -31.5671 2.00000 6 -31.5671 2.00000 7 -31.5486 2.00000 8 -31.5486 2.00000 9 -31.5289 2.00000 10 -31.5289 2.00000 11 -31.5047 2.00000 12 -31.5047 2.00000 13 -31.4097 2.00000 14 -31.4097 2.00000 15 -31.3117 2.00000 16 -31.3117 2.00000 17 -27.2922 2.00000 18 -27.2922 2.00000 19 -27.2838 2.00000 20 -27.2838 2.00000 21 -27.2124 2.00000 22 -27.2124 2.00000 23 -27.0892 2.00000 24 -27.0892 2.00000 25 -27.0567 2.00000 26 -27.0567 2.00000 27 -26.9646 2.00000 28 -26.9646 2.00000 29 -26.4462 2.00000 30 -26.4462 2.00000 31 -26.3647 2.00000 32 -26.3647 2.00000 33 -24.0503 2.00000 34 -24.0503 2.00000 35 -23.9997 2.00000 36 -23.9997 2.00000 37 -23.8787 2.00000 38 -23.8786 2.00000 39 -23.6367 2.00000 40 -23.6339 2.00000 41 -23.6138 2.00000 42 -23.6110 2.00000 43 -23.5477 2.00000 44 -23.5461 2.00000 45 -23.5264 2.00000 46 -23.5225 2.00000 47 -23.5134 2.00000 48 -23.5109 2.00000 49 -23.4595 2.00000 50 -23.4593 2.00000 51 -23.4318 2.00000 52 -23.4313 2.00000 53 -23.4052 2.00000 54 -23.4047 2.00000 55 -23.3897 2.00000 56 -23.3895 2.00000 57 -23.3713 2.00000 58 -23.3712 2.00000 59 -23.3129 2.00000 60 -23.3127 2.00000 61 -23.2964 2.00000 62 -23.2963 2.00000 63 -23.2513 2.00000 64 -23.2513 2.00000 65 -23.2414 2.00000 66 -23.2414 2.00000 67 -23.2239 2.00000 68 -23.2237 2.00000 69 -23.1829 2.00000 70 -23.1825 2.00000 71 -23.0885 2.00000 72 -23.0880 2.00000 73 -23.0799 2.00000 74 -23.0796 2.00000 75 -23.0627 2.00000 76 -23.0621 2.00000 77 -23.0417 2.00000 78 -23.0413 2.00000 79 -23.0106 2.00000 80 -23.0095 2.00000 81 -23.0076 2.00000 82 -23.0069 2.00000 83 -23.0017 2.00000 84 -23.0013 2.00000 85 -22.9798 2.00000 86 -22.9798 2.00000 87 -22.9521 2.00000 88 -22.9517 2.00000 89 -22.9471 2.00000 90 -22.9470 2.00000 91 -22.8985 2.00000 92 -22.8979 2.00000 93 -22.8658 2.00000 94 -22.8653 2.00000 95 -22.8566 2.00000 96 -22.8565 2.00000 97 -22.8490 2.00000 98 -22.8489 2.00000 99 -22.7998 2.00000 100 -22.7996 2.00000 101 -22.7705 2.00000 102 -22.7704 2.00000 103 -22.7561 2.00000 104 -22.7557 2.00000 105 -22.7455 2.00000 106 -22.7453 2.00000 107 -22.6759 2.00000 108 -22.6758 2.00000 109 -22.6002 2.00000 110 -22.6002 2.00000 111 -22.5054 2.00000 112 -22.5052 2.00000 113 -22.3577 2.00000 114 -22.3577 2.00000 115 -22.2936 2.00000 116 -22.2936 2.00000 117 -22.2797 2.00000 118 -22.2797 2.00000 119 -22.1712 2.00000 120 -22.1712 2.00000 121 -22.0878 2.00000 122 -22.0878 2.00000 123 -22.0740 2.00000 124 -22.0740 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0.014484 7.67174 10.70648 13.61919 -0.027978 -0.021463 -0.007928 -0.79373 14.95064 11.33805 -0.008514 0.041488 0.010774 7.15476 0.27527 10.81666 0.018940 0.028517 -0.003966 6.12958 10.80941 13.48611 -0.032540 0.016699 -0.006338 0.19326 13.96362 12.13933 0.003714 0.036729 0.010997 1.07165 8.48823 11.80531 0.004234 0.018302 -0.016194 6.68315 17.09614 13.83044 -0.000643 0.005945 -0.001888 0.54734 1.11144 21.24199 -0.013796 -0.013399 -0.029609 1.29354 8.37761 13.34273 -0.023287 -0.012942 -0.007322 6.34334 16.98973 12.30740 -0.000383 0.007336 0.006450 0.74750 2.56400 20.66181 -0.004754 0.029720 -0.038481 2.38353 8.18912 9.05620 0.010351 0.001414 0.016606 3.41217 7.17894 8.43563 -0.032274 0.010462 -0.009168 0.63253 24.34366 11.53908 -0.000901 0.000012 -0.041130 5.79698 14.28148 13.75708 -0.011199 -0.011013 -0.001865 0.28785 24.40151 13.05222 -0.013848 -0.002104 0.046933 6.17313 12.76467 13.93574 0.013506 0.028879 -0.039878 5.06447 19.15287 18.40907 -0.012214 0.032916 -0.010003 0.00977 21.53926 19.57090 -0.006555 0.005317 0.019014 4.76317 20.70965 18.49996 -0.007426 0.003196 0.008560 0.16879 19.95127 19.96901 0.043678 -0.001406 -0.025993 5.95496 19.94852 11.29466 -0.004033 -0.006668 -0.002952 1.80444 5.44190 14.11438 0.010884 0.016366 0.005737 5.86038 12.98608 20.38516 0.014246 0.024375 0.015753 0.53990 14.95333 17.76450 -0.024476 0.006232 0.009433 6.67665 21.24166 11.84940 0.008531 -0.008403 -0.002477 0.99374 4.15749 13.65428 0.016904 -0.000384 0.002630 6.35943 14.37796 21.06737 0.000229 0.014824 -0.040432 -0.27151 14.35330 16.53499 0.001072 -0.012016 -0.025340 1.58291 20.55336 16.49002 0.005604 0.008067 0.025205 6.10699 4.88103 8.90124 0.018144 0.000774 -0.000382 1.46265 18.27316 19.65946 -0.023372 0.025280 0.061497 4.79951 10.31685 18.36975 0.011031 0.019751 0.001829 0.32979 20.81161 17.37194 -0.012427 -0.018521 -0.006246 7.53796 4.58926 8.36395 0.004757 0.015167 -0.008646 0.33373 18.07492 20.67995 -0.009963 -0.003752 0.013368 6.27599 9.82278 18.44390 0.002969 0.013485 0.013394 6.61718 23.43944 13.61919 -0.027978 -0.021463 -0.007928 0.26083 2.21769 11.33805 -0.008514 0.041488 0.010774 -0.38349 11.95321 15.33959 -0.015140 -0.047439 0.006900 5.07502 23.54236 13.48611 -0.032540 0.016699 -0.006338 1.24782 1.23067 12.13933 0.003714 0.036729 0.010997 1.01537 12.59459 14.98714 -0.053311 0.011848 0.007356 0.01709 21.22118 11.80531 0.004234 0.018302 -0.016194 7.73771 4.36319 13.83044 -0.000643 0.005945 -0.001888 -0.50722 13.84439 21.24199 -0.013796 -0.013399 -0.029609 6.53142 14.58662 16.75280 0.014045 0.016238 -0.008196 0.23898 21.11056 13.34273 -0.023287 -0.012942 -0.007322 7.39790 4.25677 12.30740 -0.000383 0.007336 0.006450 -0.30706 15.29696 20.66181 -0.004754 0.029720 -0.038481 6.15331 13.07472 16.96666 0.002424 -0.020266 0.027930 1.32897 20.92207 9.05620 0.010351 0.001414 0.016606 5.02607 17.49331 16.77475 0.008270 0.009608 0.010216 2.35762 19.91189 8.43563 -0.032274 0.010462 -0.009168 3.60384 18.09157 17.11762 -0.008605 -0.003922 0.007222 6.85154 1.54852 13.75708 -0.011199 -0.011013 -0.001865 7.22769 0.03172 13.93574 0.013506 0.028879 -0.039878 6.11903 6.41991 18.40907 -0.012214 0.032916 -0.010003 1.06433 8.80631 19.57090 -0.006555 0.005317 0.019014 5.81773 7.97670 18.49996 -0.007426 0.003196 0.008560 1.22335 7.21832 19.96901 0.043678 -0.001406 -0.025993 1.59446 2.22037 17.76450 -0.024476 0.006232 0.009433 0.78305 1.62035 16.53499 0.001072 -0.012016 -0.025340 3.74495 23.04980 18.36975 0.011031 0.019751 0.001829 5.22143 22.55573 18.44390 0.002969 0.013485 0.013394 -1.43805 24.68616 15.33959 -0.015140 -0.047439 0.006900 -0.03919 25.32755 14.98714 -0.053311 0.011848 0.007356 7.58597 1.85366 16.75280 0.014045 0.016238 -0.008196 7.20787 0.34176 16.96666 0.002424 -0.020266 0.027930 6.08063 4.76035 16.77475 0.008270 0.009608 0.010216 4.65839 5.35862 17.11762 -0.008605 -0.003922 0.007222 8.89943 7.93916 9.17637 0.015253 -0.018431 0.010531 4.72356 9.91974 10.30905 0.002595 -0.008438 0.006156 5.79846 6.67766 14.09205 0.008323 -0.002251 -0.001396 1.91034 18.95178 11.28837 0.025622 0.004233 0.016755 5.74218 2.67038 18.86354 -0.007186 -0.012223 0.014462 7.84488 20.67212 9.17637 0.015253 -0.018431 0.010531 -0.84420 17.43626 16.66326 0.010221 0.010028 0.017155 3.66900 22.65269 10.30905 0.002595 -0.008438 0.006156 2.76085 15.69044 15.32650 -0.010952 -0.002982 -0.005410 4.74390 19.41062 14.09205 0.008323 -0.002251 -0.001396 2.96490 6.21883 11.28837 0.025622 0.004233 0.016755 4.68762 15.40333 18.86354 -0.007186 -0.012223 0.014462 1.75546 12.71402 18.99953 0.013226 -0.003623 0.004194 0.21036 4.70331 16.66326 0.010221 0.010028 0.017155 3.81541 2.95748 15.32650 -0.010952 -0.002982 -0.005410 2.81002 -0.01894 18.99953 0.013226 -0.003623 0.004194 1.60493 9.73399 10.31938 -0.001193 0.007347 -0.012061 7.69810 10.40071 11.15369 0.002598 -0.008255 -0.001157 3.07082 6.00218 15.59742 0.016282 -0.000181 -0.000081 4.70803 19.67211 9.68442 -0.008650 -0.004257 -0.011461 2.80085 3.59884 18.35269 -0.002436 -0.004501 -0.001653 0.55037 22.46694 10.31938 -0.001193 0.007347 -0.012061 5.95018 16.14702 15.47755 -0.008013 -0.006125 0.012318 6.64354 23.13366 11.15369 0.002598 -0.008255 -0.001157 -0.20658 14.94846 14.51859 -0.004703 -0.002361 0.021401 2.01626 18.73513 15.59742 0.016282 -0.000181 -0.000081 5.76259 6.93916 9.68442 -0.008650 -0.004257 -0.011461 1.74629 16.33180 18.35269 -0.002436 -0.004501 -0.001653 4.39960 11.75302 20.04815 0.007354 0.021841 -0.026488 7.00474 3.41407 15.47755 -0.008013 -0.006125 0.012318 0.84798 2.21551 14.51859 -0.004703 -0.002361 0.021401 3.34505 24.48597 20.04815 0.007354 0.021841 -0.026488 ----------------------------------------------------------------------------------- total drift: -0.037406 0.169392 -0.290833 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2722522991 eV energy without entropy= -1371.2722522991 energy(sigma->0) = -1371.27225230 d Force = 0.8521534E-02[ 0.562E-02, 0.114E-01] d Energy = 0.8934766E-02-0.413E-03 d Force =-0.2093795E+02[-0.209E+02,-0.209E+02] d Ewald =-0.2093794E+02-0.959E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008935 1 .order -0.008522 -0.011424 -0.005619 (g-gl).g = 0.345E-01 g.g = 0.472E-01 gl.gl = 0.593E-01 g(Force) = 0.472E-01 g(Stress)= 0.000E+00 ortho = 0.462E-02 gamma = 0.58134 trial = 0.22888 opt step = 0.36123 (harmonic = 0.45043) maximal distance =0.00920084 next E = -1371.273957 (d E = -0.01064) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.9370933E-04 (-0.7077005E-01) number of electron 1119.9999995 magnetization augmentation part 70.0764210 magnetization free energy = -0.135038037838E+04 energy without entropy= -0.135038037838E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1539633E-02 (-0.1786718E-02) number of electron 1119.9999995 magnetization augmentation part 70.0753408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0038 1.0038 free energy = -0.135038191801E+04 energy without entropy= -0.135038191801E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.8786678E-04 (-0.4661621E-04) number of electron 1119.9999995 magnetization augmentation part 70.0753408 magnetization free energy = -0.135038183014E+04 energy without entropy= -0.135038183014E+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 -43.3994 2 -42.7675 3 -43.3994 4 -42.7923 5 -42.9831 6 -42.9076 7 -42.8297 8 -42.7675 9 -42.6205 10 -42.7923 11 -42.9831 12 -42.9826 13 -42.9076 14 -42.8297 15 -42.6205 16 -42.9826 17 -98.1138 18 -98.8755 19 -98.7564 20 -98.0193 21 -98.1138 22 -98.6343 23 -98.8675 24 -98.8755 25 -98.7564 26 -98.0193 27 -98.8487 28 -98.6343 29 -98.8675 30 -98.6447 31 -98.8487 32 -98.6447 33 -77.7089 34 -77.9287 35 -77.9267 36 -77.2720 37 -78.8736 38 -77.7089 39 -78.1943 40 -78.5378 41 -78.3724 42 -78.4347 43 -77.5831 44 -78.3889 45 -78.4422 46 -77.3050 47 -78.5387 48 -78.0440 49 -77.8572 50 -77.9287 51 -78.3430 52 -78.4501 53 -77.9267 54 -78.3274 55 -78.6235 56 -78.4208 57 -78.3528 58 -77.7302 59 -77.2720 60 -77.9422 61 -78.1755 62 -78.8867 63 -78.7015 64 -78.8046 65 -78.7732 66 -78.6110 67 -78.4846 68 -77.9326 69 -78.8736 70 -79.1284 71 -79.3903 72 -78.6330 73 -78.7269 74 -78.9557 75 -77.9265 76 -78.1943 77 -78.5378 78 -78.2120 79 -78.3724 80 -78.4347 81 -77.5831 82 -78.3998 83 -78.3889 84 -78.4422 85 -77.3050 86 -78.4020 87 -78.5387 88 -78.0440 89 -77.8572 90 -78.5001 91 -78.3430 92 -78.4501 93 -78.3062 94 -78.3274 95 -78.6235 96 -78.3815 97 -78.4208 98 -78.3528 99 -77.7302 100 -78.3309 101 -77.9422 102 -78.1755 103 -77.9626 104 -78.8867 105 -78.8820 106 -78.4609 107 -78.5405 108 -78.7015 109 -78.8046 110 -78.7732 111 -78.6385 112 -78.6110 113 -78.4846 114 -77.9326 115 -78.8310 116 -79.1284 117 -79.3903 118 -79.3648 119 -78.6330 120 -78.7269 121 -78.9557 122 -78.6801 123 -77.9265 124 -78.6224 125 -78.2120 126 -78.3998 127 -78.4020 128 -78.5001 129 -78.3062 130 -78.3815 131 -78.3309 132 -77.9626 133 -78.8820 134 -78.4609 135 -78.5405 136 -78.6385 137 -78.8310 138 -79.3648 139 -78.6801 140 -78.6224 141 -42.6455 142 -42.1693 143 -42.0936 144 -42.5465 145 -42.0007 146 -42.1154 147 -41.3743 148 -41.7415 149 -42.1867 150 -42.8125 151 -41.9077 152 -41.9799 153 -41.6389 154 -42.3483 155 -41.8185 156 -41.2073 157 -42.6455 158 -42.6674 159 -42.7304 160 -42.1693 161 -42.4325 162 -42.8528 163 -41.7169 164 -42.1648 165 -43.0015 166 -42.1498 167 -42.1595 168 -41.7274 169 -41.5647 170 -41.9355 171 -42.0936 172 -42.6144 173 -42.5465 174 -42.4152 175 -41.5186 176 -42.6628 177 -42.1237 178 -40.8860 179 -42.0007 180 -42.1154 181 -41.3743 182 -41.7135 183 -41.7415 184 -42.1867 185 -42.8125 186 -42.1307 187 -41.9077 188 -41.9799 189 -41.6389 190 -41.9657 191 -42.3483 192 -41.8185 193 -41.2073 194 -42.2404 195 -42.6674 196 -42.7304 197 -42.9529 198 -42.4325 199 -42.8528 200 -42.8616 201 -41.7169 202 -42.1648 203 -43.0015 204 -42.1951 205 -42.1498 206 -42.1595 207 -41.7274 208 -42.0369 209 -41.5647 210 -42.1896 211 -41.9355 212 -42.1947 213 -42.6144 214 -42.4152 215 -41.5186 216 -42.6628 217 -42.1237 218 -40.8860 219 -41.7135 220 -42.1307 221 -41.9657 222 -42.2404 223 -42.9529 224 -42.8616 225 -42.1951 226 -42.0369 227 -42.1896 228 -42.1947 229 -39.3819 230 -38.5894 231 -38.8378 232 -38.6844 233 -38.7774 234 -39.3819 235 -39.0375 236 -38.5894 237 -38.7941 238 -38.8378 239 -38.6844 240 -38.7774 241 -38.8206 242 -39.0375 243 -38.7941 244 -38.8206 245 -96.6225 246 -96.3999 247 -97.0858 248 -96.8335 249 -96.6459 250 -96.6225 251 -97.4159 252 -96.3999 253 -96.9548 254 -97.0858 255 -96.8335 256 -96.6459 257 -96.1612 258 -97.4159 259 -96.9548 260 -96.1612 E-fermi : -3.4271 XC(G=0): -4.1976 alpha+bet : -3.4415 Fermi energy: -3.4271355866 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0828 2.00000 2 -32.0828 2.00000 3 -31.7547 2.00000 4 -31.7547 2.00000 5 -31.5666 2.00000 6 -31.5666 2.00000 7 -31.5495 2.00000 8 -31.5495 2.00000 9 -31.5285 2.00000 10 -31.5285 2.00000 11 -31.5044 2.00000 12 -31.5044 2.00000 13 -31.4105 2.00000 14 -31.4105 2.00000 15 -31.3137 2.00000 16 -31.3137 2.00000 17 -27.2942 2.00000 18 -27.2942 2.00000 19 -27.2878 2.00000 20 -27.2878 2.00000 21 -27.2143 2.00000 22 -27.2143 2.00000 23 -27.0919 2.00000 24 -27.0919 2.00000 25 -27.0599 2.00000 26 -27.0599 2.00000 27 -26.9709 2.00000 28 -26.9709 2.00000 29 -26.4424 2.00000 30 -26.4424 2.00000 31 -26.3700 2.00000 32 -26.3700 2.00000 33 -24.0484 2.00000 34 -24.0484 2.00000 35 -24.0046 2.00000 36 -24.0046 2.00000 37 -23.8794 2.00000 38 -23.8794 2.00000 39 -23.6409 2.00000 40 -23.6385 2.00000 41 -23.6152 2.00000 42 -23.6127 2.00000 43 -23.5492 2.00000 44 -23.5477 2.00000 45 -23.5281 2.00000 46 -23.5241 2.00000 47 -23.5158 2.00000 48 -23.5132 2.00000 49 -23.4619 2.00000 50 -23.4617 2.00000 51 -23.4297 2.00000 52 -23.4291 2.00000 53 -23.4070 2.00000 54 -23.4064 2.00000 55 -23.3915 2.00000 56 -23.3912 2.00000 57 -23.3724 2.00000 58 -23.3723 2.00000 59 -23.3139 2.00000 60 -23.3136 2.00000 61 -23.2892 2.00000 62 -23.2892 2.00000 63 -23.2504 2.00000 64 -23.2503 2.00000 65 -23.2391 2.00000 66 -23.2390 2.00000 67 -23.2249 2.00000 68 -23.2246 2.00000 69 -23.1871 2.00000 70 -23.1867 2.00000 71 -23.0915 2.00000 72 -23.0911 2.00000 73 -23.0859 2.00000 74 -23.0856 2.00000 75 -23.0663 2.00000 76 -23.0657 2.00000 77 -23.0423 2.00000 78 -23.0420 2.00000 79 -23.0104 2.00000 80 -23.0102 2.00000 81 -23.0074 2.00000 82 -23.0062 2.00000 83 -23.0047 2.00000 84 -23.0036 2.00000 85 -22.9781 2.00000 86 -22.9781 2.00000 87 -22.9558 2.00000 88 -22.9556 2.00000 89 -22.9485 2.00000 90 -22.9482 2.00000 91 -22.8987 2.00000 92 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1.07172 8.48888 11.80499 0.004821 0.018470 -0.015809 6.68333 17.09637 13.83057 0.000550 0.010429 -0.009470 0.54642 1.11154 21.24117 -0.017092 -0.024990 -0.022413 1.29366 8.37760 13.34243 -0.022963 -0.012457 -0.008244 6.34390 16.98945 12.30723 0.003320 0.014157 0.013051 0.74750 2.56307 20.66232 -0.001257 0.035687 -0.044033 2.38211 8.18960 9.05749 0.014114 0.016388 0.019596 3.40931 7.17830 8.43415 -0.057321 0.017309 0.000859 0.63195 24.34334 11.53976 -0.000452 -0.005415 -0.052331 5.79697 14.28161 13.75558 -0.008509 0.004053 0.005406 0.28772 24.40153 13.05248 -0.015061 -0.002331 0.050739 6.17223 12.76470 13.93700 0.001227 0.045540 -0.055473 5.06425 19.15286 18.40995 -0.013491 0.031416 -0.010985 0.00990 21.53894 19.57048 0.001008 0.016652 0.018568 4.76317 20.70996 18.49904 0.000005 -0.005799 0.014137 0.16848 19.95153 19.96905 0.051088 -0.011017 -0.022277 5.95511 19.94851 11.29413 -0.004741 -0.007741 -0.003089 1.80462 5.44272 14.11458 0.013768 0.015767 0.008544 5.86089 12.98674 20.38613 0.046059 0.051510 0.012512 0.54015 14.95342 17.76449 -0.028872 0.000312 0.007132 6.67657 21.24155 11.84933 0.009256 -0.005350 -0.003021 0.99440 4.15826 13.65391 0.016913 -0.006722 0.005663 6.35938 14.38133 21.06488 0.004492 0.013379 -0.042866 -0.27128 14.35339 16.53464 0.001929 -0.012729 -0.020204 1.58261 20.55314 16.49011 0.013077 -0.000457 0.018830 6.10747 4.88062 8.90016 0.021060 -0.001971 -0.001772 1.46206 18.27307 19.65984 -0.019091 0.019140 0.054753 4.79953 10.31734 18.36943 0.007862 0.021532 0.002814 0.33022 20.81206 17.37256 -0.005987 -0.015089 -0.009030 7.53871 4.58843 8.36329 0.004774 0.015346 -0.008149 0.33380 18.07449 20.68075 -0.018375 -0.010702 0.014928 6.27581 9.82333 18.44398 0.002358 0.013120 0.011502 6.61549 23.44143 13.61725 -0.009853 -0.027935 -0.019044 0.25973 2.21753 11.33613 -0.013884 0.043044 0.016277 -0.38448 11.95055 15.34275 -0.000160 -0.049731 -0.000025 5.07328 23.54308 13.48642 -0.027995 0.016291 -0.002692 1.24525 1.23058 12.13918 0.006804 0.022709 0.042256 1.01263 12.59548 14.98807 -0.051399 0.019064 0.007577 0.01717 21.22184 11.80499 0.004821 0.018470 -0.015809 7.73789 4.36341 13.83057 0.000550 0.010429 -0.009470 -0.50814 13.84449 21.24117 -0.017092 -0.024990 -0.022413 6.53211 14.58722 16.75220 0.014674 0.003138 0.002182 0.23910 21.11056 13.34243 -0.022963 -0.012457 -0.008244 7.39845 4.25650 12.30723 0.003320 0.014157 0.013051 -0.30705 15.29603 20.66232 -0.001257 0.035687 -0.044033 6.15338 13.07522 16.96621 -0.000245 -0.025538 0.025648 1.32755 20.92256 9.05749 0.014114 0.016388 0.019596 5.02635 17.49392 16.77584 0.005706 0.010493 0.012762 2.35475 19.91126 8.43415 -0.057321 0.017309 0.000859 3.60372 18.09148 17.11820 -0.013604 -0.002575 0.005290 6.85153 1.54866 13.75558 -0.008509 0.004053 0.005406 7.22679 0.03175 13.93700 0.001227 0.045540 -0.055473 6.11881 6.41990 18.40995 -0.013491 0.031416 -0.010985 1.06446 8.80599 19.57048 0.001008 0.016652 0.018568 5.81773 7.97700 18.49904 0.000005 -0.005799 0.014137 1.22304 7.21857 19.96905 0.051088 -0.011017 -0.022277 1.59471 2.22046 17.76449 -0.028872 0.000312 0.007132 0.78328 1.62043 16.53464 0.001929 -0.012729 -0.020204 3.74497 23.05030 18.36943 0.007862 0.021532 0.002814 5.22125 22.55628 18.44398 0.002358 0.013120 0.011502 -1.43904 24.68350 15.34275 -0.000160 -0.049731 -0.000025 -0.04193 25.32843 14.98807 -0.051399 0.019064 0.007577 7.58667 1.85426 16.75220 0.014674 0.003138 0.002182 7.20794 0.34227 16.96621 -0.000245 -0.025538 0.025648 6.08091 4.76096 16.77584 0.005706 0.010493 0.012762 4.65828 5.35853 17.11820 -0.013604 -0.002575 0.005290 8.90066 7.93838 9.17673 0.014685 -0.017662 0.008587 4.72413 9.91934 10.30927 0.004113 -0.009896 0.006887 5.79891 6.67781 14.09217 0.006865 -0.003143 -0.002661 1.91074 18.95133 11.28882 0.027088 0.005343 0.015861 5.74215 2.66921 18.86305 -0.006401 -0.009067 0.012875 7.84610 20.67133 9.17673 0.014685 -0.017662 0.008587 -0.84400 17.43646 16.66371 0.010060 0.008793 0.017401 3.66957 22.65229 10.30927 0.004113 -0.009896 0.006887 2.76159 15.69060 15.32721 -0.010503 -0.003716 -0.005269 4.74435 19.41077 14.09217 0.006865 -0.003143 -0.002661 2.96530 6.21837 11.28882 0.027088 0.005343 0.015861 4.68759 15.40216 18.86305 -0.006401 -0.009067 0.012875 1.75561 12.71419 18.99986 0.013887 -0.002505 0.004570 0.21056 4.70350 16.66371 0.010060 0.008793 0.017401 3.81615 2.95765 15.32721 -0.010503 -0.003716 -0.005269 2.81017 -0.01876 18.99986 0.013887 -0.002505 0.004570 1.60555 9.73497 10.31957 -0.001405 0.008499 -0.011297 7.69892 10.40075 11.15421 0.002918 -0.008409 -0.000581 3.07118 6.00211 15.59811 0.015981 -0.000370 -0.000018 4.70807 19.67162 9.68402 -0.009212 -0.004621 -0.011721 2.80061 3.59866 18.35347 -0.002384 -0.005650 -0.001069 0.55099 22.46793 10.31957 -0.001405 0.008499 -0.011297 5.95058 16.14760 15.47800 -0.006955 -0.004473 0.012878 6.64436 23.13371 11.15421 0.002918 -0.008409 -0.000581 -0.20546 14.94913 14.51810 -0.004162 -0.002170 0.022353 2.01663 18.73507 15.59811 0.015981 -0.000370 -0.000018 5.76263 6.93867 9.68402 -0.009212 -0.004621 -0.011721 1.74605 16.33162 18.35347 -0.002384 -0.005650 -0.001069 4.40055 11.75454 20.04796 0.010647 0.026498 -0.025136 7.00513 3.41465 15.47800 -0.006955 -0.004473 0.012878 0.84910 2.21617 14.51810 -0.004162 -0.002170 0.022353 3.34599 24.48750 20.04796 0.010647 0.026498 -0.025136 ----------------------------------------------------------------------------------- total drift: -0.036672 0.205766 -0.319995 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2752468048 eV energy without entropy= -1371.2752468048 energy(sigma->0) = -1371.27524680 d Force = 0.2641767E-02[ 0.203E-02, 0.325E-02] d Energy = 0.2994506E-02-0.353E-03 d Force =-0.1209628E+02[-0.121E+02,-0.121E+02] d Ewald =-0.1209628E+02-0.301E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7585548E-02 (-0.2791324E+00) number of electron 1119.9999980 magnetization augmentation part 70.0826037 magnetization free energy = -0.135037433246E+04 energy without entropy= -0.135037433246E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5705178E-02 (-0.6710720E-02) number of electron 1119.9999980 magnetization augmentation part 70.0807421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0157 1.0157 free energy = -0.135038003764E+04 energy without entropy= -0.135038003764E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3640872E-03 (-0.1858156E-03) number of electron 1119.9999980 magnetization augmentation part 70.0811709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 1.0547 1.8229 free energy = -0.135037967355E+04 energy without entropy= -0.135037967355E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.7609298E-04 (-0.1109880E-03) number of electron 1119.9999980 magnetization augmentation part 70.0819101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 2.2020 0.9800 0.9800 free energy = -0.135037959746E+04 energy without entropy= -0.135037959746E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8157498E-05 (-0.1802105E-04) number of electron 1119.9999980 magnetization augmentation part 70.0819101 magnetization free energy = -0.135037960562E+04 energy without entropy= -0.135037960562E+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 -43.4036 2 -42.7726 3 -43.4036 4 -42.7989 5 -42.9791 6 -42.9153 7 -42.8378 8 -42.7726 9 -42.6115 10 -42.7989 11 -42.9791 12 -42.9839 13 -42.9153 14 -42.8378 15 -42.6115 16 -42.9839 17 -98.1204 18 -98.8798 19 -98.7570 20 -98.0133 21 -98.1204 22 -98.6310 23 -98.8664 24 -98.8798 25 -98.7570 26 -98.0133 27 -98.8514 28 -98.6310 29 -98.8664 30 -98.6436 31 -98.8514 32 -98.6436 33 -77.6972 34 -77.9365 35 -77.9167 36 -77.3017 37 -78.8779 38 -77.6972 39 -78.1885 40 -78.5437 41 -78.3789 42 -78.4426 43 -77.5836 44 -78.3911 45 -78.4481 46 -77.3002 47 -78.5445 48 -78.0323 49 -77.8587 50 -77.9365 51 -78.3517 52 -78.4634 53 -77.9167 54 -78.3295 55 -78.6237 56 -78.4240 57 -78.3583 58 -77.7193 59 -77.3017 60 -77.9373 61 -78.1589 62 -78.8886 63 -78.7028 64 -78.8085 65 -78.7564 66 -78.6156 67 -78.4821 68 -77.9324 69 -78.8779 70 -79.1274 71 -79.3945 72 -78.6377 73 -78.7278 74 -78.9558 75 -77.9303 76 -78.1885 77 -78.5437 78 -78.2218 79 -78.3789 80 -78.4426 81 -77.5836 82 -78.3973 83 -78.3911 84 -78.4481 85 -77.3002 86 -78.4125 87 -78.5445 88 -78.0323 89 -77.8587 90 -78.5085 91 -78.3517 92 -78.4634 93 -78.3107 94 -78.3295 95 -78.6237 96 -78.3778 97 -78.4240 98 -78.3583 99 -77.7193 100 -78.3269 101 -77.9373 102 -78.1589 103 -77.9513 104 -78.8886 105 -78.8844 106 -78.4631 107 -78.5497 108 -78.7028 109 -78.8085 110 -78.7564 111 -78.6357 112 -78.6156 113 -78.4821 114 -77.9324 115 -78.8351 116 -79.1274 117 -79.3945 118 -79.3631 119 -78.6377 120 -78.7278 121 -78.9558 122 -78.6735 123 -77.9303 124 -78.6211 125 -78.2218 126 -78.3973 127 -78.4125 128 -78.5085 129 -78.3107 130 -78.3778 131 -78.3269 132 -77.9513 133 -78.8844 134 -78.4631 135 -78.5497 136 -78.6357 137 -78.8351 138 -79.3631 139 -78.6735 140 -78.6211 141 -42.6541 142 -42.1938 143 -42.0992 144 -42.5498 145 -42.0009 146 -42.1201 147 -41.3389 148 -41.7435 149 -42.1939 150 -42.7927 151 -41.9157 152 -41.9778 153 -41.6439 154 -42.3517 155 -41.8131 156 -41.2132 157 -42.6541 158 -42.6738 159 -42.7329 160 -42.1938 161 -42.4279 162 -42.8740 163 -41.7198 164 -42.1599 165 -43.0047 166 -42.1545 167 -42.1574 168 -41.7372 169 -41.5743 170 -41.9339 171 -42.0992 172 -42.6274 173 -42.5498 174 -42.4034 175 -41.5205 176 -42.6780 177 -42.1185 178 -40.9007 179 -42.0009 180 -42.1201 181 -41.3389 182 -41.7052 183 -41.7435 184 -42.1939 185 -42.7927 186 -42.1267 187 -41.9157 188 -41.9778 189 -41.6439 190 -41.9736 191 -42.3517 192 -41.8131 193 -41.2132 194 -42.2427 195 -42.6738 196 -42.7329 197 -42.9348 198 -42.4279 199 -42.8740 200 -42.8680 201 -41.7198 202 -42.1599 203 -43.0047 204 -42.1793 205 -42.1545 206 -42.1574 207 -41.7372 208 -42.0345 209 -41.5743 210 -42.1891 211 -41.9339 212 -42.1966 213 -42.6274 214 -42.4034 215 -41.5205 216 -42.6780 217 -42.1185 218 -40.9007 219 -41.7052 220 -42.1267 221 -41.9736 222 -42.2427 223 -42.9348 224 -42.8680 225 -42.1793 226 -42.0345 227 -42.1891 228 -42.1966 229 -39.3813 230 -38.5961 231 -38.8356 232 -38.6859 233 -38.7758 234 -39.3813 235 -39.0364 236 -38.5961 237 -38.7917 238 -38.8356 239 -38.6859 240 -38.7758 241 -38.8225 242 -39.0364 243 -38.7917 244 -38.8225 245 -96.6243 246 -96.4008 247 -97.0849 248 -96.8327 249 -96.6446 250 -96.6243 251 -97.4152 252 -96.4008 253 -96.9545 254 -97.0849 255 -96.8327 256 -96.6446 257 -96.1680 258 -97.4152 259 -96.9545 260 -96.1680 E-fermi : -3.4283 XC(G=0): -4.1982 alpha+bet : -3.4415 Fermi energy: -3.4283404757 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0822 2.00000 2 -32.0822 2.00000 3 -31.7537 2.00000 4 -31.7537 2.00000 5 -31.5643 2.00000 6 -31.5643 2.00000 7 -31.5513 2.00000 8 -31.5513 2.00000 9 -31.5262 2.00000 10 -31.5262 2.00000 11 -31.5028 2.00000 12 -31.5028 2.00000 13 -31.4121 2.00000 14 -31.4121 2.00000 15 -31.3202 2.00000 16 -31.3202 2.00000 17 -27.2992 2.00000 18 -27.2992 2.00000 19 -27.2943 2.00000 20 -27.2943 2.00000 21 -27.2190 2.00000 22 -27.2190 2.00000 23 -27.0964 2.00000 24 -27.0964 2.00000 25 -27.0650 2.00000 26 -27.0650 2.00000 27 -26.9805 2.00000 28 -26.9805 2.00000 29 -26.4390 2.00000 30 -26.4390 2.00000 31 -26.3764 2.00000 32 -26.3764 2.00000 33 -24.0456 2.00000 34 -24.0455 2.00000 35 -24.0136 2.00000 36 -24.0136 2.00000 37 -23.8813 2.00000 38 -23.8813 2.00000 39 -23.6457 2.00000 40 -23.6434 2.00000 41 -23.6192 2.00000 42 -23.6169 2.00000 43 -23.5538 2.00000 44 -23.5525 2.00000 45 -23.5316 2.00000 46 -23.5274 2.00000 47 -23.5211 2.00000 48 -23.5180 2.00000 49 -23.4666 2.00000 50 -23.4665 2.00000 51 -23.4249 2.00000 52 -23.4239 2.00000 53 -23.4109 2.00000 54 -23.4101 2.00000 55 -23.3948 2.00000 56 -23.3943 2.00000 57 -23.3738 2.00000 58 -23.3738 2.00000 59 -23.3172 2.00000 60 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16.96533 -0.004649 -0.033708 0.021521 6.08146 4.76218 16.77802 0.000464 0.013009 0.017081 4.65804 5.35834 17.11935 -0.026345 0.001339 -0.000124 8.90310 7.93681 9.17746 0.013116 -0.017793 0.005861 4.72528 9.91853 10.30970 0.008148 -0.015121 0.007159 5.79981 6.67811 14.09240 0.000806 -0.002328 -0.002385 1.91156 18.95042 11.28971 0.030005 0.006883 0.014634 5.74208 2.66687 18.86207 -0.003972 -0.009567 0.011171 7.84854 20.66977 9.17746 0.013116 -0.017793 0.005861 -0.84359 17.43685 16.66461 0.011724 0.007386 0.019316 3.67072 22.65149 10.30970 0.008148 -0.015121 0.007159 2.76306 15.69094 15.32864 -0.011964 -0.003855 -0.005822 4.74525 19.41107 14.09240 0.000806 -0.002328 -0.002385 2.96612 6.21747 11.28971 0.030005 0.006883 0.014634 4.68752 15.39983 18.86207 -0.003972 -0.009567 0.011171 1.75590 12.71453 19.00053 0.014581 0.001193 0.004021 0.21097 4.70390 16.66461 0.011724 0.007386 0.019316 3.81762 2.95799 15.32864 -0.011964 -0.003855 -0.005822 2.81046 -0.01842 19.00053 0.014581 0.001193 0.004021 1.60679 9.73694 10.31997 -0.003015 0.010709 -0.010063 7.70055 10.40083 11.15525 0.002275 -0.007899 -0.000963 3.07192 6.00199 15.59950 0.014386 0.000230 -0.000525 4.70814 19.67063 9.68320 -0.010459 -0.004399 -0.012666 2.80011 3.59830 18.35502 -0.002581 -0.007051 -0.001238 0.55224 22.46989 10.31997 -0.003015 0.010709 -0.010063 5.95136 16.14876 15.47889 -0.005349 -0.001555 0.012318 6.64599 23.13379 11.15525 0.002275 -0.007899 -0.000963 -0.20320 14.95045 14.51713 -0.004446 -0.001350 0.024373 2.01736 18.73494 15.59950 0.014386 0.000230 -0.000525 5.76270 6.93768 9.68320 -0.010459 -0.004399 -0.012666 1.74555 16.33126 18.35502 -0.002581 -0.007051 -0.001238 4.40244 11.75759 20.04760 0.015304 0.033598 -0.022758 7.00592 3.41580 15.47889 -0.005349 -0.001555 0.012318 0.85136 2.21750 14.51713 -0.004446 -0.001350 0.024373 3.34788 24.49054 20.04760 0.015304 0.033598 -0.022758 ----------------------------------------------------------------------------------- total drift: -0.014188 0.064046 -0.339737 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2758743817 eV energy without entropy= -1371.2758743817 energy(sigma->0) = -1371.27587438 d Force = 0.6522869E-03[-0.276E-02, 0.407E-02] d Energy = 0.6275769E-03 0.247E-04 d Force =-0.2417038E+02[-0.242E+02,-0.242E+02] d Ewald =-0.2417036E+02-0.179E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.8644293E-03 (-0.4603890E-01) number of electron 1119.9999986 magnetization augmentation part 70.0788995 magnetization free energy = -0.135038046189E+04 energy without entropy= -0.135038046189E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.9686499E-03 (-0.1111310E-02) number of electron 1119.9999986 magnetization augmentation part 70.0797147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9835 0.9835 free energy = -0.135038143054E+04 energy without entropy= -0.135038143054E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.5053982E-04 (-0.2988218E-04) number of electron 1119.9999986 magnetization augmentation part 70.0797147 magnetization free energy = -0.135038138000E+04 energy without entropy= -0.135038138000E+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 -43.4037 2 -42.7723 3 -43.4037 4 -42.7983 5 -42.9801 6 -42.9151 7 -42.8368 8 -42.7723 9 -42.6118 10 -42.7983 11 -42.9801 12 -42.9840 13 -42.9151 14 -42.8368 15 -42.6118 16 -42.9840 17 -98.1196 18 -98.8795 19 -98.7573 20 -98.0138 21 -98.1196 22 -98.6320 23 -98.8670 24 -98.8795 25 -98.7573 26 -98.0138 27 -98.8514 28 -98.6320 29 -98.8670 30 -98.6440 31 -98.8514 32 -98.6440 33 -77.7043 34 -77.9343 35 -77.9219 36 -77.2909 37 -78.8773 38 -77.7043 39 -78.1917 40 -78.5430 41 -78.3776 42 -78.4380 43 -77.5818 44 -78.3915 45 -78.4462 46 -77.3006 47 -78.5437 48 -78.0388 49 -77.8583 50 -77.9343 51 -78.3483 52 -78.4573 53 -77.9219 54 -78.3296 55 -78.6242 56 -78.4241 57 -78.3572 58 -77.7222 59 -77.2909 60 -77.9395 61 -78.1662 62 -78.8886 63 -78.7031 64 -78.8079 65 -78.7592 66 -78.6152 67 -78.4824 68 -77.9338 69 -78.8773 70 -79.1287 71 -79.3938 72 -78.6373 73 -78.7276 74 -78.9531 75 -77.9311 76 -78.1917 77 -78.5430 78 -78.2180 79 -78.3776 80 -78.4380 81 -77.5818 82 -78.3983 83 -78.3915 84 -78.4462 85 -77.3006 86 -78.4087 87 -78.5437 88 -78.0388 89 -77.8583 90 -78.5076 91 -78.3483 92 -78.4573 93 -78.3097 94 -78.3296 95 -78.6242 96 -78.3795 97 -78.4241 98 -78.3572 99 -77.7222 100 -78.3297 101 -77.9395 102 -78.1662 103 -77.9558 104 -78.8886 105 -78.8843 106 -78.4632 107 -78.5485 108 -78.7031 109 -78.8079 110 -78.7592 111 -78.6356 112 -78.6152 113 -78.4824 114 -77.9338 115 -78.8348 116 -79.1287 117 -79.3938 118 -79.3640 119 -78.6373 120 -78.7276 121 -78.9531 122 -78.6746 123 -77.9311 124 -78.6215 125 -78.2180 126 -78.3983 127 -78.4087 128 -78.5076 129 -78.3097 130 -78.3795 131 -78.3297 132 -77.9558 133 -78.8843 134 -78.4632 135 -78.5485 136 -78.6356 137 -78.8348 138 -79.3640 139 -78.6746 140 -78.6215 141 -42.6507 142 -42.1837 143 -42.0970 144 -42.5486 145 -42.0013 146 -42.1188 147 -41.3526 148 -41.7431 149 -42.1927 150 -42.7946 151 -41.9134 152 -41.9795 153 -41.6424 154 -42.3535 155 -41.8139 156 -41.2095 157 -42.6507 158 -42.6714 159 -42.7315 160 -42.1837 161 -42.4290 162 -42.8653 163 -41.7199 164 -42.1627 165 -43.0008 166 -42.1548 167 -42.1597 168 -41.7322 169 -41.5709 170 -41.9425 171 -42.0970 172 -42.6234 173 -42.5486 174 -42.4102 175 -41.5208 176 -42.6749 177 -42.1219 178 -40.8969 179 -42.0013 180 -42.1188 181 -41.3526 182 -41.7074 183 -41.7431 184 -42.1927 185 -42.7946 186 -42.1276 187 -41.9134 188 -41.9795 189 -41.6424 190 -41.9720 191 -42.3535 192 -41.8139 193 -41.2095 194 -42.2438 195 -42.6714 196 -42.7315 197 -42.9407 198 -42.4290 199 -42.8653 200 -42.8663 201 -41.7199 202 -42.1627 203 -43.0008 204 -42.1834 205 -42.1548 206 -42.1597 207 -41.7322 208 -42.0335 209 -41.5709 210 -42.1904 211 -41.9425 212 -42.1952 213 -42.6234 214 -42.4102 215 -41.5208 216 -42.6749 217 -42.1219 218 -40.8969 219 -41.7074 220 -42.1276 221 -41.9720 222 -42.2438 223 -42.9407 224 -42.8663 225 -42.1834 226 -42.0335 227 -42.1904 228 -42.1952 229 -39.3820 230 -38.5960 231 -38.8357 232 -38.6862 233 -38.7750 234 -39.3820 235 -39.0364 236 -38.5960 237 -38.7917 238 -38.8357 239 -38.6862 240 -38.7750 241 -38.8223 242 -39.0364 243 -38.7917 244 -38.8223 245 -96.6243 246 -96.4012 247 -97.0852 248 -96.8341 249 -96.6441 250 -96.6243 251 -97.4152 252 -96.4012 253 -96.9549 254 -97.0852 255 -96.8341 256 -96.6441 257 -96.1662 258 -97.4152 259 -96.9549 260 -96.1662 E-fermi : -3.4286 XC(G=0): -4.1993 alpha+bet : -3.4415 Fermi energy: -3.4285839423 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0829 2.00000 2 -32.0829 2.00000 3 -31.7536 2.00000 4 -31.7536 2.00000 5 -31.5644 2.00000 6 -31.5644 2.00000 7 -31.5511 2.00000 8 -31.5511 2.00000 9 -31.5261 2.00000 10 -31.5261 2.00000 11 -31.5020 2.00000 12 -31.5020 2.00000 13 -31.4123 2.00000 14 -31.4123 2.00000 15 -31.3202 2.00000 16 -31.3202 2.00000 17 -27.2986 2.00000 18 -27.2986 2.00000 19 -27.2919 2.00000 20 -27.2919 2.00000 21 -27.2184 2.00000 22 -27.2184 2.00000 23 -27.0951 2.00000 24 -27.0951 2.00000 25 -27.0630 2.00000 26 -27.0630 2.00000 27 -26.9767 2.00000 28 -26.9767 2.00000 29 -26.4421 2.00000 30 -26.4421 2.00000 31 -26.3722 2.00000 32 -26.3722 2.00000 33 -24.0467 2.00000 34 -24.0467 2.00000 35 -24.0107 2.00000 36 -24.0107 2.00000 37 -23.8810 2.00000 38 -23.8809 2.00000 39 -23.6419 2.00000 40 -23.6392 2.00000 41 -23.6188 2.00000 42 -23.6161 2.00000 43 -23.5526 2.00000 44 -23.5512 2.00000 45 -23.5310 2.00000 46 -23.5269 2.00000 47 -23.5195 2.00000 48 -23.5167 2.00000 49 -23.4657 2.00000 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0.010057 -0.001367 -0.003577 -0.05936 16.89214 13.65347 0.017078 -0.014326 0.009614 7.41388 1.65239 21.06192 0.009440 0.015471 -0.045030 2.63680 7.81993 16.49022 0.022672 -0.011253 0.010900 5.05348 17.61309 8.89888 0.025097 -0.004561 -0.004093 2.51591 5.54001 19.66029 -0.015079 0.012286 0.047447 1.38529 8.07965 17.37329 0.002331 -0.010291 -0.012572 6.48504 17.32039 8.36251 0.005386 0.016181 -0.008729 1.38844 5.34103 20.68170 -0.029543 -0.019818 0.018014 8.69991 0.30253 10.49289 -0.001104 -0.017878 0.016905 7.66803 10.71085 13.61494 0.009275 -0.032491 -0.032874 -0.79614 14.95031 11.33383 -0.022490 0.046293 0.021111 7.15637 0.27406 10.81513 -0.032434 -0.022801 0.019476 6.12577 10.81099 13.48680 -0.023211 0.016864 0.002076 0.18762 13.96344 12.13900 0.008813 0.004857 0.080688 1.07181 8.48967 11.80460 0.005620 0.019291 -0.015287 6.68355 17.09664 13.83072 0.001478 0.016859 -0.018736 0.54533 1.11165 21.24019 -0.023760 -0.039122 -0.012058 1.29380 8.37760 13.34207 -0.022828 -0.012058 -0.010645 6.34456 16.98913 12.30703 0.008037 0.023608 0.021635 0.74751 2.56197 20.66293 0.002486 0.043238 -0.050531 2.38043 8.19018 9.05903 0.017349 0.039856 0.025456 3.40589 7.17755 8.43239 -0.091800 0.027413 0.013634 0.63127 24.34295 11.54058 -0.000738 -0.011392 -0.065658 5.79696 14.28178 13.75381 -0.005339 0.023719 0.013496 0.28756 24.40155 13.05280 -0.016813 -0.001793 0.055186 6.17117 12.76473 13.93850 -0.013802 0.066243 -0.074037 5.06399 19.15285 18.41099 -0.015572 0.029328 -0.012244 0.01005 21.53856 19.56997 0.010743 0.031883 0.017743 4.76317 20.71033 18.49795 0.009299 -0.016933 0.020925 0.16811 19.95183 19.96908 0.060770 -0.024076 -0.017034 5.95530 19.94850 11.29350 -0.005442 -0.008639 -0.003045 1.80485 5.44369 14.11481 0.018729 0.016427 0.013122 5.86150 12.98753 20.38728 0.088710 0.089096 0.010825 0.54045 14.95353 17.76449 -0.034504 -0.006466 0.004467 6.67648 21.24143 11.84925 0.010057 -0.001367 -0.003577 0.99520 4.15918 13.65347 0.017078 -0.014326 0.009614 6.35933 14.38534 21.06192 0.009440 0.015471 -0.045030 -0.27100 14.35349 16.53423 0.002935 -0.013287 -0.012494 1.58224 20.55288 16.49022 0.022672 -0.011253 0.010900 6.10804 4.88014 8.89888 0.025097 -0.004561 -0.004093 1.46136 18.27297 19.66029 -0.015079 0.012286 0.047447 4.79955 10.31793 18.36904 0.004225 0.024916 0.003641 0.33073 20.81261 17.37329 0.002331 -0.010291 -0.012572 7.53960 4.58744 8.36251 0.005386 0.016181 -0.008729 0.33388 18.07399 20.68170 -0.029543 -0.019818 0.018014 6.27560 9.82398 18.44408 -0.000201 0.013517 0.008303 6.61347 23.44381 13.61494 0.009275 -0.032491 -0.032874 0.25842 2.21735 11.33383 -0.022490 0.046293 0.021111 -0.38567 11.94738 15.34651 0.018293 -0.053308 -0.006793 5.07121 23.54395 13.48680 -0.023211 0.016864 0.002076 1.24218 1.23049 12.13900 0.008813 0.004857 0.080688 1.00935 12.59654 14.98917 -0.051699 0.027116 0.008807 0.01725 21.22262 11.80460 0.005620 0.019291 -0.015287 7.73811 4.36368 13.83072 0.001478 0.016859 -0.018736 -0.50923 13.84460 21.24019 -0.023760 -0.039122 -0.012058 6.53294 14.58793 16.75148 0.016266 -0.012654 0.015330 0.23924 21.11056 13.34207 -0.022828 -0.012058 -0.010645 7.39912 4.25618 12.30703 0.008037 0.023608 0.021635 -0.30705 15.29492 20.66293 0.002486 0.043238 -0.050531 6.15347 13.07582 16.96568 -0.002466 -0.029742 0.023357 1.32587 20.92314 9.05903 0.017349 0.039856 0.025456 5.02668 17.49464 16.77714 0.002487 0.011982 0.015774 2.35134 19.91050 8.43239 -0.091800 0.027413 0.013634 3.60358 18.09137 17.11888 -0.021726 -0.000180 0.002478 6.85152 1.54882 13.75381 -0.005339 0.023719 0.013496 7.22573 0.03178 13.93850 -0.013802 0.066243 -0.074037 6.11854 6.41989 18.41099 -0.015572 0.029328 -0.012244 1.06461 8.80561 19.56997 0.010743 0.031883 0.017743 5.81773 7.97737 18.49795 0.009299 -0.016933 0.020925 1.22267 7.21888 19.96908 0.060770 -0.024076 -0.017034 1.59501 2.22057 17.76449 -0.034504 -0.006466 0.004467 0.78356 1.62053 16.53423 0.002935 -0.013287 -0.012494 3.74500 23.05089 18.36904 0.004225 0.024916 0.003641 5.22104 22.55694 18.44408 -0.000201 0.013517 0.008303 -1.44022 24.68034 15.34651 0.018293 -0.053308 -0.006793 -0.04520 25.32949 14.98917 -0.051699 0.027116 0.008807 7.58749 1.85498 16.75148 0.016266 -0.012654 0.015330 7.20803 0.34287 16.96568 -0.002466 -0.029742 0.023357 6.08124 4.76168 16.77714 0.002487 0.011982 0.015774 4.65814 5.35842 17.11888 -0.021726 -0.000180 0.002478 8.90211 7.93745 9.17717 0.014302 -0.017533 0.007571 4.72481 9.91886 10.30952 0.007143 -0.013326 0.006962 5.79944 6.67799 14.09231 0.002643 -0.002473 -0.002006 1.91123 18.95079 11.28935 0.029129 0.005195 0.016482 5.74211 2.66782 18.86247 -0.004989 -0.011651 0.010779 7.84755 20.67040 9.17717 0.014302 -0.017533 0.007571 -0.84375 17.43669 16.66424 0.011196 0.007852 0.019160 3.67026 22.65181 10.30952 0.007143 -0.013326 0.006962 2.76247 15.69080 15.32806 -0.009236 -0.002635 -0.004188 4.74489 19.41095 14.09231 0.002643 -0.002473 -0.002006 2.96579 6.21783 11.28935 0.029129 0.005195 0.016482 4.68755 15.40077 18.86247 -0.004989 -0.011651 0.010779 1.75578 12.71440 19.00026 0.014126 0.000494 0.004335 0.21080 4.70374 16.66424 0.011196 0.007852 0.019160 3.81703 2.95785 15.32806 -0.009236 -0.002635 -0.004188 2.81034 -0.01856 19.00026 0.014126 0.000494 0.004335 1.60629 9.73614 10.31981 -0.001316 0.011046 -0.010328 7.69989 10.40080 11.15483 0.002940 -0.007979 -0.000431 3.07162 6.00204 15.59894 0.014647 0.000592 0.001139 4.70811 19.67103 9.68353 -0.010462 -0.004491 -0.012978 2.80031 3.59845 18.35439 -0.003156 -0.006188 0.000035 0.55173 22.46910 10.31981 -0.001316 0.011046 -0.010328 5.95104 16.14829 15.47853 -0.005140 -0.001436 0.012771 6.64533 23.13375 11.15483 0.002940 -0.007979 -0.000431 -0.20411 14.94992 14.51752 -0.003027 -0.000414 0.022302 2.01706 18.73499 15.59894 0.014647 0.000592 0.001139 5.76267 6.93808 9.68353 -0.010462 -0.004491 -0.012978 1.74575 16.33140 18.35439 -0.003156 -0.006188 0.000035 4.40167 11.75635 20.04774 0.013511 0.030977 -0.024068 7.00560 3.41533 15.47853 -0.005140 -0.001436 0.012771 0.85044 2.21696 14.51752 -0.003027 -0.000414 0.022302 3.34711 24.48931 20.04774 0.013511 0.030977 -0.024068 ----------------------------------------------------------------------------------- total drift: -0.002633 0.085226 -0.377941 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2764979093 eV energy without entropy= -1371.2764979093 energy(sigma->0) = -1371.27649791 d Force = 0.5584226E-03[-0.158E-05, 0.112E-02] d Energy = 0.6235277E-03-0.651E-04 d Force = 0.9774557E+01[ 0.978E+01, 0.977E+01] d Ewald = 0.9774557E+01 0.850E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5345123E-03 (-0.2805357E+00) number of electron 1119.9999978 magnetization augmentation part 70.0841901 magnetization free energy = -0.135038196505E+04 energy without entropy= -0.135038196505E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5893364E-02 (-0.6690808E-02) number of electron 1119.9999978 magnetization augmentation part 70.0834153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9293 0.9293 free energy = -0.135038785841E+04 energy without entropy= -0.135038785841E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3620178E-03 (-0.1611522E-03) number of electron 1119.9999978 magnetization augmentation part 70.0838025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 1.0327 1.8535 free energy = -0.135038749640E+04 energy without entropy= -0.135038749640E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.8794520E-04 (-0.1292608E-03) number of electron 1119.9999978 magnetization augmentation part 70.0843211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2983 2.0919 0.9095 0.8934 free energy = -0.135038740845E+04 energy without entropy= -0.135038740845E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.7910974E-05 (-0.1959536E-04) number of electron 1119.9999978 magnetization augmentation part 70.0843211 magnetization free energy = -0.135038740054E+04 energy without entropy= -0.135038740054E+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 -43.4027 2 -42.7770 3 -43.4027 4 -42.7941 5 -42.9793 6 -42.9182 7 -42.8327 8 -42.7770 9 -42.6159 10 -42.7941 11 -42.9793 12 -42.9864 13 -42.9182 14 -42.8327 15 -42.6159 16 -42.9864 17 -98.1179 18 -98.8833 19 -98.7548 20 -98.0173 21 -98.1179 22 -98.6299 23 -98.8669 24 -98.8833 25 -98.7548 26 -98.0173 27 -98.8528 28 -98.6299 29 -98.8669 30 -98.6413 31 -98.8528 32 -98.6413 33 -77.7088 34 -77.9286 35 -77.9236 36 -77.2819 37 -78.8768 38 -77.7088 39 -78.1891 40 -78.5320 41 -78.3792 42 -78.4437 43 -77.5792 44 -78.4011 45 -78.4352 46 -77.3057 47 -78.5446 48 -78.0416 49 -77.8615 50 -77.9286 51 -78.3438 52 -78.4569 53 -77.9236 54 -78.3252 55 -78.6243 56 -78.4278 57 -78.3570 58 -77.7315 59 -77.2819 60 -77.9468 61 -78.1818 62 -78.8830 63 -78.7045 64 -78.8124 65 -78.7595 66 -78.6143 67 -78.4851 68 -77.9346 69 -78.8768 70 -79.1225 71 -79.3933 72 -78.6404 73 -78.7334 74 -78.9559 75 -77.9298 76 -78.1891 77 -78.5320 78 -78.2085 79 -78.3792 80 -78.4437 81 -77.5792 82 -78.4017 83 -78.4011 84 -78.4352 85 -77.3057 86 -78.4048 87 -78.5446 88 -78.0416 89 -77.8615 90 -78.5102 91 -78.3438 92 -78.4569 93 -78.3048 94 -78.3252 95 -78.6243 96 -78.3725 97 -78.4278 98 -78.3570 99 -77.7315 100 -78.3351 101 -77.9468 102 -78.1818 103 -77.9685 104 -78.8830 105 -78.8850 106 -78.4663 107 -78.5495 108 -78.7045 109 -78.8124 110 -78.7595 111 -78.6402 112 -78.6143 113 -78.4851 114 -77.9346 115 -78.8351 116 -79.1225 117 -79.3933 118 -79.3604 119 -78.6404 120 -78.7334 121 -78.9559 122 -78.6765 123 -77.9298 124 -78.6232 125 -78.2085 126 -78.4017 127 -78.4048 128 -78.5102 129 -78.3048 130 -78.3725 131 -78.3351 132 -77.9685 133 -78.8850 134 -78.4663 135 -78.5495 136 -78.6402 137 -78.8351 138 -79.3604 139 -78.6765 140 -78.6232 141 -42.6568 142 -42.1904 143 -42.0871 144 -42.5447 145 -42.0012 146 -42.1200 147 -41.3503 148 -41.7435 149 -42.1962 150 -42.7881 151 -41.9150 152 -41.9801 153 -41.6597 154 -42.3528 155 -41.8135 156 -41.2143 157 -42.6568 158 -42.6651 159 -42.7229 160 -42.1904 161 -42.4203 162 -42.8604 163 -41.7193 164 -42.1656 165 -43.0071 166 -42.1605 167 -42.1700 168 -41.7371 169 -41.5652 170 -41.9465 171 -42.0871 172 -42.6221 173 -42.5447 174 -42.4167 175 -41.5269 176 -42.6759 177 -42.1213 178 -40.8992 179 -42.0012 180 -42.1200 181 -41.3503 182 -41.7125 183 -41.7435 184 -42.1962 185 -42.7881 186 -42.1294 187 -41.9150 188 -41.9801 189 -41.6597 190 -41.9725 191 -42.3528 192 -41.8135 193 -41.2143 194 -42.2416 195 -42.6651 196 -42.7229 197 -42.9359 198 -42.4203 199 -42.8604 200 -42.8659 201 -41.7193 202 -42.1656 203 -43.0071 204 -42.1827 205 -42.1605 206 -42.1700 207 -41.7371 208 -42.0364 209 -41.5652 210 -42.1905 211 -41.9465 212 -42.1954 213 -42.6221 214 -42.4167 215 -41.5269 216 -42.6759 217 -42.1213 218 -40.8992 219 -41.7125 220 -42.1294 221 -41.9725 222 -42.2416 223 -42.9359 224 -42.8659 225 -42.1827 226 -42.0364 227 -42.1905 228 -42.1954 229 -39.3812 230 -38.5944 231 -38.8416 232 -38.6879 233 -38.7810 234 -39.3812 235 -39.0389 236 -38.5944 237 -38.7958 238 -38.8416 239 -38.6879 240 -38.7810 241 -38.8246 242 -39.0389 243 -38.7958 244 -38.8246 245 -96.6258 246 -96.4010 247 -97.0902 248 -96.8320 249 -96.6459 250 -96.6258 251 -97.4187 252 -96.4010 253 -96.9577 254 -97.0902 255 -96.8320 256 -96.6459 257 -96.1683 258 -97.4187 259 -96.9577 260 -96.1683 E-fermi : -3.4283 XC(G=0): -4.1990 alpha+bet : -3.4415 Fermi energy: -3.4283427557 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0821 2.00000 2 -32.0821 2.00000 3 -31.7562 2.00000 4 -31.7562 2.00000 5 -31.5703 2.00000 6 -31.5703 2.00000 7 -31.5534 2.00000 8 -31.5534 2.00000 9 -31.5303 2.00000 10 -31.5303 2.00000 11 -31.5079 2.00000 12 -31.5079 2.00000 13 -31.4140 2.00000 14 -31.4140 2.00000 15 -31.3186 2.00000 16 -31.3186 2.00000 17 -27.3031 2.00000 18 -27.3031 2.00000 19 -27.2987 2.00000 20 -27.2987 2.00000 21 -27.2221 2.00000 22 -27.2221 2.00000 23 -27.0965 2.00000 24 -27.0965 2.00000 25 -27.0667 2.00000 26 -27.0667 2.00000 27 -26.9837 2.00000 28 -26.9837 2.00000 29 -26.4370 2.00000 30 -26.4370 2.00000 31 -26.3819 2.00000 32 -26.3819 2.00000 33 -24.0431 2.00000 34 -24.0431 2.00000 35 -24.0075 2.00000 36 -24.0075 2.00000 37 -23.8774 2.00000 38 -23.8774 2.00000 39 -23.6479 2.00000 40 -23.6457 2.00000 41 -23.6195 2.00000 42 -23.6173 2.00000 43 -23.5550 2.00000 44 -23.5535 2.00000 45 -23.5327 2.00000 46 -23.5294 2.00000 47 -23.5140 2.00000 48 -23.5119 2.00000 49 -23.4663 2.00000 50 -23.4661 2.00000 51 -23.4262 2.00000 52 -23.4252 2.00000 53 -23.4136 2.00000 54 -23.4129 2.00000 55 -23.3951 2.00000 56 -23.3946 2.00000 57 -23.3751 2.00000 58 -23.3750 2.00000 59 -23.3189 2.00000 60 -23.3186 2.00000 61 -23.2717 2.00000 62 -23.2716 2.00000 63 -23.2485 2.00000 64 -23.2484 2.00000 65 -23.2371 2.00000 66 -23.2370 2.00000 67 -23.2292 2.00000 68 -23.2288 2.00000 69 -23.1971 2.00000 70 -23.1967 2.00000 71 -23.0997 2.00000 72 -23.0995 2.00000 73 -23.0883 2.00000 74 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0.017257 7.66487 10.71431 13.61080 0.013314 -0.034530 -0.035487 -0.79853 14.95057 11.33036 -0.004882 0.036839 0.018199 7.15740 0.27272 10.81401 -0.045464 -0.037395 0.024814 6.12214 10.81259 13.48742 -0.018413 0.017318 0.009347 0.18276 13.96334 12.13967 0.006639 0.017047 0.058834 1.07202 8.49117 11.80379 0.005493 0.015690 -0.009639 6.68392 17.09728 13.83074 0.001182 0.017466 -0.024219 0.54327 1.11137 21.23845 -0.031033 -0.056408 0.006589 1.29375 8.37746 13.34135 -0.016615 -0.001375 -0.001013 6.34573 16.98889 12.30697 -0.001362 0.012645 0.007795 0.74755 2.56069 20.66331 0.006712 0.052656 -0.054220 2.37790 8.19160 9.06184 0.026560 0.025301 0.015613 3.39926 7.17665 8.42970 -0.068565 0.031687 0.007369 0.63015 24.34218 11.54111 0.001278 -0.002253 -0.050795 5.79688 14.28232 13.75109 -0.008059 0.006109 0.005936 0.28709 24.40157 13.05397 -0.014822 -0.000389 0.050476 6.16927 12.76558 13.94003 0.003759 0.045796 -0.058068 5.06338 19.15318 18.41254 -0.020343 0.016372 -0.019601 0.01042 21.53833 19.56937 0.009682 0.034218 0.016625 4.76328 20.71072 18.49642 0.014223 -0.021948 0.025807 0.16824 19.95204 19.96894 0.057272 -0.029696 -0.015408 5.95554 19.94838 11.29244 -0.004858 -0.009509 -0.003074 1.80543 5.44546 14.11536 0.011920 0.010449 0.005756 5.86354 12.98988 20.38928 0.096031 0.091042 0.004967 0.54052 14.95362 17.76453 -0.028481 -0.000820 0.001565 6.67646 21.24120 11.84907 0.010831 0.000288 -0.005121 0.99669 4.16050 13.65288 0.017269 -0.017557 0.010777 6.35935 14.39203 21.05659 0.017077 0.001868 -0.056874 -0.27051 14.35349 16.53341 0.006060 -0.011828 -0.005889 1.58192 20.55232 16.49053 0.027059 -0.012968 0.007600 6.10927 4.87929 8.89675 0.022578 -0.003000 -0.003965 1.46003 18.27294 19.66158 0.010556 -0.017410 0.005119 4.79964 10.31919 18.36846 0.002538 0.022565 -0.002024 0.33158 20.81337 17.37433 0.004932 -0.006486 -0.014792 7.54111 4.58602 8.36114 -0.010630 0.008119 -0.006946 0.33366 18.07293 20.68346 -0.040778 -0.027988 0.015123 6.27524 9.82520 18.44434 -0.003930 0.010460 0.000837 6.61031 23.44727 13.61080 0.013314 -0.034530 -0.035487 0.25603 2.21762 11.33036 -0.004882 0.036839 0.018199 -0.38736 11.94161 15.35254 0.012996 -0.049203 -0.008163 5.06758 23.54554 13.48742 -0.018413 0.017318 0.009347 1.23732 1.23039 12.13967 0.006639 0.017047 0.058834 1.00343 12.59857 14.99107 -0.056138 0.025006 0.008362 0.01746 21.22412 11.80379 0.005493 0.015690 -0.009639 7.73848 4.36432 13.83074 0.001182 0.017466 -0.024219 -0.51128 13.84432 21.23845 -0.031033 -0.056408 0.006589 6.53447 14.58894 16.75050 0.013571 -0.023983 0.018640 0.23919 21.11041 13.34135 -0.016615 -0.001375 -0.001013 7.40029 4.25594 12.30697 -0.001362 0.012645 0.007795 -0.30701 15.29365 20.66331 0.006712 0.052656 -0.054220 6.15359 13.07644 16.96511 -0.006899 -0.036076 0.014586 1.32334 20.92456 9.06184 0.026560 0.025301 0.015613 5.02724 17.49595 16.77943 -0.003021 0.014947 0.020570 2.34470 19.90960 8.42970 -0.068565 0.031687 0.007369 3.60309 18.09119 17.12002 -0.016441 0.000116 0.004246 6.85144 1.54937 13.75109 -0.008059 0.006109 0.005936 7.22383 0.03263 13.94003 0.003759 0.045796 -0.058068 6.11793 6.42022 18.41254 -0.020343 0.016372 -0.019601 1.06498 8.80537 19.56937 0.009682 0.034218 0.016625 5.81784 7.97776 18.49642 0.014223 -0.021948 0.025807 1.22280 7.21909 19.96894 0.057272 -0.029696 -0.015408 1.59508 2.22067 17.76453 -0.028481 -0.000820 0.001565 0.78405 1.62053 16.53341 0.006060 -0.011828 -0.005889 3.74509 23.05214 18.36846 0.002538 0.022565 -0.002024 5.22069 22.55816 18.44434 -0.003930 0.010460 0.000837 -1.44192 24.67456 15.35254 0.012996 -0.049203 -0.008163 -0.05113 25.33153 14.99107 -0.056138 0.025006 0.008362 7.58903 1.85598 16.75050 0.013571 -0.023983 0.018640 7.20814 0.34348 16.96511 -0.006899 -0.036076 0.014586 6.08180 4.76300 16.77943 -0.003021 0.014947 0.020570 4.65765 5.35824 17.12002 -0.016441 0.000116 0.004246 8.90464 7.93572 9.17797 0.013353 -0.015086 0.005351 4.72601 9.91792 10.31002 0.007662 -0.010350 0.004162 5.80034 6.67825 14.09251 0.000819 -0.002188 -0.003686 1.91236 18.94998 11.29041 0.024682 0.004203 0.008711 5.74198 2.66542 18.86165 -0.004604 -0.009047 0.011011 7.85008 20.66868 9.17797 0.013353 -0.015086 0.005351 -0.84323 17.43716 16.66534 0.011714 0.008188 0.017969 3.67145 22.65088 10.31002 0.007662 -0.010350 0.004162 2.76378 15.69110 15.32939 -0.013034 -0.005341 -0.006208 4.74578 19.41121 14.09251 0.000819 -0.002188 -0.003686 2.96692 6.21702 11.29041 0.024682 0.004203 0.008711 4.68742 15.39838 18.86165 -0.004604 -0.009047 0.011011 1.75624 12.71473 19.00095 0.014634 -0.001075 0.002648 0.21133 4.70421 16.66534 0.011714 0.008188 0.017969 3.81834 2.95814 15.32939 -0.013034 -0.005341 -0.006208 2.81080 -0.01822 19.00095 0.014634 -0.001075 0.002648 1.60747 9.73818 10.32007 -0.004018 0.008474 -0.010257 7.70150 10.40078 11.15583 0.001932 -0.008728 -0.000859 3.07250 6.00192 15.60029 0.013428 -0.000441 -0.003521 4.70806 19.67003 9.68259 -0.009627 -0.004080 -0.011681 2.79980 3.59803 18.35588 -0.000516 -0.007370 -0.002736 0.55292 22.47113 10.32007 -0.004018 0.008474 -0.010257 5.95174 16.14939 15.47955 -0.005903 0.000110 0.010677 6.64695 23.13374 11.15583 0.001932 -0.008728 -0.000859 -0.20198 14.95119 14.51685 -0.005159 -0.001414 0.022631 2.01794 18.73487 15.60029 0.013428 -0.000441 -0.003521 5.76261 6.93707 9.68259 -0.009627 -0.004080 -0.011681 1.74524 16.33098 18.35588 -0.000516 -0.007370 -0.002736 4.40366 11.75967 20.04710 0.011956 0.032275 -0.024335 7.00630 3.41643 15.47955 -0.005903 0.000110 0.010677 0.85258 2.21824 14.51685 -0.005159 -0.001414 0.022631 3.34910 24.49262 20.04710 0.011956 0.032275 -0.024335 ----------------------------------------------------------------------------------- total drift: 0.026702 0.074125 -0.189987 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2852963081 eV energy without entropy= -1371.2852963081 energy(sigma->0) = -1371.28529631 d Force = 0.8962752E-02[ 0.684E-02, 0.111E-01] d Energy = 0.8798399E-02 0.164E-03 d Force =-0.2124234E+02[-0.212E+02,-0.213E+02] d Ewald =-0.2124233E+02-0.752E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008798 1 .order -0.008963 -0.011090 -0.006836 (g-gl).g = 0.485E-01 g.g = 0.446E-01 gl.gl = 0.472E-01 g(Force) = 0.446E-01 g(Stress)= 0.000E+00 ortho = 0.147E-04 gamma = 1.02724 trial = 0.24868 opt step = 0.64831 (harmonic = 0.64831) maximal distance =0.01744684 next E = -1371.290953 (d E = -0.01446) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1255896E-01 (-0.7205206E+00) number of electron 1119.9999976 magnetization augmentation part 70.0918886 magnetization free energy = -0.135037484949E+04 energy without entropy= -0.135037484949E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1487712E-01 (-0.1700170E-01) number of electron 1119.9999976 magnetization augmentation part 70.0907859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 0.9435 free energy = -0.135038972661E+04 energy without entropy= -0.135038972661E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.8474006E-03 (-0.4343025E-03) number of electron 1119.9999976 magnetization augmentation part 70.0909221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 1.0265 1.8696 free energy = -0.135038887921E+04 energy without entropy= -0.135038887921E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2085336E-03 (-0.3295510E-03) number of electron 1119.9999976 magnetization augmentation part 70.0915741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3088 2.1254 0.9006 0.9006 free energy = -0.135038867068E+04 energy without entropy= -0.135038867068E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1858885E-04 (-0.5346224E-04) number of electron 1119.9999976 magnetization augmentation part 70.0915741 magnetization free energy = -0.135038865209E+04 energy without entropy= -0.135038865209E+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 -43.4017 2 -42.7864 3 -43.4017 4 -42.7875 5 -42.9769 6 -42.9254 7 -42.8264 8 -42.7864 9 -42.6215 10 -42.7875 11 -42.9769 12 -42.9899 13 -42.9254 14 -42.8264 15 -42.6215 16 -42.9899 17 -98.1152 18 -98.8904 19 -98.7508 20 -98.0225 21 -98.1152 22 -98.6251 23 -98.8670 24 -98.8904 25 -98.7508 26 -98.0225 27 -98.8556 28 -98.6251 29 -98.8670 30 -98.6366 31 -98.8556 32 -98.6366 33 -77.7160 34 -77.9189 35 -77.9250 36 -77.2677 37 -78.8756 38 -77.7160 39 -78.1843 40 -78.5154 41 -78.3824 42 -78.4522 43 -77.5752 44 -78.4176 45 -78.4171 46 -77.3144 47 -78.5467 48 -78.0466 49 -77.8674 50 -77.9189 51 -78.3353 52 -78.4559 53 -77.9250 54 -78.3179 55 -78.6248 56 -78.4349 57 -78.3567 58 -77.7463 59 -77.2677 60 -77.9579 61 -78.2072 62 -78.8728 63 -78.7071 64 -78.8209 65 -78.7587 66 -78.6134 67 -78.4888 68 -77.9366 69 -78.8756 70 -79.1119 71 -79.3925 72 -78.6455 73 -78.7435 74 -78.9599 75 -77.9288 76 -78.1843 77 -78.5154 78 -78.1929 79 -78.3824 80 -78.4522 81 -77.5752 82 -78.4067 83 -78.4176 84 -78.4171 85 -77.3144 86 -78.3987 87 -78.5467 88 -78.0466 89 -77.8674 90 -78.5155 91 -78.3353 92 -78.4559 93 -78.2968 94 -78.3179 95 -78.6248 96 -78.3610 97 -78.4349 98 -78.3567 99 -77.7463 100 -78.3447 101 -77.9579 102 -78.2072 103 -77.9888 104 -78.8728 105 -78.8866 106 -78.4721 107 -78.5522 108 -78.7071 109 -78.8209 110 -78.7587 111 -78.6470 112 -78.6134 113 -78.4888 114 -77.9366 115 -78.8357 116 -79.1119 117 -79.3925 118 -79.3529 119 -78.6455 120 -78.7435 121 -78.9599 122 -78.6788 123 -77.9288 124 -78.6273 125 -78.1929 126 -78.4067 127 -78.3987 128 -78.5155 129 -78.2968 130 -78.3610 131 -78.3447 132 -77.9888 133 -78.8866 134 -78.4721 135 -78.5522 136 -78.6470 137 -78.8357 138 -79.3529 139 -78.6788 140 -78.6273 141 -42.6647 142 -42.1989 143 -42.0691 144 -42.5363 145 -42.0012 146 -42.1231 147 -41.3484 148 -41.7440 149 -42.2044 150 -42.7715 151 -41.9173 152 -41.9823 153 -41.6882 154 -42.3533 155 -41.8117 156 -41.2202 157 -42.6647 158 -42.6530 159 -42.7073 160 -42.1989 161 -42.4036 162 -42.8507 163 -41.7180 164 -42.1724 165 -43.0166 166 -42.1708 167 -42.1888 168 -41.7458 169 -41.5540 170 -41.9591 171 -42.0691 172 -42.6204 173 -42.5363 174 -42.4279 175 -41.5378 176 -42.6782 177 -42.1210 178 -40.9034 179 -42.0012 180 -42.1231 181 -41.3484 182 -41.7211 183 -41.7440 184 -42.2044 185 -42.7715 186 -42.1330 187 -41.9173 188 -41.9823 189 -41.6882 190 -41.9740 191 -42.3533 192 -41.8117 193 -41.2202 194 -42.2388 195 -42.6530 196 -42.7073 197 -42.9233 198 -42.4036 199 -42.8507 200 -42.8638 201 -41.7180 202 -42.1724 203 -43.0166 204 -42.1813 205 -42.1708 206 -42.1888 207 -41.7458 208 -42.0403 209 -41.5540 210 -42.1934 211 -41.9591 212 -42.1967 213 -42.6204 214 -42.4279 215 -41.5378 216 -42.6782 217 -42.1210 218 -40.9034 219 -41.7211 220 -42.1330 221 -41.9740 222 -42.2388 223 -42.9233 224 -42.8638 225 -42.1813 226 -42.0403 227 -42.1934 228 -42.1967 229 -39.3795 230 -38.5919 231 -38.8517 232 -38.6910 233 -38.7918 234 -39.3795 235 -39.0440 236 -38.5919 237 -38.8028 238 -38.8517 239 -38.6910 240 -38.7918 241 -38.8290 242 -39.0440 243 -38.8028 244 -38.8290 245 -96.6273 246 -96.4000 247 -97.0985 248 -96.8292 249 -96.6493 250 -96.6273 251 -97.4255 252 -96.4000 253 -96.9629 254 -97.0985 255 -96.8292 256 -96.6493 257 -96.1730 258 -97.4255 259 -96.9629 260 -96.1730 E-fermi : -3.4291 XC(G=0): -4.2006 alpha+bet : -3.4415 Fermi energy: -3.4291278354 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0804 2.00000 2 -32.0804 2.00000 3 -31.7613 2.00000 4 -31.7613 2.00000 5 -31.5803 2.00000 6 -31.5803 2.00000 7 -31.5578 2.00000 8 -31.5578 2.00000 9 -31.5374 2.00000 10 -31.5374 2.00000 11 -31.5185 2.00000 12 -31.5185 2.00000 13 -31.4169 2.00000 14 -31.4169 2.00000 15 -31.3160 2.00000 16 -31.3160 2.00000 17 -27.3115 2.00000 18 -27.3114 2.00000 19 -27.3102 2.00000 20 -27.3101 2.00000 21 -27.2286 2.00000 22 -27.2286 2.00000 23 -27.0988 2.00000 24 -27.0988 2.00000 25 -27.0725 2.00000 26 -27.0724 2.00000 27 -26.9939 2.00000 28 -26.9939 2.00000 29 -26.4289 2.00000 30 -26.4289 2.00000 31 -26.3976 2.00000 32 -26.3976 2.00000 33 -24.0350 2.00000 34 -24.0350 2.00000 35 -24.0015 2.00000 36 -24.0015 2.00000 37 -23.8708 2.00000 38 -23.8707 2.00000 39 -23.6576 2.00000 40 -23.6558 2.00000 41 -23.6211 2.00000 42 -23.6193 2.00000 43 -23.5595 2.00000 44 -23.5580 2.00000 45 -23.5370 2.00000 46 -23.5343 2.00000 47 -23.5038 2.00000 48 -23.5022 2.00000 49 -23.4659 2.00000 50 -23.4658 2.00000 51 -23.4269 2.00000 52 -23.4257 2.00000 53 -23.4203 2.00000 54 -23.4194 2.00000 55 -23.3964 2.00000 56 -23.3959 2.00000 57 -23.3783 2.00000 58 -23.3781 2.00000 59 -23.3224 2.00000 60 -23.3221 2.00000 61 -23.2686 2.00000 62 -23.2686 2.00000 63 -23.2488 2.00000 64 -23.2487 2.00000 65 -23.2413 2.00000 66 -23.2411 2.00000 67 -23.2317 2.00000 68 -23.2314 2.00000 69 -23.2009 2.00000 70 -23.2005 2.00000 71 -23.1045 2.00000 72 -23.1042 2.00000 73 -23.0874 2.00000 74 -23.0870 2.00000 75 -23.0720 2.00000 76 -23.0711 2.00000 77 -23.0599 2.00000 78 -23.0594 2.00000 79 -23.0492 2.00000 80 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10.81223 -0.067154 -0.062114 0.034083 6.11630 10.81516 13.48843 -0.011638 0.018476 0.021655 0.17495 13.96318 12.14074 0.001719 0.035315 0.024587 1.07235 8.49358 11.80249 0.005893 0.010387 0.000232 6.68451 17.09830 13.83077 0.000525 0.018375 -0.031822 0.53997 1.11091 21.23567 -0.043589 -0.084241 0.037278 1.29368 8.37722 13.34020 -0.006312 0.015222 0.014988 6.34762 16.98850 12.30686 -0.016289 -0.004925 -0.012890 0.74762 2.55864 20.66393 0.013443 0.066718 -0.058992 2.37385 8.19388 9.06634 0.040311 0.001638 0.001182 3.38860 7.17521 8.42537 -0.036495 0.039156 -0.000271 0.62835 24.34095 11.54197 0.004175 0.011816 -0.025946 5.79676 14.28320 13.74672 -0.012829 -0.023209 -0.005030 0.28635 24.40161 13.05586 -0.012352 0.001335 0.044818 6.16623 12.76694 13.94251 0.030599 0.013757 -0.031546 5.06239 19.15371 18.41502 -0.028249 -0.004662 -0.029665 0.01101 21.53795 19.56839 0.008405 0.037834 0.015795 4.76346 20.71135 18.49398 0.022352 -0.030617 0.035225 0.16845 19.95237 19.96871 0.051978 -0.039607 -0.011157 5.95593 19.94819 11.29073 -0.003482 -0.011269 -0.002007 1.80637 5.44831 14.11623 0.001444 0.001309 -0.004750 5.86683 12.99366 20.39249 0.110468 0.095542 -0.001942 0.54063 14.95378 17.76459 -0.019256 0.007418 -0.001916 6.67642 21.24084 11.84879 0.012244 0.003339 -0.006401 0.99909 4.16262 13.65193 0.018032 -0.022621 0.014452 6.35938 14.40279 21.04801 0.033425 -0.026497 -0.080115 -0.26972 14.35349 16.53209 0.011155 -0.010184 0.006602 1.58140 20.55143 16.49104 0.034398 -0.015731 0.003958 6.11124 4.87793 8.89333 0.018113 -0.000059 -0.002670 1.45791 18.27289 19.66366 0.052131 -0.066438 -0.062180 4.79979 10.32120 18.36753 0.000238 0.018254 -0.010405 0.33296 20.81459 17.37599 0.009330 -0.000772 -0.016335 7.54353 4.58375 8.35894 -0.035609 -0.005684 -0.003565 0.33329 18.07123 20.68628 -0.058679 -0.041394 0.012362 6.27468 9.82716 18.44476 -0.010086 0.005724 -0.009733 6.60523 23.45283 13.60414 0.017895 -0.036646 -0.038204 0.25220 2.21804 11.32479 0.021991 0.021293 0.014569 -0.39009 11.93233 15.36221 0.007685 -0.044279 -0.008987 5.06174 23.54811 13.48843 -0.011638 0.018476 0.021655 1.22951 1.23022 12.14074 0.001719 0.035315 0.024587 0.99392 12.60185 14.99412 -0.064891 0.020048 0.010100 0.01779 21.22653 11.80249 0.005893 0.010387 0.000232 7.73907 4.36535 13.83077 0.000525 0.018375 -0.031822 -0.51459 13.84386 21.23567 -0.043589 -0.084241 0.037278 6.53694 14.59055 16.74893 0.009840 -0.042743 0.024089 0.23912 21.11018 13.34020 -0.006312 0.015222 0.014988 7.40217 4.25555 12.30686 -0.016289 -0.004925 -0.012890 -0.30694 15.29160 20.66393 0.013443 0.066718 -0.058992 6.15377 13.07743 16.96418 -0.013851 -0.046683 0.001427 1.31929 20.92684 9.06634 0.040311 0.001638 0.001182 5.02815 17.49807 16.78312 -0.011840 0.019248 0.029836 2.33404 19.90816 8.42537 -0.036495 0.039156 -0.000271 3.60231 18.09091 17.12186 -0.008968 0.000020 0.008982 6.85132 1.55024 13.74672 -0.012829 -0.023209 -0.005030 7.22079 0.03399 13.94251 0.030599 0.013757 -0.031546 6.11695 6.42076 18.41502 -0.028249 -0.004662 -0.029665 1.06557 8.80499 19.56839 0.008405 0.037834 0.015795 5.81802 7.97839 18.49398 0.022352 -0.030617 0.035225 1.22300 7.21942 19.96871 0.051978 -0.039607 -0.011157 1.59519 2.22082 17.76459 -0.019256 0.007418 -0.001916 0.78484 1.62053 16.53209 0.011155 -0.010184 0.006602 3.74523 23.05416 18.36753 0.000238 0.018254 -0.010405 5.22012 22.56012 18.44476 -0.010086 0.005724 -0.009733 -1.44465 24.66528 15.36221 0.007685 -0.044279 -0.008987 -0.06064 25.33480 14.99412 -0.064891 0.020048 0.010100 7.59149 1.85760 16.74893 0.009840 -0.042743 0.024089 7.20833 0.34447 16.96418 -0.013851 -0.046683 0.001427 6.08271 4.76511 16.78312 -0.011840 0.019248 0.029836 4.65687 5.35795 17.12186 -0.008968 0.000020 0.008982 8.90871 7.93296 9.17925 0.008674 -0.015975 -0.001792 4.72793 9.91642 10.31082 0.007578 -0.004795 -0.001646 5.80178 6.67867 14.09283 -0.001049 -0.002959 -0.005301 1.91418 18.94867 11.29212 0.018783 0.007013 0.000968 5.74177 2.66157 18.86035 -0.010232 -0.006611 0.015269 7.85415 20.66591 9.17925 0.008674 -0.015975 -0.001792 -0.84238 17.43793 16.66711 0.014315 0.006054 0.015821 3.67337 22.64938 10.31082 0.007578 -0.004795 -0.001646 2.76588 15.69157 15.33152 -0.013001 -0.005383 -0.006774 4.74722 19.41163 14.09283 -0.001049 -0.002959 -0.005301 2.96874 6.21572 11.29212 0.018783 0.007013 0.000968 4.68721 15.39453 18.86035 -0.010232 -0.006611 0.015269 1.75697 12.71528 19.00207 0.013170 -0.003450 0.001864 0.21218 4.70497 16.66711 0.014315 0.006054 0.015821 3.82044 2.95861 15.33152 -0.013001 -0.005383 -0.006774 2.81153 -0.01768 19.00207 0.013170 -0.003450 0.001864 1.60937 9.74144 10.32048 -0.007026 0.005854 -0.007899 7.70410 10.40075 11.15744 0.001751 -0.010872 0.001057 3.07392 6.00173 15.60245 0.012184 -0.003124 -0.007941 4.70797 19.66841 9.68107 -0.007828 -0.004812 -0.008942 2.79897 3.59735 18.35829 0.003137 -0.010030 -0.004189 0.55482 22.47439 10.32048 -0.007026 0.005854 -0.007899 5.95286 16.15115 15.48118 -0.005954 0.004396 0.010134 6.64954 23.13371 11.15744 0.001751 -0.010872 0.001057 -0.19854 14.95324 14.51577 -0.006089 -0.001243 0.023627 2.01936 18.73469 15.60245 0.012184 -0.003124 -0.007941 5.76253 6.93545 9.68107 -0.007828 -0.004812 -0.008942 1.74441 16.33030 18.35829 0.003137 -0.010030 -0.004189 4.40685 11.76499 20.04607 0.011134 0.035026 -0.023269 7.00742 3.41820 15.48118 -0.005954 0.004396 0.010134 0.85602 2.22029 14.51577 -0.006089 -0.001243 0.023627 3.35229 24.49794 20.04607 0.011134 0.035026 -0.023269 ----------------------------------------------------------------------------------- total drift: 0.073941 0.120500 -0.263188 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2909530568 eV energy without entropy= -1371.2909530568 energy(sigma->0) = -1371.29095306 d Force = 0.5690095E-02[ 0.395E-03, 0.110E-01] d Energy = 0.5656749E-02 0.333E-04 d Force =-0.3404045E+02[-0.340E+02,-0.341E+02] d Ewald =-0.3404040E+02-0.571E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1816045E-02 (-0.4731667E+00) number of electron 1119.9999982 magnetization augmentation part 70.0825012 magnetization free energy = -0.135038685463E+04 energy without entropy= -0.135038685463E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.9797705E-02 (-0.1103795E-01) number of electron 1119.9999982 magnetization augmentation part 70.0859093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9171 0.9171 free energy = -0.135039665234E+04 energy without entropy= -0.135039665234E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.5773053E-03 (-0.2635937E-03) number of electron 1119.9999982 magnetization augmentation part 70.0840175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4491 1.0327 1.8656 free energy = -0.135039607503E+04 energy without entropy= -0.135039607503E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1263206E-03 (-0.2054539E-03) number of electron 1119.9999982 magnetization augmentation part 70.0821075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 2.1526 0.9449 0.9449 free energy = -0.135039594871E+04 energy without entropy= -0.135039594871E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.9290932E-05 (-0.3462949E-04) number of electron 1119.9999982 magnetization augmentation part 70.0821075 magnetization free energy = -0.135039595800E+04 energy without entropy= -0.135039595800E+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 -43.4147 2 -42.7886 3 -43.4147 4 -42.7906 5 -42.9766 6 -42.9270 7 -42.8208 8 -42.7886 9 -42.6251 10 -42.7906 11 -42.9766 12 -42.9958 13 -42.9270 14 -42.8208 15 -42.6251 16 -42.9958 17 -98.1100 18 -98.8967 19 -98.7512 20 -98.0357 21 -98.1100 22 -98.6353 23 -98.8748 24 -98.8967 25 -98.7512 26 -98.0357 27 -98.8590 28 -98.6353 29 -98.8748 30 -98.6397 31 -98.8590 32 -98.6397 33 -77.7215 34 -77.9102 35 -77.9334 36 -77.2569 37 -78.8707 38 -77.7215 39 -78.2005 40 -78.5355 41 -78.3942 42 -78.4667 43 -77.5857 44 -78.4258 45 -78.4208 46 -77.3235 47 -78.5481 48 -78.0403 49 -77.8785 50 -77.9102 51 -78.3376 52 -78.4606 53 -77.9334 54 -78.3315 55 -78.6334 56 -78.4380 57 -78.3441 58 -77.7560 59 -77.2569 60 -77.9522 61 -78.1970 62 -78.8643 63 -78.7055 64 -78.8245 65 -78.7686 66 -78.6161 67 -78.4935 68 -77.9384 69 -78.8707 70 -79.1058 71 -79.3975 72 -78.6472 73 -78.7470 74 -78.9589 75 -77.9299 76 -78.2005 77 -78.5355 78 -78.2001 79 -78.3942 80 -78.4667 81 -77.5857 82 -78.4141 83 -78.4258 84 -78.4208 85 -77.3235 86 -78.4049 87 -78.5481 88 -78.0403 89 -77.8785 90 -78.5106 91 -78.3376 92 -78.4606 93 -78.2921 94 -78.3315 95 -78.6334 96 -78.3716 97 -78.4380 98 -78.3441 99 -77.7560 100 -78.3481 101 -77.9522 102 -78.1970 103 -77.9814 104 -78.8643 105 -78.8908 106 -78.4747 107 -78.5451 108 -78.7055 109 -78.8245 110 -78.7686 111 -78.6512 112 -78.6161 113 -78.4935 114 -77.9384 115 -78.8334 116 -79.1058 117 -79.3975 118 -79.3515 119 -78.6472 120 -78.7470 121 -78.9589 122 -78.6791 123 -77.9299 124 -78.6324 125 -78.2001 126 -78.4141 127 -78.4049 128 -78.5106 129 -78.2921 130 -78.3716 131 -78.3481 132 -77.9814 133 -78.8908 134 -78.4747 135 -78.5451 136 -78.6512 137 -78.8334 138 -79.3515 139 -78.6791 140 -78.6324 141 -42.6476 142 -42.1674 143 -42.0532 144 -42.5269 145 -41.9980 146 -42.1274 147 -41.3872 148 -41.7406 149 -42.2010 150 -42.7835 151 -41.9111 152 -41.9842 153 -41.6696 154 -42.3629 155 -41.8247 156 -41.2123 157 -42.6476 158 -42.6320 159 -42.7036 160 -42.1674 161 -42.3966 162 -42.8393 163 -41.7185 164 -42.1863 165 -42.9971 166 -42.1691 167 -42.1946 168 -41.7472 169 -41.5445 170 -41.9666 171 -42.0532 172 -42.6262 173 -42.5269 174 -42.4359 175 -41.5348 176 -42.6641 177 -42.1384 178 -40.8863 179 -41.9980 180 -42.1274 181 -41.3872 182 -41.7302 183 -41.7406 184 -42.2010 185 -42.7835 186 -42.1440 187 -41.9111 188 -41.9842 189 -41.6696 190 -41.9708 191 -42.3629 192 -41.8247 193 -41.2123 194 -42.2390 195 -42.6320 196 -42.7036 197 -42.9242 198 -42.3966 199 -42.8393 200 -42.8634 201 -41.7185 202 -42.1863 203 -42.9971 204 -42.1965 205 -42.1691 206 -42.1946 207 -41.7472 208 -42.0287 209 -41.5445 210 -42.2050 211 -41.9666 212 -42.1944 213 -42.6262 214 -42.4359 215 -41.5348 216 -42.6641 217 -42.1384 218 -40.8863 219 -41.7302 220 -42.1440 221 -41.9708 222 -42.2390 223 -42.9242 224 -42.8634 225 -42.1965 226 -42.0287 227 -42.2050 228 -42.1944 229 -39.3754 230 -38.5892 231 -38.8533 232 -38.6916 233 -38.7974 234 -39.3754 235 -39.0472 236 -38.5892 237 -38.8022 238 -38.8533 239 -38.6916 240 -38.7974 241 -38.8302 242 -39.0472 243 -38.8022 244 -38.8302 245 -96.6269 246 -96.4022 247 -97.1043 248 -96.8268 249 -96.6534 250 -96.6269 251 -97.4212 252 -96.4022 253 -96.9677 254 -97.1043 255 -96.8268 256 -96.6534 257 -96.1681 258 -97.4212 259 -96.9677 260 -96.1681 E-fermi : -3.4287 XC(G=0): -4.2002 alpha+bet : -3.4415 Fermi energy: -3.4287115965 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0764 2.00000 2 -32.0764 2.00000 3 -31.7647 2.00000 4 -31.7647 2.00000 5 -31.5820 2.00000 6 -31.5820 2.00000 7 -31.5590 2.00000 8 -31.5590 2.00000 9 -31.5372 2.00000 10 -31.5372 2.00000 11 -31.5240 2.00000 12 -31.5240 2.00000 13 -31.4174 2.00000 14 -31.4174 2.00000 15 -31.3133 2.00000 16 -31.3133 2.00000 17 -27.3170 2.00000 18 -27.3170 2.00000 19 -27.3099 2.00000 20 -27.3099 2.00000 21 -27.2316 2.00000 22 -27.2316 2.00000 23 -27.0933 2.00000 24 -27.0933 2.00000 25 -27.0698 2.00000 26 -27.0698 2.00000 27 -26.9895 2.00000 28 -26.9895 2.00000 29 -26.4385 2.00000 30 -26.4385 2.00000 31 -26.3999 2.00000 32 -26.3999 2.00000 33 -24.0344 2.00000 34 -24.0343 2.00000 35 -24.0006 2.00000 36 -24.0006 2.00000 37 -23.8658 2.00000 38 -23.8658 2.00000 39 -23.6531 2.00000 40 -23.6510 2.00000 41 -23.6217 2.00000 42 -23.6195 2.00000 43 -23.5596 2.00000 44 -23.5581 2.00000 45 -23.5317 2.00000 46 -23.5288 2.00000 47 -23.4928 2.00000 48 -23.4910 2.00000 49 -23.4594 2.00000 50 -23.4593 2.00000 51 -23.4289 2.00000 52 -23.4278 2.00000 53 -23.4227 2.00000 54 -23.4217 2.00000 55 -23.3978 2.00000 56 -23.3976 2.00000 57 -23.3821 2.00000 58 -23.3818 2.00000 59 -23.3218 2.00000 60 -23.3215 2.00000 61 -23.2890 2.00000 62 -23.2889 2.00000 63 -23.2532 2.00000 64 -23.2531 2.00000 65 -23.2491 2.00000 66 -23.2490 2.00000 67 -23.2314 2.00000 68 -23.2310 2.00000 69 -23.1921 2.00000 70 -23.1918 2.00000 71 -23.1130 2.00000 72 -23.1128 2.00000 73 -23.0927 2.00000 74 -23.0923 2.00000 75 -23.0829 2.00000 76 -23.0818 2.00000 77 -23.0677 2.00000 78 -23.0668 2.00000 79 -23.0366 2.00000 80 -23.0361 2.00000 81 -23.0255 2.00000 82 -23.0251 2.00000 83 -23.0138 2.00000 84 -23.0134 2.00000 85 -22.9985 2.00000 86 -22.9983 2.00000 87 -22.9603 2.00000 88 -22.9597 2.00000 89 -22.9517 2.00000 90 -22.9516 2.00000 91 -22.9113 2.00000 92 -22.9108 2.00000 93 -22.8705 2.00000 94 -22.8704 2.00000 95 -22.8682 2.00000 96 -22.8680 2.00000 97 -22.8516 2.00000 98 -22.8515 2.00000 99 -22.8072 2.00000 100 -22.8070 2.00000 101 -22.7834 2.00000 102 -22.7834 2.00000 103 -22.7629 2.00000 104 -22.7624 2.00000 105 -22.7568 2.00000 106 -22.7563 2.00000 107 -22.6934 2.00000 108 -22.6933 2.00000 109 -22.6003 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2.51166 5.53885 19.66428 0.014465 -0.030449 -0.005633 1.38872 8.08256 17.37702 -0.011686 -0.010144 -0.004974 6.49027 17.31487 8.35719 -0.001158 0.010064 -0.012810 1.38664 5.33631 20.68864 -0.043274 -0.015305 -0.001299 8.70513 0.30766 10.49301 -0.003852 -0.019616 0.018444 7.65616 10.72357 13.59842 -0.018424 -0.027061 -0.016049 -0.80497 14.95166 11.32074 0.031380 0.014507 0.009649 7.15926 0.26792 10.81139 0.002749 0.005601 -0.001233 6.11162 10.81743 13.48955 -0.014398 0.017311 0.021556 0.16897 13.96361 12.14196 -0.004513 0.060864 -0.027249 1.07270 8.49560 11.80149 0.006679 0.010117 -0.002032 6.68497 17.09938 13.83029 -0.007238 -0.001122 0.000249 0.53674 1.10922 21.23411 -0.021413 -0.049870 -0.013924 1.29352 8.37728 13.33956 -0.013149 0.004076 -0.007434 6.34881 16.98813 12.30658 -0.016127 -0.002151 -0.008355 0.74788 2.55812 20.66346 0.017203 0.061598 -0.054437 2.37136 8.19566 9.06982 0.041095 -0.023883 -0.010617 3.37982 7.17472 8.42204 -0.020511 0.036515 -0.006289 0.62703 24.34019 11.54222 0.003752 0.021096 0.001124 5.79646 14.28350 13.74328 -0.013932 -0.017921 -0.004872 0.28559 24.40165 13.05802 -0.006575 0.006354 0.025335 6.16438 12.76821 13.94391 0.043533 -0.003162 -0.021662 5.06119 19.15405 18.41646 -0.022826 0.010069 -0.023054 0.01160 21.53826 19.56789 -0.016960 0.006842 0.018539 4.76395 20.71135 18.49266 -0.012520 0.013089 0.017407 0.16943 19.95200 19.96836 0.023307 -0.028982 -0.013889 5.95617 19.94786 11.28939 0.001046 -0.011118 0.002048 1.80711 5.45052 14.11683 0.001026 -0.001312 -0.006926 5.87111 12.99808 20.39493 0.045154 0.032947 -0.000652 0.54041 14.95401 17.76462 -0.007628 0.018071 -0.006546 6.67658 21.24061 11.84847 0.011836 -0.004941 -0.006469 1.00122 4.16389 13.65143 0.022272 0.002529 0.010139 6.35993 14.41064 21.04015 0.019692 0.000775 -0.047303 -0.26894 14.35333 16.53118 0.010642 -0.002851 -0.010897 1.58154 20.55049 16.49149 0.022208 0.005200 0.019179 6.11304 4.87688 8.89066 0.019956 -0.002174 -0.005933 1.45710 18.27180 19.66428 0.014465 -0.030449 -0.005633 4.79990 10.32304 18.36664 0.005347 0.010858 -0.018347 0.33416 20.81551 17.37702 -0.011686 -0.010144 -0.004974 7.54483 4.58191 8.35719 -0.001158 0.010064 -0.012810 0.33208 18.06927 20.68864 -0.043274 -0.015305 -0.001299 6.27408 9.82876 18.44493 0.003634 0.003756 -0.005524 6.60160 23.45652 13.59842 -0.018424 -0.027061 -0.016049 0.24959 2.21870 11.32074 0.031380 0.014507 0.009649 -0.39206 11.92449 15.36951 -0.024973 -0.035875 -0.000057 5.05707 23.55038 13.48955 -0.014398 0.017311 0.021556 1.22353 1.23066 12.14196 -0.004513 0.060864 -0.027249 0.98557 12.60468 14.99662 -0.071667 0.014615 0.009984 0.01814 21.22855 11.80149 0.006679 0.010117 -0.002032 7.73953 4.36643 13.83029 -0.007238 -0.001122 0.000249 -0.51782 13.84218 21.23411 -0.021413 -0.049870 -0.013924 6.53899 14.59112 16.74810 0.000163 -0.006302 -0.014215 0.23896 21.11024 13.33956 -0.013149 0.004076 -0.007434 7.40336 4.25517 12.30658 -0.016127 -0.002151 -0.008355 -0.30668 15.29108 20.66346 0.017203 0.061598 -0.054437 6.15369 13.07745 16.96349 0.010177 -0.002613 0.016773 1.31681 20.92862 9.06982 0.041095 -0.023883 -0.010617 5.02866 17.50000 16.78643 0.001680 0.007491 0.009056 2.32526 19.90768 8.42204 -0.020511 0.036515 -0.006289 3.60157 18.09069 17.12341 0.013460 -0.003841 0.017966 6.85102 1.55055 13.74328 -0.013932 -0.017921 -0.004872 7.21893 0.03525 13.94391 0.043533 -0.003162 -0.021662 6.11575 6.42109 18.41646 -0.022826 0.010069 -0.023054 1.06616 8.80530 19.56789 -0.016960 0.006842 0.018539 5.81851 7.97839 18.49266 -0.012520 0.013089 0.017407 1.22399 7.21904 19.96836 0.023307 -0.028982 -0.013889 1.59497 2.22106 17.76462 -0.007628 0.018071 -0.006546 0.78562 1.62037 16.53118 0.010642 -0.002851 -0.010897 3.74535 23.05600 18.36664 0.005347 0.010858 -0.018347 5.21952 22.56172 18.44493 0.003634 0.003756 -0.005524 -1.44662 24.65744 15.36951 -0.024973 -0.035875 -0.000057 -0.06899 25.33764 14.99662 -0.071667 0.014615 0.009984 7.59355 1.85816 16.74810 0.000163 -0.006302 -0.014215 7.20825 0.34450 16.96349 0.010177 -0.002613 0.016773 6.08322 4.76705 16.78643 0.001680 0.007491 0.009056 4.65613 5.35773 17.12341 0.013460 -0.003841 0.017966 8.91197 7.93057 9.18021 0.009445 -0.012209 -0.004017 4.72952 9.91519 10.31141 0.006401 -0.002543 -0.002930 5.80288 6.67895 14.09300 -0.001776 -0.006616 -0.008001 1.91588 18.94778 11.29345 0.015515 0.011091 -0.005067 5.74145 2.65851 18.85959 -0.009190 -0.005716 0.011674 7.85742 20.66353 9.18021 0.009445 -0.012209 -0.004017 -0.84150 17.43861 16.66871 0.013901 0.004021 0.011887 3.67497 22.64814 10.31141 0.006401 -0.002543 -0.002930 2.76730 15.69184 15.33306 -0.009676 -0.004541 -0.009991 4.74832 19.41190 14.09300 -0.001776 -0.006616 -0.008001 2.97044 6.21483 11.29345 0.015515 0.011091 -0.005067 4.68689 15.39146 18.85959 -0.009190 -0.005716 0.011674 1.75774 12.71564 19.00296 0.009144 -0.001858 -0.001751 0.21306 4.70565 16.66871 0.013901 0.004021 0.011887 3.82186 2.95889 15.33306 -0.009676 -0.004541 -0.009991 2.81230 -0.01731 19.00296 0.009144 -0.001858 -0.001751 1.61072 9.74404 10.32068 -0.008615 0.004836 -0.007314 7.70612 10.40056 11.15870 0.001534 -0.009740 0.002783 3.07520 6.00154 15.60400 0.010927 -0.001421 -0.007734 4.70777 19.66709 9.67976 -0.007041 -0.006042 -0.008185 2.79838 3.59667 18.36007 0.006189 -0.006254 -0.002632 0.55617 22.47700 10.32068 -0.008615 0.004836 -0.007314 5.95363 16.15258 15.48260 -0.005868 0.008020 0.008961 6.65156 23.13351 11.15870 0.001534 -0.009740 0.002783 -0.19600 14.95480 14.51531 -0.007362 -0.000531 0.018083 2.02065 18.73449 15.60400 0.010927 -0.001421 -0.007734 5.76233 6.93413 9.67976 -0.007041 -0.006042 -0.008185 1.74382 16.32963 18.36007 0.006189 -0.006254 -0.002632 4.40948 11.76964 20.04490 0.002959 0.029645 -0.026623 7.00819 3.41962 15.48260 -0.005868 0.008020 0.008961 0.85856 2.22185 14.51531 -0.007362 -0.000531 0.018083 3.35492 24.50259 20.04490 0.002959 0.029645 -0.026623 ----------------------------------------------------------------------------------- total drift: 0.098234 0.169989 -0.182468 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3018870075 eV energy without entropy= -1371.3018870075 energy(sigma->0) = -1371.30188701 d Force = 0.1105725E-01[ 0.693E-02, 0.152E-01] d Energy = 0.1093395E-01 0.123E-03 d Force =-0.7021127E+01[-0.698E+01,-0.706E+01] d Ewald =-0.7021115E+01-0.127E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010934 1 .order -0.011057 -0.015185 -0.006930 (g-gl).g = 0.417E-01 g.g = 0.453E-01 gl.gl = 0.446E-01 g(Force) = 0.453E-01 g(Stress)= 0.000E+00 ortho = 0.988E-03 gamma = 0.93551 trial = 0.32860 opt step = 0.60446 (harmonic = 0.60446) maximal distance =0.01444495 next E = -1371.304919 (d E = -0.01397) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.6871801E-02 (-0.3333225E+00) number of electron 1119.9999991 magnetization augmentation part 70.0757949 magnetization free energy = -0.135038907691E+04 energy without entropy= -0.135038907691E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6884319E-02 (-0.7755963E-02) number of electron 1119.9999991 magnetization augmentation part 70.0788684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9222 0.9222 free energy = -0.135039596123E+04 energy without entropy= -0.135039596123E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3956252E-03 (-0.1845253E-03) number of electron 1119.9999991 magnetization augmentation part 70.0773850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 1.0315 1.8775 free energy = -0.135039556561E+04 energy without entropy= -0.135039556561E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.8131257E-04 (-0.1422810E-03) number of electron 1119.9999991 magnetization augmentation part 70.0757786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 2.1629 0.9405 0.9405 free energy = -0.135039548429E+04 energy without entropy= -0.135039548429E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.1044024E-04 (-0.2317835E-04) number of electron 1119.9999991 magnetization augmentation part 70.0757786 magnetization free energy = -0.135039549473E+04 energy without entropy= -0.135039549473E+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 -43.4281 2 -42.7897 3 -43.4281 4 -42.7948 5 -42.9771 6 -42.9282 7 -42.8172 8 -42.7897 9 -42.6281 10 -42.7948 11 -42.9771 12 -43.0016 13 -42.9282 14 -42.8172 15 -42.6281 16 -43.0016 17 -98.1086 18 -98.9023 19 -98.7514 20 -98.0456 21 -98.1086 22 -98.6426 23 -98.8803 24 -98.9023 25 -98.7514 26 -98.0456 27 -98.8620 28 -98.6426 29 -98.8803 30 -98.6421 31 -98.8620 32 -98.6421 33 -77.7284 34 -77.9044 35 -77.9417 36 -77.2492 37 -78.8679 38 -77.7284 39 -78.2142 40 -78.5528 41 -78.4043 42 -78.4775 43 -77.5941 44 -78.4327 45 -78.4247 46 -77.3312 47 -78.5498 48 -78.0364 49 -77.8881 50 -77.9044 51 -78.3402 52 -78.4642 53 -77.9417 54 -78.3432 55 -78.6406 56 -78.4412 57 -78.3345 58 -77.7645 59 -77.2492 60 -77.9477 61 -78.1888 62 -78.8583 63 -78.7042 64 -78.8271 65 -78.7752 66 -78.6186 67 -78.4979 68 -77.9404 69 -78.8679 70 -79.1017 71 -79.4028 72 -78.6489 73 -78.7494 74 -78.9579 75 -77.9309 76 -78.2142 77 -78.5528 78 -78.2063 79 -78.4043 80 -78.4775 81 -77.5941 82 -78.4203 83 -78.4327 84 -78.4247 85 -77.3312 86 -78.4098 87 -78.5498 88 -78.0364 89 -77.8881 90 -78.5075 91 -78.3402 92 -78.4642 93 -78.2892 94 -78.3432 95 -78.6406 96 -78.3809 97 -78.4412 98 -78.3345 99 -77.7645 100 -78.3514 101 -77.9477 102 -78.1888 103 -77.9756 104 -78.8583 105 -78.8949 106 -78.4766 107 -78.5396 108 -78.7042 109 -78.8271 110 -78.7752 111 -78.6547 112 -78.6186 113 -78.4979 114 -77.9404 115 -78.8316 116 -79.1017 117 -79.4028 118 -79.3511 119 -78.6489 120 -78.7494 121 -78.9579 122 -78.6794 123 -77.9309 124 -78.6359 125 -78.2063 126 -78.4203 127 -78.4098 128 -78.5075 129 -78.2892 130 -78.3809 131 -78.3514 132 -77.9756 133 -78.8949 134 -78.4766 135 -78.5396 136 -78.6547 137 -78.8316 138 -79.3511 139 -78.6794 140 -78.6359 141 -42.6339 142 -42.1421 143 -42.0409 144 -42.5204 145 -41.9949 146 -42.1303 147 -41.4198 148 -41.7373 149 -42.1975 150 -42.7913 151 -41.9063 152 -41.9861 153 -41.6545 154 -42.3720 155 -41.8364 156 -41.2063 157 -42.6339 158 -42.6155 159 -42.7018 160 -42.1421 161 -42.3920 162 -42.8311 163 -41.7190 164 -42.1968 165 -42.9805 166 -42.1677 167 -42.1986 168 -41.7486 169 -41.5365 170 -41.9726 171 -42.0409 172 -42.6316 173 -42.5204 174 -42.4433 175 -41.5316 176 -42.6520 177 -42.1529 178 -40.8720 179 -41.9949 180 -42.1303 181 -41.4198 182 -41.7377 183 -41.7373 184 -42.1975 185 -42.7913 186 -42.1532 187 -41.9063 188 -41.9861 189 -41.6545 190 -41.9678 191 -42.3720 192 -41.8364 193 -41.2063 194 -42.2393 195 -42.6155 196 -42.7018 197 -42.9252 198 -42.3920 199 -42.8311 200 -42.8640 201 -41.7190 202 -42.1968 203 -42.9805 204 -42.2089 205 -42.1677 206 -42.1986 207 -41.7486 208 -42.0188 209 -41.5365 210 -42.2139 211 -41.9726 212 -42.1916 213 -42.6316 214 -42.4433 215 -41.5316 216 -42.6520 217 -42.1529 218 -40.8720 219 -41.7377 220 -42.1532 221 -41.9678 222 -42.2393 223 -42.9252 224 -42.8640 225 -42.2089 226 -42.0188 227 -42.2139 228 -42.1916 229 -39.3713 230 -38.5874 231 -38.8534 232 -38.6919 233 -38.8014 234 -39.3713 235 -39.0496 236 -38.5874 237 -38.8008 238 -38.8534 239 -38.6919 240 -38.8014 241 -38.8306 242 -39.0496 243 -38.8008 244 -38.8306 245 -96.6271 246 -96.4042 247 -97.1088 248 -96.8246 249 -96.6564 250 -96.6271 251 -97.4172 252 -96.4042 253 -96.9717 254 -97.1088 255 -96.8246 256 -96.6564 257 -96.1636 258 -97.4172 259 -96.9717 260 -96.1636 E-fermi : -3.4284 XC(G=0): -4.1993 alpha+bet : -3.4415 Fermi energy: -3.4283741867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0724 2.00000 2 -32.0724 2.00000 3 -31.7671 2.00000 4 -31.7671 2.00000 5 -31.5822 2.00000 6 -31.5822 2.00000 7 -31.5595 2.00000 8 -31.5595 2.00000 9 -31.5363 2.00000 10 -31.5363 2.00000 11 -31.5275 2.00000 12 -31.5275 2.00000 13 -31.4177 2.00000 14 -31.4177 2.00000 15 -31.3114 2.00000 16 -31.3114 2.00000 17 -27.3220 2.00000 18 -27.3220 2.00000 19 -27.3095 2.00000 20 -27.3095 2.00000 21 -27.2342 2.00000 22 -27.2342 2.00000 23 -27.0889 2.00000 24 -27.0889 2.00000 25 -27.0681 2.00000 26 -27.0681 2.00000 27 -26.9862 2.00000 28 -26.9862 2.00000 29 -26.4487 2.00000 30 -26.4487 2.00000 31 -26.4015 2.00000 32 -26.4015 2.00000 33 -24.0345 2.00000 34 -24.0345 2.00000 35 -24.0009 2.00000 36 -24.0009 2.00000 37 -23.8628 2.00000 38 -23.8627 2.00000 39 -23.6494 2.00000 40 -23.6469 2.00000 41 -23.6222 2.00000 42 -23.6196 2.00000 43 -23.5617 2.00000 44 -23.5603 2.00000 45 -23.5281 2.00000 46 -23.5253 2.00000 47 -23.4839 2.00000 48 -23.4818 2.00000 49 -23.4530 2.00000 50 -23.4530 2.00000 51 -23.4305 2.00000 52 -23.4296 2.00000 53 -23.4241 2.00000 54 -23.4230 2.00000 55 -23.3995 2.00000 56 -23.3995 2.00000 57 -23.3848 2.00000 58 -23.3843 2.00000 59 -23.3213 2.00000 60 -23.3210 2.00000 61 -23.3050 2.00000 62 -23.3050 2.00000 63 -23.2577 2.00000 64 -23.2576 2.00000 65 -23.2551 2.00000 66 -23.2550 2.00000 67 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0.004815 6.49136 17.31332 8.35573 0.027685 0.023909 -0.020073 1.38563 5.33467 20.69063 -0.030271 0.007482 -0.013076 8.70690 0.30855 10.49322 -0.040972 0.010844 0.017448 7.65312 10.72667 13.59361 -0.049450 -0.018915 0.002906 -0.80715 14.95222 11.31733 0.039593 0.009116 0.005837 7.15943 0.26571 10.81069 0.060420 0.062697 -0.030857 6.10770 10.81933 13.49049 -0.016214 0.016571 0.021599 0.16395 13.96398 12.14298 -0.009596 0.082189 -0.070634 1.07299 8.49729 11.80065 0.007447 0.009568 -0.003499 6.68536 17.10029 13.82988 -0.013918 -0.016846 0.027187 0.53402 1.10781 21.23281 -0.002393 -0.020645 -0.056518 1.29339 8.37734 13.33901 -0.018924 -0.005112 -0.026333 6.34981 16.98781 12.30634 -0.015648 0.000918 -0.004109 0.74810 2.55769 20.66307 0.020415 0.057604 -0.050593 2.36928 8.19716 9.07274 0.041534 -0.044885 -0.020029 3.37245 7.17431 8.41925 -0.008292 0.035327 -0.010918 0.62592 24.33956 11.54243 0.003215 0.028719 0.022945 5.79620 14.28376 13.74039 -0.014936 -0.013099 -0.004621 0.28494 24.40169 13.05983 -0.001670 0.010888 0.008818 6.16282 12.76927 13.94509 0.054235 -0.016566 -0.013458 5.06018 19.15433 18.41767 -0.018478 0.022382 -0.017532 0.01210 21.53852 19.56747 -0.038469 -0.018761 0.021106 4.76437 20.71134 18.49155 -0.041906 0.050525 0.002327 0.17025 19.95169 19.96806 -0.000748 -0.019611 -0.016052 5.95637 19.94759 11.28826 0.005028 -0.010681 0.005725 1.80774 5.45238 14.11733 0.000736 -0.003177 -0.008838 5.87470 13.00179 20.39697 -0.010793 -0.020289 -0.000349 0.54022 14.95421 17.76463 0.002230 0.027476 -0.010318 6.67672 21.24042 11.84820 0.011460 -0.012277 -0.006509 1.00301 4.16496 13.65101 0.025489 0.023925 0.006621 6.36040 14.41723 21.03354 0.009718 0.020447 -0.023815 -0.26828 14.35319 16.53041 0.010270 0.004060 -0.025955 1.58166 20.54970 16.49186 0.012587 0.022296 0.031570 6.11455 4.87600 8.88842 0.021921 -0.003348 -0.008785 1.45643 18.27089 19.66479 -0.016688 -0.000055 0.041408 4.80000 10.32459 18.36590 0.009592 0.005240 -0.024541 0.33517 20.81629 17.37788 -0.029852 -0.018301 0.004815 7.54592 4.58037 8.35573 0.027685 0.023909 -0.020073 0.33107 18.06762 20.69063 -0.030271 0.007482 -0.013076 6.27358 9.83011 18.44507 0.015061 0.002546 -0.001913 6.59856 23.45962 13.59361 -0.049450 -0.018915 0.002906 0.24741 2.21926 11.31733 0.039593 0.009116 0.005837 -0.39372 11.91791 15.37564 -0.049581 -0.029112 0.006705 5.05314 23.55229 13.49049 -0.016214 0.016571 0.021599 1.21851 1.23102 12.14298 -0.009596 0.082189 -0.070634 0.97856 12.60706 14.99872 -0.077978 0.008809 0.010413 0.01843 21.23025 11.80065 0.007447 0.009568 -0.003499 7.73992 4.36734 13.82988 -0.013918 -0.016846 0.027187 -0.52053 13.84076 21.23281 -0.002393 -0.020645 -0.056518 6.54071 14.59159 16.74740 -0.007910 0.025612 -0.046691 0.23883 21.11029 13.33901 -0.018924 -0.005112 -0.026333 7.40436 4.25486 12.30634 -0.015648 0.000918 -0.004109 -0.30646 15.29064 20.66307 0.020415 0.057604 -0.050593 6.15362 13.07747 16.96291 0.030576 0.035051 0.029896 1.31472 20.93011 9.07274 0.041534 -0.044885 -0.020029 5.02908 17.50162 16.78920 0.013369 -0.002675 -0.009339 2.31789 19.90727 8.41925 -0.008292 0.035327 -0.010918 3.60095 18.09050 17.12471 0.032503 -0.006619 0.025527 6.85076 1.55081 13.74039 -0.014936 -0.013099 -0.004621 7.21738 0.03631 13.94509 0.054235 -0.016566 -0.013458 6.11474 6.42137 18.41767 -0.018478 0.022382 -0.017532 1.06666 8.80556 19.56747 -0.038469 -0.018761 0.021106 5.81892 7.97839 18.49155 -0.041906 0.050525 0.002327 1.22481 7.21873 19.96806 -0.000748 -0.019611 -0.016052 1.59478 2.22126 17.76463 0.002230 0.027476 -0.010318 0.78628 1.62024 16.53041 0.010270 0.004060 -0.025955 3.74544 23.05754 18.36590 0.009592 0.005240 -0.024541 5.21902 22.56306 18.44507 0.015061 0.002546 -0.001913 -1.44828 24.65086 15.37564 -0.049581 -0.029112 0.006705 -0.07600 25.34002 14.99872 -0.077978 0.008809 0.010413 7.59527 1.85864 16.74740 -0.007910 0.025612 -0.046691 7.20818 0.34452 16.96291 0.030576 0.035051 0.029896 6.08364 4.76867 16.78920 0.013369 -0.002675 -0.009339 4.65551 5.35755 17.12471 0.032503 -0.006619 0.025527 8.91472 7.92857 9.18101 0.009516 -0.011913 -0.007231 4.73086 9.91415 10.31190 0.007951 -0.000790 -0.003199 5.80379 6.67918 14.09313 -0.004573 -0.009294 -0.013166 1.91731 18.94703 11.29456 0.012844 0.014548 -0.006455 5.74118 2.65593 18.85895 -0.009993 -0.004516 0.009671 7.86016 20.66153 9.18101 0.009516 -0.011913 -0.007231 -0.84077 17.43918 16.67006 0.014238 0.003906 0.011390 3.67631 22.64711 10.31190 0.007951 -0.000790 -0.003199 2.76849 15.69207 15.33434 -0.006155 -0.005617 -0.010693 4.74923 19.41213 14.09313 -0.004573 -0.009294 -0.013166 2.97187 6.21408 11.29456 0.012844 0.014548 -0.006455 4.68662 15.38889 18.85895 -0.009993 -0.004516 0.009671 1.75839 12.71595 19.00371 0.010715 -0.000387 -0.003029 0.21379 4.70623 16.67006 0.014238 0.003906 0.011390 3.82305 2.95912 15.33434 -0.006155 -0.005617 -0.010693 2.81295 -0.01701 19.00371 0.010715 -0.000387 -0.003029 1.61186 9.74623 10.32084 -0.010248 0.004219 -0.006790 7.70782 10.40039 11.15975 0.000850 -0.007888 0.004230 3.07628 6.00137 15.60529 0.009527 0.000859 -0.007520 4.70761 19.66598 9.67866 -0.006475 -0.006596 -0.007523 2.79789 3.59610 18.36156 0.008643 -0.002376 -0.001532 0.55730 22.47918 10.32084 -0.010248 0.004219 -0.006790 5.95427 16.15378 15.48379 -0.005786 0.011034 0.007802 6.65326 23.13335 11.15975 0.000850 -0.007888 0.004230 -0.19386 14.95611 14.51493 -0.008842 -0.000143 0.013463 2.02172 18.73433 15.60529 0.009527 0.000859 -0.007520 5.76217 6.93302 9.67866 -0.006475 -0.006596 -0.007523 1.74333 16.32906 18.36156 0.008643 -0.002376 -0.001532 4.41169 11.77354 20.04393 -0.003834 0.025045 -0.029310 7.00883 3.42082 15.48379 -0.005786 0.011034 0.007802 0.86070 2.22316 14.51493 -0.008842 -0.000143 0.013463 3.35713 24.50650 20.04393 -0.003834 0.025045 -0.029310 ----------------------------------------------------------------------------------- total drift: 0.115023 0.108168 -0.136414 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3044140267 eV energy without entropy= -1371.3044140267 energy(sigma->0) = -1371.30441403 d Force = 0.2631936E-02[-0.553E-03, 0.582E-02] d Energy = 0.2527019E-02 0.105E-03 d Force =-0.5837176E+01[-0.581E+01,-0.586E+01] d Ewald =-0.5837166E+01-0.108E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5317690E-02 (-0.6041224E+00) number of electron 1120.0000010 magnetization augmentation part 70.0709692 magnetization free energy = -0.135039016660E+04 energy without entropy= -0.135039016660E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1250779E-01 (-0.1384790E-01) number of electron 1120.0000010 magnetization augmentation part 70.0754128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 0.9152 free energy = -0.135040267439E+04 energy without entropy= -0.135040267439E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.7221761E-03 (-0.2953059E-03) number of electron 1120.0000010 magnetization augmentation part 70.0726434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5009 1.0427 1.9591 free energy = -0.135040195222E+04 energy without entropy= -0.135040195222E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1902462E-03 (-0.2584858E-03) number of electron 1120.0000010 magnetization augmentation part 70.0698846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 2.1728 0.9408 0.9408 free energy = -0.135040176197E+04 energy without entropy= -0.135040176197E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7824914E-05 (-0.4574262E-04) number of electron 1120.0000010 magnetization augmentation part 70.0698846 magnetization free energy = -0.135040176980E+04 energy without entropy= -0.135040176980E+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 -43.4296 2 -42.7922 3 -43.4296 4 -42.7955 5 -42.9683 6 -42.9319 7 -42.8198 8 -42.7922 9 -42.6233 10 -42.7955 11 -42.9683 12 -42.9993 13 -42.9319 14 -42.8198 15 -42.6233 16 -42.9993 17 -98.1065 18 -98.9086 19 -98.7547 20 -98.0582 21 -98.1065 22 -98.6549 23 -98.8857 24 -98.9086 25 -98.7547 26 -98.0582 27 -98.8654 28 -98.6549 29 -98.8857 30 -98.6427 31 -98.8654 32 -98.6427 33 -77.7133 34 -77.9105 35 -77.9253 36 -77.2718 37 -78.8684 38 -77.7133 39 -78.2095 40 -78.5565 41 -78.4060 42 -78.4745 43 -77.6074 44 -78.4380 45 -78.4288 46 -77.3499 47 -78.5575 48 -78.0331 49 -77.9011 50 -77.9105 51 -78.3556 52 -78.4719 53 -77.9253 54 -78.3468 55 -78.6363 56 -78.4498 57 -78.3402 58 -77.7609 59 -77.2718 60 -77.9715 61 -78.1970 62 -78.8509 63 -78.7051 64 -78.8326 65 -78.7762 66 -78.6203 67 -78.4943 68 -77.9461 69 -78.8684 70 -79.0952 71 -79.4064 72 -78.6524 73 -78.7483 74 -78.9476 75 -77.9387 76 -78.2095 77 -78.5565 78 -78.2098 79 -78.4060 80 -78.4745 81 -77.6074 82 -78.4182 83 -78.4380 84 -78.4288 85 -77.3500 86 -78.4171 87 -78.5575 88 -78.0331 89 -77.9011 90 -78.5143 91 -78.3556 92 -78.4719 93 -78.2890 94 -78.3468 95 -78.6363 96 -78.3716 97 -78.4498 98 -78.3402 99 -77.7609 100 -78.3505 101 -77.9715 102 -78.1970 103 -77.9793 104 -78.8509 105 -78.8992 106 -78.4782 107 -78.5365 108 -78.7051 109 -78.8326 110 -78.7762 111 -78.6529 112 -78.6203 113 -78.4943 114 -77.9461 115 -78.8310 116 -79.0952 117 -79.4064 118 -79.3464 119 -78.6524 120 -78.7483 121 -78.9476 122 -78.6732 123 -77.9387 124 -78.6387 125 -78.2098 126 -78.4182 127 -78.4171 128 -78.5143 129 -78.2890 130 -78.3716 131 -78.3505 132 -77.9793 133 -78.8992 134 -78.4782 135 -78.5365 136 -78.6529 137 -78.8310 138 -79.3464 139 -78.6732 140 -78.6387 141 -42.6302 142 -42.1471 143 -42.0370 144 -42.5148 145 -41.9958 146 -42.1362 147 -41.4367 148 -41.7371 149 -42.2016 150 -42.8015 151 -41.9112 152 -41.9875 153 -41.6518 154 -42.3697 155 -41.8331 156 -41.1984 157 -42.6302 158 -42.6156 159 -42.7006 160 -42.1471 161 -42.3844 162 -42.8543 163 -41.7197 164 -42.1943 165 -42.9748 166 -42.1709 167 -42.1942 168 -41.7381 169 -41.5491 170 -41.9674 171 -42.0370 172 -42.6460 173 -42.5148 174 -42.4326 175 -41.5345 176 -42.6560 177 -42.1434 178 -40.8543 179 -41.9958 180 -42.1362 181 -41.4367 182 -41.7359 183 -41.7371 184 -42.2016 185 -42.8015 186 -42.1511 187 -41.9112 188 -41.9875 189 -41.6518 190 -41.9728 191 -42.3697 192 -41.8331 193 -41.1984 194 -42.2384 195 -42.6156 196 -42.7006 197 -42.9017 198 -42.3844 199 -42.8543 200 -42.8705 201 -41.7197 202 -42.1943 203 -42.9748 204 -42.1958 205 -42.1709 206 -42.1942 207 -41.7381 208 -42.0184 209 -41.5491 210 -42.2164 211 -41.9674 212 -42.2015 213 -42.6460 214 -42.4326 215 -41.5345 216 -42.6560 217 -42.1434 218 -40.8543 219 -41.7359 220 -42.1511 221 -41.9728 222 -42.2384 223 -42.9017 224 -42.8705 225 -42.1958 226 -42.0184 227 -42.2164 228 -42.2015 229 -39.3681 230 -38.5949 231 -38.8561 232 -38.6980 233 -38.8074 234 -39.3681 235 -39.0516 236 -38.5949 237 -38.8022 238 -38.8561 239 -38.6980 240 -38.8074 241 -38.8305 242 -39.0516 243 -38.8022 244 -38.8305 245 -96.6277 246 -96.4058 247 -97.1117 248 -96.8235 249 -96.6600 250 -96.6277 251 -97.4169 252 -96.4058 253 -96.9756 254 -97.1117 255 -96.8235 256 -96.6600 257 -96.1606 258 -97.4169 259 -96.9756 260 -96.1606 E-fermi : -3.4303 XC(G=0): -4.1996 alpha+bet : -3.4415 Fermi energy: -3.4303198732 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0693 2.00000 2 -32.0693 2.00000 3 -31.7691 2.00000 4 -31.7691 2.00000 5 -31.5851 2.00000 6 -31.5851 2.00000 7 -31.5595 2.00000 8 -31.5595 2.00000 9 -31.5387 2.00000 10 -31.5387 2.00000 11 -31.5324 2.00000 12 -31.5324 2.00000 13 -31.4236 2.00000 14 -31.4236 2.00000 15 -31.3189 2.00000 16 -31.3189 2.00000 17 -27.3263 2.00000 18 -27.3263 2.00000 19 -27.3045 2.00000 20 -27.3045 2.00000 21 -27.2354 2.00000 22 -27.2354 2.00000 23 -27.0804 2.00000 24 -27.0804 2.00000 25 -27.0626 2.00000 26 -27.0626 2.00000 27 -26.9805 2.00000 28 -26.9805 2.00000 29 -26.4592 2.00000 30 -26.4592 2.00000 31 -26.4021 2.00000 32 -26.4021 2.00000 33 -24.0309 2.00000 34 -24.0309 2.00000 35 -24.0087 2.00000 36 -24.0087 2.00000 37 -23.8617 2.00000 38 -23.8616 2.00000 39 -23.6421 2.00000 40 -23.6384 2.00000 41 -23.6228 2.00000 42 -23.6191 2.00000 43 -23.5605 2.00000 44 -23.5589 2.00000 45 -23.5291 2.00000 46 -23.5261 2.00000 47 -23.4798 2.00000 48 -23.4776 2.00000 49 -23.4506 2.00000 50 -23.4506 2.00000 51 -23.4279 2.00000 52 -23.4270 2.00000 53 -23.4253 2.00000 54 -23.4239 2.00000 55 -23.4005 2.00000 56 -23.3999 2.00000 57 -23.3879 2.00000 58 -23.3869 2.00000 59 -23.3233 2.00000 60 -23.3230 2.00000 61 -23.3144 2.00000 62 -23.3143 2.00000 63 -23.2558 2.00000 64 -23.2557 2.00000 65 -23.2518 2.00000 66 -23.2518 2.00000 67 -23.2316 2.00000 68 -23.2313 2.00000 69 -23.1819 2.00000 70 -23.1816 2.00000 71 -23.1231 2.00000 72 -23.1230 2.00000 73 -23.1016 2.00000 74 -23.1015 2.00000 75 -23.0893 2.00000 76 -23.0889 2.00000 77 -23.0739 2.00000 78 -23.0730 2.00000 79 -23.0336 2.00000 80 -23.0333 2.00000 81 -23.0266 2.00000 82 -23.0261 2.00000 83 -23.0223 2.00000 84 -23.0222 2.00000 85 -22.9989 2.00000 86 -22.9987 2.00000 87 -22.9626 2.00000 88 -22.9620 2.00000 89 -22.9479 2.00000 90 -22.9478 2.00000 91 -22.9154 2.00000 92 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-.112E-01 0.968E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.47985 15.16949 10.18167 0.002509 0.022335 -0.024530 -0.38690 6.32726 12.72389 -0.013916 -0.007329 -0.010984 2.53441 2.43653 10.18167 0.002509 0.022335 -0.024530 1.45272 10.13147 15.93174 0.029397 -0.003913 0.022267 5.99308 15.33550 9.85405 -0.008443 -0.016588 -0.026391 8.39584 7.57873 18.86159 0.027184 0.019839 0.024806 3.71814 12.78811 12.81776 -0.011185 -0.045569 -0.014599 -1.44145 19.06021 12.72389 -0.013916 -0.007329 -0.010984 7.99347 13.97206 18.88360 -0.012963 -0.053868 -0.019408 0.39816 22.86442 15.93174 0.029397 -0.003913 0.022267 7.04764 2.60254 9.85405 -0.008443 -0.016588 -0.026391 6.14910 10.21156 15.96662 0.001249 0.027377 0.007072 7.34128 20.31169 18.86159 0.027184 0.019839 0.024806 4.77270 0.05515 12.81776 -0.011185 -0.045569 -0.014599 9.04803 1.23911 18.88360 -0.012963 -0.053868 -0.019408 5.09454 22.94452 15.96662 0.001249 0.027377 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-0.010698 0.004613 0.75400 18.18767 14.11782 0.004589 -0.003086 -0.006240 6.93370 0.27326 20.39961 -0.036899 -0.046288 -0.001641 7.73165 8.50701 11.84774 0.010691 -0.012366 -0.008313 -0.04882 16.89970 13.65057 0.024571 0.025763 0.007022 7.41572 1.69311 21.02463 -0.003809 0.062500 0.017916 2.63660 7.81611 16.49289 0.021391 0.013969 0.023642 5.06232 17.60777 8.88538 0.012897 0.003327 -0.005072 2.50983 5.53676 19.66616 -0.029718 0.012100 0.060125 1.39052 8.08403 17.37906 -0.008176 -0.004118 -0.004170 6.49324 17.31174 8.35349 0.035724 0.020878 -0.018506 1.38381 5.33267 20.69296 -0.004963 0.041210 -0.031245 8.70847 0.30987 10.49378 -0.050305 0.020576 0.017562 7.64836 10.73034 13.58747 -0.018707 -0.028870 -0.020208 -0.80929 14.95309 11.31305 0.033056 0.012143 0.005943 7.16069 0.26392 10.80926 0.062231 0.066162 -0.032885 6.10237 10.82207 13.49207 -0.003619 0.014795 0.027709 0.15732 13.96585 12.14309 0.000719 0.047068 -0.002914 1.07349 8.49964 11.79952 0.006783 0.007817 -0.003475 6.68563 17.10117 13.82983 -0.012688 -0.012762 0.019513 0.53049 1.10563 21.23016 -0.008483 -0.012703 -0.036443 1.29290 8.37731 13.33786 -0.016457 -0.000623 -0.025176 6.35083 16.98742 12.30596 -0.011332 0.007153 0.001020 0.74873 2.55811 20.66171 0.020914 0.023134 -0.037106 2.36731 8.19831 9.07616 0.026884 -0.009307 -0.007614 3.36282 7.17439 8.41546 -0.060440 0.031447 0.004689 0.62455 24.33923 11.54309 -0.004168 0.015083 0.022175 5.79563 14.28387 13.73659 -0.012983 0.023272 0.005106 0.28408 24.40192 13.06232 -0.002955 0.005349 -0.002199 6.16174 12.77035 13.94637 0.030575 0.009080 -0.043284 5.05857 19.15507 18.41892 -0.016786 0.009652 -0.020989 0.01208 21.53853 19.56729 -0.027943 0.004335 0.017552 4.76418 20.71221 18.49016 -0.015577 0.026979 0.020274 0.17130 19.95095 19.96741 -0.031301 0.002453 -0.020088 5.95672 19.94705 11.28690 0.005580 -0.010698 0.004613 1.80856 5.45472 14.11782 0.004589 -0.003086 -0.006240 5.87914 13.00621 20.39961 -0.036899 -0.046288 -0.001641 0.54002 14.95494 17.76448 0.001293 0.022083 -0.015352 6.67710 21.23997 11.84774 0.010691 -0.012366 -0.008313 1.00574 4.16675 13.65057 0.024571 0.025763 0.007022 6.36116 14.42607 21.02463 -0.003809 0.062500 0.017916 -0.26726 14.35309 16.52899 0.012807 0.006141 -0.015656 1.58204 20.54907 16.49289 0.021391 0.013969 0.023642 6.11687 4.87481 8.88538 0.012897 0.003327 -0.005072 1.45527 18.26972 19.66616 -0.029718 0.012100 0.060125 4.80029 10.32666 18.36453 -0.001983 0.014872 -0.019725 0.33596 20.81698 17.37906 -0.008176 -0.004118 -0.004170 7.54780 4.57879 8.35349 0.035724 0.020878 -0.018506 0.32925 18.06563 20.69296 -0.004963 0.041210 -0.031245 6.27320 9.83188 18.44522 0.012433 0.002523 -0.005268 6.59380 23.46329 13.58747 -0.018707 -0.028870 -0.020208 0.24527 2.22013 11.31305 0.033056 0.012143 0.005943 -0.39670 11.90894 15.38364 -0.015649 -0.037480 -0.010698 5.04781 23.55502 13.49207 -0.003619 0.014795 0.027709 1.21188 1.23290 12.14309 0.000719 0.047068 -0.002914 0.96820 12.61028 15.00161 -0.068085 0.027259 0.010278 0.01893 21.23259 11.79952 0.006783 0.007817 -0.003475 7.74019 4.36822 13.82983 -0.012688 -0.012762 0.019513 -0.52407 13.83858 21.23016 -0.008483 -0.012703 -0.036443 6.54279 14.59264 16.74571 -0.008418 -0.002050 -0.027974 0.23834 21.11027 13.33786 -0.016457 -0.000623 -0.025176 7.40538 4.25447 12.30596 -0.011332 0.007153 0.001020 -0.30583 15.29107 20.66171 0.020914 0.023134 -0.037106 6.15406 13.07809 16.96268 0.018028 0.016126 0.013447 1.31275 20.93127 9.07616 0.026884 -0.009307 -0.007614 5.02986 17.50366 16.79262 0.009801 -0.003009 -0.009643 2.30826 19.90734 8.41546 -0.060440 0.031447 0.004689 3.60070 18.09015 17.12683 0.007574 -0.000790 0.013182 6.85018 1.55091 13.73659 -0.012983 0.023272 0.005106 7.21630 0.03740 13.94637 0.030575 0.009080 -0.043284 6.11313 6.42212 18.41892 -0.016786 0.009652 -0.020989 1.06664 8.80558 19.56729 -0.027943 0.004335 0.017552 5.81874 7.97925 18.49016 -0.015577 0.026979 0.020274 1.22586 7.21799 19.96741 -0.031301 0.002453 -0.020088 1.59458 2.22198 17.76448 0.001293 0.022083 -0.015352 0.78730 1.62014 16.52899 0.012807 0.006141 -0.015656 3.74573 23.05962 18.36453 -0.001983 0.014872 -0.019725 5.21864 22.56484 18.44522 0.012433 0.002523 -0.005268 -1.45126 24.64189 15.38364 -0.015649 -0.037480 -0.010698 -0.08636 25.34323 15.00161 -0.068085 0.027259 0.010278 7.59735 1.85969 16.74571 -0.008418 -0.002050 -0.027974 7.20862 0.34514 16.96268 0.018028 0.016126 0.013447 6.08442 4.77071 16.79262 0.009801 -0.003009 -0.009643 4.65526 5.35720 17.12683 0.007574 -0.000790 0.013182 8.91841 7.92580 9.18192 0.007321 -0.011673 -0.008714 4.73273 9.91281 10.31249 0.008342 0.000461 -0.006036 5.80490 6.67932 14.09309 -0.003112 -0.009810 -0.011412 1.91936 18.94632 11.29588 0.009340 0.012508 -0.010900 5.74066 2.65254 18.85829 -0.010706 -0.000372 0.008576 7.86385 20.65875 9.18192 0.007321 -0.011673 -0.008714 -0.83957 17.43998 16.67200 0.011362 0.002643 0.011965 3.67817 22.64576 10.31249 0.008342 0.000461 -0.006036 2.76991 15.69228 15.33582 -0.007245 -0.004914 -0.011551 4.75034 19.41227 14.09309 -0.003112 -0.009810 -0.011412 2.97392 6.21337 11.29588 0.009340 0.012508 -0.010900 4.68611 15.38549 18.85829 -0.010706 -0.000372 0.008576 1.75940 12.71633 19.00462 0.008493 0.000858 -0.002183 0.21499 4.70703 16.67200 0.011362 0.002643 0.011965 3.82447 2.95932 15.33582 -0.007245 -0.004914 -0.011551 2.81396 -0.01662 19.00462 0.008493 0.000858 -0.002183 1.61314 9.74912 10.32093 -0.009102 0.005625 -0.004294 7.71002 10.40005 11.16118 0.000047 -0.006426 0.004443 3.07783 6.00118 15.60683 0.007602 0.001220 -0.008897 4.70729 19.66444 9.67712 -0.007060 -0.004654 -0.005989 2.79740 3.59533 18.36346 0.010925 0.000112 0.000051 0.55858 22.48207 10.32093 -0.009102 0.005625 -0.004294 5.95501 16.15551 15.48545 -0.003946 0.014483 0.007816 6.65546 23.13300 11.16118 0.000047 -0.006426 0.004443 -0.19126 14.95779 14.51466 -0.008733 0.000189 0.010560 2.02327 18.73413 15.60683 0.007602 0.001220 -0.008897 5.76185 6.93148 9.67712 -0.007060 -0.004654 -0.005989 1.74285 16.32828 18.36346 0.010925 0.000112 0.000051 4.41447 11.77899 20.04217 -0.005653 0.024371 -0.028306 7.00956 3.42255 15.48545 -0.003946 0.014483 0.007816 0.86330 2.22484 14.51466 -0.008733 0.000189 0.010560 3.35991 24.51195 20.04217 -0.005653 0.024371 -0.028306 ----------------------------------------------------------------------------------- total drift: 0.036380 0.009216 -0.151570 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3153828182 eV energy without entropy= -1371.3153828182 energy(sigma->0) = -1371.31538282 d Force = 0.1097536E-01[ 0.728E-02, 0.147E-01] d Energy = 0.1096879E-01 0.657E-05 d Force =-0.5418402E+01[-0.537E+01,-0.547E+01] d Ewald =-0.5418401E+01-0.116E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010969 1 .order -0.010975 -0.014673 -0.007278 (g-gl).g = 0.454E-01 g.g = 0.434E-01 gl.gl = 0.453E-01 g(Force) = 0.434E-01 g(Stress)= 0.000E+00 ortho =-0.201E-02 gamma = 1.00280 trial = 0.35414 opt step = 0.70267 (harmonic = 0.70267) maximal distance =0.01753214 next E = -1371.318971 (d E = -0.01456) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1264646E-01 (-0.5848477E+00) number of electron 1120.0000023 magnetization augmentation part 70.0650119 magnetization free energy = -0.135038911551E+04 energy without entropy= -0.135038911551E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1214863E-01 (-0.1346562E-01) number of electron 1120.0000023 magnetization augmentation part 70.0695104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9186 0.9186 free energy = -0.135040126414E+04 energy without entropy= -0.135040126414E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.6974001E-03 (-0.2866140E-03) number of electron 1120.0000023 magnetization augmentation part 70.0667837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5025 1.0406 1.9643 free energy = -0.135040056674E+04 energy without entropy= -0.135040056674E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1838173E-03 (-0.2489198E-03) number of electron 1120.0000023 magnetization augmentation part 70.0639916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 2.1815 0.9408 0.9408 free energy = -0.135040038293E+04 energy without entropy= -0.135040038293E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1080825E-04 (-0.4443329E-04) number of electron 1120.0000023 magnetization augmentation part 70.0639916 magnetization free energy = -0.135040039373E+04 energy without entropy= -0.135040039373E+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 -43.4293 2 -42.7952 3 -43.4293 4 -42.7958 5 -42.9580 6 -42.9363 7 -42.8226 8 -42.7952 9 -42.6172 10 -42.7958 11 -42.9580 12 -42.9964 13 -42.9363 14 -42.8226 15 -42.6172 16 -42.9964 17 -98.1039 18 -98.9148 19 -98.7567 20 -98.0705 21 -98.1039 22 -98.6670 23 -98.8903 24 -98.9148 25 -98.7567 26 -98.0705 27 -98.8681 28 -98.6670 29 -98.8903 30 -98.6430 31 -98.8681 32 -98.6430 33 -77.6983 34 -77.9164 35 -77.9089 36 -77.2932 37 -78.8679 38 -77.6983 39 -78.2052 40 -78.5597 41 -78.4075 42 -78.4707 43 -77.6205 44 -78.4428 45 -78.4324 46 -77.3683 47 -78.5656 48 -78.0291 49 -77.9134 50 -77.9164 51 -78.3711 52 -78.4786 53 -77.9089 54 -78.3507 55 -78.6320 56 -78.4588 57 -78.3452 58 -77.7585 59 -77.2932 60 -77.9946 61 -78.2047 62 -78.8431 63 -78.7063 64 -78.8380 65 -78.7774 66 -78.6222 67 -78.4900 68 -77.9521 69 -78.8679 70 -79.0880 71 -79.4085 72 -78.6562 73 -78.7471 74 -78.9363 75 -77.9485 76 -78.2052 77 -78.5597 78 -78.2132 79 -78.4075 80 -78.4707 81 -77.6205 82 -78.4165 83 -78.4428 84 -78.4324 85 -77.3683 86 -78.4239 87 -78.5656 88 -78.0291 89 -77.9134 90 -78.5202 91 -78.3711 92 -78.4786 93 -78.2883 94 -78.3507 95 -78.6320 96 -78.3632 97 -78.4588 98 -78.3452 99 -77.7585 100 -78.3491 101 -77.9946 102 -78.2047 103 -77.9822 104 -78.8431 105 -78.9032 106 -78.4799 107 -78.5337 108 -78.7063 109 -78.8380 110 -78.7774 111 -78.6508 112 -78.6222 113 -78.4900 114 -77.9521 115 -78.8302 116 -79.0880 117 -79.4085 118 -79.3404 119 -78.6562 120 -78.7471 121 -78.9363 122 -78.6669 123 -77.9485 124 -78.6421 125 -78.2132 126 -78.4165 127 -78.4239 128 -78.5202 129 -78.2883 130 -78.3632 131 -78.3491 132 -77.9822 133 -78.9032 134 -78.4799 135 -78.5337 136 -78.6508 137 -78.8302 138 -79.3404 139 -78.6669 140 -78.6421 141 -42.6254 142 -42.1513 143 -42.0331 144 -42.5087 145 -41.9974 146 -42.1424 147 -41.4522 148 -41.7373 149 -42.2060 150 -42.8081 151 -41.9163 152 -41.9876 153 -41.6498 154 -42.3673 155 -41.8284 156 -41.1913 157 -42.6254 158 -42.6147 159 -42.6974 160 -42.1513 161 -42.3762 162 -42.8757 163 -41.7214 164 -42.1917 165 -42.9673 166 -42.1746 167 -42.1895 168 -41.7266 169 -41.5635 170 -41.9630 171 -42.0331 172 -42.6602 173 -42.5087 174 -42.4217 175 -41.5380 176 -42.6608 177 -42.1344 178 -40.8378 179 -41.9974 180 -42.1424 181 -41.4522 182 -41.7336 183 -41.7373 184 -42.2060 185 -42.8081 186 -42.1483 187 -41.9163 188 -41.9876 189 -41.6498 190 -41.9777 191 -42.3673 192 -41.8284 193 -41.1913 194 -42.2373 195 -42.6147 196 -42.6974 197 -42.8760 198 -42.3762 199 -42.8757 200 -42.8746 201 -41.7214 202 -42.1917 203 -42.9673 204 -42.1820 205 -42.1746 206 -42.1895 207 -41.7266 208 -42.0172 209 -41.5635 210 -42.2191 211 -41.9630 212 -42.2119 213 -42.6602 214 -42.4217 215 -41.5380 216 -42.6608 217 -42.1344 218 -40.8378 219 -41.7336 220 -42.1483 221 -41.9777 222 -42.2373 223 -42.8760 224 -42.8746 225 -42.1820 226 -42.0172 227 -42.2191 228 -42.2119 229 -39.3656 230 -38.6044 231 -38.8596 232 -38.7054 233 -38.8134 234 -39.3656 235 -39.0537 236 -38.6044 237 -38.8040 238 -38.8596 239 -38.7054 240 -38.8134 241 -38.8300 242 -39.0537 243 -38.8040 244 -38.8300 245 -96.6296 246 -96.4078 247 -97.1151 248 -96.8229 249 -96.6635 250 -96.6296 251 -97.4163 252 -96.4078 253 -96.9790 254 -97.1151 255 -96.8229 256 -96.6635 257 -96.1572 258 -97.4163 259 -96.9790 260 -96.1572 E-fermi : -3.4325 XC(G=0): -4.1996 alpha+bet : -3.4415 Fermi energy: -3.4325371010 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0669 2.00000 2 -32.0669 2.00000 3 -31.7714 2.00000 4 -31.7714 2.00000 5 -31.5887 2.00000 6 -31.5887 2.00000 7 -31.5592 2.00000 8 -31.5592 2.00000 9 -31.5425 2.00000 10 -31.5425 2.00000 11 -31.5362 2.00000 12 -31.5362 2.00000 13 -31.4309 2.00000 14 -31.4309 2.00000 15 -31.3282 2.00000 16 -31.3282 2.00000 17 -27.3305 2.00000 18 -27.3305 2.00000 19 -27.2990 2.00000 20 -27.2990 2.00000 21 -27.2361 2.00000 22 -27.2361 2.00000 23 -27.0712 2.00000 24 -27.0712 2.00000 25 -27.0572 2.00000 26 -27.0572 2.00000 27 -26.9753 2.00000 28 -26.9753 2.00000 29 -26.4696 2.00000 30 -26.4696 2.00000 31 -26.4028 2.00000 32 -26.4028 2.00000 33 -24.0309 2.00000 34 -24.0308 2.00000 35 -24.0094 2.00000 36 -24.0093 2.00000 37 -23.8599 2.00000 38 -23.8599 2.00000 39 -23.6356 2.00000 40 -23.6303 2.00000 41 -23.6220 2.00000 42 -23.6166 2.00000 43 -23.5593 2.00000 44 -23.5576 2.00000 45 -23.5296 2.00000 46 -23.5265 2.00000 47 -23.4762 2.00000 48 -23.4739 2.00000 49 -23.4466 2.00000 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16.90146 13.65015 0.023791 0.027319 0.007082 7.41648 1.70181 21.01587 -0.014248 0.096393 0.051295 2.63696 7.81549 16.49390 0.030302 0.006197 0.015727 5.06460 17.60660 8.88239 0.004514 0.009620 -0.002031 2.50869 5.53560 19.66751 -0.042157 0.024088 0.078152 1.39130 8.08470 17.38023 0.013538 0.009930 -0.013563 6.49509 17.31019 8.35129 0.043261 0.017741 -0.017023 1.38201 5.33071 20.69526 0.019290 0.073486 -0.048553 8.71001 0.31118 10.49434 -0.060204 0.031393 0.017478 7.64367 10.73395 13.58143 0.011167 -0.038159 -0.042435 -0.81139 14.95395 11.30884 0.028273 0.014467 0.005811 7.16192 0.26216 10.80785 0.065323 0.070293 -0.035262 6.09712 10.82476 13.49363 0.009480 0.013832 0.033643 0.15080 13.96770 12.14320 0.011078 0.013616 0.063868 1.07399 8.50195 11.79840 0.006201 0.005682 -0.003120 6.68589 17.10204 13.82977 -0.011139 -0.009034 0.011861 0.52701 1.10349 21.22756 -0.013797 -0.004391 -0.018093 1.29241 8.37729 13.33673 -0.013692 0.003799 -0.024434 6.35183 16.98704 12.30559 -0.006805 0.013421 0.005733 0.74935 2.55853 20.66037 0.021764 -0.011057 -0.024069 2.36537 8.19945 9.07953 0.013368 0.024401 0.004209 3.35334 7.17446 8.41173 -0.113152 0.027985 0.020325 0.62321 24.33890 11.54374 -0.011066 0.002428 0.021414 5.79505 14.28397 13.73285 -0.010228 0.060254 0.014499 0.28324 24.40216 13.06477 -0.003984 0.000177 -0.013142 6.16068 12.77142 13.94764 0.007377 0.034375 -0.073094 5.05698 19.15581 18.42016 -0.014761 -0.002582 -0.024435 0.01206 21.53855 19.56711 -0.017209 0.027504 0.013781 4.76400 20.71305 18.48880 0.010298 0.004544 0.037494 0.17234 19.95022 19.96676 -0.060406 0.023424 -0.024075 5.95706 19.94652 11.28557 0.006654 -0.010627 0.003385 1.80936 5.45702 14.11830 0.007737 -0.003226 -0.004401 5.88351 13.01057 20.40219 -0.062216 -0.072202 -0.003628 0.53983 14.95565 17.76433 0.000475 0.016671 -0.020574 6.67746 21.23952 11.84729 0.010270 -0.012163 -0.010293 1.00844 4.16850 13.65015 0.023791 0.027319 0.007082 6.36192 14.43476 21.01587 -0.014248 0.096393 0.051295 -0.26625 14.35299 16.52758 0.015788 0.008172 -0.006055 1.58240 20.54844 16.49390 0.030302 0.006197 0.015727 6.11916 4.87365 8.88239 0.004514 0.009620 -0.002031 1.45413 18.26856 19.66751 -0.042157 0.024088 0.078152 4.80057 10.32871 18.36317 -0.012944 0.024721 -0.015099 0.33674 20.81766 17.38023 0.013538 0.009930 -0.013563 7.54965 4.57723 8.35129 0.043261 0.017741 -0.017023 0.32745 18.06367 20.69526 0.019290 0.073486 -0.048553 6.27282 9.83363 18.44537 0.010174 0.002789 -0.008729 6.58911 23.46691 13.58143 0.011167 -0.038159 -0.042435 0.24316 2.22099 11.30884 0.028273 0.014467 0.005811 -0.39964 11.90011 15.39152 0.020718 -0.044938 -0.029536 5.04256 23.55771 13.49363 0.009480 0.013832 0.033643 1.20536 1.23474 12.14320 0.011078 0.013616 0.063868 0.95801 12.61344 15.00445 -0.059375 0.043651 0.009838 0.01943 21.23490 11.79840 0.006201 0.005682 -0.003120 7.74044 4.36908 13.82977 -0.011139 -0.009034 0.011861 -0.52755 13.83644 21.22756 -0.013797 -0.004391 -0.018093 6.54484 14.59367 16.74404 -0.008545 -0.029345 -0.009732 0.23785 21.11025 13.33673 -0.013692 0.003799 -0.024434 7.40639 4.25408 12.30559 -0.006805 0.013421 0.005733 -0.30520 15.29149 20.66037 0.021764 -0.011057 -0.024069 6.15449 13.07871 16.96244 0.006079 -0.002467 -0.002982 1.31081 20.93241 9.07953 0.013368 0.024401 0.004209 5.03063 17.50567 16.79598 0.006405 -0.002652 -0.009939 2.29878 19.90742 8.41173 -0.113152 0.027985 0.020325 3.60046 18.08981 17.12891 -0.017149 0.005320 0.000256 6.84961 1.55102 13.73285 -0.010228 0.060254 0.014499 7.21524 0.03846 13.94764 0.007377 0.034375 -0.073094 6.11154 6.42285 18.42016 -0.014761 -0.002582 -0.024435 1.06662 8.80559 19.56711 -0.017209 0.027504 0.013781 5.81856 7.98010 18.48880 0.010298 0.004544 0.037494 1.22689 7.21727 19.96676 -0.060406 0.023424 -0.024075 1.59439 2.22270 17.76433 0.000475 0.016671 -0.020574 0.78830 1.62003 16.52758 0.015788 0.008172 -0.006055 3.74602 23.06166 18.36317 -0.012944 0.024721 -0.015099 5.21826 22.56658 18.44537 0.010174 0.002789 -0.008729 -1.45420 24.63306 15.39152 0.020718 -0.044938 -0.029536 -0.09655 25.34640 15.00445 -0.059375 0.043651 0.009838 7.59940 1.86072 16.74404 -0.008545 -0.029345 -0.009732 7.20905 0.34575 16.96244 0.006079 -0.002467 -0.002982 6.08519 4.77272 16.79598 0.006405 -0.002652 -0.009939 4.65502 5.35685 17.12891 -0.017149 0.005320 0.000256 8.92204 7.92306 9.18282 0.009847 -0.009633 -0.015280 4.73456 9.91148 10.31306 0.011897 -0.000701 -0.007079 5.80598 6.67945 14.09304 -0.002514 -0.009666 -0.009375 1.92139 18.94562 11.29719 0.001622 0.011063 -0.017648 5.74016 2.64920 18.85764 -0.009167 0.000177 0.005764 7.86748 20.65602 9.18282 0.009847 -0.009633 -0.015280 -0.83840 17.44077 16.67390 0.013153 -0.001486 0.008314 3.68000 22.64444 10.31306 0.011897 -0.000701 -0.007079 2.77131 15.69248 15.33727 -0.006094 -0.005832 -0.010136 4.75142 19.41241 14.09304 -0.002514 -0.009666 -0.009375 2.97595 6.21266 11.29719 0.001622 0.011063 -0.017648 4.68560 15.38216 18.85764 -0.009167 0.000177 0.005764 1.76040 12.71671 19.00551 0.002591 0.000671 -0.004995 0.21616 4.70782 16.67390 0.013153 -0.001486 0.008314 3.82587 2.95952 15.33727 -0.006094 -0.005832 -0.010136 2.81496 -0.01624 19.00551 0.002591 0.000671 -0.004995 1.61441 9.75196 10.32102 -0.007214 0.006175 -0.002567 7.71219 10.39971 11.16259 -0.000985 -0.005348 0.003684 3.07936 6.00099 15.60835 0.006181 0.001567 -0.010902 4.70698 19.66292 9.67560 -0.007779 -0.001741 -0.004164 2.79693 3.59456 18.36533 0.014031 0.003247 0.001162 0.55985 22.48491 10.32102 -0.007214 0.006175 -0.002567 5.95573 16.15721 15.48709 -0.002159 0.018499 0.007527 6.65763 23.13266 11.16259 -0.000985 -0.005348 0.003684 -0.18870 14.95945 14.51440 -0.008326 0.001176 0.007744 2.02480 18.73394 15.60835 0.006181 0.001567 -0.010902 5.76154 6.92997 9.67560 -0.007779 -0.001741 -0.004164 1.74237 16.32752 18.36533 0.014031 0.003247 0.001162 4.41720 11.78436 20.04044 -0.007197 0.023243 -0.027437 7.01028 3.42426 15.48709 -0.002159 0.018499 0.007527 0.86586 2.22650 14.51440 -0.008326 0.001176 0.007744 3.36264 24.51731 20.04044 -0.007197 0.023243 -0.027437 ----------------------------------------------------------------------------------- total drift: -0.134756 -0.140851 -0.113930 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3185362454 eV energy without entropy= -1371.3185362454 energy(sigma->0) = -1371.31853625 d Force = 0.3343795E-02[-0.475E-03, 0.716E-02] d Energy = 0.3153427E-02 0.190E-03 d Force =-0.5228736E+01[-0.518E+01,-0.528E+01] d Ewald =-0.5228722E+01-0.141E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.8410183E-03 (-0.4313343E+00) number of electron 1120.0000024 magnetization augmentation part 70.0671141 magnetization free energy = -0.135039954191E+04 energy without entropy= -0.135039954191E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8880915E-02 (-0.9791138E-02) number of electron 1120.0000024 magnetization augmentation part 70.0685468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9261 0.9261 free energy = -0.135040842282E+04 energy without entropy= -0.135040842282E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4416974E-03 (-0.2067241E-03) number of electron 1120.0000024 magnetization augmentation part 70.0674557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 1.0473 1.8211 free energy = -0.135040798113E+04 energy without entropy= -0.135040798113E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1192861E-03 (-0.1570324E-03) number of electron 1120.0000024 magnetization augmentation part 70.0667869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 2.1123 0.9290 0.9290 free energy = -0.135040786184E+04 energy without entropy= -0.135040786184E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.2006062E-04 (-0.2632298E-04) number of electron 1120.0000024 magnetization augmentation part 70.0667869 magnetization free energy = -0.135040788190E+04 energy without entropy= -0.135040788190E+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 -43.4290 2 -42.7979 3 -43.4290 4 -42.7973 5 -42.9602 6 -42.9409 7 -42.8243 8 -42.7979 9 -42.6144 10 -42.7973 11 -42.9602 12 -43.0017 13 -42.9409 14 -42.8243 15 -42.6144 16 -43.0017 17 -98.1053 18 -98.9202 19 -98.7576 20 -98.0736 21 -98.1053 22 -98.6699 23 -98.8922 24 -98.9202 25 -98.7576 26 -98.0736 27 -98.8720 28 -98.6699 29 -98.8922 30 -98.6438 31 -98.8720 32 -98.6438 33 -77.7116 34 -77.9248 35 -77.9128 36 -77.2667 37 -78.8740 38 -77.7116 39 -78.2098 40 -78.5566 41 -78.4100 42 -78.4626 43 -77.6201 44 -78.4497 45 -78.4284 46 -77.3737 47 -78.5720 48 -78.0396 49 -77.9171 50 -77.9248 51 -78.3759 52 -78.4765 53 -77.9128 54 -78.3553 55 -78.6384 56 -78.4648 57 -78.3497 58 -77.7650 59 -77.2667 60 -77.9986 61 -78.2159 62 -78.8396 63 -78.7079 64 -78.8435 65 -78.7728 66 -78.6267 67 -78.4901 68 -77.9556 69 -78.8740 70 -79.0831 71 -79.4090 72 -78.6594 73 -78.7487 74 -78.9256 75 -77.9575 76 -78.2098 77 -78.5566 78 -78.2110 79 -78.4100 80 -78.4626 81 -77.6201 82 -78.4254 83 -78.4497 84 -78.4284 85 -77.3737 86 -78.4220 87 -78.5720 88 -78.0396 89 -77.9171 90 -78.5231 91 -78.3759 92 -78.4765 93 -78.2880 94 -78.3553 95 -78.6384 96 -78.3643 97 -78.4648 98 -78.3497 99 -77.7650 100 -78.3557 101 -77.9986 102 -78.2159 103 -77.9882 104 -78.8396 105 -78.9080 106 -78.4806 107 -78.5370 108 -78.7079 109 -78.8435 110 -78.7728 111 -78.6510 112 -78.6267 113 -78.4901 114 -77.9556 115 -78.8330 116 -79.0831 117 -79.4090 118 -79.3364 119 -78.6594 120 -78.7487 121 -78.9256 122 -78.6672 123 -77.9575 124 -78.6460 125 -78.2110 126 -78.4254 127 -78.4220 128 -78.5231 129 -78.2880 130 -78.3643 131 -78.3557 132 -77.9882 133 -78.9080 134 -78.4806 135 -78.5370 136 -78.6510 137 -78.8330 138 -79.3364 139 -78.6672 140 -78.6460 141 -42.6397 142 -42.1782 143 -42.0314 144 -42.5069 145 -42.0010 146 -42.1469 147 -41.4368 148 -41.7396 149 -42.2166 150 -42.7900 151 -41.9237 152 -41.9904 153 -41.6666 154 -42.3729 155 -41.8192 156 -41.1981 157 -42.6397 158 -42.6086 159 -42.6995 160 -42.1782 161 -42.3754 162 -42.8804 163 -41.7222 164 -42.1877 165 -42.9594 166 -42.1815 167 -42.1903 168 -41.7198 169 -41.5649 170 -41.9794 171 -42.0314 172 -42.6599 173 -42.5069 174 -42.4282 175 -41.5379 176 -42.6632 177 -42.1321 178 -40.8413 179 -42.0010 180 -42.1469 181 -41.4368 182 -41.7311 183 -41.7396 184 -42.2166 185 -42.7900 186 -42.1451 187 -41.9237 188 -41.9904 189 -41.6666 190 -41.9810 191 -42.3729 192 -41.8192 193 -41.1981 194 -42.2393 195 -42.6086 196 -42.6995 197 -42.8658 198 -42.3754 199 -42.8804 200 -42.8702 201 -41.7222 202 -42.1877 203 -42.9594 204 -42.1755 205 -42.1815 206 -42.1903 207 -41.7198 208 -42.0191 209 -41.5649 210 -42.2208 211 -41.9794 212 -42.2162 213 -42.6599 214 -42.4282 215 -41.5379 216 -42.6632 217 -42.1321 218 -40.8413 219 -41.7311 220 -42.1451 221 -41.9810 222 -42.2393 223 -42.8658 224 -42.8702 225 -42.1755 226 -42.0191 227 -42.2208 228 -42.2162 229 -39.3656 230 -38.6060 231 -38.8643 232 -38.7115 233 -38.8197 234 -39.3656 235 -39.0577 236 -38.6060 237 -38.8077 238 -38.8643 239 -38.7115 240 -38.8197 241 -38.8303 242 -39.0577 243 -38.8077 244 -38.8303 245 -96.6305 246 -96.4083 247 -97.1203 248 -96.8217 249 -96.6667 250 -96.6305 251 -97.4202 252 -96.4083 253 -96.9842 254 -97.1203 255 -96.8217 256 -96.6667 257 -96.1609 258 -97.4202 259 -96.9842 260 -96.1609 E-fermi : -3.4346 XC(G=0): -4.2010 alpha+bet : -3.4415 Fermi energy: -3.4346059534 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0669 2.00000 2 -32.0669 2.00000 3 -31.7755 2.00000 4 -31.7755 2.00000 5 -31.5934 2.00000 6 -31.5934 2.00000 7 -31.5599 2.00000 8 -31.5599 2.00000 9 -31.5477 2.00000 10 -31.5477 2.00000 11 -31.5406 2.00000 12 -31.5406 2.00000 13 -31.4369 2.00000 14 -31.4369 2.00000 15 -31.3298 2.00000 16 -31.3298 2.00000 17 -27.3365 2.00000 18 -27.3364 2.00000 19 -27.3037 2.00000 20 -27.3037 2.00000 21 -27.2397 2.00000 22 -27.2397 2.00000 23 -27.0713 2.00000 24 -27.0713 2.00000 25 -27.0600 2.00000 26 -27.0600 2.00000 27 -26.9817 2.00000 28 -26.9816 2.00000 29 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10.49497 -0.021900 0.005241 0.017601 6.10904 12.99437 10.80633 0.019778 0.024954 -0.014559 1.67654 11.60570 11.54449 -0.015859 -0.006785 0.020192 1.33706 11.66939 13.06666 -0.005228 -0.003317 -0.019600 7.01197 7.21303 11.28450 0.002518 -0.010782 -0.002145 0.75555 18.19184 14.11866 0.005552 -0.004649 -0.008043 6.94106 0.28050 20.40430 -0.026134 -0.044511 -0.009554 7.73243 8.50607 11.84682 0.008366 -0.005693 -0.013565 -0.04366 16.90318 13.64987 0.018314 0.008542 0.009932 7.41696 1.70996 21.00913 0.002217 0.073312 0.032341 2.63757 7.81503 16.49489 0.035074 -0.001822 0.009711 5.06654 17.60573 8.87990 -0.006836 0.017953 0.002422 2.50732 5.53489 19.66941 -0.021012 -0.000299 0.044307 1.39208 8.08536 17.38106 0.014713 0.010372 -0.013929 6.49705 17.30908 8.34931 0.014892 -0.004087 -0.007227 1.38072 5.32983 20.69667 0.007715 0.062883 -0.048422 8.71069 0.31258 10.49497 -0.021900 0.005241 0.017601 7.63991 10.73656 13.57602 0.016397 -0.041401 -0.050595 -0.81285 14.95480 11.30541 0.006718 0.029776 0.005368 7.16360 0.26142 10.80633 0.019778 0.024954 -0.014559 6.09288 10.82712 13.49525 0.003026 0.009374 0.022448 0.14552 13.96936 12.14392 0.011924 0.007599 0.075428 1.07446 8.50391 11.79744 0.005024 0.003079 -0.003478 6.68599 17.10266 13.82985 -0.007361 0.001728 -0.007174 0.52400 1.10167 21.22523 -0.018866 0.006285 -0.003912 1.29187 8.37731 13.33555 -0.008182 0.010241 -0.015996 6.35259 16.98685 12.30533 -0.001704 0.018499 0.006974 0.75009 2.55877 20.65901 0.017664 -0.020431 -0.006194 2.36390 8.20064 9.08236 0.001258 0.013066 0.000976 3.34437 7.17481 8.40886 -0.081241 0.013218 0.004582 0.62198 24.33866 11.54449 -0.015859 -0.006785 0.020192 5.79448 14.28466 13.72991 -0.016140 0.037163 0.003547 0.28250 24.40235 13.06666 -0.005228 -0.003317 -0.019600 6.15987 12.77264 13.94795 0.014690 0.023626 -0.067038 5.05552 19.15639 18.42093 -0.010648 -0.005997 -0.024250 0.01187 21.53883 19.56710 -0.017887 0.024051 0.013971 4.76395 20.71380 18.48804 0.021220 -0.003965 0.044982 0.17259 19.94986 19.96599 -0.061586 0.022406 -0.019251 5.95741 19.94598 11.28450 0.002518 -0.010782 -0.002145 1.81010 5.45889 14.11866 0.005552 -0.004649 -0.008043 5.88650 13.01345 20.40430 -0.026134 -0.044511 -0.009554 0.53967 14.95641 17.76400 -0.003285 0.006518 -0.022694 6.67787 21.23903 11.84682 0.008366 -0.005693 -0.013565 1.01090 4.17023 13.64987 0.018314 0.008542 0.009932 6.36240 14.44292 21.00913 0.002217 0.073312 0.032341 -0.26527 14.35299 16.52636 0.017952 0.005752 0.010053 1.58301 20.54799 16.49489 0.035074 -0.001822 0.009711 6.12110 4.87277 8.87990 -0.006836 0.017953 0.002422 1.45277 18.26784 19.66941 -0.021012 -0.000299 0.044307 4.80068 10.33065 18.36191 -0.012599 0.024133 -0.018339 0.33752 20.81832 17.38106 0.014713 0.010372 -0.013929 7.55161 4.57613 8.34931 0.014892 -0.004087 -0.007227 0.32616 18.06278 20.69667 0.007715 0.062883 -0.048422 6.27260 9.83510 18.44541 0.009327 0.001337 -0.009639 6.58535 23.46951 13.57602 0.016397 -0.041401 -0.050595 0.24171 2.22185 11.30541 0.006718 0.029776 0.005368 -0.40186 11.89236 15.39774 0.017364 -0.046417 -0.031733 5.03832 23.56008 13.49525 0.003026 0.009374 0.022448 1.20008 1.23640 12.14392 0.011924 0.007599 0.075428 0.94899 12.61649 15.00689 -0.066603 0.027376 0.009050 0.01990 21.23687 11.79744 0.005024 0.003079 -0.003478 7.74055 4.36971 13.82985 -0.007361 0.001728 -0.007174 -0.53056 13.83463 21.22523 -0.018866 0.006285 -0.003912 6.54645 14.59423 16.74257 -0.007697 -0.049220 0.005766 0.23731 21.11027 13.33555 -0.008182 0.010241 -0.015996 7.40715 4.25390 12.30533 -0.001704 0.018499 0.006974 -0.30447 15.29172 20.65901 0.017664 -0.020431 -0.006194 6.15490 13.07919 16.96222 0.000190 -0.011895 -0.010716 1.30934 20.93359 9.08236 0.001258 0.013066 0.000976 5.03133 17.50731 16.79866 -0.000218 0.000585 -0.003526 2.28981 19.90776 8.40886 -0.081241 0.013218 0.004582 3.60009 18.08957 17.13063 -0.019721 0.006082 -0.001411 6.84904 1.55171 13.72991 -0.016140 0.037163 0.003547 7.21443 0.03969 13.94795 0.014690 0.023626 -0.067038 6.11008 6.42344 18.42093 -0.010648 -0.005997 -0.024250 1.06643 8.80588 19.56710 -0.017887 0.024051 0.013971 5.81851 7.98085 18.48804 0.021220 -0.003965 0.044982 1.22714 7.21690 19.96599 -0.061586 0.022406 -0.019251 1.59423 2.22346 17.76400 -0.003285 0.006518 -0.022694 0.78929 1.62003 16.52636 0.017952 0.005752 0.010053 3.74612 23.06360 18.36191 -0.012599 0.024133 -0.018339 5.21804 22.56805 18.44541 0.009327 0.001337 -0.009639 -1.45642 24.62532 15.39774 0.017364 -0.046417 -0.031733 -0.10557 25.34945 15.00689 -0.066603 0.027376 0.009050 7.60101 1.86128 16.74257 -0.007697 -0.049220 0.005766 7.20946 0.34623 16.96222 0.000190 -0.011895 -0.010716 6.08588 4.77435 16.79866 -0.000218 0.000585 -0.003526 4.65465 5.35662 17.13063 -0.019721 0.006082 -0.001411 8.92514 7.92070 9.18341 0.011884 -0.005295 -0.017477 4.73619 9.91038 10.31346 0.010753 0.002292 -0.010616 5.80685 6.67947 14.09291 -0.001839 -0.008232 -0.010358 1.92308 18.94515 11.29809 -0.003971 0.011007 -0.023164 5.73964 2.64645 18.85716 -0.008967 0.004419 0.008598 7.87058 20.65366 9.18341 0.011884 -0.005295 -0.017477 -0.83730 17.44141 16.67555 0.013337 -0.001646 0.003048 3.68163 22.64334 10.31346 0.010753 0.002292 -0.010616 2.77241 15.69258 15.33837 -0.006989 -0.007433 -0.009781 4.75229 19.41242 14.09291 -0.001839 -0.008232 -0.010358 2.97763 6.21219 11.29809 -0.003971 0.011007 -0.023164 4.68509 15.37940 18.85716 -0.008967 0.004419 0.008598 1.76126 12.71704 19.00620 -0.001269 0.001144 -0.007054 0.21726 4.70846 16.67555 0.013337 -0.001646 0.003048 3.82697 2.95963 15.33837 -0.006989 -0.007433 -0.009781 2.81582 -0.01592 19.00620 -0.001269 0.001144 -0.007054 1.61538 9.75437 10.32107 -0.006643 0.003755 -0.001978 7.71397 10.39937 11.16379 -0.001121 -0.005245 0.003681 3.08068 6.00084 15.60949 0.005054 0.001176 -0.012277 4.70664 19.66165 9.67430 -0.007841 -0.000488 -0.002806 2.79667 3.59397 18.36689 0.014961 0.003036 -0.000595 0.56082 22.48732 10.32107 -0.006643 0.003755 -0.001978 5.95630 16.15881 15.48852 -0.001202 0.020588 0.005770 6.65941 23.13233 11.16379 -0.001121 -0.005245 0.003681 -0.18667 14.96083 14.51427 -0.008659 -0.000845 0.006063 2.02612 18.73380 15.60949 0.005054 0.001176 -0.012277 5.76120 6.92870 9.67430 -0.007841 -0.000488 -0.002806 1.74211 16.32692 18.36689 0.014961 0.003036 -0.000595 4.41939 11.78903 20.03873 -0.002506 0.027062 -0.025607 7.01086 3.42585 15.48852 -0.001202 0.020588 0.005770 0.86789 2.22788 14.51427 -0.008659 -0.000845 0.006063 3.36483 24.52198 20.03873 -0.002506 0.027062 -0.025607 ----------------------------------------------------------------------------------- total drift: -0.101530 -0.171754 -0.013374 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3290458974 eV energy without entropy= -1371.3290458974 energy(sigma->0) = -1371.32904590 d Force = 0.1065060E-01[ 0.819E-02, 0.131E-01] d Energy = 0.1050965E-01 0.141E-03 d Force =-0.1070787E+02[-0.107E+02,-0.107E+02] d Ewald =-0.1070784E+02-0.284E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010510 1 .order -0.010651 -0.013112 -0.008189 (g-gl).g = 0.604E-01 g.g = 0.652E-01 gl.gl = 0.434E-01 g(Force) = 0.652E-01 g(Stress)= 0.000E+00 ortho =-0.136E-02 gamma = 1.39038 trial = 0.20723 opt step = 0.55201 (harmonic = 0.55201) maximal distance =0.02171689 next E = -1371.336000 (d E = -0.01746) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2011005E-01 (-0.1194301E+01) number of electron 1120.0000010 magnetization augmentation part 70.0697725 magnetization free energy = -0.135038775179E+04 energy without entropy= -0.135038775179E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2451667E-01 (-0.2706267E-01) number of electron 1120.0000011 magnetization augmentation part 70.0723773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 0.9255 free energy = -0.135041226846E+04 energy without entropy= -0.135041226846E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1297410E-02 (-0.5743591E-03) number of electron 1120.0000011 magnetization augmentation part 70.0700754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4361 1.0455 1.8266 free energy = -0.135041097105E+04 energy without entropy= -0.135041097105E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4397872E-03 (-0.4409543E-03) number of electron 1120.0000011 magnetization augmentation part 70.0687276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3228 2.1165 0.9259 0.9259 free energy = -0.135041053126E+04 energy without entropy= -0.135041053126E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1988537E-04 (-0.7480060E-04) number of electron 1120.0000011 magnetization augmentation part 70.0687276 magnetization free energy = -0.135041055115E+04 energy without entropy= -0.135041055115E+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 -43.4288 2 -42.8019 3 -43.4288 4 -42.7996 5 -42.9663 6 -42.9473 7 -42.8270 8 -42.8019 9 -42.6110 10 -42.7996 11 -42.9663 12 -43.0111 13 -42.9473 14 -42.8270 15 -42.6110 16 -43.0111 17 -98.1054 18 -98.9287 19 -98.7612 20 -98.0790 21 -98.1054 22 -98.6759 23 -98.8971 24 -98.9287 25 -98.7612 26 -98.0790 27 -98.8795 28 -98.6759 29 -98.8971 30 -98.6458 31 -98.8795 32 -98.6458 33 -77.7332 34 -77.9375 35 -77.9194 36 -77.2228 37 -78.8841 38 -77.7332 39 -78.2172 40 -78.5529 41 -78.4139 42 -78.4489 43 -77.6183 44 -78.4606 45 -78.4229 46 -77.3816 47 -78.5821 48 -78.0588 49 -77.9231 50 -77.9375 51 -78.3838 52 -78.4733 53 -77.9194 54 -78.3624 55 -78.6494 56 -78.4741 57 -78.3585 58 -77.7738 59 -77.2228 60 -78.0046 61 -78.2350 62 -78.8340 63 -78.7100 64 -78.8523 65 -78.7645 66 -78.6334 67 -78.4907 68 -77.9600 69 -78.8841 70 -79.0750 71 -79.4100 72 -78.6641 73 -78.7515 74 -78.9076 75 -77.9689 76 -78.2172 77 -78.5529 78 -78.2078 79 -78.4139 80 -78.4489 81 -77.6183 82 -78.4400 83 -78.4606 84 -78.4229 85 -77.3816 86 -78.4189 87 -78.5821 88 -78.0588 89 -77.9231 90 -78.5298 91 -78.3838 92 -78.4733 93 -78.2888 94 -78.3624 95 -78.6494 96 -78.3656 97 -78.4741 98 -78.3585 99 -77.7738 100 -78.3677 101 -78.0046 102 -78.2350 103 -77.9984 104 -78.8340 105 -78.9156 106 -78.4810 107 -78.5418 108 -78.7100 109 -78.8523 110 -78.7645 111 -78.6517 112 -78.6334 113 -78.4907 114 -77.9600 115 -78.8382 116 -79.0750 117 -79.4100 118 -79.3291 119 -78.6641 120 -78.7515 121 -78.9076 122 -78.6679 123 -77.9689 124 -78.6511 125 -78.2078 126 -78.4400 127 -78.4189 128 -78.5298 129 -78.2888 130 -78.3656 131 -78.3677 132 -77.9984 133 -78.9156 134 -78.4810 135 -78.5418 136 -78.6517 137 -78.8382 138 -79.3291 139 -78.6679 140 -78.6511 141 -42.6639 142 -42.2241 143 -42.0286 144 -42.5039 145 -42.0062 146 -42.1531 147 -41.4128 148 -41.7429 149 -42.2341 150 -42.7562 151 -41.9352 152 -41.9973 153 -41.6927 154 -42.3819 155 -41.8057 156 -41.2066 157 -42.6639 158 -42.5977 159 -42.7028 160 -42.2241 161 -42.3730 162 -42.8879 163 -41.7213 164 -42.1817 165 -42.9464 166 -42.1914 167 -42.1922 168 -41.7083 169 -41.5629 170 -42.0056 171 -42.0286 172 -42.6593 173 -42.5039 174 -42.4391 175 -41.5366 176 -42.6661 177 -42.1274 178 -40.8457 179 -42.0062 180 -42.1531 181 -41.4128 182 -41.7268 183 -41.7429 184 -42.2341 185 -42.7562 186 -42.1400 187 -41.9352 188 -41.9973 189 -41.6927 190 -41.9875 191 -42.3819 192 -41.8057 193 -41.2066 194 -42.2433 195 -42.5977 196 -42.7028 197 -42.8467 198 -42.3730 199 -42.8879 200 -42.8614 201 -41.7213 202 -42.1817 203 -42.9464 204 -42.1659 205 -42.1914 206 -42.1922 207 -41.7083 208 -42.0236 209 -41.5629 210 -42.2230 211 -42.0056 212 -42.2221 213 -42.6593 214 -42.4391 215 -41.5366 216 -42.6661 217 -42.1274 218 -40.8457 219 -41.7268 220 -42.1400 221 -41.9875 222 -42.2433 223 -42.8467 224 -42.8614 225 -42.1659 226 -42.0236 227 -42.2230 228 -42.2221 229 -39.3655 230 -38.6054 231 -38.8713 232 -38.7196 233 -38.8297 234 -39.3655 235 -39.0636 236 -38.6054 237 -38.8137 238 -38.8713 239 -38.7196 240 -38.8297 241 -38.8319 242 -39.0636 243 -38.8137 244 -38.8319 245 -96.6299 246 -96.4086 247 -97.1280 248 -96.8194 249 -96.6714 250 -96.6299 251 -97.4268 252 -96.4086 253 -96.9934 254 -97.1280 255 -96.8194 256 -96.6714 257 -96.1684 258 -97.4268 259 -96.9934 260 -96.1684 E-fermi : -3.4369 XC(G=0): -4.2022 alpha+bet : -3.4415 Fermi energy: -3.4368978334 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0669 2.00000 2 -32.0669 2.00000 3 -31.7815 2.00000 4 -31.7815 2.00000 5 -31.6004 2.00000 6 -31.6004 2.00000 7 -31.5630 2.00000 8 -31.5630 2.00000 9 -31.5555 2.00000 10 -31.5555 2.00000 11 -31.5471 2.00000 12 -31.5471 2.00000 13 -31.4448 2.00000 14 -31.4448 2.00000 15 -31.3291 2.00000 16 -31.3291 2.00000 17 -27.3460 2.00000 18 -27.3460 2.00000 19 -27.3124 2.00000 20 -27.3124 2.00000 21 -27.2461 2.00000 22 -27.2461 2.00000 23 -27.0727 2.00000 24 -27.0727 2.00000 25 -27.0657 2.00000 26 -27.0657 2.00000 27 -26.9919 2.00000 28 -26.9919 2.00000 29 -26.4612 2.00000 30 -26.4612 2.00000 31 -26.4155 2.00000 32 -26.4155 2.00000 33 -24.0389 2.00000 34 -24.0389 2.00000 35 -23.9973 2.00000 36 -23.9972 2.00000 37 -23.8600 2.00000 38 -23.8600 2.00000 39 -23.6330 2.00000 40 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0.021991 1.67450 11.60530 11.54574 -0.023652 -0.022652 0.018444 1.33584 11.66972 13.06980 -0.007474 -0.009280 -0.030302 7.01255 7.21212 11.28272 -0.004227 -0.011157 -0.010570 0.75678 18.19495 14.11925 0.001985 -0.007134 -0.013563 6.94603 0.28529 20.40780 0.033395 0.000034 -0.018805 7.73311 8.50525 11.84603 0.005068 0.005150 -0.018454 -0.03955 16.90605 13.64941 0.009620 -0.019821 0.014339 7.41776 1.72353 20.99793 0.034759 0.024454 -0.004076 2.63858 7.81428 16.49654 0.043055 -0.015731 -0.000050 5.06976 17.60428 8.87576 -0.026004 0.032874 0.010817 2.50506 5.53369 19.67257 0.014037 -0.040904 -0.010759 1.39337 8.08646 17.38244 0.016797 0.010994 -0.013983 6.50032 17.30724 8.34600 -0.031313 -0.039624 0.009399 1.37857 5.32835 20.69903 -0.012015 0.044491 -0.047321 8.71181 0.31490 10.49602 0.040475 -0.036831 0.018964 7.63365 10.74089 13.56700 0.024412 -0.046527 -0.063018 -0.81527 14.95622 11.29971 -0.026986 0.054020 0.004762 7.16638 0.26017 10.80381 -0.057664 -0.051722 0.021991 6.08582 10.83106 13.49795 -0.007146 0.002260 0.005564 0.13673 13.97212 12.14513 0.013182 -0.001647 0.093079 1.07524 8.50718 11.79585 0.003724 -0.001606 -0.003190 6.68616 17.10371 13.82997 -0.001041 0.019437 -0.038126 0.51898 1.09866 21.22135 -0.026957 0.025314 0.018236 1.29098 8.37735 13.33359 0.000177 0.020029 -0.003402 6.35386 16.98655 12.30492 0.006464 0.026658 0.009379 0.75131 2.55916 20.65677 0.010609 -0.035233 0.023507 2.36145 8.20261 9.08706 -0.018454 -0.005725 -0.004314 3.32946 7.17538 8.40407 -0.029416 -0.009667 -0.021368 0.61994 24.33825 11.54574 -0.023652 -0.022652 0.018444 5.79353 14.28581 13.72501 -0.025563 -0.001327 -0.014739 0.28128 24.40267 13.06980 -0.007474 -0.009280 -0.030302 6.15854 12.77468 13.94848 0.027090 0.005686 -0.056355 5.05309 19.15736 18.42223 -0.004202 -0.010945 -0.023052 0.01156 21.53931 19.56709 -0.019064 0.017818 0.014868 4.76388 20.71504 18.48678 0.039658 -0.019096 0.058306 0.17300 19.94925 19.96470 -0.063573 0.020416 -0.010637 5.95799 19.94508 11.28272 -0.004227 -0.011157 -0.010570 1.81134 5.46200 14.11925 0.001985 -0.007134 -0.013563 5.89147 13.01825 20.40780 0.033395 0.000034 -0.018805 0.53941 14.95767 17.76345 -0.009437 -0.009780 -0.025626 6.67855 21.23821 11.84603 0.005068 0.005150 -0.018454 1.01500 4.17310 13.64941 0.009620 -0.019821 0.014339 6.36320 14.45648 20.99793 0.034759 0.024454 -0.004076 -0.26362 14.35298 16.52433 0.020842 0.001987 0.037763 1.58402 20.54723 16.49654 0.043055 -0.015731 -0.000050 6.12431 4.87132 8.87576 -0.026004 0.032874 0.010817 1.45050 18.26665 19.67257 0.014037 -0.040904 -0.010759 4.80085 10.33387 18.35979 -0.011759 0.022758 -0.023476 0.33882 20.81941 17.38244 0.016797 0.010994 -0.013983 7.55487 4.57428 8.34600 -0.031313 -0.039624 0.009399 0.32401 18.06131 20.69903 -0.012015 0.044491 -0.047321 6.27225 9.83754 18.44546 0.007717 -0.001384 -0.010724 6.57909 23.47385 13.56700 0.024412 -0.046527 -0.063018 0.23928 2.22327 11.29971 -0.026986 0.054020 0.004762 -0.40555 11.87947 15.40808 0.018403 -0.048859 -0.038634 5.03127 23.56401 13.49795 -0.007146 0.002260 0.005564 1.19129 1.23917 12.14513 0.013182 -0.001647 0.093079 0.93398 12.62157 15.01096 -0.081350 -0.005417 0.007869 0.02068 21.24014 11.79585 0.003724 -0.001606 -0.003190 7.74072 4.37075 13.82997 -0.001041 0.019437 -0.038126 -0.53557 13.83161 21.22135 -0.026957 0.025314 0.018236 6.54913 14.59517 16.74011 -0.006283 -0.081667 0.032034 0.23642 21.11030 13.33359 0.000177 0.020029 -0.003402 7.40842 4.25359 12.30492 0.006464 0.026658 0.009379 -0.30325 15.29211 20.65677 0.010609 -0.035233 0.023507 6.15560 13.07999 16.96186 -0.009683 -0.027632 -0.023153 1.30689 20.93556 9.08706 -0.018454 -0.005725 -0.004314 5.03249 17.51003 16.80312 -0.011584 0.006030 0.007796 2.27490 19.90833 8.40407 -0.029416 -0.009667 -0.021368 3.59947 18.08919 17.13349 -0.024498 0.007499 -0.003846 6.84809 1.55286 13.72501 -0.025563 -0.001327 -0.014739 7.21310 0.04173 13.94848 0.027090 0.005686 -0.056355 6.10764 6.42440 18.42223 -0.004202 -0.010945 -0.023052 1.06612 8.80636 19.56709 -0.019064 0.017818 0.014868 5.81843 7.98209 18.48678 0.039658 -0.019096 0.058306 1.22756 7.21629 19.96470 -0.063573 0.020416 -0.010637 1.59397 2.22472 17.76345 -0.009437 -0.009780 -0.025626 0.79094 1.62003 16.52433 0.020842 0.001987 0.037763 3.74630 23.06682 18.35979 -0.011759 0.022758 -0.023476 5.21769 22.57050 18.44546 0.007717 -0.001384 -0.010724 -1.46011 24.61243 15.40808 0.018403 -0.048859 -0.038634 -0.12058 25.35453 15.01096 -0.081350 -0.005417 0.007869 7.60369 1.86221 16.74011 -0.006283 -0.081667 0.032034 7.21016 0.34704 16.96186 -0.009683 -0.027632 -0.023153 6.08704 4.77707 16.80312 -0.011584 0.006030 0.007796 4.65403 5.35623 17.13349 -0.024498 0.007499 -0.003846 8.93030 7.91678 9.18439 0.012533 0.002721 -0.018930 4.73891 9.90855 10.31414 0.009743 0.009343 -0.017294 5.80830 6.67950 14.09269 -0.005068 -0.005239 -0.009510 1.92589 18.94436 11.29959 -0.011002 0.012840 -0.027043 5.73879 2.64186 18.85637 -0.009232 0.004095 0.004156 7.87575 20.64974 9.18439 0.012533 0.002721 -0.018930 -0.83546 17.44248 16.67831 0.014010 -0.002588 0.000491 3.68435 22.64150 10.31414 0.009743 0.009343 -0.017294 2.77424 15.69276 15.34020 -0.009059 -0.007815 -0.010573 4.75374 19.41245 14.09269 -0.005068 -0.005239 -0.009510 2.98044 6.21141 11.29959 -0.011002 0.012840 -0.027043 4.68423 15.37481 18.85637 -0.009232 0.004095 0.004156 1.76268 12.71757 19.00735 -0.005284 0.002047 -0.008418 0.21909 4.70952 16.67831 0.014010 -0.002588 0.000491 3.82879 2.95980 15.34020 -0.009059 -0.007815 -0.010573 2.81723 -0.01538 19.00735 -0.005284 0.002047 -0.008418 1.61700 9.75838 10.32116 -0.006403 -0.000703 0.000521 7.71693 10.39882 11.16579 -0.001155 -0.004587 0.004202 3.08288 6.00060 15.61139 0.003418 0.000162 -0.014221 4.70608 19.65954 9.67215 -0.007491 -0.000077 -0.000607 2.79625 3.59297 18.36948 0.016667 0.002215 -0.004031 0.56244 22.49133 10.32116 -0.006403 -0.000703 0.000521 5.95725 16.16146 15.49090 0.000584 0.023331 0.003219 6.66238 23.13177 11.16579 -0.001155 -0.004587 0.004202 -0.18329 14.96313 14.51404 -0.009139 -0.003638 0.004407 2.02832 18.73356 15.61139 0.003418 0.000162 -0.014221 5.76064 6.92658 9.67215 -0.007491 -0.000077 -0.000607 1.74169 16.32593 18.36948 0.016667 0.002215 -0.004031 4.42303 11.79680 20.03590 0.005521 0.032511 -0.021394 7.01181 3.42850 15.49090 0.000584 0.023331 0.003219 0.87127 2.23017 14.51404 -0.009139 -0.003638 0.004407 3.36847 24.52975 20.03590 0.005521 0.032511 -0.021394 ----------------------------------------------------------------------------------- total drift: -0.052622 -0.200602 0.012684 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3365409270 eV energy without entropy= -1371.3365409270 energy(sigma->0) = -1371.33654093 d Force = 0.7719449E-02[ 0.181E-02, 0.136E-01] d Energy = 0.7495030E-02 0.224E-03 d Force =-0.1762971E+02[-0.175E+02,-0.177E+02] d Ewald =-0.1762956E+02-0.154E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9095137E-03 (-0.4806890E+00) number of electron 1119.9999991 magnetization augmentation part 70.0782694 magnetization free energy = -0.135041144078E+04 energy without entropy= -0.135041144078E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1015316E-01 (-0.1141761E-01) number of electron 1119.9999992 magnetization augmentation part 70.0757968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9823 0.9823 free energy = -0.135042159394E+04 energy without entropy= -0.135042159394E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.6379846E-03 (-0.2631679E-03) number of electron 1119.9999992 magnetization augmentation part 70.0770257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4761 1.0509 1.9012 free energy = -0.135042095596E+04 energy without entropy= -0.135042095596E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1148846E-03 (-0.2001240E-03) number of electron 1119.9999992 magnetization augmentation part 70.0781671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 2.2109 0.9775 0.9775 free energy = -0.135042084107E+04 energy without entropy= -0.135042084107E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2057158E-04 (-0.3603322E-04) number of electron 1119.9999992 magnetization augmentation part 70.0781671 magnetization free energy = -0.135042086164E+04 energy without entropy= -0.135042086164E+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 -43.4350 2 -42.8022 3 -43.4350 4 -42.8080 5 -42.9698 6 -42.9517 7 -42.8210 8 -42.8022 9 -42.6103 10 -42.8080 11 -42.9698 12 -43.0222 13 -42.9517 14 -42.8210 15 -42.6103 16 -43.0222 17 -98.1129 18 -98.9314 19 -98.7606 20 -98.0718 21 -98.1129 22 -98.6726 23 -98.8919 24 -98.9314 25 -98.7606 26 -98.0718 27 -98.8843 28 -98.6726 29 -98.8919 30 -98.6457 31 -98.8843 32 -98.6457 33 -77.7287 34 -77.9244 35 -77.9239 36 -77.2593 37 -78.8824 38 -77.7287 39 -78.2291 40 -78.5605 41 -78.4196 42 -78.4496 43 -77.6109 44 -78.4588 45 -78.4335 46 -77.3724 47 -78.5867 48 -78.0571 49 -77.9115 50 -77.9244 51 -78.3828 52 -78.4644 53 -77.9239 54 -78.3718 55 -78.6553 56 -78.4771 57 -78.3541 58 -77.7831 59 -77.2593 60 -77.9865 61 -78.2167 62 -78.8305 63 -78.7095 64 -78.8548 65 -78.7602 66 -78.6408 67 -78.4939 68 -77.9555 69 -78.8824 70 -79.0698 71 -79.4086 72 -78.6651 73 -78.7540 74 -78.8967 75 -77.9823 76 -78.2291 77 -78.5605 78 -78.2146 79 -78.4196 80 -78.4496 81 -77.6109 82 -78.4541 83 -78.4588 84 -78.4335 85 -77.3724 86 -78.4221 87 -78.5867 88 -78.0571 89 -77.9115 90 -78.5303 91 -78.3828 92 -78.4644 93 -78.2847 94 -78.3718 95 -78.6553 96 -78.3829 97 -78.4771 98 -78.3541 99 -77.7831 100 -78.3734 101 -77.9865 102 -78.2167 103 -77.9823 104 -78.8305 105 -78.9177 106 -78.4793 107 -78.5491 108 -78.7095 109 -78.8548 110 -78.7602 111 -78.6541 112 -78.6408 113 -78.4939 114 -77.9555 115 -78.8409 116 -79.0698 117 -79.4086 118 -79.3273 119 -78.6651 120 -78.7540 121 -78.8967 122 -78.6717 123 -77.9823 124 -78.6521 125 -78.2146 126 -78.4541 127 -78.4221 128 -78.5303 129 -78.2847 130 -78.3829 131 -78.3734 132 -77.9823 133 -78.9177 134 -78.4793 135 -78.5491 136 -78.6541 137 -78.8409 138 -79.3273 139 -78.6717 140 -78.6521 141 -42.6609 142 -42.2179 143 -42.0170 144 -42.5020 145 -42.0060 146 -42.1586 147 -41.3955 148 -41.7416 149 -42.2340 150 -42.7393 151 -41.9344 152 -41.9940 153 -41.6899 154 -42.3994 155 -41.8120 156 -41.2159 157 -42.6609 158 -42.5767 159 -42.6928 160 -42.2179 161 -42.3708 162 -42.8687 163 -41.7216 164 -42.1903 165 -42.9214 166 -42.1939 167 -42.2002 168 -41.7030 169 -41.5717 170 -42.0260 171 -42.0170 172 -42.6633 173 -42.5020 174 -42.4506 175 -41.5260 176 -42.6664 177 -42.1457 178 -40.8648 179 -42.0060 180 -42.1586 181 -41.3955 182 -41.7280 183 -41.7416 184 -42.2340 185 -42.7393 186 -42.1469 187 -41.9344 188 -41.9940 189 -41.6899 190 -41.9874 191 -42.3994 192 -41.8120 193 -41.2159 194 -42.2482 195 -42.5767 196 -42.6928 197 -42.8494 198 -42.3708 199 -42.8687 200 -42.8605 201 -41.7216 202 -42.1903 203 -42.9214 204 -42.1824 205 -42.1939 206 -42.2002 207 -41.7030 208 -42.0139 209 -41.5717 210 -42.2251 211 -42.0260 212 -42.2121 213 -42.6633 214 -42.4506 215 -41.5260 216 -42.6664 217 -42.1457 218 -40.8648 219 -41.7280 220 -42.1469 221 -41.9874 222 -42.2482 223 -42.8494 224 -42.8605 225 -42.1824 226 -42.0139 227 -42.2251 228 -42.2121 229 -39.3663 230 -38.6086 231 -38.8702 232 -38.7225 233 -38.8302 234 -39.3663 235 -39.0655 236 -38.6086 237 -38.8111 238 -38.8702 239 -38.7225 240 -38.8302 241 -38.8311 242 -39.0655 243 -38.8111 244 -38.8311 245 -96.6338 246 -96.4116 247 -97.1314 248 -96.8200 249 -96.6713 250 -96.6338 251 -97.4215 252 -96.4116 253 -96.9984 254 -97.1314 255 -96.8200 256 -96.6713 257 -96.1718 258 -97.4215 259 -96.9984 260 -96.1718 E-fermi : -3.4353 XC(G=0): -4.2009 alpha+bet : -3.4415 Fermi energy: -3.4353024462 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0678 2.00000 2 -32.0678 2.00000 3 -31.7834 2.00000 4 -31.7834 2.00000 5 -31.5994 2.00000 6 -31.5994 2.00000 7 -31.5627 2.00000 8 -31.5627 2.00000 9 -31.5554 2.00000 10 -31.5554 2.00000 11 -31.5447 2.00000 12 -31.5447 2.00000 13 -31.4476 2.00000 14 -31.4476 2.00000 15 -31.3322 2.00000 16 -31.3322 2.00000 17 -27.3520 2.00000 18 -27.3520 2.00000 19 -27.3197 2.00000 20 -27.3197 2.00000 21 -27.2540 2.00000 22 -27.2540 2.00000 23 -27.0850 2.00000 24 -27.0850 2.00000 25 -27.0758 2.00000 26 -27.0758 2.00000 27 -27.0059 2.00000 28 -27.0059 2.00000 29 -26.4588 2.00000 30 -26.4588 2.00000 31 -26.4234 2.00000 32 -26.4234 2.00000 33 -24.0309 2.00000 34 -24.0308 2.00000 35 -23.9975 2.00000 36 -23.9975 2.00000 37 -23.8571 2.00000 38 -23.8570 2.00000 39 -23.6339 2.00000 40 -23.6321 2.00000 41 -23.5890 2.00000 42 -23.5872 2.00000 43 -23.5722 2.00000 44 -23.5701 2.00000 45 -23.5471 2.00000 46 -23.5437 2.00000 47 -23.4929 2.00000 48 -23.4913 2.00000 49 -23.4479 2.00000 50 -23.4472 2.00000 51 -23.4392 2.00000 52 -23.4386 2.00000 53 -23.4319 2.00000 54 -23.4317 2.00000 55 -23.4069 2.00000 56 -23.4047 2.00000 57 -23.4019 2.00000 58 -23.3998 2.00000 59 -23.3369 2.00000 60 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2.50391 5.53245 19.67429 0.013403 -0.042391 -0.007517 1.39436 8.08725 17.38307 -0.011621 -0.009187 0.001383 6.50182 17.30562 8.34418 -0.013592 -0.034470 0.008797 1.37715 5.32807 20.69978 -0.042717 0.011413 -0.033173 8.71302 0.31577 10.49689 0.039453 -0.030414 0.018819 7.63029 10.74283 13.56085 -0.012280 -0.038697 -0.040051 -0.81706 14.95778 11.29641 -0.006872 0.038963 0.000035 7.16726 0.25875 10.80261 -0.055577 -0.042418 0.016118 6.08157 10.83341 13.49961 -0.013102 -0.002423 -0.002992 0.13173 13.97373 12.14709 0.006614 0.026785 0.031441 1.07575 8.50909 11.79486 0.002714 -0.006345 -0.002976 6.68625 17.10458 13.82953 -0.005490 0.004536 -0.013647 0.51567 1.09721 21.21930 -0.008601 0.057542 -0.016951 1.29045 8.37763 13.33239 0.000340 0.014543 -0.007201 6.35469 16.98672 12.30480 0.000701 0.018766 0.002920 0.75217 2.55892 20.65575 0.008797 -0.028270 0.035928 2.35976 8.20369 9.08977 -0.027751 -0.005584 -0.002424 3.32027 7.17558 8.40096 0.001299 -0.021791 -0.035394 0.61843 24.33771 11.54672 -0.019367 -0.006044 0.041630 5.79262 14.28647 13.72192 -0.023491 -0.001083 -0.011641 0.28046 24.40274 13.07126 -0.005023 -0.005698 -0.031692 6.15811 12.77596 13.94804 0.048187 -0.013768 -0.035686 5.05160 19.15778 18.42268 0.005290 0.007661 -0.014392 0.01112 21.53983 19.56728 -0.026951 -0.009990 0.019924 4.76436 20.71552 18.48682 0.001214 0.025233 0.034461 0.17240 19.94916 19.96380 -0.033182 -0.007031 0.005951 5.95827 19.94440 11.28153 -0.002270 -0.009873 -0.008650 1.81209 5.46374 14.11942 0.008362 -0.002889 -0.009555 5.89485 13.02108 20.40961 0.069716 0.031874 -0.019786 0.53913 14.95828 17.76278 -0.005012 -0.013309 -0.022517 6.67901 21.23780 11.84531 0.003283 0.001925 -0.018709 1.01755 4.17452 13.64932 0.009175 -0.008851 0.010032 6.36413 14.46480 20.99127 0.045403 0.011382 -0.011553 -0.26237 14.35300 16.52363 0.017034 0.001626 0.025447 1.58519 20.54658 16.49751 0.030746 -0.002925 0.012055 6.12587 4.87091 8.87346 -0.013126 0.016069 0.004359 1.44935 18.26540 19.67429 0.013403 -0.042391 -0.007517 4.80080 10.33607 18.35824 0.003529 0.011228 -0.032107 0.33980 20.82021 17.38307 -0.011621 -0.009187 0.001383 7.55638 4.57267 8.34418 -0.013592 -0.034470 0.008797 0.32259 18.06103 20.69978 -0.042717 0.011413 -0.033173 6.27214 9.83897 18.44536 0.014663 -0.002737 -0.004763 6.57573 23.47578 13.56085 -0.012280 -0.038697 -0.040051 0.23750 2.22483 11.29641 -0.006872 0.038963 0.000035 -0.40748 11.87122 15.41366 -0.020913 -0.044291 -0.024820 5.02701 23.56636 13.49961 -0.013102 -0.002423 -0.002992 1.18629 1.24078 12.14709 0.006614 0.026785 0.031441 0.92405 12.62449 15.01346 -0.081731 -0.011953 0.007378 0.02120 21.24204 11.79486 0.002714 -0.006345 -0.002976 7.74081 4.37162 13.82953 -0.005490 0.004536 -0.013647 -0.53889 13.83017 21.21930 -0.008601 0.057542 -0.016951 6.55063 14.59463 16.73909 -0.009686 -0.037861 0.000491 0.23589 21.11059 13.33239 0.000340 0.014543 -0.007201 7.40925 4.25377 12.30480 0.000701 0.018766 0.002920 -0.30239 15.29187 20.65575 0.008797 -0.028270 0.035928 6.15588 13.08010 16.96133 0.016396 0.013145 -0.000177 1.30520 20.93665 9.08977 -0.027751 -0.005584 -0.002424 5.03301 17.51171 16.80585 -0.005154 0.000603 0.001947 2.26571 19.90854 8.40096 0.001299 -0.021791 -0.035394 3.59878 18.08906 17.13513 0.011415 -0.000457 0.012842 6.84718 1.55351 13.72192 -0.023491 -0.001083 -0.011641 7.21267 0.04301 13.94804 0.048187 -0.013768 -0.035686 6.10616 6.42483 18.42268 0.005290 0.007661 -0.014392 1.06568 8.80688 19.56728 -0.026951 -0.009990 0.019924 5.81892 7.98257 18.48682 0.001214 0.025233 0.034461 1.22696 7.21621 19.96380 -0.033182 -0.007031 0.005951 1.59368 2.22533 17.76278 -0.005012 -0.013309 -0.022517 0.79218 1.62005 16.52363 0.017034 0.001626 0.025447 3.74624 23.06903 18.35824 0.003529 0.011228 -0.032107 5.21759 22.57192 18.44536 0.014663 -0.002737 -0.004763 -1.46204 24.60418 15.41366 -0.020913 -0.044291 -0.024820 -0.13051 25.35745 15.01346 -0.081731 -0.011953 0.007378 7.60518 1.86167 16.73909 -0.009686 -0.037861 0.000491 7.21043 0.34714 16.96133 0.016396 0.013145 -0.000177 6.08757 4.77876 16.80585 -0.005154 0.000603 0.001947 4.65334 5.35611 17.13513 0.011415 -0.000457 0.012842 8.93351 7.91451 9.18471 0.011183 0.004109 -0.020667 4.74064 9.90759 10.31430 0.010897 0.008061 -0.012555 5.80909 6.67944 14.09243 -0.005475 -0.006345 -0.011874 1.92740 18.94407 11.30011 -0.010643 0.011321 -0.025548 5.73817 2.63921 18.85595 -0.009587 0.003630 0.001611 7.87896 20.64746 9.18471 0.011183 0.004109 -0.020667 -0.83420 17.44307 16.67994 0.014542 -0.003182 -0.000395 3.68608 22.64055 10.31430 0.010897 0.008061 -0.012555 2.77519 15.69276 15.34114 -0.003999 -0.008756 -0.011023 4.75453 19.41240 14.09243 -0.005475 -0.006345 -0.011874 2.98195 6.21112 11.30011 -0.010643 0.011321 -0.025548 4.68361 15.37216 18.85595 -0.009587 0.003630 0.001611 1.76344 12.71791 19.00792 -0.005652 0.003397 -0.008523 0.22036 4.71011 16.67994 0.014542 -0.003182 -0.000395 3.82975 2.95980 15.34114 -0.003999 -0.008756 -0.011023 2.81800 -0.01504 19.00792 -0.005652 0.003397 -0.008523 1.61786 9.76073 10.32121 -0.004892 0.000233 0.001306 7.71867 10.39843 11.16702 0.000370 -0.004417 0.005597 3.08423 6.00047 15.61232 0.004006 0.001639 -0.011132 4.70565 19.65829 9.67087 -0.006265 -0.001404 -0.000959 2.79622 3.59241 18.37095 0.016642 0.002297 -0.005423 0.56331 22.49369 10.32121 -0.004892 0.000233 0.001306 5.95782 16.16333 15.49235 0.001961 0.024677 0.002173 6.66411 23.13138 11.16702 0.000370 -0.004417 0.005597 -0.18142 14.96443 14.51396 -0.008571 -0.005563 -0.000454 2.02967 18.73342 15.61232 0.004006 0.001639 -0.011132 5.76021 6.92533 9.67087 -0.006265 -0.001404 -0.000959 1.74166 16.32537 18.37095 0.016642 0.002297 -0.005423 4.42525 11.80181 20.03394 0.012580 0.035182 -0.019050 7.01238 3.43038 15.49235 0.001961 0.024677 0.002173 0.87314 2.23148 14.51396 -0.008571 -0.005563 -0.000454 3.37069 24.53476 20.03394 0.012580 0.035182 -0.019050 ----------------------------------------------------------------------------------- total drift: -0.208163 0.004110 -0.039634 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3477118607 eV energy without entropy= -1371.3477118607 energy(sigma->0) = -1371.34771186 d Force = 0.1125802E-01[ 0.673E-02, 0.158E-01] d Energy = 0.1117093E-01 0.871E-04 d Force =-0.1675437E+02[-0.167E+02,-0.168E+02] d Ewald =-0.1675434E+02-0.300E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011171 1 .order -0.011258 -0.015787 -0.006729 (g-gl).g = 0.480E-01 g.g = 0.533E-01 gl.gl = 0.652E-01 g(Force) = 0.533E-01 g(Stress)= 0.000E+00 ortho = 0.526E-02 gamma = 0.73607 trial = 0.27619 opt step = 0.48137 (harmonic = 0.48137) maximal distance =0.01450739 next E = -1371.350299 (d E = -0.01376) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.3043275E-02 (-0.2653792E+00) number of electron 1119.9999979 magnetization augmentation part 70.0839230 magnetization free energy = -0.135041779780E+04 energy without entropy= -0.135041779780E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.5584351E-02 (-0.6282974E-02) number of electron 1119.9999979 magnetization augmentation part 70.0819146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9886 0.9886 free energy = -0.135042338215E+04 energy without entropy= -0.135042338215E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3621585E-03 (-0.1445819E-03) number of electron 1119.9999979 magnetization augmentation part 70.0829953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4790 1.0515 1.9066 free energy = -0.135042301999E+04 energy without entropy= -0.135042301999E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.7120098E-04 (-0.1073512E-03) number of electron 1119.9999979 magnetization augmentation part 70.0839153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 2.2314 0.9827 0.9827 free energy = -0.135042294879E+04 energy without entropy= -0.135042294879E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.1427307E-04 (-0.1925616E-04) number of electron 1119.9999979 magnetization augmentation part 70.0839153 magnetization free energy = -0.135042296306E+04 energy without entropy= -0.135042296306E+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 -43.4404 2 -42.8016 3 -43.4404 4 -42.8146 5 -42.9724 6 -42.9541 7 -42.8158 8 -42.8016 9 -42.6092 10 -42.8146 11 -42.9724 12 -43.0305 13 -42.9541 14 -42.8158 15 -42.6092 16 -43.0305 17 -98.1200 18 -98.9328 19 -98.7608 20 -98.0656 21 -98.1200 22 -98.6708 23 -98.8874 24 -98.9328 25 -98.7608 26 -98.0656 27 -98.8880 28 -98.6708 29 -98.8874 30 -98.6451 31 -98.8880 32 -98.6451 33 -77.7277 34 -77.9159 35 -77.9294 36 -77.2870 37 -78.8815 38 -77.7277 39 -78.2381 40 -78.5656 41 -78.4235 42 -78.4506 43 -77.6037 44 -78.4572 45 -78.4408 46 -77.3640 47 -78.5892 48 -78.0563 49 -77.9026 50 -77.9159 51 -78.3820 52 -78.4573 53 -77.9294 54 -78.3785 55 -78.6587 56 -78.4783 57 -78.3508 58 -77.7876 59 -77.2870 60 -77.9733 61 -78.2022 62 -78.8288 63 -78.7090 64 -78.8554 65 -78.7546 66 -78.6454 67 -78.4961 68 -77.9509 69 -78.8815 70 -79.0660 71 -79.4077 72 -78.6660 73 -78.7544 74 -78.8875 75 -77.9919 76 -78.2381 77 -78.5656 78 -78.2189 79 -78.4235 80 -78.4506 81 -77.6037 82 -78.4639 83 -78.4572 84 -78.4408 85 -77.3640 86 -78.4242 87 -78.5892 88 -78.0563 89 -77.9026 90 -78.5314 91 -78.3820 92 -78.4573 93 -78.2817 94 -78.3785 95 -78.6587 96 -78.3942 97 -78.4783 98 -78.3508 99 -77.7876 100 -78.3776 101 -77.9733 102 -78.2022 103 -77.9703 104 -78.8288 105 -78.9180 106 -78.4768 107 -78.5540 108 -78.7090 109 -78.8554 110 -78.7546 111 -78.6550 112 -78.6454 113 -78.4961 114 -77.9509 115 -78.8426 116 -79.0660 117 -79.4077 118 -79.3257 119 -78.6660 120 -78.7544 121 -78.8875 122 -78.6734 123 -77.9919 124 -78.6507 125 -78.2189 126 -78.4639 127 -78.4242 128 -78.5314 129 -78.2817 130 -78.3942 131 -78.3776 132 -77.9703 133 -78.9180 134 -78.4768 135 -78.5540 136 -78.6550 137 -78.8426 138 -79.3257 139 -78.6734 140 -78.6507 141 -42.6582 142 -42.2133 143 -42.0088 144 -42.5009 145 -42.0057 146 -42.1613 147 -41.3817 148 -41.7406 149 -42.2327 150 -42.7244 151 -41.9331 152 -41.9915 153 -41.6860 154 -42.4124 155 -41.8168 156 -41.2210 157 -42.6582 158 -42.5611 159 -42.6852 160 -42.2133 161 -42.3689 162 -42.8546 163 -41.7221 164 -42.1953 165 -42.9018 166 -42.1956 167 -42.2047 168 -41.6981 169 -41.5787 170 -42.0417 171 -42.0088 172 -42.6648 173 -42.5009 174 -42.4581 175 -41.5166 176 -42.6661 177 -42.1584 178 -40.8784 179 -42.0057 180 -42.1613 181 -41.3817 182 -41.7279 183 -41.7406 184 -42.2327 185 -42.7244 186 -42.1513 187 -41.9331 188 -41.9915 189 -41.6860 190 -41.9869 191 -42.4124 192 -41.8168 193 -41.2210 194 -42.2518 195 -42.5611 196 -42.6852 197 -42.8511 198 -42.3689 199 -42.8546 200 -42.8593 201 -41.7221 202 -42.1953 203 -42.9018 204 -42.1939 205 -42.1956 206 -42.2047 207 -41.6981 208 -42.0059 209 -41.5787 210 -42.2247 211 -42.0417 212 -42.2025 213 -42.6648 214 -42.4581 215 -41.5166 216 -42.6661 217 -42.1584 218 -40.8784 219 -41.7279 220 -42.1513 221 -41.9869 222 -42.2518 223 -42.8511 224 -42.8593 225 -42.1939 226 -42.0059 227 -42.2247 228 -42.2025 229 -39.3672 230 -38.6125 231 -38.8674 232 -38.7237 233 -38.8284 234 -39.3672 235 -39.0654 236 -38.6125 237 -38.8070 238 -38.8674 239 -38.7237 240 -38.8284 241 -38.8299 242 -39.0654 243 -38.8070 244 -38.8299 245 -96.6374 246 -96.4143 247 -97.1324 248 -96.8205 249 -96.6696 250 -96.6374 251 -97.4162 252 -96.4143 253 -97.0014 254 -97.1324 255 -96.8205 256 -96.6696 257 -96.1737 258 -97.4162 259 -97.0014 260 -96.1737 E-fermi : -3.4312 XC(G=0): -4.1999 alpha+bet : -3.4415 Fermi energy: -3.4311555889 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0687 2.00000 2 -32.0687 2.00000 3 -31.7834 2.00000 4 -31.7834 2.00000 5 -31.5966 2.00000 6 -31.5966 2.00000 7 -31.5612 2.00000 8 -31.5612 2.00000 9 -31.5537 2.00000 10 -31.5537 2.00000 11 -31.5407 2.00000 12 -31.5407 2.00000 13 -31.4487 2.00000 14 -31.4487 2.00000 15 -31.3360 2.00000 16 -31.3360 2.00000 17 -27.3558 2.00000 18 -27.3558 2.00000 19 -27.3242 2.00000 20 -27.3242 2.00000 21 -27.2597 2.00000 22 -27.2597 2.00000 23 -27.0945 2.00000 24 -27.0945 2.00000 25 -27.0837 2.00000 26 -27.0837 2.00000 27 -27.0159 2.00000 28 -27.0159 2.00000 29 -26.4592 2.00000 30 -26.4592 2.00000 31 -26.4278 2.00000 32 -26.4278 2.00000 33 -24.0251 2.00000 34 -24.0251 2.00000 35 -23.9972 2.00000 36 -23.9971 2.00000 37 -23.8547 2.00000 38 -23.8546 2.00000 39 -23.6343 2.00000 40 -23.6329 2.00000 41 -23.5786 2.00000 42 -23.5773 2.00000 43 -23.5744 2.00000 44 -23.5724 2.00000 45 -23.5460 2.00000 46 -23.5426 2.00000 47 -23.4921 2.00000 48 -23.4904 2.00000 49 -23.4497 2.00000 50 -23.4493 2.00000 51 -23.4372 2.00000 52 -23.4364 2.00000 53 -23.4351 2.00000 54 -23.4348 2.00000 55 -23.4074 2.00000 56 -23.4073 2.00000 57 -23.4004 2.00000 58 -23.4002 2.00000 59 -23.3378 2.00000 60 -23.3373 2.00000 61 -23.2746 2.00000 62 -23.2745 2.00000 63 -23.2620 2.00000 64 -23.2619 2.00000 65 -23.2461 2.00000 66 -23.2452 2.00000 67 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0.012540 6.50294 17.30442 8.34282 -0.001500 -0.030661 0.008390 1.37609 5.32787 20.70034 -0.066224 -0.013240 -0.022895 8.71391 0.31642 10.49754 0.037357 -0.024874 0.018518 7.62779 10.74427 13.55628 -0.040138 -0.032718 -0.022600 -0.81839 14.95894 11.29396 0.008372 0.027057 -0.003218 7.16791 0.25769 10.80173 -0.053907 -0.034847 0.011600 6.07841 10.83515 13.50085 -0.017549 -0.005567 -0.009395 0.12801 13.97493 12.14854 0.001406 0.047864 -0.015595 1.07613 8.51050 11.79413 0.001237 -0.010500 -0.002177 6.68631 17.10523 13.82921 -0.009609 -0.006227 0.004054 0.51321 1.09614 21.21778 0.004561 0.082170 -0.043484 1.29006 8.37785 13.33150 -0.000138 0.010435 -0.010467 6.35531 16.98685 12.30471 -0.004236 0.013163 -0.001903 0.75280 2.55874 20.65500 0.006747 -0.022353 0.044748 2.35851 8.20450 9.09179 -0.034853 -0.005681 -0.001398 3.31344 7.17574 8.39865 0.024256 -0.030284 -0.046307 0.61730 24.33731 11.54745 -0.016422 0.006635 0.058556 5.79195 14.28696 13.71963 -0.022630 -0.000871 -0.009519 0.27984 24.40279 13.07233 -0.003533 -0.002627 -0.033062 6.15779 12.77691 13.94771 0.063709 -0.028630 -0.020089 5.05049 19.15810 18.42302 0.011684 0.021206 -0.008524 0.01080 21.54022 19.56742 -0.033161 -0.030345 0.023570 4.76472 20.71588 18.48685 -0.028160 0.058416 0.016227 0.17195 19.94910 19.96313 -0.010657 -0.028114 0.018172 5.95848 19.94389 11.28065 -0.001306 -0.008776 -0.007247 1.81265 5.46503 14.11955 0.012667 0.000384 -0.006916 5.89736 13.02318 20.41096 0.095784 0.055663 -0.020568 0.53892 14.95874 17.76229 -0.002106 -0.015453 -0.020453 6.67936 21.23749 11.84479 0.001409 -0.000778 -0.019112 1.01944 4.17558 13.64926 0.008004 -0.000608 0.006422 6.36483 14.47099 20.98632 0.053207 -0.000924 -0.018982 -0.26145 14.35302 16.52312 0.013680 0.001600 0.016033 1.58605 20.54609 16.49823 0.021315 0.006052 0.020304 6.12702 4.87060 8.87175 -0.003952 0.003758 -0.000721 1.44849 18.26447 19.67556 0.012297 -0.043180 -0.005024 4.80076 10.33771 18.35708 0.014317 0.002974 -0.038641 0.34054 20.82080 17.38354 -0.033829 -0.024539 0.012540 7.55750 4.57147 8.34282 -0.001500 -0.030661 0.008390 0.32153 18.06082 20.70034 -0.066224 -0.013240 -0.022895 6.27207 9.84002 18.44527 0.019104 -0.003746 -0.000740 6.57323 23.47722 13.55628 -0.040138 -0.032718 -0.022600 0.23617 2.22598 11.29396 0.008372 0.027057 -0.003218 -0.40892 11.86509 15.41781 -0.049394 -0.040780 -0.014766 5.02385 23.56811 13.50085 -0.017549 -0.005567 -0.009395 1.18257 1.24197 12.14854 0.001406 0.047864 -0.015595 0.91667 12.62667 15.01532 -0.083484 -0.018208 0.007026 0.02158 21.24346 11.79413 0.001237 -0.010500 -0.002177 7.74087 4.37227 13.82921 -0.009609 -0.006227 0.004054 -0.54135 13.82910 21.21778 0.004561 0.082170 -0.043484 6.55174 14.59423 16.73833 -0.013136 -0.004824 -0.023380 0.23550 21.11080 13.33150 -0.000138 0.010435 -0.010467 7.40987 4.25390 12.30471 -0.004236 0.013163 -0.001903 -0.30175 15.29170 20.65500 0.006747 -0.022353 0.044748 6.15608 13.08017 16.96094 0.035057 0.043604 0.016387 1.30395 20.93745 9.09179 -0.034853 -0.005681 -0.001398 5.03341 17.51296 16.80788 -0.001035 -0.003292 -0.002591 2.25888 19.90869 8.39865 0.024256 -0.030284 -0.046307 3.59826 18.08897 17.13635 0.037232 -0.006221 0.024768 6.84651 1.55400 13.71963 -0.022630 -0.000871 -0.009519 7.21235 0.04396 13.94771 0.063709 -0.028630 -0.020089 6.10505 6.42514 18.42302 0.011684 0.021206 -0.008524 1.06536 8.80726 19.56742 -0.033161 -0.030345 0.023570 5.81928 7.98292 18.48685 -0.028160 0.058416 0.016227 1.22651 7.21614 19.96313 -0.010657 -0.028114 0.018172 1.59348 2.22578 17.76229 -0.002106 -0.015453 -0.020453 0.79311 1.62007 16.52312 0.013680 0.001600 0.016033 3.74620 23.07067 18.35708 0.014317 0.002974 -0.038641 5.21751 22.57298 18.44527 0.019104 -0.003746 -0.000740 -1.46348 24.59805 15.41781 -0.049394 -0.040780 -0.014766 -0.13789 25.35962 15.01532 -0.083484 -0.018208 0.007026 7.60629 1.86127 16.73833 -0.013136 -0.004824 -0.023380 7.21064 0.34722 16.96094 0.035057 0.043604 0.016387 6.08797 4.78001 16.80788 -0.001035 -0.003292 -0.002591 4.65282 5.35601 17.13635 0.037232 -0.006221 0.024768 8.93590 7.91282 9.18495 0.011230 0.003506 -0.020016 4.74193 9.90688 10.31442 0.010629 0.005445 -0.007271 5.80968 6.67940 14.09224 -0.008207 -0.009282 -0.012794 1.92852 18.94385 11.30050 -0.013089 0.010747 -0.024657 5.73770 2.63724 18.85565 -0.010465 0.002774 0.001754 7.88134 20.64577 9.18495 0.011230 0.003506 -0.020016 -0.83326 17.44351 16.68115 0.013229 -0.004405 -0.002490 3.68737 22.63984 10.31442 0.010629 0.005445 -0.007271 2.77590 15.69276 15.34183 -0.000316 -0.009847 -0.011805 4.75512 19.41236 14.09224 -0.008207 -0.009282 -0.012794 2.98308 6.21090 11.30050 -0.013089 0.010747 -0.024657 4.68314 15.37019 18.85565 -0.010465 0.002774 0.001754 1.76401 12.71817 19.00834 -0.007021 0.003915 -0.009008 0.22130 4.71055 16.68115 0.013229 -0.004405 -0.002490 3.83046 2.95980 15.34183 -0.000316 -0.009847 -0.011805 2.81857 -0.01479 19.00834 -0.007021 0.003915 -0.009008 1.61851 9.76248 10.32126 -0.004092 0.001552 0.001191 7.71995 10.39814 11.16793 0.000983 -0.003932 0.006166 3.08523 6.00036 15.61301 0.003558 0.003475 -0.008974 4.70533 19.65736 9.66992 -0.005998 -0.002362 -0.002043 2.79620 3.59200 18.37205 0.015927 0.002340 -0.006901 0.56395 22.49544 10.32126 -0.004092 0.001552 0.001191 5.95825 16.16472 15.49342 0.002593 0.025255 0.000673 6.66539 23.13109 11.16793 0.000983 -0.003932 0.006166 -0.18003 14.96540 14.51391 -0.008696 -0.006951 -0.004442 2.03067 18.73332 15.61301 0.003558 0.003475 -0.008974 5.75989 6.92441 9.66992 -0.005998 -0.002362 -0.002043 1.74164 16.32495 18.37205 0.015927 0.002340 -0.006901 4.42690 11.80553 20.03248 0.017545 0.036451 -0.018044 7.01281 3.43177 15.49342 0.002593 0.025255 0.000673 0.87453 2.23245 14.51391 -0.008696 -0.006951 -0.004442 3.37234 24.53849 20.03248 0.017545 0.036451 -0.018044 ----------------------------------------------------------------------------------- total drift: -0.177493 0.113568 0.005070 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3503937364 eV energy without entropy= -1371.3503937364 energy(sigma->0) = -1371.35039374 d Force = 0.2569529E-02[ 0.140E-03, 0.500E-02] d Energy = 0.2681876E-02-0.112E-03 d Force =-0.1240628E+02[-0.124E+02,-0.124E+02] d Ewald =-0.1240627E+02-0.155E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1954131E-02 (-0.3819795E+00) number of electron 1119.9999967 magnetization augmentation part 70.0880223 magnetization free energy = -0.135042490292E+04 energy without entropy= -0.135042490292E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7875957E-02 (-0.8755685E-02) number of electron 1119.9999967 magnetization augmentation part 70.0872964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8938 0.8938 free energy = -0.135043277888E+04 energy without entropy= -0.135043277888E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4106637E-03 (-0.1907195E-03) number of electron 1119.9999967 magnetization augmentation part 70.0876763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4148 1.0495 1.7802 free energy = -0.135043236821E+04 energy without entropy= -0.135043236821E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1037025E-03 (-0.1621094E-03) number of electron 1119.9999967 magnetization augmentation part 70.0879952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 2.1002 0.9437 0.9437 free energy = -0.135043226451E+04 energy without entropy= -0.135043226451E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.7531082E-05 (-0.2722282E-04) number of electron 1119.9999967 magnetization augmentation part 70.0879952 magnetization free energy = -0.135043227204E+04 energy without entropy= -0.135043227204E+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 -43.4428 2 -42.8021 3 -43.4428 4 -42.8141 5 -42.9731 6 -42.9584 7 -42.8141 8 -42.8021 9 -42.6083 10 -42.8141 11 -42.9731 12 -43.0280 13 -42.9584 14 -42.8141 15 -42.6083 16 -43.0280 17 -98.1213 18 -98.9303 19 -98.7623 20 -98.0641 21 -98.1213 22 -98.6701 23 -98.8848 24 -98.9303 25 -98.7623 26 -98.0641 27 -98.8912 28 -98.6701 29 -98.8848 30 -98.6416 31 -98.8912 32 -98.6416 33 -77.7250 34 -77.9168 35 -77.9366 36 -77.2854 37 -78.8767 38 -77.7250 39 -78.2271 40 -78.5578 41 -78.4170 42 -78.4572 43 -77.6100 44 -78.4515 45 -78.4428 46 -77.3659 47 -78.5910 48 -78.0560 49 -77.8969 50 -77.9168 51 -78.3881 52 -78.4587 53 -77.9366 54 -78.3706 55 -78.6517 56 -78.4791 57 -78.3545 58 -77.7826 59 -77.2854 60 -77.9877 61 -78.2077 62 -78.8296 63 -78.7097 64 -78.8564 65 -78.7536 66 -78.6461 67 -78.4991 68 -77.9479 69 -78.8767 70 -79.0588 71 -79.4056 72 -78.6658 73 -78.7560 74 -78.8823 75 -78.0009 76 -78.2271 77 -78.5578 78 -78.2142 79 -78.4170 80 -78.4572 81 -77.6100 82 -78.4647 83 -78.4515 84 -78.4428 85 -77.3659 86 -78.4314 87 -78.5910 88 -78.0560 89 -77.8969 90 -78.5400 91 -78.3881 92 -78.4587 93 -78.2791 94 -78.3706 95 -78.6517 96 -78.3844 97 -78.4791 98 -78.3545 99 -77.7826 100 -78.3765 101 -77.9877 102 -78.2077 103 -77.9742 104 -78.8296 105 -78.9144 106 -78.4751 107 -78.5608 108 -78.7097 109 -78.8564 110 -78.7536 111 -78.6588 112 -78.6461 113 -78.4991 114 -77.9479 115 -78.8426 116 -79.0588 117 -79.4056 118 -79.3200 119 -78.6658 120 -78.7560 121 -78.8823 122 -78.6734 123 -78.0009 124 -78.6479 125 -78.2142 126 -78.4647 127 -78.4314 128 -78.5400 129 -78.2791 130 -78.3844 131 -78.3765 132 -77.9742 133 -78.9144 134 -78.4751 135 -78.5608 136 -78.6588 137 -78.8426 138 -79.3200 139 -78.6734 140 -78.6479 141 -42.6418 142 -42.1874 143 -42.0062 144 -42.5012 145 -42.0057 146 -42.1642 147 -41.3946 148 -41.7378 149 -42.2295 150 -42.7304 151 -41.9320 152 -41.9919 153 -41.6732 154 -42.4099 155 -41.8272 156 -41.2109 157 -42.6418 158 -42.5498 159 -42.6695 160 -42.1874 161 -42.3573 162 -42.8549 163 -41.7230 164 -42.2025 165 -42.8972 166 -42.1936 167 -42.2089 168 -41.6923 169 -41.5930 170 -42.0392 171 -42.0062 172 -42.6734 173 -42.5012 174 -42.4480 175 -41.5142 176 -42.6810 177 -42.1574 178 -40.8877 179 -42.0057 180 -42.1642 181 -41.3946 182 -41.7360 183 -41.7378 184 -42.2295 185 -42.7304 186 -42.1613 187 -41.9320 188 -41.9919 189 -41.6732 190 -41.9894 191 -42.4099 192 -41.8272 193 -41.2109 194 -42.2525 195 -42.5498 196 -42.6695 197 -42.8351 198 -42.3573 199 -42.8549 200 -42.8671 201 -41.7230 202 -42.2025 203 -42.8972 204 -42.1949 205 -42.1936 206 -42.2089 207 -41.6923 208 -42.0076 209 -41.5930 210 -42.2188 211 -42.0392 212 -42.2031 213 -42.6734 214 -42.4480 215 -41.5142 216 -42.6810 217 -42.1574 218 -40.8877 219 -41.7360 220 -42.1613 221 -41.9894 222 -42.2525 223 -42.8351 224 -42.8671 225 -42.1949 226 -42.0076 227 -42.2188 228 -42.2031 229 -39.3683 230 -38.6172 231 -38.8679 232 -38.7266 233 -38.8274 234 -39.3683 235 -39.0642 236 -38.6172 237 -38.8074 238 -38.8679 239 -38.7266 240 -38.8274 241 -38.8296 242 -39.0642 243 -38.8074 244 -38.8296 245 -96.6395 246 -96.4182 247 -97.1321 248 -96.8216 249 -96.6691 250 -96.6395 251 -97.4127 252 -96.4182 253 -97.0048 254 -97.1321 255 -96.8216 256 -96.6691 257 -96.1704 258 -97.4127 259 -97.0048 260 -96.1704 E-fermi : -3.4300 XC(G=0): -4.1994 alpha+bet : -3.4415 Fermi energy: -3.4300355827 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0698 2.00000 2 -32.0698 2.00000 3 -31.7823 2.00000 4 -31.7823 2.00000 5 -31.5970 2.00000 6 -31.5970 2.00000 7 -31.5607 2.00000 8 -31.5607 2.00000 9 -31.5531 2.00000 10 -31.5531 2.00000 11 -31.5410 2.00000 12 -31.5410 2.00000 13 -31.4515 2.00000 14 -31.4515 2.00000 15 -31.3406 2.00000 16 -31.3406 2.00000 17 -27.3557 2.00000 18 -27.3557 2.00000 19 -27.3267 2.00000 20 -27.3267 2.00000 21 -27.2650 2.00000 22 -27.2650 2.00000 23 -27.1061 2.00000 24 -27.1061 2.00000 25 -27.0866 2.00000 26 -27.0865 2.00000 27 -27.0203 2.00000 28 -27.0202 2.00000 29 -26.4570 2.00000 30 -26.4570 2.00000 31 -26.4335 2.00000 32 -26.4335 2.00000 33 -24.0200 2.00000 34 -24.0200 2.00000 35 -23.9934 2.00000 36 -23.9934 2.00000 37 -23.8480 2.00000 38 -23.8480 2.00000 39 -23.6344 2.00000 40 -23.6330 2.00000 41 -23.5764 2.00000 42 -23.5755 2.00000 43 -23.5742 2.00000 44 -23.5731 2.00000 45 -23.5369 2.00000 46 -23.5338 2.00000 47 -23.4841 2.00000 48 -23.4817 2.00000 49 -23.4496 2.00000 50 -23.4493 2.00000 51 -23.4377 2.00000 52 -23.4370 2.00000 53 -23.4355 2.00000 54 -23.4350 2.00000 55 -23.4085 2.00000 56 -23.4085 2.00000 57 -23.3993 2.00000 58 -23.3992 2.00000 59 -23.3370 2.00000 60 -23.3365 2.00000 61 -23.2816 2.00000 62 -23.2815 2.00000 63 -23.2665 2.00000 64 -23.2664 2.00000 65 -23.2505 2.00000 66 -23.2501 2.00000 67 -23.2424 2.00000 68 -23.2416 2.00000 69 -23.2062 2.00000 70 -23.2058 2.00000 71 -23.1480 2.00000 72 -23.1479 2.00000 73 -23.1111 2.00000 74 -23.1103 2.00000 75 -23.1026 2.00000 76 -23.1017 2.00000 77 -23.0948 2.00000 78 -23.0945 2.00000 79 -23.0613 2.00000 80 -23.0610 2.00000 81 -23.0481 2.00000 82 -23.0475 2.00000 83 -23.0423 2.00000 84 -23.0420 2.00000 85 -23.0261 2.00000 86 -23.0259 2.00000 87 -22.9928 2.00000 88 -22.9922 2.00000 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0.000162 0.021195 -0.018203 1.67026 11.60397 11.54922 -0.010702 0.016734 0.058933 1.33362 11.66985 13.07311 -0.001784 0.002470 -0.023173 7.01328 7.21020 11.27948 0.000873 -0.006376 -0.004693 0.75896 18.19953 14.11959 0.017905 0.007143 -0.002072 6.95638 0.29358 20.41225 0.067213 0.044546 -0.012969 7.73435 8.50416 11.84386 -0.000250 -0.008842 -0.017632 -0.03274 16.90980 13.64929 0.007191 0.015617 0.000282 7.42103 1.74540 20.98012 0.032164 0.031740 0.013696 2.64197 7.81265 16.49940 0.017366 0.009093 0.020561 5.07378 17.60324 8.86970 0.001824 -0.000443 -0.002058 2.50222 5.52975 19.67701 -0.000831 -0.023464 0.018341 1.39545 8.08817 17.38429 -0.014432 -0.016800 0.003366 6.50425 17.30252 8.34133 0.020969 -0.015338 0.003643 1.37381 5.32742 20.70066 -0.046795 0.008125 -0.027717 8.71555 0.31682 10.49860 0.001248 0.005989 0.016523 7.62419 10.74548 13.55047 -0.040195 -0.032709 -0.021678 -0.81985 14.96073 11.29099 0.042722 -0.002148 -0.004886 7.16786 0.25589 10.80084 0.000162 0.021195 -0.018203 6.07436 10.83715 13.50218 0.002348 -0.004196 0.005289 0.12360 13.97708 12.15003 0.003324 0.045613 -0.009344 1.07661 8.51203 11.79323 -0.000653 -0.010596 -0.005486 6.68624 17.10591 13.82888 -0.012771 -0.018831 0.025330 0.51034 1.09612 21.21530 0.003404 0.073450 -0.033104 1.28959 8.37826 13.33027 -0.001067 0.009367 -0.009337 6.35598 16.98721 12.30457 -0.013774 0.001331 -0.011025 0.75367 2.55819 20.65479 0.011216 -0.036668 0.036815 2.35648 8.20537 9.09417 -0.039645 0.024183 0.008983 3.30567 7.17546 8.39519 -0.023292 -0.027821 -0.028385 0.61570 24.33693 11.54922 -0.010702 0.016734 0.058933 5.79080 14.28753 13.71675 -0.014038 0.031058 0.006616 0.27906 24.40280 13.07311 -0.001784 0.002470 -0.023173 6.15839 12.77761 13.94701 0.052915 -0.009471 -0.031872 5.04935 19.15880 18.42329 0.010707 0.015339 -0.012711 0.00990 21.54021 19.56795 -0.009768 -0.004435 0.021254 4.76471 20.71719 18.48713 -0.026094 0.053138 0.014701 0.17126 19.94859 19.96261 0.010002 -0.037561 0.025738 5.95872 19.94316 11.27948 0.000873 -0.006376 -0.004693 1.81352 5.46658 14.11959 0.017905 0.007143 -0.002072 5.90182 13.02653 20.41225 0.067213 0.044546 -0.012969 0.53864 14.95904 17.76139 0.010506 -0.004806 -0.012497 6.67979 21.23711 11.84386 -0.000250 -0.008842 -0.017632 1.02182 4.17684 13.64929 0.007191 0.015617 0.000282 6.36647 14.47835 20.98012 0.032164 0.031740 0.013696 -0.26013 14.35307 16.52275 0.007375 0.003002 -0.006045 1.58742 20.54560 16.49940 0.017366 0.009093 0.020561 6.12833 4.87029 8.86970 0.001824 -0.000443 -0.002058 1.44766 18.26271 19.67701 -0.000831 -0.023464 0.018341 4.80093 10.33971 18.35511 0.014457 0.006553 -0.037053 0.34090 20.82113 17.38429 -0.014432 -0.016800 0.003366 7.55881 4.56957 8.34133 0.020969 -0.015338 0.003643 0.31925 18.06037 20.70066 -0.046795 0.008125 -0.027717 6.27226 9.84123 18.44517 0.010488 -0.001602 -0.003943 6.56963 23.47844 13.55047 -0.040195 -0.032709 -0.021678 0.23471 2.22778 11.29099 0.042722 -0.002148 -0.004886 -0.41138 11.85716 15.42253 -0.038205 -0.045389 -0.022638 5.01981 23.57010 13.50218 0.002348 -0.004196 0.005289 1.17815 1.24413 12.15003 0.003324 0.045613 -0.009344 0.90659 12.62898 15.01765 -0.063625 0.012170 0.005347 0.02205 21.24499 11.79323 -0.000653 -0.010596 -0.005486 7.74080 4.37295 13.82888 -0.012771 -0.018831 0.025330 -0.54422 13.82908 21.21530 0.003404 0.073450 -0.033104 6.55286 14.59368 16.73707 -0.011094 0.003712 -0.021226 0.23504 21.11122 13.33027 -0.001067 0.009367 -0.009337 7.41054 4.25426 12.30457 -0.013774 0.001331 -0.011025 -0.30089 15.29114 20.65479 0.011216 -0.036668 0.036815 6.15687 13.08093 16.96072 0.026092 0.025062 0.011188 1.30192 20.93833 9.09417 -0.039645 0.024183 0.008983 5.03386 17.51440 16.81026 -0.006577 -0.000290 0.005831 2.25111 19.90841 8.39519 -0.023292 -0.027821 -0.028385 3.59822 18.08876 17.13818 0.026334 -0.003940 0.021119 6.84536 1.55458 13.71675 -0.014038 0.031058 0.006616 7.21295 0.04465 13.94701 0.052915 -0.009471 -0.031872 6.10391 6.42584 18.42329 0.010707 0.015339 -0.012711 1.06446 8.80726 19.56795 -0.009768 -0.004435 0.021254 5.81927 7.98424 18.48713 -0.026094 0.053138 0.014701 1.22582 7.21563 19.96261 0.010002 -0.037561 0.025738 1.59320 2.22609 17.76139 0.010506 -0.004806 -0.012497 0.79443 1.62011 16.52275 0.007375 0.003002 -0.006045 3.74637 23.07267 18.35511 0.014457 0.006553 -0.037053 5.21771 22.57418 18.44517 0.010488 -0.001602 -0.003943 -1.46594 24.59011 15.42253 -0.038205 -0.045389 -0.022638 -0.14797 25.36193 15.01765 -0.063625 0.012170 0.005347 7.60742 1.86072 16.73707 -0.011094 0.003712 -0.021226 7.21143 0.34798 16.96072 0.026092 0.025062 0.011188 6.08842 4.78145 16.81026 -0.006577 -0.000290 0.005831 4.65278 5.35580 17.13818 0.026334 -0.003940 0.021119 8.93892 7.91085 9.18494 0.012227 0.002179 -0.020892 4.74363 9.90612 10.31446 0.011372 0.008485 -0.009293 5.81025 6.67921 14.09181 -0.006156 -0.008189 -0.010712 1.92965 18.94376 11.30059 -0.015509 0.006875 -0.022981 5.73699 2.63493 18.85531 -0.008228 0.006249 0.003402 7.88436 20.64381 9.18494 0.012227 0.002179 -0.020892 -0.83193 17.44397 16.68256 0.011945 -0.005102 -0.006156 3.68907 22.63907 10.31446 0.011372 0.008485 -0.009293 2.77674 15.69261 15.34248 0.001507 -0.008847 -0.011678 4.75569 19.41217 14.09181 -0.006156 -0.008189 -0.010712 2.98421 6.21081 11.30059 -0.015509 0.006875 -0.022981 4.68243 15.36789 18.85531 -0.008228 0.006249 0.003402 1.76458 12.71853 19.00870 -0.006580 0.004239 -0.009288 0.22263 4.71101 16.68256 0.011945 -0.005102 -0.006156 3.83130 2.95965 15.34248 0.001507 -0.008847 -0.011678 2.81914 -0.01442 19.00870 -0.006580 0.004239 -0.009288 1.61922 9.76459 10.32133 -0.002895 0.004857 0.003386 7.72150 10.39773 11.16912 0.001217 -0.003385 0.005932 3.08647 6.00029 15.61370 0.003551 0.004211 -0.007979 4.70486 19.65622 9.66875 -0.005479 -0.001295 -0.002236 2.79642 3.59154 18.37325 0.015228 0.003918 -0.007316 0.56466 22.49755 10.32133 -0.002895 0.004857 0.003386 5.95879 16.16677 15.49471 0.003109 0.025697 0.001145 6.66694 23.13069 11.16912 0.001217 -0.003385 0.005932 -0.17850 14.96645 14.51377 -0.008039 -0.006935 -0.008167 2.03191 18.73325 15.61370 0.003551 0.004211 -0.007979 5.75942 6.92327 9.66875 -0.005479 -0.001295 -0.002236 1.74186 16.32450 18.37325 0.015228 0.003918 -0.007316 4.42913 11.81053 20.03047 0.017955 0.035612 -0.018862 7.01335 3.43382 15.49471 0.003109 0.025697 0.001145 0.87605 2.23350 14.51377 -0.008039 -0.006935 -0.008167 3.37457 24.54349 20.03047 0.017955 0.035612 -0.018862 ----------------------------------------------------------------------------------- total drift: -0.214955 0.076503 0.041331 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3605217615 eV energy without entropy= -1371.3605217615 energy(sigma->0) = -1371.36052176 d Force = 0.1006260E-01[ 0.790E-02, 0.122E-01] d Energy = 0.1012803E-01-0.654E-04 d Force =-0.1033167E+02[-0.103E+02,-0.104E+02] d Ewald =-0.1033166E+02-0.705E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010128 1 .order -0.010063 -0.012226 -0.007899 (g-gl).g = 0.411E-01 g.g = 0.380E-01 gl.gl = 0.533E-01 g(Force) = 0.380E-01 g(Stress)= 0.000E+00 ortho = 0.681E-03 gamma = 0.77163 trial = 0.31722 opt step = 0.89630 (harmonic = 0.89630) maximal distance =0.02080359 next E = -1371.367666 (d E = -0.01727) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1931566E-01 (-0.1272764E+01) number of electron 1119.9999962 magnetization augmentation part 70.0960730 magnetization free energy = -0.135041294885E+04 energy without entropy= -0.135041294885E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2628712E-01 (-0.2924051E-01) number of electron 1119.9999962 magnetization augmentation part 70.0953240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8959 0.8959 free energy = -0.135043923598E+04 energy without entropy= -0.135043923598E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1447268E-02 (-0.6297891E-03) number of electron 1119.9999962 magnetization augmentation part 70.0953309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 1.0556 1.7678 free energy = -0.135043778871E+04 energy without entropy= -0.135043778871E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.4251582E-03 (-0.5397753E-03) number of electron 1119.9999962 magnetization augmentation part 70.0954676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 2.1030 0.9524 0.9524 free energy = -0.135043736355E+04 energy without entropy= -0.135043736355E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8721778E-05 (-0.9324738E-04) number of electron 1119.9999962 magnetization augmentation part 70.0954676 magnetization free energy = -0.135043735483E+04 energy without entropy= -0.135043735483E+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 -43.4458 2 -42.8030 3 -43.4458 4 -42.8110 5 -42.9734 6 -42.9665 7 -42.8108 8 -42.8030 9 -42.6077 10 -42.8110 11 -42.9734 12 -43.0213 13 -42.9665 14 -42.8108 15 -42.6077 16 -43.0213 17 -98.1222 18 -98.9249 19 -98.7641 20 -98.0629 21 -98.1222 22 -98.6666 23 -98.8792 24 -98.9249 25 -98.7641 26 -98.0629 27 -98.8962 28 -98.6666 29 -98.8792 30 -98.6344 31 -98.8962 32 -98.6344 33 -77.7177 34 -77.9160 35 -77.9485 36 -77.2811 37 -78.8666 38 -77.7177 39 -78.2065 40 -78.5436 41 -78.4043 42 -78.4696 43 -77.6235 44 -78.4398 45 -78.4455 46 -77.3713 47 -78.5936 48 -78.0542 49 -77.8873 50 -77.9160 51 -78.3972 52 -78.4608 53 -77.9485 54 -78.3549 55 -78.6386 56 -78.4799 57 -78.3604 58 -77.7765 59 -77.2811 60 -78.0123 61 -78.2169 62 -78.8306 63 -78.7109 64 -78.8584 65 -78.7516 66 -78.6464 67 -78.5038 68 -77.9435 69 -78.8666 70 -79.0440 71 -79.4003 72 -78.6647 73 -78.7592 74 -78.8749 75 -78.0165 76 -78.2065 77 -78.5436 78 -78.2051 79 -78.4043 80 -78.4696 81 -77.6235 82 -78.4653 83 -78.4398 84 -78.4455 85 -77.3713 86 -78.4435 87 -78.5936 88 -78.0542 89 -77.8873 90 -78.5549 91 -78.3972 92 -78.4608 93 -78.2735 94 -78.3549 95 -78.6386 96 -78.3664 97 -78.4799 98 -78.3604 99 -77.7765 100 -78.3737 101 -78.0123 102 -78.2169 103 -77.9806 104 -78.8306 105 -78.9068 106 -78.4720 107 -78.5734 108 -78.7109 109 -78.8584 110 -78.7516 111 -78.6664 112 -78.6464 113 -78.5038 114 -77.9435 115 -78.8414 116 -79.0440 117 -79.4003 118 -79.3073 119 -78.6647 120 -78.7592 121 -78.8749 122 -78.6738 123 -78.0165 124 -78.6434 125 -78.2051 126 -78.4653 127 -78.4435 128 -78.5549 129 -78.2735 130 -78.3664 131 -78.3737 132 -77.9806 133 -78.9068 134 -78.4720 135 -78.5734 136 -78.6664 137 -78.8414 138 -79.3073 139 -78.6738 140 -78.6434 141 -42.6104 142 -42.1396 143 -42.0007 144 -42.5011 145 -42.0059 146 -42.1694 147 -41.4196 148 -41.7329 149 -42.2239 150 -42.7398 151 -41.9286 152 -41.9925 153 -41.6517 154 -42.4033 155 -41.8453 156 -41.1941 157 -42.6104 158 -42.5266 159 -42.6394 160 -42.1396 161 -42.3341 162 -42.8540 163 -41.7235 164 -42.2165 165 -42.8910 166 -42.1892 167 -42.2172 168 -41.6848 169 -41.6171 170 -42.0327 171 -42.0007 172 -42.6887 173 -42.5011 174 -42.4287 175 -41.5102 176 -42.7080 177 -42.1549 178 -40.9052 179 -42.0059 180 -42.1694 181 -41.4196 182 -41.7515 183 -41.7329 184 -42.2239 185 -42.7398 186 -42.1800 187 -41.9286 188 -41.9925 189 -41.6517 190 -41.9921 191 -42.4033 192 -41.8453 193 -41.1941 194 -42.2517 195 -42.5266 196 -42.6394 197 -42.8010 198 -42.3341 199 -42.8540 200 -42.8771 201 -41.7235 202 -42.2165 203 -42.8910 204 -42.1963 205 -42.1892 206 -42.2172 207 -41.6848 208 -42.0105 209 -41.6171 210 -42.2086 211 -42.0327 212 -42.2050 213 -42.6887 214 -42.4287 215 -41.5102 216 -42.7080 217 -42.1549 218 -40.9052 219 -41.7515 220 -42.1800 221 -41.9921 222 -42.2517 223 -42.8010 224 -42.8771 225 -42.1963 226 -42.0105 227 -42.2086 228 -42.2050 229 -39.3698 230 -38.6247 231 -38.8696 232 -38.7320 233 -38.8271 234 -39.3698 235 -39.0625 236 -38.6247 237 -38.8092 238 -38.8696 239 -38.7320 240 -38.8271 241 -38.8291 242 -39.0625 243 -38.8092 244 -38.8291 245 -96.6421 246 -96.4245 247 -97.1317 248 -96.8232 249 -96.6691 250 -96.6421 251 -97.4066 252 -96.4245 253 -97.0115 254 -97.1317 255 -96.8232 256 -96.6691 257 -96.1644 258 -97.4066 259 -97.0115 260 -96.1644 E-fermi : -3.4303 XC(G=0): -4.1982 alpha+bet : -3.4415 Fermi energy: -3.4302897050 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0714 2.00000 2 -32.0714 2.00000 3 -31.7806 2.00000 4 -31.7806 2.00000 5 -31.5988 2.00000 6 -31.5988 2.00000 7 -31.5604 2.00000 8 -31.5604 2.00000 9 -31.5527 2.00000 10 -31.5527 2.00000 11 -31.5427 2.00000 12 -31.5427 2.00000 13 -31.4568 2.00000 14 -31.4568 2.00000 15 -31.3479 2.00000 16 -31.3479 2.00000 17 -27.3551 2.00000 18 -27.3551 2.00000 19 -27.3310 2.00000 20 -27.3310 2.00000 21 -27.2729 2.00000 22 -27.2729 2.00000 23 -27.1264 2.00000 24 -27.1264 2.00000 25 -27.0923 2.00000 26 -27.0923 2.00000 27 -27.0263 2.00000 28 -27.0263 2.00000 29 -26.4509 2.00000 30 -26.4509 2.00000 31 -26.4460 2.00000 32 -26.4460 2.00000 33 -24.0090 2.00000 34 -24.0089 2.00000 35 -23.9831 2.00000 36 -23.9831 2.00000 37 -23.8343 2.00000 38 -23.8342 2.00000 39 -23.6337 2.00000 40 -23.6324 2.00000 41 -23.5777 2.00000 42 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11.66988 13.07454 0.000850 0.011525 -0.004956 7.01370 7.20885 11.27735 0.004376 -0.002832 -0.000076 0.76053 18.20235 14.11967 0.026773 0.018857 0.006785 6.96452 0.29971 20.41461 0.010683 0.020531 0.000166 7.73515 8.50347 11.84218 -0.003622 -0.023881 -0.015217 -0.02839 16.91209 13.64933 0.005289 0.044921 -0.010832 7.42403 1.75884 20.96882 -0.003929 0.083033 0.065038 2.64446 7.81176 16.50154 0.009276 0.015336 0.021092 5.07618 17.60267 8.86596 0.011863 -0.008824 -0.004655 2.50070 5.52653 19.67965 -0.024768 0.011881 0.060079 1.39611 8.08877 17.38566 0.020238 -0.003483 -0.013598 6.50665 17.29906 8.33862 0.062003 0.012086 -0.005440 1.36965 5.32660 20.70125 -0.010905 0.047254 -0.035822 8.71853 0.31755 10.50053 -0.066445 0.062662 0.011604 7.61762 10.74770 13.53989 -0.042992 -0.033104 -0.019104 -0.82251 14.96401 11.28557 0.105954 -0.058688 -0.007478 7.16777 0.25261 10.79924 0.095425 0.121518 -0.073535 6.06699 10.84079 13.50461 0.039382 -0.002041 0.032142 0.11554 13.98102 12.15276 0.005168 0.042063 -0.001063 1.07747 8.51482 11.79158 -0.004644 -0.011479 -0.012090 6.68612 17.10714 13.82829 -0.019073 -0.042566 0.064559 0.50510 1.09608 21.21078 0.000362 0.057926 -0.016330 1.28874 8.37902 13.32804 -0.003042 0.007302 -0.007343 6.35721 16.98786 12.30432 -0.031837 -0.021104 -0.027981 0.75525 2.55718 20.65440 0.019159 -0.063531 0.022036 2.35277 8.20697 9.09852 -0.047798 0.077612 0.027217 3.29148 7.17495 8.38887 -0.113959 -0.022080 0.006689 0.61279 24.33624 11.55245 -0.000491 0.034773 0.059682 5.78871 14.28857 13.71149 0.000601 0.089210 0.035296 0.27763 24.40284 13.07454 0.000850 0.011525 -0.004956 6.15948 12.77887 13.94574 0.033272 0.024456 -0.053570 5.04726 19.16007 18.42379 0.008419 0.004615 -0.020450 0.00827 21.54020 19.56891 0.032095 0.042308 0.016834 4.76471 20.71960 18.48764 -0.023083 0.043729 0.011720 0.16998 19.94766 19.96166 0.047008 -0.054786 0.039276 5.95914 19.94181 11.27735 0.004376 -0.002832 -0.000076 1.81509 5.46940 14.11967 0.026773 0.018857 0.006785 5.90996 13.03266 20.41461 0.010683 0.020531 0.000166 0.53812 14.95960 17.75974 0.032880 0.013704 0.001834 6.68059 21.23642 11.84218 -0.003622 -0.023881 -0.015217 1.02617 4.17913 13.64933 0.005289 0.044921 -0.010832 6.36947 14.49179 20.96882 -0.003929 0.083033 0.065038 -0.25773 14.35315 16.52207 -0.004902 0.004989 -0.047073 1.58990 20.54471 16.50154 0.009276 0.015336 0.021092 6.13073 4.86972 8.86596 0.011863 -0.008824 -0.004655 1.44614 18.25948 19.67965 -0.024768 0.011881 0.060079 4.80125 10.34336 18.35151 0.014314 0.011915 -0.034754 0.34155 20.82172 17.38566 0.020238 -0.003483 -0.013598 7.56121 4.56610 8.33862 0.062003 0.012086 -0.005440 0.31509 18.05956 20.70125 -0.010905 0.047254 -0.035822 6.27263 9.84343 18.44497 -0.006134 0.001867 -0.010299 6.56307 23.48065 13.53989 -0.042992 -0.033104 -0.019104 0.23205 2.23106 11.28557 0.105954 -0.058688 -0.007478 -0.41589 11.84267 15.43116 -0.013714 -0.053182 -0.039119 5.01243 23.57375 13.50461 0.039382 -0.002041 0.032142 1.17009 1.24807 12.15276 0.005168 0.042063 -0.001063 0.88819 12.63320 15.02190 -0.033435 0.060353 0.002339 0.02291 21.24778 11.79158 -0.004644 -0.011479 -0.012090 7.74067 4.37419 13.82829 -0.019073 -0.042566 0.064559 -0.54946 13.82904 21.21078 0.000362 0.057926 -0.016330 6.55491 14.59267 16.73476 -0.007515 0.019021 -0.017478 0.23418 21.11197 13.32804 -0.003042 0.007302 -0.007343 7.41177 4.25491 12.30432 -0.031837 -0.021104 -0.027981 -0.29931 15.29013 20.65440 0.019159 -0.063531 0.022036 6.15830 13.08232 16.96033 0.009111 -0.010186 0.001218 1.29821 20.93993 9.09852 -0.047798 0.077612 0.027217 5.03469 17.51704 16.81461 -0.017335 0.004206 0.021047 2.23692 19.90790 8.38887 -0.113959 -0.022080 0.006689 3.59814 18.08838 17.14152 0.006111 -0.000200 0.014112 6.84327 1.55562 13.71149 0.000601 0.089210 0.035296 7.21404 0.04592 13.94574 0.033272 0.024456 -0.053570 6.10182 6.42712 18.42379 0.008419 0.004615 -0.020450 1.06283 8.80725 19.56891 0.032095 0.042308 0.016834 5.81927 7.98664 18.48764 -0.023083 0.043729 0.011720 1.22454 7.21471 19.96166 0.047008 -0.054786 0.039276 1.59268 2.22665 17.75974 0.032880 0.013704 0.001834 0.79683 1.62020 16.52207 -0.004902 0.004989 -0.047073 3.74669 23.07631 18.35151 0.014314 0.011915 -0.034754 5.21807 22.57638 18.44497 -0.006134 0.001867 -0.010299 -1.47045 24.57562 15.43116 -0.013714 -0.053182 -0.039119 -0.16637 25.36615 15.02190 -0.033435 0.060353 0.002339 7.60947 1.85971 16.73476 -0.007515 0.019021 -0.017478 7.21286 0.34937 16.96033 0.009111 -0.010186 0.001218 6.08925 4.78408 16.81461 -0.017335 0.004206 0.021047 4.65270 5.35542 17.14152 0.006111 -0.000200 0.014112 8.94442 7.90727 9.18490 0.007272 0.002816 -0.021524 4.74672 9.90472 10.31452 0.005558 0.014020 -0.010718 5.81129 6.67887 14.09104 -0.004621 -0.003070 -0.006790 1.93173 18.94359 11.30075 -0.018955 0.003075 -0.024130 5.73568 2.63072 18.85469 -0.007740 0.007666 0.002889 7.88986 20.64023 9.18490 0.007272 0.002816 -0.021524 -0.82951 17.44480 16.68513 0.011750 -0.008691 -0.009018 3.69217 22.63768 10.31452 0.005558 0.014020 -0.010718 2.77828 15.69233 15.34367 -0.001563 -0.012323 -0.013190 4.75674 19.41182 14.09104 -0.004621 -0.003070 -0.006790 2.98629 6.21064 11.30075 -0.018955 0.003075 -0.024130 4.68112 15.36368 18.85469 -0.007740 0.007666 0.002889 1.76563 12.71919 19.00936 -0.008513 0.003255 -0.009037 0.22505 4.71185 16.68513 0.011750 -0.008691 -0.009018 3.83284 2.95938 15.34367 -0.001563 -0.012323 -0.013190 2.82018 -0.01376 19.00936 -0.008513 0.003255 -0.009037 1.62051 9.76844 10.32145 -0.000576 0.009984 0.007629 7.72433 10.39700 11.17129 0.001098 -0.003397 0.005097 3.08874 6.00017 15.61496 0.003706 0.003366 -0.007777 4.70400 19.65414 9.66662 -0.004556 -0.000043 -0.001888 2.79681 3.59071 18.37544 0.013569 0.006377 -0.007907 0.56595 22.50140 10.32145 -0.000576 0.009984 0.007629 5.95979 16.17051 15.49707 0.002748 0.026191 0.001158 6.66977 23.12995 11.17129 0.001098 -0.003397 0.005097 -0.17572 14.96837 14.51353 -0.007290 -0.007225 -0.014687 2.03418 18.73312 15.61496 0.003706 0.003366 -0.007777 5.75856 6.92118 9.66662 -0.004556 -0.000043 -0.001888 1.74226 16.32366 18.37544 0.013569 0.006377 -0.007907 4.43321 11.81966 20.02680 0.018572 0.034254 -0.019250 7.01435 3.43755 15.49707 0.002748 0.026191 0.001158 0.87884 2.23542 14.51353 -0.007290 -0.007225 -0.014687 3.37865 24.55262 20.02680 0.018572 0.034254 -0.019250 ----------------------------------------------------------------------------------- total drift: -0.160129 0.170747 0.145562 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3669035804 eV energy without entropy= -1371.3669035804 energy(sigma->0) = -1371.36690358 d Force = 0.6673400E-02[-0.107E-02, 0.144E-01] d Energy = 0.6381819E-02 0.292E-03 d Force =-0.1863859E+02[-0.185E+02,-0.188E+02] d Ewald =-0.1863853E+02-0.592E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.2954540E-02 (-0.1820125E+00) number of electron 1119.9999966 magnetization augmentation part 70.0931622 magnetization free energy = -0.135044031809E+04 energy without entropy= -0.135044031809E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3808113E-02 (-0.4168809E-02) number of electron 1119.9999966 magnetization augmentation part 70.0948147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8774 0.8774 free energy = -0.135044412620E+04 energy without entropy= -0.135044412620E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1542683E-03 (-0.8360194E-04) number of electron 1119.9999966 magnetization augmentation part 70.0937611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 1.0039 1.9429 free energy = -0.135044397193E+04 energy without entropy= -0.135044397193E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.8063857E-05 (-0.8229086E-04) number of electron 1119.9999966 magnetization augmentation part 70.0937611 magnetization free energy = -0.135044396387E+04 energy without entropy= -0.135044396387E+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 -43.4464 2 -42.8020 3 -43.4464 4 -42.8103 5 -42.9743 6 -42.9692 7 -42.8088 8 -42.8020 9 -42.6068 10 -42.8103 11 -42.9743 12 -43.0224 13 -42.9692 14 -42.8088 15 -42.6068 16 -43.0224 17 -98.1176 18 -98.9224 19 -98.7699 20 -98.0673 21 -98.1176 22 -98.6707 23 -98.8809 24 -98.9224 25 -98.7699 26 -98.0673 27 -98.8992 28 -98.6707 29 -98.8809 30 -98.6343 31 -98.8992 32 -98.6343 33 -77.7182 34 -77.9160 35 -77.9436 36 -77.2720 37 -78.8665 38 -77.7182 39 -78.2117 40 -78.5435 41 -78.4023 42 -78.4699 43 -77.6227 44 -78.4412 45 -78.4480 46 -77.3742 47 -78.5901 48 -78.0641 49 -77.8973 50 -77.9160 51 -78.3995 52 -78.4605 53 -77.9436 54 -78.3587 55 -78.6403 56 -78.4752 57 -78.3665 58 -77.7737 59 -77.2720 60 -78.0073 61 -78.2166 62 -78.8323 63 -78.7104 64 -78.8582 65 -78.7484 66 -78.6473 67 -78.5058 68 -77.9453 69 -78.8665 70 -79.0404 71 -79.4005 72 -78.6642 73 -78.7582 74 -78.8706 75 -78.0214 76 -78.2117 77 -78.5435 78 -78.2057 79 -78.4023 80 -78.4699 81 -77.6227 82 -78.4712 83 -78.4412 84 -78.4480 85 -77.3742 86 -78.4427 87 -78.5901 88 -78.0641 89 -77.8973 90 -78.5568 91 -78.3995 92 -78.4605 93 -78.2744 94 -78.3587 95 -78.6403 96 -78.3634 97 -78.4752 98 -78.3665 99 -77.7737 100 -78.3772 101 -78.0073 102 -78.2166 103 -77.9772 104 -78.8323 105 -78.9035 106 -78.4722 107 -78.5766 108 -78.7104 109 -78.8582 110 -78.7484 111 -78.6681 112 -78.6473 113 -78.5058 114 -77.9453 115 -78.8431 116 -79.0404 117 -79.4005 118 -79.3032 119 -78.6642 120 -78.7582 121 -78.8706 122 -78.6740 123 -78.0214 124 -78.6422 125 -78.2057 126 -78.4712 127 -78.4427 128 -78.5568 129 -78.2744 130 -78.3634 131 -78.3772 132 -77.9772 133 -78.9035 134 -78.4722 135 -78.5766 136 -78.6681 137 -78.8431 138 -79.3032 139 -78.6740 140 -78.6422 141 -42.6102 142 -42.1440 143 -42.0054 144 -42.5033 145 -42.0062 146 -42.1672 147 -41.4280 148 -41.7319 149 -42.2283 150 -42.7297 151 -41.9305 152 -41.9989 153 -41.6549 154 -42.4034 155 -41.8457 156 -41.1910 157 -42.6102 158 -42.5203 159 -42.6431 160 -42.1440 161 -42.3306 162 -42.8552 163 -41.7226 164 -42.2113 165 -42.8879 166 -42.1898 167 -42.2145 168 -41.6817 169 -41.6168 170 -42.0448 171 -42.0054 172 -42.6812 173 -42.5033 174 -42.4261 175 -41.5101 176 -42.7110 177 -42.1502 178 -40.9053 179 -42.0062 180 -42.1672 181 -41.4280 182 -41.7547 183 -41.7319 184 -42.2283 185 -42.7297 186 -42.1812 187 -41.9305 188 -41.9989 189 -41.6549 190 -41.9952 191 -42.4034 192 -41.8457 193 -41.1910 194 -42.2540 195 -42.5203 196 -42.6431 197 -42.7920 198 -42.3306 199 -42.8552 200 -42.8709 201 -41.7226 202 -42.2113 203 -42.8879 204 -42.1925 205 -42.1898 206 -42.2145 207 -41.6817 208 -42.0127 209 -41.6168 210 -42.2084 211 -42.0448 212 -42.2064 213 -42.6812 214 -42.4261 215 -41.5101 216 -42.7110 217 -42.1502 218 -40.9053 219 -41.7547 220 -42.1812 221 -41.9952 222 -42.2540 223 -42.7920 224 -42.8709 225 -42.1925 226 -42.0127 227 -42.2084 228 -42.2064 229 -39.3717 230 -38.6257 231 -38.8691 232 -38.7329 233 -38.8252 234 -39.3717 235 -39.0622 236 -38.6257 237 -38.8091 238 -38.8691 239 -38.7329 240 -38.8252 241 -38.8281 242 -39.0622 243 -38.8091 244 -38.8281 245 -96.6438 246 -96.4251 247 -97.1320 248 -96.8219 249 -96.6689 250 -96.6438 251 -97.4060 252 -96.4251 253 -97.0141 254 -97.1320 255 -96.8219 256 -96.6689 257 -96.1612 258 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-23.5751 2.00000 43 -23.5733 2.00000 44 -23.5719 2.00000 45 -23.5172 2.00000 46 -23.5142 2.00000 47 -23.4712 2.00000 48 -23.4666 2.00000 49 -23.4490 2.00000 50 -23.4468 2.00000 51 -23.4377 2.00000 52 -23.4375 2.00000 53 -23.4354 2.00000 54 -23.4352 2.00000 55 -23.4107 2.00000 56 -23.4106 2.00000 57 -23.3979 2.00000 58 -23.3978 2.00000 59 -23.3349 2.00000 60 -23.3344 2.00000 61 -23.2942 2.00000 62 -23.2940 2.00000 63 -23.2779 2.00000 64 -23.2778 2.00000 65 -23.2606 2.00000 66 -23.2604 2.00000 67 -23.2407 2.00000 68 -23.2401 2.00000 69 -23.2167 2.00000 70 -23.2164 2.00000 71 -23.1419 2.00000 72 -23.1417 2.00000 73 -23.1041 2.00000 74 -23.1039 2.00000 75 -23.0939 2.00000 76 -23.0930 2.00000 77 -23.0896 2.00000 78 -23.0891 2.00000 79 -23.0653 2.00000 80 -23.0641 2.00000 81 -23.0609 2.00000 82 -23.0604 2.00000 83 -23.0550 2.00000 84 -23.0543 2.00000 85 -23.0238 2.00000 86 -23.0238 2.00000 87 -23.0069 2.00000 88 -23.0063 2.00000 89 -22.9823 2.00000 90 -22.9821 2.00000 91 -22.9114 2.00000 92 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0.040852 0.003546 1.07777 8.51582 11.79089 -0.005618 -0.014411 -0.010890 6.68596 17.10738 13.82843 -0.015769 -0.036472 0.053449 0.50311 1.09640 21.20896 -0.001091 0.047692 -0.008686 1.28840 8.37935 13.32714 -0.002234 0.006886 -0.002038 6.35750 16.98799 12.30407 -0.027683 -0.017409 -0.021849 0.75596 2.55643 20.65438 0.021917 -0.063337 0.015641 2.35109 8.20802 9.10034 -0.046136 0.058264 0.020330 3.28544 7.17463 8.38650 -0.092567 -0.024759 -0.001026 0.61168 24.33617 11.55401 0.001740 0.028824 0.042475 5.78792 14.28947 13.70969 -0.001032 0.062312 0.028643 0.27709 24.40292 13.07505 0.000622 0.013269 0.004064 6.16008 12.77949 13.94495 0.035373 0.024162 -0.049851 5.04652 19.16059 18.42387 0.007704 -0.001245 -0.022656 0.00783 21.54044 19.56937 0.030657 0.036734 0.017751 4.76458 20.72076 18.48790 -0.009729 0.026271 0.018168 0.16977 19.94700 19.96152 0.045272 -0.048095 0.038120 5.95933 19.94128 11.27654 0.003626 -0.002716 0.000475 1.81584 5.47058 14.11974 0.020914 0.016941 0.000955 5.91312 13.03511 20.41551 -0.012234 0.008639 0.005076 0.53811 14.95989 17.75912 0.037933 0.015540 0.007475 6.68087 21.23602 11.84145 -0.004547 -0.024774 -0.013876 1.02785 4.18026 13.64929 0.001295 0.033298 -0.009553 6.37059 14.49738 20.96488 -0.003243 0.066059 0.058403 -0.25685 14.35321 16.52155 -0.005788 0.001801 -0.042922 1.59090 20.54446 16.50247 0.008327 0.012111 0.019487 6.13172 4.86945 8.86451 0.001695 0.006406 0.003047 1.44543 18.25832 19.68099 -0.017043 0.008267 0.051497 4.80145 10.34482 18.34994 0.012599 0.015058 -0.030947 0.34191 20.82193 17.38610 0.023577 -0.004493 -0.015030 7.56247 4.56485 8.33755 0.046896 0.008275 -0.000853 0.31345 18.05951 20.70127 -0.003714 0.051981 -0.034904 6.27273 9.84427 18.44484 -0.005523 0.003046 -0.007662 6.56032 23.48131 13.53575 -0.035387 -0.036050 -0.023826 0.23164 2.23197 11.28346 0.085085 -0.049646 -0.003590 -0.41768 11.83685 15.43422 -0.013968 -0.055906 -0.040459 5.00984 23.57512 13.50572 0.039163 -0.003364 0.029540 1.16706 1.24980 12.15379 0.004507 0.040852 0.003546 0.88100 12.63514 15.02353 -0.037159 0.046005 0.001364 0.02321 21.24878 11.79089 -0.005618 -0.014411 -0.010890 7.74052 4.37442 13.82843 -0.015769 -0.036472 0.053449 -0.55145 13.82935 21.20896 -0.001091 0.047692 -0.008686 6.55565 14.59239 16.73379 -0.004535 0.012080 -0.005099 0.23384 21.11230 13.32714 -0.002234 0.006886 -0.002038 7.41206 4.25504 12.30407 -0.027683 -0.017409 -0.021849 -0.29860 15.28939 20.65438 0.021917 -0.063337 0.015641 6.15889 13.08279 16.96019 0.001591 -0.025005 -0.001821 1.29653 20.94097 9.10034 -0.046136 0.058264 0.020330 5.03491 17.51806 16.81638 -0.015926 0.001746 0.020271 2.23088 19.90758 8.38650 -0.092567 -0.024759 -0.001026 3.59815 18.08823 17.14288 0.000168 -0.000280 0.012108 6.84248 1.55652 13.70969 -0.001032 0.062312 0.028643 7.21464 0.04654 13.94495 0.035373 0.024162 -0.049851 6.10108 6.42763 18.42387 0.007704 -0.001245 -0.022656 1.06238 8.80748 19.56937 0.030657 0.036734 0.017751 5.81913 7.98781 18.48790 -0.009729 0.026271 0.018168 1.22432 7.21404 19.96152 0.045272 -0.048095 0.038120 1.59267 2.22694 17.75912 0.037933 0.015540 0.007475 0.79771 1.62026 16.52155 -0.005788 0.001801 -0.042922 3.74689 23.07777 18.34994 0.012599 0.015058 -0.030947 5.21817 22.57723 18.44484 -0.005523 0.003046 -0.007662 -1.47224 24.56981 15.43422 -0.013968 -0.055906 -0.040459 -0.17356 25.36810 15.02353 -0.037159 0.046005 0.001364 7.61021 1.85944 16.73379 -0.004535 0.012080 -0.005099 7.21345 0.34984 16.96019 0.001591 -0.025005 -0.001821 6.08947 4.78511 16.81638 -0.015926 0.001746 0.020271 4.65271 5.35528 17.14288 0.000168 -0.000280 0.012108 8.94656 7.90592 9.18477 0.003979 0.008889 -0.020129 4.74794 9.90427 10.31449 0.006360 0.013730 -0.011482 5.81167 6.67872 14.09071 -0.002854 -0.002762 -0.005446 1.93242 18.94354 11.30067 -0.018045 0.001849 -0.022796 5.73514 2.62916 18.85447 -0.006063 0.006652 0.000892 7.89200 20.63888 9.18477 0.003979 0.008889 -0.020129 -0.82852 17.44507 16.68605 0.012264 -0.009114 -0.008104 3.69338 22.63723 10.31449 0.006360 0.013730 -0.011482 2.77886 15.69216 15.34405 -0.000695 -0.014048 -0.011622 4.75711 19.41167 14.09071 -0.002854 -0.002762 -0.005446 2.98697 6.21059 11.30067 -0.018045 0.001849 -0.022796 4.68058 15.36212 18.85447 -0.006063 0.006652 0.000892 1.76598 12.71946 19.00956 -0.009340 0.000337 -0.009280 0.22604 4.71212 16.68605 0.012264 -0.009114 -0.008104 3.83342 2.95921 15.34405 -0.000695 -0.014048 -0.011622 2.82053 -0.01349 19.00956 -0.009340 0.000337 -0.009280 1.62100 9.76997 10.32154 -0.000181 0.006865 0.007855 7.72542 10.39669 11.17214 0.000910 -0.004538 0.004435 3.08963 6.00014 15.61539 0.002300 0.002095 -0.007960 4.70364 19.65334 9.66580 -0.002829 0.000996 -0.000307 2.79704 3.59042 18.37623 0.012288 0.006757 -0.009220 0.56644 22.50292 10.32154 -0.000181 0.006865 0.007855 5.96018 16.17208 15.49798 0.003460 0.022821 -0.000812 6.67086 23.12965 11.17214 0.000910 -0.004538 0.004435 -0.17470 14.96906 14.51335 -0.008036 -0.011220 -0.014123 2.03507 18.73309 15.61539 0.002300 0.002095 -0.007960 5.75820 6.92039 9.66580 -0.002829 0.000996 -0.000307 1.74248 16.32338 18.37623 0.012288 0.006757 -0.009220 4.43487 11.82333 20.02530 0.016526 0.028211 -0.017130 7.01474 3.43912 15.49798 0.003460 0.022821 -0.000812 0.87986 2.23611 14.51335 -0.008036 -0.011220 -0.014123 3.38031 24.55629 20.02530 0.016526 0.028211 -0.017130 ----------------------------------------------------------------------------------- total drift: -0.199773 0.380339 0.009306 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3742766616 eV energy without entropy= -1371.3742766616 energy(sigma->0) = -1371.37427666 d Force = 0.6913977E-02[ 0.566E-02, 0.816E-02] d Energy = 0.7373081E-02-0.459E-03 d Force =-0.2070541E+01[-0.205E+01,-0.209E+01] d Ewald =-0.2070536E+01-0.459E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007373 1 .order -0.006914 -0.008164 -0.005664 (g-gl).g = 0.716E-01 g.g = 0.732E-01 gl.gl = 0.380E-01 g(Force) = 0.732E-01 g(Stress)= 0.000E+00 ortho =-0.185E-02 gamma = 1.88337 trial = 0.11707 opt step = 0.20702 (harmonic = 0.38225) maximal distance =0.00987904 next E = -1371.376661 (d E = -0.00976) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1963602E-02 (-0.1083004E+00) number of electron 1119.9999969 magnetization augmentation part 70.0914539 magnetization free energy = -0.135044593554E+04 energy without entropy= -0.135044593554E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2223378E-02 (-0.2494511E-02) number of electron 1119.9999969 magnetization augmentation part 70.0930366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8814 0.8814 free energy = -0.135044815891E+04 energy without entropy= -0.135044815891E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.9177410E-04 (-0.5439296E-04) number of electron 1119.9999969 magnetization augmentation part 70.0930366 magnetization free energy = -0.135044806714E+04 energy without entropy= -0.135044806714E+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 -43.4463 2 -42.8013 3 -43.4463 4 -42.8104 5 -42.9748 6 -42.9706 7 -42.8082 8 -42.8013 9 -42.6070 10 -42.8104 11 -42.9748 12 -43.0238 13 -42.9706 14 -42.8082 15 -42.6070 16 -43.0238 17 -98.1159 18 -98.9210 19 -98.7727 20 -98.0678 21 -98.1159 22 -98.6706 23 -98.8801 24 -98.9210 25 -98.7727 26 -98.0678 27 -98.9012 28 -98.6706 29 -98.8801 30 -98.6340 31 -98.9012 32 -98.6340 33 -77.7100 34 -77.9204 35 -77.9452 36 -77.2653 37 -78.8665 38 -77.7100 39 -78.2182 40 -78.5346 41 -78.4008 42 -78.4782 43 -77.6236 44 -78.4383 45 -78.4466 46 -77.3772 47 -78.5889 48 -78.0676 49 -77.8940 50 -77.9204 51 -78.4003 52 -78.4658 53 -77.9452 54 -78.3593 55 -78.6415 56 -78.4722 57 -78.3686 58 -77.7792 59 -77.2653 60 -78.0050 61 -78.2167 62 -78.8347 63 -78.7094 64 -78.8582 65 -78.7534 66 -78.6487 67 -78.5071 68 -77.9458 69 -78.8665 70 -79.0348 71 -79.3997 72 -78.6615 73 -78.7580 74 -78.8719 75 -78.0275 76 -78.2182 77 -78.5346 78 -78.2065 79 -78.4008 80 -78.4782 81 -77.6236 82 -78.4754 83 -78.4383 84 -78.4466 85 -77.3772 86 -78.4444 87 -78.5889 88 -78.0676 89 -77.8940 90 -78.5599 91 -78.4003 92 -78.4658 93 -78.2708 94 -78.3593 95 -78.6415 96 -78.3661 97 -78.4722 98 -78.3686 99 -77.7792 100 -78.3789 101 -78.0050 102 -78.2167 103 -77.9767 104 -78.8347 105 -78.9027 106 -78.4705 107 -78.5787 108 -78.7094 109 -78.8582 110 -78.7534 111 -78.6689 112 -78.6487 113 -78.5071 114 -77.9458 115 -78.8440 116 -79.0348 117 -79.3997 118 -79.2979 119 -78.6615 120 -78.7580 121 -78.8719 122 -78.6756 123 -78.0275 124 -78.6458 125 -78.2065 126 -78.4754 127 -78.4444 128 -78.5599 129 -78.2708 130 -78.3661 131 -78.3789 132 -77.9767 133 -78.9027 134 -78.4705 135 -78.5787 136 -78.6689 137 -78.8440 138 -79.2979 139 -78.6756 140 -78.6458 141 -42.6113 142 -42.1482 143 -42.0091 144 -42.5061 145 -42.0061 146 -42.1654 147 -41.4354 148 -41.7306 149 -42.2306 150 -42.7262 151 -41.9322 152 -42.0031 153 -41.6566 154 -42.4033 155 -41.8452 156 -41.1894 157 -42.6113 158 -42.5171 159 -42.6481 160 -42.1482 161 -42.3300 162 -42.8558 163 -41.7221 164 -42.2070 165 -42.8869 166 -42.1894 167 -42.2123 168 -41.6806 169 -41.6154 170 -42.0469 171 -42.0091 172 -42.6751 173 -42.5061 174 -42.4250 175 -41.5103 176 -42.7117 177 -42.1466 178 -40.9037 179 -42.0061 180 -42.1654 181 -41.4354 182 -41.7573 183 -41.7306 184 -42.2306 185 -42.7262 186 -42.1818 187 -41.9322 188 -42.0031 189 -41.6566 190 -41.9979 191 -42.4033 192 -41.8452 193 -41.1894 194 -42.2560 195 -42.5171 196 -42.6481 197 -42.7889 198 -42.3300 199 -42.8558 200 -42.8642 201 -41.7221 202 -42.2070 203 -42.8869 204 -42.1899 205 -42.1894 206 -42.2123 207 -41.6806 208 -42.0160 209 -41.6154 210 -42.2080 211 -42.0469 212 -42.2082 213 -42.6751 214 -42.4250 215 -41.5103 216 -42.7117 217 -42.1466 218 -40.9037 219 -41.7573 220 -42.1818 221 -41.9979 222 -42.2560 223 -42.7889 224 -42.8642 225 -42.1899 226 -42.0160 227 -42.2080 228 -42.2082 229 -39.3723 230 -38.6254 231 -38.8688 232 -38.7329 233 -38.8247 234 -39.3723 235 -39.0621 236 -38.6254 237 -38.8091 238 -38.8688 239 -38.7329 240 -38.8247 241 -38.8278 242 -39.0621 243 -38.8091 244 -38.8278 245 -96.6447 246 -96.4257 247 -97.1321 248 -96.8202 249 -96.6692 250 -96.6447 251 -97.4049 252 -96.4257 253 -97.0157 254 -97.1321 255 -96.8202 256 -96.6692 257 -96.1578 258 -97.4049 259 -97.0157 260 -96.1578 E-fermi : -3.4312 XC(G=0): -4.1989 alpha+bet : -3.4415 Fermi energy: -3.4312036718 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0739 2.00000 2 -32.0739 2.00000 3 -31.7804 2.00000 4 -31.7804 2.00000 5 -31.5980 2.00000 6 -31.5980 2.00000 7 -31.5589 2.00000 8 -31.5589 2.00000 9 -31.5510 2.00000 10 -31.5510 2.00000 11 -31.5425 2.00000 12 -31.5425 2.00000 13 -31.4577 2.00000 14 -31.4577 2.00000 15 -31.3486 2.00000 16 -31.3486 2.00000 17 -27.3528 2.00000 18 -27.3528 2.00000 19 -27.3252 2.00000 20 -27.3252 2.00000 21 -27.2752 2.00000 22 -27.2752 2.00000 23 -27.1331 2.00000 24 -27.1331 2.00000 25 -27.0874 2.00000 26 -27.0874 2.00000 27 -27.0211 2.00000 28 -27.0210 2.00000 29 -26.4480 2.00000 30 -26.4480 2.00000 31 -26.4442 2.00000 32 -26.4442 2.00000 33 -24.0122 2.00000 34 -24.0121 2.00000 35 -23.9744 2.00000 36 -23.9743 2.00000 37 -23.8285 2.00000 38 -23.8285 2.00000 39 -23.6356 2.00000 40 -23.6343 2.00000 41 -23.5752 2.00000 42 -23.5751 2.00000 43 -23.5738 2.00000 44 -23.5734 2.00000 45 -23.5157 2.00000 46 -23.5126 2.00000 47 -23.4724 2.00000 48 -23.4680 2.00000 49 -23.4489 2.00000 50 -23.4473 2.00000 51 -23.4392 2.00000 52 -23.4391 2.00000 53 -23.4365 2.00000 54 -23.4362 2.00000 55 -23.4118 2.00000 56 -23.4117 2.00000 57 -23.3996 2.00000 58 -23.3994 2.00000 59 -23.3339 2.00000 60 -23.3335 2.00000 61 -23.2966 2.00000 62 -23.2965 2.00000 63 -23.2797 2.00000 64 -23.2796 2.00000 65 -23.2625 2.00000 66 -23.2624 2.00000 67 -23.2400 2.00000 68 -23.2394 2.00000 69 -23.2170 2.00000 70 -23.2167 2.00000 71 -23.1405 2.00000 72 -23.1403 2.00000 73 -23.1029 2.00000 74 -23.1025 2.00000 75 -23.0918 2.00000 76 -23.0913 2.00000 77 -23.0878 2.00000 78 -23.0873 2.00000 79 -23.0639 2.00000 80 -23.0636 2.00000 81 -23.0615 2.00000 82 -23.0607 2.00000 83 -23.0543 2.00000 84 -23.0533 2.00000 85 -23.0261 2.00000 86 -23.0260 2.00000 87 -23.0079 2.00000 88 -23.0072 2.00000 89 -22.9835 2.00000 90 -22.9834 2.00000 91 -22.9106 2.00000 92 -22.9103 2.00000 93 -22.8925 2.00000 94 -22.8925 2.00000 95 -22.8900 2.00000 96 -22.8900 2.00000 97 -22.8566 2.00000 98 -22.8565 2.00000 99 -22.8206 2.00000 100 -22.8205 2.00000 101 -22.8025 2.00000 102 -22.8024 2.00000 103 -22.7902 2.00000 104 -22.7898 2.00000 105 -22.7843 2.00000 106 -22.7839 2.00000 107 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5.07791 17.60220 8.86339 -0.006190 0.019048 0.007954 2.49943 5.52448 19.68202 -0.010959 0.006937 0.043640 1.39675 8.08914 17.38644 0.026333 -0.003986 -0.017204 6.50888 17.29684 8.33673 0.035208 0.006519 0.001769 1.36674 5.32652 20.70128 0.002461 0.057129 -0.035596 8.71988 0.31866 10.50195 -0.058519 0.056533 0.013420 7.61277 10.74886 13.53257 -0.029063 -0.037658 -0.028569 -0.82324 14.96563 11.28184 0.070509 -0.042512 -0.001168 7.16866 0.25162 10.79742 0.076879 0.101197 -0.065526 6.06241 10.84323 13.50657 0.038509 -0.003460 0.025609 0.11016 13.98409 12.15458 0.004143 0.041029 0.006133 1.07800 8.51659 11.79035 -0.006336 -0.015643 -0.010877 6.68584 17.10755 13.82854 -0.013059 -0.030809 0.044274 0.50158 1.09664 21.20757 -0.000809 0.041083 -0.004573 1.28814 8.37960 13.32646 -0.001376 0.008020 0.001060 6.35772 16.98809 12.30388 -0.024740 -0.013572 -0.018555 0.75650 2.55586 20.65436 0.024112 -0.061339 0.009411 2.34980 8.20882 9.10173 -0.045425 0.043000 0.013310 3.28079 7.17438 8.38468 -0.077133 -0.026461 -0.007317 0.61083 24.33612 11.55522 0.003692 0.025192 0.027999 5.78731 14.29016 13.70830 -0.002095 0.043344 0.022732 0.27668 24.40298 13.07545 0.000764 0.015670 0.009525 6.16054 12.77997 13.94434 0.037176 0.024713 -0.048428 5.04595 19.16098 18.42392 0.007471 -0.003871 -0.025061 0.00749 21.54062 19.56973 0.029305 0.032880 0.017535 4.76447 20.72165 18.48810 0.000781 0.013582 0.021841 0.16960 19.94649 19.96141 0.043484 -0.041423 0.035913 5.95947 19.94087 11.27592 0.002953 -0.001368 -0.000089 1.81642 5.47149 14.11980 0.016253 0.016314 -0.004924 5.91555 13.03699 20.41620 -0.031362 -0.001000 0.006892 0.53811 14.96012 17.75865 0.041805 0.017809 0.010489 6.68109 21.23572 11.84089 -0.005266 -0.024360 -0.014160 1.02914 4.18113 13.64926 -0.001945 0.025772 -0.009857 6.37145 14.50167 20.96185 -0.001745 0.051285 0.051710 -0.25617 14.35326 16.52115 -0.006491 0.000712 -0.041369 1.59167 20.54427 16.50319 0.007443 0.010920 0.017229 6.13247 4.86925 8.86339 -0.006190 0.019048 0.007954 1.44487 18.25743 19.68202 -0.010959 0.006937 0.043640 4.80160 10.34594 18.34874 0.011259 0.018304 -0.028504 0.34219 20.82209 17.38644 0.026333 -0.003986 -0.017204 7.56344 4.56389 8.33673 0.035208 0.006519 0.001769 0.31219 18.05948 20.70128 0.002461 0.057129 -0.035596 6.27281 9.84493 18.44474 -0.005012 0.005088 -0.006936 6.55821 23.48182 13.53257 -0.029063 -0.037658 -0.028569 0.23132 2.23268 11.28184 0.070509 -0.042512 -0.001168 -0.41906 11.83238 15.43657 -0.012546 -0.055888 -0.043637 5.00786 23.57618 13.50657 0.038509 -0.003460 0.025609 1.16472 1.25114 12.15458 0.004143 0.041029 0.006133 0.87547 12.63664 15.02478 -0.038356 0.036695 -0.000456 0.02345 21.24954 11.79035 -0.006336 -0.015643 -0.010877 7.74040 4.37460 13.82854 -0.013059 -0.030809 0.044274 -0.55298 13.82959 21.20757 -0.000809 0.041083 -0.004573 6.55622 14.59218 16.73304 -0.002296 0.008241 0.003108 0.23358 21.11255 13.32646 -0.001376 0.008020 0.001060 7.41228 4.25514 12.30388 -0.024740 -0.013572 -0.018555 -0.29805 15.28882 20.65436 0.024112 -0.061339 0.009411 6.15935 13.08315 16.96008 -0.003847 -0.035138 -0.005002 1.29524 20.94178 9.10173 -0.045425 0.043000 0.013310 5.03507 17.51885 16.81775 -0.014726 0.001064 0.018955 2.22623 19.90734 8.38468 -0.077133 -0.026461 -0.007317 3.59815 18.08812 17.14391 -0.003665 0.000692 0.010429 6.84187 1.55721 13.70830 -0.002095 0.043344 0.022732 7.21510 0.04702 13.94434 0.037176 0.024713 -0.048428 6.10050 6.42803 18.42392 0.007471 -0.003871 -0.025061 1.06205 8.80766 19.56973 0.029305 0.032880 0.017535 5.81903 7.98870 18.48810 0.000781 0.013582 0.021841 1.22416 7.21354 19.96141 0.043484 -0.041423 0.035913 1.59267 2.22716 17.75865 0.041805 0.017809 0.010489 0.79839 1.62030 16.52115 -0.006491 0.000712 -0.041369 3.74704 23.07889 18.34874 0.011259 0.018304 -0.028504 5.21825 22.57788 18.44474 -0.005012 0.005088 -0.006936 -1.47362 24.56534 15.43657 -0.012546 -0.055888 -0.043637 -0.17909 25.36959 15.02478 -0.038356 0.036695 -0.000456 7.61078 1.85923 16.73304 -0.002296 0.008241 0.003108 7.21391 0.35020 16.96008 -0.003847 -0.035138 -0.005002 6.08963 4.78589 16.81775 -0.014726 0.001064 0.018955 4.65271 5.35516 17.14391 -0.003665 0.000692 0.010429 -0.65363 7.90489 9.18467 0.004363 0.010240 -0.022061 4.74887 9.90392 10.31446 0.004728 0.014033 -0.011423 5.81195 6.67860 14.09045 -0.003362 -0.002252 -0.005738 1.93294 18.94351 11.30061 -0.019151 0.002488 -0.023043 5.73473 2.62796 18.85430 -0.005482 0.007041 -0.001552 -1.70818 20.63784 9.18467 0.004363 0.010240 -0.022061 -0.82776 17.44528 16.68676 0.010052 -0.010128 -0.012161 3.69431 22.63688 10.31446 0.004728 0.014033 -0.011423 2.77930 15.69203 15.34434 0.000885 -0.013543 -0.013403 4.75739 19.41156 14.09045 -0.003362 -0.002252 -0.005738 2.98750 6.21055 11.30061 -0.019151 0.002488 -0.023043 4.68017 15.36092 18.85430 -0.005482 0.007041 -0.001552 1.76624 12.71967 19.00972 -0.007990 0.001111 -0.009686 0.22680 4.71232 16.68676 0.010052 -0.010128 -0.012161 3.83386 2.95907 15.34434 0.000885 -0.013543 -0.013403 2.82080 -0.01328 19.00972 -0.007990 0.001111 -0.009686 1.62137 9.77114 10.32161 0.001055 0.008047 0.007145 7.72625 10.39646 11.17280 0.002429 -0.004413 0.004557 3.09031 6.00011 15.61573 0.002995 0.002461 -0.008107 4.70337 19.65273 9.66517 -0.002016 0.001701 -0.001139 2.79722 3.59021 18.37683 0.011970 0.007404 -0.009291 0.56681 22.50409 10.32161 0.001055 0.008047 0.007145 5.96048 16.17329 15.49867 0.004707 0.024501 -0.001160 6.67169 23.12942 11.17280 0.002429 -0.004413 0.004557 -0.17392 14.96959 14.51321 -0.006631 -0.012020 -0.014955 2.03575 18.73307 15.61573 0.002995 0.002461 -0.008107 5.75793 6.91978 9.66517 -0.002016 0.001701 -0.001139 1.74266 16.32316 18.37683 0.011970 0.007404 -0.009291 4.43615 11.82615 20.02414 0.017976 0.029953 -0.018342 7.01504 3.44033 15.49867 0.004707 0.024501 -0.001160 0.88064 2.23664 14.51321 -0.006631 -0.012020 -0.014955 3.38159 24.55911 20.02414 0.017976 0.029953 -0.018342 ----------------------------------------------------------------------------------- total drift: -0.244319 0.246935 0.190472 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3789349849 eV energy without entropy= -1371.3789349849 energy(sigma->0) = -1371.37893498 d Force = 0.4245534E-02[ 0.414E-02, 0.435E-02] d Energy = 0.4658323E-02-0.413E-03 d Force =-0.1561888E+01[-0.155E+01,-0.157E+01] d Ewald =-0.1561886E+01-0.167E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2082862E-02 (-0.4268585E+00) number of electron 1119.9999978 magnetization augmentation part 70.0884816 magnetization free energy = -0.135044607605E+04 energy without entropy= -0.135044607605E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.8367655E-02 (-0.9353848E-02) number of electron 1119.9999978 magnetization augmentation part 70.0914038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8861 0.8861 free energy = -0.135045444371E+04 energy without entropy= -0.135045444371E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3652890E-03 (-0.2146699E-03) number of electron 1119.9999978 magnetization augmentation part 70.0897545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 1.0185 1.8678 free energy = -0.135045407842E+04 energy without entropy= -0.135045407842E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1159620E-03 (-0.1707133E-03) number of electron 1119.9999978 magnetization augmentation part 70.0880042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3494 2.2593 0.8944 0.8944 free energy = -0.135045396246E+04 energy without entropy= -0.135045396246E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1670745E-04 (-0.3031019E-04) number of electron 1119.9999978 magnetization augmentation part 70.0880042 magnetization free energy = -0.135045397916E+04 energy without entropy= -0.135045397916E+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 -43.4468 2 -42.7987 3 -43.4468 4 -42.8113 5 -42.9766 6 -42.9754 7 -42.8063 8 -42.7987 9 -42.6068 10 -42.8113 11 -42.9766 12 -43.0290 13 -42.9754 14 -42.8063 15 -42.6068 16 -43.0290 17 -98.1083 18 -98.9184 19 -98.7804 20 -98.0751 21 -98.1083 22 -98.6766 23 -98.8822 24 -98.9184 25 -98.7804 26 -98.0751 27 -98.9068 28 -98.6766 29 -98.8822 30 -98.6348 31 -98.9068 32 -98.6348 33 -77.7080 34 -77.9201 35 -77.9377 36 -77.2493 37 -78.8650 38 -77.7080 39 -78.2271 40 -78.5339 41 -78.3987 42 -78.4797 43 -77.6243 44 -78.4425 45 -78.4508 46 -77.3832 47 -78.5838 48 -78.0820 49 -77.9111 50 -77.9201 51 -78.4046 52 -78.4667 53 -77.9377 54 -78.3666 55 -78.6437 56 -78.4654 57 -78.3780 58 -77.7760 59 -77.2493 60 -77.9983 61 -78.2169 62 -78.8373 63 -78.7079 64 -78.8585 65 -78.7458 66 -78.6514 67 -78.5101 68 -77.9496 69 -78.8650 70 -79.0308 71 -79.3990 72 -78.6610 73 -78.7559 74 -78.8652 75 -78.0330 76 -78.2271 77 -78.5339 78 -78.2090 79 -78.3987 80 -78.4797 81 -77.6243 82 -78.4848 83 -78.4425 84 -78.4508 85 -77.3832 86 -78.4445 87 -78.5838 88 -78.0820 89 -77.9111 90 -78.5643 91 -78.4046 92 -78.4667 93 -78.2740 94 -78.3666 95 -78.6437 96 -78.3622 97 -78.4654 98 -78.3780 99 -77.7760 100 -78.3861 101 -77.9983 102 -78.2169 103 -77.9738 104 -78.8373 105 -78.8984 106 -78.4734 107 -78.5856 108 -78.7079 109 -78.8585 110 -78.7458 111 -78.6729 112 -78.6514 113 -78.5101 114 -77.9496 115 -78.8494 116 -79.0308 117 -79.3990 118 -79.2924 119 -78.6610 120 -78.7559 121 -78.8652 122 -78.6764 123 -78.0330 124 -78.6441 125 -78.2090 126 -78.4848 127 -78.4445 128 -78.5643 129 -78.2740 130 -78.3622 131 -78.3861 132 -77.9738 133 -78.8984 134 -78.4734 135 -78.5856 136 -78.6729 137 -78.8494 138 -79.2924 139 -78.6764 140 -78.6441 141 -42.6095 142 -42.1551 143 -42.0174 144 -42.5094 145 -42.0042 146 -42.1607 147 -41.4520 148 -41.7280 149 -42.2389 150 -42.7060 151 -41.9355 152 -42.0136 153 -41.6631 154 -42.4054 155 -41.8455 156 -41.1844 157 -42.6095 158 -42.5074 159 -42.6511 160 -42.1551 161 -42.3242 162 -42.8571 163 -41.7183 164 -42.1995 165 -42.8829 166 -42.1914 167 -42.2083 168 -41.6771 169 -41.6088 170 -42.0700 171 -42.0174 172 -42.6659 173 -42.5094 174 -42.4232 175 -41.5117 176 -42.7167 177 -42.1414 178 -40.9042 179 -42.0042 180 -42.1607 181 -41.4520 182 -41.7624 183 -41.7280 184 -42.2389 185 -42.7060 186 -42.1842 187 -41.9355 188 -42.0136 189 -41.6631 190 -42.0053 191 -42.4054 192 -41.8455 193 -41.1844 194 -42.2616 195 -42.5074 196 -42.6511 197 -42.7710 198 -42.3242 199 -42.8571 200 -42.8571 201 -41.7183 202 -42.1995 203 -42.8829 204 -42.1856 205 -42.1914 206 -42.2083 207 -41.6771 208 -42.0213 209 -41.6088 210 -42.2106 211 -42.0700 212 -42.2111 213 -42.6659 214 -42.4232 215 -41.5117 216 -42.7167 217 -42.1414 218 -40.9042 219 -41.7624 220 -42.1842 221 -42.0053 222 -42.2616 223 -42.7710 224 -42.8571 225 -42.1856 226 -42.0213 227 -42.2106 228 -42.2111 229 -39.3742 230 -38.6243 231 -38.8675 232 -38.7316 233 -38.8221 234 -39.3742 235 -39.0621 236 -38.6243 237 -38.8091 238 -38.8675 239 -38.7316 240 -38.8221 241 -38.8265 242 -39.0621 243 -38.8091 244 -38.8265 245 -96.6440 246 -96.4260 247 -97.1326 248 -96.8172 249 -96.6687 250 -96.6440 251 -97.4049 252 -96.4260 253 -97.0219 254 -97.1326 255 -96.8172 256 -96.6687 257 -96.1553 258 -97.4049 259 -97.0219 260 -96.1553 E-fermi : -3.4318 XC(G=0): -4.1980 alpha+bet : -3.4415 Fermi energy: -3.4317768309 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0758 2.00000 2 -32.0758 2.00000 3 -31.7804 2.00000 4 -31.7804 2.00000 5 -31.5967 2.00000 6 -31.5967 2.00000 7 -31.5574 2.00000 8 -31.5574 2.00000 9 -31.5492 2.00000 10 -31.5492 2.00000 11 -31.5422 2.00000 12 -31.5422 2.00000 13 -31.4564 2.00000 14 -31.4564 2.00000 15 -31.3473 2.00000 16 -31.3473 2.00000 17 -27.3522 2.00000 18 -27.3522 2.00000 19 -27.3212 2.00000 20 -27.3211 2.00000 21 -27.2777 2.00000 22 -27.2777 2.00000 23 -27.1397 2.00000 24 -27.1397 2.00000 25 -27.0848 2.00000 26 -27.0847 2.00000 27 -27.0180 2.00000 28 -27.0180 2.00000 29 -26.4450 2.00000 30 -26.4450 2.00000 31 -26.4437 2.00000 32 -26.4437 2.00000 33 -24.0146 2.00000 34 -24.0146 2.00000 35 -23.9662 2.00000 36 -23.9661 2.00000 37 -23.8244 2.00000 38 -23.8244 2.00000 39 -23.6394 2.00000 40 -23.6382 2.00000 41 -23.5737 2.00000 42 -23.5733 2.00000 43 -23.5716 2.00000 44 -23.5714 2.00000 45 -23.5127 2.00000 46 -23.5096 2.00000 47 -23.4747 2.00000 48 -23.4709 2.00000 49 -23.4488 2.00000 50 -23.4486 2.00000 51 -23.4405 2.00000 52 -23.4397 2.00000 53 -23.4381 2.00000 54 -23.4377 2.00000 55 -23.4136 2.00000 56 -23.4133 2.00000 57 -23.4020 2.00000 58 -23.4017 2.00000 59 -23.3332 2.00000 60 -23.3327 2.00000 61 -23.2965 2.00000 62 -23.2964 2.00000 63 -23.2850 2.00000 64 -23.2849 2.00000 65 -23.2628 2.00000 66 -23.2626 2.00000 67 -23.2394 2.00000 68 -23.2388 2.00000 69 -23.2193 2.00000 70 -23.2190 2.00000 71 -23.1381 2.00000 72 -23.1378 2.00000 73 -23.1031 2.00000 74 -23.1028 2.00000 75 -23.0932 2.00000 76 -23.0929 2.00000 77 -23.0831 2.00000 78 -23.0829 2.00000 79 -23.0655 2.00000 80 -23.0644 2.00000 81 -23.0610 2.00000 82 -23.0586 2.00000 83 -23.0535 2.00000 84 -23.0519 2.00000 85 -23.0320 2.00000 86 -23.0319 2.00000 87 -23.0094 2.00000 88 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0.059081 0.082323 -0.059833 1.66368 11.60306 11.55762 0.006526 0.015949 -0.000387 1.33041 11.67014 13.07624 -0.000817 0.018202 0.023098 7.01432 7.20711 11.27467 0.001374 -0.000356 -0.000007 0.76302 18.20626 14.11990 0.007269 0.014192 -0.016006 6.97497 0.30780 20.41758 -0.068911 -0.020160 0.013117 7.73608 8.50215 11.83977 -0.007109 -0.025437 -0.013314 -0.02283 16.91581 13.64919 -0.007874 0.010556 -0.009171 7.42773 1.77730 20.95580 -0.000081 0.025489 0.041442 2.64776 7.81092 16.50463 0.005727 0.006306 0.013720 5.07942 17.60179 8.86116 -0.022602 0.044802 0.019179 2.49833 5.52269 19.68409 -0.000110 0.001989 0.030181 1.39731 8.08946 17.38712 0.031557 -0.004311 -0.020465 6.51082 17.29492 8.33509 0.011853 0.000853 0.007294 1.36422 5.32645 20.70131 0.013200 0.064661 -0.034713 8.72106 0.31963 10.50318 -0.052257 0.051876 0.014059 7.60856 10.74987 13.52621 -0.020827 -0.040049 -0.036279 -0.82388 14.96704 11.27860 0.038211 -0.028416 0.003297 7.16943 0.25076 10.79584 0.059081 0.082323 -0.059833 6.05844 10.84534 13.50827 0.038400 -0.004010 0.021160 0.10549 13.98676 12.15616 0.001571 0.040094 0.010402 1.07847 8.51812 11.78928 -0.008039 -0.019404 -0.009805 6.68560 17.10791 13.82875 -0.007951 -0.020452 0.026394 0.49852 1.09712 21.20478 -0.003460 0.026371 0.006138 1.28761 8.38010 13.32508 -0.001474 0.007001 0.005609 6.35817 16.98829 12.30349 -0.018681 -0.007046 -0.010441 0.75759 2.55472 20.65432 0.028250 -0.058484 -0.000794 2.34722 8.21043 9.10451 -0.044822 0.018502 0.003247 3.27150 7.17389 8.38104 -0.047441 -0.028294 -0.019290 0.60912 24.33602 11.55762 0.006526 0.015949 -0.000387 5.78609 14.29155 13.70553 -0.004659 0.003972 0.011818 0.27585 24.40309 13.07624 -0.000817 0.018202 0.023098 6.16147 12.78093 13.94313 0.040977 0.024541 -0.043933 5.04480 19.16177 18.42404 0.005675 -0.011455 -0.029287 0.00681 21.54098 19.57044 0.025807 0.024107 0.017940 4.76427 20.72344 18.48850 0.023096 -0.013987 0.031759 0.16926 19.94547 19.96120 0.040107 -0.029543 0.032754 5.95976 19.94006 11.27467 0.001374 -0.000356 -0.000007 1.81757 5.47331 14.11990 0.007269 0.014192 -0.016006 5.92041 13.04076 20.41758 -0.068911 -0.020160 0.013117 0.53809 14.96056 17.75770 0.049259 0.021086 0.018318 6.68152 21.23511 11.83977 -0.007109 -0.025437 -0.013314 1.03173 4.18286 13.64919 -0.007874 0.010556 -0.009171 6.37317 14.51026 20.95580 -0.000081 0.025489 0.041442 -0.25480 14.35335 16.52034 -0.007765 -0.003407 -0.035775 1.59320 20.54388 16.50463 0.005727 0.006306 0.013720 6.13398 4.86884 8.86116 -0.022602 0.044802 0.019179 1.44377 18.25565 19.68409 -0.000110 0.001989 0.030181 4.80191 10.34817 18.34633 0.008954 0.024769 -0.024132 0.34275 20.82241 17.38712 0.031557 -0.004311 -0.020465 7.56538 4.56196 8.33509 0.011853 0.000853 0.007294 0.30966 18.05941 20.70131 0.013200 0.064661 -0.034713 6.27297 9.84623 18.44453 -0.004312 0.008347 -0.004414 6.55400 23.48283 13.52621 -0.020827 -0.040049 -0.036279 0.23068 2.23408 11.27860 0.038211 -0.028416 0.003297 -0.42182 11.82344 15.44127 -0.010799 -0.059275 -0.046915 5.00388 23.57830 13.50827 0.038400 -0.004010 0.021160 1.16005 1.25381 12.15616 0.001571 0.040094 0.010402 0.86441 12.63963 15.02729 -0.047347 0.007965 -0.001964 0.02391 21.25108 11.78928 -0.008039 -0.019404 -0.009805 7.74016 4.37495 13.82875 -0.007951 -0.020452 0.026394 -0.55604 13.83007 21.20478 -0.003460 0.026371 0.006138 6.55735 14.59176 16.73154 0.002110 -0.000846 0.020715 0.23305 21.11306 13.32508 -0.001474 0.007001 0.005609 7.41272 4.25533 12.30349 -0.018681 -0.007046 -0.010441 -0.29696 15.28767 20.65432 0.028250 -0.058484 -0.000794 6.16027 13.08388 16.95986 -0.016275 -0.057772 -0.011150 1.29266 20.94339 9.10451 -0.044822 0.018502 0.003247 5.03541 17.52043 16.82047 -0.011673 -0.002215 0.015578 2.21694 19.90684 8.38104 -0.047441 -0.028294 -0.019290 3.59816 18.08789 17.14599 -0.016143 0.001714 0.005705 6.84065 1.55859 13.70553 -0.004659 0.003972 0.011818 7.21603 0.04797 13.94313 0.040977 0.024541 -0.043933 6.09936 6.42882 18.42404 0.005675 -0.011455 -0.029287 1.06137 8.80803 19.57044 0.025807 0.024107 0.017940 5.81883 7.99049 18.48850 0.023096 -0.013987 0.031759 1.22382 7.21252 19.96120 0.040107 -0.029543 0.032754 1.59265 2.22761 17.75770 0.049259 0.021086 0.018318 0.79975 1.62039 16.52034 -0.007765 -0.003407 -0.035775 3.74735 23.08113 18.34633 0.008954 0.024769 -0.024132 5.21841 22.57918 18.44453 -0.004312 0.008347 -0.004414 -1.47637 24.55640 15.44127 -0.010799 -0.059275 -0.046915 -0.19015 25.37259 15.02729 -0.047347 0.007965 -0.001964 7.61191 1.85880 16.73154 0.002110 -0.000846 0.020715 7.21483 0.35092 16.95986 -0.016275 -0.057772 -0.011150 6.08997 4.78747 16.82047 -0.011673 -0.002215 0.015578 4.65272 5.35494 17.14599 -0.016143 0.001714 0.005705 -0.65034 7.90281 9.18446 0.004412 0.014037 -0.024182 4.75073 9.90323 10.31440 -0.001092 0.017874 -0.012620 5.81252 6.67838 14.08994 -0.000986 -0.000897 -0.006791 1.93399 18.94343 11.30050 -0.022711 0.003054 -0.022353 5.73390 2.62557 18.85396 -0.006158 0.005763 -0.003958 -1.70490 20.63577 9.18446 0.004412 0.014037 -0.024182 -0.82624 17.44569 16.68819 0.010446 -0.010995 -0.017410 3.69617 22.63618 10.31440 -0.001092 0.017874 -0.012620 2.78019 15.69176 15.34492 0.002948 -0.013443 -0.012656 4.75796 19.41133 14.08994 -0.000986 -0.000897 -0.006791 2.98855 6.21048 11.30050 -0.022711 0.003054 -0.022353 4.67934 15.35852 18.85396 -0.006158 0.005763 -0.003958 1.76678 12.72009 19.01003 -0.007211 0.000361 -0.009456 0.22831 4.71274 16.68819 0.010446 -0.010995 -0.017410 3.83475 2.95880 15.34492 0.002948 -0.013443 -0.012656 2.82134 -0.01287 19.01003 -0.007211 0.000361 -0.009456 1.62212 9.77348 10.32175 0.001819 0.007016 0.007337 7.72791 10.39600 11.17411 0.004047 -0.005375 0.004564 3.09167 6.00007 15.61640 0.003282 0.001965 -0.007545 4.70282 19.65151 9.66391 0.000119 0.002745 -0.001468 2.79757 3.58977 18.37805 0.009986 0.008606 -0.010242 0.56756 22.50643 10.32175 0.001819 0.007016 0.007337 5.96109 16.17570 15.50006 0.006140 0.022810 -0.003401 6.67335 23.12896 11.17411 0.004047 -0.005375 0.004564 -0.17235 14.97065 14.51294 -0.005125 -0.016061 -0.015667 2.03711 18.73302 15.61640 0.003282 0.001965 -0.007545 5.75738 6.91856 9.66391 0.000119 0.002745 -0.001468 1.74301 16.32273 18.37805 0.009986 0.008606 -0.010242 4.43870 11.83179 20.02182 0.017093 0.027491 -0.019894 7.01565 3.44274 15.50006 0.006140 0.022810 -0.003401 0.88221 2.23770 14.51294 -0.005125 -0.016061 -0.015667 3.38414 24.56474 20.02182 0.017093 0.027491 -0.019894 ----------------------------------------------------------------------------------- total drift: -0.229867 0.318507 0.227922 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3858717796 eV energy without entropy= -1371.3858717796 energy(sigma->0) = -1371.38587178 d Force = 0.6674352E-02[ 0.507E-02, 0.828E-02] d Energy = 0.6936795E-02-0.262E-03 d Force =-0.3048469E+01[-0.300E+01,-0.310E+01] d Ewald =-0.3048444E+01-0.249E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3113664E-01 (-0.1722473E+01) number of electron 1119.9999996 magnetization augmentation part 70.0824382 magnetization free energy = -0.135042282582E+04 energy without entropy= -0.135042282582E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3567680E-01 (-0.3915648E-01) number of electron 1119.9999996 magnetization augmentation part 70.0889278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8617 0.8617 free energy = -0.135045850262E+04 energy without entropy= -0.135045850262E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1681508E-02 (-0.8021533E-03) number of electron 1119.9999996 magnetization augmentation part 70.0845862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4495 1.0120 1.8870 free energy = -0.135045682111E+04 energy without entropy= -0.135045682111E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5880643E-03 (-0.7636082E-03) number of electron 1119.9999996 magnetization augmentation part 70.0800181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 2.1902 0.8990 0.8990 free energy = -0.135045623304E+04 energy without entropy= -0.135045623304E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1262061E-04 (-0.1346431E-03) number of electron 1119.9999996 magnetization augmentation part 70.0813341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 2.4207 0.9980 0.9980 0.8382 free energy = -0.135045622042E+04 energy without entropy= -0.135045622042E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2019024E-04 (-0.4202988E-04) number of electron 1119.9999996 magnetization augmentation part 70.0813341 magnetization free energy = -0.135045624061E+04 energy without entropy= -0.135045624061E+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 -43.4470 2 -42.7939 3 -43.4470 4 -42.8127 5 -42.9796 6 -42.9833 7 -42.8030 8 -42.7939 9 -42.6075 10 -42.8127 11 -42.9796 12 -43.0381 13 -42.9833 14 -42.8030 15 -42.6075 16 -43.0381 17 -98.0956 18 -98.9130 19 -98.7939 20 -98.0863 21 -98.0956 22 -98.6848 23 -98.8839 24 -98.9130 25 -98.7939 26 -98.0863 27 -98.9170 28 -98.6848 29 -98.8839 30 -98.6363 31 -98.9170 32 -98.6363 33 -77.6960 34 -77.9245 35 -77.9292 36 -77.2199 37 -78.8629 38 -77.6960 39 -78.2472 40 -78.5214 41 -78.3940 42 -78.4921 43 -77.6268 44 -78.4436 45 -78.4535 46 -77.3958 47 -78.5758 48 -78.1052 49 -77.9297 50 -77.9245 51 -78.4113 52 -78.4743 53 -77.9292 54 -78.3765 55 -78.6482 56 -78.4525 57 -78.3925 58 -77.7793 59 -77.2199 60 -77.9870 61 -78.2167 62 -78.8438 63 -78.7042 64 -78.8584 65 -78.7436 66 -78.6565 67 -78.5149 68 -77.9550 69 -78.8629 70 -79.0171 71 -79.3965 72 -78.6560 73 -78.7530 74 -78.8589 75 -78.0454 76 -78.2472 77 -78.5214 78 -78.2137 79 -78.3940 80 -78.4921 81 -77.6268 82 -78.5032 83 -78.4436 84 -78.4535 85 -77.3958 86 -78.4472 87 -78.5758 88 -78.1052 89 -77.9297 90 -78.5744 91 -78.4113 92 -78.4743 93 -78.2742 94 -78.3765 95 -78.6482 96 -78.3610 97 -78.4525 98 -78.3925 99 -77.7793 100 -78.3976 101 -77.9870 102 -78.2167 103 -77.9704 104 -78.8438 105 -78.8923 106 -78.4746 107 -78.5962 108 -78.7042 109 -78.8584 110 -78.7436 111 -78.6790 112 -78.6565 113 -78.5149 114 -77.9550 115 -78.8575 116 -79.0171 117 -79.3965 118 -79.2764 119 -78.6560 120 -78.7530 121 -78.8589 122 -78.6799 123 -78.0454 124 -78.6468 125 -78.2137 126 -78.5032 127 -78.4472 128 -78.5744 129 -78.2742 130 -78.3610 131 -78.3976 132 -77.9704 133 -78.8923 134 -78.4746 135 -78.5962 136 -78.6790 137 -78.8575 138 -79.2764 139 -78.6799 140 -78.6468 141 -42.6072 142 -42.1698 143 -42.0333 144 -42.5173 145 -42.0009 146 -42.1517 147 -41.4854 148 -41.7224 149 -42.2527 150 -42.6708 151 -41.9420 152 -42.0326 153 -41.6736 154 -42.4079 155 -41.8445 156 -41.1752 157 -42.6072 158 -42.4886 159 -42.6603 160 -42.1698 161 -42.3147 162 -42.8579 163 -41.7119 164 -42.1837 165 -42.8763 166 -42.1930 167 -42.2000 168 -41.6718 169 -41.5961 170 -42.0996 171 -42.0333 172 -42.6456 173 -42.5173 174 -42.4195 175 -41.5137 176 -42.7232 177 -42.1297 178 -40.9020 179 -42.0009 180 -42.1517 181 -41.4854 182 -41.7726 183 -41.7224 184 -42.2527 185 -42.6708 186 -42.1882 187 -41.9420 188 -42.0326 189 -41.6736 190 -42.0188 191 -42.4079 192 -41.8445 193 -41.1752 194 -42.2719 195 -42.4886 196 -42.6603 197 -42.7398 198 -42.3147 199 -42.8579 200 -42.8334 201 -41.7119 202 -42.1837 203 -42.8763 204 -42.1769 205 -42.1930 206 -42.2000 207 -41.6718 208 -42.0332 209 -41.5961 210 -42.2134 211 -42.0996 212 -42.2176 213 -42.6456 214 -42.4195 215 -41.5137 216 -42.7232 217 -42.1297 218 -40.9020 219 -41.7726 220 -42.1882 221 -42.0188 222 -42.2719 223 -42.7398 224 -42.8334 225 -42.1769 226 -42.0332 227 -42.2134 228 -42.2176 229 -39.3764 230 -38.6218 231 -38.8652 232 -38.7290 233 -38.8187 234 -39.3764 235 -39.0619 236 -38.6218 237 -38.8092 238 -38.8652 239 -38.7290 240 -38.8187 241 -38.8250 242 -39.0619 243 -38.8092 244 -38.8250 245 -96.6441 246 -96.4273 247 -97.1334 248 -96.8101 249 -96.6689 250 -96.6441 251 -97.4036 252 -96.4273 253 -97.0320 254 -97.1334 255 -96.8101 256 -96.6689 257 -96.1480 258 -97.4036 259 -97.0320 260 -96.1480 E-fermi : -3.4367 XC(G=0): -4.1990 alpha+bet : -3.4415 Fermi energy: -3.4366672020 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0780 2.00000 2 -32.0780 2.00000 3 -31.7803 2.00000 4 -31.7803 2.00000 5 -31.5946 2.00000 6 -31.5946 2.00000 7 -31.5557 2.00000 8 -31.5557 2.00000 9 -31.5472 2.00000 10 -31.5472 2.00000 11 -31.5415 2.00000 12 -31.5415 2.00000 13 -31.4538 2.00000 14 -31.4538 2.00000 15 -31.3447 2.00000 16 -31.3447 2.00000 17 -27.3522 2.00000 18 -27.3522 2.00000 19 -27.3115 2.00000 20 -27.3114 2.00000 21 -27.2804 2.00000 22 -27.2804 2.00000 23 -27.1510 2.00000 24 -27.1510 2.00000 25 -27.0786 2.00000 26 -27.0786 2.00000 27 -27.0114 2.00000 28 -27.0114 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0.004719 -0.001255 6.83821 1.56136 13.69999 -0.008572 -0.074545 -0.009333 7.21788 0.04988 13.94071 0.048555 0.025973 -0.035155 6.09707 6.43039 18.42426 0.003886 -0.024266 -0.036583 1.06001 8.80875 19.57186 0.020118 0.007536 0.019597 5.81842 7.99406 18.48931 0.066155 -0.066234 0.050358 1.22315 7.21048 19.96077 0.034205 -0.004388 0.027172 1.59262 2.22850 17.75580 0.064945 0.029188 0.034046 0.80248 1.62058 16.51873 -0.009947 -0.009796 -0.025220 3.74797 23.08561 18.34151 0.004740 0.037117 -0.014631 5.21873 22.58179 18.44412 -0.002255 0.015261 0.001576 -1.48188 24.53852 15.45068 0.000942 -0.061948 -0.057095 -0.21226 25.37857 15.03230 -0.063479 -0.054488 -0.004511 7.61418 1.85796 16.72854 0.011571 -0.018372 0.058134 7.21666 0.35237 16.95942 -0.039523 -0.100931 -0.021957 6.09063 4.79062 16.82593 -0.007064 -0.006395 0.012346 4.65273 5.35449 17.15015 -0.035942 0.004719 -0.001255 -0.64377 7.89867 9.18405 -0.008460 0.023671 -0.024819 4.75445 9.90184 10.31429 -0.000362 0.020776 -0.015134 5.81367 6.67792 14.08892 0.002747 0.001178 -0.006264 1.93609 18.94329 11.30026 -0.023316 0.003817 -0.020196 5.73224 2.62077 18.85328 -0.003160 0.005904 -0.004303 -1.69833 20.63162 9.18405 -0.008460 0.023671 -0.024819 -0.82321 17.44652 16.69104 0.009198 -0.012106 -0.024310 3.69989 22.63480 10.31429 -0.000362 0.020776 -0.015134 2.78196 15.69122 15.34608 0.005324 -0.011423 -0.011013 4.75911 19.41087 14.08892 0.002747 0.001178 -0.006264 2.99065 6.21033 11.30026 -0.023316 0.003817 -0.020196 4.67768 15.35373 18.85328 -0.003160 0.005904 -0.004303 1.76785 12.72092 19.01065 -0.006671 -0.002663 -0.009223 0.23135 4.71356 16.69104 0.009198 -0.012106 -0.024310 3.83652 2.95827 15.34608 0.005324 -0.011423 -0.011013 2.82241 -0.01203 19.01065 -0.006671 -0.002663 -0.009223 1.62362 9.77816 10.32203 0.004409 0.004569 0.007558 7.73124 10.39508 11.17674 0.007851 -0.005105 0.005291 3.09440 5.99998 15.61773 0.004473 0.001985 -0.006239 4.70174 19.64907 9.66138 0.005834 0.005722 -0.000489 2.79827 3.58891 18.38047 0.007227 0.011743 -0.011506 0.56906 22.51112 10.32203 0.004409 0.004569 0.007558 5.96230 16.18053 15.50284 0.010074 0.021061 -0.006684 6.67668 23.12803 11.17674 0.007851 -0.005105 0.005291 -0.16922 14.97277 14.51240 -0.002582 -0.023075 -0.015908 2.03984 18.73293 15.61773 0.004473 0.001985 -0.006239 5.75629 6.91612 9.66138 0.005834 0.005722 -0.000489 1.74371 16.32186 18.38047 0.007227 0.011743 -0.011506 4.44379 11.84307 20.01719 0.015488 0.023056 -0.020933 7.01686 3.44757 15.50284 0.010074 0.021061 -0.006684 0.88534 2.23982 14.51240 -0.002582 -0.023075 -0.015908 3.38923 24.57602 20.01719 0.015488 0.023056 -0.020933 ----------------------------------------------------------------------------------- total drift: -0.438101 0.129427 0.166351 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3898311235 eV energy without entropy= -1371.3898311235 energy(sigma->0) = -1371.38983112 d Force = 0.3626010E-02[-0.289E-02, 0.101E-01] d Energy = 0.3959344E-02-0.333E-03 d Force =-0.5797056E+01[-0.560E+01,-0.600E+01] d Ewald =-0.5796778E+01-0.278E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4980988E-02 (-0.7909072E+00) number of electron 1120.0000004 magnetization augmentation part 70.0785657 magnetization free energy = -0.135045123944E+04 energy without entropy= -0.135045123944E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1665016E-01 (-0.1827679E-01) number of electron 1120.0000004 magnetization augmentation part 70.0830903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9169 0.9169 free energy = -0.135046788960E+04 energy without entropy= -0.135046788960E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.8558274E-03 (-0.3780379E-03) number of electron 1120.0000004 magnetization augmentation part 70.0794240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4343 1.0622 1.8064 free energy = -0.135046703377E+04 energy without entropy= -0.135046703377E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2571179E-03 (-0.2877784E-03) number of electron 1120.0000004 magnetization augmentation part 70.0767660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 2.1422 0.9498 0.9498 free energy = -0.135046677665E+04 energy without entropy= -0.135046677665E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4334288E-04 (-0.5217492E-04) number of electron 1120.0000004 magnetization augmentation part 70.0767660 magnetization free energy = -0.135046682000E+04 energy without entropy= -0.135046682000E+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 -43.4517 2 -42.7926 3 -43.4517 4 -42.8109 5 -42.9789 6 -42.9829 7 -42.7910 8 -42.7926 9 -42.6043 10 -42.8109 11 -42.9789 12 -43.0362 13 -42.9829 14 -42.7910 15 -42.6043 16 -43.0362 17 -98.0913 18 -98.9079 19 -98.8062 20 -98.0886 21 -98.0913 22 -98.6878 23 -98.8845 24 -98.9079 25 -98.8062 26 -98.0886 27 -98.9217 28 -98.6878 29 -98.8845 30 -98.6326 31 -98.9217 32 -98.6326 33 -77.6805 34 -77.9093 35 -77.9160 36 -77.2476 37 -78.8650 38 -77.6805 39 -78.2471 40 -78.5303 41 -78.3906 42 -78.5093 43 -77.6245 44 -78.4334 45 -78.4750 46 -77.3894 47 -78.5661 48 -78.1040 49 -77.9365 50 -77.9093 51 -78.4010 52 -78.4661 53 -77.9160 54 -78.3780 55 -78.6507 56 -78.4516 57 -78.3995 58 -77.7835 59 -77.2476 60 -78.0012 61 -78.2102 62 -78.8397 63 -78.7049 64 -78.8602 65 -78.7264 66 -78.6575 67 -78.5130 68 -77.9612 69 -78.8650 70 -79.0073 71 -79.3989 72 -78.6568 73 -78.7516 74 -78.8530 75 -78.0565 76 -78.2471 77 -78.5303 78 -78.2104 79 -78.3906 80 -78.5093 81 -77.6245 82 -78.5075 83 -78.4334 84 -78.4750 85 -77.3894 86 -78.4502 87 -78.5661 88 -78.1040 89 -77.9365 90 -78.5731 91 -78.4010 92 -78.4661 93 -78.2627 94 -78.3780 95 -78.6507 96 -78.3646 97 -78.4516 98 -78.3995 99 -77.7835 100 -78.4049 101 -78.0012 102 -78.2102 103 -77.9646 104 -78.8397 105 -78.8843 106 -78.4740 107 -78.5985 108 -78.7049 109 -78.8602 110 -78.7264 111 -78.6788 112 -78.6575 113 -78.5130 114 -77.9612 115 -78.8558 116 -79.0073 117 -79.3989 118 -79.2653 119 -78.6568 120 -78.7516 121 -78.8530 122 -78.6787 123 -78.0565 124 -78.6449 125 -78.2104 126 -78.5075 127 -78.4502 128 -78.5731 129 -78.2627 130 -78.3646 131 -78.4049 132 -77.9646 133 -78.8843 134 -78.4740 135 -78.5985 136 -78.6788 137 -78.8558 138 -79.2653 139 -78.6787 140 -78.6449 141 -42.6232 142 -42.1937 143 -42.0309 144 -42.5196 145 -42.0053 146 -42.1560 147 -41.4531 148 -41.7236 149 -42.2590 150 -42.6495 151 -41.9421 152 -42.0177 153 -41.6792 154 -42.4197 155 -41.8461 156 -41.1917 157 -42.6232 158 -42.4644 159 -42.6652 160 -42.1937 161 -42.3140 162 -42.8574 163 -41.7107 164 -42.1768 165 -42.8612 166 -42.1937 167 -42.1980 168 -41.6778 169 -41.6070 170 -42.1119 171 -42.0309 172 -42.6459 173 -42.5196 174 -42.4114 175 -41.4997 176 -42.7142 177 -42.1466 178 -40.8944 179 -42.0053 180 -42.1560 181 -41.4531 182 -41.7633 183 -41.7236 184 -42.2590 185 -42.6495 186 -42.1859 187 -41.9421 188 -42.0177 189 -41.6792 190 -42.0161 191 -42.4197 192 -41.8461 193 -41.1917 194 -42.2728 195 -42.4644 196 -42.6652 197 -42.7310 198 -42.3140 199 -42.8574 200 -42.8247 201 -41.7107 202 -42.1768 203 -42.8612 204 -42.1854 205 -42.1937 206 -42.1980 207 -41.6778 208 -42.0182 209 -41.6070 210 -42.2151 211 -42.1119 212 -42.2105 213 -42.6459 214 -42.4114 215 -41.4997 216 -42.7142 217 -42.1466 218 -40.8944 219 -41.7633 220 -42.1859 221 -42.0161 222 -42.2728 223 -42.7310 224 -42.8247 225 -42.1854 226 -42.0182 227 -42.2151 228 -42.2105 229 -39.3773 230 -38.6260 231 -38.8637 232 -38.7323 233 -38.8122 234 -39.3773 235 -39.0606 236 -38.6260 237 -38.8046 238 -38.8637 239 -38.7323 240 -38.8122 241 -38.8234 242 -39.0606 243 -38.8046 244 -38.8234 245 -96.6462 246 -96.4282 247 -97.1325 248 -96.8104 249 -96.6695 250 -96.6462 251 -97.3973 252 -96.4282 253 -97.0370 254 -97.1325 255 -96.8104 256 -96.6695 257 -96.1510 258 -97.3973 259 -97.0370 260 -96.1510 E-fermi : -3.4356 XC(G=0): -4.1989 alpha+bet : -3.4415 Fermi energy: -3.4356129613 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0791 2.00000 2 -32.0791 2.00000 3 -31.7791 2.00000 4 -31.7791 2.00000 5 -31.5930 2.00000 6 -31.5930 2.00000 7 -31.5535 2.00000 8 -31.5535 2.00000 9 -31.5423 2.00000 10 -31.5423 2.00000 11 -31.5363 2.00000 12 -31.5363 2.00000 13 -31.4571 2.00000 14 -31.4571 2.00000 15 -31.3487 2.00000 16 -31.3487 2.00000 17 -27.3469 2.00000 18 -27.3469 2.00000 19 -27.3024 2.00000 20 -27.3024 2.00000 21 -27.2749 2.00000 22 -27.2749 2.00000 23 -27.1535 2.00000 24 -27.1535 2.00000 25 -27.0715 2.00000 26 -27.0715 2.00000 27 -27.0047 2.00000 28 -27.0047 2.00000 29 -26.4371 2.00000 30 -26.4371 2.00000 31 -26.4365 2.00000 32 -26.4365 2.00000 33 -24.0240 2.00000 34 -24.0240 2.00000 35 -23.9372 2.00000 36 -23.9372 2.00000 37 -23.8084 2.00000 38 -23.8084 2.00000 39 -23.6440 2.00000 40 -23.6428 2.00000 41 -23.5712 2.00000 42 -23.5704 2.00000 43 -23.5670 2.00000 44 -23.5664 2.00000 45 -23.5146 2.00000 46 -23.5122 2.00000 47 -23.4826 2.00000 48 -23.4806 2.00000 49 -23.4508 2.00000 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-0.012024 -0.01455 16.92128 13.64889 -0.023527 -0.027850 -0.004271 7.43347 1.80500 20.93608 0.009469 -0.035378 0.017802 2.65282 7.80965 16.50942 -0.003133 0.000644 0.007835 5.08377 17.60150 8.85431 -0.022799 0.060637 0.027408 2.49495 5.51678 19.69090 0.027494 -0.007134 -0.004447 1.39961 8.09046 17.38907 0.009565 -0.025719 -0.010101 6.51680 17.28852 8.32994 -0.029579 0.001143 0.019676 1.35633 5.32712 20.70105 0.003342 0.042052 -0.011867 8.72442 0.32331 10.50739 0.005290 0.010301 0.023140 7.59469 10.75270 13.50479 -0.022391 -0.038044 -0.034590 -0.82618 14.97165 11.26811 -0.037144 0.002281 0.014953 7.17226 0.24845 10.79015 -0.036820 -0.013951 -0.014597 6.04585 10.85223 13.51399 0.006428 -0.008020 -0.013039 0.09016 13.99597 12.16155 -0.000275 0.043195 0.013066 1.07988 8.52287 11.78570 -0.013496 -0.028531 -0.003580 6.68485 17.10909 13.82936 0.005247 0.006456 -0.016775 0.48844 1.09871 21.19588 0.007786 0.002307 0.004993 1.28589 8.38185 13.32078 0.000342 0.010652 0.023580 6.35956 16.98902 12.30228 -0.002894 0.012462 0.013667 0.76158 2.55040 20.65397 0.040393 -0.018443 -0.028712 2.33828 8.21532 9.11343 -0.036110 -0.020461 -0.018143 3.24110 7.17193 8.36865 0.005187 -0.023986 -0.038478 0.60366 24.33567 11.56489 0.016476 0.000267 -0.066836 5.78199 14.29527 13.69634 -0.004995 -0.062982 -0.001976 0.27311 24.40377 13.07938 -0.009176 0.019097 0.070409 6.16503 12.78434 13.93877 0.045083 0.032624 -0.039352 5.04108 19.16409 18.42401 0.013172 0.006809 -0.024401 0.00480 21.54225 19.57298 -0.006065 -0.032990 0.022480 4.76432 20.72858 18.49037 0.030468 -0.026331 0.024851 0.16853 19.94209 19.96079 0.015993 0.016458 0.018919 5.96069 19.93743 11.27060 -0.009646 0.002216 -0.007806 1.82125 5.47938 14.11986 -0.002999 0.014977 -0.027481 5.93477 13.05246 20.42238 -0.088166 0.000977 0.025215 0.53875 14.96234 17.75496 0.051310 0.006936 0.031084 6.68284 21.23281 11.83598 -0.011928 -0.016364 -0.012024 1.04000 4.18833 13.64889 -0.023527 -0.027850 -0.004271 6.37891 14.53796 20.93608 0.009469 -0.035378 0.017802 -0.25045 14.35354 16.51743 -0.011006 -0.012968 -0.015861 1.59826 20.54260 16.50942 -0.003133 0.000644 0.007835 6.13833 4.86854 8.85431 -0.022799 0.060637 0.027408 1.44040 18.24974 19.69090 0.027494 -0.007134 -0.004447 4.80297 10.35592 18.33827 0.019989 0.025986 -0.024537 0.34505 20.82342 17.38907 0.009565 -0.025719 -0.010101 7.57136 4.55556 8.32994 -0.029579 0.001143 0.019676 0.30177 18.06008 20.70105 0.003342 0.042052 -0.011867 6.27347 9.85067 18.44388 0.003424 0.017872 0.004051 6.54013 23.48565 13.50479 -0.022391 -0.038044 -0.034590 0.22837 2.23870 11.26811 -0.037144 0.002281 0.014953 -0.43084 11.79344 15.45609 -0.030827 -0.053354 -0.045354 4.99129 23.58519 13.51399 0.006428 -0.008020 -0.013039 1.14471 1.26302 12.16155 -0.000275 0.043195 0.013066 0.82745 12.64885 15.03546 -0.062369 -0.059062 -0.004174 0.02532 21.25582 11.78570 -0.013496 -0.028531 -0.003580 7.73941 4.37613 13.82936 0.005247 0.006456 -0.016775 -0.56612 13.83166 21.19588 0.007786 0.002307 0.004993 6.56120 14.59017 16.72725 0.009507 0.013826 0.039587 0.23133 21.11481 13.32078 0.000342 0.010652 0.023580 7.41411 4.25606 12.30228 -0.002894 0.012462 0.013667 -0.29297 15.28336 20.65397 0.040393 -0.018443 -0.028712 6.16284 13.08515 16.95890 -0.016767 -0.063316 -0.001030 1.28373 20.94828 9.11343 -0.036110 -0.020461 -0.018143 5.03643 17.52553 16.82955 0.003319 -0.013293 0.000315 2.18654 19.90489 8.36865 0.005187 -0.023986 -0.038478 3.59779 18.08721 17.15280 -0.019613 0.001539 0.007113 6.83655 1.56232 13.69634 -0.004995 -0.062982 -0.001976 7.21959 0.05139 13.93877 0.045083 0.032624 -0.039352 6.09564 6.43114 18.42401 0.013172 0.006809 -0.024401 1.05936 8.80930 19.57298 -0.006065 -0.032990 0.022480 5.81888 7.99562 18.49037 0.030468 -0.026331 0.024851 1.22309 7.20913 19.96079 0.015993 0.016458 0.018919 1.59331 2.22939 17.75496 0.051310 0.006936 0.031084 0.80411 1.62059 16.51743 -0.011006 -0.012968 -0.015861 3.74841 23.08888 18.33827 0.019989 0.025986 -0.024537 5.21891 22.58362 18.44388 0.003424 0.017872 0.004051 -1.48540 24.52640 15.45609 -0.030827 -0.053354 -0.045354 -0.22711 25.38181 15.03546 -0.062369 -0.059062 -0.004174 7.61576 1.85721 16.72725 0.009507 0.013826 0.039587 7.21740 0.35219 16.95890 -0.016767 -0.063316 -0.001030 6.09098 4.79257 16.82955 0.003319 -0.013293 0.000315 4.65235 5.35425 17.15280 -0.019613 0.001539 0.007113 -0.63965 7.89627 9.18351 -0.012051 0.025197 -0.028471 4.75683 9.90118 10.31406 -0.001383 0.021931 -0.012434 5.81443 6.67764 14.08820 0.006003 0.001250 -0.003628 1.93719 18.94323 11.29989 -0.026786 0.002819 -0.019019 5.73114 2.61777 18.85280 -0.000661 0.005164 -0.003193 -1.69421 20.62923 9.18351 -0.012051 0.025197 -0.028471 -0.82116 17.44691 16.69260 0.007166 -0.010540 -0.025229 3.70227 22.63413 10.31406 -0.001383 0.021931 -0.012434 2.78315 15.69076 15.34670 0.004228 -0.011973 -0.013120 4.75987 19.41059 14.08820 0.006003 0.001250 -0.003628 2.99174 6.21028 11.29989 -0.026786 0.002819 -0.019019 4.67658 15.35072 18.85280 -0.000661 0.005164 -0.003193 1.76847 12.72143 19.01094 -0.006666 -0.001611 -0.010525 0.23339 4.71396 16.69260 0.007166 -0.010540 -0.025229 3.83771 2.95780 15.34670 0.004228 -0.011973 -0.013120 2.82303 -0.01153 19.01094 -0.006666 -0.001611 -0.010525 1.62463 9.78121 10.32229 0.005250 0.004645 0.007451 7.73346 10.39443 11.17847 0.008519 -0.005316 0.004999 3.09619 5.99994 15.61852 0.005428 0.003232 -0.004276 4.70110 19.64757 9.65976 0.006104 0.006200 -0.001815 2.79880 3.58848 18.38190 0.002710 0.012456 -0.013921 0.57007 22.51416 10.32229 0.005250 0.004645 0.007451 5.96319 16.18385 15.50455 0.010221 0.021316 -0.010334 6.67890 23.12739 11.17847 0.008519 -0.005316 0.004999 -0.16724 14.97388 14.51188 -0.003894 -0.025761 -0.018734 2.04163 18.73290 15.61852 0.005428 0.003232 -0.004276 5.75566 6.91462 9.65976 0.006104 0.006200 -0.001815 1.74424 16.32143 18.38190 0.002710 0.012456 -0.013921 4.44723 11.85054 20.01400 0.021755 0.024819 -0.017716 7.01775 3.45089 15.50455 0.010221 0.021316 -0.010334 0.88732 2.24092 14.51188 -0.003894 -0.025761 -0.018734 3.39267 24.58349 20.01400 0.021755 0.024819 -0.017716 ----------------------------------------------------------------------------------- total drift: -0.307954 -0.062364 0.250817 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4014152722 eV energy without entropy= -1371.4014152722 energy(sigma->0) = -1371.40141527 d Force = 0.1131051E-01[ 0.731E-02, 0.153E-01] d Energy = 0.1158415E-01-0.274E-03 d Force =-0.2970380E+01[-0.290E+01,-0.304E+01] d Ewald =-0.2970356E+01-0.249E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011584 1 .order -0.011311 -0.015315 -0.007306 (g-gl).g = 0.746E-01 g.g = 0.759E-01 gl.gl = 0.732E-01 g(Force) = 0.759E-01 g(Stress)= 0.000E+00 ortho =-0.803E-02 gamma = 1.01858 trial = 0.22618 opt step = 0.43254 (harmonic = 0.43254) maximal distance =0.02013770 next E = -1371.404475 (d E = -0.01464) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1057565E-01 (-0.6572529E+00) number of electron 1120.0000004 magnetization augmentation part 70.0738434 magnetization free energy = -0.135045620100E+04 energy without entropy= -0.135045620100E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1386784E-01 (-0.1523364E-01) number of electron 1120.0000004 magnetization augmentation part 70.0781096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9230 0.9230 free energy = -0.135047006884E+04 energy without entropy= -0.135047006884E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.7277152E-03 (-0.3104452E-03) number of electron 1120.0000004 magnetization augmentation part 70.0748615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 1.0570 1.8225 free energy = -0.135046934113E+04 energy without entropy= -0.135046934113E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2103748E-03 (-0.2431628E-03) number of electron 1120.0000004 magnetization augmentation part 70.0723976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3489 2.1367 0.9550 0.9550 free energy = -0.135046913075E+04 energy without entropy= -0.135046913075E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3282276E-04 (-0.4421488E-04) number of electron 1120.0000004 magnetization augmentation part 70.0723976 magnetization free energy = -0.135046916357E+04 energy without entropy= -0.135046916357E+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 -43.4572 2 -42.7919 3 -43.4572 4 -42.8083 5 -42.9785 6 -42.9809 7 -42.7788 8 -42.7919 9 -42.6004 10 -42.8083 11 -42.9785 12 -43.0334 13 -42.9809 14 -42.7788 15 -42.6004 16 -43.0334 17 -98.0885 18 -98.9021 19 -98.8173 20 -98.0894 21 -98.0885 22 -98.6900 23 -98.8848 24 -98.9021 25 -98.8173 26 -98.0894 27 -98.9246 28 -98.6900 29 -98.8848 30 -98.6286 31 -98.9246 32 -98.6286 33 -77.6661 34 -77.8973 35 -77.9060 36 -77.2736 37 -78.8666 38 -77.6661 39 -78.2472 40 -78.5361 41 -78.3867 42 -78.5275 43 -77.6213 44 -78.4217 45 -78.4938 46 -77.3831 47 -78.5570 48 -78.1022 49 -77.9380 50 -77.8973 51 -78.3908 52 -78.4604 53 -77.9060 54 -78.3779 55 -78.6528 56 -78.4503 57 -78.4053 58 -77.7881 59 -77.2736 60 -78.0145 61 -78.2042 62 -78.8354 63 -78.7057 64 -78.8616 65 -78.7126 66 -78.6574 67 -78.5115 68 -77.9656 69 -78.8666 70 -78.9958 71 -79.4012 72 -78.6569 73 -78.7506 74 -78.8476 75 -78.0685 76 -78.2472 77 -78.5361 78 -78.2064 79 -78.3867 80 -78.5275 81 -77.6213 82 -78.5099 83 -78.4217 84 -78.4938 85 -77.3831 86 -78.4530 87 -78.5570 88 -78.1022 89 -77.9380 90 -78.5713 91 -78.3908 92 -78.4604 93 -78.2497 94 -78.3779 95 -78.6528 96 -78.3682 97 -78.4503 98 -78.4053 99 -77.7881 100 -78.4099 101 -78.0145 102 -78.2042 103 -77.9592 104 -78.8354 105 -78.8771 106 -78.4715 107 -78.5996 108 -78.7057 109 -78.8616 110 -78.7126 111 -78.6769 112 -78.6574 113 -78.5115 114 -77.9656 115 -78.8529 116 -78.9958 117 -79.4012 118 -79.2524 119 -78.6569 120 -78.7506 121 -78.8476 122 -78.6764 123 -78.0685 124 -78.6438 125 -78.2064 126 -78.5099 127 -78.4530 128 -78.5713 129 -78.2497 130 -78.3682 131 -78.4099 132 -77.9592 133 -78.8771 134 -78.4715 135 -78.5996 136 -78.6769 137 -78.8529 138 -79.2524 139 -78.6764 140 -78.6438 141 -42.6371 142 -42.2160 143 -42.0280 144 -42.5204 145 -42.0100 146 -42.1600 147 -41.4228 148 -41.7253 149 -42.2648 150 -42.6269 151 -41.9413 152 -42.0040 153 -41.6838 154 -42.4297 155 -41.8473 156 -41.2061 157 -42.6371 158 -42.4403 159 -42.6692 160 -42.2160 161 -42.3117 162 -42.8567 163 -41.7102 164 -42.1705 165 -42.8461 166 -42.1947 167 -42.1962 168 -41.6824 169 -41.6181 170 -42.1243 171 -42.0280 172 -42.6451 173 -42.5204 174 -42.4027 175 -41.4853 176 -42.7051 177 -42.1608 178 -40.8868 179 -42.0100 180 -42.1600 181 -41.4228 182 -41.7540 183 -41.7253 184 -42.2648 185 -42.6269 186 -42.1833 187 -41.9413 188 -42.0040 189 -41.6838 190 -42.0123 191 -42.4297 192 -41.8473 193 -41.2061 194 -42.2725 195 -42.4403 196 -42.6692 197 -42.7192 198 -42.3117 199 -42.8567 200 -42.8136 201 -41.7102 202 -42.1705 203 -42.8461 204 -42.1925 205 -42.1947 206 -42.1962 207 -41.6824 208 -42.0033 209 -41.6181 210 -42.2161 211 -42.1243 212 -42.2032 213 -42.6451 214 -42.4027 215 -41.4853 216 -42.7051 217 -42.1608 218 -40.8868 219 -41.7540 220 -42.1833 221 -42.0123 222 -42.2725 223 -42.7192 224 -42.8136 225 -42.1925 226 -42.0033 227 -42.2161 228 -42.2032 229 -39.3783 230 -38.6315 231 -38.8621 232 -38.7365 233 -38.8050 234 -39.3783 235 -39.0588 236 -38.6315 237 -38.7994 238 -38.8621 239 -38.7365 240 -38.8050 241 -38.8216 242 -39.0588 243 -38.7994 244 -38.8216 245 -96.6490 246 -96.4296 247 -97.1311 248 -96.8112 249 -96.6694 250 -96.6490 251 -97.3908 252 -96.4296 253 -97.0409 254 -97.1311 255 -96.8112 256 -96.6694 257 -96.1524 258 -97.3908 259 -97.0409 260 -96.1524 E-fermi : -3.4357 XC(G=0): -4.1990 alpha+bet : -3.4415 Fermi energy: -3.4356849467 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0802 2.00000 2 -32.0802 2.00000 3 -31.7774 2.00000 4 -31.7774 2.00000 5 -31.5915 2.00000 6 -31.5915 2.00000 7 -31.5513 2.00000 8 -31.5513 2.00000 9 -31.5366 2.00000 10 -31.5366 2.00000 11 -31.5303 2.00000 12 -31.5303 2.00000 13 -31.4613 2.00000 14 -31.4613 2.00000 15 -31.3541 2.00000 16 -31.3541 2.00000 17 -27.3415 2.00000 18 -27.3415 2.00000 19 -27.2941 2.00000 20 -27.2941 2.00000 21 -27.2684 2.00000 22 -27.2684 2.00000 23 -27.1560 2.00000 24 -27.1560 2.00000 25 -27.0644 2.00000 26 -27.0644 2.00000 27 -26.9978 2.00000 28 -26.9978 2.00000 29 -26.4377 2.00000 30 -26.4377 2.00000 31 -26.4289 2.00000 32 -26.4288 2.00000 33 -24.0281 2.00000 34 -24.0281 2.00000 35 -23.9264 2.00000 36 -23.9264 2.00000 37 -23.8008 2.00000 38 -23.8008 2.00000 39 -23.6412 2.00000 40 -23.6401 2.00000 41 -23.5679 2.00000 42 -23.5676 2.00000 43 -23.5664 2.00000 44 -23.5660 2.00000 45 -23.5224 2.00000 46 -23.5205 2.00000 47 -23.4807 2.00000 48 -23.4791 2.00000 49 -23.4527 2.00000 50 -23.4520 2.00000 51 -23.4415 2.00000 52 -23.4414 2.00000 53 -23.4339 2.00000 54 -23.4333 2.00000 55 -23.4145 2.00000 56 -23.4143 2.00000 57 -23.4050 2.00000 58 -23.4050 2.00000 59 -23.3312 2.00000 60 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5.51465 19.69334 0.032870 -0.010048 -0.011242 1.40069 8.09080 17.38961 -0.021499 -0.046910 0.005809 6.51872 17.28619 8.32823 -0.024747 0.008801 0.019879 1.35374 5.32786 20.70076 -0.026702 0.005041 0.007548 8.72535 0.32491 10.50900 0.049804 -0.022658 0.029861 7.58973 10.75343 13.49687 -0.039459 -0.033103 -0.019421 -0.82713 14.97329 11.26446 -0.051189 0.002781 0.017633 7.17342 0.24791 10.78785 -0.094154 -0.070780 0.015050 6.04161 10.85466 13.51611 -0.024762 -0.011917 -0.036479 0.08469 13.99950 12.16356 0.000847 0.044552 0.008246 1.08031 8.52440 11.78438 -0.015787 -0.031513 -0.000007 6.68460 17.10952 13.82953 0.007285 0.010218 -0.023678 0.48482 1.09928 21.19285 0.019699 0.003831 -0.013007 1.28529 8.38253 13.31936 0.000657 0.013302 0.030201 6.36002 16.98932 12.30189 0.000065 0.016503 0.021345 0.76323 2.54855 20.65371 0.043202 0.010411 -0.034821 2.33485 8.21685 9.11649 -0.030464 -0.008662 -0.016615 3.23032 7.17104 8.36399 -0.000495 -0.017764 -0.033658 0.60180 24.33553 11.56712 0.019700 0.001593 -0.073570 5.78048 14.29615 13.69301 -0.001967 -0.054313 0.004871 0.27212 24.40416 13.08079 -0.015531 0.012446 0.090123 6.16660 12.78571 13.93701 0.041970 0.037997 -0.042649 5.03978 19.16477 18.42378 0.021804 0.034102 -0.013060 0.00421 21.54275 19.57401 -0.029936 -0.071205 0.025515 4.76474 20.73001 18.49134 -0.002356 0.009981 0.001785 0.16848 19.94085 19.96081 -0.000382 0.034431 0.011882 5.96102 19.93652 11.26915 -0.017646 0.000425 -0.014935 1.82250 5.48162 14.11962 0.003452 0.017959 -0.018915 5.93901 13.05627 20.42424 -0.036604 0.055396 0.026045 0.53938 14.96315 17.75419 0.039841 -0.013447 0.029122 6.68324 21.23184 11.83456 -0.013762 -0.007649 -0.011872 1.04283 4.19016 13.64874 -0.026466 -0.036671 -0.001252 6.38102 14.54756 20.92914 0.012184 -0.036454 0.019609 -0.24895 14.35355 16.51624 -0.011356 -0.016966 -0.006525 1.60008 20.54215 16.51118 -0.008350 0.001155 0.008140 6.13955 4.86902 8.85211 0.006194 0.027370 0.015233 1.43933 18.24760 19.69334 0.032870 -0.010048 -0.011242 4.80338 10.35891 18.33531 0.034205 0.015180 -0.033067 0.34613 20.82376 17.38961 -0.021499 -0.046910 0.005809 7.57328 4.55323 8.32823 -0.024747 0.008801 0.019879 0.29918 18.06081 20.70076 -0.026702 0.005041 0.007548 6.27363 9.85234 18.44366 0.008726 0.019148 0.006590 6.53517 23.48638 13.49687 -0.039459 -0.033103 -0.019421 0.22743 2.24034 11.26446 -0.051189 0.002781 0.017633 -0.43405 11.78238 15.46101 -0.055790 -0.045475 -0.036671 4.98705 23.58762 13.51611 -0.024762 -0.011917 -0.036479 1.13924 1.26655 12.16356 0.000847 0.044552 0.008246 0.81390 12.65181 15.03834 -0.062270 -0.067949 -0.003824 0.02575 21.25736 11.78438 -0.015787 -0.031513 -0.000007 7.73916 4.37656 13.82953 0.007285 0.010218 -0.023678 -0.56974 13.83224 21.19285 0.019699 0.003831 -0.013007 6.56265 14.58949 16.72608 0.007926 0.042428 0.023074 0.23073 21.11548 13.31936 0.000657 0.013302 0.030201 7.41457 4.25637 12.30189 0.000065 0.016503 0.021345 -0.29132 15.28150 20.65371 0.043202 0.010411 -0.034821 6.16352 13.08499 16.95843 0.004051 -0.030113 0.018359 1.28029 20.94980 9.11649 -0.030464 -0.008662 -0.016615 5.03675 17.52731 16.83286 0.012720 -0.020373 -0.010096 2.17576 19.90400 8.36399 -0.000495 -0.017764 -0.033658 3.59744 18.08699 17.15521 -0.003383 -0.002378 0.016017 6.83504 1.56319 13.69301 -0.001967 -0.054313 0.004871 7.22116 0.05276 13.93701 0.041970 0.037997 -0.042649 6.09434 6.43182 18.42378 0.021804 0.034102 -0.013060 1.05877 8.80979 19.57401 -0.029936 -0.071205 0.025515 5.81930 7.99705 18.49134 -0.002356 0.009981 0.001785 1.22304 7.20790 19.96081 -0.000382 0.034431 0.011882 1.59394 2.23020 17.75419 0.039841 -0.013447 0.029122 0.80560 1.62060 16.51624 -0.011356 -0.016966 -0.006525 3.74882 23.09186 18.33531 0.034205 0.015180 -0.033067 5.21907 22.58530 18.44366 0.008726 0.019148 0.006590 -1.48861 24.51534 15.46101 -0.055790 -0.045475 -0.036671 -0.24066 25.38476 15.03834 -0.062270 -0.067949 -0.003824 7.61720 1.85653 16.72608 0.007926 0.042428 0.023074 7.21808 0.35204 16.95843 0.004051 -0.030113 0.018359 6.09130 4.79435 16.83286 0.012720 -0.020373 -0.010096 4.65200 5.35404 17.15521 -0.003383 -0.002378 0.016017 -0.63590 7.89409 9.18303 -0.016410 0.027943 -0.024544 4.75900 9.90057 10.31384 -0.001581 0.021863 -0.009258 5.81512 6.67738 14.08754 0.009708 0.000840 -0.002393 1.93818 18.94319 11.29956 -0.026101 0.001324 -0.016553 5.73014 2.61503 18.85237 0.000545 0.005135 -0.001602 -1.69046 20.62704 9.18303 -0.016410 0.027943 -0.024544 -0.81930 17.44728 16.69402 0.009995 -0.010252 -0.025595 3.70444 22.63353 10.31384 -0.001581 0.021863 -0.009258 2.78424 15.69033 15.34727 0.003534 -0.011424 -0.012152 4.76056 19.41033 14.08754 0.009708 0.000840 -0.002393 2.99274 6.21023 11.29956 -0.026101 0.001324 -0.016553 4.67558 15.34798 18.85237 0.000545 0.005135 -0.001602 1.76903 12.72189 19.01121 -0.004998 -0.000595 -0.011921 0.23526 4.71432 16.69402 0.009995 -0.010252 -0.025595 3.83880 2.95737 15.34727 0.003534 -0.011424 -0.012152 2.82359 -0.01107 19.01121 -0.004998 -0.000595 -0.011921 1.62555 9.78399 10.32252 0.006838 0.003884 0.007216 7.73549 10.39384 11.18006 0.009303 -0.006488 0.005023 3.09783 5.99991 15.61924 0.006501 0.003793 -0.002077 4.70052 19.64620 9.65828 0.006397 0.005945 -0.002579 2.79928 3.58809 18.38320 -0.001455 0.012383 -0.015345 0.57099 22.51695 10.32252 0.006838 0.003884 0.007216 5.96400 16.18688 15.50610 0.010870 0.021276 -0.012989 6.68093 23.12679 11.18006 0.009303 -0.006488 0.005023 -0.16544 14.97488 14.51140 -0.005121 -0.028754 -0.021089 2.04327 18.73287 15.61924 0.006501 0.003793 -0.002077 5.75508 6.91325 9.65828 0.006397 0.005945 -0.002579 1.74472 16.32104 18.38320 -0.001455 0.012383 -0.015345 4.45036 11.85736 20.01109 0.027934 0.027268 -0.014867 7.01855 3.45392 15.50610 0.010870 0.021276 -0.012989 0.88912 2.24193 14.51140 -0.005121 -0.028754 -0.021089 3.39580 24.59031 20.01109 0.027934 0.027268 -0.014867 ----------------------------------------------------------------------------------- total drift: -0.249923 -0.045811 0.187257 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4044835674 eV energy without entropy= -1371.4044835674 energy(sigma->0) = -1371.40448357 d Force = 0.2987600E-02[-0.691E-03, 0.667E-02] d Energy = 0.3068295E-02-0.807E-04 d Force =-0.2594508E+01[-0.254E+01,-0.265E+01] d Ewald =-0.2594478E+01-0.301E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3071065E-02 (-0.4220954E+00) number of electron 1120.0000001 magnetization augmentation part 70.0759068 magnetization free energy = -0.135047220182E+04 energy without entropy= -0.135047220182E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.8864127E-02 (-0.9792250E-02) number of electron 1120.0000001 magnetization augmentation part 70.0761003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9371 0.9371 free energy = -0.135048106594E+04 energy without entropy= -0.135048106594E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4666002E-03 (-0.2070927E-03) number of electron 1120.0000001 magnetization augmentation part 70.0755132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 1.0632 1.7624 free energy = -0.135048059934E+04 energy without entropy= -0.135048059934E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1120063E-03 (-0.1534943E-03) number of electron 1120.0000001 magnetization augmentation part 70.0752123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 2.0664 0.9581 0.9581 free energy = -0.135048048734E+04 energy without entropy= -0.135048048734E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.2329434E-04 (-0.2495237E-04) number of electron 1120.0000001 magnetization augmentation part 70.0752123 magnetization free energy = -0.135048051063E+04 energy without entropy= -0.135048051063E+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 -43.4610 2 -42.7917 3 -43.4610 4 -42.8056 5 -42.9807 6 -42.9801 7 -42.7779 8 -42.7917 9 -42.5961 10 -42.8056 11 -42.9807 12 -43.0277 13 -42.9801 14 -42.7779 15 -42.5961 16 -43.0277 17 -98.0914 18 -98.8982 19 -98.8207 20 -98.0869 21 -98.0914 22 -98.6855 23 -98.8830 24 -98.8982 25 -98.8207 26 -98.0869 27 -98.9255 28 -98.6855 29 -98.8830 30 -98.6217 31 -98.9255 32 -98.6217 33 -77.6858 34 -77.8971 35 -77.9170 36 -77.2511 37 -78.8678 38 -77.6858 39 -78.2355 40 -78.5371 41 -78.3795 42 -78.5386 43 -77.6244 44 -78.4162 45 -78.4922 46 -77.3907 47 -78.5541 48 -78.1082 49 -77.9248 50 -77.8971 51 -78.3932 52 -78.4643 53 -77.9170 54 -78.3714 55 -78.6442 56 -78.4486 57 -78.4052 58 -77.7838 59 -77.2511 60 -78.0182 61 -78.2071 62 -78.8288 63 -78.7053 64 -78.8623 65 -78.7032 66 -78.6537 67 -78.5129 68 -77.9650 69 -78.8678 70 -78.9859 71 -79.4024 72 -78.6557 73 -78.7508 74 -78.8460 75 -78.0777 76 -78.2355 77 -78.5371 78 -78.1983 79 -78.3795 80 -78.5386 81 -77.6244 82 -78.5062 83 -78.4162 84 -78.4922 85 -77.3907 86 -78.4583 87 -78.5541 88 -78.1082 89 -77.9248 90 -78.5735 91 -78.3932 92 -78.4643 93 -78.2420 94 -78.3714 95 -78.6442 96 -78.3592 97 -78.4486 98 -78.4052 99 -77.7838 100 -78.4083 101 -78.0182 102 -78.2071 103 -77.9612 104 -78.8288 105 -78.8779 106 -78.4721 107 -78.5996 108 -78.7053 109 -78.8623 110 -78.7032 111 -78.6747 112 -78.6537 113 -78.5129 114 -77.9650 115 -78.8493 116 -78.9859 117 -79.4024 118 -79.2443 119 -78.6557 120 -78.7508 121 -78.8460 122 -78.6708 123 -78.0777 124 -78.6409 125 -78.1983 126 -78.5062 127 -78.4583 128 -78.5735 129 -78.2420 130 -78.3592 131 -78.4083 132 -77.9612 133 -78.8779 134 -78.4721 135 -78.5996 136 -78.6747 137 -78.8493 138 -79.2443 139 -78.6708 140 -78.6409 141 -42.6345 142 -42.2054 143 -42.0158 144 -42.5127 145 -42.0099 146 -42.1659 147 -41.3923 148 -41.7260 149 -42.2612 150 -42.6176 151 -41.9392 152 -41.9920 153 -41.6807 154 -42.4239 155 -41.8547 156 -41.2110 157 -42.6345 158 -42.4259 159 -42.6558 160 -42.2054 161 -42.3010 162 -42.8583 163 -41.7120 164 -42.1758 165 -42.8434 166 -42.1889 167 -42.2028 168 -41.6863 169 -41.6329 170 -42.1269 171 -42.0158 172 -42.6592 173 -42.5127 174 -42.3992 175 -41.4822 176 -42.7129 177 -42.1687 178 -40.8870 179 -42.0099 180 -42.1659 181 -41.3923 182 -41.7452 183 -41.7260 184 -42.2612 185 -42.6176 186 -42.1850 187 -41.9392 188 -41.9920 189 -41.6807 190 -42.0134 191 -42.4239 192 -41.8547 193 -41.2110 194 -42.2671 195 -42.4259 196 -42.6558 197 -42.7075 198 -42.3010 199 -42.8583 200 -42.8252 201 -41.7120 202 -42.1758 203 -42.8434 204 -42.1926 205 -42.1889 206 -42.2028 207 -41.6863 208 -41.9930 209 -41.6329 210 -42.2080 211 -42.1269 212 -42.1972 213 -42.6592 214 -42.3992 215 -41.4822 216 -42.7129 217 -42.1687 218 -40.8870 219 -41.7452 220 -42.1850 221 -42.0134 222 -42.2671 223 -42.7075 224 -42.8252 225 -42.1926 226 -41.9930 227 -42.2080 228 -42.1972 229 -39.3796 230 -38.6322 231 -38.8611 232 -38.7393 233 -38.8009 234 -39.3796 235 -39.0560 236 -38.6322 237 -38.7975 238 -38.8611 239 -38.7393 240 -38.8009 241 -38.8209 242 -39.0560 243 -38.7975 244 -38.8209 245 -96.6477 246 -96.4315 247 -97.1281 248 -96.8125 249 -96.6703 250 -96.6477 251 -97.3853 252 -96.4315 253 -97.0439 254 -97.1281 255 -96.8125 256 -96.6703 257 -96.1543 258 -97.3853 259 -97.0439 260 -96.1543 E-fermi : -3.4331 XC(G=0): -4.1979 alpha+bet : -3.4415 Fermi energy: -3.4331370916 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0815 2.00000 2 -32.0815 2.00000 3 -31.7746 2.00000 4 -31.7746 2.00000 5 -31.5904 2.00000 6 -31.5904 2.00000 7 -31.5505 2.00000 8 -31.5505 2.00000 9 -31.5342 2.00000 10 -31.5342 2.00000 11 -31.5271 2.00000 12 -31.5271 2.00000 13 -31.4641 2.00000 14 -31.4641 2.00000 15 -31.3546 2.00000 16 -31.3546 2.00000 17 -27.3385 2.00000 18 -27.3385 2.00000 19 -27.2977 2.00000 20 -27.2977 2.00000 21 -27.2644 2.00000 22 -27.2644 2.00000 23 -27.1590 2.00000 24 -27.1590 2.00000 25 -27.0651 2.00000 26 -27.0651 2.00000 27 -26.9986 2.00000 28 -26.9986 2.00000 29 -26.4360 2.00000 30 -26.4360 2.00000 31 -26.4311 2.00000 32 -26.4311 2.00000 33 -24.0269 2.00000 34 -24.0269 2.00000 35 -23.9239 2.00000 36 -23.9239 2.00000 37 -23.7964 2.00000 38 -23.7964 2.00000 39 -23.6393 2.00000 40 -23.6381 2.00000 41 -23.5687 2.00000 42 -23.5677 2.00000 43 -23.5674 2.00000 44 -23.5661 2.00000 45 -23.5187 2.00000 46 -23.5167 2.00000 47 -23.4733 2.00000 48 -23.4711 2.00000 49 -23.4529 2.00000 50 -23.4516 2.00000 51 -23.4386 2.00000 52 -23.4381 2.00000 53 -23.4315 2.00000 54 -23.4313 2.00000 55 -23.4101 2.00000 56 -23.4101 2.00000 57 -23.4016 2.00000 58 -23.4013 2.00000 59 -23.3297 2.00000 60 -23.3293 2.00000 61 -23.2856 2.00000 62 -23.2856 2.00000 63 -23.2789 2.00000 64 -23.2789 2.00000 65 -23.2378 2.00000 66 -23.2370 2.00000 67 -23.2246 2.00000 68 -23.2239 2.00000 69 -23.2130 2.00000 70 -23.2129 2.00000 71 -23.1224 2.00000 72 -23.1221 2.00000 73 -23.0941 2.00000 74 -23.0938 2.00000 75 -23.0812 2.00000 76 -23.0808 2.00000 77 -23.0736 2.00000 78 -23.0732 2.00000 79 -23.0716 2.00000 80 -23.0710 2.00000 81 -23.0473 2.00000 82 -23.0464 2.00000 83 -23.0345 2.00000 84 -23.0336 2.00000 85 -23.0249 2.00000 86 -23.0248 2.00000 87 -23.0082 2.00000 88 -23.0080 2.00000 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10.85635 13.51725 -0.018947 -0.010593 -0.028198 0.08053 14.00277 12.16521 0.008472 0.037515 0.014935 1.08044 8.52516 11.78338 -0.014933 -0.025881 -0.003349 6.68451 17.10997 13.82935 0.002566 -0.003829 -0.001572 0.48233 1.09977 21.19038 0.016799 -0.006895 -0.004175 1.28484 8.38321 13.31867 -0.004179 0.007409 0.018990 6.36037 16.98976 12.30186 -0.013544 -0.001060 0.007638 0.76505 2.54727 20.65307 0.046427 0.013947 -0.039890 2.33184 8.21790 9.11861 -0.022253 0.022923 -0.008632 3.22210 7.17014 8.36000 -0.031143 -0.006066 -0.016515 0.60063 24.33545 11.56788 0.018984 0.008982 -0.051511 5.77931 14.29611 13.69054 0.005000 -0.003771 0.022272 0.27116 24.40462 13.08303 -0.012905 0.011920 0.081199 6.16833 12.78725 13.93512 0.038151 0.038141 -0.046041 5.03907 19.16573 18.42344 0.020616 0.033647 -0.012523 0.00338 21.54221 19.57512 -0.013914 -0.046219 0.021534 4.76503 20.73122 18.49210 -0.018916 0.026799 -0.010114 0.16844 19.94036 19.96098 0.001096 0.034079 0.010126 5.96105 19.93583 11.26785 -0.016664 0.000535 -0.013430 1.82349 5.48355 14.11920 0.015346 0.021421 -0.003633 5.94176 13.05988 20.42599 0.022557 0.104503 0.022026 0.54037 14.96360 17.75398 0.027767 -0.029331 0.020021 6.68338 21.23100 11.83333 -0.013514 -0.002063 -0.010311 1.04464 4.19108 13.64862 -0.022292 -0.016465 -0.002573 6.38278 14.55440 20.92410 0.012535 -0.015545 0.030993 -0.24796 14.35334 16.51525 -0.010947 -0.014017 -0.011547 1.60136 20.54182 16.51262 -0.006180 -0.000923 0.003792 6.14056 4.86974 8.85064 0.030706 -0.003271 0.004807 1.43894 18.24585 19.69506 0.028576 -0.005217 -0.005560 4.80413 10.36137 18.33263 0.031069 0.015750 -0.032674 0.34667 20.82341 17.39009 -0.010489 -0.040814 0.002344 7.57442 4.55157 8.32718 -0.015581 0.015278 0.016845 0.29687 18.06144 20.70063 -0.033686 -0.008009 0.013261 6.27387 9.85386 18.44357 -0.001190 0.018433 -0.003352 6.53088 23.48652 13.49058 -0.034170 -0.033083 -0.018536 0.22605 2.24162 11.26190 -0.014744 -0.024957 0.010991 -0.43721 11.77338 15.46429 -0.062164 -0.036842 -0.034171 4.98350 23.58931 13.51725 -0.018947 -0.010593 -0.028198 1.13509 1.26981 12.16521 0.008472 0.037515 0.014935 0.80278 12.65318 15.04048 -0.039098 -0.007479 -0.001056 0.02588 21.25812 11.78338 -0.014933 -0.025881 -0.003349 7.73906 4.37702 13.82935 0.002566 -0.003829 -0.001572 -0.57223 13.83272 21.19038 0.016799 -0.006895 -0.004175 6.56385 14.58952 16.72548 0.003684 0.049206 0.013908 0.23028 21.11617 13.31867 -0.004179 0.007409 0.018990 7.41492 4.25681 12.30186 -0.013544 -0.001060 0.007638 -0.28951 15.28022 20.65307 0.046427 0.013947 -0.039890 6.16409 13.08448 16.95830 0.006566 -0.019403 0.017153 1.27728 20.95085 9.11861 -0.022253 0.022923 -0.008632 5.03715 17.52840 16.83525 0.005701 -0.016531 -0.000044 2.16755 19.90309 8.36000 -0.031143 -0.006066 -0.016515 3.59713 18.08680 17.15726 0.005493 -0.004457 0.020767 6.83386 1.56316 13.69054 0.005000 -0.003771 0.022272 7.22289 0.05429 13.93512 0.038151 0.038141 -0.046041 6.09363 6.43277 18.42344 0.020616 0.033647 -0.012523 1.05793 8.80925 19.57512 -0.013914 -0.046219 0.021534 5.81959 7.99827 18.49210 -0.018916 0.026799 -0.010114 1.22300 7.20741 19.96098 0.001096 0.034079 0.010126 1.59493 2.23064 17.75398 0.027767 -0.029331 0.020021 0.80659 1.62039 16.51525 -0.010947 -0.014017 -0.011547 3.74957 23.09433 18.33263 0.031069 0.015750 -0.032674 5.21931 22.58682 18.44357 -0.001190 0.018433 -0.003352 -1.49177 24.50633 15.46429 -0.062164 -0.036842 -0.034171 -0.25178 25.38613 15.04048 -0.039098 -0.007479 -0.001056 7.61840 1.85657 16.72548 0.003684 0.049206 0.013908 7.21865 0.35153 16.95830 0.006566 -0.019403 0.017153 6.09171 4.79544 16.83525 0.005701 -0.016531 -0.000044 4.65169 5.35384 17.15726 0.005493 -0.004457 0.020767 -0.63325 7.89279 9.18234 -0.020067 0.031516 -0.020134 4.76064 9.90040 10.31356 -0.006275 0.025273 -0.008453 5.81578 6.67720 14.08700 0.010502 0.002265 0.000091 1.93860 18.94317 11.29909 -0.027388 -0.000046 -0.014609 5.72938 2.61301 18.85201 0.002741 0.006692 -0.001134 -1.68781 20.62574 9.18234 -0.020067 0.031516 -0.020134 -0.81775 17.44742 16.69477 0.007320 -0.009289 -0.025161 3.70608 22.63335 10.31356 -0.006275 0.025273 -0.008453 2.78511 15.68986 15.34754 0.003946 -0.010619 -0.011179 4.76122 19.41015 14.08700 0.010502 0.002265 0.000091 2.99316 6.21021 11.29909 -0.027388 -0.000046 -0.014609 4.67482 15.34596 18.85201 0.002741 0.006692 -0.001134 1.76939 12.72223 19.01126 -0.003062 -0.001323 -0.012742 0.23681 4.71447 16.69477 0.007320 -0.009289 -0.025161 3.83967 2.95690 15.34754 0.003946 -0.010619 -0.011179 2.82395 -0.01073 19.01126 -0.003062 -0.001323 -0.012742 1.62634 9.78616 10.32280 0.006744 0.003211 0.007517 7.73715 10.39331 11.18133 0.009016 -0.005697 0.004223 3.09916 5.99993 15.61976 0.007598 0.003290 -0.000641 4.70016 19.64524 9.65712 0.007378 0.005284 -0.002948 2.79963 3.58795 18.38400 -0.003891 0.010962 -0.015612 0.57178 22.51911 10.32280 0.006744 0.003211 0.007517 5.96475 16.18946 15.50712 0.009993 0.020609 -0.011378 6.68259 23.12626 11.18133 0.009016 -0.005697 0.004223 -0.16413 14.97528 14.51076 -0.006007 -0.028446 -0.024987 2.04460 18.73289 15.61976 0.007598 0.003290 -0.000641 5.75472 6.91228 9.65712 0.007378 0.005284 -0.002948 1.74507 16.32091 18.38400 -0.003891 0.010962 -0.015612 4.45310 11.86290 20.00868 0.034200 0.031992 -0.011782 7.01931 3.45650 15.50712 0.009993 0.020609 -0.011378 0.89043 2.24233 14.51076 -0.006007 -0.028446 -0.024987 3.39855 24.59585 20.00868 0.034200 0.031992 -0.011782 ----------------------------------------------------------------------------------- total drift: -0.282605 -0.039090 0.134942 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4158592490 eV energy without entropy= -1371.4158592490 energy(sigma->0) = -1371.41585925 d Force = 0.1131018E-01[ 0.835E-02, 0.143E-01] d Energy = 0.1137568E-01-0.655E-04 d Force =-0.8574823E+01[-0.854E+01,-0.861E+01] d Ewald =-0.8574836E+01 0.121E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011376 1 .order -0.011310 -0.014269 -0.008352 (g-gl).g = 0.446E-01 g.g = 0.553E-01 gl.gl = 0.759E-01 g(Force) = 0.553E-01 g(Stress)= 0.000E+00 ortho =-0.335E-02 gamma = 0.58720 trial = 0.26745 opt step = 0.64493 (harmonic = 0.64493) maximal distance =0.01649711 next E = -1371.421688 (d E = -0.01720) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.9874408E-02 (-0.8412087E+00) number of electron 1119.9999994 magnetization augmentation part 70.0786478 magnetization free energy = -0.135047061293E+04 energy without entropy= -0.135047061293E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1762360E-01 (-0.1947473E-01) number of electron 1119.9999994 magnetization augmentation part 70.0788920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9376 0.9376 free energy = -0.135048823653E+04 energy without entropy= -0.135048823653E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.9878290E-03 (-0.4102970E-03) number of electron 1119.9999994 magnetization augmentation part 70.0777623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4157 1.0597 1.7718 free energy = -0.135048724870E+04 energy without entropy= -0.135048724870E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2906123E-03 (-0.3095313E-03) number of electron 1119.9999994 magnetization augmentation part 70.0772399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3270 2.0725 0.9543 0.9543 free energy = -0.135048695809E+04 energy without entropy= -0.135048695809E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1852064E-04 (-0.5116873E-04) number of electron 1119.9999994 magnetization augmentation part 70.0772399 magnetization free energy = -0.135048697661E+04 energy without entropy= -0.135048697661E+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 -43.4657 2 -42.7910 3 -43.4657 4 -42.8019 5 -42.9845 6 -42.9788 7 -42.7784 8 -42.7910 9 -42.5911 10 -42.8019 11 -42.9845 12 -43.0196 13 -42.9788 14 -42.7784 15 -42.5911 16 -43.0196 17 -98.0947 18 -98.8929 19 -98.8252 20 -98.0857 21 -98.0947 22 -98.6804 23 -98.8820 24 -98.8929 25 -98.8252 26 -98.0857 27 -98.9272 28 -98.6804 29 -98.8820 30 -98.6132 31 -98.9272 32 -98.6132 33 -77.7147 34 -77.8963 35 -77.9311 36 -77.2205 37 -78.8704 38 -77.7147 39 -78.2188 40 -78.5408 41 -78.3696 42 -78.5530 43 -77.6297 44 -78.4091 45 -78.4898 46 -77.4023 47 -78.5495 48 -78.1155 49 -77.9087 50 -77.8963 51 -78.3969 52 -78.4695 53 -77.9311 54 -78.3629 55 -78.6327 56 -78.4462 57 -78.4044 58 -77.7785 59 -77.2205 60 -78.0234 61 -78.2117 62 -78.8193 63 -78.7046 64 -78.8627 65 -78.6902 66 -78.6482 67 -78.5145 68 -77.9641 69 -78.8704 70 -78.9727 71 -79.4039 72 -78.6538 73 -78.7509 74 -78.8447 75 -78.0877 76 -78.2188 77 -78.5408 78 -78.1875 79 -78.3696 80 -78.5530 81 -77.6297 82 -78.5012 83 -78.4091 84 -78.4898 85 -77.4023 86 -78.4654 87 -78.5495 88 -78.1155 89 -77.9087 90 -78.5761 91 -78.3969 92 -78.4695 93 -78.2324 94 -78.3629 95 -78.6327 96 -78.3468 97 -78.4462 98 -78.4044 99 -77.7785 100 -78.4065 101 -78.0234 102 -78.2117 103 -77.9644 104 -78.8193 105 -78.8795 106 -78.4735 107 -78.5986 108 -78.7046 109 -78.8627 110 -78.6902 111 -78.6722 112 -78.6482 113 -78.5145 114 -77.9641 115 -78.8443 116 -78.9727 117 -79.4039 118 -79.2331 119 -78.6538 120 -78.7509 121 -78.8447 122 -78.6634 123 -78.0877 124 -78.6364 125 -78.1875 126 -78.5012 127 -78.4654 128 -78.5761 129 -78.2324 130 -78.3468 131 -78.4065 132 -77.9644 133 -78.8795 134 -78.4735 135 -78.5986 136 -78.6722 137 -78.8443 138 -79.2331 139 -78.6634 140 -78.6364 141 -42.6308 142 -42.1914 143 -41.9992 144 -42.5024 145 -42.0090 146 -42.1734 147 -41.3524 148 -41.7268 149 -42.2558 150 -42.6048 151 -41.9358 152 -41.9757 153 -41.6761 154 -42.4151 155 -41.8647 156 -41.2173 157 -42.6308 158 -42.4054 159 -42.6362 160 -42.1914 161 -42.2856 162 -42.8595 163 -41.7131 164 -42.1835 165 -42.8413 166 -42.1798 167 -42.2121 168 -41.6935 169 -41.6506 170 -42.1274 171 -41.9992 172 -42.6807 173 -42.5024 174 -42.3955 175 -41.4785 176 -42.7225 177 -42.1797 178 -40.8864 179 -42.0090 180 -42.1734 181 -41.3524 182 -41.7333 183 -41.7268 184 -42.2558 185 -42.6048 186 -42.1878 187 -41.9358 188 -41.9757 189 -41.6761 190 -42.0152 191 -42.4151 192 -41.8647 193 -41.2173 194 -42.2592 195 -42.4054 196 -42.6362 197 -42.6890 198 -42.2856 199 -42.8595 200 -42.8410 201 -41.7131 202 -42.1835 203 -42.8413 204 -42.1930 205 -42.1798 206 -42.2121 207 -41.6935 208 -41.9791 209 -41.6506 210 -42.1972 211 -42.1274 212 -42.1889 213 -42.6807 214 -42.3955 215 -41.4785 216 -42.7225 217 -42.1797 218 -40.8864 219 -41.7333 220 -42.1878 221 -42.0151 222 -42.2592 223 -42.6890 224 -42.8410 225 -42.1930 226 -41.9791 227 -42.1972 228 -42.1889 229 -39.3800 230 -38.6316 231 -38.8598 232 -38.7418 233 -38.7968 234 -39.3800 235 -39.0520 236 -38.6316 237 -38.7959 238 -38.8598 239 -38.7418 240 -38.7968 241 -38.8208 242 -39.0520 243 -38.7959 244 -38.8208 245 -96.6446 246 -96.4340 247 -97.1238 248 -96.8134 249 -96.6720 250 -96.6446 251 -97.3782 252 -96.4340 253 -97.0488 254 -97.1238 255 -96.8134 256 -96.6720 257 -96.1583 258 -97.3782 259 -97.0488 260 -96.1583 E-fermi : -3.4312 XC(G=0): -4.1962 alpha+bet : -3.4415 Fermi energy: -3.4311726161 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0820 2.00000 2 -32.0820 2.00000 3 -31.7706 2.00000 4 -31.7706 2.00000 5 -31.5890 2.00000 6 -31.5890 2.00000 7 -31.5503 2.00000 8 -31.5503 2.00000 9 -31.5322 2.00000 10 -31.5322 2.00000 11 -31.5237 2.00000 12 -31.5237 2.00000 13 -31.4665 2.00000 14 -31.4665 2.00000 15 -31.3539 2.00000 16 -31.3539 2.00000 17 -27.3345 2.00000 18 -27.3345 2.00000 19 -27.3040 2.00000 20 -27.3040 2.00000 21 -27.2588 2.00000 22 -27.2588 2.00000 23 -27.1621 2.00000 24 -27.1621 2.00000 25 -27.0667 2.00000 26 -27.0667 2.00000 27 -27.0004 2.00000 28 -27.0004 2.00000 29 -26.4359 2.00000 30 -26.4359 2.00000 31 -26.4342 2.00000 32 -26.4342 2.00000 33 -24.0246 2.00000 34 -24.0246 2.00000 35 -23.9195 2.00000 36 -23.9195 2.00000 37 -23.7911 2.00000 38 -23.7910 2.00000 39 -23.6366 2.00000 40 -23.6354 2.00000 41 -23.5700 2.00000 42 -23.5691 2.00000 43 -23.5688 2.00000 44 -23.5676 2.00000 45 -23.5139 2.00000 46 -23.5117 2.00000 47 -23.4655 2.00000 48 -23.4615 2.00000 49 -23.4531 2.00000 50 -23.4502 2.00000 51 -23.4338 2.00000 52 -23.4330 2.00000 53 -23.4277 2.00000 54 -23.4276 2.00000 55 -23.4043 2.00000 56 -23.4040 2.00000 57 -23.3969 2.00000 58 -23.3962 2.00000 59 -23.3272 2.00000 60 -23.3267 2.00000 61 -23.2835 2.00000 62 -23.2834 2.00000 63 -23.2721 2.00000 64 -23.2721 2.00000 65 -23.2361 2.00000 66 -23.2356 2.00000 67 -23.2215 2.00000 68 -23.2213 2.00000 69 -23.1987 2.00000 70 -23.1986 2.00000 71 -23.1163 2.00000 72 -23.1160 2.00000 73 -23.0927 2.00000 74 -23.0920 2.00000 75 -23.0818 2.00000 76 -23.0802 2.00000 77 -23.0778 2.00000 78 -23.0757 2.00000 79 -23.0654 2.00000 80 -23.0652 2.00000 81 -23.0489 2.00000 82 -23.0478 2.00000 83 -23.0403 2.00000 84 -23.0393 2.00000 85 -23.0187 2.00000 86 -23.0186 2.00000 87 -23.0089 2.00000 88 -23.0088 2.00000 89 -22.9978 2.00000 90 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-0.019837 6.03306 10.85875 13.51886 -0.009621 -0.008582 -0.015963 0.07467 14.00737 12.16752 0.018758 0.029054 0.021582 1.08062 8.52623 11.78197 -0.013293 -0.017362 -0.008589 6.68437 17.11062 13.82909 -0.004111 -0.023557 0.029442 0.47880 1.10045 21.18688 0.013689 -0.021518 0.007444 1.28420 8.38418 13.31769 -0.011279 -0.001222 0.002499 6.36086 16.99039 12.30183 -0.032999 -0.026288 -0.012153 0.76761 2.54547 20.65216 0.050911 0.019529 -0.047093 2.32759 8.21938 9.12159 -0.010054 0.068537 0.002904 3.21051 7.16886 8.35438 -0.077838 0.011920 0.011077 0.59899 24.33533 11.56894 0.017874 0.018347 -0.021341 5.77765 14.29606 13.68705 0.014859 0.068316 0.046711 0.26982 24.40528 13.08620 -0.009585 0.010330 0.069145 6.17077 12.78942 13.93244 0.032652 0.038058 -0.050859 5.03807 19.16708 18.42295 0.018944 0.033400 -0.011654 0.00219 21.54145 19.57669 0.008546 -0.011562 0.016539 4.76544 20.73294 18.49318 -0.042008 0.050747 -0.025958 0.16837 19.93966 19.96121 0.002924 0.034124 0.007448 5.96108 19.93485 11.26603 -0.015592 0.000342 -0.011767 1.82490 5.48627 14.11860 0.031742 0.026206 0.017700 5.94565 13.06498 20.42846 0.103378 0.170852 0.016132 0.54178 14.96423 17.75368 0.010714 -0.051910 0.006881 6.68357 21.22981 11.83158 -0.013077 0.005304 -0.008269 1.04719 4.19238 13.64843 -0.016476 0.012236 -0.004661 6.38526 14.56406 20.91699 0.013513 0.010896 0.045699 -0.24657 14.35304 16.51385 -0.010470 -0.009845 -0.018617 1.60316 20.54135 16.51466 -0.003126 -0.003299 -0.002108 6.14198 4.87075 8.84857 0.065207 -0.046587 -0.009798 1.43839 18.24337 19.69748 0.021134 0.002078 0.003354 4.80519 10.36486 18.32885 0.026742 0.016087 -0.032735 0.34744 20.82291 17.39077 0.004983 -0.032236 -0.002398 7.57603 4.54923 8.32571 -0.002271 0.024284 0.012393 0.29360 18.06232 20.70045 -0.043724 -0.026386 0.020911 6.27420 9.85601 18.44345 -0.015169 0.017401 -0.017495 6.52483 23.48670 13.48171 -0.028427 -0.032878 -0.015790 0.22410 2.24343 11.25829 0.036339 -0.064864 0.001663 -0.44168 11.76067 15.46892 -0.065381 -0.023661 -0.034074 4.97850 23.59170 13.51886 -0.009621 -0.008582 -0.015963 1.12923 1.27442 12.16752 0.018758 0.029054 0.021582 0.78709 12.65511 15.04351 -0.010603 0.073169 0.003315 0.02606 21.25919 11.78197 -0.013293 -0.017362 -0.008589 7.73893 4.37767 13.82909 -0.004111 -0.023557 0.029442 -0.57575 13.83341 21.18688 0.013689 -0.021518 0.007444 6.56554 14.58956 16.72464 -0.002286 0.058938 0.000741 0.22964 21.11713 13.31769 -0.011279 -0.001222 0.002499 7.41542 4.25744 12.30183 -0.032999 -0.026288 -0.012153 -0.28695 15.27842 20.65216 0.050911 0.019529 -0.047093 6.16489 13.08376 16.95813 0.010072 -0.004660 0.015059 1.27303 20.95233 9.12159 -0.010054 0.068537 0.002904 5.03773 17.52994 16.83862 -0.003342 -0.011827 0.013618 2.15595 19.90181 8.35438 -0.077838 0.011920 0.011077 3.59669 18.08652 17.16014 0.016792 -0.007248 0.026509 6.83221 1.56311 13.68705 0.014859 0.068316 0.046711 7.22533 0.05646 13.93244 0.032652 0.038058 -0.050859 6.09263 6.43412 18.42295 0.018944 0.033400 -0.011654 1.05675 8.80849 19.57669 0.008546 -0.011562 0.016539 5.82000 7.99998 18.49318 -0.042008 0.050747 -0.025958 1.22293 7.20671 19.96121 0.002924 0.034124 0.007448 1.59633 2.23127 17.75368 0.010714 -0.051910 0.006881 0.80799 1.62009 16.51385 -0.010470 -0.009845 -0.018617 3.75063 23.09781 18.32885 0.026742 0.016087 -0.032735 5.21964 22.58897 18.44345 -0.015169 0.017401 -0.017495 -1.49624 24.49362 15.46892 -0.065381 -0.023661 -0.034074 -0.26746 25.38807 15.04351 -0.010603 0.073169 0.003315 7.62010 1.85661 16.72464 -0.002286 0.058938 0.000741 7.21945 0.35081 16.95813 0.010072 -0.004660 0.015059 6.09229 4.79698 16.83862 -0.003342 -0.011827 0.013618 4.65125 5.35357 17.16014 0.016792 -0.007248 0.026509 -0.62952 7.89095 9.18137 -0.026384 0.033329 -0.019355 4.76294 9.90014 10.31316 -0.008276 0.029966 -0.009809 5.81670 6.67694 14.08625 0.011813 0.003141 0.001115 1.93920 18.94314 11.29842 -0.029043 0.000380 -0.011561 5.72831 2.61015 18.85151 0.006409 0.011359 -0.000523 -1.68408 20.62390 9.18137 -0.026384 0.033329 -0.019355 -0.81556 17.44762 16.69583 0.003377 -0.009682 -0.024568 3.70838 22.63310 10.31316 -0.008276 0.029966 -0.009809 2.78635 15.68919 15.34793 0.005309 -0.009297 -0.007953 4.76214 19.40989 14.08625 0.011813 0.003141 0.001115 2.99375 6.21019 11.29842 -0.029043 0.000380 -0.011561 4.67376 15.34311 18.85151 0.006409 0.011359 -0.000523 1.76990 12.72271 19.01134 -0.000557 -0.001390 -0.013565 0.23899 4.71467 16.69583 0.003377 -0.009682 -0.024568 3.84091 2.95624 15.34793 0.005309 -0.009297 -0.007953 2.82446 -0.01024 19.01134 -0.000557 -0.001390 -0.013565 1.62746 9.78921 10.32319 0.006397 0.002633 0.008251 7.73949 10.39255 11.18313 0.009231 -0.004485 0.004141 3.10103 5.99997 15.62049 0.009858 0.001787 0.001060 4.69966 19.64388 9.65549 0.009192 0.003376 -0.003691 2.80012 3.58776 18.38512 -0.006718 0.008424 -0.015322 0.57290 22.52217 10.32319 0.006397 0.002633 0.008251 5.96582 16.19310 15.50856 0.008186 0.019493 -0.009782 6.68493 23.12551 11.18313 0.009231 -0.004485 0.004141 -0.16229 14.97584 14.50987 -0.006254 -0.027905 -0.030823 2.04647 18.73292 15.62049 0.009858 0.001787 0.001060 5.75422 6.91092 9.65549 0.009192 0.003376 -0.003691 1.74556 16.32071 18.38512 -0.006718 0.008424 -0.015322 4.45698 11.87072 20.00528 0.043522 0.040107 -0.008183 7.02038 3.46015 15.50856 0.008186 0.019493 -0.009782 0.89227 2.24289 14.50987 -0.006254 -0.027905 -0.030823 3.40242 24.60367 20.00528 0.043522 0.040107 -0.008183 ----------------------------------------------------------------------------------- total drift: -0.318734 -0.026187 0.075566 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4221650665 eV energy without entropy= -1371.4221650665 energy(sigma->0) = -1371.42216507 d Force = 0.6458530E-02[ 0.113E-02, 0.118E-01] d Energy = 0.6305817E-02 0.153E-03 d Force =-0.1197511E+02[-0.119E+02,-0.120E+02] d Ewald =-0.1197513E+02 0.189E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3489046E-02 (-0.5714042E+00) number of electron 1119.9999986 magnetization augmentation part 70.0827623 magnetization free energy = -0.135049044714E+04 energy without entropy= -0.135049044714E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1207802E-01 (-0.1324953E-01) number of electron 1119.9999986 magnetization augmentation part 70.0808651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9284 0.9284 free energy = -0.135050252516E+04 energy without entropy= -0.135050252516E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.6418544E-03 (-0.2746664E-03) number of electron 1119.9999986 magnetization augmentation part 70.0815074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5192 1.0106 2.0278 free energy = -0.135050188330E+04 energy without entropy= -0.135050188330E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1507629E-03 (-0.2588470E-03) number of electron 1119.9999986 magnetization augmentation part 70.0825249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 2.2283 0.9329 0.8301 free energy = -0.135050173254E+04 energy without entropy= -0.135050173254E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2698842E-05 (-0.4376228E-04) number of electron 1119.9999986 magnetization augmentation part 70.0825249 magnetization free energy = -0.135050173524E+04 energy without entropy= -0.135050173524E+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 -43.4607 2 -42.7900 3 -43.4607 4 -42.8030 5 -42.9811 6 -42.9800 7 -42.7800 8 -42.7900 9 -42.5931 10 -42.8030 11 -42.9811 12 -43.0230 13 -42.9800 14 -42.7800 15 -42.5931 16 -43.0230 17 -98.1006 18 -98.8906 19 -98.8202 20 -98.0860 21 -98.1006 22 -98.6765 23 -98.8770 24 -98.8906 25 -98.8202 26 -98.0860 27 -98.9254 28 -98.6765 29 -98.8770 30 -98.6088 31 -98.9254 32 -98.6088 33 -77.7162 34 -77.8998 35 -77.9175 36 -77.2529 37 -78.8711 38 -77.7162 39 -78.2245 40 -78.5393 41 -78.3735 42 -78.5412 43 -77.6229 44 -78.4158 45 -78.4818 46 -77.4053 47 -78.5412 48 -78.1190 49 -77.9250 50 -77.8998 51 -78.4031 52 -78.4637 53 -77.9175 54 -78.3660 55 -78.6324 56 -78.4373 57 -78.4092 58 -77.7738 59 -77.2529 60 -78.0013 61 -78.2066 62 -78.8094 63 -78.7017 64 -78.8615 65 -78.6897 66 -78.6433 67 -78.5131 68 -77.9539 69 -78.8711 70 -78.9647 71 -79.4043 72 -78.6551 73 -78.7474 74 -78.8438 75 -78.0940 76 -78.2245 77 -78.5393 78 -78.1884 79 -78.3735 80 -78.5412 81 -77.6229 82 -78.5067 83 -78.4158 84 -78.4818 85 -77.4053 86 -78.4569 87 -78.5412 88 -78.1190 89 -77.9250 90 -78.5684 91 -78.4031 92 -78.4637 93 -78.2289 94 -78.3660 95 -78.6324 96 -78.3427 97 -78.4373 98 -78.4092 99 -77.7738 100 -78.4138 101 -78.0013 102 -78.2066 103 -77.9552 104 -78.8094 105 -78.8844 106 -78.4784 107 -78.5957 108 -78.7017 109 -78.8615 110 -78.6897 111 -78.6745 112 -78.6433 113 -78.5131 114 -77.9539 115 -78.8463 116 -78.9647 117 -79.4043 118 -79.2258 119 -78.6551 120 -78.7474 121 -78.8438 122 -78.6594 123 -78.0940 124 -78.6336 125 -78.1884 126 -78.5067 127 -78.4569 128 -78.5684 129 -78.2289 130 -78.3427 131 -78.4138 132 -77.9552 133 -78.8844 134 -78.4784 135 -78.5957 136 -78.6745 137 -78.8463 138 -79.2258 139 -78.6594 140 -78.6336 141 -42.6175 142 -42.1796 143 -41.9895 144 -42.4862 145 -42.0047 146 -42.1633 147 -41.3787 148 -41.7223 149 -42.2593 150 -42.5758 151 -41.9299 152 -41.9868 153 -41.6686 154 -42.4050 155 -41.8614 156 -41.1946 157 -42.6175 158 -42.3926 159 -42.6398 160 -42.1796 161 -42.2703 162 -42.8556 163 -41.7155 164 -42.1782 165 -42.8398 166 -42.1802 167 -42.2085 168 -41.6949 169 -41.6369 170 -42.1493 171 -41.9895 172 -42.6690 173 -42.4862 174 -42.4064 175 -41.4897 176 -42.7180 177 -42.1674 178 -40.8930 179 -42.0047 180 -42.1633 181 -41.3787 182 -41.7403 183 -41.7223 184 -42.2593 185 -42.5758 186 -42.1905 187 -41.9299 188 -41.9868 189 -41.6686 190 -42.0220 191 -42.4050 192 -41.8614 193 -41.1946 194 -42.2603 195 -42.3926 196 -42.6398 197 -42.6758 198 -42.2703 199 -42.8556 200 -42.8237 201 -41.7155 202 -42.1782 203 -42.8398 204 -42.1771 205 -42.1802 206 -42.2085 207 -41.6949 208 -41.9814 209 -41.6369 210 -42.1914 211 -42.1493 212 -42.1917 213 -42.6690 214 -42.4064 215 -41.4897 216 -42.7180 217 -42.1674 218 -40.8930 219 -41.7403 220 -42.1905 221 -42.0220 222 -42.2603 223 -42.6758 224 -42.8237 225 -42.1771 226 -41.9814 227 -42.1914 228 -42.1917 229 -39.3827 230 -38.6364 231 -38.8568 232 -38.7415 233 -38.7914 234 -39.3827 235 -39.0506 236 -38.6364 237 -38.7923 238 -38.8568 239 -38.7415 240 -38.7914 241 -38.8179 242 -39.0506 243 -38.7923 244 -38.8179 245 -96.6476 246 -96.4387 247 -97.1212 248 -96.8093 249 -96.6693 250 -96.6476 251 -97.3774 252 -96.4387 253 -97.0541 254 -97.1212 255 -96.8093 256 -96.6693 257 -96.1495 258 -97.3774 259 -97.0541 260 -96.1495 E-fermi : -3.4287 XC(G=0): -4.1968 alpha+bet : -3.4415 Fermi energy: -3.4287061432 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0847 2.00000 2 -32.0847 2.00000 3 -31.7692 2.00000 4 -31.7692 2.00000 5 -31.5859 2.00000 6 -31.5859 2.00000 7 -31.5475 2.00000 8 -31.5475 2.00000 9 -31.5284 2.00000 10 -31.5284 2.00000 11 -31.5187 2.00000 12 -31.5187 2.00000 13 -31.4662 2.00000 14 -31.4662 2.00000 15 -31.3585 2.00000 16 -31.3585 2.00000 17 -27.3359 2.00000 18 -27.3359 2.00000 19 -27.3093 2.00000 20 -27.3093 2.00000 21 -27.2595 2.00000 22 -27.2595 2.00000 23 -27.1674 2.00000 24 -27.1674 2.00000 25 -27.0702 2.00000 26 -27.0702 2.00000 27 -27.0024 2.00000 28 -27.0024 2.00000 29 -26.4468 2.00000 30 -26.4468 2.00000 31 -26.4386 2.00000 32 -26.4386 2.00000 33 -24.0283 2.00000 34 -24.0283 2.00000 35 -23.9070 2.00000 36 -23.9070 2.00000 37 -23.7875 2.00000 38 -23.7875 2.00000 39 -23.6388 2.00000 40 -23.6375 2.00000 41 -23.5708 2.00000 42 -23.5697 2.00000 43 -23.5654 2.00000 44 -23.5645 2.00000 45 -23.5067 2.00000 46 -23.5041 2.00000 47 -23.4587 2.00000 48 -23.4523 2.00000 49 -23.4489 2.00000 50 -23.4439 2.00000 51 -23.4269 2.00000 52 -23.4264 2.00000 53 -23.4211 2.00000 54 -23.4208 2.00000 55 -23.4013 2.00000 56 -23.3983 2.00000 57 -23.3966 2.00000 58 -23.3934 2.00000 59 -23.3263 2.00000 60 -23.3258 2.00000 61 -23.2847 2.00000 62 -23.2846 2.00000 63 -23.2738 2.00000 64 -23.2738 2.00000 65 -23.2344 2.00000 66 -23.2338 2.00000 67 -23.2196 2.00000 68 -23.2192 2.00000 69 -23.2000 2.00000 70 -23.2000 2.00000 71 -23.1156 2.00000 72 -23.1154 2.00000 73 -23.0921 2.00000 74 -23.0921 2.00000 75 -23.0853 2.00000 76 -23.0839 2.00000 77 -23.0792 2.00000 78 -23.0780 2.00000 79 -23.0696 2.00000 80 -23.0695 2.00000 81 -23.0458 2.00000 82 -23.0449 2.00000 83 -23.0406 2.00000 84 -23.0397 2.00000 85 -23.0230 2.00000 86 -23.0229 2.00000 87 -23.0128 2.00000 88 -23.0128 2.00000 89 -22.9906 2.00000 90 -22.9900 2.00000 91 -22.9268 2.00000 92 -22.9267 2.00000 93 -22.9076 2.00000 94 -22.9072 2.00000 95 -22.8866 2.00000 96 -22.8865 2.00000 97 -22.8510 2.00000 98 -22.8510 2.00000 99 -22.8254 2.00000 100 -22.8253 2.00000 101 -22.8074 2.00000 102 -22.8073 2.00000 103 -22.7783 2.00000 104 -22.7783 2.00000 105 -22.7680 2.00000 106 -22.7679 2.00000 107 -22.7584 2.00000 108 -22.7584 2.00000 109 -22.7065 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0.008989 2.49281 5.50843 19.69950 0.019567 0.003154 0.002241 1.40270 8.08909 17.39129 0.016189 -0.021709 -0.005684 6.52276 17.28063 8.32468 -0.022512 0.013207 0.018330 1.34486 5.32970 20.70061 -0.006377 0.002887 0.005534 8.73045 0.32812 10.51514 -0.031035 0.024761 0.023826 7.57404 10.75342 13.47425 -0.014772 -0.034269 -0.018976 -0.83151 14.97691 11.25537 0.007579 -0.038089 -0.004843 7.17199 0.24298 10.78201 0.020003 0.014183 -0.037443 6.02884 10.86057 13.51994 0.008807 -0.003525 0.004553 0.07017 14.01155 12.16973 0.021440 0.030329 0.008562 1.08057 8.52685 11.78069 -0.011331 -0.012969 -0.005941 6.68420 17.11080 13.82931 -0.003140 -0.021940 0.026521 0.47613 1.10070 21.18414 0.011825 -0.027632 0.015975 1.28351 8.38495 13.31693 -0.009944 -0.001432 -0.001548 6.36078 16.99052 12.30162 -0.025861 -0.020993 -0.004576 0.77044 2.54428 20.65073 0.049954 0.019593 -0.048220 2.32398 8.22159 9.12407 -0.004531 0.009472 -0.019853 3.19992 7.16799 8.34996 -0.032413 0.010853 -0.007924 0.59791 24.33551 11.56950 0.009902 0.012932 -0.003455 5.77651 14.29702 13.68489 0.001772 0.010080 0.020079 0.26858 24.40596 13.08979 0.002260 0.017711 0.031860 6.17325 12.79174 13.92952 0.046309 0.007626 -0.033818 5.03754 19.16867 18.42238 0.004098 0.000009 -0.022960 0.00136 21.54066 19.57820 0.003880 -0.016212 0.014977 4.76516 20.73508 18.49367 -0.005806 0.006835 -0.005790 0.16837 19.93960 19.96152 0.021017 0.011163 0.011418 5.96088 19.93406 11.26436 -0.015091 -0.001545 -0.009651 1.82651 5.48888 14.11837 0.012714 0.010432 0.000582 5.95033 13.07163 20.43071 0.050991 0.113206 0.009313 0.54308 14.96398 17.75354 0.023143 -0.033650 0.002041 6.68353 21.22892 11.83004 -0.014001 -0.003854 -0.003985 1.04904 4.19362 13.64822 -0.016097 0.008175 -0.001155 6.38749 14.57209 20.91187 0.041194 -0.042554 0.014882 -0.24558 14.35266 16.51244 -0.003784 -0.003399 -0.012756 1.60459 20.54092 16.51628 -0.004999 0.002213 -0.000837 6.14409 4.87090 8.84673 0.032132 -0.008988 0.008989 1.43825 18.24138 19.69950 0.019567 0.003154 0.002241 4.80644 10.36793 18.32529 0.011665 0.023212 -0.023527 0.34814 20.82204 17.39129 0.016189 -0.021709 -0.005684 7.57731 4.54768 8.32468 -0.022512 0.013207 0.018330 0.29030 18.06265 20.70061 -0.006377 0.002887 0.005534 6.27425 9.85802 18.44310 -0.008546 0.016260 -0.016417 6.51948 23.48637 13.47425 -0.014772 -0.034269 -0.018976 0.22305 2.24396 11.25537 0.007579 -0.038089 -0.004843 -0.44628 11.74996 15.47219 -0.065156 -0.016324 -0.034358 4.97428 23.59353 13.51994 0.008807 -0.003525 0.004553 1.12473 1.27860 12.16973 0.021440 0.030329 0.008562 0.77414 12.65776 15.04603 -0.029119 0.026919 0.006301 0.02601 21.25981 11.78069 -0.011331 -0.012969 -0.005941 7.73876 4.37785 13.82931 -0.003140 -0.021940 0.026521 -0.57843 13.83365 21.18414 0.011825 -0.027632 0.015975 6.56689 14.59046 16.72396 -0.005899 0.014617 0.028625 0.22895 21.11790 13.31693 -0.009944 -0.001432 -0.001548 7.41534 4.25756 12.30162 -0.025861 -0.020993 -0.004576 -0.28412 15.27724 20.65073 0.049954 0.019593 -0.048220 6.16569 13.08311 16.95821 -0.009761 -0.022687 -0.004380 1.26942 20.95455 9.12407 -0.004531 0.009472 -0.019853 5.03815 17.53102 16.84157 -0.013225 -0.008351 0.020782 2.14536 19.90094 8.34996 -0.032413 0.010853 -0.007924 3.59658 18.08619 17.16289 -0.002063 -0.005558 0.017050 6.83107 1.56407 13.68489 0.001772 0.010080 0.020079 7.22781 0.05879 13.92952 0.046309 0.007626 -0.033818 6.09209 6.43571 18.42238 0.004098 0.000009 -0.022960 1.05591 8.80770 19.57820 0.003880 -0.016212 0.014977 5.81972 8.00213 18.49367 -0.005806 0.006835 -0.005790 1.22292 7.20664 19.96152 0.021017 0.011163 0.011418 1.59763 2.23102 17.75354 0.023143 -0.033650 0.002041 0.80897 1.61970 16.51244 -0.003784 -0.003399 -0.012756 3.75188 23.10089 18.32529 0.011665 0.023212 -0.023527 5.21969 22.59097 18.44310 -0.008546 0.016260 -0.016417 -1.50083 24.48291 15.47219 -0.065156 -0.016324 -0.034358 -0.28041 25.39072 15.04603 -0.029119 0.026919 0.006301 7.62144 1.85751 16.72396 -0.005899 0.014617 0.028625 7.22025 0.35015 16.95821 -0.009761 -0.022687 -0.004380 6.09271 4.79806 16.84157 -0.013225 -0.008351 0.020782 4.65114 5.35324 17.16289 -0.002063 -0.005558 0.017050 -0.62686 7.88993 9.18029 -0.029932 0.033095 -0.018695 4.76470 9.90038 10.31269 -0.007448 0.023039 -0.002506 5.81763 6.67677 14.08566 0.008139 0.003152 0.000576 1.93926 18.94312 11.29771 -0.026911 -0.000690 -0.008634 5.72754 2.60799 18.85110 0.006207 0.010706 -0.000997 -1.68142 20.62289 9.18029 -0.029932 0.033095 -0.018695 -0.81373 17.44765 16.69634 0.005408 -0.008763 -0.025985 3.71014 22.63333 10.31269 -0.007448 0.023039 -0.002506 2.78743 15.68851 15.34813 0.001900 -0.007719 -0.006576 4.76307 19.40973 14.08566 0.008139 0.003152 0.000576 2.99381 6.21017 11.29771 -0.026911 -0.000690 -0.008634 4.67298 15.34095 18.85110 0.006207 0.010706 -0.000997 1.77031 12.72309 19.01120 0.003349 -0.002466 -0.012930 0.24083 4.71469 16.69634 0.005408 -0.008763 -0.025985 3.84199 2.95556 15.34813 0.001900 -0.007719 -0.006576 2.82487 -0.00987 19.01120 0.003349 -0.002466 -0.012930 1.62846 9.79175 10.32362 0.006408 -0.003032 0.003085 7.74153 10.39187 11.18465 0.007944 -0.003772 0.003590 3.10271 6.00002 15.62110 0.006928 0.000797 -0.000569 4.69938 19.64282 9.65410 0.010392 0.006695 -0.002074 2.80043 3.58772 18.38581 -0.007232 0.008489 -0.013616 0.57390 22.52470 10.32362 0.006408 -0.003032 0.003085 5.96681 16.19636 15.50959 0.007558 0.013063 -0.007850 6.68698 23.12483 11.18465 0.007944 -0.003772 0.003590 -0.16087 14.97589 14.50869 -0.007795 -0.032172 -0.031707 2.04815 18.73298 15.62110 0.006928 0.000797 -0.000569 5.75394 6.90986 9.65410 0.010392 0.006695 -0.002074 1.74587 16.32068 18.38581 -0.007232 0.008489 -0.013616 4.46077 11.87768 20.00239 0.034961 0.034981 -0.011250 7.02137 3.46340 15.50959 0.007558 0.013063 -0.007850 0.89369 2.24293 14.50869 -0.007795 -0.032172 -0.031707 3.40622 24.61063 20.00239 0.034961 0.034981 -0.011250 ----------------------------------------------------------------------------------- total drift: -0.168538 0.054460 -0.007115 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4362473984 eV energy without entropy= -1371.4362473984 energy(sigma->0) = -1371.43624740 d Force = 0.1398900E-01[ 0.912E-02, 0.189E-01] d Energy = 0.1408233E-01-0.933E-04 d Force =-0.1060595E+02[-0.106E+02,-0.107E+02] d Ewald =-0.1060590E+02-0.478E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014082 1 .order -0.013989 -0.018861 -0.009117 (g-gl).g = 0.562E-01 g.g = 0.591E-01 gl.gl = 0.553E-01 g(Force) = 0.591E-01 g(Stress)= 0.000E+00 ortho = 0.299E-02 gamma = 1.01504 trial = 0.30329 opt step = 0.58710 (harmonic = 0.58710) maximal distance =0.01555229 next E = -1371.440420 (d E = -0.01825) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4831706E-02 (-0.5010406E+00) number of electron 1119.9999980 magnetization augmentation part 70.0868238 magnetization free energy = -0.135049690084E+04 energy without entropy= -0.135049690084E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1062103E-01 (-0.1168436E-01) number of electron 1119.9999980 magnetization augmentation part 70.0848701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9304 0.9304 free energy = -0.135050752186E+04 energy without entropy= -0.135050752186E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.5824679E-03 (-0.2425544E-03) number of electron 1119.9999980 magnetization augmentation part 70.0855351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5220 1.0075 2.0365 free energy = -0.135050693939E+04 energy without entropy= -0.135050693939E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1464731E-03 (-0.2341096E-03) number of electron 1119.9999980 magnetization augmentation part 70.0865018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3298 2.2356 0.9247 0.8292 free energy = -0.135050679292E+04 energy without entropy= -0.135050679292E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1343127E-05 (-0.3976031E-04) number of electron 1119.9999980 magnetization augmentation part 70.0865018 magnetization free energy = -0.135050679158E+04 energy without entropy= -0.135050679158E+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 -43.4540 2 -42.7889 3 -43.4540 4 -42.8050 5 -42.9764 6 -42.9819 7 -42.7820 8 -42.7889 9 -42.5957 10 -42.8050 11 -42.9764 12 -43.0276 13 -42.9819 14 -42.7820 15 -42.5957 16 -43.0276 17 -98.1071 18 -98.8897 19 -98.8148 20 -98.0873 21 -98.1071 22 -98.6743 23 -98.8716 24 -98.8897 25 -98.8148 26 -98.0873 27 -98.9247 28 -98.6743 29 -98.8716 30 -98.6049 31 -98.9247 32 -98.6049 33 -77.7189 34 -77.9037 35 -77.9059 36 -77.2828 37 -78.8716 38 -77.7189 39 -78.2305 40 -78.5376 41 -78.3781 42 -78.5289 43 -77.6170 44 -78.4225 45 -78.4733 46 -77.4096 47 -78.5344 48 -78.1202 49 -77.9392 50 -77.9037 51 -78.4102 52 -78.4573 53 -77.9059 54 -78.3697 55 -78.6307 56 -78.4295 57 -78.4126 58 -77.7702 59 -77.2828 60 -77.9813 61 -78.2004 62 -78.8000 63 -78.6988 64 -78.8602 65 -78.6890 66 -78.6389 67 -78.5101 68 -77.9440 69 -78.8716 70 -78.9579 71 -79.4032 72 -78.6567 73 -78.7435 74 -78.8436 75 -78.1000 76 -78.2305 77 -78.5376 78 -78.1890 79 -78.3781 80 -78.5289 81 -77.6170 82 -78.5113 83 -78.4225 84 -78.4733 85 -77.4096 86 -78.4503 87 -78.5344 88 -78.1202 89 -77.9392 90 -78.5619 91 -78.4102 92 -78.4573 93 -78.2253 94 -78.3697 95 -78.6307 96 -78.3400 97 -78.4295 98 -78.4126 99 -77.7702 100 -78.4210 101 -77.9813 102 -78.2004 103 -77.9474 104 -78.8000 105 -78.8905 106 -78.4837 107 -78.5929 108 -78.6988 109 -78.8602 110 -78.6890 111 -78.6764 112 -78.6389 113 -78.5101 114 -77.9440 115 -78.8485 116 -78.9579 117 -79.4032 118 -79.2192 119 -78.6567 120 -78.7435 121 -78.8436 122 -78.6558 123 -78.1000 124 -78.6316 125 -78.1890 126 -78.5113 127 -78.4503 128 -78.5619 129 -78.2253 130 -78.3400 131 -78.4210 132 -77.9474 133 -78.8905 134 -78.4837 135 -78.5929 136 -78.6764 137 -78.8485 138 -79.2192 139 -78.6558 140 -78.6316 141 -42.6039 142 -42.1685 143 -41.9811 144 -42.4715 145 -42.0003 146 -42.1533 147 -41.4041 148 -41.7181 149 -42.2624 150 -42.5479 151 -41.9247 152 -41.9956 153 -41.6606 154 -42.3961 155 -41.8560 156 -41.1726 157 -42.6039 158 -42.3816 159 -42.6416 160 -42.1685 161 -42.2573 162 -42.8500 163 -41.7187 164 -42.1728 165 -42.8383 166 -42.1814 167 -42.2041 168 -41.6963 169 -41.6239 170 -42.1684 171 -41.9811 172 -42.6588 173 -42.4715 174 -42.4175 175 -41.5014 176 -42.7131 177 -42.1569 178 -40.8988 179 -42.0003 180 -42.1533 181 -41.4041 182 -41.7471 183 -41.7181 184 -42.2624 185 -42.5479 186 -42.1931 187 -41.9247 188 -41.9956 189 -41.6606 190 -42.0287 191 -42.3961 192 -41.8560 193 -41.1726 194 -42.2618 195 -42.3816 196 -42.6416 197 -42.6642 198 -42.2573 199 -42.8500 200 -42.8066 201 -41.7187 202 -42.1728 203 -42.8383 204 -42.1628 205 -42.1814 206 -42.2041 207 -41.6963 208 -41.9849 209 -41.6239 210 -42.1864 211 -42.1684 212 -42.1949 213 -42.6588 214 -42.4175 215 -41.5014 216 -42.7131 217 -42.1569 218 -40.8988 219 -41.7471 220 -42.1931 221 -42.0287 222 -42.2618 223 -42.6642 224 -42.8066 225 -42.1628 226 -41.9849 227 -42.1864 228 -42.1949 229 -39.3852 230 -38.6425 231 -38.8537 232 -38.7399 233 -38.7861 234 -39.3852 235 -39.0499 236 -38.6425 237 -38.7884 238 -38.8537 239 -38.7399 240 -38.7861 241 -38.8144 242 -39.0499 243 -38.7884 244 -38.8144 245 -96.6509 246 -96.4440 247 -97.1187 248 -96.8053 249 -96.6670 250 -96.6509 251 -97.3767 252 -96.4440 253 -97.0591 254 -97.1187 255 -96.8053 256 -96.6670 257 -96.1411 258 -97.3767 259 -97.0591 260 -96.1411 E-fermi : -3.4309 XC(G=0): -4.1986 alpha+bet : -3.4415 Fermi energy: -3.4308609972 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0873 2.00000 2 -32.0873 2.00000 3 -31.7685 2.00000 4 -31.7685 2.00000 5 -31.5828 2.00000 6 -31.5828 2.00000 7 -31.5440 2.00000 8 -31.5440 2.00000 9 -31.5244 2.00000 10 -31.5244 2.00000 11 -31.5138 2.00000 12 -31.5138 2.00000 13 -31.4645 2.00000 14 -31.4645 2.00000 15 -31.3645 2.00000 16 -31.3645 2.00000 17 -27.3381 2.00000 18 -27.3381 2.00000 19 -27.3132 2.00000 20 -27.3132 2.00000 21 -27.2611 2.00000 22 -27.2611 2.00000 23 -27.1712 2.00000 24 -27.1712 2.00000 25 -27.0747 2.00000 26 -27.0747 2.00000 27 -27.0048 2.00000 28 -27.0048 2.00000 29 -26.4578 2.00000 30 -26.4578 2.00000 31 -26.4440 2.00000 32 -26.4440 2.00000 33 -24.0301 2.00000 34 -24.0301 2.00000 35 -23.8951 2.00000 36 -23.8951 2.00000 37 -23.7853 2.00000 38 -23.7852 2.00000 39 -23.6414 2.00000 40 -23.6402 2.00000 41 -23.5727 2.00000 42 -23.5714 2.00000 43 -23.5610 2.00000 44 -23.5600 2.00000 45 -23.5001 2.00000 46 -23.4969 2.00000 47 -23.4543 2.00000 48 -23.4460 2.00000 49 -23.4445 2.00000 50 -23.4382 2.00000 51 -23.4215 2.00000 52 -23.4215 2.00000 53 -23.4133 2.00000 54 -23.4126 2.00000 55 -23.4004 2.00000 56 -23.3971 2.00000 57 -23.3926 2.00000 58 -23.3891 2.00000 59 -23.3257 2.00000 60 -23.3251 2.00000 61 -23.2842 2.00000 62 -23.2842 2.00000 63 -23.2755 2.00000 64 -23.2754 2.00000 65 -23.2328 2.00000 66 -23.2321 2.00000 67 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-0.041031 0.003331 0.023195 1.34177 5.33001 20.70076 0.028532 0.029168 -0.008826 8.73218 0.32904 10.51725 -0.079982 0.054958 0.017947 7.56904 10.75311 13.46727 -0.003398 -0.034459 -0.020537 -0.83250 14.97741 11.25264 -0.018798 -0.012467 -0.011897 7.17139 0.24135 10.78005 0.055981 0.042911 -0.054719 6.02489 10.86228 13.52095 0.026923 0.001969 0.022533 0.06595 14.01546 12.17180 0.024513 0.032442 -0.005313 1.08053 8.52743 11.77949 -0.009088 -0.009216 -0.003252 6.68404 17.11097 13.82952 -0.001821 -0.019903 0.022736 0.47363 1.10093 21.18158 0.011353 -0.032321 0.022187 1.28287 8.38567 13.31622 -0.008363 -0.001480 -0.006373 6.36071 16.99064 12.30143 -0.018924 -0.015795 0.001395 0.77309 2.54318 20.64939 0.049103 0.020675 -0.049792 2.32060 8.22366 9.12639 0.001562 -0.045164 -0.041633 3.19001 7.16718 8.34582 0.007551 0.009960 -0.025431 0.59691 24.33567 11.57001 0.002784 0.008386 0.012322 5.77545 14.29792 13.68287 -0.010016 -0.043620 -0.005716 0.26742 24.40660 13.09315 0.013201 0.024939 -0.003759 6.17556 12.79392 13.92678 0.058846 -0.019347 -0.019798 5.03703 19.17016 18.42185 -0.009791 -0.031393 -0.034013 0.00057 21.53992 19.57963 -0.000347 -0.020549 0.012948 4.76490 20.73709 18.49414 0.027883 -0.033561 0.011597 0.16836 19.93953 19.96180 0.038579 -0.010160 0.014659 5.96069 19.93332 11.26281 -0.014579 -0.003374 -0.008808 1.82801 5.49131 14.11815 -0.004566 -0.004020 -0.016294 5.95471 13.07786 20.43282 0.001084 0.058237 0.002370 0.54429 14.96374 17.75341 0.035079 -0.015950 -0.003123 6.68349 21.22808 11.82860 -0.014368 -0.012538 -0.000839 1.05076 4.19477 13.64802 -0.015289 0.005035 0.001063 6.38957 14.57961 20.90707 0.067742 -0.094409 -0.014264 -0.24466 14.35229 16.51111 0.002827 0.003264 -0.008146 1.60592 20.54052 16.51781 -0.006292 0.007394 -0.000463 6.14607 4.87103 8.84501 0.001884 0.026404 0.025404 1.43813 18.23952 19.70139 0.018040 0.004454 0.001017 4.80762 10.37081 18.32195 -0.001247 0.029717 -0.015816 0.34880 20.82122 17.39177 0.027141 -0.011422 -0.009467 7.57851 4.54622 8.32372 -0.041031 0.003331 0.023195 0.28721 18.06297 20.70076 0.028532 0.029168 -0.008826 6.27430 9.85989 18.44277 -0.002295 0.015508 -0.015807 6.51448 23.48606 13.46727 -0.003398 -0.034459 -0.020537 0.22206 2.24445 11.25264 -0.018798 -0.012467 -0.011897 -0.45058 11.73994 15.47526 -0.061442 -0.009106 -0.037159 4.97033 23.59523 13.52095 0.026923 0.001969 0.022533 1.12051 1.28251 12.17180 0.024513 0.032442 -0.005313 0.76203 12.66024 15.04838 -0.046666 -0.020560 0.008097 0.02597 21.26039 11.77949 -0.009088 -0.009216 -0.003252 7.73860 4.37802 13.82952 -0.001821 -0.019903 0.022736 -0.58093 13.83388 21.18158 0.011353 -0.032321 0.022187 6.56815 14.59130 16.72333 -0.009295 -0.025910 0.053302 0.22831 21.11862 13.31622 -0.008363 -0.001480 -0.006373 7.41527 4.25768 12.30143 -0.018924 -0.015795 0.001395 -0.28147 15.27613 20.64939 0.049103 0.020675 -0.049792 6.16644 13.08249 16.95828 -0.028136 -0.039390 -0.023187 1.26604 20.95661 9.12639 0.001562 -0.045164 -0.041633 5.03854 17.53203 16.84433 -0.022601 -0.004933 0.027070 2.13545 19.90013 8.34582 0.007551 0.009960 -0.025431 3.59648 18.08588 17.16545 -0.019087 -0.003632 0.007384 6.83001 1.56496 13.68287 -0.010016 -0.043620 -0.005716 7.23012 0.06096 13.92678 0.058846 -0.019347 -0.019798 6.09159 6.43720 18.42185 -0.009791 -0.031393 -0.034013 1.05513 8.80696 19.57963 -0.000347 -0.020549 0.012948 5.81946 8.00413 18.49414 0.027883 -0.033561 0.011597 1.22292 7.20658 19.96180 0.038579 -0.010160 0.014659 1.59885 2.23079 17.75341 0.035079 -0.015950 -0.003123 0.80990 1.61934 16.51111 0.002827 0.003264 -0.008146 3.75306 23.10377 18.32195 -0.001247 0.029717 -0.015816 5.21974 22.59285 18.44277 -0.002295 0.015508 -0.015807 -1.50514 24.47289 15.47526 -0.061442 -0.009106 -0.037159 -0.29253 25.39320 15.04838 -0.046666 -0.020560 0.008097 7.62270 1.85835 16.72333 -0.009295 -0.025910 0.053302 7.22100 0.34954 16.95828 -0.028136 -0.039390 -0.023187 6.09310 4.79908 16.84433 -0.022601 -0.004933 0.027070 4.65104 5.35293 17.16545 -0.019087 -0.003632 0.007384 -0.62437 7.88899 9.17929 -0.032236 0.033021 -0.019707 4.76634 9.90060 10.31225 -0.006169 0.017235 0.001004 5.81849 6.67662 14.08510 0.007055 0.000751 -0.002091 1.93931 18.94311 11.29705 -0.023812 -0.001253 -0.007493 5.72681 2.60597 18.85071 0.005374 0.008603 -0.000531 -1.67893 20.62194 9.17929 -0.032236 0.033021 -0.019707 -0.81202 17.44767 16.69681 0.005700 -0.004927 -0.027410 3.71178 22.63355 10.31225 -0.006169 0.017235 0.001004 2.78845 15.68788 15.34832 0.002326 -0.004272 -0.005786 4.76393 19.40957 14.08510 0.007055 0.000751 -0.002091 2.99387 6.21015 11.29705 -0.023812 -0.001253 -0.007493 4.67225 15.33893 18.85071 0.005374 0.008603 -0.000531 1.77069 12.72344 19.01107 0.007614 -0.003297 -0.013944 0.24254 4.71471 16.69681 0.005700 -0.004927 -0.027410 3.84300 2.95492 15.34832 0.002326 -0.004272 -0.005786 2.82525 -0.00952 19.01107 0.007614 -0.003297 -0.013944 1.62939 9.79412 10.32403 0.007216 -0.007443 -0.002793 7.74345 10.39124 11.18608 0.006881 -0.002374 0.002578 3.10427 6.00007 15.62168 0.004807 0.000594 -0.002542 4.69912 19.64182 9.65280 0.011900 0.010912 -0.001458 2.80071 3.58769 18.38645 -0.007570 0.008811 -0.012893 0.57484 22.52707 10.32403 0.007216 -0.007443 -0.002793 5.96773 16.19940 15.51055 0.007769 0.007616 -0.006300 6.68889 23.12419 11.18608 0.006881 -0.002374 0.002578 -0.15955 14.97593 14.50758 -0.008913 -0.036151 -0.032595 2.04971 18.73303 15.62168 0.004807 0.000594 -0.002542 5.75368 6.90887 9.65280 0.011900 0.010912 -0.001458 1.74615 16.32065 18.38645 -0.007570 0.008811 -0.012893 4.46433 11.88420 19.99968 0.028246 0.030705 -0.015356 7.02229 3.46645 15.51055 0.007769 0.007616 -0.006300 0.89501 2.24298 14.50758 -0.008913 -0.036151 -0.032595 3.40977 24.61715 19.99968 0.028246 0.030705 -0.015356 ----------------------------------------------------------------------------------- total drift: -0.123294 0.029496 0.115930 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4405551614 eV energy without entropy= -1371.4405551614 energy(sigma->0) = -1371.44055516 d Force = 0.4283044E-02[ 0.345E-04, 0.853E-02] d Energy = 0.4307763E-02-0.247E-04 d Force =-0.9835090E+01[-0.979E+01,-0.988E+01] d Ewald =-0.9835045E+01-0.451E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2067015E-02 (-0.6616412E+00) number of electron 1119.9999976 magnetization augmentation part 70.0907861 magnetization free energy = -0.135050472591E+04 energy without entropy= -0.135050472591E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1418741E-01 (-0.1556649E-01) number of electron 1119.9999976 magnetization augmentation part 70.0910591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8937 0.8937 free energy = -0.135051891332E+04 energy without entropy= -0.135051891332E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.7518937E-03 (-0.3054910E-03) number of electron 1119.9999976 magnetization augmentation part 70.0900919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 1.0572 1.7584 free energy = -0.135051816142E+04 energy without entropy= -0.135051816142E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2140773E-03 (-0.2681850E-03) number of electron 1119.9999976 magnetization augmentation part 70.0895566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3067 2.0300 0.9764 0.9138 free energy = -0.135051794735E+04 energy without entropy= -0.135051794735E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1198257E-04 (-0.4559122E-04) number of electron 1119.9999976 magnetization augmentation part 70.0895566 magnetization free energy = -0.135051795933E+04 energy without entropy= -0.135051795933E+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 -43.4615 2 -42.7922 3 -43.4615 4 -42.8059 5 -42.9843 6 -42.9773 7 -42.7807 8 -42.7922 9 -42.5987 10 -42.8059 11 -42.9843 12 -43.0252 13 -42.9773 14 -42.7807 15 -42.5987 16 -43.0252 17 -98.1103 18 -98.8911 19 -98.8135 20 -98.0916 21 -98.1103 22 -98.6770 23 -98.8784 24 -98.8911 25 -98.8135 26 -98.0916 27 -98.9179 28 -98.6770 29 -98.8784 30 -98.6058 31 -98.9179 32 -98.6058 33 -77.7338 34 -77.9142 35 -77.9157 36 -77.2673 37 -78.8830 38 -77.7338 39 -78.2232 40 -78.5534 41 -78.3812 42 -78.5298 43 -77.6123 44 -78.4149 45 -78.4864 46 -77.4109 47 -78.5341 48 -78.1026 49 -77.9476 50 -77.9142 51 -78.4016 52 -78.4536 53 -77.9157 54 -78.3695 55 -78.6434 56 -78.4392 57 -78.4123 58 -77.7773 59 -77.2673 60 -78.0036 61 -78.2004 62 -78.7893 63 -78.6986 64 -78.8651 65 -78.6911 66 -78.6344 67 -78.5094 68 -77.9377 69 -78.8830 70 -78.9492 71 -79.4112 72 -78.6626 73 -78.7424 74 -78.8422 75 -78.1109 76 -78.2232 77 -78.5534 78 -78.1832 79 -78.3812 80 -78.5298 81 -77.6123 82 -78.5090 83 -78.4149 84 -78.4864 85 -77.4109 86 -78.4478 87 -78.5341 88 -78.1026 89 -77.9476 90 -78.5510 91 -78.4016 92 -78.4536 93 -78.2159 94 -78.3695 95 -78.6434 96 -78.3462 97 -78.4392 98 -78.4123 99 -77.7773 100 -78.4129 101 -78.0036 102 -78.2004 103 -77.9523 104 -78.7893 105 -78.8981 106 -78.4819 107 -78.5842 108 -78.6986 109 -78.8651 110 -78.6911 111 -78.6781 112 -78.6344 113 -78.5094 114 -77.9377 115 -78.8435 116 -78.9492 117 -79.4112 118 -79.2090 119 -78.6626 120 -78.7424 121 -78.8422 122 -78.6532 123 -78.1109 124 -78.6353 125 -78.1832 126 -78.5090 127 -78.4478 128 -78.5510 129 -78.2159 130 -78.3462 131 -78.4129 132 -77.9523 133 -78.8981 134 -78.4819 135 -78.5842 136 -78.6781 137 -78.8435 138 -79.2090 139 -78.6532 140 -78.6353 141 -42.6253 142 -42.1975 143 -41.9725 144 -42.4674 145 -41.9978 146 -42.1503 147 -41.4395 148 -41.7190 149 -42.2719 150 -42.5594 151 -41.9194 152 -41.9963 153 -41.6549 154 -42.3965 155 -41.8575 156 -41.1634 157 -42.6253 158 -42.3625 159 -42.6552 160 -42.1975 161 -42.2531 162 -42.8668 163 -41.7224 164 -42.1578 165 -42.8261 166 -42.1902 167 -42.2004 168 -41.6978 169 -41.6290 170 -42.1717 171 -41.9725 172 -42.6731 173 -42.4674 174 -42.4131 175 -41.4923 176 -42.7009 177 -42.1653 178 -40.8917 179 -41.9978 180 -42.1503 181 -41.4395 182 -41.7544 183 -41.7190 184 -42.2719 185 -42.5594 186 -42.1943 187 -41.9194 188 -41.9963 189 -41.6549 190 -42.0240 191 -42.3965 192 -41.8575 193 -41.1634 194 -42.2624 195 -42.3625 196 -42.6552 197 -42.6433 198 -42.2531 199 -42.8668 200 -42.7885 201 -41.7224 202 -42.1578 203 -42.8261 204 -42.1685 205 -42.1902 206 -42.2004 207 -41.6978 208 -41.9678 209 -41.6290 210 -42.1969 211 -42.1717 212 -42.1938 213 -42.6731 214 -42.4131 215 -41.4923 216 -42.7009 217 -42.1653 218 -40.8917 219 -41.7544 220 -42.1943 221 -42.0240 222 -42.2624 223 -42.6433 224 -42.7885 225 -42.1685 226 -41.9678 227 -42.1969 228 -42.1938 229 -39.3866 230 -38.6485 231 -38.8554 232 -38.7457 233 -38.7819 234 -39.3866 235 -39.0534 236 -38.6485 237 -38.7871 238 -38.8554 239 -38.7457 240 -38.7819 241 -38.8090 242 -39.0534 243 -38.7871 244 -38.8090 245 -96.6539 246 -96.4497 247 -97.1200 248 -96.8062 249 -96.6675 250 -96.6539 251 -97.3769 252 -96.4497 253 -97.0655 254 -97.1200 255 -96.8062 256 -96.6675 257 -96.1300 258 -97.3769 259 -97.0655 260 -96.1300 E-fermi : -3.4344 XC(G=0): -4.2003 alpha+bet : -3.4415 Fermi energy: -3.4344472254 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0886 2.00000 2 -32.0886 2.00000 3 -31.7720 2.00000 4 -31.7720 2.00000 5 -31.5844 2.00000 6 -31.5844 2.00000 7 -31.5388 2.00000 8 -31.5388 2.00000 9 -31.5229 2.00000 10 -31.5229 2.00000 11 -31.5101 2.00000 12 -31.5101 2.00000 13 -31.4703 2.00000 14 -31.4703 2.00000 15 -31.3703 2.00000 16 -31.3703 2.00000 17 -27.3388 2.00000 18 -27.3388 2.00000 19 -27.3180 2.00000 20 -27.3180 2.00000 21 -27.2634 2.00000 22 -27.2634 2.00000 23 -27.1747 2.00000 24 -27.1747 2.00000 25 -27.0716 2.00000 26 -27.0716 2.00000 27 -26.9997 2.00000 28 -26.9997 2.00000 29 -26.4614 2.00000 30 -26.4614 2.00000 31 -26.4557 2.00000 32 -26.4557 2.00000 33 -24.0459 2.00000 34 -24.0459 2.00000 35 -23.8789 2.00000 36 -23.8789 2.00000 37 -23.7849 2.00000 38 -23.7848 2.00000 39 -23.6396 2.00000 40 -23.6383 2.00000 41 -23.5713 2.00000 42 -23.5700 2.00000 43 -23.5598 2.00000 44 -23.5585 2.00000 45 -23.5147 2.00000 46 -23.5120 2.00000 47 -23.4540 2.00000 48 -23.4498 2.00000 49 -23.4446 2.00000 50 -23.4417 2.00000 51 -23.4194 2.00000 52 -23.4186 2.00000 53 -23.4071 2.00000 54 -23.4055 2.00000 55 -23.4009 2.00000 56 -23.3983 2.00000 57 -23.3879 2.00000 58 -23.3850 2.00000 59 -23.3286 2.00000 60 -23.3280 2.00000 61 -23.2840 2.00000 62 -23.2839 2.00000 63 -23.2779 2.00000 64 -23.2779 2.00000 65 -23.2326 2.00000 66 -23.2314 2.00000 67 -23.2234 2.00000 68 -23.2221 2.00000 69 -23.2080 2.00000 70 -23.2077 2.00000 71 -23.1189 2.00000 72 -23.1185 2.00000 73 -23.1043 2.00000 74 -23.1037 2.00000 75 -23.0937 2.00000 76 -23.0924 2.00000 77 -23.0831 2.00000 78 -23.0826 2.00000 79 -23.0678 2.00000 80 -23.0677 2.00000 81 -23.0443 2.00000 82 -23.0439 2.00000 83 -23.0318 2.00000 84 -23.0316 2.00000 85 -23.0291 2.00000 86 -23.0289 2.00000 87 -23.0194 2.00000 88 -23.0192 2.00000 89 -22.9860 2.00000 90 -22.9855 2.00000 91 -22.9268 2.00000 92 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-.274E+02 0.365E-11 0.281E-11 0.591E-11 -.863E+02 0.786E+02 0.281E+02 0.130E+00 0.665E-02 -.573E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.47181 15.13502 10.22817 0.003096 -0.046460 -0.029449 -0.38346 6.33346 12.71046 -0.000124 -0.000725 0.021678 2.52637 2.40206 10.22817 0.003096 -0.046460 -0.029449 1.48895 10.13557 15.94319 0.013355 0.016785 0.022288 5.98595 15.31888 9.84688 0.015782 0.073409 0.030794 8.39031 7.56995 18.87264 0.036489 0.009532 -0.069905 3.70485 12.76542 12.81913 0.001351 0.020366 0.003922 -1.43802 19.06642 12.71046 -0.000124 -0.000725 0.021678 8.01897 13.96269 18.86145 -0.009506 0.053769 -0.028768 0.43440 22.86853 15.94319 0.013355 0.016785 0.022288 7.04051 2.58593 9.84688 0.015782 0.073409 0.030794 6.17437 10.22650 15.94640 0.010641 -0.027599 0.002600 7.33575 20.30290 18.87264 0.036489 0.009532 -0.069905 4.75941 0.03246 12.81913 0.001351 0.020366 0.003922 9.07352 1.22974 18.86145 -0.009506 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11.77812 -0.008533 -0.008446 0.004725 6.68384 17.11082 13.83015 0.005949 0.000056 -0.012795 0.47108 1.10062 21.17914 0.025751 -0.014602 0.002829 1.28202 8.38644 13.31533 -0.000411 0.011340 0.006001 6.36030 16.99049 12.30124 -0.001463 0.002013 0.016015 0.77686 2.54232 20.64705 0.046125 0.016978 -0.042371 2.31691 8.22515 9.12822 0.003146 -0.049767 -0.042866 3.17923 7.16645 8.34083 -0.022569 0.015730 -0.009737 0.59585 24.33600 11.57080 -0.006506 0.002061 0.035880 5.77411 14.29815 13.68055 -0.009818 -0.015888 -0.000349 0.26638 24.40773 13.09679 0.005548 0.005480 -0.007062 6.17913 12.79597 13.92343 0.038164 -0.010767 -0.042274 5.03631 19.17125 18.42068 -0.007643 -0.009569 -0.020716 -0.00030 21.53875 19.58142 -0.014069 -0.029427 0.010642 4.76509 20.73871 18.49485 0.001973 -0.005420 -0.003638 0.16902 19.93928 19.96236 0.029873 -0.017596 0.009498 5.96023 19.93245 11.26094 -0.010619 -0.004662 -0.006451 1.82959 5.49393 14.11764 -0.018252 -0.018745 -0.028920 5.95955 13.08573 20.43518 -0.070897 -0.013438 -0.001595 0.54624 14.96321 17.75321 0.044537 0.000803 -0.010412 6.68321 21.22695 11.82700 -0.013863 -0.011110 0.001026 1.05239 4.19614 13.64781 -0.014728 -0.004008 0.005201 6.39303 14.58625 20.90154 0.040811 -0.021298 0.028343 -0.24360 14.35195 16.50952 0.011651 0.009354 0.004770 1.60728 20.54020 16.51948 -0.007145 0.015898 0.001906 6.14828 4.87164 8.84356 -0.009300 0.031043 0.030382 1.43830 18.23755 19.70349 0.013956 0.006515 0.002548 4.80889 10.37449 18.31801 0.002134 0.019376 -0.017425 0.34999 20.82013 17.39214 0.011069 -0.014826 0.002667 7.57912 4.54468 8.32307 -0.017031 0.007528 0.018723 0.28430 18.06382 20.70078 0.038406 0.029540 -0.012315 6.27431 9.86223 18.44213 0.013249 0.013200 -0.006198 6.50891 23.48512 13.45922 -0.009917 -0.028453 -0.007068 0.22065 2.24478 11.24943 -0.050270 0.017338 -0.009402 -0.45638 11.72875 15.47798 -0.036230 -0.002501 -0.046957 4.96645 23.59715 13.52245 0.000422 0.001409 0.012702 1.11630 1.28738 12.17397 0.030775 0.014198 0.043916 0.74788 12.66261 15.05111 -0.058216 -0.060998 0.009083 0.02576 21.26087 11.77812 -0.008533 -0.008446 0.004725 7.73840 4.37786 13.83015 0.005949 0.000056 -0.012795 -0.58348 13.83357 21.17914 0.025751 -0.014602 0.002829 6.56937 14.59178 16.72356 -0.016292 -0.020559 0.038308 0.22746 21.11939 13.31533 -0.000411 0.011340 0.006001 7.41486 4.25754 12.30124 -0.001463 0.002013 0.016015 -0.27770 15.27527 20.64705 0.046125 0.016978 -0.042371 6.16678 13.08113 16.95795 -0.007545 0.003600 -0.010671 1.26235 20.95811 9.12822 0.003146 -0.049767 -0.042866 5.03858 17.53306 16.84783 -0.006880 -0.015388 0.002484 2.12467 19.89941 8.34083 -0.022569 0.015730 -0.009737 3.59603 18.08548 17.16840 -0.007801 -0.007034 0.010238 6.82867 1.56519 13.68055 -0.009818 -0.015888 -0.000349 7.23369 0.06302 13.92343 0.038164 -0.010767 -0.042274 6.09087 6.43829 18.42068 -0.007643 -0.009569 -0.020716 1.05426 8.80579 19.58142 -0.014069 -0.029427 0.010642 5.81965 8.00575 18.49485 0.001973 -0.005420 -0.003638 1.22358 7.20633 19.96236 0.029873 -0.017596 0.009498 1.60080 2.23026 17.75321 0.044537 0.000803 -0.010412 0.81096 1.61900 16.50952 0.011651 0.009354 0.004770 3.75433 23.10745 18.31801 0.002134 0.019376 -0.017425 5.21975 22.59518 18.44213 0.013249 0.013200 -0.006198 -1.51094 24.46170 15.47798 -0.036230 -0.002501 -0.046957 -0.30668 25.39557 15.05111 -0.058216 -0.060998 0.009083 7.62393 1.85882 16.72356 -0.016292 -0.020559 0.038308 7.22133 0.34818 16.95795 -0.007545 0.003600 -0.010671 6.09314 4.80011 16.84783 -0.006880 -0.015388 0.002484 4.65059 5.35253 17.16840 -0.007801 -0.007034 0.010238 -0.62219 7.88852 9.17784 -0.035893 0.029339 -0.019739 4.76804 9.90114 10.31178 -0.006241 0.016576 -0.000684 5.81957 6.67646 14.08445 0.007723 -0.000888 0.003465 1.93896 18.94307 11.29619 -0.022331 -0.001951 -0.008131 5.72611 2.60390 18.85027 0.006153 0.008491 0.000980 -1.67675 20.62147 9.17784 -0.035893 0.029339 -0.019739 -0.81003 17.44761 16.69686 0.008381 -0.003929 -0.028311 3.71349 22.63409 10.31178 -0.006241 0.016576 -0.000684 2.78960 15.68710 15.34842 0.003504 -0.004620 -0.005562 4.76501 19.40941 14.08445 0.007723 -0.000888 0.003465 2.99352 6.21012 11.29619 -0.022331 -0.001951 -0.008131 4.67155 15.33685 18.85027 0.006153 0.008491 0.000980 1.77124 12.72376 19.01068 0.008921 -0.007238 -0.011751 0.24453 4.71465 16.69686 0.008381 -0.003929 -0.028311 3.84416 2.95415 15.34842 0.003504 -0.004620 -0.005562 2.82580 -0.00919 19.01068 0.008921 -0.007238 -0.011751 1.63055 9.79659 10.32443 0.007095 -0.010958 -0.004077 7.74568 10.39050 11.18769 0.005840 -0.001779 0.002646 3.10608 6.00014 15.62227 0.003253 0.000275 -0.004748 4.69904 19.64092 9.65135 0.011133 0.013195 -0.000545 2.80089 3.58781 18.38694 -0.006672 0.009333 -0.011912 0.57599 22.52955 10.32443 0.007095 -0.010958 -0.004077 5.96889 16.20289 15.51150 0.007964 0.005195 -0.007395 6.69112 23.12345 11.18769 0.005840 -0.001779 0.002646 -0.15825 14.97535 14.50580 -0.010221 -0.038208 -0.030571 2.05152 18.73309 15.62227 0.003253 0.000275 -0.004748 5.75360 6.90797 9.65135 0.011133 0.013195 -0.000545 1.74633 16.32076 18.38694 -0.006672 0.009333 -0.011912 4.46873 11.89190 19.99643 0.018711 0.025231 -0.020218 7.02344 3.46993 15.51150 0.007964 0.005195 -0.007395 0.89631 2.24240 14.50580 -0.010221 -0.038208 -0.030571 3.41417 24.62486 19.99643 0.018711 0.025231 -0.020218 ----------------------------------------------------------------------------------- total drift: -0.077701 -0.013438 0.158251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4523169740 eV energy without entropy= -1371.4523169740 energy(sigma->0) = -1371.45231697 d Force = 0.1169847E-01[ 0.738E-02, 0.160E-01] d Energy = 0.1176181E-01-0.633E-04 d Force =-0.2393249E+01[-0.233E+01,-0.246E+01] d Ewald =-0.2393230E+01-0.190E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011762 1 .order -0.011698 -0.016018 -0.007379 (g-gl).g = 0.513E-01 g.g = 0.444E-01 gl.gl = 0.591E-01 g(Force) = 0.444E-01 g(Stress)= 0.000E+00 ortho = 0.121E-03 gamma = 0.86744 trial = 0.36005 opt step = 0.66757 (harmonic = 0.66757) maximal distance =0.01458737 next E = -1371.455405 (d E = -0.01485) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.6940691E-02 (-0.4820385E+00) number of electron 1119.9999972 magnetization augmentation part 70.0933307 magnetization free energy = -0.135051100665E+04 energy without entropy= -0.135051100665E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1030419E-01 (-0.1131252E-01) number of electron 1119.9999972 magnetization augmentation part 70.0937131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9000 0.9000 free energy = -0.135052131084E+04 energy without entropy= -0.135052131084E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.5439254E-03 (-0.2212416E-03) number of electron 1119.9999972 magnetization augmentation part 70.0929527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 1.0559 1.7752 free energy = -0.135052076692E+04 energy without entropy= -0.135052076692E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1458035E-03 (-0.1932090E-03) number of electron 1119.9999972 magnetization augmentation part 70.0925437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3143 2.0454 0.9487 0.9487 free energy = -0.135052062111E+04 energy without entropy= -0.135052062111E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1083658E-04 (-0.3344176E-04) number of electron 1119.9999972 magnetization augmentation part 70.0925437 magnetization free energy = -0.135052063195E+04 energy without entropy= -0.135052063195E+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 -43.4705 2 -42.7964 3 -43.4705 4 -42.8063 5 -42.9933 6 -42.9721 7 -42.7797 8 -42.7964 9 -42.6010 10 -42.8063 11 -42.9933 12 -43.0221 13 -42.9721 14 -42.7797 15 -42.6010 16 -43.0221 17 -98.1141 18 -98.8922 19 -98.8136 20 -98.0944 21 -98.1141 22 -98.6788 23 -98.8853 24 -98.8922 25 -98.8136 26 -98.0944 27 -98.9112 28 -98.6788 29 -98.8853 30 -98.6055 31 -98.9112 32 -98.6055 33 -77.7453 34 -77.9241 35 -77.9258 36 -77.2556 37 -78.8938 38 -77.7453 39 -78.2179 40 -78.5682 41 -78.3835 42 -78.5316 43 -77.6083 44 -78.4086 45 -78.4996 46 -77.4113 47 -78.5343 48 -78.0894 49 -77.9549 50 -77.9241 51 -78.3942 52 -78.4520 53 -77.9258 54 -78.3695 55 -78.6558 56 -78.4477 57 -78.4137 58 -77.7834 59 -77.2556 60 -78.0225 61 -78.2021 62 -78.7805 63 -78.6994 64 -78.8708 65 -78.6913 66 -78.6304 67 -78.5102 68 -77.9323 69 -78.8938 70 -78.9414 71 -79.4190 72 -78.6687 73 -78.7427 74 -78.8405 75 -78.1220 76 -78.2179 77 -78.5682 78 -78.1780 79 -78.3835 80 -78.5316 81 -77.6083 82 -78.5062 83 -78.4086 84 -78.4996 85 -77.4113 86 -78.4444 87 -78.5343 88 -78.0894 89 -77.9549 90 -78.5412 91 -78.3942 92 -78.4520 93 -78.2082 94 -78.3695 95 -78.6558 96 -78.3508 97 -78.4477 98 -78.4137 99 -77.7834 100 -78.4047 101 -78.0225 102 -78.2021 103 -77.9554 104 -78.7805 105 -78.9051 106 -78.4794 107 -78.5762 108 -78.6994 109 -78.8708 110 -78.6913 111 -78.6799 112 -78.6304 113 -78.5102 114 -77.9323 115 -78.8382 116 -78.9414 117 -79.4190 118 -79.1995 119 -78.6687 120 -78.7427 121 -78.8405 122 -78.6513 123 -78.1220 124 -78.6388 125 -78.1780 126 -78.5062 127 -78.4444 128 -78.5412 129 -78.2082 130 -78.3508 131 -78.4047 132 -77.9554 133 -78.9051 134 -78.4794 135 -78.5762 136 -78.6799 137 -78.8382 138 -79.1995 139 -78.6513 140 -78.6388 141 -42.6446 142 -42.2241 143 -41.9651 144 -42.4636 145 -41.9969 146 -42.1493 147 -41.4690 148 -41.7207 149 -42.2818 150 -42.5672 151 -41.9149 152 -41.9979 153 -41.6500 154 -42.3964 155 -41.8602 156 -41.1554 157 -42.6446 158 -42.3448 159 -42.6681 160 -42.2241 161 -42.2486 162 -42.8830 163 -41.7266 164 -42.1464 165 -42.8150 166 -42.1989 167 -42.1992 168 -41.6987 169 -41.6349 170 -42.1756 171 -41.9651 172 -42.6863 173 -42.4636 174 -42.4095 175 -41.4836 176 -42.6892 177 -42.1714 178 -40.8848 179 -41.9969 180 -42.1493 181 -41.4690 182 -41.7609 183 -41.7207 184 -42.2818 185 -42.5672 186 -42.1957 187 -41.9149 188 -41.9979 189 -41.6500 190 -42.0179 191 -42.3964 192 -41.8602 193 -41.1554 194 -42.2611 195 -42.3448 196 -42.6681 197 -42.6233 198 -42.2486 199 -42.8830 200 -42.7713 201 -41.7266 202 -42.1464 203 -42.8150 204 -42.1739 205 -42.1989 206 -42.1992 207 -41.6987 208 -41.9530 209 -41.6349 210 -42.2068 211 -42.1756 212 -42.1937 213 -42.6863 214 -42.4095 215 -41.4836 216 -42.6892 217 -42.1714 218 -40.8848 219 -41.7609 220 -42.1957 221 -42.0179 222 -42.2611 223 -42.6233 224 -42.7713 225 -42.1739 226 -41.9530 227 -42.2068 228 -42.1937 229 -39.3880 230 -38.6538 231 -38.8584 232 -38.7534 233 -38.7784 234 -39.3880 235 -39.0576 236 -38.6538 237 -38.7871 238 -38.8584 239 -38.7534 240 -38.7784 241 -38.8037 242 -39.0576 243 -38.7871 244 -38.8037 245 -96.6572 246 -96.4551 247 -97.1222 248 -96.8081 249 -96.6685 250 -96.6572 251 -97.3782 252 -96.4551 253 -97.0720 254 -97.1222 255 -96.8081 256 -96.6685 257 -96.1194 258 -97.3782 259 -97.0720 260 -96.1194 E-fermi : -3.4188 XC(G=0): -4.2008 alpha+bet : -3.4415 Fermi energy: -3.4188218236 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0901 2.00000 2 -32.0901 2.00000 3 -31.7762 2.00000 4 -31.7762 2.00000 5 -31.5874 2.00000 6 -31.5874 2.00000 7 -31.5336 2.00000 8 -31.5336 2.00000 9 -31.5227 2.00000 10 -31.5227 2.00000 11 -31.5069 2.00000 12 -31.5069 2.00000 13 -31.4780 2.00000 14 -31.4780 2.00000 15 -31.3755 2.00000 16 -31.3755 2.00000 17 -27.3388 2.00000 18 -27.3388 2.00000 19 -27.3238 2.00000 20 -27.3238 2.00000 21 -27.2648 2.00000 22 -27.2648 2.00000 23 -27.1793 2.00000 24 -27.1793 2.00000 25 -27.0693 2.00000 26 -27.0693 2.00000 27 -26.9948 2.00000 28 -26.9948 2.00000 29 -26.4667 2.00000 30 -26.4667 2.00000 31 -26.4641 2.00000 32 -26.4641 2.00000 33 -24.0609 2.00000 34 -24.0609 2.00000 35 -23.8635 2.00000 36 -23.8635 2.00000 37 -23.7845 2.00000 38 -23.7845 2.00000 39 -23.6369 2.00000 40 -23.6355 2.00000 41 -23.5698 2.00000 42 -23.5685 2.00000 43 -23.5611 2.00000 44 -23.5594 2.00000 45 -23.5292 2.00000 46 -23.5267 2.00000 47 -23.4548 2.00000 48 -23.4540 2.00000 49 -23.4456 2.00000 50 -23.4455 2.00000 51 -23.4184 2.00000 52 -23.4169 2.00000 53 -23.4045 2.00000 54 -23.4003 2.00000 55 -23.3973 2.00000 56 -23.3972 2.00000 57 -23.3829 2.00000 58 -23.3805 2.00000 59 -23.3322 2.00000 60 -23.3315 2.00000 61 -23.2853 2.00000 62 -23.2853 2.00000 63 -23.2811 2.00000 64 -23.2811 2.00000 65 -23.2363 2.00000 66 -23.2340 2.00000 67 -23.2320 2.00000 68 -23.2298 2.00000 69 -23.2045 2.00000 70 -23.2042 2.00000 71 -23.1229 2.00000 72 -23.1218 2.00000 73 -23.1164 2.00000 74 -23.1159 2.00000 75 -23.0978 2.00000 76 -23.0971 2.00000 77 -23.0827 2.00000 78 -23.0825 2.00000 79 -23.0649 2.00000 80 -23.0648 2.00000 81 -23.0413 2.00000 82 -23.0409 2.00000 83 -23.0373 2.00000 84 -23.0372 2.00000 85 -23.0264 2.00000 86 -23.0262 2.00000 87 -23.0216 2.00000 88 -23.0215 2.00000 89 -22.9856 2.00000 90 -22.9851 2.00000 91 -22.9365 2.00000 92 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0.086871 1.08014 8.52832 11.77695 -0.008123 -0.007746 0.011391 6.68366 17.11068 13.83068 0.012512 0.016287 -0.041934 0.46889 1.10035 21.17706 0.038306 0.000708 -0.015016 1.28129 8.38709 13.31456 0.006602 0.022201 0.017195 6.35995 16.99037 12.30108 0.013318 0.016700 0.028354 0.78008 2.54158 20.64505 0.043565 0.013291 -0.036069 2.31376 8.22643 9.12978 0.004249 -0.054271 -0.043962 3.17002 7.16584 8.33656 -0.051244 0.021373 0.006225 0.59494 24.33627 11.57147 -0.014417 -0.003547 0.056260 5.77296 14.29835 13.67856 -0.009397 0.007697 0.005081 0.26549 24.40870 13.09989 -0.000835 -0.011149 -0.009485 6.18217 12.79773 13.92056 0.020220 -0.003727 -0.061623 5.03569 19.17218 18.41968 -0.005961 0.009276 -0.009267 -0.00104 21.53775 19.58294 -0.026498 -0.037805 0.008652 4.76526 20.74009 18.49546 -0.020256 0.019265 -0.016581 0.16958 19.93907 19.96285 0.022050 -0.023675 0.004986 5.95984 19.93170 11.25935 -0.006887 -0.005712 -0.003853 1.83094 5.49616 14.11719 -0.029814 -0.031481 -0.039432 5.96369 13.09245 20.43719 -0.134346 -0.075902 -0.004875 0.54790 14.96276 17.75304 0.052947 0.014767 -0.016376 6.68296 21.22598 11.82563 -0.013258 -0.009929 0.002550 1.05378 4.19730 13.64764 -0.014091 -0.012093 0.008812 6.39599 14.59191 20.89682 0.018409 0.040049 0.063402 -0.24269 14.35166 16.50815 0.019288 0.014196 0.016091 1.60843 20.53993 16.52090 -0.007963 0.023553 0.004793 6.15017 4.87216 8.84233 -0.018815 0.034810 0.034349 1.43844 18.23586 19.70529 0.010345 0.008153 0.004422 4.80997 10.37764 18.31464 0.005334 0.010274 -0.019309 0.35101 20.81919 17.39246 -0.002135 -0.018071 0.013088 7.57964 4.54336 8.32252 0.002988 0.010759 0.014762 0.28182 18.06454 20.70079 0.046705 0.029868 -0.015330 6.27432 9.86422 18.44158 0.026282 0.010914 0.001780 6.50415 23.48432 13.45235 -0.016620 -0.022560 0.005485 0.21944 2.24506 11.24669 -0.077255 0.042556 -0.007553 -0.46133 11.71919 15.48031 -0.012300 0.003511 -0.055621 4.96313 23.59878 13.52373 -0.022231 0.000739 0.004696 1.11270 1.29154 12.17584 0.035843 -0.001518 0.086871 0.73580 12.66464 15.05345 -0.068367 -0.099525 0.010816 0.02559 21.26128 11.77695 -0.008123 -0.007746 0.011391 7.73822 4.37773 13.83068 0.012512 0.016287 -0.041934 -0.58566 13.83331 21.17706 0.038306 0.000708 -0.015016 6.57042 14.59218 16.72376 -0.022232 -0.016466 0.025759 0.22673 21.12005 13.31456 0.006602 0.022201 0.017195 7.41451 4.25741 12.30108 0.013318 0.016700 0.028354 -0.27448 15.27454 20.64505 0.043565 0.013291 -0.036069 6.16706 13.07997 16.95768 0.009901 0.040065 -0.000070 1.25920 20.95938 9.12978 0.004249 -0.054271 -0.043962 5.03862 17.53394 16.85083 0.006065 -0.024577 -0.018242 2.11547 19.89879 8.33656 -0.051244 0.021373 0.006225 3.59565 18.08514 17.17092 0.001674 -0.010157 0.012960 6.82752 1.56539 13.67856 -0.009397 0.007697 0.005081 7.23673 0.06478 13.92056 0.020220 -0.003727 -0.061623 6.09025 6.43923 18.41968 -0.005961 0.009276 -0.009267 1.05352 8.80479 19.58294 -0.026498 -0.037805 0.008652 5.81982 8.00714 18.49546 -0.020256 0.019265 -0.016581 1.22414 7.20612 19.96285 0.022050 -0.023675 0.004986 1.60246 2.22980 17.75304 0.052947 0.014767 -0.016376 0.81187 1.61871 16.50815 0.019288 0.014196 0.016091 3.75542 23.11059 18.31464 0.005334 0.010274 -0.019309 5.21976 22.59718 18.44158 0.026282 0.010914 0.001780 -1.51589 24.45215 15.48031 -0.012300 0.003511 -0.055621 -0.31876 25.39759 15.05345 -0.068367 -0.099525 0.010816 7.62498 1.85923 16.72376 -0.022232 -0.016466 0.025759 7.22162 0.34702 16.95768 0.009901 0.040065 -0.000070 6.09317 4.80098 16.85083 0.006065 -0.024577 -0.018242 4.65021 5.35218 17.17092 0.001674 -0.010157 0.012960 -0.62033 7.88812 9.17660 -0.036381 0.027535 -0.020556 4.76950 9.90160 10.31138 -0.005935 0.017716 -0.003994 5.82049 6.67632 14.08389 0.007800 -0.002369 0.005243 1.93866 18.94304 11.29545 -0.019981 -0.001719 -0.007281 5.72550 2.60213 18.84990 0.003966 0.004319 0.001840 -1.67489 20.62107 9.17660 -0.036381 0.027535 -0.020556 -0.80834 17.44755 16.69690 0.009656 -0.001517 -0.027526 3.71494 22.63455 10.31138 -0.005935 0.017716 -0.003994 2.79059 15.68644 15.34851 0.004734 -0.004401 -0.005056 4.76593 19.40928 14.08389 0.007800 -0.002369 0.005243 2.99322 6.21008 11.29545 -0.019981 -0.001719 -0.007281 4.67095 15.33508 18.84990 0.003966 0.004319 0.001840 1.77172 12.72404 19.01035 0.011154 -0.010926 -0.010248 0.24622 4.71460 16.69690 0.009656 -0.001517 -0.027526 3.84515 2.95349 15.34851 0.004734 -0.004401 -0.005056 2.82628 -0.00891 19.01035 0.011154 -0.010926 -0.010248 1.63154 9.79871 10.32477 0.006774 -0.015133 -0.005148 7.74758 10.38987 11.18907 0.004573 -0.001667 0.002442 3.10762 6.00019 15.62277 0.001195 -0.000607 -0.007224 4.69898 19.64015 9.65010 0.010163 0.014888 0.000831 2.80104 3.58791 18.38735 -0.005940 0.009762 -0.011339 0.57698 22.53167 10.32477 0.006774 -0.015133 -0.005148 5.96987 16.20586 15.51231 0.007897 0.002700 -0.008581 6.69302 23.12282 11.18907 0.004573 -0.001667 0.002442 -0.15714 14.97486 14.50428 -0.011572 -0.039647 -0.028831 2.05306 18.73315 15.62277 0.001195 -0.000607 -0.007224 5.75354 6.90719 9.65010 0.010163 0.014888 0.000831 1.74648 16.32086 18.38735 -0.005940 0.009762 -0.011339 4.47248 11.89848 19.99366 0.010123 0.020027 -0.023939 7.02443 3.47291 15.51231 0.007897 0.002700 -0.008581 0.89742 2.24191 14.50428 -0.011572 -0.039647 -0.028831 3.41792 24.63144 19.99366 0.010123 0.020027 -0.023939 ----------------------------------------------------------------------------------- total drift: -0.035275 0.018933 0.176900 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4553941412 eV energy without entropy= -1371.4553941412 energy(sigma->0) = -1371.45539414 d Force = 0.3158865E-02[ 0.155E-04, 0.630E-02] d Energy = 0.3077167E-02 0.817E-04 d Force =-0.1942468E+01[-0.190E+01,-0.199E+01] d Ewald =-0.1942450E+01-0.175E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5761854E-02 (-0.8885018E+00) number of electron 1119.9999969 magnetization augmentation part 70.0893172 magnetization free energy = -0.135051485926E+04 energy without entropy= -0.135051485926E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1886863E-01 (-0.2104056E-01) number of electron 1119.9999969 magnetization augmentation part 70.0927114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8960 0.8960 free energy = -0.135053372789E+04 energy without entropy= -0.135053372789E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1085604E-02 (-0.4257267E-03) number of electron 1119.9999969 magnetization augmentation part 70.0896757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 1.0786 1.7030 free energy = -0.135053264229E+04 energy without entropy= -0.135053264229E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3247778E-03 (-0.3774553E-03) number of electron 1119.9999969 magnetization augmentation part 70.0871005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 2.0240 0.9667 0.9667 free energy = -0.135053231751E+04 energy without entropy= -0.135053231751E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.3503272E-05 (-0.6419053E-04) number of electron 1119.9999969 magnetization augmentation part 70.0871005 magnetization free energy = -0.135053232101E+04 energy without entropy= -0.135053232101E+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 -43.4586 2 -42.7965 3 -43.4586 4 -42.8103 5 -42.9888 6 -42.9604 7 -42.7841 8 -42.7965 9 -42.5984 10 -42.8103 11 -42.9888 12 -43.0217 13 -42.9604 14 -42.7841 15 -42.5984 16 -43.0217 17 -98.1137 18 -98.8967 19 -98.8163 20 -98.1013 21 -98.1137 22 -98.6839 23 -98.8894 24 -98.8967 25 -98.8163 26 -98.1013 27 -98.9080 28 -98.6839 29 -98.8894 30 -98.6089 31 -98.9080 32 -98.6089 33 -77.7306 34 -77.9243 35 -77.9328 36 -77.2658 37 -78.8925 38 -77.7306 39 -78.2291 40 -78.5569 41 -78.3803 42 -78.5334 43 -77.6226 44 -78.4151 45 -78.4829 46 -77.4271 47 -78.5472 48 -78.1095 49 -77.9347 50 -77.9243 51 -78.4049 52 -78.4705 53 -77.9328 54 -78.3731 55 -78.6448 56 -78.4476 57 -78.4089 58 -77.7894 59 -77.2658 60 -78.0094 61 -78.2154 62 -78.7721 63 -78.6960 64 -78.8755 65 -78.6771 66 -78.6284 67 -78.5101 68 -77.9377 69 -78.8925 70 -78.9328 71 -79.4111 72 -78.6675 73 -78.7419 74 -78.8393 75 -78.1358 76 -78.2291 77 -78.5569 78 -78.1827 79 -78.3803 80 -78.5334 81 -77.6226 82 -78.4974 83 -78.4151 84 -78.4829 85 -77.4271 86 -78.4405 87 -78.5472 88 -78.1095 89 -77.9347 90 -78.5501 91 -78.4049 92 -78.4705 93 -78.2155 94 -78.3731 95 -78.6448 96 -78.3474 97 -78.4476 98 -78.4089 99 -77.7894 100 -78.3933 101 -78.0094 102 -78.2154 103 -77.9577 104 -78.7721 105 -78.9132 106 -78.4703 107 -78.5664 108 -78.6960 109 -78.8755 110 -78.6771 111 -78.6797 112 -78.6284 113 -78.5101 114 -77.9377 115 -78.8388 116 -78.9328 117 -79.4111 118 -79.1906 119 -78.6675 120 -78.7419 121 -78.8393 122 -78.6481 123 -78.1358 124 -78.6387 125 -78.1827 126 -78.4974 127 -78.4405 128 -78.5501 129 -78.2155 130 -78.3474 131 -78.3933 132 -77.9577 133 -78.9132 134 -78.4703 135 -78.5664 136 -78.6797 137 -78.8388 138 -79.1906 139 -78.6481 140 -78.6387 141 -42.6536 142 -42.2263 143 -41.9580 144 -42.4559 145 -41.9939 146 -42.1675 147 -41.4374 148 -41.7213 149 -42.2788 150 -42.5600 151 -41.9191 152 -41.9759 153 -41.6542 154 -42.3930 155 -41.8676 156 -41.1756 157 -42.6536 158 -42.3298 159 -42.6487 160 -42.2263 161 -42.2431 162 -42.8737 163 -41.7260 164 -42.1488 165 -42.8151 166 -42.1890 167 -42.2052 168 -41.7041 169 -41.6594 170 -42.1930 171 -41.9580 172 -42.7066 173 -42.4559 174 -42.4153 175 -41.4726 176 -42.6871 177 -42.1683 178 -40.8684 179 -41.9939 180 -42.1675 181 -41.4374 182 -41.7478 183 -41.7213 184 -42.2788 185 -42.5600 186 -42.2030 187 -41.9191 188 -41.9759 189 -41.6542 190 -42.0199 191 -42.3930 192 -41.8676 193 -41.1756 194 -42.2592 195 -42.3298 196 -42.6487 197 -42.6012 198 -42.2431 199 -42.8737 200 -42.7936 201 -41.7260 202 -42.1488 203 -42.8151 204 -42.1784 205 -42.1890 206 -42.2052 207 -41.7041 208 -41.9398 209 -41.6594 210 -42.2007 211 -42.1930 212 -42.1906 213 -42.7066 214 -42.4153 215 -41.4726 216 -42.6871 217 -42.1683 218 -40.8684 219 -41.7478 220 -42.2030 221 -42.0199 222 -42.2592 223 -42.6012 224 -42.7936 225 -42.1784 226 -41.9398 227 -42.2007 228 -42.1906 229 -39.3905 230 -38.6578 231 -38.8587 232 -38.7506 233 -38.7772 234 -39.3905 235 -39.0606 236 -38.6578 237 -38.7921 238 -38.8587 239 -38.7506 240 -38.7772 241 -38.8002 242 -39.0606 243 -38.7921 244 -38.8002 245 -96.6554 246 -96.4581 247 -97.1190 248 -96.8079 249 -96.6761 250 -96.6554 251 -97.3786 252 -96.4581 253 -97.0777 254 -97.1190 255 -96.8079 256 -96.6761 257 -96.1206 258 -97.3786 259 -97.0777 260 -96.1206 E-fermi : -3.4156 XC(G=0): -4.1977 alpha+bet : -3.4415 Fermi energy: -3.4155949147 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0925 2.00000 2 -32.0925 2.00000 3 -31.7791 2.00000 4 -31.7791 2.00000 5 -31.5877 2.00000 6 -31.5877 2.00000 7 -31.5308 2.00000 8 -31.5308 2.00000 9 -31.5270 2.00000 10 -31.5270 2.00000 11 -31.5060 2.00000 12 -31.5060 2.00000 13 -31.4753 2.00000 14 -31.4753 2.00000 15 -31.3793 2.00000 16 -31.3793 2.00000 17 -27.3368 2.00000 18 -27.3368 2.00000 19 -27.3195 2.00000 20 -27.3195 2.00000 21 -27.2641 2.00000 22 -27.2641 2.00000 23 -27.1709 2.00000 24 -27.1709 2.00000 25 -27.0623 2.00000 26 -27.0623 2.00000 27 -26.9893 2.00000 28 -26.9893 2.00000 29 -26.4747 2.00000 30 -26.4747 2.00000 31 -26.4579 2.00000 32 -26.4578 2.00000 33 -24.0502 2.00000 34 -24.0502 2.00000 35 -23.8612 2.00000 36 -23.8612 2.00000 37 -23.7871 2.00000 38 -23.7870 2.00000 39 -23.6360 2.00000 40 -23.6348 2.00000 41 -23.5680 2.00000 42 -23.5667 2.00000 43 -23.5621 2.00000 44 -23.5605 2.00000 45 -23.5320 2.00000 46 -23.5296 2.00000 47 -23.4578 2.00000 48 -23.4570 2.00000 49 -23.4479 2.00000 50 -23.4479 2.00000 51 -23.4164 2.00000 52 -23.4151 2.00000 53 -23.4015 2.00000 54 -23.3971 2.00000 55 -23.3927 2.00000 56 -23.3919 2.00000 57 -23.3770 2.00000 58 -23.3754 2.00000 59 -23.3296 2.00000 60 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-0.021010 0.016982 2.49339 5.50091 19.70766 0.006349 0.008435 0.003930 1.40683 8.08469 17.39311 0.002862 -0.008855 0.015502 6.52579 17.27484 8.32209 0.007522 0.002243 0.007848 1.33410 5.33308 20.70051 0.016880 -0.007302 -0.002052 8.73339 0.33488 10.52556 0.013376 -0.012672 0.028653 7.55232 10.74991 13.44368 -0.003207 -0.022861 -0.000219 -0.83813 14.97919 11.24304 -0.042808 0.027716 -0.004183 7.17187 0.23731 10.77082 -0.035974 -0.056130 -0.002603 6.01304 10.86793 13.52546 -0.025547 0.003207 0.003217 0.05423 14.02977 12.17987 0.031756 0.006050 0.078257 1.07976 8.52870 11.77566 -0.007861 -0.007667 0.014662 6.68368 17.11082 13.83057 0.010744 0.010133 -0.030605 0.46684 1.10003 21.17412 0.027565 0.000878 0.003705 1.28049 8.38835 13.31392 -0.001920 0.006950 -0.008723 6.35975 16.99053 12.30142 0.001686 -0.000449 0.007415 0.78502 2.54090 20.64181 0.040354 -0.011639 -0.023801 2.30981 8.22702 9.13093 0.005919 -0.000386 -0.023018 3.15729 7.16546 8.33123 -0.041594 0.019688 0.001706 0.59351 24.33656 11.57340 -0.020441 -0.008277 0.067906 5.77132 14.29874 13.67612 0.000277 0.051241 0.020287 0.26433 24.40973 13.10367 -0.000038 -0.015237 -0.020019 6.18645 12.79990 13.91573 0.021985 -0.011485 -0.056768 5.03479 19.17355 18.41822 -0.010136 0.016685 -0.001967 -0.00249 21.53575 19.58506 -0.019636 -0.005978 0.001060 4.76508 20.74223 18.49592 -0.033730 0.027333 -0.023173 0.17073 19.93835 19.96356 -0.012747 -0.011501 -0.009583 5.95920 19.93064 11.25724 -0.007777 -0.007358 -0.006740 1.83209 5.49841 14.11588 0.001231 -0.018998 -0.003664 5.96641 13.09959 20.43967 -0.070403 -0.036511 -0.014659 0.55104 14.96246 17.75251 0.024633 -0.015205 -0.034793 6.68239 21.22455 11.82393 -0.012465 -0.002426 0.002603 1.05529 4.19856 13.64758 -0.005888 0.021165 0.002048 6.40012 14.59991 20.89200 0.010813 0.089603 0.087411 -0.24116 14.35156 16.50672 0.017659 0.018677 0.002196 1.60976 20.54004 16.52282 0.005862 0.010519 -0.007035 6.15222 4.87349 8.84140 0.009412 -0.021010 0.016982 1.43883 18.23387 19.70766 0.006349 0.008435 0.003930 4.81146 10.38185 18.30997 0.004436 0.002900 -0.018338 0.35227 20.81765 17.39311 0.002862 -0.008855 0.015502 7.58035 4.54188 8.32209 0.007522 0.002243 0.007848 0.27954 18.06604 20.70051 0.016880 -0.007302 -0.002052 6.27484 9.86698 18.44092 0.010577 0.003909 -0.005539 6.49776 23.48287 13.44368 -0.003207 -0.022861 -0.000219 0.21643 2.24623 11.24304 -0.042808 0.027716 -0.004183 -0.46789 11.70706 15.48223 0.006466 0.014944 -0.057766 4.95848 23.60088 13.52546 -0.025547 0.003207 0.003217 1.10879 1.29682 12.17987 0.031756 0.006050 0.078257 0.71907 12.66533 15.05663 -0.037554 0.002453 0.010749 0.02521 21.26165 11.77566 -0.007861 -0.007667 0.014662 7.73824 4.37787 13.83057 0.010744 0.010133 -0.030605 -0.58772 13.83298 21.17412 0.027565 0.000878 0.003705 6.57133 14.59239 16.72450 -0.026050 -0.011969 0.015283 0.22593 21.12131 13.31392 -0.001920 0.006950 -0.008723 7.41431 4.25757 12.30142 0.001686 -0.000449 0.007415 -0.26954 15.27385 20.64181 0.040354 -0.011639 -0.023801 6.16762 13.07926 16.95732 0.016827 0.056814 0.004359 1.25525 20.95997 9.13093 0.005919 -0.000386 -0.023018 5.03878 17.53459 16.85430 -0.004525 -0.017331 -0.003748 2.10273 19.89841 8.33123 -0.041594 0.019688 0.001706 3.59520 18.08450 17.17439 0.009704 -0.010842 0.016761 6.82587 1.56579 13.67612 0.000277 0.051241 0.020287 7.24101 0.06695 13.91573 0.021985 -0.011485 -0.056768 6.08934 6.44059 18.41822 -0.010136 0.016685 -0.001967 1.05207 8.80279 19.58506 -0.019636 -0.005978 0.001060 5.81964 8.00928 18.49592 -0.033730 0.027333 -0.023173 1.22528 7.20540 19.96356 -0.012747 -0.011501 -0.009583 1.60559 2.22950 17.75251 0.024633 -0.015205 -0.034793 0.81340 1.61860 16.50672 0.017659 0.018677 0.002196 3.75690 23.11481 18.30997 0.004436 0.002900 -0.018338 5.22028 22.59993 18.44092 0.010577 0.003909 -0.005539 -1.52245 24.44001 15.48223 0.006466 0.014944 -0.057766 -0.33549 25.39828 15.05663 -0.037554 0.002453 0.010749 7.62589 1.85943 16.72450 -0.026050 -0.011969 0.015283 7.22218 0.34630 16.95732 0.016827 0.056814 0.004359 6.09333 4.80164 16.85430 -0.004525 -0.017331 -0.003748 4.64975 5.35155 17.17439 0.009704 -0.010842 0.016761 -0.61865 7.88813 9.17463 -0.036728 0.029909 -0.017225 4.77124 9.90252 10.31080 -0.007401 0.013522 0.001515 5.82181 6.67611 14.08328 0.005794 -0.002434 0.004627 1.93789 18.94296 11.29437 -0.015718 -0.004638 -0.005605 5.72481 2.59995 18.84946 0.006683 0.003766 0.001352 -1.67321 20.62109 9.17463 -0.036728 0.029909 -0.017225 -0.80599 17.44746 16.69642 0.005912 0.000134 -0.023760 3.71668 22.63548 10.31080 -0.007401 0.013522 0.001515 2.79194 15.68551 15.34853 0.002723 -0.002634 -0.002826 4.76725 19.40906 14.08328 0.005794 -0.002434 0.004627 2.99245 6.21001 11.29437 -0.015718 -0.004638 -0.005605 4.67025 15.33290 18.84946 0.006683 0.003766 0.001352 1.77253 12.72419 19.00974 0.010707 -0.012214 -0.009804 0.24857 4.71450 16.69642 0.005912 0.000134 -0.023760 3.84650 2.95256 15.34853 0.002723 -0.002634 -0.002826 2.82709 -0.00876 19.00974 0.010707 -0.012214 -0.009804 1.63293 9.80113 10.32511 0.004884 -0.015267 -0.006092 7.75009 10.38903 11.19088 0.002545 -0.000221 0.000892 3.10962 6.00025 15.62327 0.002614 -0.002298 -0.006203 4.69908 19.63945 9.64853 0.010309 0.013738 -0.002125 2.80113 3.58822 18.38767 -0.007986 0.005507 -0.011962 0.57837 22.53408 10.32511 0.004884 -0.015267 -0.006092 5.97128 16.20972 15.51318 0.003493 -0.000950 -0.004460 6.69553 23.12198 11.19088 0.002545 -0.000221 0.000892 -0.15594 14.97347 14.50178 -0.012086 -0.035244 -0.027979 2.05506 18.73321 15.62327 0.002614 -0.002298 -0.006203 5.75364 6.90649 9.64853 0.010309 0.013738 -0.002125 1.74657 16.32118 18.38767 -0.007986 0.005507 -0.011962 4.47747 11.90727 19.98966 0.010947 0.022652 -0.020851 7.02584 3.47676 15.51318 0.003493 -0.000950 -0.004460 0.89862 2.24052 14.50178 -0.012086 -0.035244 -0.027979 3.42292 24.64022 19.98966 0.010947 0.022652 -0.020851 ----------------------------------------------------------------------------------- total drift: 0.013848 -0.069541 0.279448 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4680723671 eV energy without entropy= -1371.4680723671 energy(sigma->0) = -1371.46807237 d Force = 0.1307772E-01[ 0.748E-02, 0.187E-01] d Energy = 0.1267823E-01 0.399E-03 d Force = 0.1476505E+02[ 0.149E+02, 0.147E+02] d Ewald = 0.1476502E+02 0.276E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012678 1 .order -0.013078 -0.018673 -0.007482 (g-gl).g = 0.441E-01 g.g = 0.472E-01 gl.gl = 0.444E-01 g(Force) = 0.472E-01 g(Stress)= 0.000E+00 ortho = 0.505E-04 gamma = 0.99375 trial = 0.39518 opt step = 0.65940 (harmonic = 0.65940) maximal distance =0.01465943 next E = -1371.470973 (d E = -0.01558) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.6275427E-02 (-0.3969727E+00) number of electron 1119.9999968 magnetization augmentation part 70.0852213 magnetization free energy = -0.135052604208E+04 energy without entropy= -0.135052604208E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.8472791E-02 (-0.9438097E-02) number of electron 1119.9999968 magnetization augmentation part 70.0875848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9066 0.9066 free energy = -0.135053451488E+04 energy without entropy= -0.135053451488E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4757804E-03 (-0.1877374E-03) number of electron 1119.9999968 magnetization augmentation part 70.0857623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 1.0693 1.7358 free energy = -0.135053403909E+04 energy without entropy= -0.135053403909E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1175500E-03 (-0.1694574E-03) number of electron 1119.9999968 magnetization augmentation part 70.0840620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 2.0324 0.9677 0.9677 free energy = -0.135053392154E+04 energy without entropy= -0.135053392154E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.9706171E-05 (-0.2791355E-04) number of electron 1119.9999968 magnetization augmentation part 70.0840620 magnetization free energy = -0.135053393125E+04 energy without entropy= -0.135053393125E+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 -43.4475 2 -42.7957 3 -43.4475 4 -42.8133 5 -42.9839 6 -42.9514 7 -42.7872 8 -42.7957 9 -42.5959 10 -42.8133 11 -42.9839 12 -43.0218 13 -42.9514 14 -42.7872 15 -42.5959 16 -43.0218 17 -98.1123 18 -98.8994 19 -98.8161 20 -98.1051 21 -98.1123 22 -98.6865 23 -98.8905 24 -98.8994 25 -98.8161 26 -98.1051 27 -98.9050 28 -98.6865 29 -98.8905 30 -98.6118 31 -98.9050 32 -98.6118 33 -77.7190 34 -77.9238 35 -77.9367 36 -77.2713 37 -78.8903 38 -77.7190 39 -78.2364 40 -78.5480 41 -78.3778 42 -78.5336 43 -77.6319 44 -78.4187 45 -78.4712 46 -77.4372 47 -78.5560 48 -78.1210 49 -77.9207 50 -77.9238 51 -78.4117 52 -78.4821 53 -77.9367 54 -78.3750 55 -78.6366 56 -78.4471 57 -78.4044 58 -77.7937 59 -77.2713 60 -78.0007 61 -78.2228 62 -78.7659 63 -78.6927 64 -78.8779 65 -78.6690 66 -78.6271 67 -78.5092 68 -77.9416 69 -78.8903 70 -78.9263 71 -79.4038 72 -78.6661 73 -78.7406 74 -78.8381 75 -78.1459 76 -78.2364 77 -78.5480 78 -78.1862 79 -78.3778 80 -78.5336 81 -77.6319 82 -78.4908 83 -78.4187 84 -78.4712 85 -77.4372 86 -78.4377 87 -78.5560 88 -78.1210 89 -77.9207 90 -78.5558 91 -78.4117 92 -78.4821 93 -78.2206 94 -78.3750 95 -78.6366 96 -78.3461 97 -78.4471 98 -78.4044 99 -77.7937 100 -78.3850 101 -78.0007 102 -78.2228 103 -77.9595 104 -78.7659 105 -78.9185 106 -78.4636 107 -78.5598 108 -78.6927 109 -78.8779 110 -78.6690 111 -78.6790 112 -78.6271 113 -78.5092 114 -77.9416 115 -78.8388 116 -78.9263 117 -79.4038 118 -79.1834 119 -78.6661 120 -78.7406 121 -78.8381 122 -78.6460 123 -78.1459 124 -78.6390 125 -78.1862 126 -78.4908 127 -78.4377 128 -78.5558 129 -78.2206 130 -78.3461 131 -78.3850 132 -77.9595 133 -78.9185 134 -78.4636 135 -78.5598 136 -78.6790 137 -78.8388 138 -79.1834 139 -78.6460 140 -78.6390 141 -42.6566 142 -42.2259 143 -41.9526 144 -42.4502 145 -41.9913 146 -42.1794 147 -41.4152 148 -41.7209 149 -42.2758 150 -42.5543 151 -41.9219 152 -41.9603 153 -41.6580 154 -42.3906 155 -41.8718 156 -41.1900 157 -42.6566 158 -42.3190 159 -42.6334 160 -42.2259 161 -42.2390 162 -42.8652 163 -41.7250 164 -42.1497 165 -42.8145 166 -42.1817 167 -42.2082 168 -41.7074 169 -41.6769 170 -42.2045 171 -41.9526 172 -42.7202 173 -42.4502 174 -42.4191 175 -41.4643 176 -42.6850 177 -42.1652 178 -40.8575 179 -41.9913 180 -42.1794 181 -41.4152 182 -41.7390 183 -41.7209 184 -42.2758 185 -42.5543 186 -42.2079 187 -41.9219 188 -41.9603 189 -41.6580 190 -42.0215 191 -42.3906 192 -41.8718 193 -41.1900 194 -42.2581 195 -42.3190 196 -42.6334 197 -42.5851 198 -42.2390 199 -42.8652 200 -42.8070 201 -41.7250 202 -42.1497 203 -42.8145 204 -42.1810 205 -42.1817 206 -42.2082 207 -41.7074 208 -41.9309 209 -41.6769 210 -42.1962 211 -42.2045 212 -42.1882 213 -42.7202 214 -42.4191 215 -41.4643 216 -42.6850 217 -42.1652 218 -40.8575 219 -41.7390 220 -42.2079 221 -42.0215 222 -42.2581 223 -42.5851 224 -42.8070 225 -42.1810 226 -41.9309 227 -42.1962 228 -42.1882 229 -39.3926 230 -38.6604 231 -38.8585 232 -38.7471 233 -38.7766 234 -39.3926 235 -39.0624 236 -38.6604 237 -38.7962 238 -38.8585 239 -38.7471 240 -38.7766 241 -38.7982 242 -39.0624 243 -38.7962 244 -38.7982 245 -96.6542 246 -96.4596 247 -97.1170 248 -96.8073 249 -96.6812 250 -96.6542 251 -97.3786 252 -96.4596 253 -97.0811 254 -97.1170 255 -96.8073 256 -96.6812 257 -96.1210 258 -97.3786 259 -97.0811 260 -96.1210 E-fermi : -3.4168 XC(G=0): -4.1975 alpha+bet : -3.4415 Fermi energy: -3.4168454270 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0946 2.00000 2 -32.0946 2.00000 3 -31.7809 2.00000 4 -31.7809 2.00000 5 -31.5874 2.00000 6 -31.5874 2.00000 7 -31.5321 2.00000 8 -31.5321 2.00000 9 -31.5279 2.00000 10 -31.5279 2.00000 11 -31.5056 2.00000 12 -31.5056 2.00000 13 -31.4719 2.00000 14 -31.4719 2.00000 15 -31.3818 2.00000 16 -31.3818 2.00000 17 -27.3355 2.00000 18 -27.3355 2.00000 19 -27.3154 2.00000 20 -27.3154 2.00000 21 -27.2628 2.00000 22 -27.2628 2.00000 23 -27.1640 2.00000 24 -27.1640 2.00000 25 -27.0577 2.00000 26 -27.0577 2.00000 27 -26.9860 2.00000 28 -26.9860 2.00000 29 -26.4789 2.00000 30 -26.4789 2.00000 31 -26.4534 2.00000 32 -26.4534 2.00000 33 -24.0408 2.00000 34 -24.0408 2.00000 35 -23.8583 2.00000 36 -23.8582 2.00000 37 -23.7886 2.00000 38 -23.7886 2.00000 39 -23.6352 2.00000 40 -23.6340 2.00000 41 -23.5663 2.00000 42 -23.5651 2.00000 43 -23.5622 2.00000 44 -23.5607 2.00000 45 -23.5322 2.00000 46 -23.5298 2.00000 47 -23.4596 2.00000 48 -23.4586 2.00000 49 -23.4488 2.00000 50 -23.4486 2.00000 51 -23.4150 2.00000 52 -23.4138 2.00000 53 -23.3995 2.00000 54 -23.3953 2.00000 55 -23.3897 2.00000 56 -23.3884 2.00000 57 -23.3716 2.00000 58 -23.3707 2.00000 59 -23.3271 2.00000 60 -23.3260 2.00000 61 -23.2781 2.00000 62 -23.2780 2.00000 63 -23.2717 2.00000 64 -23.2717 2.00000 65 -23.2266 2.00000 66 -23.2259 2.00000 67 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-0.002416 0.017355 6.52627 17.27385 8.32180 0.010875 -0.003515 0.003725 1.33258 5.33409 20.70032 -0.003087 -0.032118 0.006935 8.73357 0.33636 10.52783 0.030713 -0.021300 0.030120 7.54805 10.74894 13.43789 0.005422 -0.022916 -0.003506 -0.84015 14.97997 11.24061 -0.020046 0.018423 -0.001269 7.17179 0.23592 10.76849 -0.043691 -0.060375 -0.000502 6.00992 10.86933 13.52662 -0.027785 0.005041 0.002356 0.05162 14.03330 12.18257 0.028842 0.011761 0.072263 1.07951 8.52895 11.77481 -0.007329 -0.007657 0.017100 6.68369 17.11091 13.83049 0.009876 0.006325 -0.023102 0.46546 1.09981 21.17215 0.020714 0.001669 0.015289 1.27995 8.38919 13.31348 -0.007315 -0.003118 -0.025873 6.35962 16.99064 12.30164 -0.005992 -0.011885 -0.006518 0.78832 2.54044 20.63965 0.037770 -0.027703 -0.015554 2.30717 8.22742 9.13170 0.007400 0.035718 -0.008781 3.14878 7.16521 8.32766 -0.038509 0.018954 0.000799 0.59255 24.33675 11.57469 -0.024183 -0.011165 0.076095 5.77022 14.29901 13.67449 0.006937 0.080540 0.030585 0.26356 24.41042 13.10620 0.000259 -0.017702 -0.026575 6.18931 12.80136 13.91250 0.023741 -0.016063 -0.053293 5.03418 19.17446 18.41724 -0.012596 0.022004 0.003279 -0.00346 21.53441 19.58648 -0.015075 0.015364 -0.003402 4.76497 20.74366 18.49623 -0.042478 0.032852 -0.027270 0.17149 19.93787 19.96404 -0.036062 -0.002916 -0.019304 5.95878 19.92993 11.25583 -0.008407 -0.008519 -0.008664 1.83286 5.49991 14.11499 0.022273 -0.010294 0.020247 5.96823 13.10436 20.44133 -0.027669 -0.010571 -0.020421 0.55313 14.96226 17.75216 0.005763 -0.034787 -0.047008 6.68201 21.22360 11.82280 -0.011694 0.002908 0.002793 1.05630 4.19939 13.64755 -0.000130 0.043260 -0.002490 6.40289 14.60526 20.88878 0.007131 0.120847 0.102140 -0.24014 14.35149 16.50576 0.017034 0.021919 -0.007685 1.61065 20.54011 16.52410 0.015462 0.001942 -0.014647 6.15360 4.87437 8.84078 0.028453 -0.058390 0.005557 1.43909 18.23254 19.70925 0.003876 0.008445 0.003629 4.81246 10.38467 18.30685 0.004123 -0.002148 -0.017245 0.35311 20.81662 17.39355 0.006717 -0.002416 0.017355 7.58083 4.54089 8.32180 0.010875 -0.003515 0.003725 0.27802 18.06704 20.70032 -0.003087 -0.032118 0.006935 6.27518 9.86882 18.44048 0.000078 -0.000895 -0.010646 6.49349 23.48189 13.43789 0.005422 -0.022916 -0.003506 0.21441 2.24701 11.24061 -0.020046 0.018423 -0.001269 -0.47228 11.69894 15.48350 0.021773 0.023167 -0.059760 4.95537 23.60228 13.52662 -0.027785 0.005041 0.002356 1.10617 1.30035 12.18257 0.028842 0.011761 0.072263 0.70788 12.66579 15.05876 -0.017743 0.069626 0.011518 0.02495 21.26190 11.77481 -0.007329 -0.007657 0.017100 7.73825 4.37796 13.83049 0.009876 0.006325 -0.023102 -0.58910 13.83277 21.17215 0.020714 0.001669 0.015289 6.57194 14.59253 16.72500 -0.028278 -0.009131 0.009027 0.22539 21.12215 13.31348 -0.007315 -0.003118 -0.025873 7.41418 4.25768 12.30164 -0.005992 -0.011885 -0.006518 -0.26624 15.27339 20.63965 0.037770 -0.027703 -0.015554 6.16799 13.07878 16.95709 0.022369 0.069007 0.008095 1.25262 20.96037 9.13170 0.007400 0.035718 -0.008781 5.03888 17.53503 16.85663 -0.011192 -0.012284 0.006574 2.09422 19.89816 8.32766 -0.038509 0.018954 0.000799 3.59489 18.08408 17.17671 0.015958 -0.011054 0.019948 6.82478 1.56605 13.67449 0.006937 0.080540 0.030585 7.24387 0.06840 13.91250 0.023741 -0.016063 -0.053293 6.08874 6.44151 18.41724 -0.012596 0.022004 0.003279 1.05109 8.80146 19.58648 -0.015075 0.015364 -0.003402 5.81953 8.01071 18.49623 -0.042478 0.032852 -0.027270 1.22605 7.20491 19.96404 -0.036062 -0.002916 -0.019304 1.60769 2.22930 17.75216 0.005763 -0.034787 -0.047008 0.81442 1.61853 16.50576 0.017034 0.021919 -0.007685 3.75790 23.11762 18.30685 0.004123 -0.002148 -0.017245 5.22062 22.60177 18.44048 0.000078 -0.000895 -0.010646 -1.52684 24.43190 15.48350 0.021773 0.023167 -0.059760 -0.34668 25.39874 15.05876 -0.017743 0.069626 0.011518 7.62650 1.85957 16.72500 -0.028278 -0.009131 0.009027 7.22255 0.34582 16.95709 0.022369 0.069007 0.008095 6.09344 4.80208 16.85663 -0.011192 -0.012284 0.006574 4.64945 5.35113 17.17671 0.015958 -0.011054 0.019948 -0.61753 7.88814 9.17331 -0.035618 0.029811 -0.016367 4.77241 9.90314 10.31041 -0.007284 0.011274 0.004704 5.82269 6.67596 14.08287 0.005343 -0.003452 0.004423 1.93738 18.94291 11.29365 -0.013144 -0.006163 -0.006090 5.72435 2.59849 18.84917 0.007248 0.000556 0.001506 -1.67208 20.62110 9.17331 -0.035618 0.029811 -0.016367 -0.80442 17.44739 16.69610 0.004728 0.000896 -0.021726 3.71785 22.63610 10.31041 -0.007284 0.011274 0.004704 2.79284 15.68489 15.34855 0.003998 -0.001635 -0.001201 4.76814 19.40892 14.08287 0.005343 -0.003452 0.004423 2.99194 6.20996 11.29365 -0.013144 -0.006163 -0.006090 4.66979 15.33144 18.84917 0.007248 0.000556 0.001506 1.77308 12.72429 19.00932 0.008337 -0.015707 -0.007247 0.25014 4.71444 16.69610 0.004728 0.000896 -0.021726 3.84740 2.95194 15.34855 0.003998 -0.001635 -0.001201 2.82764 -0.00866 19.00932 0.008337 -0.015707 -0.007247 1.63386 9.80274 10.32534 0.004009 -0.014492 -0.006525 7.75177 10.38846 11.19209 0.001692 0.000762 0.000231 3.11095 6.00029 15.62361 0.003530 -0.003115 -0.004853 4.69916 19.63898 9.64748 0.010927 0.013157 -0.004566 2.80118 3.58843 18.38788 -0.008930 0.002788 -0.011928 0.57930 22.53569 10.32534 0.004009 -0.014492 -0.006525 5.97222 16.21229 15.51376 0.000605 -0.003497 -0.001681 6.69722 23.12142 11.19209 0.001692 0.000762 0.000231 -0.15514 14.97255 14.50012 -0.011696 -0.032013 -0.026462 2.05639 18.73325 15.62361 0.003530 -0.003115 -0.004853 5.75372 6.90602 9.64748 0.010927 0.013157 -0.004566 1.74662 16.32139 18.38788 -0.008930 0.002788 -0.011928 4.48081 11.91314 19.98699 0.011951 0.024464 -0.018190 7.02678 3.47934 15.51376 0.000605 -0.003497 -0.001681 0.89942 2.23959 14.50012 -0.011696 -0.032013 -0.026462 3.42625 24.64610 19.98699 0.011951 0.024464 -0.018190 ----------------------------------------------------------------------------------- total drift: -0.024311 -0.174593 0.285850 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4702508958 eV energy without entropy= -1371.4702508958 energy(sigma->0) = -1371.47025090 d Force = 0.2281192E-02[-0.441E-03, 0.500E-02] d Energy = 0.2178529E-02 0.103E-03 d Force = 0.9977471E+01[ 0.100E+02, 0.994E+01] d Ewald = 0.9977468E+01 0.319E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1075455E-01 (-0.1029875E+01) number of electron 1119.9999980 magnetization augmentation part 70.0755223 magnetization free energy = -0.135052316699E+04 energy without entropy= -0.135052316699E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2204442E-01 (-0.2443579E-01) number of electron 1119.9999980 magnetization augmentation part 70.0796935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9023 0.9023 free energy = -0.135054521141E+04 energy without entropy= -0.135054521141E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1250735E-02 (-0.5004605E-03) number of electron 1119.9999980 magnetization augmentation part 70.0774644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 1.0238 1.7978 free energy = -0.135054396068E+04 energy without entropy= -0.135054396068E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3664695E-03 (-0.4532125E-03) number of electron 1119.9999980 magnetization augmentation part 70.0751467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3027 2.0767 0.9156 0.9156 free energy = -0.135054359421E+04 energy without entropy= -0.135054359421E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3001798E-05 (-0.7868525E-04) number of electron 1119.9999980 magnetization augmentation part 70.0751467 magnetization free energy = -0.135054359721E+04 energy without entropy= -0.135054359721E+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 -43.4444 2 -42.8038 3 -43.4444 4 -42.8184 5 -42.9884 6 -42.9451 7 -42.7865 8 -42.8038 9 -42.5898 10 -42.8184 11 -42.9884 12 -43.0257 13 -42.9451 14 -42.7865 15 -42.5898 16 -43.0257 17 -98.1198 18 -98.9062 19 -98.8236 20 -98.1028 21 -98.1198 22 -98.6879 23 -98.8927 24 -98.9062 25 -98.8236 26 -98.1028 27 -98.9050 28 -98.6879 29 -98.8927 30 -98.6084 31 -98.9050 32 -98.6084 33 -77.7235 34 -77.9274 35 -77.9440 36 -77.2786 37 -78.8847 38 -77.7235 39 -78.2378 40 -78.5519 41 -78.3900 42 -78.5366 43 -77.6191 44 -78.4280 45 -78.4874 46 -77.4239 47 -78.5603 48 -78.1088 49 -77.9453 50 -77.9274 51 -78.4188 52 -78.4794 53 -77.9440 54 -78.3723 55 -78.6563 56 -78.4483 57 -78.4213 58 -77.7857 59 -77.2786 60 -78.0044 61 -78.2126 62 -78.7624 63 -78.6943 64 -78.8876 65 -78.6386 66 -78.6239 67 -78.5118 68 -77.9359 69 -78.8847 70 -78.9164 71 -79.3936 72 -78.6730 73 -78.7493 74 -78.8297 75 -78.1586 76 -78.2378 77 -78.5519 78 -78.1904 79 -78.3900 80 -78.5366 81 -77.6191 82 -78.4967 83 -78.4280 84 -78.4874 85 -77.4239 86 -78.4250 87 -78.5603 88 -78.1088 89 -77.9453 90 -78.5518 91 -78.4188 92 -78.4794 93 -78.2210 94 -78.3723 95 -78.6563 96 -78.3399 97 -78.4483 98 -78.4213 99 -77.7857 100 -78.3883 101 -78.0044 102 -78.2126 103 -77.9540 104 -78.7624 105 -78.9221 106 -78.4535 107 -78.5536 108 -78.6943 109 -78.8876 110 -78.6386 111 -78.6835 112 -78.6239 113 -78.5118 114 -77.9359 115 -78.8449 116 -78.9164 117 -79.3936 118 -79.1751 119 -78.6730 120 -78.7493 121 -78.8297 122 -78.6493 123 -78.1586 124 -78.6367 125 -78.1904 126 -78.4967 127 -78.4250 128 -78.5518 129 -78.2210 130 -78.3399 131 -78.3883 132 -77.9540 133 -78.9221 134 -78.4535 135 -78.5536 136 -78.6835 137 -78.8449 138 -79.1751 139 -78.6493 140 -78.6367 141 -42.6343 142 -42.1950 143 -41.9494 144 -42.4387 145 -41.9884 146 -42.1851 147 -41.3732 148 -41.7220 149 -42.2975 150 -42.4643 151 -41.9183 152 -41.9709 153 -41.6577 154 -42.3894 155 -41.8653 156 -41.1801 157 -42.6343 158 -42.2988 159 -42.6115 160 -42.1950 161 -42.2216 162 -42.8399 163 -41.7324 164 -42.1700 165 -42.7995 166 -42.1871 167 -42.2190 168 -41.7174 169 -41.6772 170 -42.2329 171 -41.9494 172 -42.7072 173 -42.4387 174 -42.4321 175 -41.4654 176 -42.6734 177 -42.1351 178 -40.8570 179 -41.9884 180 -42.1851 181 -41.3732 182 -41.7395 183 -41.7220 184 -42.2975 185 -42.4643 186 -42.2067 187 -41.9183 188 -41.9709 189 -41.6577 190 -42.0340 191 -42.3894 192 -41.8653 193 -41.1801 194 -42.2607 195 -42.2988 196 -42.6115 197 -42.5900 198 -42.2216 199 -42.8399 200 -42.7819 201 -41.7324 202 -42.1700 203 -42.7995 204 -42.1779 205 -42.1871 206 -42.2190 207 -41.7174 208 -41.9445 209 -41.6772 210 -42.1943 211 -42.2329 212 -42.1894 213 -42.7072 214 -42.4321 215 -41.4654 216 -42.6734 217 -42.1351 218 -40.8570 219 -41.7395 220 -42.2067 221 -42.0340 222 -42.2607 223 -42.5900 224 -42.7819 225 -42.1779 226 -41.9445 227 -42.1943 228 -42.1894 229 -39.3975 230 -38.6669 231 -38.8596 232 -38.7483 233 -38.7710 234 -39.3975 235 -39.0672 236 -38.6669 237 -38.8000 238 -38.8596 239 -38.7483 240 -38.7710 241 -38.7947 242 -39.0672 243 -38.8000 244 -38.7947 245 -96.6580 246 -96.4686 247 -97.1163 248 -96.8070 249 -96.6839 250 -96.6580 251 -97.3803 252 -96.4686 253 -97.0906 254 -97.1163 255 -96.8070 256 -96.6839 257 -96.1200 258 -97.3803 259 -97.0906 260 -96.1200 E-fermi : -3.4236 XC(G=0): -4.2002 alpha+bet : -3.4415 Fermi energy: -3.4235891847 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0994 2.00000 2 -32.0994 2.00000 3 -31.7857 2.00000 4 -31.7857 2.00000 5 -31.5885 2.00000 6 -31.5885 2.00000 7 -31.5352 2.00000 8 -31.5352 2.00000 9 -31.5247 2.00000 10 -31.5247 2.00000 11 -31.5003 2.00000 12 -31.5003 2.00000 13 -31.4732 2.00000 14 -31.4732 2.00000 15 -31.3882 2.00000 16 -31.3882 2.00000 17 -27.3349 2.00000 18 -27.3349 2.00000 19 -27.3203 2.00000 20 -27.3203 2.00000 21 -27.2597 2.00000 22 -27.2597 2.00000 23 -27.1604 2.00000 24 -27.1604 2.00000 25 -27.0609 2.00000 26 -27.0609 2.00000 27 -26.9896 2.00000 28 -26.9896 2.00000 29 -26.4777 2.00000 30 -26.4777 2.00000 31 -26.4510 2.00000 32 -26.4509 2.00000 33 -24.0212 2.00000 34 -24.0212 2.00000 35 -23.8505 2.00000 36 -23.8505 2.00000 37 -23.7829 2.00000 38 -23.7829 2.00000 39 -23.6363 2.00000 40 -23.6352 2.00000 41 -23.5732 2.00000 42 -23.5721 2.00000 43 -23.5582 2.00000 44 -23.5571 2.00000 45 -23.5167 2.00000 46 -23.5141 2.00000 47 -23.4651 2.00000 48 -23.4623 2.00000 49 -23.4494 2.00000 50 -23.4483 2.00000 51 -23.4134 2.00000 52 -23.4119 2.00000 53 -23.3999 2.00000 54 -23.3952 2.00000 55 -23.3898 2.00000 56 -23.3878 2.00000 57 -23.3672 2.00000 58 -23.3670 2.00000 59 -23.3321 2.00000 60 -23.3309 2.00000 61 -23.2800 2.00000 62 -23.2800 2.00000 63 -23.2701 2.00000 64 -23.2700 2.00000 65 -23.2286 2.00000 66 -23.2285 2.00000 67 -23.1995 2.00000 68 -23.1995 2.00000 69 -23.1658 2.00000 70 -23.1657 2.00000 71 -23.1232 2.00000 72 -23.1218 2.00000 73 -23.1158 2.00000 74 -23.1151 2.00000 75 -23.0972 2.00000 76 -23.0968 2.00000 77 -23.0807 2.00000 78 -23.0803 2.00000 79 -23.0543 2.00000 80 -23.0543 2.00000 81 -23.0412 2.00000 82 -23.0403 2.00000 83 -23.0388 2.00000 84 -23.0375 2.00000 85 -23.0248 2.00000 86 -23.0247 2.00000 87 -23.0117 2.00000 88 -23.0114 2.00000 89 -22.9959 2.00000 90 -22.9956 2.00000 91 -22.9205 2.00000 92 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-.246E+02 0.230E-11 -.266E-11 0.100E-10 -.888E+02 0.792E+02 0.256E+02 0.189E+00 -.522E-01 -.703E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.46871 15.12257 10.23429 0.000202 0.076322 -0.003810 -0.38064 6.33456 12.70931 -0.035158 -0.011094 0.023135 2.52327 2.38961 10.23429 0.000202 0.076322 -0.003810 1.49396 10.13908 15.94872 0.012609 0.000343 0.039147 5.97843 15.31815 9.84995 0.030562 0.034104 -0.050430 8.38756 7.56595 18.86390 0.021386 0.009485 0.031698 3.70758 12.76729 12.82209 -0.031972 -0.023472 -0.017489 -1.43520 19.06751 12.70931 -0.035158 -0.011094 0.023135 8.02339 13.97391 18.85514 0.013745 -0.059711 -0.015539 0.43940 22.87203 15.94872 0.012609 0.000343 0.039147 7.03299 2.58520 9.84995 0.030562 0.034104 -0.050430 6.18154 10.22477 15.94135 0.014688 0.007742 0.024819 7.33300 20.29891 18.86390 0.021386 0.009485 0.031698 4.76214 0.03434 12.82209 -0.031972 -0.023472 -0.017489 9.07795 1.24096 18.85514 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8.52917 11.77385 -0.005832 -0.005526 0.014844 6.68391 17.11119 13.82986 0.002094 -0.018078 0.026237 0.46378 1.09951 21.16943 0.024648 0.022288 0.005529 1.27896 8.39043 13.31225 -0.001233 -0.001214 -0.019362 6.35929 16.99055 12.30185 -0.000542 -0.009636 -0.004975 0.79427 2.53913 20.63595 0.023372 0.001620 0.007850 2.30324 8.22880 9.13271 0.001111 0.007427 -0.011727 3.13474 7.16522 8.32215 0.009975 0.003535 -0.027615 0.59054 24.33681 11.57834 -0.019038 -0.001018 0.078702 5.76866 14.30116 13.67262 0.004459 0.004394 0.009940 0.26236 24.41110 13.10955 0.017904 0.004487 -0.043231 6.19426 12.80326 13.90633 0.047375 -0.039984 -0.023273 5.03297 19.17636 18.41580 -0.028699 -0.009817 -0.004825 -0.00530 21.53267 19.58860 -0.028022 0.003282 -0.005553 4.76387 20.74659 18.49612 0.004784 -0.028201 0.000979 0.17189 19.93706 19.96436 -0.033232 -0.016948 -0.019321 5.95794 19.92865 11.25346 -0.005145 -0.009776 -0.007330 1.83454 5.50202 14.11406 0.023157 -0.013560 0.021537 5.97045 13.11153 20.44346 0.039413 0.024751 -0.031007 0.55651 14.96119 17.75059 -0.001248 -0.036792 -0.043401 6.68117 21.22218 11.82109 -0.009659 -0.002665 0.005327 1.05787 4.20163 13.64743 -0.002667 0.009184 0.003010 6.40733 14.61617 20.88599 0.087561 -0.035466 0.012169 -0.23819 14.35186 16.50411 0.020154 0.014876 0.017292 1.61236 20.54026 16.52576 0.014996 0.007572 -0.010886 6.15634 4.87449 8.83994 -0.000434 -0.034408 0.017218 1.43957 18.23065 19.71180 0.008951 0.005860 -0.004315 4.81409 10.38900 18.30163 -0.010947 0.003745 -0.003288 0.35456 20.81496 17.39460 0.000086 -0.001009 0.024092 7.58181 4.53928 8.32144 0.006239 -0.015790 0.006210 0.27559 18.06790 20.70018 0.008421 -0.030990 0.006803 6.27572 9.87166 18.43956 -0.006893 -0.008186 -0.007191 6.48698 23.47989 13.42882 0.004599 -0.019027 0.004739 0.21085 2.24862 11.23680 0.011908 -0.000077 0.010813 -0.47862 11.68685 15.48420 -0.043761 0.022985 -0.024000 4.94993 23.60457 13.52847 -0.002038 0.009293 0.023637 1.10274 1.30608 12.18831 0.015910 0.041285 0.018809 0.69013 12.66801 15.06232 -0.034751 -0.003368 0.008811 0.02440 21.26212 11.77385 -0.005832 -0.005526 0.014844 7.73847 4.37824 13.82986 0.002094 -0.018078 0.026237 -0.59078 13.83247 21.16943 0.024648 0.022288 0.005529 6.57228 14.59254 16.72597 -0.023595 -0.029253 0.028282 0.22440 21.12339 13.31225 -0.001233 -0.001214 -0.019362 7.41385 4.25759 12.30185 -0.000542 -0.009636 -0.004975 -0.26029 15.27208 20.63595 0.023372 0.001620 0.007850 6.16905 13.07952 16.95690 -0.003906 0.022702 -0.008558 1.24868 20.96176 9.13271 0.001111 0.007427 -0.011727 5.03881 17.53544 16.86038 -0.012829 -0.010744 0.008360 2.08018 19.89818 8.32215 0.009975 0.003535 -0.027615 3.59477 18.08319 17.18074 0.008814 -0.009938 0.016382 6.82322 1.56821 13.67262 0.004459 0.004394 0.009940 7.24882 0.07031 13.90633 0.047375 -0.039984 -0.023273 6.08753 6.44341 18.41580 -0.028699 -0.009817 -0.004825 1.04926 8.79972 19.58860 -0.028022 0.003282 -0.005553 5.81843 8.01363 18.49612 0.004784 -0.028201 0.000979 1.22645 7.20410 19.96436 -0.033232 -0.016948 -0.019321 1.61107 2.22824 17.75059 -0.001248 -0.036792 -0.043401 0.81637 1.61890 16.50411 0.020154 0.014876 0.017292 3.75953 23.12195 18.30163 -0.010947 0.003745 -0.003288 5.22116 22.60461 18.43956 -0.006893 -0.008186 -0.007191 -1.53318 24.41980 15.48420 -0.043761 0.022985 -0.024000 -0.36443 25.40096 15.06232 -0.034751 -0.003368 0.008811 7.62684 1.85959 16.72597 -0.023595 -0.029253 0.028282 7.22361 0.34657 16.95690 -0.003906 0.022702 -0.008558 6.09336 4.80249 16.86038 -0.012829 -0.010744 0.008360 4.64932 5.35023 17.18074 0.008814 -0.009938 0.016382 -0.61655 7.88880 9.17091 -0.037904 0.024481 -0.012547 4.77406 9.90435 10.30990 -0.008181 0.007539 0.007399 5.82418 6.67566 14.08233 0.004299 -0.005495 0.005121 1.93630 18.94270 11.29240 -0.003797 -0.007845 -0.001207 5.72378 2.59624 18.84874 0.012680 0.000782 0.005240 -1.67111 20.62176 9.17091 -0.037904 0.024481 -0.012547 -0.80188 17.44731 16.69514 0.003029 -0.002587 -0.021018 3.71950 22.63730 10.30990 -0.008181 0.007539 0.007399 2.79433 15.68389 15.34854 0.005021 -0.000493 -0.002102 4.76962 19.40862 14.08233 0.004299 -0.005495 0.005121 2.99086 6.20975 11.29240 -0.003797 -0.007845 -0.001207 4.66923 15.32919 18.84874 0.012680 0.000782 0.005240 1.77411 12.72411 19.00853 0.009738 -0.017364 -0.003802 0.25268 4.71436 16.69514 0.003029 -0.002587 -0.021018 3.84889 2.95094 15.34854 0.005021 -0.000493 -0.002102 2.82866 -0.00885 19.00853 0.009738 -0.017364 -0.003802 1.63539 9.80493 10.32555 0.003184 -0.015765 -0.006497 7.75442 10.38761 11.19397 -0.000060 0.001823 -0.000123 3.11310 6.00029 15.62402 0.001707 -0.003912 -0.006812 4.69950 19.63854 9.64576 0.010901 0.015127 -0.003887 2.80107 3.58882 18.38795 -0.007353 -0.000198 -0.013444 0.58083 22.53789 10.32555 0.003184 -0.015765 -0.006497 5.97370 16.21622 15.51463 -0.002351 -0.012696 0.003761 6.69986 23.12056 11.19397 -0.000060 0.001823 -0.000123 -0.15415 14.97041 14.49696 -0.010246 -0.034831 -0.017157 2.05854 18.73324 15.62402 0.001707 -0.003912 -0.006812 5.75406 6.90558 9.64576 0.010901 0.015127 -0.003887 1.74652 16.32178 18.38795 -0.007353 -0.000198 -0.013444 4.48625 11.92279 19.98245 0.008230 0.023719 -0.014826 7.02826 3.48326 15.51463 -0.002351 -0.012696 0.003761 0.90041 2.23746 14.49696 -0.010246 -0.034831 -0.017157 3.43169 24.65574 19.98245 0.008230 0.023719 -0.014826 ----------------------------------------------------------------------------------- total drift: -0.122406 -0.152897 0.262973 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4801979313 eV energy without entropy= -1371.4801979313 energy(sigma->0) = -1371.48019793 d Force = 0.1039701E-01[ 0.278E-02, 0.180E-01] d Energy = 0.9947035E-02 0.450E-03 d Force = 0.1872893E+02[ 0.188E+02, 0.186E+02] d Ewald = 0.1872901E+02-0.795E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009947 1 .order -0.010397 -0.018016 -0.002778 (g-gl).g = 0.432E-01 g.g = 0.417E-01 gl.gl = 0.472E-01 g(Force) = 0.417E-01 g(Stress)= 0.000E+00 ortho =-0.167E-02 gamma = 0.91537 trial = 0.44802 opt step = 0.55254 (harmonic = 0.52970) maximal distance =0.01345873 next E = -1371.480516 (d E = -0.01027) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.9792814E-03 (-0.5595874E-01) number of electron 1119.9999983 magnetization augmentation part 70.0735257 magnetization free energy = -0.135054261493E+04 energy without entropy= -0.135054261493E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1245104E-02 (-0.1376431E-02) number of electron 1119.9999983 magnetization augmentation part 70.0745886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9365 0.9365 free energy = -0.135054386003E+04 energy without entropy= -0.135054386003E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.5075528E-04 (-0.2664412E-04) number of electron 1119.9999983 magnetization augmentation part 70.0745886 magnetization free energy = -0.135054380928E+04 energy without entropy= -0.135054380928E+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 -43.4442 2 -42.8063 3 -43.4442 4 -42.8193 5 -42.9898 6 -42.9434 7 -42.7866 8 -42.8063 9 -42.5877 10 -42.8193 11 -42.9898 12 -43.0267 13 -42.9434 14 -42.7866 15 -42.5877 16 -43.0267 17 -98.1204 18 -98.9078 19 -98.8243 20 -98.1013 21 -98.1204 22 -98.6883 23 -98.8938 24 -98.9078 25 -98.8243 26 -98.1013 27 -98.9035 28 -98.6883 29 -98.8938 30 -98.6087 31 -98.9035 32 -98.6087 33 -77.7210 34 -77.9302 35 -77.9492 36 -77.2794 37 -78.8847 38 -77.7210 39 -78.2399 40 -78.5525 41 -78.3924 42 -78.5386 43 -77.6167 44 -78.4291 45 -78.4928 46 -77.4214 47 -78.5635 48 -78.1049 49 -77.9456 50 -77.9302 51 -78.4202 52 -78.4805 53 -77.9492 54 -78.3705 55 -78.6611 56 -78.4473 57 -78.4239 58 -77.7856 59 -77.2794 60 -78.0045 61 -78.2095 62 -78.7622 63 -78.6938 64 -78.8899 65 -78.6365 66 -78.6239 67 -78.5132 68 -77.9348 69 -78.8847 70 -78.9124 71 -79.3904 72 -78.6743 73 -78.7513 74 -78.8286 75 -78.1645 76 -78.2399 77 -78.5525 78 -78.1916 79 -78.3924 80 -78.5386 81 -77.6167 82 -78.4944 83 -78.4291 84 -78.4928 85 -77.4214 86 -78.4242 87 -78.5635 88 -78.1049 89 -77.9456 90 -78.5538 91 -78.4202 92 -78.4805 93 -78.2205 94 -78.3705 95 -78.6611 96 -78.3406 97 -78.4473 98 -78.4239 99 -77.7856 100 -78.3882 101 -78.0045 102 -78.2095 103 -77.9513 104 -78.7622 105 -78.9243 106 -78.4503 107 -78.5528 108 -78.6938 109 -78.8899 110 -78.6365 111 -78.6829 112 -78.6239 113 -78.5132 114 -77.9348 115 -78.8454 116 -78.9124 117 -79.3904 118 -79.1714 119 -78.6743 120 -78.7513 121 -78.8286 122 -78.6509 123 -78.1645 124 -78.6382 125 -78.1916 126 -78.4944 127 -78.4242 128 -78.5538 129 -78.2205 130 -78.3406 131 -78.3882 132 -77.9513 133 -78.9243 134 -78.4503 135 -78.5528 136 -78.6829 137 -78.8454 138 -79.1714 139 -78.6509 140 -78.6382 141 -42.6286 142 -42.1880 143 -41.9476 144 -42.4368 145 -41.9893 146 -42.1869 147 -41.3607 148 -41.7222 149 -42.3021 150 -42.4442 151 -41.9173 152 -41.9738 153 -41.6571 154 -42.3894 155 -41.8643 156 -41.1776 157 -42.6286 158 -42.2949 159 -42.6074 160 -42.1880 161 -42.2184 162 -42.8349 163 -41.7350 164 -42.1760 165 -42.7945 166 -42.1886 167 -42.2217 168 -41.7187 169 -41.6793 170 -42.2371 171 -41.9476 172 -42.7039 173 -42.4368 174 -42.4352 175 -41.4660 176 -42.6693 177 -42.1282 178 -40.8573 179 -41.9893 180 -42.1869 181 -41.3607 182 -41.7394 183 -41.7222 184 -42.3021 185 -42.4442 186 -42.2059 187 -41.9173 188 -41.9738 189 -41.6571 190 -42.0360 191 -42.3894 192 -41.8643 193 -41.1776 194 -42.2607 195 -42.2949 196 -42.6074 197 -42.5955 198 -42.2184 199 -42.8349 200 -42.7729 201 -41.7350 202 -42.1760 203 -42.7945 204 -42.1760 205 -42.1886 206 -42.2217 207 -41.7187 208 -41.9480 209 -41.6793 210 -42.1932 211 -42.2371 212 -42.1896 213 -42.7039 214 -42.4352 215 -41.4660 216 -42.6693 217 -42.1282 218 -40.8573 219 -41.7394 220 -42.2059 221 -42.0360 222 -42.2607 223 -42.5955 224 -42.7729 225 -42.1760 226 -41.9480 227 -42.1932 228 -42.1896 229 -39.3995 230 -38.6689 231 -38.8602 232 -38.7494 233 -38.7691 234 -39.3995 235 -39.0685 236 -38.6689 237 -38.8007 238 -38.8602 239 -38.7494 240 -38.7691 241 -38.7935 242 -39.0685 243 -38.8007 244 -38.7935 245 -96.6595 246 -96.4709 247 -97.1163 248 -96.8077 249 -96.6842 250 -96.6595 251 -97.3800 252 -96.4709 253 -97.0926 254 -97.1163 255 -96.8077 256 -96.6842 257 -96.1170 258 -97.3800 259 -97.0926 260 -96.1171 E-fermi : -3.4253 XC(G=0): -4.2008 alpha+bet : -3.4415 Fermi energy: -3.4253389074 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1013 2.00000 2 -32.1013 2.00000 3 -31.7870 2.00000 4 -31.7870 2.00000 5 -31.5891 2.00000 6 -31.5891 2.00000 7 -31.5359 2.00000 8 -31.5359 2.00000 9 -31.5235 2.00000 10 -31.5235 2.00000 11 -31.4985 2.00000 12 -31.4985 2.00000 13 -31.4743 2.00000 14 -31.4743 2.00000 15 -31.3902 2.00000 16 -31.3902 2.00000 17 -27.3348 2.00000 18 -27.3348 2.00000 19 -27.3219 2.00000 20 -27.3219 2.00000 21 -27.2584 2.00000 22 -27.2584 2.00000 23 -27.1593 2.00000 24 -27.1593 2.00000 25 -27.0618 2.00000 26 -27.0618 2.00000 27 -26.9907 2.00000 28 -26.9907 2.00000 29 -26.4772 2.00000 30 -26.4772 2.00000 31 -26.4496 2.00000 32 -26.4496 2.00000 33 -24.0168 2.00000 34 -24.0168 2.00000 35 -23.8482 2.00000 36 -23.8482 2.00000 37 -23.7817 2.00000 38 -23.7816 2.00000 39 -23.6362 2.00000 40 -23.6351 2.00000 41 -23.5761 2.00000 42 -23.5751 2.00000 43 -23.5562 2.00000 44 -23.5551 2.00000 45 -23.5138 2.00000 46 -23.5109 2.00000 47 -23.4677 2.00000 48 -23.4647 2.00000 49 -23.4481 2.00000 50 -23.4470 2.00000 51 -23.4132 2.00000 52 -23.4117 2.00000 53 -23.4002 2.00000 54 -23.3954 2.00000 55 -23.3900 2.00000 56 -23.3879 2.00000 57 -23.3662 2.00000 58 -23.3662 2.00000 59 -23.3334 2.00000 60 -23.3321 2.00000 61 -23.2809 2.00000 62 -23.2808 2.00000 63 -23.2695 2.00000 64 -23.2695 2.00000 65 -23.2293 2.00000 66 -23.2293 2.00000 67 -23.1987 2.00000 68 -23.1986 2.00000 69 -23.1566 2.00000 70 -23.1564 2.00000 71 -23.1252 2.00000 72 -23.1236 2.00000 73 -23.1171 2.00000 74 -23.1165 2.00000 75 -23.1010 2.00000 76 -23.1005 2.00000 77 -23.0825 2.00000 78 -23.0821 2.00000 79 -23.0547 2.00000 80 -23.0547 2.00000 81 -23.0385 2.00000 82 -23.0377 2.00000 83 -23.0359 2.00000 84 -23.0347 2.00000 85 -23.0270 2.00000 86 -23.0270 2.00000 87 -23.0115 2.00000 88 -23.0112 2.00000 89 -22.9950 2.00000 90 -22.9948 2.00000 91 -22.9213 2.00000 92 -22.9213 2.00000 93 -22.8879 2.00000 94 -22.8877 2.00000 95 -22.8772 2.00000 96 -22.8770 2.00000 97 -22.8503 2.00000 98 -22.8502 2.00000 99 -22.8305 2.00000 100 -22.8304 2.00000 101 -22.8145 2.00000 102 -22.8144 2.00000 103 -22.8012 2.00000 104 -22.8011 2.00000 105 -22.7712 2.00000 106 -22.7712 2.00000 107 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5.10242 17.60747 8.83974 -0.006475 -0.029411 0.019734 2.49424 5.49725 19.71239 0.010298 0.005325 -0.006078 1.40946 8.08162 17.39485 -0.000667 -0.000429 0.025424 6.52748 17.27186 8.32135 0.005502 -0.018613 0.006917 1.32958 5.33514 20.70015 0.011565 -0.030652 0.006620 8.73473 0.33861 10.53299 -0.040951 0.033928 0.011600 7.54002 10.74647 13.42670 0.005979 -0.018661 0.005960 -0.84454 14.98195 11.23591 0.019386 -0.004253 0.014008 7.17049 0.23164 10.76401 0.024729 0.022420 -0.046548 6.00323 10.87215 13.52890 0.003096 0.009971 0.027429 0.04738 14.04038 12.18965 0.013235 0.047566 0.007446 1.07883 8.52922 11.77363 -0.005189 -0.005007 0.014292 6.68397 17.11126 13.82972 0.000431 -0.023776 0.037663 0.46338 1.09944 21.16879 0.026877 0.027638 0.002281 1.27873 8.39072 13.31197 0.000759 -0.000457 -0.017040 6.35922 16.99053 12.30190 0.000852 -0.009226 -0.004630 0.79565 2.53882 20.63509 0.020432 0.007073 0.013067 2.30232 8.22913 9.13295 -0.000178 -0.001845 -0.013260 3.13146 7.16522 8.32086 0.019652 -0.000176 -0.033594 0.59007 24.33682 11.57919 -0.017544 0.001452 0.079128 5.76830 14.30166 13.67219 0.004065 -0.014130 0.004893 0.26209 24.41126 13.11033 0.022626 0.009865 -0.047455 6.19542 12.80371 13.90489 0.052515 -0.045185 -0.016884 5.03269 19.17680 18.41546 -0.032069 -0.017338 -0.006742 -0.00573 21.53227 19.58909 -0.030976 0.000142 -0.005825 4.76361 20.74727 18.49609 0.015072 -0.041776 0.006778 0.17199 19.93687 19.96443 -0.032783 -0.020046 -0.019436 5.95774 19.92835 11.25291 -0.004398 -0.010109 -0.007319 1.83493 5.50252 14.11385 0.023329 -0.014540 0.021873 5.97097 13.11321 20.44396 0.055045 0.032155 -0.033828 0.55730 14.96095 17.75023 -0.002239 -0.036785 -0.042513 6.68098 21.22185 11.82070 -0.008909 -0.003121 0.005755 1.05823 4.20215 13.64741 -0.002988 0.000958 0.004354 6.40836 14.61872 20.88534 0.107336 -0.073467 -0.009441 -0.23773 14.35194 16.50372 0.020911 0.013375 0.022376 1.61276 20.54030 16.52615 0.015001 0.009076 -0.009943 6.15698 4.87452 8.83974 -0.006475 -0.029411 0.019734 1.43968 18.23021 19.71239 0.010298 0.005325 -0.006078 4.81447 10.39001 18.30042 -0.014084 0.004997 0.000354 0.35490 20.81458 17.39485 -0.000667 -0.000429 0.025424 7.58204 4.53891 8.32135 0.005502 -0.018613 0.006917 0.27502 18.06810 20.70015 0.011565 -0.030652 0.006620 6.27584 9.87232 18.43935 -0.008528 -0.009808 -0.006426 6.48546 23.47942 13.42670 0.005979 -0.018661 0.005960 0.21002 2.24900 11.23591 0.019386 -0.004253 0.014008 -0.48010 11.68403 15.48436 -0.057283 0.023447 -0.016174 4.94867 23.60511 13.52890 0.003096 0.009971 0.027429 1.10194 1.30742 12.18965 0.013235 0.047566 0.007446 0.68599 12.66852 15.06315 -0.037248 -0.019083 0.007923 0.02427 21.26218 11.77363 -0.005189 -0.005007 0.014292 7.73853 4.37830 13.82972 0.000431 -0.023776 0.037663 -0.59118 13.83240 21.16879 0.026877 0.027638 0.002281 6.57236 14.59254 16.72619 -0.022176 -0.034394 0.033279 0.22417 21.12368 13.31197 0.000759 -0.000457 -0.017040 7.41377 4.25757 12.30190 0.000852 -0.009226 -0.004630 -0.25890 15.27178 20.63509 0.020432 0.007073 0.013067 6.16930 13.07970 16.95685 -0.008806 0.013106 -0.011555 1.24776 20.96208 9.13295 -0.000178 -0.001845 -0.013260 5.03879 17.53554 16.86125 -0.013617 -0.009891 0.010190 2.07690 19.89818 8.32086 0.019652 -0.000176 -0.033594 3.59474 18.08298 17.18168 0.008716 -0.009889 0.016266 6.82286 1.56871 13.67219 0.004065 -0.014130 0.004893 7.24997 0.07075 13.90489 0.052515 -0.045185 -0.016884 6.08725 6.44385 18.41546 -0.032069 -0.017338 -0.006742 1.04883 8.79931 19.58909 -0.030976 0.000142 -0.005825 5.81817 8.01432 18.49609 0.015072 -0.041776 0.006778 1.22655 7.20391 19.96443 -0.032783 -0.020046 -0.019436 1.61185 2.22799 17.75023 -0.002239 -0.036785 -0.042513 0.81683 1.61899 16.50372 0.020911 0.013375 0.022376 3.75991 23.12296 18.30042 -0.014084 0.004997 0.000354 5.22128 22.60527 18.43935 -0.008528 -0.009808 -0.006426 -1.53466 24.41698 15.48436 -0.057283 0.023447 -0.016174 -0.36857 25.40148 15.06315 -0.037248 -0.019083 0.007923 7.62692 1.85959 16.72619 -0.022176 -0.034394 0.033279 7.22385 0.34674 16.95685 -0.008806 0.013106 -0.011555 6.09335 4.80258 16.86125 -0.013617 -0.009891 0.010190 4.64930 5.35002 17.18168 0.008716 -0.009889 0.016266 -0.61632 7.88895 9.17035 -0.037761 0.023759 -0.012392 4.77445 9.90463 10.30978 -0.006819 0.007962 0.008338 5.82453 6.67559 14.08221 0.003822 -0.004625 0.006214 1.93605 18.94265 11.29211 -0.001804 -0.008742 -0.000985 5.72365 2.59571 18.84864 0.014493 0.000031 0.005067 -1.67088 20.62191 9.17035 -0.037761 0.023759 -0.012392 -0.80128 17.44730 16.69492 0.003229 -0.002879 -0.021055 3.71989 22.63758 10.30978 -0.006819 0.007962 0.008338 2.79468 15.68366 15.34854 0.004717 -0.001064 -0.001666 4.76997 19.40855 14.08221 0.003822 -0.004625 0.006214 2.99061 6.20970 11.29211 -0.001804 -0.008742 -0.000985 4.66909 15.32867 18.84864 0.014493 0.000031 0.005067 1.77434 12.72406 19.00834 0.011421 -0.017963 -0.003622 0.25327 4.71434 16.69492 0.003229 -0.002879 -0.021055 3.84924 2.95071 15.34854 0.004717 -0.001064 -0.001666 2.82890 -0.00889 19.00834 0.011421 -0.017963 -0.003622 1.63575 9.80544 10.32560 0.003206 -0.016385 -0.006753 7.75504 10.38741 11.19441 -0.000417 0.002152 -0.000446 3.11360 6.00029 15.62412 0.001319 -0.004198 -0.007455 4.69959 19.63843 9.64535 0.011340 0.015498 -0.003711 2.80105 3.58891 18.38796 -0.006580 -0.000846 -0.013828 0.58119 22.53840 10.32560 0.003206 -0.016385 -0.006753 5.97404 16.21713 15.51483 -0.002622 -0.014450 0.004638 6.70048 23.12036 11.19441 -0.000417 0.002152 -0.000446 -0.15392 14.96992 14.49622 -0.009849 -0.035562 -0.015656 2.05904 18.73324 15.62412 0.001319 -0.004198 -0.007455 5.75414 6.90548 9.64535 0.011340 0.015498 -0.003711 1.74649 16.32187 18.38796 -0.006580 -0.000846 -0.013828 4.48752 11.92504 19.98139 0.007551 0.023159 -0.013311 7.02860 3.48418 15.51483 -0.002622 -0.014450 0.004638 0.90064 2.23696 14.49622 -0.009849 -0.035562 -0.015656 3.43296 24.65799 19.98139 0.007551 0.023159 -0.013311 ----------------------------------------------------------------------------------- total drift: -0.221231 -0.142443 0.262243 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4804551302 eV energy without entropy= -1371.4804551302 energy(sigma->0) = -1371.48045513 d Force = 0.2137641E-03[-0.221E-03, 0.648E-03] d Energy = 0.2571989E-03-0.434E-04 d Force = 0.4399272E+01[ 0.440E+01, 0.439E+01] d Ewald = 0.4399271E+01 0.726E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5585203E-04 (-0.5653012E+00) number of electron 1119.9999988 magnetization augmentation part 70.0817551 magnetization free energy = -0.135054380418E+04 energy without entropy= -0.135054380418E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1165441E-01 (-0.1299093E-01) number of electron 1119.9999988 magnetization augmentation part 70.0807245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8768 0.8768 free energy = -0.135055545859E+04 energy without entropy= -0.135055545859E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.6226565E-03 (-0.2744153E-03) number of electron 1119.9999988 magnetization augmentation part 70.0808915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4489 1.0629 1.8348 free energy = -0.135055483594E+04 energy without entropy= -0.135055483594E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1932466E-03 (-0.2406629E-03) number of electron 1119.9999988 magnetization augmentation part 70.0816645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 2.1582 0.9458 0.9098 free energy = -0.135055464269E+04 energy without entropy= -0.135055464269E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.9020659E-05 (-0.4255769E-04) number of electron 1119.9999988 magnetization augmentation part 70.0816645 magnetization free energy = -0.135055465171E+04 energy without entropy= -0.135055465171E+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 -43.4456 2 -42.8115 3 -43.4456 4 -42.8233 5 -42.9943 6 -42.9398 7 -42.7832 8 -42.8115 9 -42.5914 10 -42.8233 11 -42.9943 12 -43.0311 13 -42.9398 14 -42.7832 15 -42.5914 16 -43.0311 17 -98.1231 18 -98.9113 19 -98.8249 20 -98.0942 21 -98.1231 22 -98.6828 23 -98.8921 24 -98.9113 25 -98.8249 26 -98.0942 27 -98.9072 28 -98.6828 29 -98.8921 30 -98.6051 31 -98.9072 32 -98.6051 33 -77.7223 34 -77.9352 35 -77.9461 36 -77.2766 37 -78.8844 38 -77.7223 39 -78.2318 40 -78.5508 41 -78.3938 42 -78.5389 43 -77.6092 44 -78.4300 45 -78.5010 46 -77.4140 47 -78.5656 48 -78.1100 49 -77.9438 50 -77.9352 51 -78.4084 52 -78.4740 53 -77.9461 54 -78.3688 55 -78.6638 56 -78.4606 57 -78.4193 58 -77.7827 59 -77.2766 60 -78.0144 61 -78.2176 62 -78.7623 63 -78.6958 64 -78.8958 65 -78.6232 66 -78.6237 67 -78.5215 68 -77.9258 69 -78.8844 70 -78.9095 71 -79.3851 72 -78.6804 73 -78.7532 74 -78.8254 75 -78.1720 76 -78.2318 77 -78.5508 78 -78.1870 79 -78.3938 80 -78.5389 81 -77.6092 82 -78.5039 83 -78.4300 84 -78.5010 85 -77.4140 86 -78.4332 87 -78.5656 88 -78.1100 89 -77.9438 90 -78.5474 91 -78.4084 92 -78.4740 93 -78.2108 94 -78.3688 95 -78.6638 96 -78.3473 97 -78.4606 98 -78.4193 99 -77.7827 100 -78.3861 101 -78.0144 102 -78.2176 103 -77.9540 104 -78.7623 105 -78.9201 106 -78.4410 107 -78.5517 108 -78.6958 109 -78.8958 110 -78.6232 111 -78.6945 112 -78.6237 113 -78.5215 114 -77.9258 115 -78.8479 116 -78.9095 117 -79.3851 118 -79.1627 119 -78.6804 120 -78.7532 121 -78.8254 122 -78.6638 123 -78.1720 124 -78.6417 125 -78.1870 126 -78.5039 127 -78.4332 128 -78.5474 129 -78.2108 130 -78.3473 131 -78.3861 132 -77.9540 133 -78.9201 134 -78.4410 135 -78.5517 136 -78.6945 137 -78.8479 138 -79.1627 139 -78.6638 140 -78.6417 141 -42.6298 142 -42.1919 143 -41.9569 144 -42.4428 145 -41.9835 146 -42.1774 147 -41.3720 148 -41.7210 149 -42.3159 150 -42.4503 151 -41.9146 152 -41.9949 153 -41.6492 154 -42.3905 155 -41.8711 156 -41.1541 157 -42.6298 158 -42.2773 159 -42.6047 160 -42.1919 161 -42.2127 162 -42.8382 163 -41.7415 164 -42.1633 165 -42.7875 166 -42.1991 167 -42.2247 168 -41.7214 169 -41.6780 170 -42.2397 171 -41.9569 172 -42.7141 173 -42.4428 174 -42.4147 175 -41.4491 176 -42.6692 177 -42.1324 178 -40.8677 179 -41.9835 180 -42.1774 181 -41.3720 182 -41.7588 183 -41.7210 184 -42.3159 185 -42.4503 186 -42.2155 187 -41.9146 188 -41.9949 189 -41.6492 190 -42.0366 191 -42.3905 192 -41.8711 193 -41.1541 194 -42.2677 195 -42.2773 196 -42.6047 197 -42.5680 198 -42.2127 199 -42.8382 200 -42.7597 201 -41.7415 202 -42.1633 203 -42.7875 204 -42.2025 205 -42.1991 206 -42.2247 207 -41.7214 208 -41.9539 209 -41.6780 210 -42.2071 211 -42.2397 212 -42.1962 213 -42.7141 214 -42.4147 215 -41.4491 216 -42.6692 217 -42.1324 218 -40.8677 219 -41.7588 220 -42.2155 221 -42.0366 222 -42.2677 223 -42.5680 224 -42.7597 225 -42.2025 226 -41.9539 227 -42.2071 228 -42.1962 229 -39.4034 230 -38.6721 231 -38.8641 232 -38.7507 233 -38.7667 234 -39.4034 235 -39.0731 236 -38.6721 237 -38.8063 238 -38.8641 239 -38.7507 240 -38.7667 241 -38.7931 242 -39.0731 243 -38.8063 244 -38.7931 245 -96.6595 246 -96.4772 247 -97.1202 248 -96.8088 249 -96.6852 250 -96.6595 251 -97.3841 252 -96.4772 253 -97.0983 254 -97.1202 255 -96.8088 256 -96.6852 257 -96.1139 258 -97.3841 259 -97.0983 260 -96.1139 E-fermi : -3.4239 XC(G=0): -4.2006 alpha+bet : -3.4415 Fermi energy: -3.4239171114 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1051 2.00000 2 -32.1051 2.00000 3 -31.7915 2.00000 4 -31.7915 2.00000 5 -31.5929 2.00000 6 -31.5929 2.00000 7 -31.5412 2.00000 8 -31.5412 2.00000 9 -31.5232 2.00000 10 -31.5232 2.00000 11 -31.4962 2.00000 12 -31.4962 2.00000 13 -31.4756 2.00000 14 -31.4756 2.00000 15 -31.3933 2.00000 16 -31.3933 2.00000 17 -27.3400 2.00000 18 -27.3400 2.00000 19 -27.3322 2.00000 20 -27.3322 2.00000 21 -27.2609 2.00000 22 -27.2609 2.00000 23 -27.1700 2.00000 24 -27.1700 2.00000 25 -27.0692 2.00000 26 -27.0692 2.00000 27 -26.9981 2.00000 28 -26.9980 2.00000 29 -26.4681 2.00000 30 -26.4681 2.00000 31 -26.4542 2.00000 32 -26.4542 2.00000 33 -24.0144 2.00000 34 -24.0144 2.00000 35 -23.8346 2.00000 36 -23.8346 2.00000 37 -23.7750 2.00000 38 -23.7749 2.00000 39 -23.6370 2.00000 40 -23.6360 2.00000 41 -23.5777 2.00000 42 -23.5766 2.00000 43 -23.5553 2.00000 44 -23.5543 2.00000 45 -23.5147 2.00000 46 -23.5119 2.00000 47 -23.4686 2.00000 48 -23.4663 2.00000 49 -23.4448 2.00000 50 -23.4442 2.00000 51 -23.4192 2.00000 52 -23.4171 2.00000 53 -23.4085 2.00000 54 -23.4040 2.00000 55 -23.3938 2.00000 56 -23.3927 2.00000 57 -23.3738 2.00000 58 -23.3734 2.00000 59 -23.3380 2.00000 60 -23.3369 2.00000 61 -23.2945 2.00000 62 -23.2944 2.00000 63 -23.2844 2.00000 64 -23.2844 2.00000 65 -23.2305 2.00000 66 -23.2304 2.00000 67 -23.2000 2.00000 68 -23.2000 2.00000 69 -23.1588 2.00000 70 -23.1585 2.00000 71 -23.1295 2.00000 72 -23.1282 2.00000 73 -23.1169 2.00000 74 -23.1166 2.00000 75 -23.1059 2.00000 76 -23.1057 2.00000 77 -23.0841 2.00000 78 -23.0839 2.00000 79 -23.0563 2.00000 80 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0.008842 6.11576 12.96270 10.76044 0.011467 0.020852 -0.043449 1.64284 11.60394 11.58351 -0.011671 -0.001662 0.045183 1.31633 11.67900 13.11158 0.013304 0.005481 -0.007862 7.01162 7.19428 11.25109 0.004199 -0.009527 0.000787 0.78206 18.23661 14.11370 -0.005778 -0.026404 -0.009250 7.02832 0.38595 20.44467 0.011622 0.012397 -0.024014 7.73475 8.48784 11.81965 -0.007550 -0.016161 0.008692 0.00469 16.93668 13.64743 -0.008354 -0.017140 0.002100 7.46843 1.89166 20.88319 0.055724 0.006801 0.037011 2.66885 7.80765 16.52708 0.006072 0.019267 -0.000729 5.10418 17.60688 8.83961 -0.039029 0.013805 0.034397 2.49481 5.49606 19.71402 0.008186 0.013212 -0.001921 1.41045 8.08047 17.39615 -0.002340 -0.002043 0.026248 6.52829 17.27033 8.32125 0.003635 -0.015497 0.005800 1.32815 5.33505 20.70020 0.048653 0.004062 -0.005300 8.73445 0.34065 10.53615 -0.037099 0.035600 0.008842 7.53564 10.74466 13.42055 -0.010267 -0.012093 0.020649 -0.84657 14.98297 11.23358 0.007005 0.005206 0.032241 7.17032 0.22974 10.76044 0.011467 0.020852 -0.043449 5.99953 10.87396 13.53079 -0.008367 0.005160 0.022508 0.04530 14.04543 12.19381 0.005980 0.043759 0.050103 1.07833 8.52926 11.77328 -0.005520 -0.002746 0.006383 6.68414 17.11091 13.83014 0.008730 -0.002055 -0.003800 0.46282 1.09986 21.16696 0.029161 0.034507 -0.003786 1.27806 8.39157 13.31073 0.007929 0.007775 0.004226 6.35901 16.99025 12.30194 0.001102 -0.008032 -0.009182 0.80024 2.53808 20.63282 0.013153 0.009775 0.017388 2.29959 8.23005 9.13335 -0.008897 -0.018768 -0.011922 3.12217 7.16523 8.31628 -0.017369 -0.001840 -0.014858 0.58828 24.33690 11.58351 -0.011671 -0.001662 0.045183 5.76731 14.30284 13.67100 0.015172 0.018645 0.023884 0.26177 24.41196 13.11158 0.013304 0.005481 -0.007862 6.20004 12.80401 13.90023 0.014580 0.003289 -0.054017 5.03112 19.17772 18.41431 -0.023182 0.006808 0.009044 -0.00770 21.53106 19.59043 -0.028018 -0.005537 -0.004056 4.76319 20.74835 18.49617 -0.013496 -0.009252 -0.007454 0.17153 19.93585 19.96422 -0.001494 -0.044714 -0.007743 5.95706 19.92723 11.25109 0.004199 -0.009527 0.000787 1.83662 5.50365 14.11370 -0.005778 -0.026404 -0.009250 5.97376 13.11891 20.44467 0.011622 0.012397 -0.024014 0.55959 14.95938 17.74818 0.015648 -0.007395 -0.022965 6.68019 21.22079 11.81965 -0.007550 -0.016161 0.008692 1.05925 4.20373 13.64743 -0.008354 -0.017140 0.002100 6.41387 14.62462 20.88319 0.055724 0.006801 0.037011 -0.23590 14.35250 16.50308 0.016056 0.007692 0.020878 1.61429 20.54061 16.52708 0.006072 0.019267 -0.000729 6.15874 4.87393 8.83961 -0.039029 0.013805 0.034397 1.44025 18.22902 19.71402 0.008186 0.013212 -0.001921 4.81529 10.39312 18.29681 -0.005507 -0.006711 -0.000755 0.35589 20.81342 17.39615 -0.002340 -0.002043 0.026248 7.58284 4.53737 8.32125 0.003635 -0.015497 0.005800 0.27359 18.06800 20.70020 0.048653 0.004062 -0.005300 6.27602 9.87407 18.43856 0.001746 -0.011795 0.009448 6.48108 23.47761 13.42055 -0.010267 -0.012093 0.020649 0.20799 2.25002 11.23358 0.007005 0.005206 0.032241 -0.48579 11.67618 15.48448 -0.016979 0.015021 -0.030007 4.94497 23.60692 13.53079 -0.008367 0.005160 0.022508 1.09985 1.31247 12.19381 0.005980 0.043759 0.050103 0.67285 12.66963 15.06579 -0.032382 -0.046883 0.000976 0.02377 21.26222 11.77328 -0.005520 -0.002746 0.006383 7.73869 4.37796 13.83014 0.008730 -0.002055 -0.003800 -0.59174 13.83282 21.16696 0.029161 0.034507 -0.003786 6.57209 14.59178 16.72761 -0.020087 0.012635 0.002045 0.22350 21.12453 13.31073 0.007929 0.007775 0.004226 7.41356 4.25730 12.30194 0.001102 -0.008032 -0.009182 -0.25432 15.27103 20.63282 0.013153 0.009775 0.017388 6.16983 13.08051 16.95646 0.000468 0.017529 0.002542 1.24503 20.96300 9.13335 -0.008897 -0.018768 -0.011922 5.03843 17.53560 16.86408 0.007002 -0.020885 -0.016701 2.06761 19.89819 8.31628 -0.017369 -0.001840 -0.014858 3.59485 18.08213 17.18484 0.000652 -0.009387 0.012119 6.82187 1.56988 13.67100 0.015172 0.018645 0.023884 7.25459 0.07105 13.90023 0.014580 0.003289 -0.054017 6.08568 6.44477 18.41431 -0.023182 0.006808 0.009044 1.04686 8.79811 19.59043 -0.028018 -0.005537 -0.004056 5.81775 8.01540 18.49617 -0.013496 -0.009252 -0.007454 1.22609 7.20290 19.96422 -0.001494 -0.044714 -0.007743 1.61414 2.22642 17.74818 0.015648 -0.007395 -0.022965 0.81865 1.61954 16.50308 0.016056 0.007692 0.020878 3.76073 23.12607 18.29681 -0.005507 -0.006711 -0.000755 5.22146 22.60702 18.43856 0.001746 -0.011795 0.009448 -1.54035 24.40913 15.48448 -0.016979 0.015021 -0.030007 -0.38171 25.40259 15.06579 -0.032382 -0.046883 0.000976 7.62665 1.85882 16.72761 -0.020087 0.012635 0.002045 7.22439 0.34755 16.95646 0.000468 0.017529 0.002542 6.09299 4.80265 16.86408 0.007002 -0.020885 -0.016701 4.64940 5.34918 17.18484 0.000652 -0.009387 0.012119 -0.61650 7.88995 9.16840 -0.036034 0.020583 -0.008452 4.77544 9.90564 10.30962 -0.007606 0.006459 0.008692 5.82565 6.67528 14.08198 0.002454 -0.003768 0.007028 1.93526 18.94231 11.29122 -0.000679 -0.009061 -0.000126 5.72359 2.59416 18.84846 0.012941 -0.000954 0.011644 -1.67106 20.62290 9.16840 -0.036034 0.020583 -0.008452 -0.79945 17.44717 16.69377 0.000608 -0.005865 -0.015723 3.72088 22.63860 10.30962 -0.007606 0.006459 0.008692 2.79582 15.68295 15.34850 -0.000196 -0.000056 -0.003297 4.77109 19.40823 14.08198 0.002454 -0.003768 0.007028 2.98982 6.20935 11.29122 -0.000679 -0.009061 -0.000126 4.66903 15.32711 18.84846 0.012941 -0.000954 0.011644 1.77531 12.72353 19.00771 0.013407 -0.018031 -0.001940 0.25511 4.71422 16.69377 0.000608 -0.005865 -0.015723 3.85038 2.94999 15.34850 -0.000196 -0.000056 -0.003297 2.82987 -0.00943 19.00771 0.013407 -0.018031 -0.001940 1.63688 9.80659 10.32559 0.000999 -0.016573 -0.004615 7.75686 10.38687 11.19570 -0.002278 0.000628 0.000181 3.11511 6.00019 15.62424 -0.001799 -0.005159 -0.011576 4.70008 19.63848 9.64407 0.009789 0.017147 -0.002622 2.80083 3.58916 18.38770 -0.002769 -0.000590 -0.014991 0.58232 22.53955 10.32559 0.000999 -0.016573 -0.004615 5.97500 16.21952 15.51554 -0.004435 -0.015478 0.002586 6.70231 23.11982 11.19570 -0.002278 0.000628 0.000181 -0.15346 14.96764 14.49368 -0.008592 -0.033713 -0.005354 2.06055 18.73314 15.62424 -0.001799 -0.005159 -0.011576 5.75464 6.90552 9.64407 0.009789 0.017147 -0.002622 1.74627 16.32211 18.38770 -0.002769 -0.000590 -0.014991 4.49146 11.93225 19.97795 -0.000969 0.016801 -0.017448 7.02956 3.48657 15.51554 -0.004435 -0.015478 0.002586 0.90110 2.23468 14.49368 -0.008592 -0.033713 -0.005354 3.43690 24.66520 19.97795 -0.000969 0.016801 -0.017448 ----------------------------------------------------------------------------------- total drift: -0.092136 -0.130946 0.279299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4904980842 eV energy without entropy= -1371.4904980842 energy(sigma->0) = -1371.49049808 d Force = 0.1005668E-01[ 0.602E-02, 0.141E-01] d Energy = 0.1004295E-01 0.137E-04 d Force = 0.6703573E+01[ 0.676E+01, 0.664E+01] d Ewald = 0.6703589E+01-0.168E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010043 1 .order -0.010057 -0.014097 -0.006017 (g-gl).g = 0.276E-01 g.g = 0.315E-01 gl.gl = 0.417E-01 g(Force) = 0.315E-01 g(Stress)= 0.000E+00 ortho =-0.211E-02 gamma = 0.66212 trial = 0.46893 opt step = 0.81809 (harmonic = 0.81809) maximal distance =0.01257632 next E = -1371.492752 (d E = -0.01230) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3577308E-02 (-0.3147414E+00) number of electron 1119.9999988 magnetization augmentation part 70.0866098 magnetization free energy = -0.135055106538E+04 energy without entropy= -0.135055106538E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.6733675E-02 (-0.7427151E-02) number of electron 1119.9999988 magnetization augmentation part 70.0856706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8738 0.8738 free energy = -0.135055779906E+04 energy without entropy= -0.135055779906E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3525601E-03 (-0.1459671E-03) number of electron 1119.9999988 magnetization augmentation part 70.0858391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 1.0482 1.8711 free energy = -0.135055744650E+04 energy without entropy= -0.135055744650E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.8651392E-04 (-0.1403630E-03) number of electron 1119.9999988 magnetization augmentation part 70.0864438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 2.1323 0.9308 0.9308 free energy = -0.135055735998E+04 energy without entropy= -0.135055735998E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.4638627E-05 (-0.2366027E-04) number of electron 1119.9999988 magnetization augmentation part 70.0864438 magnetization free energy = -0.135055736462E+04 energy without entropy= -0.135055736462E+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 -43.4461 2 -42.8148 3 -43.4461 4 -42.8261 5 -42.9970 6 -42.9369 7 -42.7800 8 -42.8148 9 -42.5956 10 -42.8261 11 -42.9970 12 -43.0342 13 -42.9369 14 -42.7800 15 -42.5956 16 -43.0342 17 -98.1229 18 -98.9140 19 -98.8254 20 -98.0901 21 -98.1229 22 -98.6791 23 -98.8915 24 -98.9140 25 -98.8254 26 -98.0901 27 -98.9098 28 -98.6791 29 -98.8915 30 -98.6035 31 -98.9098 32 -98.6035 33 -77.7199 34 -77.9380 35 -77.9455 36 -77.2726 37 -78.8838 38 -77.7199 39 -78.2270 40 -78.5493 41 -78.3945 42 -78.5402 43 -77.6051 44 -78.4298 45 -78.5079 46 -77.4097 47 -78.5684 48 -78.1127 49 -77.9398 50 -77.9380 51 -78.3988 52 -78.4697 53 -77.9455 54 -78.3662 55 -78.6656 56 -78.4693 57 -78.4144 58 -77.7819 59 -77.2726 60 -78.0212 61 -78.2224 62 -78.7626 63 -78.6960 64 -78.9000 65 -78.6164 66 -78.6241 67 -78.5279 68 -77.9198 69 -78.8838 70 -78.9052 71 -79.3792 72 -78.6838 73 -78.7545 74 -78.8254 75 -78.1787 76 -78.2270 77 -78.5493 78 -78.1841 79 -78.3945 80 -78.5402 81 -77.6051 82 -78.5085 83 -78.4298 84 -78.5079 85 -77.4097 86 -78.4420 87 -78.5684 88 -78.1127 89 -77.9398 90 -78.5450 91 -78.3988 92 -78.4697 93 -78.2031 94 -78.3662 95 -78.6656 96 -78.3539 97 -78.4693 98 -78.4144 99 -77.7819 100 -78.3850 101 -78.0212 102 -78.2224 103 -77.9547 104 -78.7626 105 -78.9171 106 -78.4333 107 -78.5514 108 -78.6960 109 -78.9000 110 -78.6164 111 -78.7028 112 -78.6241 113 -78.5279 114 -77.9198 115 -78.8495 116 -78.9052 117 -79.3792 118 -79.1548 119 -78.6838 120 -78.7545 121 -78.8254 122 -78.6747 123 -78.1787 124 -78.6461 125 -78.1841 126 -78.5085 127 -78.4420 128 -78.5450 129 -78.2031 130 -78.3539 131 -78.3850 132 -77.9547 133 -78.9171 134 -78.4333 135 -78.5514 136 -78.7028 137 -78.8495 138 -79.1548 139 -78.6747 140 -78.6461 141 -42.6288 142 -42.1939 143 -41.9620 144 -42.4471 145 -41.9798 146 -42.1705 147 -41.3803 148 -41.7192 149 -42.3255 150 -42.4575 151 -41.9129 152 -42.0110 153 -41.6432 154 -42.3917 155 -41.8765 156 -41.1369 157 -42.6288 158 -42.2641 159 -42.6024 160 -42.1939 161 -42.2083 162 -42.8409 163 -41.7458 164 -42.1540 165 -42.7831 166 -42.2061 167 -42.2265 168 -41.7244 169 -41.6771 170 -42.2377 171 -41.9620 172 -42.7209 173 -42.4471 174 -42.3982 175 -41.4366 176 -42.6681 177 -42.1356 178 -40.8763 179 -41.9798 180 -42.1705 181 -41.3803 182 -41.7743 183 -41.7192 184 -42.3255 185 -42.4575 186 -42.2230 187 -41.9129 188 -42.0110 189 -41.6432 190 -42.0361 191 -42.3917 192 -41.8765 193 -41.1369 194 -42.2726 195 -42.2641 196 -42.6024 197 -42.5503 198 -42.2083 199 -42.8409 200 -42.7469 201 -41.7458 202 -42.1540 203 -42.7831 204 -42.2231 205 -42.2061 206 -42.2265 207 -41.7244 208 -41.9596 209 -41.6771 210 -42.2176 211 -42.2377 212 -42.2016 213 -42.7209 214 -42.3982 215 -41.4366 216 -42.6681 217 -42.1356 218 -40.8763 219 -41.7743 220 -42.2230 221 -42.0361 222 -42.2726 223 -42.5503 224 -42.7469 225 -42.2231 226 -41.9596 227 -42.2176 228 -42.2016 229 -39.4060 230 -38.6734 231 -38.8675 232 -38.7515 233 -38.7658 234 -39.4060 235 -39.0767 236 -38.6734 237 -38.8109 238 -38.8675 239 -38.7515 240 -38.7658 241 -38.7938 242 -39.0767 243 -38.8109 244 -38.7938 245 -96.6589 246 -96.4812 247 -97.1233 248 -96.8096 249 -96.6866 250 -96.6589 251 -97.3870 252 -96.4812 253 -97.1028 254 -97.1233 255 -96.8096 256 -96.6866 257 -96.1106 258 -97.3870 259 -97.1028 260 -96.1106 E-fermi : -3.4226 XC(G=0): -4.1999 alpha+bet : -3.4415 Fermi energy: -3.4225552687 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1076 2.00000 2 -32.1076 2.00000 3 -31.7952 2.00000 4 -31.7952 2.00000 5 -31.5963 2.00000 6 -31.5963 2.00000 7 -31.5456 2.00000 8 -31.5456 2.00000 9 -31.5240 2.00000 10 -31.5240 2.00000 11 -31.4954 2.00000 12 -31.4954 2.00000 13 -31.4764 2.00000 14 -31.4764 2.00000 15 -31.3946 2.00000 16 -31.3946 2.00000 17 -27.3440 2.00000 18 -27.3440 2.00000 19 -27.3399 2.00000 20 -27.3399 2.00000 21 -27.2628 2.00000 22 -27.2628 2.00000 23 -27.1779 2.00000 24 -27.1779 2.00000 25 -27.0748 2.00000 26 -27.0747 2.00000 27 -27.0039 2.00000 28 -27.0039 2.00000 29 -26.4597 2.00000 30 -26.4597 2.00000 31 -26.4580 2.00000 32 -26.4580 2.00000 33 -24.0117 2.00000 34 -24.0117 2.00000 35 -23.8239 2.00000 36 -23.8239 2.00000 37 -23.7692 2.00000 38 -23.7691 2.00000 39 -23.6376 2.00000 40 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10.75778 0.001739 0.019864 -0.040307 1.64151 11.60399 11.58672 -0.006365 -0.003785 0.020056 1.31609 11.67952 13.11251 0.007129 0.002674 0.021754 7.01111 7.19344 11.24975 0.010869 -0.009147 0.007243 0.78332 18.23745 14.11359 -0.027323 -0.035690 -0.031986 7.03039 0.39019 20.44520 -0.021433 -0.003198 -0.016197 7.73417 8.48705 11.81887 -0.006269 -0.025292 0.011216 0.00545 16.93785 13.64745 -0.012103 -0.030686 0.000832 7.47253 1.89606 20.88159 0.017927 0.065957 0.071159 2.66998 7.80788 16.52778 -0.000407 0.026639 0.006617 5.10549 17.60645 8.83951 -0.062951 0.045904 0.045955 2.49523 5.49518 19.71523 0.006870 0.019351 0.001951 1.41119 8.07961 17.39712 -0.003141 -0.003128 0.027386 6.52888 17.26918 8.32118 0.002826 -0.013218 0.005566 1.32709 5.33497 20.70024 0.076733 0.030027 -0.013671 8.73425 0.34216 10.53850 -0.035751 0.038027 0.007402 7.53238 10.74331 13.41597 -0.021230 -0.007692 0.031977 -0.84808 14.98373 11.23185 -0.001566 0.011522 0.046443 7.17019 0.22833 10.75778 0.001739 0.019864 -0.040307 5.99678 10.87531 13.53221 -0.016897 0.001575 0.018835 0.04375 14.04919 12.19690 0.000889 0.040228 0.083346 1.07795 8.52929 11.77303 -0.005431 -0.001052 0.000865 6.68426 17.11066 13.83046 0.015383 0.014167 -0.034859 0.46241 1.10017 21.16559 0.032116 0.040107 -0.008018 1.27756 8.39220 13.30981 0.013309 0.013884 0.020330 6.35885 16.99005 12.30197 0.001578 -0.007224 -0.012036 0.80365 2.53752 20.63114 0.008322 0.010422 0.020871 2.29756 8.23073 9.13365 -0.015555 -0.033113 -0.010633 3.11525 7.16524 8.31287 -0.046908 -0.003536 0.000975 0.58695 24.33695 11.58672 -0.006365 -0.003785 0.020056 5.76658 14.30371 13.67012 0.023595 0.042356 0.038174 0.26153 24.41247 13.11251 0.007129 0.002674 0.021754 6.20348 12.80423 13.89677 -0.014097 0.039157 -0.080734 5.02996 19.17841 18.41346 -0.016297 0.024972 0.021494 -0.00917 21.53017 19.59143 -0.025799 -0.009628 -0.002153 4.76288 20.74916 18.49623 -0.035031 0.015543 -0.018164 0.17119 19.93509 19.96405 0.022153 -0.063745 0.001483 5.95655 19.92640 11.24975 0.010869 -0.009147 0.007243 1.83788 5.50450 14.11359 -0.027323 -0.035690 -0.031986 5.97583 13.12315 20.44520 -0.021433 -0.003198 -0.016197 0.56129 14.95821 17.74666 0.029475 0.014502 -0.007887 6.67961 21.22001 11.81887 -0.006269 -0.025292 0.011216 1.06001 4.20490 13.64745 -0.012103 -0.030686 0.000832 6.41797 14.62901 20.88159 0.017927 0.065957 0.071159 -0.23454 14.35291 16.50260 0.012706 0.003544 0.019540 1.61543 20.54084 16.52778 -0.000407 0.026639 0.006617 6.16005 4.87349 8.83951 -0.062951 0.045904 0.045955 1.44067 18.22813 19.71523 0.006870 0.019351 0.001951 4.81589 10.39543 18.29412 0.001404 -0.015764 -0.001061 0.35663 20.81256 17.39712 -0.003141 -0.003128 0.027386 7.58344 4.53623 8.32118 0.002826 -0.013218 0.005566 0.27253 18.06793 20.70024 0.076733 0.030027 -0.013671 6.27615 9.87537 18.43798 0.009179 -0.013393 0.021447 6.47782 23.47626 13.41597 -0.021230 -0.007692 0.031977 0.20648 2.25078 11.23185 -0.001566 0.011522 0.046443 -0.49002 11.67033 15.48456 0.014653 0.009785 -0.039675 4.94222 23.60827 13.53221 -0.016897 0.001575 0.018835 1.09830 1.31623 12.19690 0.000889 0.040228 0.083346 0.66306 12.67045 15.06776 -0.027592 -0.068495 -0.003721 0.02340 21.26225 11.77303 -0.005431 -0.001052 0.000865 7.73882 4.37770 13.83046 0.015383 0.014167 -0.034859 -0.59215 13.83313 21.16559 0.032116 0.040107 -0.008018 6.57189 14.59120 16.72867 -0.018383 0.047736 -0.020694 0.22300 21.12516 13.30981 0.013309 0.013884 0.020330 7.41341 4.25710 12.30197 0.001578 -0.007224 -0.012036 -0.25091 15.27047 20.63114 0.008322 0.010422 0.020871 6.17023 13.08111 16.95616 0.007711 0.020506 0.013717 1.24300 20.96369 9.13365 -0.015555 -0.033113 -0.010633 5.03816 17.53565 16.86619 0.022129 -0.028406 -0.035199 2.06070 19.89819 8.31287 -0.046908 -0.003536 0.000975 3.59493 18.08150 17.18719 -0.003752 -0.009293 0.010068 6.82114 1.57076 13.67012 0.023595 0.042356 0.038174 7.25803 0.07128 13.89677 -0.014097 0.039157 -0.080734 6.08452 6.44545 18.41346 -0.016297 0.024972 0.021494 1.04539 8.79721 19.59143 -0.025799 -0.009628 -0.002153 5.81744 8.01621 18.49623 -0.035031 0.015543 -0.018164 1.22574 7.20214 19.96405 0.022153 -0.063745 0.001483 1.61585 2.22526 17.74666 0.029475 0.014502 -0.007887 0.82002 1.61996 16.50260 0.012706 0.003544 0.019540 3.76133 23.12839 18.29412 0.001404 -0.015764 -0.001061 5.22159 22.60832 18.43798 0.009179 -0.013393 0.021447 -1.54458 24.40329 15.48456 0.014653 0.009785 -0.039675 -0.39150 25.40341 15.06776 -0.027592 -0.068495 -0.003721 7.62645 1.85825 16.72867 -0.018383 0.047736 -0.020694 7.22479 0.34816 16.95616 0.007711 0.020506 0.013717 6.09272 4.80269 16.86619 0.022129 -0.028406 -0.035199 4.64949 5.34855 17.18719 -0.003752 -0.009293 0.010068 -0.61663 7.89069 9.16696 -0.035720 0.015786 -0.002101 4.77618 9.90640 10.30950 -0.008475 0.006210 0.009609 5.82648 6.67505 14.08180 0.001379 -0.003092 0.007718 1.93468 18.94205 11.29056 0.003057 -0.008874 -0.000088 5.72354 2.59300 18.84833 0.013028 0.000252 0.016886 -1.67119 20.62364 9.16696 -0.035720 0.015786 -0.002101 -0.79809 17.44709 16.69292 -0.001173 -0.006136 -0.012931 3.72162 22.63936 10.30950 -0.008475 0.006210 0.009609 2.79667 15.68241 15.34847 -0.002413 -0.000645 -0.005043 4.77192 19.40800 14.08180 0.001379 -0.003092 0.007718 2.98924 6.20910 11.29056 0.003057 -0.008874 -0.000088 4.66898 15.32595 18.84833 0.013028 0.000252 0.016886 1.77604 12.72313 19.00724 0.015633 -0.018105 -0.000711 0.25647 4.71413 16.69292 -0.001173 -0.006136 -0.012931 3.85122 2.94946 15.34847 -0.002413 -0.000645 -0.005043 2.83060 -0.00982 19.00724 0.015633 -0.018105 -0.000711 1.63772 9.80745 10.32559 -0.000684 -0.017283 -0.002641 7.75822 10.38646 11.19667 -0.003506 -0.000639 0.001171 3.11624 6.00012 15.62433 -0.004130 -0.005929 -0.014001 4.70045 19.63851 9.64312 0.009118 0.018136 -0.001190 2.80066 3.58935 18.38750 0.000514 -0.000755 -0.015240 0.58317 22.54040 10.32559 -0.000684 -0.017283 -0.002641 5.97572 16.22130 15.51607 -0.005627 -0.016689 0.001786 6.70366 23.11942 11.19667 -0.003506 -0.000639 0.001171 -0.15311 14.96594 14.49178 -0.007209 -0.032402 0.003340 2.06168 18.73307 15.62433 -0.004130 -0.005929 -0.014001 5.75501 6.90555 9.64312 0.009118 0.018136 -0.001190 1.74610 16.32230 18.38750 0.000514 -0.000755 -0.015240 4.49439 11.93761 19.97538 -0.007020 0.011496 -0.019823 7.03028 3.48835 15.51607 -0.005627 -0.016689 0.001786 0.90145 2.23298 14.49178 -0.007209 -0.032402 0.003340 3.43983 24.67057 19.97538 -0.007020 0.011496 -0.019823 ----------------------------------------------------------------------------------- total drift: -0.081749 -0.098813 0.161138 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4925716979 eV energy without entropy= -1371.4925716979 energy(sigma->0) = -1371.49257170 d Force = 0.2020136E-02[-0.440E-03, 0.448E-02] d Energy = 0.2073614E-02-0.535E-04 d Force = 0.5069898E+01[ 0.510E+01, 0.504E+01] d Ewald = 0.5069905E+01-0.636E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.9478696E-04 (-0.5084710E+00) number of electron 1119.9999981 magnetization augmentation part 70.0890991 magnetization free energy = -0.135055726520E+04 energy without entropy= -0.135055726520E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1113259E-01 (-0.1214255E-01) number of electron 1119.9999981 magnetization augmentation part 70.0894010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9762 0.9762 free energy = -0.135056839779E+04 energy without entropy= -0.135056839779E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.6090720E-03 (-0.2446617E-03) number of electron 1119.9999981 magnetization augmentation part 70.0887065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4259 1.0686 1.7833 free energy = -0.135056778872E+04 energy without entropy= -0.135056778872E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1416950E-03 (-0.1628502E-03) number of electron 1119.9999981 magnetization augmentation part 70.0884173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 2.0608 0.9858 0.9858 free energy = -0.135056764702E+04 energy without entropy= -0.135056764702E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1247978E-04 (-0.2628869E-04) number of electron 1119.9999981 magnetization augmentation part 70.0884173 magnetization free energy = -0.135056765950E+04 energy without entropy= -0.135056765950E+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 -43.4394 2 -42.8113 3 -43.4394 4 -42.8300 5 -42.9964 6 -42.9360 7 -42.7857 8 -42.8113 9 -42.6002 10 -42.8300 11 -42.9964 12 -43.0367 13 -42.9360 14 -42.7857 15 -42.6002 16 -43.0367 17 -98.1155 18 -98.9139 19 -98.8217 20 -98.0901 21 -98.1155 22 -98.6772 23 -98.8915 24 -98.9139 25 -98.8217 26 -98.0901 27 -98.9127 28 -98.6772 29 -98.8915 30 -98.6079 31 -98.9127 32 -98.6079 33 -77.7114 34 -77.9279 35 -77.9345 36 -77.2782 37 -78.8825 38 -77.7114 39 -78.2345 40 -78.5474 41 -78.3918 42 -78.5490 43 -77.6124 44 -78.4406 45 -78.4910 46 -77.4179 47 -78.5726 48 -78.1148 49 -77.9239 50 -77.9279 51 -78.4073 52 -78.4888 53 -77.9345 54 -78.3678 55 -78.6563 56 -78.4566 57 -78.4093 58 -77.7802 59 -77.2782 60 -77.9930 61 -78.2119 62 -78.7652 63 -78.6927 64 -78.9000 65 -78.6101 66 -78.6258 67 -78.5298 68 -77.9292 69 -78.8825 70 -78.8977 71 -79.3683 72 -78.6774 73 -78.7526 74 -78.8311 75 -78.1825 76 -78.2345 77 -78.5474 78 -78.1958 79 -78.3918 80 -78.5490 81 -77.6124 82 -78.5046 83 -78.4406 84 -78.4910 85 -77.4179 86 -78.4421 87 -78.5726 88 -78.1148 89 -77.9239 90 -78.5604 91 -78.4073 92 -78.4888 93 -78.2180 94 -78.3678 95 -78.6563 96 -78.3452 97 -78.4566 98 -78.4093 99 -77.7802 100 -78.3896 101 -77.9930 102 -78.2119 103 -77.9508 104 -78.7652 105 -78.9155 106 -78.4280 107 -78.5520 108 -78.6927 109 -78.9000 110 -78.6101 111 -78.7100 112 -78.6258 113 -78.5298 114 -77.9292 115 -78.8582 116 -78.8977 117 -79.3683 118 -79.1472 119 -78.6774 120 -78.7526 121 -78.8311 122 -78.6803 123 -78.1825 124 -78.6456 125 -78.1958 126 -78.5046 127 -78.4421 128 -78.5604 129 -78.2180 130 -78.3452 131 -78.3896 132 -77.9508 133 -78.9155 134 -78.4280 135 -78.5520 136 -78.7100 137 -78.8582 138 -79.1472 139 -78.6803 140 -78.6456 141 -42.6414 142 -42.2016 143 -41.9674 144 -42.4466 145 -41.9756 146 -42.1817 147 -41.3941 148 -41.7197 149 -42.3167 150 -42.4435 151 -41.9193 152 -41.9936 153 -41.6485 154 -42.3877 155 -41.8872 156 -41.1575 157 -42.6414 158 -42.2537 159 -42.5991 160 -42.2016 161 -42.2035 162 -42.8198 163 -41.7416 164 -42.1578 165 -42.7878 166 -42.1952 167 -42.2171 168 -41.7257 169 -41.6827 170 -42.2501 171 -41.9674 172 -42.7067 173 -42.4466 174 -42.4126 175 -41.4325 176 -42.6784 177 -42.1236 178 -40.8720 179 -41.9756 180 -42.1817 181 -41.3941 182 -41.7788 183 -41.7197 184 -42.3167 185 -42.4435 186 -42.2417 187 -41.9193 188 -41.9936 189 -41.6485 190 -42.0458 191 -42.3877 192 -41.8872 193 -41.1575 194 -42.2789 195 -42.2537 196 -42.5991 197 -42.5328 198 -42.2035 199 -42.8198 200 -42.7576 201 -41.7416 202 -42.1578 203 -42.7878 204 -42.2234 205 -42.1952 206 -42.2171 207 -41.7257 208 -41.9667 209 -41.6827 210 -42.2092 211 -42.2501 212 -42.2034 213 -42.7067 214 -42.4126 215 -41.4325 216 -42.6784 217 -42.1236 218 -40.8720 219 -41.7788 220 -42.2417 221 -42.0458 222 -42.2789 223 -42.5328 224 -42.7576 225 -42.2234 226 -41.9667 227 -42.2092 228 -42.2034 229 -39.4060 230 -38.6702 231 -38.8631 232 -38.7422 233 -38.7657 234 -39.4060 235 -39.0773 236 -38.6702 237 -38.8163 238 -38.8631 239 -38.7422 240 -38.7657 241 -38.7963 242 -39.0773 243 -38.8163 244 -38.7963 245 -96.6519 246 -96.4796 247 -97.1175 248 -96.8074 249 -96.6910 250 -96.6519 251 -97.3892 252 -96.4796 253 -97.1083 254 -97.1175 255 -96.8074 256 -96.6910 257 -96.1097 258 -97.3892 259 -97.1083 260 -96.1097 E-fermi : -3.4201 XC(G=0): -4.1976 alpha+bet : -3.4415 Fermi energy: -3.4200902345 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1075 2.00000 2 -32.1075 2.00000 3 -31.7957 2.00000 4 -31.7957 2.00000 5 -31.5920 2.00000 6 -31.5920 2.00000 7 -31.5508 2.00000 8 -31.5508 2.00000 9 -31.5265 2.00000 10 -31.5265 2.00000 11 -31.4954 2.00000 12 -31.4954 2.00000 13 -31.4673 2.00000 14 -31.4673 2.00000 15 -31.3914 2.00000 16 -31.3914 2.00000 17 -27.3470 2.00000 18 -27.3470 2.00000 19 -27.3384 2.00000 20 -27.3384 2.00000 21 -27.2685 2.00000 22 -27.2685 2.00000 23 -27.1810 2.00000 24 -27.1810 2.00000 25 -27.0729 2.00000 26 -27.0728 2.00000 27 -27.0030 2.00000 28 -27.0030 2.00000 29 -26.4593 2.00000 30 -26.4593 2.00000 31 -26.4556 2.00000 32 -26.4556 2.00000 33 -23.9996 2.00000 34 -23.9996 2.00000 35 -23.8217 2.00000 36 -23.8217 2.00000 37 -23.7655 2.00000 38 -23.7654 2.00000 39 -23.6423 2.00000 40 -23.6414 2.00000 41 -23.5775 2.00000 42 -23.5765 2.00000 43 -23.5602 2.00000 44 -23.5593 2.00000 45 -23.5186 2.00000 46 -23.5163 2.00000 47 -23.4688 2.00000 48 -23.4672 2.00000 49 -23.4438 2.00000 50 -23.4427 2.00000 51 -23.4263 2.00000 52 -23.4261 2.00000 53 -23.4144 2.00000 54 -23.4120 2.00000 55 -23.3979 2.00000 56 -23.3975 2.00000 57 -23.3835 2.00000 58 -23.3824 2.00000 59 -23.3362 2.00000 60 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-0.002334 0.022668 2.49588 5.49444 19.71676 0.004671 0.022755 0.004862 1.41205 8.07849 17.39882 0.017074 0.006177 0.016382 6.52967 17.26753 8.32120 0.026938 0.004529 -0.003425 1.32718 5.33543 20.70004 0.044768 -0.002035 0.003150 8.73334 0.34473 10.54155 0.018426 0.008310 0.014934 7.52796 10.74150 13.41089 -0.013247 -0.011609 0.023391 -0.84998 14.98488 11.23056 -0.007001 0.018115 0.057707 7.17006 0.22694 10.75376 -0.027522 -0.000762 -0.025442 5.99308 10.87701 13.53430 -0.009727 -0.001296 0.017803 0.04185 14.05456 12.20223 -0.010771 0.059615 0.048293 1.07739 8.52931 11.77273 -0.005692 -0.003228 -0.005251 6.68469 17.11060 13.83021 0.013373 0.008421 -0.023243 0.46247 1.10129 21.16376 0.028720 0.030317 -0.001465 1.27719 8.39324 13.30904 0.004462 -0.004695 0.005209 6.35869 16.98967 12.30179 0.005420 0.001162 -0.000054 0.80801 2.53702 20.62943 0.009214 -0.018372 0.008854 2.29477 8.23098 9.13382 -0.016615 -0.014510 -0.000328 3.10586 7.16518 8.30867 -0.020020 -0.010629 -0.015246 0.58519 24.33695 11.59105 0.001938 -0.004037 -0.015187 5.76610 14.30556 13.66973 0.026822 -0.014525 0.024763 0.26137 24.41316 13.11406 0.009517 0.014785 0.037889 6.20747 12.80522 13.89101 0.022479 0.009634 -0.035229 5.02823 19.17971 18.41279 -0.012324 0.011873 0.021886 -0.01145 21.52888 19.59262 -0.001470 0.023124 -0.004117 4.76186 20.75044 18.49597 -0.012568 -0.009442 -0.003481 0.17117 19.93300 19.96388 0.015262 -0.048509 -0.000244 5.95613 19.92520 11.24821 0.010713 -0.009390 0.007035 1.83894 5.50489 14.11287 -0.000545 -0.015625 -0.002758 5.97800 13.12833 20.44556 -0.065113 -0.024801 -0.007629 0.56393 14.95703 17.74463 0.022882 0.013294 0.001604 6.67877 21.21858 11.81811 -0.003834 -0.018197 0.010447 1.06072 4.20579 13.64748 -0.005812 0.013456 -0.013085 6.42336 14.63564 20.88090 0.002966 0.050023 0.066951 -0.23263 14.35349 16.50237 -0.002342 0.001595 -0.022057 1.61682 20.54161 16.52875 0.005120 0.010336 -0.001054 6.16051 4.87379 8.84022 -0.022601 -0.002334 0.022668 1.44132 18.22739 19.71676 0.004671 0.022755 0.004862 4.81667 10.39801 18.29079 -0.002527 -0.012992 0.004712 0.35749 20.81145 17.39882 0.017074 0.006177 0.016382 7.58423 4.53457 8.32120 0.026938 0.004529 -0.003425 0.27262 18.06838 20.70004 0.044768 -0.002035 0.003150 6.27648 9.87673 18.43766 -0.009657 -0.015587 0.015163 6.47341 23.47446 13.41089 -0.013247 -0.011609 0.023391 0.20458 2.25193 11.23056 -0.007001 0.018115 0.057707 -0.49499 11.66329 15.48395 0.036669 0.002525 -0.041882 4.93852 23.60996 13.53430 -0.009727 -0.001296 0.017803 1.09641 1.32161 12.20223 -0.010771 0.059615 0.048293 0.65047 12.67022 15.07012 -0.001414 -0.007258 -0.010809 0.02284 21.26227 11.77273 -0.005692 -0.003228 -0.005251 7.73925 4.37765 13.83021 0.013373 0.008421 -0.023243 -0.59208 13.83424 21.16376 0.028720 0.030317 -0.001465 6.57131 14.59137 16.72960 -0.010297 0.041596 -0.008051 0.22263 21.12619 13.30904 0.004462 -0.004695 0.005209 7.41324 4.25672 12.30179 0.005420 0.001162 -0.000054 -0.24655 15.26998 20.62943 0.009214 -0.018372 0.008854 6.17086 13.08224 16.95605 -0.000174 -0.003780 0.011866 1.24021 20.96393 9.13382 -0.016615 -0.014510 -0.000328 5.03823 17.53519 16.86815 0.008390 -0.017364 -0.014940 2.05130 19.89813 8.30867 -0.020020 -0.010629 -0.015246 3.59496 18.08056 17.19028 -0.011234 -0.008514 0.005794 6.82066 1.57261 13.66973 0.026822 -0.014525 0.024763 7.26203 0.07227 13.89101 0.022479 0.009634 -0.035229 6.08278 6.44676 18.41279 -0.012324 0.011873 0.021886 1.04311 8.79593 19.59262 -0.001470 0.023124 -0.004117 5.81641 8.01749 18.49597 -0.012568 -0.009442 -0.003481 1.22572 7.20005 19.96388 0.015262 -0.048509 -0.000244 1.61849 2.22408 17.74463 0.022882 0.013294 0.001604 0.82193 1.62054 16.50237 -0.002342 0.001595 -0.022057 3.76211 23.13096 18.29079 -0.002527 -0.012992 0.004712 5.22192 22.60968 18.43766 -0.009657 -0.015587 0.015163 -1.54955 24.39625 15.48395 0.036669 0.002525 -0.041882 -0.40408 25.40318 15.07012 -0.001414 -0.007258 -0.010809 7.62587 1.85841 16.72960 -0.010297 0.041596 -0.008051 7.22542 0.34928 16.95605 -0.000174 -0.003780 0.011866 6.09279 4.80223 16.86815 0.008390 -0.017364 -0.014940 4.64952 5.34760 17.19028 -0.011234 -0.008514 0.005794 -0.61745 7.89189 9.16513 -0.034830 0.014381 0.002106 4.77693 9.90745 10.30953 -0.010053 0.000773 0.012630 5.82753 6.67470 14.08173 -0.003983 -0.003652 0.003883 1.93401 18.94158 11.28974 0.004521 -0.008239 0.000120 5.72372 2.59157 18.84847 0.011188 -0.001363 0.019447 -1.67200 20.62484 9.16513 -0.034830 0.014381 0.002106 -0.79642 17.44686 16.69163 -0.003830 -0.003453 -0.008366 3.72237 22.64040 10.30953 -0.010053 0.000773 0.012630 2.79767 15.68174 15.34833 -0.005119 0.002362 -0.005805 4.77297 19.40766 14.08173 -0.003983 -0.003652 0.003883 2.98857 6.20862 11.28974 0.004521 -0.008239 0.000120 4.66916 15.32452 18.84847 0.011188 -0.001363 0.019447 1.77721 12.72231 19.00664 0.015512 -0.018836 0.001108 0.25814 4.71391 16.69163 -0.003830 -0.003453 -0.008366 3.85223 2.94879 15.34833 -0.005119 0.002362 -0.005805 2.83177 -0.01064 19.00664 0.015512 -0.018836 0.001108 1.63875 9.80819 10.32553 -0.003848 -0.015425 -0.000223 7.75984 10.38595 11.19788 -0.005269 -0.001723 0.000816 3.11756 5.99992 15.62419 -0.002084 -0.006799 -0.010928 4.70108 19.63888 9.64191 0.009305 0.013753 -0.003965 2.80047 3.58956 18.38698 0.002930 -0.003049 -0.015556 0.58420 22.54115 10.32553 -0.003848 -0.015425 -0.000223 5.97650 16.22320 15.51675 -0.008308 -0.021639 0.005411 6.70528 23.11890 11.19788 -0.005269 -0.001723 0.000816 -0.15282 14.96325 14.48950 -0.004696 -0.026966 0.005783 2.06300 18.73287 15.62419 -0.002084 -0.006799 -0.010928 5.75564 6.90592 9.64191 0.009305 0.013753 -0.003965 1.74591 16.32252 18.38698 0.002930 -0.003049 -0.015556 4.49789 11.94445 19.97185 -0.014494 0.002721 -0.021761 7.03106 3.49024 15.51675 -0.008308 -0.021639 0.005411 0.90174 2.23030 14.48950 -0.004696 -0.026966 0.005783 3.44333 24.67741 19.97185 -0.014494 0.002721 -0.021761 ----------------------------------------------------------------------------------- total drift: -0.067442 0.002517 0.200095 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5010785046 eV energy without entropy= -1371.5010785046 energy(sigma->0) = -1371.50107850 d Force = 0.8498624E-02[ 0.363E-02, 0.134E-01] d Energy = 0.8506807E-02-0.818E-05 d Force = 0.1416784E+02[ 0.142E+02, 0.141E+02] d Ewald = 0.1416781E+02 0.298E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008507 1 .order -0.008499 -0.013367 -0.003630 (g-gl).g = 0.360E-01 g.g = 0.369E-01 gl.gl = 0.315E-01 g(Force) = 0.369E-01 g(Stress)= 0.000E+00 ortho =-0.126E-02 gamma = 1.14305 trial = 0.37725 opt step = 0.51789 (harmonic = 0.51789) maximal distance =0.00938739 next E = -1371.501747 (d E = -0.00918) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.3917795E-04 (-0.7059663E-01) number of electron 1119.9999976 magnetization augmentation part 70.0893697 magnetization free energy = -0.135056760785E+04 energy without entropy= -0.135056760785E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1564160E-02 (-0.1699227E-02) number of electron 1119.9999976 magnetization augmentation part 70.0895027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9958 0.9958 free energy = -0.135056917201E+04 energy without entropy= -0.135056917201E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.7576069E-04 (-0.3271508E-04) number of electron 1119.9999976 magnetization augmentation part 70.0895027 magnetization free energy = -0.135056909625E+04 energy without entropy= -0.135056909625E+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 -43.4367 2 -42.8096 3 -43.4367 4 -42.8310 5 -42.9958 6 -42.9359 7 -42.7874 8 -42.8096 9 -42.6017 10 -42.8310 11 -42.9958 12 -43.0375 13 -42.9359 14 -42.7874 15 -42.6017 16 -43.0375 17 -98.1134 18 -98.9134 19 -98.8210 20 -98.0904 21 -98.1134 22 -98.6759 23 -98.8907 24 -98.9134 25 -98.8210 26 -98.0904 27 -98.9145 28 -98.6759 29 -98.8907 30 -98.6088 31 -98.9145 32 -98.6088 33 -77.7089 34 -77.9230 35 -77.9327 36 -77.2797 37 -78.8815 38 -77.7089 39 -78.2377 40 -78.5472 41 -78.3909 42 -78.5529 43 -77.6150 44 -78.4434 45 -78.4853 46 -77.4217 47 -78.5738 48 -78.1154 49 -77.9178 50 -77.9230 51 -78.4100 52 -78.4949 53 -77.9327 54 -78.3675 55 -78.6525 56 -78.4513 57 -78.4068 58 -77.7794 59 -77.2797 60 -77.9832 61 -78.2072 62 -78.7667 63 -78.6910 64 -78.8999 65 -78.6092 66 -78.6266 67 -78.5305 68 -77.9330 69 -78.8815 70 -78.8939 71 -79.3640 72 -78.6748 73 -78.7520 74 -78.8341 75 -78.1833 76 -78.2377 77 -78.5472 78 -78.1998 79 -78.3909 80 -78.5529 81 -77.6150 82 -78.5026 83 -78.4434 84 -78.4853 85 -77.4217 86 -78.4432 87 -78.5738 88 -78.1154 89 -77.9178 90 -78.5667 91 -78.4100 92 -78.4949 93 -78.2221 94 -78.3675 95 -78.6525 96 -78.3430 97 -78.4513 98 -78.4068 99 -77.7794 100 -78.3917 101 -77.9832 102 -78.2072 103 -77.9481 104 -78.7667 105 -78.9148 106 -78.4261 107 -78.5518 108 -78.6910 109 -78.8999 110 -78.6092 111 -78.7115 112 -78.6266 113 -78.5305 114 -77.9330 115 -78.8609 116 -78.8939 117 -79.3640 118 -79.1436 119 -78.6748 120 -78.7520 121 -78.8341 122 -78.6828 123 -78.1833 124 -78.6462 125 -78.1998 126 -78.5026 127 -78.4432 128 -78.5667 129 -78.2221 130 -78.3430 131 -78.3917 132 -77.9481 133 -78.9148 134 -78.4261 135 -78.5518 136 -78.7115 137 -78.8609 138 -79.1436 139 -78.6828 140 -78.6462 141 -42.6458 142 -42.2046 143 -41.9683 144 -42.4471 145 -41.9744 146 -42.1867 147 -41.3995 148 -41.7190 149 -42.3111 150 -42.4412 151 -41.9216 152 -41.9853 153 -41.6503 154 -42.3860 155 -41.8913 156 -41.1661 157 -42.6458 158 -42.2505 159 -42.5988 160 -42.2046 161 -42.2022 162 -42.8129 163 -41.7397 164 -42.1592 165 -42.7888 166 -42.1901 167 -42.2135 168 -41.7252 169 -41.6851 170 -42.2512 171 -41.9683 172 -42.7013 173 -42.4471 174 -42.4184 175 -41.4316 176 -42.6817 177 -42.1197 178 -40.8707 179 -41.9744 180 -42.1867 181 -41.3995 182 -41.7801 183 -41.7190 184 -42.3111 185 -42.4412 186 -42.2489 187 -41.9216 188 -41.9853 189 -41.6503 190 -42.0490 191 -42.3860 192 -41.8913 193 -41.1661 194 -42.2805 195 -42.2505 196 -42.5988 197 -42.5292 198 -42.2022 199 -42.8129 200 -42.7610 201 -41.7397 202 -42.1592 203 -42.7888 204 -42.2225 205 -42.1901 206 -42.2135 207 -41.7252 208 -41.9692 209 -41.6851 210 -42.2051 211 -42.2512 212 -42.2035 213 -42.7013 214 -42.4184 215 -41.4316 216 -42.6817 217 -42.1197 218 -40.8707 219 -41.7801 220 -42.2489 221 -42.0490 222 -42.2805 223 -42.5292 224 -42.7610 225 -42.2225 226 -41.9692 227 -42.2051 228 -42.2035 229 -39.4056 230 -38.6686 231 -38.8612 232 -38.7387 233 -38.7658 234 -39.4056 235 -39.0772 236 -38.6686 237 -38.8178 238 -38.8612 239 -38.7387 240 -38.7658 241 -38.7974 242 -39.0772 243 -38.8178 244 -38.7974 245 -96.6493 246 -96.4788 247 -97.1157 248 -96.8063 249 -96.6923 250 -96.6493 251 -97.3891 252 -96.4788 253 -97.1101 254 -97.1157 255 -96.8063 256 -96.6923 257 -96.1085 258 -97.3891 259 -97.1101 260 -96.1085 E-fermi : -3.4208 XC(G=0): -4.1978 alpha+bet : -3.4415 Fermi energy: -3.4207502643 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1071 2.00000 2 -32.1071 2.00000 3 -31.7956 2.00000 4 -31.7956 2.00000 5 -31.5901 2.00000 6 -31.5901 2.00000 7 -31.5524 2.00000 8 -31.5524 2.00000 9 -31.5276 2.00000 10 -31.5276 2.00000 11 -31.4955 2.00000 12 -31.4955 2.00000 13 -31.4638 2.00000 14 -31.4638 2.00000 15 -31.3898 2.00000 16 -31.3898 2.00000 17 -27.3481 2.00000 18 -27.3481 2.00000 19 -27.3373 2.00000 20 -27.3373 2.00000 21 -27.2707 2.00000 22 -27.2707 2.00000 23 -27.1825 2.00000 24 -27.1825 2.00000 25 -27.0720 2.00000 26 -27.0719 2.00000 27 -27.0024 2.00000 28 -27.0024 2.00000 29 -26.4601 2.00000 30 -26.4600 2.00000 31 -26.4544 2.00000 32 -26.4544 2.00000 33 -23.9955 2.00000 34 -23.9955 2.00000 35 -23.8211 2.00000 36 -23.8211 2.00000 37 -23.7640 2.00000 38 -23.7639 2.00000 39 -23.6439 2.00000 40 -23.6430 2.00000 41 -23.5768 2.00000 42 -23.5758 2.00000 43 -23.5616 2.00000 44 -23.5608 2.00000 45 -23.5199 2.00000 46 -23.5178 2.00000 47 -23.4684 2.00000 48 -23.4670 2.00000 49 -23.4443 2.00000 50 -23.4431 2.00000 51 -23.4269 2.00000 52 -23.4268 2.00000 53 -23.4143 2.00000 54 -23.4123 2.00000 55 -23.3988 2.00000 56 -23.3982 2.00000 57 -23.3852 2.00000 58 -23.3839 2.00000 59 -23.3341 2.00000 60 -23.3332 2.00000 61 -23.3086 2.00000 62 -23.3086 2.00000 63 -23.3031 2.00000 64 -23.3030 2.00000 65 -23.2272 2.00000 66 -23.2272 2.00000 67 -23.2056 2.00000 68 -23.2053 2.00000 69 -23.1603 2.00000 70 -23.1601 2.00000 71 -23.1297 2.00000 72 -23.1283 2.00000 73 -23.1170 2.00000 74 -23.1166 2.00000 75 -23.1064 2.00000 76 -23.1061 2.00000 77 -23.0952 2.00000 78 -23.0949 2.00000 79 -23.0648 2.00000 80 -23.0638 2.00000 81 -23.0548 2.00000 82 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12.95938 10.75226 -0.038017 -0.008175 -0.019503 1.63909 11.60399 11.59267 0.005439 -0.003687 -0.027529 1.31587 11.68047 13.11463 0.011037 0.020038 0.042964 7.01052 7.19180 11.24764 0.010782 -0.009610 0.007004 0.78477 18.23799 14.11260 0.009238 -0.008296 0.007849 7.03337 0.39731 20.44570 -0.081296 -0.033319 -0.004483 7.73302 8.48509 11.81782 -0.002799 -0.014935 0.010170 0.00643 16.93907 13.64750 -0.003373 0.029082 -0.018028 7.47993 1.90515 20.88065 -0.002322 0.041975 0.064842 2.67190 7.80894 16.52912 0.007166 0.004328 -0.003903 5.10613 17.60685 8.84048 -0.007978 -0.019847 0.014291 2.49612 5.49416 19.71733 0.003991 0.024051 0.006031 1.41236 8.07807 17.39945 0.024296 0.009546 0.012196 6.52997 17.26691 8.32120 0.035141 0.010885 -0.006527 1.32721 5.33560 20.69997 0.033307 -0.013842 0.009212 8.73301 0.34568 10.54268 0.037889 -0.002258 0.018187 7.52632 10.74083 13.40900 -0.009401 -0.013269 0.019920 -0.85068 14.98531 11.23008 -0.008496 0.020074 0.061994 7.17001 0.22643 10.75226 -0.038017 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19.92476 11.24764 0.010782 -0.009610 0.007004 1.83933 5.50504 14.11260 0.009238 -0.008296 0.007849 5.97881 13.13027 20.44570 -0.081296 -0.033319 -0.004483 0.56492 14.95659 17.74388 0.020928 0.012964 0.005208 6.67846 21.21804 11.81782 -0.002799 -0.014935 0.010170 1.06099 4.20612 13.64750 -0.003373 0.029082 -0.018028 6.42537 14.63811 20.88065 -0.002322 0.041975 0.064842 -0.23192 14.35371 16.50228 -0.007874 0.001012 -0.037770 1.61734 20.54190 16.52912 0.007166 0.004328 -0.003903 6.16069 4.87390 8.84048 -0.007978 -0.019847 0.014291 1.44156 18.22712 19.71733 0.003991 0.024051 0.006031 4.81695 10.39897 18.28954 -0.004326 -0.012335 0.007543 0.35781 20.81103 17.39945 0.024296 0.009546 0.012196 7.58453 4.53396 8.32120 0.035141 0.010885 -0.006527 0.27265 18.06855 20.69997 0.033307 -0.013842 0.009212 6.27661 9.87723 18.43753 -0.016139 -0.016446 0.013170 6.47176 23.47379 13.40900 -0.009401 -0.013269 0.019920 0.20387 2.25236 11.23008 -0.008496 0.020074 0.061994 -0.49684 11.66067 15.48372 0.045810 0.000547 -0.042557 4.93714 23.61059 13.53508 -0.007257 -0.002546 0.017106 1.09570 1.32361 12.20422 -0.014949 0.066205 0.035580 0.64578 12.67014 15.07100 0.009039 0.016171 -0.013512 0.02263 21.26227 11.77262 -0.005593 -0.004070 -0.007389 7.73942 4.37762 13.83012 0.012702 0.006124 -0.018437 -0.59206 13.83466 21.16307 0.028129 0.026832 0.000484 6.57109 14.59143 16.72995 -0.007108 0.039128 -0.002867 0.22249 21.12658 13.30875 0.001629 -0.011358 0.000185 7.41318 4.25658 12.30172 0.007121 0.004309 0.004562 -0.24492 15.26979 20.62880 0.009320 -0.029345 0.004354 6.17110 13.08265 16.95601 -0.002569 -0.012431 0.011630 1.23917 20.96402 9.13389 -0.016593 -0.008998 0.002987 5.03825 17.53502 16.86888 0.003442 -0.013213 -0.006922 2.04780 19.89811 8.30711 -0.010383 -0.013567 -0.020317 3.59497 18.08020 17.19143 -0.013044 -0.008396 0.004747 6.82048 1.57329 13.66958 0.028103 -0.035724 0.020206 7.26351 0.07263 13.88887 0.035797 -0.001394 -0.017706 6.08214 6.44724 18.41254 -0.010578 0.006648 0.022113 1.04226 8.79545 19.59307 0.007997 0.035491 -0.004812 5.81603 8.01796 18.49587 -0.004271 -0.018274 0.001653 1.22572 7.19926 19.96382 0.013014 -0.042810 -0.000844 1.61948 2.22364 17.74388 0.020928 0.012964 0.005208 0.82264 1.62075 16.50228 -0.007874 0.001012 -0.037770 3.76240 23.13192 18.28954 -0.004326 -0.012335 0.007543 5.22205 22.61019 18.43753 -0.016139 -0.016446 0.013170 -1.55140 24.39362 15.48372 0.045810 0.000547 -0.042557 -0.40878 25.40309 15.07100 0.009039 0.016171 -0.013512 7.62565 1.85847 16.72995 -0.007108 0.039128 -0.002867 7.22566 0.34970 16.95601 -0.002569 -0.012431 0.011630 6.09281 4.80206 16.86888 0.003442 -0.013213 -0.006922 4.64953 5.34725 17.19143 -0.013044 -0.008396 0.004747 -0.61775 7.89234 9.16445 -0.034071 0.013880 0.003533 4.77722 9.90784 10.30954 -0.009391 0.000006 0.013562 5.82792 6.67457 14.08170 -0.003863 -0.003845 0.003859 1.93376 18.94140 11.28943 0.005984 -0.007905 0.000286 5.72379 2.59103 18.84852 0.011323 -0.002182 0.020114 -1.67231 20.62529 9.16445 -0.034071 0.013880 0.003533 -0.79580 17.44678 16.69115 -0.003663 -0.003026 -0.007655 3.72266 22.64079 10.30954 -0.009391 0.000006 0.013562 2.79804 15.68149 15.34829 -0.005326 0.001883 -0.006186 4.77337 19.40753 14.08170 -0.003863 -0.003845 0.003859 2.98832 6.20844 11.28943 0.005984 -0.007905 0.000286 4.66923 15.32399 18.84852 0.011323 -0.002182 0.020114 1.77765 12.72200 19.00642 0.015331 -0.019345 0.001087 0.25876 4.71382 16.69115 -0.003663 -0.003026 -0.007655 3.85260 2.94854 15.34829 -0.005326 0.001883 -0.006186 2.83221 -0.01095 19.00642 0.015331 -0.019345 0.001087 1.63914 9.80847 10.32551 -0.005195 -0.015187 0.000639 7.76044 10.38576 11.19833 -0.006115 -0.001866 0.000812 3.11805 5.99984 15.62414 -0.001725 -0.007211 -0.009507 4.70131 19.63902 9.64147 0.009383 0.012110 -0.004291 2.80039 3.58964 18.38678 0.004192 -0.004033 -0.014990 0.58458 22.54142 10.32551 -0.005195 -0.015187 0.000639 5.97680 16.22390 15.51700 -0.009096 -0.023814 0.006532 6.70588 23.11871 11.19833 -0.006115 -0.001866 0.000812 -0.15271 14.96225 14.48865 -0.003910 -0.025396 0.007412 2.06350 18.73280 15.62414 -0.001725 -0.007211 -0.009507 5.75587 6.90606 9.64147 0.009383 0.012110 -0.004291 1.74583 16.32260 18.38678 0.004192 -0.004033 -0.014990 4.49919 11.94700 19.97053 -0.017568 -0.001763 -0.021784 7.03136 3.49095 15.51700 -0.009096 -0.023814 0.006532 0.90185 2.22929 14.48865 -0.003910 -0.025396 0.007412 3.44463 24.67996 19.97053 -0.017568 -0.001763 -0.021784 ----------------------------------------------------------------------------------- total drift: -0.117972 0.064258 0.191489 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5018314694 eV energy without entropy= -1371.5018314694 energy(sigma->0) = -1371.50183147 d Force = 0.6629373E-03[-0.274E-04, 0.135E-02] d Energy = 0.7529648E-03-0.900E-04 d Force = 0.5308253E+01[ 0.532E+01, 0.530E+01] d Ewald = 0.5308252E+01 0.125E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1972063E-02 (-0.3026013E+00) number of electron 1119.9999969 magnetization augmentation part 70.0814707 magnetization free energy = -0.135057114407E+04 energy without entropy= -0.135057114407E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6306517E-02 (-0.7089183E-02) number of electron 1119.9999969 magnetization augmentation part 70.0851862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9588 0.9588 free energy = -0.135057745059E+04 energy without entropy= -0.135057745059E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4123091E-03 (-0.1655297E-03) number of electron 1119.9999969 magnetization augmentation part 70.0830249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 1.0583 1.8903 free energy = -0.135057703828E+04 energy without entropy= -0.135057703828E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1066087E-03 (-0.1099696E-03) number of electron 1119.9999969 magnetization augmentation part 70.0809164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 2.2327 0.9746 0.9746 free energy = -0.135057693167E+04 energy without entropy= -0.135057693167E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1095912E-04 (-0.2018661E-04) number of electron 1119.9999969 magnetization augmentation part 70.0809164 magnetization free energy = -0.135057694263E+04 energy without entropy= -0.135057694263E+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 -43.4397 2 -42.8117 3 -43.4397 4 -42.8286 5 -42.9992 6 -42.9346 7 -42.7804 8 -42.8117 9 -42.5977 10 -42.8286 11 -42.9992 12 -43.0324 13 -42.9346 14 -42.7804 15 -42.5977 16 -43.0324 17 -98.1062 18 -98.9110 19 -98.8244 20 -98.0910 21 -98.1062 22 -98.6779 23 -98.8942 24 -98.9110 25 -98.8244 26 -98.0910 27 -98.9120 28 -98.6779 29 -98.8942 30 -98.6106 31 -98.9120 32 -98.6106 33 -77.7221 34 -77.9116 35 -77.9303 36 -77.2586 37 -78.8808 38 -77.7221 39 -78.2256 40 -78.5546 41 -78.3906 42 -78.5544 43 -77.6098 44 -78.4382 45 -78.4922 46 -77.4127 47 -78.5664 48 -78.1095 49 -77.9340 50 -77.9116 51 -78.4092 52 -78.4821 53 -77.9303 54 -78.3568 55 -78.6573 56 -78.4531 57 -78.4159 58 -77.7725 59 -77.2586 60 -78.0050 61 -78.2140 62 -78.7593 63 -78.6949 64 -78.9049 65 -78.5915 66 -78.6260 67 -78.5269 68 -77.9438 69 -78.8808 70 -78.8867 71 -79.3585 72 -78.6727 73 -78.7570 74 -78.8352 75 -78.1868 76 -78.2256 77 -78.5546 78 -78.2007 79 -78.3906 80 -78.5544 81 -77.6098 82 -78.5044 83 -78.4382 84 -78.4922 85 -77.4127 86 -78.4392 87 -78.5664 88 -78.1095 89 -77.9340 90 -78.5585 91 -78.4092 92 -78.4821 93 -78.2159 94 -78.3568 95 -78.6573 96 -78.3383 97 -78.4531 98 -78.4159 99 -77.7725 100 -78.3939 101 -78.0050 102 -78.2140 103 -77.9563 104 -78.7593 105 -78.9089 106 -78.4256 107 -78.5493 108 -78.6949 109 -78.9049 110 -78.5915 111 -78.7085 112 -78.6260 113 -78.5269 114 -77.9438 115 -78.8639 116 -78.8867 117 -79.3585 118 -79.1366 119 -78.6727 120 -78.7570 121 -78.8352 122 -78.6810 123 -78.1868 124 -78.6439 125 -78.2007 126 -78.5044 127 -78.4392 128 -78.5585 129 -78.2159 130 -78.3383 131 -78.3939 132 -77.9563 133 -78.9089 134 -78.4256 135 -78.5493 136 -78.7085 137 -78.8639 138 -79.1366 139 -78.6810 140 -78.6439 141 -42.6343 142 -42.1959 143 -41.9583 144 -42.4384 145 -41.9791 146 -42.1947 147 -41.3670 148 -41.7269 149 -42.3260 150 -42.3985 151 -41.9224 152 -41.9814 153 -41.6663 154 -42.3884 155 -41.8774 156 -41.1852 157 -42.6343 158 -42.2406 159 -42.5846 160 -42.1959 161 -42.1897 162 -42.7947 163 -41.7356 164 -42.1762 165 -42.7891 166 -42.1861 167 -42.2176 168 -41.7342 169 -41.6936 170 -42.2648 171 -41.9583 172 -42.6994 173 -42.4384 174 -42.4131 175 -41.4301 176 -42.6704 177 -42.1166 178 -40.8571 179 -41.9791 180 -42.1947 181 -41.3670 182 -41.7684 183 -41.7269 184 -42.3260 185 -42.3985 186 -42.2436 187 -41.9224 188 -41.9814 189 -41.6663 190 -42.0550 191 -42.3884 192 -41.8774 193 -41.1852 194 -42.2848 195 -42.2406 196 -42.5846 197 -42.5388 198 -42.1897 199 -42.7947 200 -42.7492 201 -41.7356 202 -42.1762 203 -42.7891 204 -42.2156 205 -42.1861 206 -42.2176 207 -41.7342 208 -41.9732 209 -41.6936 210 -42.1994 211 -42.2648 212 -42.1989 213 -42.6994 214 -42.4131 215 -41.4301 216 -42.6704 217 -42.1166 218 -40.8571 219 -41.7684 220 -42.2436 221 -42.0550 222 -42.2848 223 -42.5388 224 -42.7492 225 -42.2156 226 -41.9732 227 -42.1994 228 -42.1989 229 -39.4058 230 -38.6654 231 -38.8617 232 -38.7391 233 -38.7629 234 -39.4058 235 -39.0776 236 -38.6654 237 -38.8196 238 -38.8617 239 -38.7391 240 -38.7629 241 -38.7991 242 -39.0776 243 -38.8196 244 -38.7991 245 -96.6453 246 -96.4778 247 -97.1136 248 -96.8053 249 -96.6954 250 -96.6453 251 -97.3894 252 -96.4778 253 -97.1134 254 -97.1136 255 -96.8053 256 -96.6954 257 -96.1151 258 -97.3894 259 -97.1134 260 -96.1151 E-fermi : -3.4240 XC(G=0): -4.1980 alpha+bet : -3.4415 Fermi energy: -3.4239673270 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1071 2.00000 2 -32.1071 2.00000 3 -31.7960 2.00000 4 -31.7960 2.00000 5 -31.5905 2.00000 6 -31.5905 2.00000 7 -31.5541 2.00000 8 -31.5541 2.00000 9 -31.5292 2.00000 10 -31.5292 2.00000 11 -31.4927 2.00000 12 -31.4927 2.00000 13 -31.4642 2.00000 14 -31.4642 2.00000 15 -31.3867 2.00000 16 -31.3867 2.00000 17 -27.3452 2.00000 18 -27.3452 2.00000 19 -27.3300 2.00000 20 -27.3300 2.00000 21 -27.2698 2.00000 22 -27.2698 2.00000 23 -27.1802 2.00000 24 -27.1802 2.00000 25 -27.0626 2.00000 26 -27.0626 2.00000 27 -26.9935 2.00000 28 -26.9935 2.00000 29 -26.4545 2.00000 30 -26.4545 2.00000 31 -26.4517 2.00000 32 -26.4517 2.00000 33 -23.9843 2.00000 34 -23.9843 2.00000 35 -23.8197 2.00000 36 -23.8197 2.00000 37 -23.7570 2.00000 38 -23.7569 2.00000 39 -23.6452 2.00000 40 -23.6443 2.00000 41 -23.5847 2.00000 42 -23.5838 2.00000 43 -23.5630 2.00000 44 -23.5621 2.00000 45 -23.5151 2.00000 46 -23.5128 2.00000 47 -23.4748 2.00000 48 -23.4733 2.00000 49 -23.4397 2.00000 50 -23.4388 2.00000 51 -23.4220 2.00000 52 -23.4216 2.00000 53 -23.4111 2.00000 54 -23.4092 2.00000 55 -23.3960 2.00000 56 -23.3960 2.00000 57 -23.3789 2.00000 58 -23.3782 2.00000 59 -23.3333 2.00000 60 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-0.027123 0.006632 2.49664 5.49412 19.71850 0.015210 0.010849 -0.011124 1.41343 8.07749 17.40086 0.015247 0.002638 0.014613 6.53120 17.26598 8.32108 0.012285 0.006345 0.000880 1.32792 5.33564 20.70001 -0.002787 -0.050703 0.025673 8.73312 0.34741 10.54514 0.005560 0.017847 0.009755 7.52309 10.73932 13.40589 -0.004002 -0.015268 0.016726 -0.85216 14.98650 11.23040 0.018013 0.003731 0.057765 7.16918 0.22531 10.74911 -0.029422 0.005792 -0.026892 5.98899 10.87876 13.53686 0.006114 -0.002468 0.027373 0.03954 14.06158 12.20860 -0.013934 0.075257 0.007856 1.07669 8.52925 11.77227 -0.007296 -0.006723 -0.006556 6.68540 17.11066 13.82958 0.003265 -0.016037 0.020196 0.46310 1.10299 21.16181 0.028809 0.021429 -0.001984 1.27682 8.39411 13.30822 0.000209 -0.012026 0.003142 6.35865 16.98935 12.30168 0.001474 -0.001815 0.003155 0.81284 2.53592 20.62770 0.006686 -0.011357 -0.001733 2.29147 8.23106 9.13406 -0.012872 0.021903 0.012928 3.09566 7.16485 8.30382 0.008189 -0.013390 -0.032025 0.58342 24.33687 11.59513 0.011505 0.016218 -0.014938 5.76614 14.30683 13.66970 0.029765 -0.029239 0.023786 0.26142 24.41429 13.11654 0.013113 0.027079 0.047419 6.21241 12.80624 13.88455 0.034127 0.001480 -0.015557 5.02617 19.18123 18.41251 -0.006030 -0.002614 0.021408 -0.01372 21.52821 19.59380 -0.013222 -0.001102 -0.002477 4.76068 20.75145 18.49572 0.005487 -0.022822 0.007041 0.17140 19.92994 19.96368 -0.013243 -0.011366 -0.008866 5.95588 19.92374 11.24672 -0.000421 -0.012881 -0.005841 1.84024 5.50515 14.11226 0.023538 0.001222 0.026095 5.97872 13.13319 20.44586 -0.025897 0.016988 -0.002295 0.56715 14.95603 17.74258 -0.002414 -0.009592 0.005592 6.67783 21.21677 11.81750 -0.001511 0.000759 0.006175 1.06142 4.20730 13.64717 -0.005435 0.009121 -0.013837 6.42905 14.64351 20.88145 0.018584 -0.018207 0.028780 -0.23075 14.35412 16.50138 -0.012537 -0.007116 -0.026737 1.61845 20.54251 16.52972 0.004860 0.001472 -0.003864 6.16086 4.87372 8.84125 0.003888 -0.027123 0.006632 1.44209 18.22708 19.71850 0.015210 0.010849 -0.011124 4.81740 10.40050 18.28738 -0.004107 -0.012729 0.006496 0.35887 20.81044 17.40086 0.015247 0.002638 0.014613 7.58576 4.53303 8.32108 0.012285 0.006345 0.000880 0.27337 18.06860 20.70001 -0.002787 -0.050703 0.025673 6.27652 9.87785 18.43756 -0.012166 -0.015370 0.015996 6.46853 23.47228 13.40589 -0.004002 -0.015268 0.016726 0.20240 2.25354 11.23040 0.018013 0.003731 0.057765 -0.49937 11.65581 15.48246 -0.024715 -0.007980 -0.011026 4.93444 23.61172 13.53686 0.006114 -0.002468 0.027373 1.09409 1.32862 12.20860 -0.013934 0.075257 0.007856 0.63726 12.67030 15.07237 0.007552 -0.003782 -0.017563 0.02213 21.26221 11.77227 -0.007296 -0.006723 -0.006556 7.73996 4.37770 13.82958 0.003265 -0.016037 0.020196 -0.59146 13.83595 21.16181 0.028809 0.021429 -0.001984 6.57055 14.59231 16.73054 -0.003059 0.022827 0.009838 0.22226 21.12707 13.30822 0.000209 -0.012026 0.003142 7.41321 4.25640 12.30168 0.001474 -0.001815 0.003155 -0.24172 15.26887 20.62770 0.006686 -0.011357 -0.001733 6.17148 13.08319 16.95616 -0.008237 -0.025563 0.004292 1.23691 20.96401 9.13406 -0.012872 0.021903 0.012928 5.03837 17.53444 16.87010 -0.005128 -0.006312 0.004260 2.04110 19.89781 8.30382 0.008189 -0.013390 -0.032025 3.59474 18.07939 17.19366 -0.000784 -0.011519 0.008770 6.82070 1.57387 13.66970 0.029765 -0.029239 0.023786 7.26697 0.07329 13.88455 0.034127 0.001480 -0.015557 6.08073 6.44827 18.41251 -0.006030 -0.002614 0.021408 1.04084 8.79526 19.59380 -0.013222 -0.001102 -0.002477 5.81524 8.01849 18.49572 0.005487 -0.022822 0.007041 1.22596 7.19698 19.96368 -0.013243 -0.011366 -0.008866 1.62171 2.22308 17.74258 -0.002414 -0.009592 0.005592 0.82381 1.62117 16.50138 -0.012537 -0.007116 -0.026737 3.76285 23.13346 18.28738 -0.004107 -0.012729 0.006496 5.22196 22.61081 18.43756 -0.012166 -0.015370 0.015996 -1.55393 24.38877 15.48246 -0.024715 -0.007980 -0.011026 -0.41730 25.40325 15.07237 0.007552 -0.003782 -0.017563 7.62511 1.85935 16.73054 -0.003059 0.022827 0.009838 7.22604 0.35023 16.95616 -0.008237 -0.025563 0.004292 6.09293 4.80149 16.87010 -0.005128 -0.006312 0.004260 4.64930 5.34643 17.19366 -0.000784 -0.011519 0.008770 -0.61898 7.89344 9.16326 -0.033098 0.011097 0.005846 4.77756 9.90856 10.30982 -0.012078 0.001848 0.008435 5.82858 6.67426 14.08173 -0.004002 -0.001674 0.007906 1.93341 18.94091 11.28887 0.006604 -0.006004 -0.001032 5.72414 2.59000 18.84901 0.013101 -0.002110 0.021571 -1.67354 20.62639 9.16326 -0.033098 0.011097 0.005846 -0.79472 17.44657 16.69012 -0.009987 -0.002468 -0.007055 3.72300 22.64152 10.30982 -0.012078 0.001848 0.008435 2.79863 15.68107 15.34808 -0.007129 0.000824 -0.010637 4.77402 19.40722 14.08173 -0.004002 -0.001674 0.007906 2.98797 6.20796 11.28887 0.006604 -0.006004 -0.001032 4.66958 15.32296 18.84901 0.013101 -0.002110 0.021571 1.77876 12.72106 19.00603 0.011112 -0.018433 -0.000138 0.25984 4.71361 16.69012 -0.009987 -0.002468 -0.007055 3.85319 2.94811 15.34808 -0.007129 0.000824 -0.010637 2.83332 -0.01190 19.00603 0.011112 -0.018433 -0.000138 1.63975 9.80868 10.32549 -0.007819 -0.013444 0.004525 7.76144 10.38537 11.19918 -0.008071 -0.002026 0.001329 3.11893 5.99957 15.62385 -0.000587 -0.006707 -0.007654 4.70192 19.63951 9.64055 0.007194 0.010279 -0.005218 2.80034 3.58971 18.38613 0.005271 -0.005608 -0.016244 0.58519 22.54164 10.32549 -0.007819 -0.013444 0.004525 5.97716 16.22475 15.51760 -0.011429 -0.025089 0.009367 6.70688 23.11832 11.19918 -0.008071 -0.002026 0.001329 -0.15258 14.95989 14.48722 -0.003018 -0.023492 0.009111 2.06437 18.73252 15.62385 -0.000587 -0.006707 -0.007654 5.75648 6.90655 9.64055 0.007194 0.010279 -0.005218 1.74578 16.32266 18.38613 0.005271 -0.005608 -0.016244 4.50126 11.95169 19.96767 -0.014638 -0.000204 -0.020075 7.03172 3.49179 15.51760 -0.011429 -0.025089 0.009367 0.90198 2.22694 14.48722 -0.003018 -0.023492 0.009111 3.44670 24.68465 19.96767 -0.014638 -0.000204 -0.020075 ----------------------------------------------------------------------------------- total drift: 0.052415 0.095731 0.234439 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5085896463 eV energy without entropy= -1371.5085896463 energy(sigma->0) = -1371.50858965 d Force = 0.6521932E-02[ 0.306E-02, 0.998E-02] d Energy = 0.6758177E-02-0.236E-03 d Force = 0.1955113E+02[ 0.196E+02, 0.195E+02] d Ewald = 0.1955113E+02-0.471E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006758 1 .order -0.006522 -0.009983 -0.003061 (g-gl).g = 0.237E-01 g.g = 0.248E-01 gl.gl = 0.369E-01 g(Force) = 0.248E-01 g(Stress)= 0.000E+00 ortho =-0.195E-03 gamma = 0.64287 trial = 0.40538 opt step = 0.58463 (harmonic = 0.58463) maximal distance =0.00778569 next E = -1371.509030 (d E = -0.00720) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.8616525E-04 (-0.5955330E-01) number of electron 1119.9999965 magnetization augmentation part 70.0783375 magnetization free energy = -0.135057684550E+04 energy without entropy= -0.135057684550E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1295806E-02 (-0.1442750E-02) number of electron 1119.9999965 magnetization augmentation part 70.0800677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9703 0.9703 free energy = -0.135057814131E+04 energy without entropy= -0.135057814131E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.8163384E-04 (-0.2993967E-04) number of electron 1119.9999965 magnetization augmentation part 70.0800677 magnetization free energy = -0.135057805968E+04 energy without entropy= -0.135057805968E+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 -43.4412 2 -42.8131 3 -43.4412 4 -42.8272 5 -43.0005 6 -42.9341 7 -42.7775 8 -42.8131 9 -42.5958 10 -42.8272 11 -43.0005 12 -43.0304 13 -42.9341 14 -42.7775 15 -42.5958 16 -43.0304 17 -98.1047 18 -98.9097 19 -98.8253 20 -98.0895 21 -98.1047 22 -98.6768 23 -98.8940 24 -98.9097 25 -98.8253 26 -98.0895 27 -98.9122 28 -98.6768 29 -98.8940 30 -98.6095 31 -98.9122 32 -98.6095 33 -77.7280 34 -77.9054 35 -77.9327 36 -77.2504 37 -78.8812 38 -77.7280 39 -78.2208 40 -78.5588 41 -78.3914 42 -78.5558 43 -77.6065 44 -78.4348 45 -78.4951 46 -77.4104 47 -78.5628 48 -78.1076 49 -77.9391 50 -77.9054 51 -78.4088 52 -78.4754 53 -77.9327 54 -78.3514 55 -78.6588 56 -78.4540 57 -78.4188 58 -77.7689 59 -77.2504 60 -78.0139 61 -78.2160 62 -78.7584 63 -78.6963 64 -78.9065 65 -78.5872 66 -78.6263 67 -78.5260 68 -77.9482 69 -78.8812 70 -78.8828 71 -79.3560 72 -78.6717 73 -78.7590 74 -78.8367 75 -78.1883 76 -78.2208 77 -78.5588 78 -78.2005 79 -78.3914 80 -78.5558 81 -77.6065 82 -78.5040 83 -78.4348 84 -78.4951 85 -77.4104 86 -78.4394 87 -78.5628 88 -78.1076 89 -77.9391 90 -78.5561 91 -78.4088 92 -78.4754 93 -78.2118 94 -78.3514 95 -78.6588 96 -78.3378 97 -78.4540 98 -78.4188 99 -77.7689 100 -78.3960 101 -78.0139 102 -78.2160 103 -77.9574 104 -78.7584 105 -78.9067 106 -78.4253 107 -78.5476 108 -78.6963 109 -78.9065 110 -78.5872 111 -78.7061 112 -78.6263 113 -78.5260 114 -77.9482 115 -78.8647 116 -78.8828 117 -79.3560 118 -79.1329 119 -78.6717 120 -78.7590 121 -78.8367 122 -78.6802 123 -78.1883 124 -78.6438 125 -78.2005 126 -78.5040 127 -78.4394 128 -78.5561 129 -78.2118 130 -78.3378 131 -78.3960 132 -77.9574 133 -78.9067 134 -78.4253 135 -78.5476 136 -78.7061 137 -78.8647 138 -79.1329 139 -78.6802 140 -78.6438 141 -42.6282 142 -42.1921 143 -41.9519 144 -42.4362 145 -41.9830 146 -42.1997 147 -41.3512 148 -41.7299 149 -42.3310 150 -42.3843 151 -41.9226 152 -41.9793 153 -41.6722 154 -42.3896 155 -41.8721 156 -41.1941 157 -42.6282 158 -42.2373 159 -42.5798 160 -42.1921 161 -42.1849 162 -42.7890 163 -41.7344 164 -42.1847 165 -42.7872 166 -42.1846 167 -42.2200 168 -41.7370 169 -41.6987 170 -42.2666 171 -41.9519 172 -42.6994 173 -42.4362 174 -42.4101 175 -41.4298 176 -42.6633 177 -42.1159 178 -40.8501 179 -41.9830 180 -42.1997 181 -41.3512 182 -41.7624 183 -41.7299 184 -42.3310 185 -42.3843 186 -42.2413 187 -41.9226 188 -41.9793 189 -41.6722 190 -42.0563 191 -42.3896 192 -41.8721 193 -41.1941 194 -42.2858 195 -42.2373 196 -42.5798 197 -42.5486 198 -42.1849 199 -42.7890 200 -42.7420 201 -41.7344 202 -42.1847 203 -42.7872 204 -42.2118 205 -42.1846 206 -42.2200 207 -41.7370 208 -41.9745 209 -41.6987 210 -42.1961 211 -42.2666 212 -42.1960 213 -42.6994 214 -42.4101 215 -41.4298 216 -42.6633 217 -42.1159 218 -40.8501 219 -41.7624 220 -42.2413 221 -42.0563 222 -42.2858 223 -42.5486 224 -42.7420 225 -42.2118 226 -41.9745 227 -42.1961 228 -42.1960 229 -39.4061 230 -38.6645 231 -38.8624 232 -38.7404 233 -38.7619 234 -39.4061 235 -39.0777 236 -38.6645 237 -38.8197 238 -38.8624 239 -38.7404 240 -38.7619 241 -38.7993 242 -39.0777 243 -38.8197 244 -38.7993 245 -96.6441 246 -96.4775 247 -97.1130 248 -96.8055 249 -96.6959 250 -96.6441 251 -97.3891 252 -96.4775 253 -97.1149 254 -97.1130 255 -96.8055 256 -96.6959 257 -96.1157 258 -97.3891 259 -97.1149 260 -96.1157 E-fermi : -3.4254 XC(G=0): -4.1985 alpha+bet : -3.4415 Fermi energy: -3.4253586092 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1075 2.00000 2 -32.1075 2.00000 3 -31.7961 2.00000 4 -31.7961 2.00000 5 -31.5912 2.00000 6 -31.5912 2.00000 7 -31.5542 2.00000 8 -31.5542 2.00000 9 -31.5295 2.00000 10 -31.5295 2.00000 11 -31.4917 2.00000 12 -31.4917 2.00000 13 -31.4655 2.00000 14 -31.4655 2.00000 15 -31.3857 2.00000 16 -31.3857 2.00000 17 -27.3442 2.00000 18 -27.3442 2.00000 19 -27.3259 2.00000 20 -27.3259 2.00000 21 -27.2697 2.00000 22 -27.2697 2.00000 23 -27.1791 2.00000 24 -27.1791 2.00000 25 -27.0575 2.00000 26 -27.0575 2.00000 27 -26.9885 2.00000 28 -26.9885 2.00000 29 -26.4558 2.00000 30 -26.4558 2.00000 31 -26.4472 2.00000 32 -26.4472 2.00000 33 -23.9803 2.00000 34 -23.9803 2.00000 35 -23.8197 2.00000 36 -23.8197 2.00000 37 -23.7540 2.00000 38 -23.7539 2.00000 39 -23.6454 2.00000 40 -23.6445 2.00000 41 -23.5882 2.00000 42 -23.5874 2.00000 43 -23.5634 2.00000 44 -23.5625 2.00000 45 -23.5134 2.00000 46 -23.5110 2.00000 47 -23.4774 2.00000 48 -23.4759 2.00000 49 -23.4377 2.00000 50 -23.4370 2.00000 51 -23.4197 2.00000 52 -23.4192 2.00000 53 -23.4097 2.00000 54 -23.4079 2.00000 55 -23.3953 2.00000 56 -23.3951 2.00000 57 -23.3769 2.00000 58 -23.3762 2.00000 59 -23.3332 2.00000 60 -23.3324 2.00000 61 -23.2985 2.00000 62 -23.2985 2.00000 63 -23.2951 2.00000 64 -23.2949 2.00000 65 -23.2309 2.00000 66 -23.2308 2.00000 67 -23.1998 2.00000 68 -23.1998 2.00000 69 -23.1334 2.00000 70 -23.1298 2.00000 71 -23.1225 2.00000 72 -23.1177 2.00000 73 -23.1141 2.00000 74 -23.1141 2.00000 75 -23.0989 2.00000 76 -23.0979 2.00000 77 -23.0878 2.00000 78 -23.0875 2.00000 79 -23.0619 2.00000 80 -23.0604 2.00000 81 -23.0535 2.00000 82 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10.74771 -0.024810 0.012707 -0.029399 1.63749 11.60388 11.59621 0.014767 0.025187 -0.009263 1.31603 11.68172 13.11738 0.015533 0.030978 0.048251 7.01040 7.19034 11.24631 -0.004564 -0.013933 -0.010809 0.78609 18.23815 14.11210 0.029958 0.005081 0.034141 7.03324 0.40153 20.44593 -0.002471 0.037092 -0.001003 7.73211 8.48324 11.81735 -0.000575 0.008580 0.004912 0.00705 16.94078 13.64702 -0.006017 -0.000457 -0.011496 7.48523 1.91294 20.88180 0.027949 -0.046336 0.012445 2.67349 7.80983 16.52998 0.003833 0.000664 -0.003421 5.10637 17.60659 8.84159 0.009348 -0.030181 0.003629 2.49688 5.49411 19.71902 0.020141 0.005686 -0.017944 1.41390 8.07723 17.40149 0.012079 -0.000095 0.015407 6.53175 17.26557 8.32103 0.002271 0.004516 0.004467 1.32824 5.33566 20.70003 -0.017464 -0.066053 0.032522 8.73317 0.34817 10.54622 -0.008524 0.026870 0.006443 7.52166 10.73866 13.40451 -0.000223 -0.015815 0.015411 -0.85281 14.98702 11.23054 0.029548 -0.003186 0.056187 7.16881 0.22482 10.74771 -0.024810 0.012707 -0.029399 5.98780 10.87926 13.53764 0.012174 -0.002456 0.031245 0.03883 14.06379 12.21054 -0.012982 0.078543 -0.003386 1.07647 8.52922 11.77211 -0.007178 -0.007571 -0.006209 6.68565 17.11069 13.82935 -0.000549 -0.025692 0.037426 0.46336 1.10357 21.16126 0.030714 0.019564 -0.003899 1.27672 8.39433 13.30799 0.000462 -0.011807 0.005098 6.35866 16.98927 12.30167 -0.000467 -0.004261 0.002877 0.81425 2.53551 20.62722 0.005960 -0.004510 -0.004292 2.29047 8.23105 9.13414 -0.010755 0.033651 0.016752 3.09270 7.16472 8.30236 0.016663 -0.013505 -0.036348 0.58293 24.33684 11.59621 0.014767 0.025187 -0.009263 5.76624 14.30708 13.66975 0.030510 -0.027623 0.025617 0.26147 24.41467 13.11738 0.015533 0.030978 0.048251 6.21394 12.80653 13.88264 0.033467 0.002561 -0.013436 5.02555 19.18168 18.41250 -0.003211 -0.006555 0.021575 -0.01435 21.52813 19.59412 -0.021215 -0.016103 -0.001185 4.76033 20.75168 18.49566 0.010349 -0.024545 0.009476 0.17150 19.92893 19.96362 -0.023798 0.001947 -0.011952 5.95584 19.92329 11.24631 -0.004564 -0.013933 -0.010809 1.84065 5.50520 14.11210 0.029958 0.005081 0.034141 5.97868 13.13449 20.44593 -0.002471 0.037092 -0.001003 0.56814 14.95578 17.74201 -0.011849 -0.018577 0.006369 6.67755 21.21620 11.81735 -0.000575 0.008580 0.004912 1.06161 4.20782 13.64702 -0.006017 -0.000457 -0.011496 6.43067 14.64589 20.88180 0.027949 -0.046336 0.012445 -0.23024 14.35431 16.50099 -0.014322 -0.010553 -0.021984 1.61893 20.54279 16.52998 0.003833 0.000664 -0.003421 6.16093 4.87364 8.84159 0.009348 -0.030181 0.003629 1.44232 18.22706 19.71902 0.020141 0.005686 -0.017944 4.81760 10.40118 18.28643 -0.003848 -0.013079 0.006782 0.35934 20.81018 17.40149 0.012079 -0.000095 0.015407 7.58631 4.53262 8.32103 0.002271 0.004516 0.004467 0.27368 18.06862 20.70003 -0.017464 -0.066053 0.032522 6.27648 9.87813 18.43758 -0.010018 -0.014891 0.017551 6.46710 23.47161 13.40451 -0.000223 -0.015815 0.015411 0.20175 2.25407 11.23054 0.029548 -0.003186 0.056187 -0.50049 11.65367 15.48190 -0.053961 -0.011098 0.003096 4.93324 23.61221 13.53764 0.012174 -0.002456 0.031245 1.09339 1.33084 12.21054 -0.012982 0.078543 -0.003386 0.63350 12.67037 15.07298 0.009016 -0.010766 -0.019189 0.02191 21.26218 11.77211 -0.007178 -0.007571 -0.006209 7.74021 4.37774 13.82935 -0.000549 -0.025692 0.037426 -0.59120 13.83652 21.16126 0.030714 0.019564 -0.003899 6.57031 14.59269 16.73080 -0.000888 0.015754 0.015775 0.22216 21.12729 13.30799 0.000462 -0.011807 0.005098 7.41322 4.25632 12.30167 -0.000467 -0.004261 0.002877 -0.24031 15.26847 20.62722 0.005960 -0.004510 -0.004292 6.17165 13.08342 16.95622 -0.010095 -0.031027 0.001638 1.23591 20.96401 9.13414 -0.010755 0.033651 0.016752 5.03842 17.53419 16.87064 -0.008555 -0.003093 0.009845 2.03814 19.89767 8.30236 0.016663 -0.013505 -0.036348 3.59464 18.07903 17.19464 0.005944 -0.013129 0.011294 6.82080 1.57413 13.66975 0.030510 -0.027623 0.025617 7.26850 0.07358 13.88264 0.033467 0.002561 -0.013436 6.08011 6.44873 18.41250 -0.003211 -0.006555 0.021575 1.04021 8.79518 19.59412 -0.021215 -0.016103 -0.001185 5.81489 8.01872 18.49566 0.010349 -0.024545 0.009476 1.22606 7.19597 19.96362 -0.023798 0.001947 -0.011952 1.62270 2.22283 17.74201 -0.011849 -0.018577 0.006369 0.82432 1.62135 16.50099 -0.014322 -0.010553 -0.021984 3.76304 23.13414 18.28643 -0.003848 -0.013079 0.006782 5.22192 22.61108 18.43758 -0.010018 -0.014891 0.017551 -1.55505 24.38662 15.48190 -0.053961 -0.011098 0.003096 -0.42106 25.40332 15.07298 0.009016 -0.010766 -0.019189 7.62487 1.85974 16.73080 -0.000888 0.015754 0.015775 7.22621 0.35047 16.95622 -0.010095 -0.031027 0.001638 6.09298 4.80123 16.87064 -0.008555 -0.003093 0.009845 4.64920 5.34607 17.19464 0.005944 -0.013129 0.011294 -0.61952 7.89393 9.16273 -0.032117 0.008583 0.008284 4.77771 9.90888 10.30995 -0.011802 0.002064 0.007416 5.82886 6.67412 14.08174 -0.003063 -0.001298 0.009004 1.93326 18.94070 11.28862 0.007957 -0.004597 -0.000212 5.72429 2.58955 18.84923 0.014098 -0.002298 0.022339 -1.67408 20.62688 9.16273 -0.032117 0.008583 0.008284 -0.79424 17.44647 16.68966 -0.010000 -0.002531 -0.007000 3.72315 22.64184 10.30995 -0.011802 0.002064 0.007416 2.79889 15.68088 15.34798 -0.007331 0.000822 -0.011093 4.77431 19.40708 14.08174 -0.003063 -0.001298 0.009004 2.98782 6.20774 11.28862 0.007957 -0.004597 -0.000212 4.66973 15.32250 18.84923 0.014098 -0.002298 0.022339 1.77926 12.72064 19.00586 0.010306 -0.017575 0.000456 0.26031 4.71352 16.68966 -0.010000 -0.002531 -0.007000 3.85345 2.94792 15.34798 -0.007331 0.000822 -0.011093 2.83382 -0.01231 19.00586 0.010306 -0.017575 0.000456 1.64002 9.80878 10.32548 -0.009066 -0.013127 0.006261 7.76188 10.38520 11.19956 -0.008997 -0.001734 0.001306 3.11932 5.99944 15.62372 -0.000201 -0.006547 -0.007018 4.70220 19.63973 9.64015 0.006553 0.009493 -0.004425 2.80032 3.58974 18.38584 0.006284 -0.006169 -0.015882 0.58546 22.54173 10.32548 -0.009066 -0.013127 0.006261 5.97732 16.22512 15.51787 -0.011860 -0.025683 0.010091 6.70732 23.11815 11.19956 -0.008997 -0.001734 0.001306 -0.15253 14.95885 14.48659 -0.002724 -0.022900 0.009678 2.06476 18.73240 15.62372 -0.000201 -0.006547 -0.007018 5.75675 6.90677 9.64015 0.006553 0.009493 -0.004425 1.74576 16.32270 18.38584 0.006284 -0.006169 -0.015882 4.50218 11.95376 19.96640 -0.013464 -0.000989 -0.017726 7.03188 3.49217 15.51787 -0.011860 -0.025683 0.010091 0.90203 2.22590 14.48659 -0.002724 -0.022900 0.009678 3.44762 24.68672 19.96640 -0.013464 -0.000989 -0.017726 ----------------------------------------------------------------------------------- total drift: -0.004090 0.096648 0.185445 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5092174106 eV energy without entropy= -1371.5092174106 energy(sigma->0) = -1371.50921741 d Force = 0.5570479E-03[-0.239E-03, 0.135E-02] d Energy = 0.6277643E-03-0.707E-04 d Force = 0.8659445E+01[ 0.866E+01, 0.866E+01] d Ewald = 0.8659445E+01 0.319E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1821206E-02 (-0.2486773E+00) number of electron 1119.9999956 magnetization augmentation part 70.0739004 magnetization free energy = -0.135057996251E+04 energy without entropy= -0.135057996251E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5332841E-02 (-0.5939945E-02) number of electron 1119.9999956 magnetization augmentation part 70.0759901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9860 0.9860 free energy = -0.135058529536E+04 energy without entropy= -0.135058529536E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2645358E-03 (-0.1328061E-03) number of electron 1119.9999956 magnetization augmentation part 70.0745453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4065 1.0785 1.7346 free energy = -0.135058503082E+04 energy without entropy= -0.135058503082E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.5149680E-04 (-0.7751095E-04) number of electron 1119.9999956 magnetization augmentation part 70.0745453 magnetization free energy = -0.135058497932E+04 energy without entropy= -0.135058497932E+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 -43.4421 2 -42.8104 3 -43.4421 4 -42.8279 5 -42.9960 6 -42.9311 7 -42.7712 8 -42.8104 9 -42.5934 10 -42.8279 11 -42.9960 12 -43.0299 13 -42.9311 14 -42.7712 15 -42.5934 16 -43.0299 17 -98.1049 18 -98.9075 19 -98.8266 20 -98.0912 21 -98.1049 22 -98.6777 23 -98.8905 24 -98.9075 25 -98.8266 26 -98.0912 27 -98.9146 28 -98.6777 29 -98.8905 30 -98.6071 31 -98.9146 32 -98.6071 33 -77.7187 34 -77.9100 35 -77.9209 36 -77.2671 37 -78.8797 38 -77.7187 39 -78.2223 40 -78.5508 41 -78.3894 42 -78.5455 43 -77.6042 44 -78.4317 45 -78.4970 46 -77.4173 47 -78.5552 48 -78.1185 49 -77.9368 50 -77.9100 51 -78.4027 52 -78.4701 53 -77.9209 54 -78.3574 55 -78.6552 56 -78.4563 57 -78.4139 58 -77.7667 59 -77.2671 60 -78.0073 61 -78.2131 62 -78.7503 63 -78.6951 64 -78.9061 65 -78.5812 66 -78.6284 67 -78.5214 68 -77.9455 69 -78.8797 70 -78.8802 71 -79.3553 72 -78.6697 73 -78.7563 74 -78.8382 75 -78.1838 76 -78.2223 77 -78.5508 78 -78.1955 79 -78.3894 80 -78.5455 81 -77.6042 82 -78.5149 83 -78.4317 84 -78.4970 85 -77.4173 86 -78.4465 87 -78.5552 88 -78.1185 89 -77.9368 90 -78.5477 91 -78.4027 92 -78.4701 93 -78.2029 94 -78.3574 95 -78.6552 96 -78.3438 97 -78.4563 98 -78.4139 99 -77.7667 100 -78.3935 101 -78.0073 102 -78.2131 103 -77.9544 104 -78.7503 105 -78.9020 106 -78.4287 107 -78.5447 108 -78.6951 109 -78.9061 110 -78.5812 111 -78.7008 112 -78.6284 113 -78.5214 114 -77.9455 115 -78.8669 116 -78.8802 117 -79.3553 118 -79.1253 119 -78.6697 120 -78.7563 121 -78.8382 122 -78.6796 123 -78.1838 124 -78.6442 125 -78.1955 126 -78.5149 127 -78.4465 128 -78.5477 129 -78.2029 130 -78.3438 131 -78.3935 132 -77.9544 133 -78.9020 134 -78.4287 135 -78.5447 136 -78.7008 137 -78.8669 138 -79.1253 139 -78.6796 140 -78.6442 141 -42.6284 142 -42.1831 143 -41.9513 144 -42.4292 145 -41.9793 146 -42.1844 147 -41.3313 148 -41.7270 149 -42.3472 150 -42.3814 151 -41.9236 152 -41.9908 153 -41.6740 154 -42.3926 155 -41.8588 156 -41.1720 157 -42.6284 158 -42.2265 159 -42.5759 160 -42.1831 161 -42.1804 162 -42.7879 163 -41.7315 164 -42.1742 165 -42.7920 166 -42.1859 167 -42.2215 168 -41.7508 169 -41.6841 170 -42.2633 171 -41.9513 172 -42.6982 173 -42.4292 174 -42.3974 175 -41.4271 176 -42.6630 177 -42.1319 178 -40.8459 179 -41.9793 180 -42.1844 181 -41.3313 182 -41.7588 183 -41.7270 184 -42.3472 185 -42.3814 186 -42.2274 187 -41.9236 188 -41.9908 189 -41.6740 190 -42.0618 191 -42.3926 192 -41.8588 193 -41.1720 194 -42.2881 195 -42.2265 196 -42.5759 197 -42.5265 198 -42.1804 199 -42.7879 200 -42.7353 201 -41.7315 202 -42.1742 203 -42.7920 204 -42.2171 205 -42.1859 206 -42.2215 207 -41.7508 208 -41.9706 209 -41.6841 210 -42.2023 211 -42.2633 212 -42.1988 213 -42.6982 214 -42.3974 215 -41.4271 216 -42.6630 217 -42.1319 218 -40.8459 219 -41.7588 220 -42.2274 221 -42.0618 222 -42.2881 223 -42.5265 224 -42.7353 225 -42.2171 226 -41.9706 227 -42.2023 228 -42.1988 229 -39.4057 230 -38.6630 231 -38.8616 232 -38.7388 233 -38.7609 234 -39.4057 235 -39.0769 236 -38.6630 237 -38.8174 238 -38.8616 239 -38.7388 240 -38.7609 241 -38.7998 242 -39.0769 243 -38.8174 244 -38.7998 245 -96.6424 246 -96.4777 247 -97.1135 248 -96.8017 249 -96.6950 250 -96.6424 251 -97.3887 252 -96.4777 253 -97.1157 254 -97.1135 255 -96.8017 256 -96.6950 257 -96.1236 258 -97.3887 259 -97.1157 260 -96.1236 E-fermi : -3.4204 XC(G=0): -4.1953 alpha+bet : -3.4415 Fermi energy: -3.4203748624 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1069 2.00000 2 -32.1069 2.00000 3 -31.7953 2.00000 4 -31.7953 2.00000 5 -31.5904 2.00000 6 -31.5904 2.00000 7 -31.5519 2.00000 8 -31.5519 2.00000 9 -31.5301 2.00000 10 -31.5301 2.00000 11 -31.4907 2.00000 12 -31.4907 2.00000 13 -31.4638 2.00000 14 -31.4638 2.00000 15 -31.3843 2.00000 16 -31.3843 2.00000 17 -27.3415 2.00000 18 -27.3415 2.00000 19 -27.3180 2.00000 20 -27.3180 2.00000 21 -27.2681 2.00000 22 -27.2681 2.00000 23 -27.1750 2.00000 24 -27.1750 2.00000 25 -27.0531 2.00000 26 -27.0531 2.00000 27 -26.9846 2.00000 28 -26.9846 2.00000 29 -26.4540 2.00000 30 -26.4540 2.00000 31 -26.4446 2.00000 32 -26.4446 2.00000 33 -23.9816 2.00000 34 -23.9816 2.00000 35 -23.8094 2.00000 36 -23.8094 2.00000 37 -23.7486 2.00000 38 -23.7485 2.00000 39 -23.6475 2.00000 40 -23.6465 2.00000 41 -23.5862 2.00000 42 -23.5854 2.00000 43 -23.5690 2.00000 44 -23.5681 2.00000 45 -23.5100 2.00000 46 -23.5075 2.00000 47 -23.4746 2.00000 48 -23.4731 2.00000 49 -23.4361 2.00000 50 -23.4351 2.00000 51 -23.4165 2.00000 52 -23.4154 2.00000 53 -23.4109 2.00000 54 -23.4093 2.00000 55 -23.3955 2.00000 56 -23.3950 2.00000 57 -23.3712 2.00000 58 -23.3709 2.00000 59 -23.3312 2.00000 60 -23.3304 2.00000 61 -23.2951 2.00000 62 -23.2951 2.00000 63 -23.2916 2.00000 64 -23.2916 2.00000 65 -23.2286 2.00000 66 -23.2284 2.00000 67 -23.1961 2.00000 68 -23.1960 2.00000 69 -23.1305 2.00000 70 -23.1276 2.00000 71 -23.1152 2.00000 72 -23.1110 2.00000 73 -23.1085 2.00000 74 -23.1081 2.00000 75 -23.0932 2.00000 76 -23.0913 2.00000 77 -23.0841 2.00000 78 -23.0833 2.00000 79 -23.0598 2.00000 80 -23.0589 2.00000 81 -23.0541 2.00000 82 -23.0529 2.00000 83 -23.0443 2.00000 84 -23.0440 2.00000 85 -23.0242 2.00000 86 -23.0242 2.00000 87 -23.0158 2.00000 88 -23.0157 2.00000 89 -22.9992 2.00000 90 -22.9988 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-0.040160 5.98565 10.88020 13.53989 0.007159 -0.003849 0.028388 0.03712 14.06992 12.21437 -0.002007 0.064124 0.023381 1.07588 8.52900 11.77167 -0.006233 -0.007400 -0.003898 6.68612 17.11022 13.82967 0.003120 -0.013157 0.008506 0.46455 1.10514 21.16005 0.029496 0.010065 0.000605 1.27653 8.39452 13.30763 0.001555 -0.007991 0.010788 6.35868 16.98902 12.30169 -0.010698 -0.016194 -0.010671 0.81723 2.53460 20.62616 0.004644 0.029119 -0.006400 2.28824 8.23176 9.13466 -0.008842 0.004043 0.005946 3.08709 7.16416 8.29865 0.000424 -0.006989 -0.024987 0.58226 24.33731 11.59820 0.010829 0.021134 -0.010593 5.76708 14.30701 13.67041 0.028063 -0.009054 0.027653 0.26189 24.41610 13.12011 0.009984 0.026442 0.048839 6.21773 12.80717 13.87851 0.009248 0.019338 -0.035417 5.02423 19.18246 18.41293 0.008060 0.002619 0.027595 -0.01606 21.52762 19.59474 -0.018288 -0.023678 0.001514 4.75985 20.75163 18.49573 -0.013261 0.011567 -0.004981 0.17121 19.92693 19.96325 -0.019847 0.012101 -0.009280 5.95567 19.92209 11.24526 -0.004700 -0.013873 -0.011730 1.84210 5.50540 14.11252 0.001805 -0.009441 0.006399 5.97855 13.13789 20.44605 0.046308 0.080261 0.001715 0.56988 14.95489 17.74099 -0.015442 -0.016977 0.009087 6.67697 21.21524 11.81716 -0.000648 -0.002557 0.005013 1.06186 4.20886 13.64648 -0.011826 -0.040083 -0.003126 6.43454 14.64972 20.88278 0.015845 -0.024971 0.019522 -0.22950 14.35446 16.49972 -0.010548 -0.016910 0.009032 1.62000 20.54335 16.53044 -0.001823 0.003096 0.000684 6.16128 4.87283 8.84236 -0.014099 0.012801 0.016065 1.44321 18.22714 19.71969 0.023431 0.003431 -0.022719 4.81792 10.40227 18.28465 -0.004600 -0.011294 0.005167 0.36055 20.80966 17.40307 0.004784 -0.006040 0.017420 7.58745 4.53188 8.32102 -0.040154 -0.004540 0.015045 0.27394 18.06725 20.70076 0.021257 -0.025911 0.014134 6.27619 9.87836 18.43798 -0.000728 -0.012430 0.020658 6.46421 23.46993 13.40206 -0.005030 -0.013312 0.023218 0.20106 2.25505 11.23202 0.028853 0.003577 0.043615 -0.50390 11.64911 15.48085 -0.014895 -0.013226 -0.012965 4.93109 23.61316 13.53989 0.007159 -0.003849 0.028388 1.09168 1.33697 12.21437 -0.002007 0.064124 0.023381 0.62610 12.67028 15.07379 0.017157 -0.005728 -0.022572 0.02132 21.26196 11.77167 -0.006233 -0.007400 -0.003898 7.74068 4.37726 13.82967 0.003120 -0.013157 0.008506 -0.59001 13.83809 21.16005 0.029496 0.010065 0.000605 6.56981 14.59381 16.73166 -0.004287 0.031695 -0.006034 0.22197 21.12747 13.30763 0.001555 -0.007991 0.010788 7.41323 4.25607 12.30169 -0.010698 -0.016194 -0.010671 -0.23733 15.26755 20.62616 0.004644 0.029119 -0.006400 6.17178 13.08323 16.95639 0.004663 -0.003249 0.007244 1.23368 20.96472 9.13466 -0.008842 0.004043 0.005946 5.03834 17.53361 16.87193 0.002347 -0.008235 -0.007496 2.03254 19.89711 8.29865 0.000424 -0.006989 -0.024987 3.59456 18.07802 17.19687 0.005920 -0.015157 0.007585 6.82164 1.57406 13.67041 0.028063 -0.009054 0.027653 7.27229 0.07422 13.87851 0.009248 0.019338 -0.035417 6.07879 6.44950 18.41293 0.008060 0.002619 0.027595 1.03849 8.79466 19.59474 -0.018288 -0.023678 0.001514 5.81441 8.01867 18.49573 -0.013261 0.011567 -0.004981 1.22577 7.19398 19.96325 -0.019847 0.012101 -0.009280 1.62444 2.22193 17.74099 -0.015442 -0.016977 0.009087 0.82506 1.62150 16.49972 -0.010548 -0.016910 0.009032 3.76336 23.13523 18.28465 -0.004600 -0.011294 0.005167 5.22163 22.61132 18.43798 -0.000728 -0.012430 0.020658 -1.55846 24.38206 15.48085 -0.014895 -0.013226 -0.012965 -0.42846 25.40323 15.07379 0.017157 -0.005728 -0.022572 7.62437 1.86086 16.73166 -0.004287 0.031695 -0.006034 7.22634 0.35028 16.95639 0.004663 -0.003249 0.007244 6.09290 4.80065 16.87193 0.002347 -0.008235 -0.007496 4.64911 5.34506 17.19687 0.005920 -0.015157 0.007585 -0.62130 7.89509 9.16184 -0.032016 0.010155 0.010058 4.77776 9.90957 10.31036 -0.011953 -0.002402 0.008553 5.82938 6.67382 14.08195 -0.003623 0.000705 0.008163 1.93312 18.94017 11.28812 0.006937 -0.001453 0.000151 5.72490 2.58858 18.85014 0.013213 -0.005157 0.021366 -1.67586 20.62804 9.16184 -0.032016 0.010155 0.010058 -0.79350 17.44623 16.68858 -0.012692 -0.001610 -0.007252 3.72320 22.64252 10.31036 -0.011953 -0.002402 0.008553 2.79926 15.68052 15.34756 -0.007843 -0.002402 -0.012854 4.77482 19.40677 14.08195 -0.003623 0.000705 0.008163 2.98768 6.20721 11.28812 0.006937 -0.001453 0.000151 4.67034 15.32154 18.85014 0.013213 -0.005157 0.021366 1.78047 12.71942 19.00552 0.008181 -0.014704 -0.003960 0.26106 4.71327 16.68858 -0.012692 -0.001610 -0.007252 3.85382 2.94756 15.34756 -0.007843 -0.002402 -0.012854 2.83503 -0.01353 19.00552 0.008181 -0.014704 -0.003960 1.64037 9.80869 10.32559 -0.010107 -0.012805 0.005568 7.76257 10.38481 11.20034 -0.011586 -0.002949 0.002656 3.12010 5.99906 15.62332 -0.002579 -0.004163 -0.007068 4.70288 19.64037 9.63924 0.004014 0.010584 -0.002398 2.80040 3.58967 18.38492 0.010054 -0.004012 -0.013573 0.58581 22.54165 10.32559 -0.010107 -0.012805 0.005568 5.97739 16.22533 15.51862 -0.011435 -0.022674 0.005404 6.70801 23.11777 11.20034 -0.011586 -0.002949 0.002656 -0.15247 14.95627 14.48552 -0.002850 -0.019350 0.011725 2.06554 18.73201 15.62332 -0.002579 -0.004163 -0.007068 5.75744 6.90741 9.63924 0.004014 0.010584 -0.002398 1.74584 16.32263 18.38492 0.010054 -0.004012 -0.013573 4.50374 11.95792 19.96347 -0.008133 -0.000734 -0.012251 7.03195 3.49237 15.51862 -0.011435 -0.022674 0.005404 0.90209 2.22332 14.48552 -0.002850 -0.019350 0.011725 3.44918 24.69088 19.96347 -0.008133 -0.000734 -0.012251 ----------------------------------------------------------------------------------- total drift: 0.022895 0.101626 0.198905 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5148976512 eV energy without entropy= -1371.5148976512 energy(sigma->0) = -1371.51489765 d Force = 0.5014611E-02[ 0.189E-02, 0.814E-02] d Energy = 0.5680241E-02-0.666E-03 d Force = 0.1618736E+02[ 0.162E+02, 0.162E+02] d Ewald = 0.1618737E+02-0.196E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005680 1 .order -0.005015 -0.008137 -0.001892 (g-gl).g = 0.203E-01 g.g = 0.195E-01 gl.gl = 0.248E-01 g(Force) = 0.195E-01 g(Stress)= 0.000E+00 ortho =-0.134E-02 gamma = 0.81857 trial = 0.44123 opt step = 0.51761 (harmonic = 0.57491) maximal distance =0.00719643 next E = -1371.515065 (d E = -0.00585) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.4163439E-03 (-0.7615066E-02) number of electron 1119.9999955 magnetization augmentation part 70.0729346 magnetization free energy = -0.135058544716E+04 energy without entropy= -0.135058544716E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1699753E-03 (-0.1971010E-03) number of electron 1119.9999955 magnetization augmentation part 70.0734895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0604 1.0604 free energy = -0.135058561714E+04 energy without entropy= -0.135058561714E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4735703E-05 (-0.4413243E-05) number of electron 1119.9999955 magnetization augmentation part 70.0734895 magnetization free energy = -0.135058561240E+04 energy without entropy= -0.135058561240E+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 -43.4415 2 -42.8092 3 -43.4415 4 -42.8282 5 -42.9942 6 -42.9304 7 -42.7694 8 -42.8092 9 -42.5930 10 -42.8282 11 -42.9942 12 -43.0300 13 -42.9304 14 -42.7694 15 -42.5930 16 -43.0300 17 -98.1045 18 -98.9066 19 -98.8254 20 -98.0908 21 -98.1045 22 -98.6763 23 -98.8884 24 -98.9066 25 -98.8254 26 -98.0908 27 -98.9147 28 -98.6763 29 -98.8884 30 -98.6067 31 -98.9147 32 -98.6067 33 -77.7152 34 -77.9088 35 -77.9231 36 -77.2686 37 -78.8805 38 -77.7152 39 -78.2227 40 -78.5510 41 -78.3903 42 -78.5417 43 -77.6015 44 -78.4267 45 -78.4965 46 -77.4214 47 -78.5528 48 -78.1229 49 -77.9357 50 -77.9088 51 -78.4015 52 -78.4650 53 -77.9231 54 -78.3577 55 -78.6533 56 -78.4591 57 -78.4107 58 -77.7655 59 -77.2686 60 -78.0050 61 -78.2128 62 -78.7486 63 -78.6945 64 -78.9050 65 -78.5815 66 -78.6293 67 -78.5193 68 -77.9468 69 -78.8805 70 -78.8788 71 -79.3520 72 -78.6686 73 -78.7552 74 -78.8426 75 -78.1859 76 -78.2227 77 -78.5510 78 -78.1939 79 -78.3903 80 -78.5417 81 -77.6015 82 -78.5134 83 -78.4267 84 -78.4965 85 -77.4214 86 -78.4507 87 -78.5528 88 -78.1229 89 -77.9357 90 -78.5459 91 -78.4015 92 -78.4650 93 -78.1994 94 -78.3577 95 -78.6533 96 -78.3490 97 -78.4591 98 -78.4107 99 -77.7655 100 -78.3946 101 -78.0050 102 -78.2128 103 -77.9510 104 -78.7486 105 -78.9016 106 -78.4297 107 -78.5438 108 -78.6945 109 -78.9050 110 -78.5815 111 -78.6980 112 -78.6293 113 -78.5193 114 -77.9468 115 -78.8676 116 -78.8788 117 -79.3520 118 -79.1226 119 -78.6686 120 -78.7552 121 -78.8426 122 -78.6779 123 -78.1859 124 -78.6453 125 -78.1939 126 -78.5134 127 -78.4507 128 -78.5459 129 -78.1994 130 -78.3490 131 -78.3946 132 -77.9510 133 -78.9016 134 -78.4297 135 -78.5438 136 -78.6980 137 -78.8676 138 -79.1226 139 -78.6779 140 -78.6453 141 -42.6277 142 -42.1809 143 -41.9495 144 -42.4271 145 -41.9785 146 -42.1814 147 -41.3272 148 -41.7255 149 -42.3492 150 -42.3824 151 -41.9239 152 -41.9918 153 -41.6740 154 -42.3934 155 -41.8555 156 -41.1681 157 -42.6277 158 -42.2243 159 -42.5742 160 -42.1809 161 -42.1794 162 -42.7872 163 -41.7306 164 -42.1716 165 -42.7929 166 -42.1856 167 -42.2211 168 -41.7538 169 -41.6821 170 -42.2618 171 -41.9495 172 -42.6980 173 -42.4271 174 -42.3946 175 -41.4266 176 -42.6623 177 -42.1353 178 -40.8450 179 -41.9785 180 -42.1814 181 -41.3272 182 -41.7578 183 -41.7255 184 -42.3492 185 -42.3824 186 -42.2245 187 -41.9239 188 -41.9918 189 -41.6740 190 -42.0631 191 -42.3934 192 -41.8555 193 -41.1681 194 -42.2890 195 -42.2243 196 -42.5742 197 -42.5231 198 -42.1794 199 -42.7872 200 -42.7329 201 -41.7306 202 -42.1716 203 -42.7929 204 -42.2182 205 -42.1856 206 -42.2211 207 -41.7538 208 -41.9695 209 -41.6821 210 -42.2035 211 -42.2618 212 -42.1992 213 -42.6980 214 -42.3946 215 -41.4266 216 -42.6623 217 -42.1353 218 -40.8450 219 -41.7578 220 -42.2245 221 -42.0631 222 -42.2890 223 -42.5231 224 -42.7329 225 -42.2182 226 -41.9695 227 -42.2035 228 -42.1992 229 -39.4052 230 -38.6626 231 -38.8609 232 -38.7376 233 -38.7608 234 -39.4052 235 -39.0764 236 -38.6626 237 -38.8164 238 -38.8609 239 -38.7376 240 -38.7608 241 -38.8002 242 -39.0764 243 -38.8164 244 -38.8002 245 -96.6414 246 -96.4769 247 -97.1133 248 -96.8005 249 -96.6946 250 -96.6414 251 -97.3881 252 -96.4769 253 -97.1154 254 -97.1133 255 -96.8005 256 -96.6946 257 -96.1243 258 -97.3881 259 -97.1154 260 -96.1243 E-fermi : -3.4200 XC(G=0): -4.1952 alpha+bet : -3.4415 Fermi energy: -3.4200444781 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1064 2.00000 2 -32.1064 2.00000 3 -31.7948 2.00000 4 -31.7948 2.00000 5 -31.5897 2.00000 6 -31.5897 2.00000 7 -31.5509 2.00000 8 -31.5509 2.00000 9 -31.5304 2.00000 10 -31.5304 2.00000 11 -31.4906 2.00000 12 -31.4906 2.00000 13 -31.4627 2.00000 14 -31.4627 2.00000 15 -31.3838 2.00000 16 -31.3838 2.00000 17 -27.3408 2.00000 18 -27.3408 2.00000 19 -27.3154 2.00000 20 -27.3154 2.00000 21 -27.2677 2.00000 22 -27.2677 2.00000 23 -27.1733 2.00000 24 -27.1733 2.00000 25 -27.0518 2.00000 26 -27.0518 2.00000 27 -26.9834 2.00000 28 -26.9834 2.00000 29 -26.4535 2.00000 30 -26.4535 2.00000 31 -26.4438 2.00000 32 -26.4438 2.00000 33 -23.9801 2.00000 34 -23.9801 2.00000 35 -23.8068 2.00000 36 -23.8068 2.00000 37 -23.7473 2.00000 38 -23.7473 2.00000 39 -23.6482 2.00000 40 -23.6473 2.00000 41 -23.5852 2.00000 42 -23.5843 2.00000 43 -23.5717 2.00000 44 -23.5708 2.00000 45 -23.5092 2.00000 46 -23.5067 2.00000 47 -23.4735 2.00000 48 -23.4720 2.00000 49 -23.4357 2.00000 50 -23.4346 2.00000 51 -23.4158 2.00000 52 -23.4143 2.00000 53 -23.4111 2.00000 54 -23.4098 2.00000 55 -23.3957 2.00000 56 -23.3951 2.00000 57 -23.3695 2.00000 58 -23.3693 2.00000 59 -23.3302 2.00000 60 -23.3295 2.00000 61 -23.2943 2.00000 62 -23.2943 2.00000 63 -23.2896 2.00000 64 -23.2896 2.00000 65 -23.2277 2.00000 66 -23.2275 2.00000 67 -23.1953 2.00000 68 -23.1952 2.00000 69 -23.1304 2.00000 70 -23.1276 2.00000 71 -23.1147 2.00000 72 -23.1105 2.00000 73 -23.1072 2.00000 74 -23.1067 2.00000 75 -23.0912 2.00000 76 -23.0891 2.00000 77 -23.0824 2.00000 78 -23.0814 2.00000 79 -23.0614 2.00000 80 -23.0603 2.00000 81 -23.0527 2.00000 82 -23.0517 2.00000 83 -23.0422 2.00000 84 -23.0418 2.00000 85 -23.0231 2.00000 86 -23.0230 2.00000 87 -23.0142 2.00000 88 -23.0142 2.00000 89 -22.9978 2.00000 90 -22.9974 2.00000 91 -22.9275 2.00000 92 -22.9275 2.00000 93 -22.8799 2.00000 94 -22.8798 2.00000 95 -22.8702 2.00000 96 -22.8699 2.00000 97 -22.8502 2.00000 98 -22.8502 2.00000 99 -22.8413 2.00000 100 -22.8412 2.00000 101 -22.8325 2.00000 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14.35448 16.49950 -0.009935 -0.017826 0.013757 1.62018 20.54345 16.53052 -0.002930 0.003788 0.001713 6.16134 4.87269 8.84249 -0.018387 0.020322 0.018393 1.44337 18.22716 19.71980 0.023952 0.003451 -0.022970 4.81798 10.40246 18.28434 -0.004607 -0.010859 0.004774 0.36076 20.80957 17.40335 0.003756 -0.006879 0.017794 7.58765 4.53176 8.32102 -0.047733 -0.005835 0.017012 0.27399 18.06701 20.70089 0.027932 -0.018923 0.011189 6.27614 9.87840 18.43805 0.000827 -0.011763 0.020927 6.46372 23.46964 13.40163 -0.005807 -0.013007 0.024550 0.20094 2.25523 11.23227 0.028017 0.005356 0.042105 -0.50449 11.64832 15.48066 -0.008062 -0.013622 -0.015836 4.93072 23.61332 13.54028 0.005978 -0.004118 0.028013 1.09139 1.33803 12.21503 -0.000318 0.061755 0.028555 0.62482 12.67026 15.07393 0.018320 -0.003976 -0.023119 0.02121 21.26192 11.77159 -0.006205 -0.007311 -0.003337 7.74077 4.37718 13.82973 0.003701 -0.011129 0.003623 -0.58981 13.83836 21.15985 0.030079 0.008938 0.000410 6.56972 14.59400 16.73181 -0.004786 0.034574 -0.009786 0.22194 21.12751 13.30757 0.001618 -0.007233 0.011835 7.41324 4.25602 12.30170 -0.012547 -0.018316 -0.013110 -0.23682 15.26740 20.62597 0.004878 0.034153 -0.007646 6.17181 13.08320 16.95642 0.007355 0.001786 0.008131 1.23329 20.96484 9.13475 -0.009701 -0.002281 0.004163 5.03833 17.53351 16.87216 0.003976 -0.009006 -0.009798 2.03156 19.89701 8.29801 -0.003638 -0.006228 -0.022392 3.59454 18.07784 17.19725 0.006114 -0.015567 0.007355 6.82179 1.57404 13.67052 0.027479 -0.005995 0.027603 7.27295 0.07433 13.87779 0.005336 0.022253 -0.039269 6.07856 6.44964 18.41300 0.010045 0.004495 0.028675 1.03820 8.79457 19.59485 -0.017947 -0.024497 0.002251 5.81432 8.01866 18.49574 -0.017001 0.017540 -0.007242 1.22572 7.19363 19.96318 -0.019592 0.013968 -0.008581 1.62474 2.22178 17.74081 -0.015815 -0.016345 0.009438 0.82518 1.62153 16.49950 -0.009935 -0.017826 0.013757 3.76342 23.13542 18.28434 -0.004607 -0.010859 0.004774 5.22158 22.61136 18.43805 0.000827 -0.011763 0.020927 -1.55905 24.38127 15.48066 -0.008062 -0.013622 -0.015836 -0.42974 25.40322 15.07393 0.018320 -0.003976 -0.023119 7.62428 1.86105 16.73181 -0.004786 0.034574 -0.009786 7.22637 0.35025 16.95642 0.007355 0.001786 0.008131 6.09289 4.80055 16.87216 0.003976 -0.009006 -0.009798 4.64910 5.34489 17.19725 0.006114 -0.015567 0.007355 -0.62161 7.89529 9.16169 -0.031680 0.009652 0.011027 4.77777 9.90969 10.31043 -0.011809 -0.002437 0.009410 5.82947 6.67376 14.08199 -0.003633 0.000686 0.007210 1.93310 18.94008 11.28803 0.006176 -0.000662 0.001337 5.72500 2.58842 18.85030 0.013413 -0.005846 0.021682 -1.67616 20.62825 9.16169 -0.031680 0.009652 0.011027 -0.79337 17.44619 16.68840 -0.012436 -0.001299 -0.006635 3.72321 22.64264 10.31043 -0.011809 -0.002437 0.009410 2.79932 15.68045 15.34748 -0.008245 -0.002361 -0.014024 4.77491 19.40672 14.08199 -0.003633 0.000686 0.007210 2.98766 6.20712 11.28803 0.006176 -0.000662 0.001337 4.67044 15.32137 18.85030 0.013413 -0.005846 0.021682 1.78068 12.71921 19.00546 0.008978 -0.015180 -0.004226 0.26119 4.71323 16.68840 -0.012436 -0.001299 -0.006635 3.85388 2.94750 15.34748 -0.008245 -0.002361 -0.014024 2.83524 -0.01374 19.00546 0.008978 -0.015180 -0.004226 1.64043 9.80868 10.32561 -0.009660 -0.013101 0.005515 7.76269 10.38474 11.20048 -0.011174 -0.003612 0.004219 3.12023 5.99899 15.62325 -0.001964 -0.004230 -0.007485 4.70300 19.64048 9.63908 0.004738 0.012006 -0.003340 2.80042 3.58966 18.38476 0.010805 -0.003574 -0.014511 0.58587 22.54163 10.32561 -0.009660 -0.013101 0.005515 5.97740 16.22536 15.51875 -0.011351 -0.021774 0.006013 6.70813 23.11770 11.20048 -0.011174 -0.003612 0.004219 -0.15246 14.95582 14.48534 -0.003020 -0.021820 0.011147 2.06567 18.73194 15.62325 -0.001964 -0.004230 -0.007485 5.75756 6.90752 9.63908 0.004738 0.012006 -0.003340 1.74586 16.32261 18.38476 0.010805 -0.003574 -0.014511 4.50401 11.95864 19.96296 -0.005635 0.003464 -0.013911 7.03196 3.49241 15.51875 -0.011351 -0.021774 0.006013 0.90210 2.22287 14.48534 -0.003020 -0.021820 0.011147 3.44945 24.69160 19.96296 -0.005635 0.003464 -0.013911 ----------------------------------------------------------------------------------- total drift: 0.053592 0.084178 0.165797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5153136654 eV energy without entropy= -1371.5153136654 energy(sigma->0) = -1371.51531367 d Force = 0.3253681E-03[ 0.323E-03, 0.328E-03] d Energy = 0.4160143E-03-0.906E-04 d Force = 0.2806992E+01[ 0.281E+01, 0.281E+01] d Ewald = 0.2806991E+01 0.876E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1668843E-03 (-0.2974461E-01) number of electron 1119.9999952 magnetization augmentation part 70.0713667 magnetization free energy = -0.135058578402E+04 energy without entropy= -0.135058578402E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.6328031E-03 (-0.7120753E-03) number of electron 1119.9999952 magnetization augmentation part 70.0720822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9976 0.9976 free energy = -0.135058641683E+04 energy without entropy= -0.135058641683E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3068738E-04 (-0.1462636E-04) number of electron 1119.9999952 magnetization augmentation part 70.0720822 magnetization free energy = -0.135058638614E+04 energy without entropy= -0.135058638614E+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 -43.4408 2 -42.8076 3 -43.4408 4 -42.8285 5 -42.9918 6 -42.9296 7 -42.7674 8 -42.8076 9 -42.5926 10 -42.8285 11 -42.9918 12 -43.0302 13 -42.9296 14 -42.7674 15 -42.5926 16 -43.0302 17 -98.1045 18 -98.9057 19 -98.8245 20 -98.0911 21 -98.1045 22 -98.6758 23 -98.8859 24 -98.9057 25 -98.8245 26 -98.0911 27 -98.9158 28 -98.6758 29 -98.8859 30 -98.6058 31 -98.9158 32 -98.6058 33 -77.7111 34 -77.9097 35 -77.9207 36 -77.2742 37 -78.8801 38 -77.7111 39 -78.2233 40 -78.5484 41 -78.3903 42 -78.5367 43 -77.5999 44 -78.4237 45 -78.4963 46 -77.4253 47 -78.5498 48 -78.1273 49 -77.9346 50 -77.9097 51 -78.3993 52 -78.4609 53 -77.9207 54 -78.3596 55 -78.6511 56 -78.4609 57 -78.4074 58 -77.7645 59 -77.2742 60 -78.0020 61 -78.2114 62 -78.7462 63 -78.6935 64 -78.9041 65 -78.5806 66 -78.6304 67 -78.5169 68 -77.9461 69 -78.8801 70 -78.8777 71 -79.3505 72 -78.6673 73 -78.7534 74 -78.8448 75 -78.1847 76 -78.2233 77 -78.5484 78 -78.1919 79 -78.3903 80 -78.5367 81 -77.5999 82 -78.5161 83 -78.4237 84 -78.4963 85 -77.4253 86 -78.4548 87 -78.5498 88 -78.1273 89 -77.9346 90 -78.5431 91 -78.3993 92 -78.4609 93 -78.1956 94 -78.3596 95 -78.6511 96 -78.3531 97 -78.4609 98 -78.4074 99 -77.7645 100 -78.3947 101 -78.0020 102 -78.2114 103 -77.9487 104 -78.7462 105 -78.9001 106 -78.4312 107 -78.5425 108 -78.6935 109 -78.9041 110 -78.5806 111 -78.6956 112 -78.6304 113 -78.5169 114 -77.9461 115 -78.8687 116 -78.8777 117 -79.3505 118 -79.1197 119 -78.6673 120 -78.7534 121 -78.8448 122 -78.6773 123 -78.1847 124 -78.6457 125 -78.1919 126 -78.5161 127 -78.4548 128 -78.5431 129 -78.1956 130 -78.3531 131 -78.3947 132 -77.9487 133 -78.9001 134 -78.4312 135 -78.5425 136 -78.6956 137 -78.8687 138 -79.1197 139 -78.6773 140 -78.6457 141 -42.6266 142 -42.1770 143 -41.9483 144 -42.4253 145 -41.9771 146 -42.1757 147 -41.3197 148 -41.7234 149 -42.3539 150 -42.3841 151 -41.9241 152 -41.9953 153 -41.6741 154 -42.3947 155 -41.8501 156 -41.1601 157 -42.6266 158 -42.2208 159 -42.5726 160 -42.1770 161 -42.1783 162 -42.7872 163 -41.7293 164 -42.1672 165 -42.7940 166 -42.1857 167 -42.2210 168 -41.7587 169 -41.6770 170 -42.2584 171 -41.9483 172 -42.6981 173 -42.4253 174 -42.3896 175 -41.4256 176 -42.6611 177 -42.1416 178 -40.8432 179 -41.9771 180 -42.1757 181 -41.3197 182 -41.7564 183 -41.7234 184 -42.3539 185 -42.3841 186 -42.2196 187 -41.9241 188 -41.9953 189 -41.6741 190 -42.0651 191 -42.3947 192 -41.8501 193 -41.1601 194 -42.2901 195 -42.2208 196 -42.5726 197 -42.5172 198 -42.1783 199 -42.7872 200 -42.7299 201 -41.7293 202 -42.1672 203 -42.7940 204 -42.2204 205 -42.1857 206 -42.2210 207 -41.7587 208 -41.9679 209 -41.6770 210 -42.2055 211 -42.2584 212 -42.1997 213 -42.6981 214 -42.3896 215 -41.4256 216 -42.6611 217 -42.1416 218 -40.8432 219 -41.7564 220 -42.2196 221 -42.0651 222 -42.2901 223 -42.5172 224 -42.7299 225 -42.2204 226 -41.9679 227 -42.2055 228 -42.1997 229 -39.4046 230 -38.6621 231 -38.8601 232 -38.7360 233 -38.7607 234 -39.4046 235 -39.0759 236 -38.6621 237 -38.8152 238 -38.8601 239 -38.7360 240 -38.7607 241 -38.8005 242 -39.0759 243 -38.8152 244 -38.8005 245 -96.6405 246 -96.4766 247 -97.1131 248 -96.7987 249 -96.6940 250 -96.6405 251 -97.3875 252 -96.4766 253 -97.1155 254 -97.1131 255 -96.7987 256 -96.6940 257 -96.1264 258 -97.3875 259 -97.1155 260 -96.1264 E-fermi : -3.4205 XC(G=0): -4.1953 alpha+bet : -3.4415 Fermi energy: -3.4205008186 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1059 2.00000 2 -32.1059 2.00000 3 -31.7942 2.00000 4 -31.7942 2.00000 5 -31.5889 2.00000 6 -31.5889 2.00000 7 -31.5496 2.00000 8 -31.5496 2.00000 9 -31.5307 2.00000 10 -31.5307 2.00000 11 -31.4906 2.00000 12 -31.4906 2.00000 13 -31.4610 2.00000 14 -31.4610 2.00000 15 -31.3833 2.00000 16 -31.3833 2.00000 17 -27.3401 2.00000 18 -27.3401 2.00000 19 -27.3116 2.00000 20 -27.3116 2.00000 21 -27.2672 2.00000 22 -27.2672 2.00000 23 -27.1709 2.00000 24 -27.1709 2.00000 25 -27.0500 2.00000 26 -27.0500 2.00000 27 -26.9818 2.00000 28 -26.9818 2.00000 29 -26.4530 2.00000 30 -26.4530 2.00000 31 -26.4428 2.00000 32 -26.4428 2.00000 33 -23.9799 2.00000 34 -23.9799 2.00000 35 -23.8033 2.00000 36 -23.8033 2.00000 37 -23.7455 2.00000 38 -23.7454 2.00000 39 -23.6492 2.00000 40 -23.6483 2.00000 41 -23.5838 2.00000 42 -23.5829 2.00000 43 -23.5744 2.00000 44 -23.5734 2.00000 45 -23.5075 2.00000 46 -23.5051 2.00000 47 -23.4719 2.00000 48 -23.4703 2.00000 49 -23.4354 2.00000 50 -23.4342 2.00000 51 -23.4153 2.00000 52 -23.4129 2.00000 53 -23.4109 2.00000 54 -23.4104 2.00000 55 -23.3958 2.00000 56 -23.3951 2.00000 57 -23.3676 2.00000 58 -23.3674 2.00000 59 -23.3290 2.00000 60 -23.3283 2.00000 61 -23.2937 2.00000 62 -23.2937 2.00000 63 -23.2870 2.00000 64 -23.2870 2.00000 65 -23.2264 2.00000 66 -23.2262 2.00000 67 -23.1938 2.00000 68 -23.1937 2.00000 69 -23.1299 2.00000 70 -23.1271 2.00000 71 -23.1130 2.00000 72 -23.1089 2.00000 73 -23.1050 2.00000 74 -23.1043 2.00000 75 -23.0896 2.00000 76 -23.0868 2.00000 77 -23.0810 2.00000 78 -23.0795 2.00000 79 -23.0632 2.00000 80 -23.0620 2.00000 81 -23.0500 2.00000 82 -23.0491 2.00000 83 -23.0395 2.00000 84 -23.0391 2.00000 85 -23.0227 2.00000 86 -23.0226 2.00000 87 -23.0117 2.00000 88 -23.0116 2.00000 89 -22.9955 2.00000 90 -22.9951 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0.045452 -0.045956 5.98454 10.88069 13.54106 0.003855 -0.004538 0.026871 0.03624 14.07311 12.21636 0.003098 0.056911 0.037346 1.07557 8.52889 11.77144 -0.006104 -0.007340 -0.002501 6.68637 17.10997 13.82984 0.004719 -0.006735 -0.006566 0.46516 1.10595 21.15943 0.030013 0.005553 0.001506 1.27643 8.39462 13.30744 0.001864 -0.005918 0.013685 6.35868 16.98889 12.30171 -0.016311 -0.022309 -0.017863 0.81877 2.53412 20.62560 0.004420 0.045341 -0.008807 2.28707 8.23213 9.13493 -0.009457 -0.013233 0.000041 3.08418 7.16387 8.29672 -0.009178 -0.004342 -0.018691 0.58191 24.33755 11.59924 0.008162 0.018855 -0.011601 5.76752 14.30697 13.67075 0.026218 0.000103 0.028161 0.26211 24.41685 13.12152 0.007198 0.024723 0.048717 6.21970 12.80750 13.87636 -0.003435 0.028088 -0.046718 5.02355 19.18286 18.41316 0.013738 0.007646 0.030663 -0.01696 21.52735 19.59507 -0.016920 -0.026996 0.002976 4.75960 20.75160 18.49577 -0.025277 0.029883 -0.012268 0.17106 19.92590 19.96305 -0.018403 0.017229 -0.007649 5.95558 19.92147 11.24471 -0.004816 -0.013867 -0.011925 1.84285 5.50551 14.11274 -0.013390 -0.017049 -0.008018 5.97848 13.13965 20.44611 0.069043 0.100625 0.002959 0.57078 14.95442 17.74046 -0.017026 -0.015567 0.010221 6.67668 21.21475 11.81707 -0.000935 -0.008020 0.004993 1.06199 4.20941 13.64621 -0.015418 -0.060628 0.001189 6.43656 14.65170 20.88328 0.009982 -0.015965 0.021989 -0.22912 14.35453 16.49906 -0.008912 -0.019846 0.023983 1.62055 20.54364 16.53068 -0.005174 0.004655 0.003051 6.16146 4.87241 8.84275 -0.026804 0.035223 0.022759 1.44368 18.22719 19.72003 0.024751 0.002937 -0.024578 4.81809 10.40284 18.28373 -0.005110 -0.010525 0.004357 0.36118 20.80939 17.40390 0.001059 -0.008848 0.018229 7.58805 4.53150 8.32101 -0.062602 -0.008796 0.020626 0.27408 18.06654 20.70114 0.041143 -0.004619 0.004738 6.27604 9.87848 18.43819 0.003642 -0.010981 0.021727 6.46272 23.46906 13.40079 -0.007332 -0.012086 0.027092 0.20071 2.25557 11.23279 0.027324 0.007917 0.037785 -0.50567 11.64674 15.48030 0.005793 -0.013978 -0.021756 4.92998 23.61365 13.54106 0.003855 -0.004538 0.026871 1.09080 1.34016 12.21636 0.003098 0.056911 0.037346 0.62226 12.67023 15.07421 0.021326 -0.001663 -0.024289 0.02101 21.26184 11.77144 -0.006104 -0.007340 -0.002501 7.74093 4.37702 13.82984 0.004719 -0.006735 -0.006566 -0.58939 13.83891 21.15943 0.030013 0.005553 0.001506 6.56955 14.59439 16.73210 -0.006273 0.040189 -0.017364 0.22187 21.12757 13.30744 0.001864 -0.005918 0.013685 7.41324 4.25594 12.30171 -0.016311 -0.022309 -0.017863 -0.23579 15.26708 20.62560 0.004420 0.045341 -0.008807 6.17185 13.08314 16.95648 0.012093 0.011412 0.009893 1.23251 20.96509 9.13493 -0.009457 -0.013233 0.000041 5.03830 17.53331 16.87261 0.007308 -0.010814 -0.015554 2.02962 19.89682 8.29672 -0.009178 -0.004342 -0.018691 3.59451 18.07749 17.19802 0.005862 -0.016114 0.005930 6.82208 1.57402 13.67075 0.026218 0.000103 0.028161 7.27426 0.07455 13.87636 -0.003435 0.028088 -0.046718 6.07810 6.44991 18.41316 0.013738 0.007646 0.030663 1.03760 8.79440 19.59507 -0.016920 -0.026996 0.002976 5.81416 8.01864 18.49577 -0.025277 0.029883 -0.012268 1.22562 7.19294 19.96305 -0.018403 0.017229 -0.007649 1.62534 2.22147 17.74046 -0.017026 -0.015567 0.010221 0.82544 1.62158 16.49906 -0.008912 -0.019846 0.023983 3.76353 23.13579 18.28373 -0.005110 -0.010525 0.004357 5.22148 22.61144 18.43819 0.003642 -0.010981 0.021727 -1.56023 24.37969 15.48030 0.005793 -0.013978 -0.021756 -0.43230 25.40319 15.07421 0.021326 -0.001663 -0.024289 7.62411 1.86144 16.73210 -0.006273 0.040189 -0.017364 7.22641 0.35018 16.95648 0.012093 0.011412 0.009893 6.09286 4.80035 16.87261 0.007308 -0.010814 -0.015554 4.64907 5.34454 17.19802 0.005862 -0.016114 0.005930 -0.62222 7.89569 9.16138 -0.030804 0.009264 0.012623 4.77778 9.90993 10.31057 -0.011686 -0.003573 0.010343 5.82965 6.67366 14.08207 -0.004196 0.001957 0.007203 1.93305 18.93989 11.28786 0.005017 0.001606 0.001993 5.72521 2.58808 18.85062 0.012830 -0.004508 0.020919 -1.67678 20.62865 9.16138 -0.030804 0.009264 0.012623 -0.79311 17.44610 16.68802 -0.013573 -0.000825 -0.005942 3.72322 22.64288 10.31057 -0.011686 -0.003573 0.010343 2.79945 15.68033 15.34734 -0.008406 -0.003070 -0.014214 4.77509 19.40661 14.08207 -0.004196 0.001957 0.007203 2.98761 6.20694 11.28786 0.005017 0.001606 0.001993 4.67065 15.32104 18.85062 0.012830 -0.004508 0.020919 1.78110 12.71879 19.00534 0.007177 -0.013378 -0.003818 0.26145 4.71315 16.68802 -0.013573 -0.000825 -0.005942 3.85401 2.94737 15.34734 -0.008406 -0.003070 -0.014214 2.83565 -0.01416 19.00534 0.007177 -0.013378 -0.003818 1.64055 9.80864 10.32564 -0.010271 -0.013048 0.004984 7.76293 10.38461 11.20075 -0.012130 -0.003885 0.004870 3.12050 5.99885 15.62311 -0.002911 -0.003418 -0.007402 4.70324 19.64070 9.63877 0.004226 0.012865 -0.003089 2.80045 3.58964 18.38444 0.011749 -0.002979 -0.013914 0.58599 22.54160 10.32564 -0.010271 -0.013048 0.004984 5.97743 16.22543 15.51901 -0.011528 -0.020861 0.004488 6.70837 23.11757 11.20075 -0.012130 -0.003885 0.004870 -0.15244 14.95493 14.48497 -0.003349 -0.021619 0.011598 2.06594 18.73181 15.62311 -0.002911 -0.003418 -0.007402 5.75780 6.90775 9.63877 0.004226 0.012865 -0.003089 1.74589 16.32259 18.38444 0.011749 -0.002979 -0.013914 4.50455 11.96008 19.96195 -0.003705 0.003736 -0.011968 7.03199 3.49248 15.51901 -0.011528 -0.020861 0.004488 0.90212 2.22197 14.48497 -0.003349 -0.021619 0.011598 3.44999 24.69303 19.96195 -0.003705 0.003736 -0.011968 ----------------------------------------------------------------------------------- total drift: 0.125922 0.080735 0.187058 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5156511159 eV energy without entropy= -1371.5156511159 energy(sigma->0) = -1371.51565112 d Force = 0.3592103E-03[ 0.721E-04, 0.646E-03] d Energy = 0.3374504E-03 0.218E-04 d Force = 0.5618178E+01[ 0.562E+01, 0.562E+01] d Ewald = 0.5618176E+01 0.126E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4223027E-02 (-0.1874035E+00) number of electron 1119.9999942 magnetization augmentation part 70.0736510 magnetization free energy = -0.135059063985E+04 energy without entropy= -0.135059063985E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4018682E-02 (-0.4485746E-02) number of electron 1119.9999942 magnetization augmentation part 70.0736089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9555 0.9555 free energy = -0.135059465854E+04 energy without entropy= -0.135059465854E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2002596E-03 (-0.1051051E-03) number of electron 1119.9999942 magnetization augmentation part 70.0735915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 1.0471 1.8673 free energy = -0.135059445828E+04 energy without entropy= -0.135059445828E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.4498132E-04 (-0.6566992E-04) number of electron 1119.9999942 magnetization augmentation part 70.0735915 magnetization free energy = -0.135059441329E+04 energy without entropy= -0.135059441329E+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 -43.4423 2 -42.8008 3 -43.4423 4 -42.8300 5 -42.9907 6 -42.9347 7 -42.7710 8 -42.8008 9 -42.5990 10 -42.8300 11 -42.9907 12 -43.0273 13 -42.9347 14 -42.7710 15 -42.5990 16 -43.0273 17 -98.1091 18 -98.9021 19 -98.8176 20 -98.0925 21 -98.1091 22 -98.6714 23 -98.8796 24 -98.9021 25 -98.8176 26 -98.0925 27 -98.9218 28 -98.6714 29 -98.8796 30 -98.6000 31 -98.9218 32 -98.6000 33 -77.7204 34 -77.9188 35 -77.9218 36 -77.2634 37 -78.8835 38 -77.7204 39 -78.2197 40 -78.5409 41 -78.3832 42 -78.5357 43 -77.6053 44 -78.4282 45 -78.4851 46 -77.4284 47 -78.5510 48 -78.1133 49 -77.9325 50 -77.9188 51 -78.4002 52 -78.4665 53 -77.9218 54 -78.3596 55 -78.6446 56 -78.4500 57 -78.4056 58 -77.7699 59 -77.2634 60 -77.9919 61 -78.2012 62 -78.7428 63 -78.6889 64 -78.9011 65 -78.5883 66 -78.6330 67 -78.5104 68 -77.9427 69 -78.8835 70 -78.8742 71 -79.3552 72 -78.6615 73 -78.7490 74 -78.8514 75 -78.1761 76 -78.2197 77 -78.5409 78 -78.1917 79 -78.3832 80 -78.5357 81 -77.6053 82 -78.5159 83 -78.4282 84 -78.4851 85 -77.4284 86 -78.4553 87 -78.5510 88 -78.1133 89 -77.9325 90 -78.5549 91 -78.4002 92 -78.4665 93 -78.1996 94 -78.3596 95 -78.6446 96 -78.3382 97 -78.4500 98 -78.4056 99 -77.7699 100 -78.4020 101 -77.9919 102 -78.2012 103 -77.9464 104 -78.7428 105 -78.8999 106 -78.4392 107 -78.5464 108 -78.6889 109 -78.9011 110 -78.5883 111 -78.6955 112 -78.6330 113 -78.5104 114 -77.9427 115 -78.8730 116 -78.8742 117 -79.3552 118 -79.1135 119 -78.6615 120 -78.7490 121 -78.8514 122 -78.6749 123 -78.1761 124 -78.6451 125 -78.1917 126 -78.5159 127 -78.4553 128 -78.5549 129 -78.1996 130 -78.3382 131 -78.4020 132 -77.9464 133 -78.8999 134 -78.4392 135 -78.5464 136 -78.6955 137 -78.8730 138 -79.1135 139 -78.6749 140 -78.6451 141 -42.6320 142 -42.1929 143 -41.9529 144 -42.4195 145 -41.9658 146 -42.1710 147 -41.3491 148 -41.7194 149 -42.3458 150 -42.3846 151 -41.9276 152 -41.9808 153 -41.6646 154 -42.3944 155 -41.8545 156 -41.1533 157 -42.6320 158 -42.2158 159 -42.5826 160 -42.1929 161 -42.1764 162 -42.7836 163 -41.7251 164 -42.1603 165 -42.8062 166 -42.1808 167 -42.2080 168 -41.7651 169 -41.6631 170 -42.2529 171 -41.9529 172 -42.6900 173 -42.4195 174 -42.3971 175 -41.4352 176 -42.6712 177 -42.1458 178 -40.8500 179 -41.9658 180 -42.1710 181 -41.3491 182 -41.7604 183 -41.7194 184 -42.3458 185 -42.3846 186 -42.2233 187 -41.9276 188 -41.9808 189 -41.6646 190 -42.0727 191 -42.3944 192 -41.8545 193 -41.1533 194 -42.2931 195 -42.2158 196 -42.5826 197 -42.5019 198 -42.1764 199 -42.7836 200 -42.7223 201 -41.7251 202 -42.1603 203 -42.8062 204 -42.2123 205 -42.1808 206 -42.2080 207 -41.7651 208 -41.9684 209 -41.6631 210 -42.2048 211 -42.2529 212 -42.2041 213 -42.6900 214 -42.3971 215 -41.4352 216 -42.6712 217 -42.1458 218 -40.8500 219 -41.7604 220 -42.2233 221 -42.0727 222 -42.2931 223 -42.5019 224 -42.7223 225 -42.2123 226 -41.9684 227 -42.2048 228 -42.2041 229 -39.4005 230 -38.6588 231 -38.8569 232 -38.7311 233 -38.7616 234 -39.4005 235 -39.0765 236 -38.6588 237 -38.8139 238 -38.8569 239 -38.7311 240 -38.7616 241 -38.8014 242 -39.0765 243 -38.8139 244 -38.8014 245 -96.6363 246 -96.4745 247 -97.1102 248 -96.7952 249 -96.6939 250 -96.6363 251 -97.3889 252 -96.4745 253 -97.1190 254 -97.1102 255 -96.7952 256 -96.6939 257 -96.1282 258 -97.3889 259 -97.1190 260 -96.1282 E-fermi : -3.4228 XC(G=0): -4.1960 alpha+bet : -3.4415 Fermi energy: -3.4227615713 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1017 2.00000 2 -32.1017 2.00000 3 -31.7948 2.00000 4 -31.7948 2.00000 5 -31.5857 2.00000 6 -31.5857 2.00000 7 -31.5484 2.00000 8 -31.5484 2.00000 9 -31.5318 2.00000 10 -31.5318 2.00000 11 -31.4914 2.00000 12 -31.4914 2.00000 13 -31.4561 2.00000 14 -31.4561 2.00000 15 -31.3801 2.00000 16 -31.3801 2.00000 17 -27.3404 2.00000 18 -27.3404 2.00000 19 -27.3097 2.00000 20 -27.3097 2.00000 21 -27.2679 2.00000 22 -27.2679 2.00000 23 -27.1641 2.00000 24 -27.1641 2.00000 25 -27.0518 2.00000 26 -27.0518 2.00000 27 -26.9835 2.00000 28 -26.9835 2.00000 29 -26.4503 2.00000 30 -26.4503 2.00000 31 -26.4499 2.00000 32 -26.4499 2.00000 33 -23.9873 2.00000 34 -23.9873 2.00000 35 -23.7955 2.00000 36 -23.7955 2.00000 37 -23.7444 2.00000 38 -23.7444 2.00000 39 -23.6538 2.00000 40 -23.6528 2.00000 41 -23.5826 2.00000 42 -23.5817 2.00000 43 -23.5767 2.00000 44 -23.5759 2.00000 45 -23.5123 2.00000 46 -23.5104 2.00000 47 -23.4664 2.00000 48 -23.4655 2.00000 49 -23.4347 2.00000 50 -23.4335 2.00000 51 -23.4157 2.00000 52 -23.4122 2.00000 53 -23.4112 2.00000 54 -23.4108 2.00000 55 -23.3966 2.00000 56 -23.3957 2.00000 57 -23.3649 2.00000 58 -23.3648 2.00000 59 -23.3237 2.00000 60 -23.3229 2.00000 61 -23.2881 2.00000 62 -23.2879 2.00000 63 -23.2867 2.00000 64 -23.2865 2.00000 65 -23.2207 2.00000 66 -23.2206 2.00000 67 -23.1965 2.00000 68 -23.1964 2.00000 69 -23.1303 2.00000 70 -23.1279 2.00000 71 -23.1187 2.00000 72 -23.1144 2.00000 73 -23.0990 2.00000 74 -23.0982 2.00000 75 -23.0884 2.00000 76 -23.0858 2.00000 77 -23.0815 2.00000 78 -23.0800 2.00000 79 -23.0643 2.00000 80 -23.0630 2.00000 81 -23.0561 2.00000 82 -23.0550 2.00000 83 -23.0348 2.00000 84 -23.0342 2.00000 85 -23.0197 2.00000 86 -23.0197 2.00000 87 -23.0087 2.00000 88 -23.0085 2.00000 89 -22.9992 2.00000 90 -22.9990 2.00000 91 -22.9192 2.00000 92 -22.9192 2.00000 93 -22.8860 2.00000 94 -22.8858 2.00000 95 -22.8736 2.00000 96 -22.8735 2.00000 97 -22.8440 2.00000 98 -22.8440 2.00000 99 -22.8351 2.00000 100 -22.8350 2.00000 101 -22.8239 2.00000 102 -22.8237 2.00000 103 -22.7934 2.00000 104 -22.7933 2.00000 105 -22.7662 2.00000 106 -22.7662 2.00000 107 -22.7473 2.00000 108 -22.7473 2.00000 109 -22.6846 2.00000 110 -22.6846 2.00000 111 -22.5241 2.00000 112 -22.5239 2.00000 113 -22.3743 2.00000 114 -22.3742 2.00000 115 -22.3603 2.00000 116 -22.3603 2.00000 117 -22.2867 2.00000 118 -22.2867 2.00000 119 -22.1837 2.00000 120 -22.1837 2.00000 121 -22.1521 2.00000 122 -22.1521 2.00000 123 -22.1061 2.00000 124 -22.1060 2.00000 125 -17.0227 2.00000 126 -17.0227 2.00000 127 -16.7747 2.00000 128 -16.7747 2.00000 129 -16.6906 2.00000 130 -16.6906 2.00000 131 -16.3693 2.00000 132 -16.3692 2.00000 133 -16.3612 2.00000 134 -16.3612 2.00000 135 -16.3039 2.00000 136 -16.3039 2.00000 137 -16.0592 2.00000 138 -16.0592 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-0.003440 0.016714 -0.027513 5.98278 10.88143 13.54339 0.004198 -0.004910 0.024846 0.03484 14.07921 12.22019 0.010841 0.048480 0.044331 1.07497 8.52859 11.77102 -0.004234 -0.004090 -0.002308 6.68685 17.10946 13.83001 0.007892 0.002193 -0.023667 0.46664 1.10737 21.15843 0.026127 -0.007475 0.013565 1.27630 8.39468 13.30735 -0.000400 -0.007357 0.009503 6.35844 16.98833 12.30145 -0.006505 -0.009640 -0.002981 0.82136 2.53406 20.62456 0.007992 0.039265 -0.017028 2.28503 8.23252 9.13536 -0.006014 -0.033682 -0.009856 3.07928 7.16332 8.29328 -0.020358 0.001564 -0.010533 0.58146 24.33825 11.60074 -0.000966 0.001612 -0.018426 5.76865 14.30691 13.67175 0.018586 -0.021390 0.013990 0.26258 24.41845 13.12460 0.002456 0.018481 0.038968 6.22286 12.80849 13.87212 0.007773 0.004823 -0.031408 5.02264 19.18364 18.41400 0.013502 -0.007992 0.023162 -0.01868 21.52649 19.59565 0.001319 -0.010791 0.003596 4.75879 20.75202 18.49563 -0.018592 0.024601 -0.009821 0.17052 19.92448 19.96262 -0.000365 0.010724 0.002785 5.95536 19.92024 11.24363 0.006578 -0.008398 -0.000235 1.84387 5.50542 14.11297 -0.015270 -0.016089 -0.008091 5.97946 13.14412 20.44626 0.027821 0.064527 0.005030 0.57199 14.95342 17.73975 -0.010217 -0.002707 0.009606 6.67617 21.21381 11.81699 -0.000118 -0.014550 0.004906 1.06196 4.20934 13.64577 -0.009730 -0.025812 -0.006057 6.43999 14.65469 20.88445 0.003555 -0.017864 0.018584 -0.22864 14.35435 16.49836 -0.010771 -0.016134 0.009862 1.62138 20.54419 16.53112 -0.005583 0.001183 0.001174 6.16134 4.87228 8.84376 -0.004440 0.013064 0.009613 1.44483 18.22731 19.72021 0.007745 0.018866 -0.000225 4.81828 10.40360 18.28229 -0.012152 -0.001218 0.006620 0.36221 20.80880 17.40553 0.011551 -0.003335 0.011539 7.58804 4.53075 8.32133 -0.024863 0.015595 0.010762 0.27495 18.06531 20.70183 0.052971 0.010397 -0.002783 6.27585 9.87851 18.43887 -0.007604 -0.007987 0.011548 6.46016 23.46745 13.39914 -0.002119 -0.013719 0.024163 0.20055 2.25653 11.23464 0.005027 0.030022 0.024021 -0.50846 11.64265 15.47906 0.027151 -0.015514 -0.029171 4.92822 23.61438 13.54339 0.004198 -0.004910 0.024846 1.08940 1.34625 12.22019 0.010841 0.048480 0.044331 0.61632 12.67013 15.07451 0.021136 -0.012024 -0.026119 0.02041 21.26154 11.77102 -0.004234 -0.004090 -0.002308 7.74141 4.37651 13.83001 0.007892 0.002193 -0.023667 -0.58792 13.84032 21.15843 0.026127 -0.007475 0.013565 6.56903 14.59597 16.73256 -0.007599 0.022224 -0.013247 0.22174 21.12764 13.30735 -0.000400 -0.007357 0.009503 7.41300 4.25538 12.30145 -0.006505 -0.009640 -0.002981 -0.23319 15.26702 20.62456 0.007992 0.039265 -0.017028 6.17215 13.08316 16.95678 0.004240 0.007028 -0.003049 1.23047 20.96548 9.13536 -0.006014 -0.033682 -0.009856 5.03835 17.53265 16.87346 0.005199 -0.009287 -0.016144 2.02472 19.89628 8.29328 -0.020358 0.001564 -0.010533 3.59454 18.07639 17.20000 -0.004740 -0.015668 -0.002199 6.82321 1.57396 13.67175 0.018586 -0.021390 0.013990 7.27742 0.07553 13.87212 0.007773 0.004823 -0.031408 6.07720 6.45069 18.41400 0.013502 -0.007992 0.023162 1.03588 8.79354 19.59565 0.001319 -0.010791 0.003596 5.81335 8.01907 18.49563 -0.018592 0.024601 -0.009821 1.22508 7.19152 19.96262 -0.000365 0.010724 0.002785 1.62654 2.22047 17.73975 -0.010217 -0.002707 0.009606 0.82592 1.62139 16.49836 -0.010771 -0.016134 0.009862 3.76372 23.13655 18.28229 -0.012152 -0.001218 0.006620 5.22129 22.61146 18.43887 -0.007604 -0.007987 0.011548 -1.56302 24.37561 15.47906 0.027151 -0.015514 -0.029171 -0.43824 25.40309 15.07451 0.021136 -0.012024 -0.026119 7.62359 1.86301 16.73256 -0.007599 0.022224 -0.013247 7.22671 0.35020 16.95678 0.004240 0.007028 -0.003049 6.09291 4.79969 16.87346 0.005199 -0.009287 -0.016144 4.64910 5.34343 17.20000 -0.004740 -0.015668 -0.002199 -0.62421 7.89683 9.16083 -0.026867 0.009171 0.013840 4.77764 9.91045 10.31108 -0.011705 -0.007648 0.008512 5.83002 6.67343 14.08236 -0.004316 0.002536 0.004975 1.93301 18.93947 11.28746 0.004689 0.004910 0.001883 5.72593 2.58719 18.85172 0.008417 -0.007451 0.017624 -1.67877 20.62978 9.16083 -0.026867 0.009171 0.013840 -0.79269 17.44588 16.68702 -0.013578 0.000492 -0.008662 3.72308 22.64341 10.31108 -0.011705 -0.007648 0.008512 2.79963 15.67997 15.34675 -0.009148 -0.002037 -0.012390 4.77546 19.40638 14.08236 -0.004316 0.002536 0.004975 2.98757 6.20651 11.28746 0.004689 0.004910 0.001883 4.67137 15.32015 18.85172 0.008417 -0.007451 0.017624 1.78224 12.71755 19.00500 0.004649 -0.010726 -0.007832 0.26187 4.71293 16.68702 -0.013578 0.000492 -0.008662 3.85419 2.94702 15.34675 -0.009148 -0.002037 -0.012390 2.83679 -0.01540 19.00500 0.004649 -0.010726 -0.007832 1.64068 9.80837 10.32582 -0.010677 -0.011672 0.003324 7.76333 10.38422 11.20150 -0.014979 -0.004470 0.004833 3.12112 5.99847 15.62265 -0.003932 -0.000809 -0.004451 4.70389 19.64145 9.63795 0.002211 0.010829 -0.001657 2.80071 3.58953 18.38344 0.014591 -0.000609 -0.010102 0.58612 22.54132 10.32582 -0.010677 -0.011672 0.003324 5.97731 16.22528 15.51971 -0.010646 -0.019658 0.001501 6.70877 23.11718 11.20150 -0.014979 -0.004470 0.004833 -0.15245 14.95240 14.48425 -0.003439 -0.015205 0.007598 2.06656 18.73143 15.62265 -0.003932 -0.000809 -0.004451 5.75845 6.90849 9.63795 0.002211 0.010829 -0.001657 1.74615 16.32249 18.38344 0.014591 -0.000609 -0.010102 4.50581 11.96366 19.95927 -0.005585 -0.002082 -0.009247 7.03187 3.49232 15.51971 -0.010646 -0.019658 0.001501 0.90211 2.21944 14.48425 -0.003439 -0.015205 0.007598 3.45125 24.69662 19.95927 -0.005585 -0.002082 -0.009247 ----------------------------------------------------------------------------------- total drift: 0.164614 0.134677 0.270840 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5217960300 eV energy without entropy= -1371.5217960300 energy(sigma->0) = -1371.52179603 d Force = 0.5767833E-02[ 0.340E-02, 0.814E-02] d Energy = 0.6144914E-02-0.377E-03 d Force = 0.8582888E+01[ 0.860E+01, 0.856E+01] d Ewald = 0.8582889E+01-0.111E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006145 1 .order -0.005768 -0.008138 -0.003398 (g-gl).g = 0.224E-01 g.g = 0.244E-01 gl.gl = 0.195E-01 g(Force) = 0.244E-01 g(Stress)= 0.000E+00 ortho = 0.472E-03 gamma = 1.14823 trial = 0.32573 opt step = 0.55925 (harmonic = 0.55925) maximal distance =0.01046326 next E = -1371.522637 (d E = -0.00699) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1265115E-02 (-0.9724192E-01) number of electron 1119.9999936 magnetization augmentation part 70.0752453 magnetization free energy = -0.135059572339E+04 energy without entropy= -0.135059572339E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2116453E-02 (-0.2400283E-02) number of electron 1119.9999936 magnetization augmentation part 70.0751198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9648 0.9648 free energy = -0.135059783984E+04 energy without entropy= -0.135059783984E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1111917E-03 (-0.5632609E-04) number of electron 1119.9999936 magnetization augmentation part 70.0750811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 1.0333 1.8843 free energy = -0.135059772865E+04 energy without entropy= -0.135059772865E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.2351581E-04 (-0.3780123E-04) number of electron 1119.9999936 magnetization augmentation part 70.0750811 magnetization free energy = -0.135059770514E+04 energy without entropy= -0.135059770514E+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 -43.4437 2 -42.7948 3 -43.4437 4 -42.8308 5 -42.9905 6 -42.9405 7 -42.7745 8 -42.7948 9 -42.6053 10 -42.8308 11 -42.9905 12 -43.0243 13 -42.9405 14 -42.7745 15 -42.6053 16 -43.0243 17 -98.1112 18 -98.8994 19 -98.8115 20 -98.0953 21 -98.1112 22 -98.6679 23 -98.8758 24 -98.8994 25 -98.8115 26 -98.0953 27 -98.9264 28 -98.6679 29 -98.8758 30 -98.5968 31 -98.9264 32 -98.5968 33 -77.7235 34 -77.9256 35 -77.9270 36 -77.2562 37 -78.8876 38 -77.7235 39 -78.2174 40 -78.5366 41 -78.3782 42 -78.5333 43 -77.6095 44 -78.4276 45 -78.4752 46 -77.4330 47 -78.5524 48 -78.1046 49 -77.9310 50 -77.9256 51 -78.4007 52 -78.4693 53 -77.9270 54 -78.3589 55 -78.6394 56 -78.4436 57 -78.4021 58 -77.7745 59 -77.2562 60 -77.9819 61 -78.1948 62 -78.7403 63 -78.6847 64 -78.8979 65 -78.5966 66 -78.6353 67 -78.5048 68 -77.9426 69 -78.8876 70 -78.8712 71 -79.3570 72 -78.6560 73 -78.7453 74 -78.8605 75 -78.1704 76 -78.2174 77 -78.5366 78 -78.1905 79 -78.3782 80 -78.5333 81 -77.6095 82 -78.5133 83 -78.4276 84 -78.4752 85 -77.4330 86 -78.4577 87 -78.5524 88 -78.1046 89 -77.9310 90 -78.5654 91 -78.4007 92 -78.4693 93 -78.2024 94 -78.3589 95 -78.6394 96 -78.3299 97 -78.4436 98 -78.4021 99 -77.7745 100 -78.4097 101 -77.9819 102 -78.1948 103 -77.9421 104 -78.7403 105 -78.9011 106 -78.4462 107 -78.5502 108 -78.6847 109 -78.8979 110 -78.5966 111 -78.6948 112 -78.6353 113 -78.5048 114 -77.9426 115 -78.8766 116 -78.8712 117 -79.3570 118 -79.1087 119 -78.6560 120 -78.7453 121 -78.8605 122 -78.6720 123 -78.1704 124 -78.6454 125 -78.1905 126 -78.5133 127 -78.4577 128 -78.5654 129 -78.2024 130 -78.3299 131 -78.4097 132 -77.9421 133 -78.9011 134 -78.4462 135 -78.5502 136 -78.6948 137 -78.8766 138 -79.1087 139 -78.6720 140 -78.6454 141 -42.6362 142 -42.2047 143 -41.9555 144 -42.4160 145 -41.9569 146 -42.1673 147 -41.3708 148 -41.7148 149 -42.3395 150 -42.3882 151 -41.9299 152 -41.9696 153 -41.6587 154 -42.3945 155 -41.8563 156 -41.1492 157 -42.6362 158 -42.2111 159 -42.5908 160 -42.2047 161 -42.1745 162 -42.7827 163 -41.7205 164 -42.1550 165 -42.8166 166 -42.1758 167 -42.1989 168 -41.7719 169 -41.6519 170 -42.2458 171 -41.9555 172 -42.6853 173 -42.4160 174 -42.4023 175 -41.4432 176 -42.6794 177 -42.1510 178 -40.8568 179 -41.9569 180 -42.1673 181 -41.3708 182 -41.7641 183 -41.7148 184 -42.3395 185 -42.3882 186 -42.2269 187 -41.9299 188 -41.9696 189 -41.6587 190 -42.0787 191 -42.3945 192 -41.8563 193 -41.1492 194 -42.2963 195 -42.2111 196 -42.5908 197 -42.4917 198 -42.1745 199 -42.7827 200 -42.7160 201 -41.7205 202 -42.1550 203 -42.8166 204 -42.2068 205 -42.1758 206 -42.1989 207 -41.7719 208 -41.9678 209 -41.6519 210 -42.2048 211 -42.2458 212 -42.2073 213 -42.6853 214 -42.4023 215 -41.4432 216 -42.6794 217 -42.1510 218 -40.8568 219 -41.7641 220 -42.2269 221 -42.0787 222 -42.2963 223 -42.4917 224 -42.7160 225 -42.2068 226 -41.9678 227 -42.2048 228 -42.2073 229 -39.3957 230 -38.6551 231 -38.8538 232 -38.7263 233 -38.7626 234 -39.3957 235 -39.0776 236 -38.6551 237 -38.8134 238 -38.8538 239 -38.7263 240 -38.7626 241 -38.8026 242 -39.0776 243 -38.8134 244 -38.8026 245 -96.6320 246 -96.4718 247 -97.1081 248 -96.7913 249 -96.6943 250 -96.6320 251 -97.3899 252 -96.4718 253 -97.1223 254 -97.1081 255 -96.7913 256 -96.6943 257 -96.1292 258 -97.3899 259 -97.1223 260 -96.1292 E-fermi : -3.4228 XC(G=0): -4.1957 alpha+bet : -3.4415 Fermi energy: -3.4227652986 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0968 2.00000 2 -32.0968 2.00000 3 -31.7958 2.00000 4 -31.7958 2.00000 5 -31.5825 2.00000 6 -31.5825 2.00000 7 -31.5479 2.00000 8 -31.5479 2.00000 9 -31.5331 2.00000 10 -31.5331 2.00000 11 -31.4924 2.00000 12 -31.4924 2.00000 13 -31.4512 2.00000 14 -31.4512 2.00000 15 -31.3764 2.00000 16 -31.3764 2.00000 17 -27.3412 2.00000 18 -27.3412 2.00000 19 -27.3088 2.00000 20 -27.3088 2.00000 21 -27.2686 2.00000 22 -27.2686 2.00000 23 -27.1580 2.00000 24 -27.1580 2.00000 25 -27.0527 2.00000 26 -27.0527 2.00000 27 -26.9845 2.00000 28 -26.9845 2.00000 29 -26.4564 2.00000 30 -26.4564 2.00000 31 -26.4484 2.00000 32 -26.4484 2.00000 33 -23.9925 2.00000 34 -23.9925 2.00000 35 -23.7898 2.00000 36 -23.7898 2.00000 37 -23.7438 2.00000 38 -23.7437 2.00000 39 -23.6579 2.00000 40 -23.6568 2.00000 41 -23.5913 2.00000 42 -23.5902 2.00000 43 -23.5713 2.00000 44 -23.5703 2.00000 45 -23.5172 2.00000 46 -23.5155 2.00000 47 -23.4616 2.00000 48 -23.4611 2.00000 49 -23.4346 2.00000 50 -23.4334 2.00000 51 -23.4168 2.00000 52 -23.4136 2.00000 53 -23.4104 2.00000 54 -23.4103 2.00000 55 -23.3974 2.00000 56 -23.3963 2.00000 57 -23.3630 2.00000 58 -23.3629 2.00000 59 -23.3187 2.00000 60 -23.3179 2.00000 61 -23.2883 2.00000 62 -23.2883 2.00000 63 -23.2811 2.00000 64 -23.2810 2.00000 65 -23.2167 2.00000 66 -23.2165 2.00000 67 -23.1988 2.00000 68 -23.1985 2.00000 69 -23.1379 2.00000 70 -23.1379 2.00000 71 -23.1165 2.00000 72 -23.1144 2.00000 73 -23.0950 2.00000 74 -23.0944 2.00000 75 -23.0879 2.00000 76 -23.0863 2.00000 77 -23.0815 2.00000 78 -23.0808 2.00000 79 -23.0670 2.00000 80 -23.0655 2.00000 81 -23.0607 2.00000 82 -23.0597 2.00000 83 -23.0306 2.00000 84 -23.0300 2.00000 85 -23.0173 2.00000 86 -23.0171 2.00000 87 -23.0077 2.00000 88 -23.0073 2.00000 89 -22.9982 2.00000 90 -22.9981 2.00000 91 -22.9151 2.00000 92 -22.9151 2.00000 93 -22.8909 2.00000 94 -22.8906 2.00000 95 -22.8754 2.00000 96 -22.8754 2.00000 97 -22.8450 2.00000 98 -22.8450 2.00000 99 -22.8262 2.00000 100 -22.8261 2.00000 101 -22.8155 2.00000 102 -22.8154 2.00000 103 -22.7948 2.00000 104 -22.7947 2.00000 105 -22.7607 2.00000 106 -22.7607 2.00000 107 -22.7442 2.00000 108 -22.7442 2.00000 109 -22.6834 2.00000 110 -22.6834 2.00000 111 -22.5240 2.00000 112 -22.5237 2.00000 113 -22.3744 2.00000 114 -22.3743 2.00000 115 -22.3602 2.00000 116 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0.006483 6.53347 17.26316 8.32155 0.002694 0.033676 0.003669 1.33013 5.33147 20.70233 0.061259 0.021484 -0.007825 8.73265 0.35522 10.55329 -0.004183 0.015107 0.010889 7.51288 10.73334 13.39795 0.001294 -0.014720 0.021935 -0.85411 14.99017 11.23596 -0.011732 0.046861 0.014701 7.16550 0.22390 10.73625 -0.018329 -0.003587 -0.014683 5.98152 10.88195 13.54506 0.004467 -0.004798 0.023543 0.03384 14.08357 12.22294 0.015635 0.043091 0.048759 1.07454 8.52837 11.77072 -0.003141 -0.001309 -0.002181 6.68719 17.10910 13.83014 0.009902 0.008831 -0.035291 0.46770 1.10839 21.15772 0.023965 -0.016350 0.021472 1.27620 8.39473 13.30729 -0.002254 -0.008004 0.006737 6.35826 16.98793 12.30127 0.000371 -0.000127 0.007796 0.82322 2.53402 20.62382 0.010614 0.034763 -0.023456 2.28356 8.23281 9.13568 -0.004553 -0.048769 -0.016917 3.07577 7.16293 8.29082 -0.028778 0.006223 -0.004248 0.58115 24.33875 11.60182 -0.008079 -0.010950 -0.023695 5.76946 14.30687 13.67246 0.012712 -0.037173 0.003605 0.26292 24.41960 13.12681 -0.001005 0.014419 0.031782 6.22513 12.80919 13.86908 0.015674 -0.012146 -0.020293 5.02200 19.18420 18.41461 0.013219 -0.019235 0.017748 -0.01991 21.52587 19.59606 0.014173 0.001095 0.004161 4.75821 20.75233 18.49554 -0.013537 0.020636 -0.007950 0.17014 19.92346 19.96230 0.012197 0.006024 0.010501 5.95520 19.91935 11.24286 0.014445 -0.004212 0.008258 1.84460 5.50535 14.11314 -0.016877 -0.014907 -0.007988 5.98015 13.14732 20.44637 -0.003526 0.037737 0.006371 0.57285 14.95270 17.73925 -0.005573 0.006800 0.008838 6.67581 21.21314 11.81693 0.000288 -0.018793 0.004888 1.06194 4.20929 13.64546 -0.005980 -0.000290 -0.011023 6.44246 14.65684 20.88529 -0.001226 -0.020077 0.015160 -0.22829 14.35421 16.49786 -0.012354 -0.013174 -0.000316 1.62196 20.54459 16.53143 -0.005678 -0.001374 -0.000144 6.16124 4.87219 8.84448 0.011382 -0.002123 0.000217 1.44565 18.22739 19.72034 -0.004618 0.030413 0.017397 4.81841 10.40414 18.28126 -0.017642 0.006250 0.008603 0.36296 20.80838 17.40670 0.019074 0.000927 0.006483 7.58803 4.53020 8.32155 0.002694 0.033676 0.003669 0.27557 18.06443 20.70233 0.061259 0.021484 -0.007825 6.27571 9.87853 18.43936 -0.016659 -0.005202 0.003781 6.45832 23.46629 13.39795 0.001294 -0.014720 0.021935 0.20044 2.25722 11.23596 -0.011732 0.046861 0.014701 -0.51047 11.63973 15.47818 0.042099 -0.016041 -0.034491 4.92696 23.61490 13.54506 0.004467 -0.004798 0.023543 1.08840 1.35062 12.22294 0.015635 0.043091 0.048759 0.61206 12.67006 15.07473 0.020491 -0.019032 -0.027427 0.01998 21.26132 11.77072 -0.003141 -0.001309 -0.002181 7.74175 4.37614 13.83014 0.009902 0.008831 -0.035291 -0.58686 13.84134 21.15772 0.023965 -0.016350 0.021472 6.56865 14.59710 16.73288 -0.008830 0.009352 -0.009880 0.22164 21.12768 13.30729 -0.002254 -0.008004 0.006737 7.41282 4.25497 12.30127 0.000371 -0.000127 0.007796 -0.23134 15.26697 20.62382 0.010614 0.034763 -0.023456 6.17237 13.08317 16.95699 -0.002048 0.003525 -0.012661 1.22900 20.96576 9.13568 -0.004553 -0.048769 -0.016917 5.03839 17.53217 16.87407 0.003582 -0.007811 -0.016637 2.02121 19.89589 8.29082 -0.028778 0.006223 -0.004248 3.59455 18.07559 17.20142 -0.012912 -0.014876 -0.008247 6.82402 1.57392 13.67246 0.012712 -0.037173 0.003605 7.27969 0.07624 13.86908 0.015674 -0.012146 -0.020293 6.07655 6.45125 18.41461 0.013219 -0.019235 0.017748 1.03465 8.79292 19.59606 0.014173 0.001095 0.004161 5.81277 8.01937 18.49554 -0.013537 0.020636 -0.007950 1.22470 7.19051 19.96230 0.012197 0.006024 0.010501 1.62741 2.21975 17.73925 -0.005573 0.006800 0.008838 0.82626 1.62126 16.49786 -0.012354 -0.013174 -0.000316 3.76385 23.13710 18.28126 -0.017642 0.006250 0.008603 5.22116 22.61148 18.43936 -0.016659 -0.005202 0.003781 -1.56503 24.37268 15.47818 0.042099 -0.016041 -0.034491 -0.44249 25.40301 15.07473 0.020491 -0.019032 -0.027427 7.62321 1.86415 16.73288 -0.008830 0.009352 -0.009880 7.22693 0.35022 16.95699 -0.002048 0.003525 -0.012661 6.09294 4.79922 16.87407 0.003582 -0.007811 -0.016637 4.64911 5.34264 17.20142 -0.012912 -0.014876 -0.008247 -0.62564 7.89764 9.16044 -0.025547 0.007055 0.016668 4.77754 9.91083 10.31145 -0.011578 -0.009662 0.007847 5.83028 6.67326 14.08257 -0.006062 0.003356 0.003842 1.93299 18.93917 11.28718 0.003944 0.007781 0.001060 5.72644 2.58655 18.85251 0.005380 -0.009376 0.015479 -1.68020 20.63059 9.16044 -0.025547 0.007055 0.016668 -0.79239 17.44573 16.68630 -0.015211 0.000625 -0.009397 3.72298 22.64379 10.31145 -0.011578 -0.009662 0.007847 2.79976 15.67972 15.34634 -0.009629 -0.000390 -0.012379 4.77573 19.40622 14.08257 -0.006062 0.003356 0.003842 2.98755 6.20621 11.28718 0.003944 0.007781 0.001060 4.67188 15.31951 18.85251 0.005380 -0.009376 0.015479 1.78305 12.71666 19.00475 0.004127 -0.009061 -0.011137 0.26217 4.71277 16.68630 -0.015211 0.000625 -0.009397 3.85432 2.94676 15.34634 -0.009629 -0.000390 -0.012379 2.83761 -0.01629 19.00475 0.004127 -0.009061 -0.011137 1.64078 9.80817 10.32594 -0.011101 -0.010476 0.002693 7.76362 10.38395 11.20203 -0.016859 -0.004502 0.005867 3.12156 5.99820 15.62232 -0.004183 0.000647 -0.002223 4.70435 19.64198 9.63737 0.001490 0.010279 -0.001342 2.80089 3.58945 18.38273 0.016187 0.001175 -0.008170 0.58622 22.54112 10.32594 -0.011101 -0.010476 0.002693 5.97722 16.22517 15.52022 -0.010418 -0.018770 0.000302 6.70906 23.11690 11.20203 -0.016859 -0.004502 0.005867 -0.15245 14.95058 14.48373 -0.003747 -0.012842 0.004124 2.06700 18.73115 15.62232 -0.004183 0.000647 -0.002223 5.75891 6.90903 9.63737 0.001490 0.010279 -0.001342 1.74633 16.32241 18.38273 0.016187 0.001175 -0.008170 4.50671 11.96623 19.95736 -0.005921 -0.003015 -0.008978 7.03178 3.49221 15.52022 -0.010418 -0.018770 0.000302 0.90211 2.21763 14.48373 -0.003747 -0.012842 0.004124 3.45215 24.69919 19.95736 -0.005921 -0.003015 -0.008978 ----------------------------------------------------------------------------------- total drift: 0.260266 0.089659 0.291894 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5237252729 eV energy without entropy= -1371.5237252729 energy(sigma->0) = -1371.52372527 d Force = 0.1511357E-02[ 0.587E-03, 0.244E-02] d Energy = 0.1929243E-02-0.418E-03 d Force = 0.6176806E+01[ 0.619E+01, 0.617E+01] d Ewald = 0.6176804E+01 0.163E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4034842E-02 (-0.1118769E+00) number of electron 1119.9999934 magnetization augmentation part 70.0810381 magnetization free energy = -0.135060176349E+04 energy without entropy= -0.135060176349E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2569710E-02 (-0.2916240E-02) number of electron 1119.9999934 magnetization augmentation part 70.0800290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0502 1.0502 free energy = -0.135060433320E+04 energy without entropy= -0.135060433320E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1841246E-03 (-0.7368163E-04) number of electron 1119.9999934 magnetization augmentation part 70.0803718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 1.0397 1.8272 free energy = -0.135060414908E+04 energy without entropy= -0.135060414908E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2714846E-04 (-0.3940497E-04) number of electron 1119.9999934 magnetization augmentation part 70.0803718 magnetization free energy = -0.135060412193E+04 energy without entropy= -0.135060412193E+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 -43.4469 2 -42.7964 3 -43.4469 4 -42.8308 5 -42.9907 6 -42.9434 7 -42.7686 8 -42.7964 9 -42.6066 10 -42.8308 11 -42.9907 12 -43.0182 13 -42.9434 14 -42.7686 15 -42.6066 16 -43.0182 17 -98.1109 18 -98.8969 19 -98.8087 20 -98.0939 21 -98.1109 22 -98.6635 23 -98.8737 24 -98.8969 25 -98.8087 26 -98.0939 27 -98.9252 28 -98.6635 29 -98.8737 30 -98.5940 31 -98.9252 32 -98.5940 33 -77.7235 34 -77.9176 35 -77.9311 36 -77.2685 37 -78.8887 38 -77.7235 39 -78.2056 40 -78.5368 41 -78.3816 42 -78.5334 43 -77.6053 44 -78.4171 45 -78.4711 46 -77.4255 47 -78.5481 48 -78.1014 49 -77.9424 50 -77.9176 51 -78.4009 52 -78.4539 53 -77.9311 54 -78.3461 55 -78.6381 56 -78.4464 57 -78.4033 58 -77.7722 59 -77.2685 60 -77.9945 61 -78.2022 62 -78.7322 63 -78.6868 64 -78.9007 65 -78.6009 66 -78.6354 67 -78.5021 68 -77.9465 69 -78.8887 70 -78.8696 71 -79.3567 72 -78.6554 73 -78.7487 74 -78.8618 75 -78.1716 76 -78.2056 77 -78.5368 78 -78.1893 79 -78.3816 80 -78.5334 81 -77.6053 82 -78.5116 83 -78.4171 84 -78.4711 85 -77.4255 86 -78.4573 87 -78.5481 88 -78.1014 89 -77.9424 90 -78.5634 91 -78.4009 92 -78.4539 93 -78.1934 94 -78.3461 95 -78.6381 96 -78.3246 97 -78.4464 98 -78.4033 99 -77.7722 100 -78.4104 101 -77.9945 102 -78.2022 103 -77.9415 104 -78.7322 105 -78.8997 106 -78.4477 107 -78.5545 108 -78.6868 109 -78.9007 110 -78.6009 111 -78.6910 112 -78.6354 113 -78.5021 114 -77.9465 115 -78.8761 116 -78.8696 117 -79.3567 118 -79.1065 119 -78.6554 120 -78.7487 121 -78.8618 122 -78.6662 123 -78.1716 124 -78.6426 125 -78.1893 126 -78.5116 127 -78.4573 128 -78.5634 129 -78.1934 130 -78.3246 131 -78.4104 132 -77.9415 133 -78.8997 134 -78.4477 135 -78.5545 136 -78.6910 137 -78.8761 138 -79.1065 139 -78.6662 140 -78.6426 141 -42.6413 142 -42.2054 143 -41.9433 144 -42.4067 145 -41.9596 146 -42.1740 147 -41.3924 148 -41.7202 149 -42.3434 150 -42.3871 151 -41.9296 152 -41.9640 153 -41.6698 154 -42.3965 155 -41.8475 156 -41.1678 157 -42.6413 158 -42.2114 159 -42.5861 160 -42.2054 161 -42.1742 162 -42.7760 163 -41.7189 164 -42.1698 165 -42.8150 166 -42.1722 167 -42.1986 168 -41.7678 169 -41.6618 170 -42.2556 171 -41.9433 172 -42.6939 173 -42.4067 174 -42.4023 175 -41.4455 176 -42.6781 177 -42.1478 178 -40.8596 179 -41.9596 180 -42.1740 181 -41.3924 182 -41.7603 183 -41.7202 184 -42.3434 185 -42.3871 186 -42.2284 187 -41.9296 188 -41.9640 189 -41.6698 190 -42.0745 191 -42.3965 192 -41.8475 193 -41.1678 194 -42.3009 195 -42.2114 196 -42.5861 197 -42.5002 198 -42.1742 199 -42.7760 200 -42.7134 201 -41.7189 202 -42.1698 203 -42.8150 204 -42.1915 205 -42.1722 206 -42.1986 207 -41.7678 208 -41.9614 209 -41.6618 210 -42.1971 211 -42.2556 212 -42.2019 213 -42.6939 214 -42.4023 215 -41.4455 216 -42.6781 217 -42.1478 218 -40.8596 219 -41.7603 220 -42.2284 221 -42.0745 222 -42.3009 223 -42.5002 224 -42.7134 225 -42.1915 226 -41.9614 227 -42.1971 228 -42.2019 229 -39.3938 230 -38.6561 231 -38.8547 232 -38.7291 233 -38.7603 234 -39.3938 235 -39.0789 236 -38.6561 237 -38.8108 238 -38.8547 239 -38.7291 240 -38.7603 241 -38.8005 242 -39.0789 243 -38.8108 244 -38.8005 245 -96.6313 246 -96.4699 247 -97.1065 248 -96.7911 249 -96.6927 250 -96.6313 251 -97.3896 252 -96.4699 253 -97.1244 254 -97.1065 255 -96.7911 256 -96.6927 257 -96.1275 258 -97.3896 259 -97.1244 260 -96.1275 E-fermi : -3.4212 XC(G=0): -4.1952 alpha+bet : -3.4415 Fermi energy: -3.4211576222 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0949 2.00000 2 -32.0949 2.00000 3 -31.7970 2.00000 4 -31.7970 2.00000 5 -31.5834 2.00000 6 -31.5834 2.00000 7 -31.5454 2.00000 8 -31.5454 2.00000 9 -31.5311 2.00000 10 -31.5311 2.00000 11 -31.4901 2.00000 12 -31.4901 2.00000 13 -31.4538 2.00000 14 -31.4538 2.00000 15 -31.3774 2.00000 16 -31.3774 2.00000 17 -27.3407 2.00000 18 -27.3407 2.00000 19 -27.3077 2.00000 20 -27.3077 2.00000 21 -27.2681 2.00000 22 -27.2681 2.00000 23 -27.1591 2.00000 24 -27.1591 2.00000 25 -27.0527 2.00000 26 -27.0527 2.00000 27 -26.9833 2.00000 28 -26.9833 2.00000 29 -26.4607 2.00000 30 -26.4607 2.00000 31 -26.4543 2.00000 32 -26.4543 2.00000 33 -23.9907 2.00000 34 -23.9907 2.00000 35 -23.7910 2.00000 36 -23.7910 2.00000 37 -23.7449 2.00000 38 -23.7449 2.00000 39 -23.6575 2.00000 40 -23.6564 2.00000 41 -23.5897 2.00000 42 -23.5886 2.00000 43 -23.5751 2.00000 44 -23.5742 2.00000 45 -23.5196 2.00000 46 -23.5180 2.00000 47 -23.4650 2.00000 48 -23.4648 2.00000 49 -23.4314 2.00000 50 -23.4309 2.00000 51 -23.4120 2.00000 52 -23.4112 2.00000 53 -23.4084 2.00000 54 -23.4056 2.00000 55 -23.3956 2.00000 56 -23.3936 2.00000 57 -23.3532 2.00000 58 -23.3529 2.00000 59 -23.3185 2.00000 60 -23.3176 2.00000 61 -23.2841 2.00000 62 -23.2840 2.00000 63 -23.2765 2.00000 64 -23.2764 2.00000 65 -23.2193 2.00000 66 -23.2189 2.00000 67 -23.2011 2.00000 68 -23.2008 2.00000 69 -23.1455 2.00000 70 -23.1453 2.00000 71 -23.1199 2.00000 72 -23.1185 2.00000 73 -23.0961 2.00000 74 -23.0954 2.00000 75 -23.0835 2.00000 76 -23.0813 2.00000 77 -23.0747 2.00000 78 -23.0734 2.00000 79 -23.0676 2.00000 80 -23.0664 2.00000 81 -23.0595 2.00000 82 -23.0585 2.00000 83 -23.0333 2.00000 84 -23.0327 2.00000 85 -23.0168 2.00000 86 -23.0167 2.00000 87 -23.0069 2.00000 88 -23.0068 2.00000 89 -22.9991 2.00000 90 -22.9990 2.00000 91 -22.9147 2.00000 92 -22.9147 2.00000 93 -22.8888 2.00000 94 -22.8886 2.00000 95 -22.8721 2.00000 96 -22.8721 2.00000 97 -22.8353 2.00000 98 -22.8351 2.00000 99 -22.8323 2.00000 100 -22.8323 2.00000 101 -22.8135 2.00000 102 -22.8132 2.00000 103 -22.7911 2.00000 104 -22.7910 2.00000 105 -22.7566 2.00000 106 -22.7566 2.00000 107 -22.7514 2.00000 108 -22.7513 2.00000 109 -22.6883 2.00000 110 -22.6883 2.00000 111 -22.5335 2.00000 112 -22.5332 2.00000 113 -22.3863 2.00000 114 -22.3862 2.00000 115 -22.3668 2.00000 116 -22.3668 2.00000 117 -22.2939 2.00000 118 -22.2939 2.00000 119 -22.1822 2.00000 120 -22.1822 2.00000 121 -22.1557 2.00000 122 -22.1557 2.00000 123 -22.1093 2.00000 124 -22.1092 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0.007056 0.006015 0.014974 7.51121 10.73201 13.39726 0.012355 -0.017453 0.011971 -0.85442 14.99165 11.23745 0.005387 0.036133 0.005784 7.16463 0.22390 10.73358 -0.022486 -0.011365 -0.009310 5.98043 10.88235 13.54702 0.006348 -0.004202 0.021388 0.03320 14.08838 12.22635 0.020679 0.040944 0.042355 1.07409 8.52815 11.77041 -0.002317 0.000237 0.000709 6.68769 17.10892 13.82961 0.002776 -0.010234 0.001364 0.46911 1.10903 21.15745 0.031071 -0.011107 0.012892 1.27607 8.39463 13.30735 -0.001972 -0.006733 0.004043 6.35811 16.98755 12.30124 0.003246 0.001834 0.013269 0.82513 2.53460 20.62271 0.011837 0.018432 -0.026216 2.28213 8.23219 9.13566 0.001494 -0.015087 -0.009902 3.07202 7.16269 8.28847 0.001123 0.006526 -0.021631 0.58071 24.33901 11.60239 -0.009793 0.001527 0.008851 5.77043 14.30616 13.67318 0.012967 -0.000426 0.015140 0.26322 24.42092 13.12941 0.000866 0.012681 0.017589 6.22750 12.80962 13.86592 0.016223 -0.018071 -0.017555 5.02164 19.18437 18.41549 0.010526 -0.022885 0.012808 -0.02079 21.52533 19.59651 0.005267 -0.013864 0.005514 4.75743 20.75298 18.49531 -0.002176 0.006540 -0.003957 0.17000 19.92263 19.96220 0.006231 0.009684 0.012146 5.95531 19.91846 11.24229 0.009353 -0.004281 0.002037 1.84497 5.50502 14.11315 -0.004195 -0.009642 0.007868 5.98073 13.15094 20.44659 -0.036904 0.002032 0.006121 0.57355 14.95216 17.73894 -0.008589 0.004241 0.003618 6.67549 21.21218 11.81697 0.000870 -0.004854 0.001391 1.06182 4.20924 13.64497 -0.003616 0.001258 -0.008460 6.44471 14.65845 20.88634 -0.001312 -0.018151 0.011414 -0.22820 14.35385 16.49739 -0.012962 -0.010422 -0.010202 1.62241 20.54493 16.53172 -0.005821 -0.000971 -0.000706 6.16137 4.87206 8.84515 0.015576 -0.012756 -0.003580 1.44633 18.22802 19.72077 0.007883 0.012346 -0.000676 4.81822 10.40476 18.28046 -0.004693 -0.003147 0.001481 0.36399 20.80802 17.40789 0.013381 -0.001582 0.008037 7.58807 4.53031 8.32183 -0.010673 0.023533 0.006860 0.27725 18.06400 20.70265 0.020560 -0.019481 0.007220 6.27529 9.87845 18.43987 -0.002731 -0.000244 0.011571 6.45665 23.46496 13.39726 0.012355 -0.017453 0.011971 0.20013 2.25870 11.23745 0.005387 0.036133 0.005784 -0.51156 11.63674 15.47674 0.008092 -0.014208 -0.020505 4.92587 23.61530 13.54702 0.006348 -0.004202 0.021388 1.08776 1.35542 12.22635 0.020679 0.040944 0.042355 0.60851 12.66965 15.07444 0.019440 -0.017827 -0.026630 0.01953 21.26110 11.77041 -0.002317 0.000237 0.000709 7.74225 4.37596 13.82961 0.002776 -0.010234 0.001364 -0.58545 13.84198 21.15745 0.031071 -0.011107 0.012892 6.56815 14.59831 16.73301 -0.005287 -0.019929 0.011936 0.22151 21.12758 13.30735 -0.001972 -0.006733 0.004043 7.41266 4.25460 12.30124 0.003246 0.001834 0.013269 -0.22943 15.26756 20.62271 0.011837 0.018432 -0.026216 6.17253 13.08325 16.95696 0.000458 0.007869 -0.012278 1.22757 20.96514 9.13566 0.001494 -0.015087 -0.009902 5.03848 17.53160 16.87434 -0.006372 -0.001049 -0.001676 2.01746 19.89564 8.28847 0.001123 0.006526 -0.021631 3.59434 18.07459 17.20258 -0.001392 -0.016708 -0.002831 6.82499 1.57321 13.67318 0.012967 -0.000426 0.015140 7.28206 0.07667 13.86592 0.016223 -0.018071 -0.017555 6.07619 6.45141 18.41549 0.010526 -0.022885 0.012808 1.03376 8.79237 19.59651 0.005267 -0.013864 0.005514 5.81199 8.02002 18.49531 -0.002176 0.006540 -0.003957 1.22456 7.18968 19.96220 0.006231 0.009684 0.012146 1.62811 2.21921 17.73894 -0.008589 0.004241 0.003618 0.82636 1.62090 16.49739 -0.012962 -0.010422 -0.010202 3.76366 23.13771 18.28046 -0.004693 -0.003147 0.001481 5.22073 22.61141 18.43987 -0.002731 -0.000244 0.011571 -1.56612 24.36969 15.47674 0.008092 -0.014208 -0.020505 -0.44605 25.40260 15.07444 0.019440 -0.017827 -0.026630 7.62271 1.86536 16.73301 -0.005287 -0.019929 0.011936 7.22709 0.35030 16.95696 0.000458 0.007869 -0.012278 6.09304 4.79864 16.87434 -0.006372 -0.001049 -0.001676 4.64890 5.34164 17.20258 -0.001392 -0.016708 -0.002831 -0.62741 7.89851 9.16037 -0.022310 0.003708 0.018153 4.77724 9.91101 10.31193 -0.010088 -0.008334 0.005873 5.83042 6.67317 14.08284 -0.006007 0.003730 0.004934 1.93303 18.93903 11.28693 0.002339 0.009290 -0.001084 5.72701 2.58580 18.85352 0.002662 -0.008268 0.015161 -1.68197 20.63147 9.16037 -0.022310 0.003708 0.018153 -0.79238 17.44559 16.68547 -0.015029 -0.002639 -0.008978 3.72268 22.64396 10.31193 -0.010088 -0.008334 0.005873 2.79971 15.67948 15.34573 -0.008919 -0.003587 -0.013186 4.77586 19.40613 14.08284 -0.006007 0.003730 0.004934 2.98759 6.20607 11.28693 0.002339 0.009290 -0.001084 4.67245 15.31875 18.85352 0.002662 -0.008268 0.015161 1.78388 12.71568 19.00432 0.001749 -0.007263 -0.012025 0.26218 4.71264 16.68547 -0.015029 -0.002639 -0.008978 3.85427 2.94652 15.34573 -0.008919 -0.003587 -0.013186 2.83844 -0.01728 19.00432 0.001749 -0.007263 -0.012025 1.64067 9.80779 10.32610 -0.010543 -0.008045 0.003614 7.76358 10.38361 11.20263 -0.017971 -0.004727 0.005667 3.12189 5.99796 15.62198 -0.003527 0.001735 -0.000233 4.70481 19.64266 9.63680 -0.000095 0.008287 -0.000734 2.80135 3.58941 18.38192 0.015092 0.000511 -0.007208 0.58611 22.54075 10.32610 -0.010543 -0.008045 0.003614 5.97695 16.22473 15.52069 -0.010247 -0.017941 0.001322 6.70902 23.11657 11.20263 -0.017971 -0.004727 0.005667 -0.15252 14.94868 14.48333 -0.004413 -0.009532 0.000281 2.06733 18.73091 15.62198 -0.003527 0.001735 -0.000233 5.75937 6.90970 9.63680 -0.000095 0.008287 -0.000734 1.74679 16.32236 18.38192 0.015092 0.000511 -0.007208 4.50744 11.96854 19.95543 -0.007113 -0.005677 -0.008326 7.03151 3.49177 15.52069 -0.010247 -0.017941 0.001322 0.90204 2.21573 14.48333 -0.004413 -0.009532 0.000281 3.45288 24.70150 19.95543 -0.007113 -0.005677 -0.008326 ----------------------------------------------------------------------------------- total drift: 0.254969 0.122073 0.270249 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5286298175 eV energy without entropy= -1371.5286298175 energy(sigma->0) = -1371.52862982 d Force = 0.4554370E-02[ 0.248E-02, 0.663E-02] d Energy = 0.4904545E-02-0.350E-03 d Force = 0.4314911E+01[ 0.432E+01, 0.431E+01] d Ewald = 0.4314907E+01 0.406E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004905 1 .order -0.004554 -0.006632 -0.002477 (g-gl).g = 0.141E-01 g.g = 0.164E-01 gl.gl = 0.244E-01 g(Force) = 0.164E-01 g(Stress)= 0.000E+00 ortho = 0.251E-02 gamma = 0.57789 trial = 0.37244 opt step = 0.59443 (harmonic = 0.59443) maximal distance =0.00766278 next E = -1371.529018 (d E = -0.00529) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1046913E-02 (-0.3983740E-01) number of electron 1119.9999934 magnetization augmentation part 70.0840800 magnetization free energy = -0.135060519599E+04 energy without entropy= -0.135060519599E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.9131026E-03 (-0.1045304E-02) number of electron 1119.9999934 magnetization augmentation part 70.0833438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0720 1.0720 free energy = -0.135060610909E+04 energy without entropy= -0.135060610909E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.7104310E-04 (-0.2680971E-04) number of electron 1119.9999934 magnetization augmentation part 70.0833438 magnetization free energy = -0.135060603805E+04 energy without entropy= -0.135060603805E+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 -43.4487 2 -42.7981 3 -43.4487 4 -42.8304 5 -42.9908 6 -42.9444 7 -42.7650 8 -42.7981 9 -42.6065 10 -42.8304 11 -42.9908 12 -43.0148 13 -42.9444 14 -42.7650 15 -42.6065 16 -43.0148 17 -98.1126 18 -98.8958 19 -98.8086 20 -98.0936 21 -98.1126 22 -98.6632 23 -98.8727 24 -98.8958 25 -98.8086 26 -98.0936 27 -98.9244 28 -98.6632 29 -98.8727 30 -98.5910 31 -98.9244 32 -98.5910 33 -77.7189 34 -77.9136 35 -77.9361 36 -77.2766 37 -78.8900 38 -77.7189 39 -78.2010 40 -78.5369 41 -78.3824 42 -78.5341 43 -77.6051 44 -78.4090 45 -78.4693 46 -77.4178 47 -78.5471 48 -78.1017 49 -77.9470 50 -77.9136 51 -78.4013 52 -78.4438 53 -77.9361 54 -78.3369 55 -78.6377 56 -78.4499 57 -78.4023 58 -77.7712 59 -77.2766 60 -78.0029 61 -78.2080 62 -78.7275 63 -78.6890 64 -78.9017 65 -78.6041 66 -78.6357 67 -78.5012 68 -77.9488 69 -78.8900 70 -78.8695 71 -79.3552 72 -78.6558 73 -78.7503 74 -78.8630 75 -78.1726 76 -78.2010 77 -78.5369 78 -78.1870 79 -78.3824 80 -78.5341 81 -77.6051 82 -78.5108 83 -78.4090 84 -78.4693 85 -77.4178 86 -78.4556 87 -78.5471 88 -78.1017 89 -77.9470 90 -78.5630 91 -78.4013 92 -78.4438 93 -78.1887 94 -78.3369 95 -78.6377 96 -78.3221 97 -78.4499 98 -78.4023 99 -77.7712 100 -78.4100 101 -78.0029 102 -78.2080 103 -77.9393 104 -78.7275 105 -78.8994 106 -78.4473 107 -78.5570 108 -78.6890 109 -78.9017 110 -78.6041 111 -78.6881 112 -78.6357 113 -78.5012 114 -77.9488 115 -78.8752 116 -78.8695 117 -79.3552 118 -79.1058 119 -78.6558 120 -78.7503 121 -78.8630 122 -78.6622 123 -78.1726 124 -78.6410 125 -78.1870 126 -78.5108 127 -78.4556 128 -78.5630 129 -78.1887 130 -78.3221 131 -78.4100 132 -77.9393 133 -78.8994 134 -78.4473 135 -78.5570 136 -78.6881 137 -78.8752 138 -79.1058 139 -78.6622 140 -78.6410 141 -42.6437 142 -42.2057 143 -41.9346 144 -42.4019 145 -41.9627 146 -42.1791 147 -41.4045 148 -41.7239 149 -42.3455 150 -42.3865 151 -41.9292 152 -41.9612 153 -41.6767 154 -42.3975 155 -41.8426 156 -41.1798 157 -42.6437 158 -42.2119 159 -42.5831 160 -42.2057 161 -42.1737 162 -42.7728 163 -41.7189 164 -42.1796 165 -42.8119 166 -42.1707 167 -42.1987 168 -41.7642 169 -41.6689 170 -42.2616 171 -41.9346 172 -42.6993 173 -42.4019 174 -42.4014 175 -41.4461 176 -42.6760 177 -42.1454 178 -40.8607 179 -41.9627 180 -42.1791 181 -41.4045 182 -41.7574 183 -41.7239 184 -42.3455 185 -42.3865 186 -42.2296 187 -41.9292 188 -41.9612 189 -41.6767 190 -42.0709 191 -42.3975 192 -41.8426 193 -41.1798 194 -42.3034 195 -42.2119 196 -42.5831 197 -42.5065 198 -42.1737 199 -42.7728 200 -42.7109 201 -41.7189 202 -42.1796 203 -42.8119 204 -42.1822 205 -42.1707 206 -42.1987 207 -41.7642 208 -41.9572 209 -41.6689 210 -42.1920 211 -42.2616 212 -42.1981 213 -42.6993 214 -42.4014 215 -41.4461 216 -42.6760 217 -42.1454 218 -40.8607 219 -41.7574 220 -42.2296 221 -42.0709 222 -42.3034 223 -42.5065 224 -42.7109 225 -42.1822 226 -41.9572 227 -42.1920 228 -42.1981 229 -39.3935 230 -38.6573 231 -38.8558 232 -38.7315 233 -38.7585 234 -39.3935 235 -39.0794 236 -38.6573 237 -38.8092 238 -38.8558 239 -38.7315 240 -38.7585 241 -38.7988 242 -39.0794 243 -38.8092 244 -38.7988 245 -96.6312 246 -96.4691 247 -97.1058 248 -96.7919 249 -96.6915 250 -96.6312 251 -97.3894 252 -96.4691 253 -97.1259 254 -97.1058 255 -96.7919 256 -96.6915 257 -96.1254 258 -97.3894 259 -97.1259 260 -96.1254 E-fermi : -3.4208 XC(G=0): -4.1951 alpha+bet : -3.4415 Fermi energy: -3.4207715741 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0947 2.00000 2 -32.0947 2.00000 3 -31.7976 2.00000 4 -31.7976 2.00000 5 -31.5844 2.00000 6 -31.5844 2.00000 7 -31.5438 2.00000 8 -31.5438 2.00000 9 -31.5294 2.00000 10 -31.5294 2.00000 11 -31.4883 2.00000 12 -31.4883 2.00000 13 -31.4563 2.00000 14 -31.4563 2.00000 15 -31.3786 2.00000 16 -31.3786 2.00000 17 -27.3403 2.00000 18 -27.3403 2.00000 19 -27.3074 2.00000 20 -27.3074 2.00000 21 -27.2679 2.00000 22 -27.2679 2.00000 23 -27.1608 2.00000 24 -27.1608 2.00000 25 -27.0535 2.00000 26 -27.0534 2.00000 27 -26.9823 2.00000 28 -26.9823 2.00000 29 -26.4632 2.00000 30 -26.4632 2.00000 31 -26.4586 2.00000 32 -26.4586 2.00000 33 -23.9891 2.00000 34 -23.9891 2.00000 35 -23.7921 2.00000 36 -23.7921 2.00000 37 -23.7458 2.00000 38 -23.7458 2.00000 39 -23.6568 2.00000 40 -23.6557 2.00000 41 -23.5881 2.00000 42 -23.5870 2.00000 43 -23.5775 2.00000 44 -23.5766 2.00000 45 -23.5211 2.00000 46 -23.5195 2.00000 47 -23.4673 2.00000 48 -23.4671 2.00000 49 -23.4298 2.00000 50 -23.4298 2.00000 51 -23.4103 2.00000 52 -23.4098 2.00000 53 -23.4065 2.00000 54 -23.4024 2.00000 55 -23.3939 2.00000 56 -23.3914 2.00000 57 -23.3471 2.00000 58 -23.3465 2.00000 59 -23.3191 2.00000 60 -23.3180 2.00000 61 -23.2811 2.00000 62 -23.2811 2.00000 63 -23.2744 2.00000 64 -23.2744 2.00000 65 -23.2213 2.00000 66 -23.2208 2.00000 67 -23.2025 2.00000 68 -23.2022 2.00000 69 -23.1500 2.00000 70 -23.1497 2.00000 71 -23.1222 2.00000 72 -23.1210 2.00000 73 -23.0978 2.00000 74 -23.0973 2.00000 75 -23.0819 2.00000 76 -23.0804 2.00000 77 -23.0713 2.00000 78 -23.0704 2.00000 79 -23.0672 2.00000 80 -23.0662 2.00000 81 -23.0581 2.00000 82 -23.0573 2.00000 83 -23.0328 2.00000 84 -23.0325 2.00000 85 -23.0171 2.00000 86 -23.0168 2.00000 87 -23.0064 2.00000 88 -23.0062 2.00000 89 -22.9991 2.00000 90 -22.9990 2.00000 91 -22.9152 2.00000 92 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0.037903 1.07382 8.52801 11.77022 -0.001915 0.001535 0.002032 6.68798 17.10881 13.82930 -0.001515 -0.021390 0.022552 0.46995 1.10941 21.15728 0.035342 -0.008104 0.007869 1.27599 8.39457 13.30738 -0.001812 -0.005643 0.002573 6.35801 16.98733 12.30122 0.005028 0.002801 0.016638 0.82626 2.53495 20.62205 0.012776 0.008145 -0.028096 2.28127 8.23182 9.13565 0.005147 0.004588 -0.005779 3.06978 7.16254 8.28707 0.018637 0.006767 -0.031387 0.58045 24.33917 11.60273 -0.010971 0.008730 0.027436 5.77101 14.30574 13.67362 0.012777 0.020704 0.021838 0.26339 24.42170 13.13096 0.001936 0.011690 0.009550 6.22891 12.80988 13.86403 0.015837 -0.021140 -0.015457 5.02142 19.18447 18.41602 0.008796 -0.025400 0.009630 -0.02132 21.52500 19.59679 0.000738 -0.021623 0.005943 4.75697 20.75337 18.49517 0.004498 -0.001952 -0.001602 0.16992 19.92214 19.96214 0.002225 0.012263 0.012999 5.95538 19.91793 11.24196 0.006807 -0.003818 -0.001064 1.84519 5.50482 14.11315 0.003086 -0.006654 0.017302 5.98108 13.15310 20.44671 -0.056460 -0.019048 0.006003 0.57396 14.95184 17.73876 -0.010332 0.003030 0.000607 6.67529 21.21161 11.81699 0.001105 0.003169 -0.000639 1.06174 4.20921 13.64468 -0.002211 0.002242 -0.006592 6.44605 14.65942 20.88697 -0.001133 -0.017874 0.008641 -0.22814 14.35364 16.49711 -0.013297 -0.008683 -0.015708 1.62267 20.54513 16.53189 -0.006082 -0.000663 -0.000793 6.16144 4.87199 8.84555 0.017843 -0.019034 -0.005816 1.44673 18.22839 19.72102 0.014760 0.001994 -0.010968 4.81811 10.40512 18.27999 0.002625 -0.008289 -0.002462 0.36460 20.80780 17.40860 0.010171 -0.002640 0.008866 7.58809 4.53037 8.32199 -0.018754 0.017548 0.008627 0.27824 18.06375 20.70283 -0.003139 -0.043228 0.015870 6.27504 9.87841 18.44018 0.005566 0.002881 0.016157 6.45566 23.46417 13.39684 0.018434 -0.018652 0.006390 0.19995 2.25958 11.23833 0.014886 0.029873 0.000875 -0.51221 11.63496 15.47588 -0.010885 -0.012854 -0.012498 4.92523 23.61554 13.54819 0.007986 -0.003455 0.020286 1.08737 1.35828 12.22839 0.023673 0.039400 0.037903 0.60639 12.66941 15.07427 0.018853 -0.016512 -0.025837 0.01926 21.26097 11.77022 -0.001915 0.001535 0.002032 7.74254 4.37586 13.82930 -0.001515 -0.021390 0.022552 -0.58461 13.84237 21.15728 0.035342 -0.008104 0.007869 6.56785 14.59903 16.73308 -0.003243 -0.036691 0.024544 0.22144 21.12752 13.30738 -0.001812 -0.005643 0.002573 7.41257 4.25438 12.30122 0.005028 0.002801 0.016638 -0.22830 15.26790 20.62205 0.012776 0.008145 -0.028096 6.17262 13.08330 16.95694 0.001602 0.010133 -0.012124 1.22671 20.96478 9.13565 0.005147 0.004588 -0.005779 5.03854 17.53125 16.87450 -0.012177 0.003112 0.007303 2.01522 19.89550 8.28707 0.018637 0.006767 -0.031387 3.59421 18.07400 17.20327 0.005139 -0.017614 0.000617 6.82557 1.57279 13.67362 0.012777 0.020704 0.021838 7.28347 0.07693 13.86403 0.015837 -0.021140 -0.015457 6.07598 6.45152 18.41602 0.008796 -0.025400 0.009630 1.03324 8.79205 19.59679 0.000738 -0.021623 0.005943 5.81153 8.02041 18.49517 0.004498 -0.001952 -0.001602 1.22448 7.18918 19.96214 0.002225 0.012263 0.012999 1.62852 2.21888 17.73876 -0.010332 0.003030 0.000607 0.82642 1.62069 16.49711 -0.013297 -0.008683 -0.015708 3.76355 23.13808 18.27999 0.002625 -0.008289 -0.002462 5.22048 22.61136 18.44018 0.005566 0.002881 0.016157 -1.56677 24.36791 15.47588 -0.010885 -0.012854 -0.012498 -0.44817 25.40236 15.07427 0.018853 -0.016512 -0.025837 7.62241 1.86608 16.73308 -0.003243 -0.036691 0.024544 7.22718 0.35034 16.95694 0.001602 0.010133 -0.012124 6.09310 4.79830 16.87450 -0.012177 0.003112 0.007303 4.64877 5.34104 17.20327 0.005139 -0.017614 0.000617 -0.62847 7.89903 9.16033 -0.018111 0.000440 0.017645 4.77706 9.91111 10.31221 -0.009547 -0.007939 0.005334 5.83050 6.67312 14.08299 -0.004524 0.004149 0.004670 1.93306 18.93894 11.28679 0.001221 0.011130 -0.002264 5.72735 2.58534 18.85412 0.001583 -0.007662 0.013749 -1.68303 20.63199 9.16033 -0.018111 0.000440 0.017645 -0.79238 17.44551 16.68497 -0.014689 -0.002591 -0.008531 3.72250 22.64407 10.31221 -0.009547 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0.000459 5.75964 6.91011 9.63646 -0.000516 0.008176 -0.000755 1.74707 16.32233 18.38144 0.014876 0.000497 -0.007580 4.50788 11.96992 19.95428 -0.007605 -0.006081 -0.009067 7.03135 3.49151 15.52097 -0.010325 -0.017576 0.001806 0.90199 2.21459 14.48309 -0.005045 -0.008478 -0.002075 3.45332 24.70288 19.95428 -0.007605 -0.006081 -0.009067 ----------------------------------------------------------------------------------- total drift: 0.264124 0.102614 0.250025 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5296391064 eV energy without entropy= -1371.5296391064 energy(sigma->0) = -1371.52963911 d Force = 0.8754191E-03[ 0.275E-03, 0.148E-02] d Energy = 0.1009289E-02-0.134E-03 d Force = 0.2577462E+01[ 0.258E+01, 0.258E+01] d Ewald = 0.2577461E+01 0.109E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3395725E-02 (-0.1068476E+00) number of electron 1119.9999934 magnetization augmentation part 70.0832001 magnetization free energy = -0.135060950482E+04 energy without entropy= -0.135060950482E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2243663E-02 (-0.2553878E-02) number of electron 1119.9999934 magnetization augmentation part 70.0835119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9828 0.9828 free energy = -0.135061174848E+04 energy without entropy= -0.135061174848E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1049209E-03 (-0.6227713E-04) number of electron 1119.9999934 magnetization augmentation part 70.0830512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 1.0723 1.6605 free energy = -0.135061164356E+04 energy without entropy= -0.135061164356E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1152650E-04 (-0.3534167E-04) number of electron 1119.9999934 magnetization augmentation part 70.0830512 magnetization free energy = -0.135061163203E+04 energy without entropy= -0.135061163203E+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 -43.4535 2 -42.8000 3 -43.4535 4 -42.8319 5 -42.9886 6 -42.9439 7 -42.7638 8 -42.8000 9 -42.6050 10 -42.8319 11 -42.9886 12 -43.0149 13 -42.9439 14 -42.7638 15 -42.6050 16 -43.0149 17 -98.1119 18 -98.8967 19 -98.8088 20 -98.0931 21 -98.1119 22 -98.6622 23 -98.8730 24 -98.8967 25 -98.8088 26 -98.0931 27 -98.9223 28 -98.6622 29 -98.8730 30 -98.5907 31 -98.9223 32 -98.5907 33 -77.7202 34 -77.9171 35 -77.9386 36 -77.2719 37 -78.8875 38 -77.7202 39 -78.2066 40 -78.5340 41 -78.3807 42 -78.5323 43 -77.6036 44 -78.4138 45 -78.4726 46 -77.4243 47 -78.5453 48 -78.1032 49 -77.9444 50 -77.9171 51 -78.4014 52 -78.4505 53 -77.9386 54 -78.3415 55 -78.6395 56 -78.4507 57 -78.4003 58 -77.7685 59 -77.2719 60 -77.9907 61 -78.2016 62 -78.7227 63 -78.6899 64 -78.9052 65 -78.6028 66 -78.6361 67 -78.4999 68 -77.9492 69 -78.8875 70 -78.8705 71 -79.3558 72 -78.6557 73 -78.7526 74 -78.8587 75 -78.1713 76 -78.2066 77 -78.5340 78 -78.1867 79 -78.3807 80 -78.5323 81 -77.6036 82 -78.5149 83 -78.4138 84 -78.4726 85 -77.4243 86 -78.4552 87 -78.5453 88 -78.1032 89 -77.9444 90 -78.5587 91 -78.4014 92 -78.4505 93 -78.1861 94 -78.3415 95 -78.6395 96 -78.3242 97 -78.4507 98 -78.4003 99 -77.7685 100 -78.4048 101 -77.9907 102 -78.2016 103 -77.9353 104 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1.07339 8.52784 11.76998 -0.001377 0.001307 0.005314 6.68839 17.10834 13.82918 -0.002748 -0.022015 0.024906 0.47170 1.10986 21.15716 0.039716 0.001361 0.001588 1.27585 8.39440 13.30747 -0.004298 -0.008307 -0.003122 6.35795 16.98704 12.30144 -0.001999 -0.005117 0.005766 0.82812 2.53558 20.62066 0.012012 0.008205 -0.021806 2.28009 8.23135 9.13556 0.007039 0.018032 -0.004130 3.06675 7.16242 8.28455 0.019807 0.009760 -0.031985 0.57990 24.33952 11.60363 -0.013433 0.012570 0.043933 5.77206 14.30542 13.67457 0.011450 0.026882 0.022825 0.26368 24.42303 13.13339 0.003659 0.013158 -0.003777 6.23123 12.80995 13.86102 0.016334 -0.025099 -0.012567 5.02123 19.18425 18.41693 0.009176 -0.011547 0.010828 -0.02209 21.52420 19.59727 -0.001335 -0.019227 0.005888 4.75635 20.75391 18.49494 -0.001070 0.000194 -0.006101 0.16983 19.92159 19.96224 -0.006694 0.015436 0.011966 5.95558 19.91709 11.24145 -0.000440 -0.004666 -0.008861 1.84556 5.50444 14.11341 -0.001326 -0.010112 0.013840 5.98076 13.15601 20.44699 -0.036019 -0.012247 0.003847 0.57442 14.95141 17.73850 -0.014556 -0.002321 -0.003650 6.67502 21.21081 11.81701 0.000343 0.008751 -0.002884 1.06160 4.20920 13.64416 -0.004206 -0.017793 -0.000093 6.44801 14.66057 20.88801 -0.003497 0.003501 0.014936 -0.22825 14.35320 16.49647 -0.009305 -0.010212 -0.000657 1.62297 20.54542 16.53213 -0.006778 0.000759 -0.000100 6.16181 4.87160 8.84605 0.003729 -0.009771 -0.000295 1.44754 18.22896 19.72124 0.026121 -0.012108 -0.028095 4.81798 10.40554 18.27925 0.003238 -0.006281 -0.002570 0.36566 20.80743 17.40978 0.003631 -0.003599 0.010675 7.58786 4.53072 8.32236 -0.041147 0.000908 0.013129 0.27967 18.06274 20.70335 -0.009343 -0.046995 0.015469 6.27475 9.87838 18.44087 0.007680 0.006032 0.015440 6.45446 23.46273 13.39633 0.014133 -0.015638 0.008633 0.19989 2.26131 11.23965 0.022787 0.022967 -0.004155 -0.51333 11.63215 15.47444 -0.018930 -0.008224 -0.010305 4.92440 23.61584 13.55021 0.002164 -0.002276 0.011646 1.08715 1.36307 12.23193 0.024810 0.038476 0.035240 0.60355 12.66881 15.07364 0.018211 -0.006990 -0.024506 0.01883 21.26079 11.76998 -0.001377 0.001307 0.005314 7.74295 4.37539 13.82918 -0.002748 -0.022015 0.024906 -0.58286 13.84281 21.15716 0.039716 0.001361 0.001588 6.56736 14.59956 16.73355 -0.003074 -0.029735 0.019370 0.22130 21.12735 13.30747 -0.004298 -0.008307 -0.003122 7.41251 4.25409 12.30144 -0.001999 -0.005117 0.005766 -0.22644 15.26854 20.62066 0.012012 0.008205 -0.021806 6.17279 13.08351 16.95674 0.010993 0.024987 -0.003690 1.22553 20.96430 9.13556 0.007039 0.018032 -0.004130 5.03845 17.53079 16.87484 -0.012133 0.004304 0.010339 2.01220 19.89538 8.28455 0.019807 0.009760 -0.031985 3.59409 18.07286 17.20429 0.013262 -0.018137 0.005987 6.82661 1.57247 13.67457 0.011450 0.026882 0.022825 7.28578 0.07700 13.86102 0.016334 -0.025099 -0.012567 6.07579 6.45129 18.41693 0.009176 -0.011547 0.010828 1.03247 8.79125 19.59727 -0.001335 -0.019227 0.005888 5.81091 8.02095 18.49494 -0.001070 0.000194 -0.006101 1.22439 7.18863 19.96224 -0.006694 0.015436 0.011966 1.62898 2.21845 17.73850 -0.014556 -0.002321 -0.003650 0.82631 1.62024 16.49647 -0.009305 -0.010212 -0.000657 3.76342 23.13850 18.27925 0.003238 -0.006281 -0.002570 5.22019 22.61134 18.44087 0.007680 0.006032 0.015440 -1.56788 24.36510 15.47444 -0.018930 -0.008224 -0.010305 -0.45101 25.40176 15.07364 0.018211 -0.006990 -0.024506 7.62192 1.86661 16.73355 -0.003074 -0.029735 0.019370 7.22735 0.35056 16.95674 0.010993 0.024987 -0.003690 6.09300 4.79784 16.87484 -0.012133 0.004304 0.010339 4.64865 5.33991 17.20429 0.013262 -0.018137 0.005987 -0.63030 7.89981 9.16053 -0.017140 0.001389 0.017696 4.77666 9.91115 10.31271 -0.010164 -0.008278 0.005671 5.83056 6.67310 14.08329 -0.005920 0.002570 0.001932 1.93312 18.93898 11.28654 0.002005 0.013013 -0.002757 5.72788 2.58457 18.85520 -0.003131 -0.007931 0.010121 -1.68485 20.63276 9.16053 -0.017140 0.001389 0.017696 -0.79259 17.44536 16.68412 -0.015524 -0.002035 -0.006977 3.72210 22.64410 10.31271 -0.010164 -0.008278 0.005671 2.79949 15.67905 15.34464 -0.009529 -0.004984 -0.012234 4.77600 19.40606 14.08329 -0.005920 0.002570 0.001932 2.98768 6.20603 11.28654 0.002005 0.013013 -0.002757 4.67332 15.31752 18.85520 -0.003131 -0.007931 0.010121 1.78508 12.71417 19.00352 -0.003029 -0.002919 -0.013566 0.26197 4.71240 16.68412 -0.015524 -0.002035 -0.006977 3.85405 2.94610 15.34464 -0.009529 -0.004984 -0.012234 2.83964 -0.01879 19.00352 -0.003029 -0.002919 -0.013566 1.64035 9.80714 10.32641 -0.010697 -0.005361 0.004644 7.76325 10.38304 11.20360 -0.019304 -0.004934 0.006793 3.12233 5.99764 15.62148 -0.004335 0.003775 0.000849 4.70547 19.64377 9.63596 -0.002452 0.006767 -0.000494 2.80225 3.58934 18.38062 0.012226 0.000371 -0.007153 0.58579 22.54009 10.32641 -0.010697 -0.005361 0.004644 5.97641 16.22382 15.52141 -0.009500 -0.014345 -0.001185 6.70869 23.11599 11.20360 -0.019304 -0.004934 0.006793 -0.15270 14.94575 14.48270 -0.005654 -0.005993 -0.003638 2.06777 18.73059 15.62148 -0.004335 0.003775 0.000849 5.76003 6.91082 9.63596 -0.002452 0.006767 -0.000494 1.74769 16.32230 18.38062 0.012226 0.000371 -0.007153 4.50840 11.97186 19.95246 -0.004086 -0.004187 -0.004917 7.03097 3.49087 15.52141 -0.009500 -0.014345 -0.001185 0.90186 2.21280 14.48270 -0.005654 -0.005993 -0.003638 3.45385 24.70482 19.95246 -0.004086 -0.004187 -0.004917 ----------------------------------------------------------------------------------- total drift: 0.303605 -0.012430 0.246891 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5341551384 eV energy without entropy= -1371.5341551384 energy(sigma->0) = -1371.53415514 d Force = 0.4245883E-02[ 0.310E-02, 0.539E-02] d Energy = 0.4516032E-02-0.270E-03 d Force = 0.8225009E+01[ 0.824E+01, 0.821E+01] d Ewald = 0.8225008E+01 0.137E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004516 1 .order -0.004246 -0.005390 -0.003102 (g-gl).g = 0.177E-01 g.g = 0.165E-01 gl.gl = 0.164E-01 g(Force) = 0.165E-01 g(Stress)= 0.000E+00 ortho = 0.124E-02 gamma = 1.08051 trial = 0.30270 opt step = 0.71323 (harmonic = 0.71323) maximal distance =0.01129013 next E = -1371.535989 (d E = -0.00635) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3830304E-03 (-0.1980561E+00) number of electron 1119.9999938 magnetization augmentation part 70.0817793 magnetization free energy = -0.135061202659E+04 energy without entropy= -0.135061202659E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4280945E-02 (-0.4863646E-02) number of electron 1119.9999938 magnetization augmentation part 70.0825123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9797 0.9797 free energy = -0.135061630754E+04 energy without entropy= -0.135061630754E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.2292613E-03 (-0.1138209E-03) number of electron 1119.9999938 magnetization augmentation part 70.0819644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 1.0547 1.6823 free energy = -0.135061607827E+04 energy without entropy= -0.135061607827E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3453640E-04 (-0.7173892E-04) number of electron 1119.9999938 magnetization augmentation part 70.0819644 magnetization free energy = -0.135061604374E+04 energy without entropy= -0.135061604374E+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 -43.4592 2 -42.8012 3 -43.4592 4 -42.8354 5 -42.9848 6 -42.9426 7 -42.7659 8 -42.8012 9 -42.6036 10 -42.8354 11 -42.9848 12 -43.0192 13 -42.9426 14 -42.7659 15 -42.6036 16 -43.0192 17 -98.1111 18 -98.8988 19 -98.8089 20 -98.0936 21 -98.1111 22 -98.6628 23 -98.8738 24 -98.8988 25 -98.8089 26 -98.0936 27 -98.9213 28 -98.6628 29 -98.8738 30 -98.5927 31 -98.9213 32 -98.5927 33 -77.7175 34 -77.9224 35 -77.9438 36 -77.2658 37 -78.8850 38 -77.7175 39 -78.2183 40 -78.5305 41 -78.3781 42 -78.5296 43 -77.6048 44 -78.4202 45 -78.4775 46 -77.4314 47 -78.5454 48 -78.1067 49 -77.9403 50 -77.9224 51 -78.4027 52 -78.4605 53 -77.9438 54 -78.3481 55 -78.6423 56 -78.4533 57 -78.3944 58 -77.7665 59 -77.2658 60 -77.9740 61 -78.1935 62 -78.7189 63 -78.6901 64 -78.9087 65 -78.6033 66 -78.6377 67 -78.4984 68 -77.9496 69 -78.8850 70 -78.8746 71 -79.3555 72 -78.6554 73 -78.7542 74 -78.8549 75 -78.1687 76 -78.2183 77 -78.5305 78 -78.1878 79 -78.3781 80 -78.5296 81 -77.6048 82 -78.5227 83 -78.4202 84 -78.4775 85 -77.4314 86 -78.4549 87 -78.5454 88 -78.1067 89 -77.9403 90 -78.5554 91 -78.4027 92 -78.4605 93 -78.1868 94 -78.3481 95 -78.6423 96 -78.3308 97 -78.4533 98 -78.3944 99 -77.7665 100 -78.3986 101 -77.9740 102 -78.1935 103 -77.9314 104 -78.7189 105 -78.9027 106 -78.4466 107 -78.5631 108 -78.6901 109 -78.9087 110 -78.6033 111 -78.6816 112 -78.6377 113 -78.4984 114 -77.9496 115 -78.8775 116 -78.8746 117 -79.3555 118 -79.1096 119 -78.6554 120 -78.7542 121 -78.8549 122 -78.6587 123 -78.1687 124 -78.6392 125 -78.1878 126 -78.5227 127 -78.4549 128 -78.5554 129 -78.1868 130 -78.3308 131 -78.3986 132 -77.9314 133 -78.9027 134 -78.4466 135 -78.5631 136 -78.6816 137 -78.8775 138 -79.1096 139 -78.6587 140 -78.6392 141 -42.6341 142 -42.1887 143 -41.9249 144 -42.3879 145 -41.9689 146 -42.1759 147 -41.3937 148 -41.7300 149 -42.3730 150 -42.3949 151 -41.9314 152 -41.9689 153 -41.6949 154 -42.4033 155 -41.8234 156 -41.1812 157 -42.6341 158 -42.2066 159 -42.5733 160 -42.1887 161 -42.1850 162 -42.7587 163 -41.7139 164 -42.1854 165 -42.8026 166 -42.1689 167 -42.2120 168 -41.7637 169 -41.6730 170 -42.2622 171 -41.9249 172 -42.7037 173 -42.3879 174 -42.4061 175 -41.4371 176 -42.6834 177 -42.1510 178 -40.8609 179 -41.9689 180 -42.1759 181 -41.3937 182 -41.7468 183 -41.7300 184 -42.3730 185 -42.3949 186 -42.2162 187 -41.9314 188 -41.9689 189 -41.6949 190 -42.0757 191 -42.4033 192 -41.8234 193 -41.1812 194 -42.3040 195 -42.2066 196 -42.5733 197 -42.5162 198 -42.1850 199 -42.7587 200 -42.7187 201 -41.7139 202 -42.1854 203 -42.8026 204 -42.1839 205 -42.1689 206 -42.2120 207 -41.7637 208 -41.9445 209 -41.6730 210 -42.1890 211 -42.2622 212 -42.1920 213 -42.7037 214 -42.4061 215 -41.4371 216 -42.6834 217 -42.1510 218 -40.8609 219 -41.7468 220 -42.2162 221 -42.0757 222 -42.3040 223 -42.5162 224 -42.7187 225 -42.1839 226 -41.9445 227 -42.1890 228 -42.1920 229 -39.3884 230 -38.6537 231 -38.8556 232 -38.7332 233 -38.7562 234 -39.3884 235 -39.0826 236 -38.6537 237 -38.8057 238 -38.8556 239 -38.7332 240 -38.7562 241 -38.7908 242 -39.0826 243 -38.8057 244 -38.7908 245 -96.6282 246 -96.4681 247 -97.1052 248 -96.7873 249 -96.6882 250 -96.6282 251 -97.3903 252 -96.4681 253 -97.1344 254 -97.1052 255 -96.7873 256 -96.6882 257 -96.1297 258 -97.3903 259 -97.1344 260 -96.1297 E-fermi : -3.4200 XC(G=0): -4.1980 alpha+bet : -3.4415 Fermi energy: -3.4200455380 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0896 2.00000 2 -32.0896 2.00000 3 -31.8006 2.00000 4 -31.8006 2.00000 5 -31.5843 2.00000 6 -31.5843 2.00000 7 -31.5405 2.00000 8 -31.5405 2.00000 9 -31.5218 2.00000 10 -31.5218 2.00000 11 -31.4859 2.00000 12 -31.4859 2.00000 13 -31.4576 2.00000 14 -31.4576 2.00000 15 -31.3751 2.00000 16 -31.3751 2.00000 17 -27.3405 2.00000 18 -27.3405 2.00000 19 -27.3023 2.00000 20 -27.3023 2.00000 21 -27.2678 2.00000 22 -27.2678 2.00000 23 -27.1588 2.00000 24 -27.1588 2.00000 25 -27.0519 2.00000 26 -27.0519 2.00000 27 -26.9762 2.00000 28 -26.9762 2.00000 29 -26.4683 2.00000 30 -26.4683 2.00000 31 -26.4642 2.00000 32 -26.4642 2.00000 33 -23.9844 2.00000 34 -23.9844 2.00000 35 -23.7986 2.00000 36 -23.7986 2.00000 37 -23.7512 2.00000 38 -23.7511 2.00000 39 -23.6573 2.00000 40 -23.6564 2.00000 41 -23.5848 2.00000 42 -23.5839 2.00000 43 -23.5791 2.00000 44 -23.5781 2.00000 45 -23.5135 2.00000 46 -23.5115 2.00000 47 -23.4732 2.00000 48 -23.4722 2.00000 49 -23.4315 2.00000 50 -23.4315 2.00000 51 -23.4109 2.00000 52 -23.4099 2.00000 53 -23.4033 2.00000 54 -23.3991 2.00000 55 -23.3916 2.00000 56 -23.3891 2.00000 57 -23.3352 2.00000 58 -23.3333 2.00000 59 -23.3199 2.00000 60 -23.3175 2.00000 61 -23.2735 2.00000 62 -23.2734 2.00000 63 -23.2715 2.00000 64 -23.2714 2.00000 65 -23.2234 2.00000 66 -23.2230 2.00000 67 -23.2056 2.00000 68 -23.2053 2.00000 69 -23.1504 2.00000 70 -23.1503 2.00000 71 -23.1159 2.00000 72 -23.1146 2.00000 73 -23.0958 2.00000 74 -23.0955 2.00000 75 -23.0855 2.00000 76 -23.0846 2.00000 77 -23.0823 2.00000 78 -23.0819 2.00000 79 -23.0607 2.00000 80 -23.0602 2.00000 81 -23.0551 2.00000 82 -23.0547 2.00000 83 -23.0271 2.00000 84 -23.0262 2.00000 85 -23.0213 2.00000 86 -23.0209 2.00000 87 -23.0038 2.00000 88 -23.0035 2.00000 89 -22.9974 2.00000 90 -22.9972 2.00000 91 -22.9126 2.00000 92 -22.9126 2.00000 93 -22.8842 2.00000 94 -22.8839 2.00000 95 -22.8700 2.00000 96 -22.8700 2.00000 97 -22.8411 2.00000 98 -22.8411 2.00000 99 -22.8368 2.00000 100 -22.8366 2.00000 101 -22.8146 2.00000 102 -22.8145 2.00000 103 -22.7877 2.00000 104 -22.7876 2.00000 105 -22.7597 2.00000 106 -22.7597 2.00000 107 -22.7415 2.00000 108 -22.7415 2.00000 109 -22.6737 2.00000 110 -22.6737 2.00000 111 -22.5469 2.00000 112 -22.5467 2.00000 113 -22.3893 2.00000 114 -22.3892 2.00000 115 -22.3831 2.00000 116 -22.3831 2.00000 117 -22.2995 2.00000 118 -22.2995 2.00000 119 -22.1846 2.00000 120 -22.1846 2.00000 121 -22.1524 2.00000 122 -22.1524 2.00000 123 -22.1162 2.00000 124 -22.1161 2.00000 125 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0.011787 0.014787 7.50740 10.72782 13.39562 0.008528 -0.011871 0.011183 -0.85474 14.99662 11.24144 0.033513 0.013385 -0.011171 7.16148 0.22338 10.72626 0.017381 0.011301 -0.022294 5.97782 10.88329 13.55294 -0.005739 -0.001118 -0.001026 0.03230 14.10253 12.23675 0.026126 0.037006 0.028389 1.07281 8.52760 11.76964 0.000008 0.000438 0.009227 6.68895 17.10771 13.82900 -0.003986 -0.023031 0.026734 0.47407 1.11046 21.15699 0.046128 0.013216 -0.007423 1.27567 8.39417 13.30760 -0.007546 -0.013104 -0.011663 6.35786 16.98665 12.30173 -0.011103 -0.015968 -0.009211 0.83064 2.53644 20.61878 0.011160 0.006302 -0.013667 2.27848 8.23070 9.13543 0.010145 0.034439 -0.002480 3.06265 7.16226 8.28113 0.021806 0.012865 -0.031997 0.57916 24.34001 11.60485 -0.016292 0.015935 0.064127 5.77347 14.30499 13.67586 0.010289 0.034417 0.023629 0.26407 24.42483 13.13668 0.006453 0.014217 -0.023087 6.23436 12.81004 13.85695 0.016888 -0.031014 -0.009540 5.02098 19.18395 18.41817 0.010029 0.007148 0.012329 -0.02312 21.52312 19.59793 -0.002753 -0.016271 0.005602 4.75552 20.75465 18.49464 -0.008914 0.003158 -0.012536 0.16972 19.92084 19.96238 -0.018651 0.019392 0.010171 5.95585 19.91595 11.24075 -0.010476 -0.006422 -0.019629 1.84606 5.50391 14.11377 -0.007405 -0.015771 0.008331 5.98034 13.15995 20.44736 -0.006657 -0.003679 0.001025 0.57505 14.95082 17.73814 -0.019752 -0.009728 -0.009387 6.67465 21.20974 11.81704 -0.000566 0.014459 -0.006340 1.06141 4.20918 13.64345 -0.006585 -0.045444 0.008366 6.45067 14.66214 20.88943 -0.006161 0.030528 0.022913 -0.22840 14.35260 16.49560 -0.003496 -0.012613 0.019505 1.62337 20.54581 16.53246 -0.007533 0.001765 0.000656 6.16230 4.87108 8.84673 -0.015398 0.002645 0.006990 1.44864 18.22975 19.72154 0.041693 -0.031235 -0.051311 4.81780 10.40611 18.27825 0.003982 -0.004152 -0.002451 0.36708 20.80694 17.41138 -0.004183 -0.005215 0.012682 7.58753 4.53119 8.32285 -0.071131 -0.022188 0.018813 0.28160 18.06137 20.70404 -0.016220 -0.051696 0.013886 6.27435 9.87835 18.44181 0.010640 0.009718 0.013844 6.45284 23.46077 13.39562 0.008528 -0.011871 0.011183 0.19982 2.26366 11.24144 0.033513 0.013385 -0.011171 -0.51484 11.62833 15.47248 -0.028869 -0.002482 -0.007892 4.92326 23.61624 13.55294 -0.005739 -0.001118 -0.001026 1.08686 1.36957 12.23675 0.026126 0.037006 0.028389 0.59969 12.66799 15.07278 0.018039 0.006056 -0.022679 0.01825 21.26056 11.76964 0.000008 0.000438 0.009227 7.74351 4.37475 13.82900 -0.003986 -0.023031 0.026734 -0.58049 13.84342 21.15699 0.046128 0.013216 -0.007423 6.56669 14.60028 16.73418 -0.002705 -0.020197 0.011475 0.22111 21.12712 13.30760 -0.007546 -0.013104 -0.011663 7.41242 4.25370 12.30173 -0.011103 -0.015968 -0.009211 -0.22392 15.26939 20.61878 0.011160 0.006302 -0.013667 6.17301 13.08380 16.95646 0.024109 0.044711 0.007661 1.22393 20.96366 9.13543 0.010145 0.034439 -0.002480 5.03832 17.53017 16.87530 -0.011660 0.005386 0.014220 2.00809 19.89522 8.28113 0.021806 0.012865 -0.031997 3.59394 18.07132 17.20569 0.024414 -0.019113 0.013013 6.82803 1.57204 13.67586 0.010289 0.034417 0.023629 7.28892 0.07709 13.85695 0.016888 -0.031014 -0.009540 6.07554 6.45099 18.41817 0.010029 0.007148 0.012329 1.03144 8.79017 19.59793 -0.002753 -0.016271 0.005602 5.81008 8.02169 18.49464 -0.008914 0.003158 -0.012536 1.22428 7.18789 19.96238 -0.018651 0.019392 0.010171 1.62961 2.21787 17.73814 -0.019752 -0.009728 -0.009387 0.82616 1.61964 16.49560 -0.003496 -0.012613 0.019505 3.76324 23.13906 18.27825 0.003982 -0.004152 -0.002451 5.21979 22.61130 18.44181 0.010640 0.009718 0.013844 -1.56940 24.36129 15.47248 -0.028869 -0.002482 -0.007892 -0.45487 25.40095 15.07278 0.018039 0.006056 -0.022679 7.62125 1.86732 16.73418 -0.002705 -0.020197 0.011475 7.22757 0.35085 16.95646 0.024109 0.044711 0.007661 6.09288 4.79721 16.87530 -0.011660 0.005386 0.014220 4.64850 5.33837 17.20569 0.024414 -0.019113 0.013013 -0.63277 7.90086 9.16080 -0.015576 0.000353 0.015902 4.77611 9.91120 10.31338 -0.008629 -0.011174 0.005604 5.83063 6.67307 14.08370 -0.007352 0.000801 -0.002150 1.93320 18.93904 11.28621 0.002106 0.014510 -0.004100 5.72859 2.58352 18.85668 -0.004657 -0.007410 0.006086 -1.68733 20.63381 9.16080 -0.015576 0.000353 0.015902 -0.79287 17.44515 16.68296 -0.015342 -0.003394 -0.003745 3.72155 22.64415 10.31338 -0.008629 -0.011174 0.005604 2.79925 15.67868 15.34366 -0.010666 -0.005543 -0.009631 4.77607 19.40603 14.08370 -0.007352 0.000801 -0.002150 2.98775 6.20608 11.28621 0.002106 0.014510 -0.004100 4.67403 15.31647 18.85668 -0.004657 -0.007410 0.006086 1.78605 12.71291 19.00278 -0.007993 0.001576 -0.017154 0.26168 4.71219 16.68296 -0.015342 -0.003394 -0.003745 3.85381 2.94572 15.34366 -0.010666 -0.005543 -0.009631 2.84061 -0.02004 19.00278 -0.007993 0.001576 -0.017154 1.64001 9.80655 10.32669 -0.011148 -0.003194 0.005388 7.76283 10.38253 11.20444 -0.019685 -0.004379 0.008342 3.12266 5.99740 15.62108 -0.005545 0.005335 0.001687 4.70600 19.64474 9.63527 -0.003966 0.004897 -0.001368 2.80309 3.58929 18.37951 0.009663 -0.000590 -0.007518 0.58545 22.53950 10.32669 -0.011148 -0.003194 0.005388 5.97589 16.22295 15.52201 -0.008315 -0.011690 -0.005186 6.70827 23.11548 11.20444 -0.019685 -0.004379 0.008342 -0.15289 14.94332 14.48218 -0.005949 -0.004545 -0.005646 2.06810 18.73035 15.62108 -0.005545 0.005335 0.001687 5.76056 6.91179 9.63527 -0.003966 0.004897 -0.001368 1.74853 16.32225 18.37951 0.009663 -0.000590 -0.007518 4.50912 11.97450 19.94998 0.001368 -0.001825 0.000133 7.03045 3.49000 15.52201 -0.008315 -0.011690 -0.005186 0.90167 2.21036 14.48218 -0.005949 -0.004545 -0.005646 3.45456 24.70745 19.94998 0.001368 -0.001825 0.000133 ----------------------------------------------------------------------------------- total drift: 0.273249 -0.025257 0.310778 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5370898024 eV energy without entropy= -1371.5370898024 energy(sigma->0) = -1371.53708980 d Force = 0.2264989E-02[ 0.323E-03, 0.421E-02] d Energy = 0.2934664E-02-0.670E-03 d Force = 0.1119560E+02[ 0.112E+02, 0.112E+02] d Ewald = 0.1119560E+02-0.511E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2935972E-02 (-0.1390063E+00) number of electron 1119.9999944 magnetization augmentation part 70.0758404 magnetization free energy = -0.135061901425E+04 energy without entropy= -0.135061901425E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3032937E-02 (-0.3457592E-02) number of electron 1119.9999944 magnetization augmentation part 70.0784240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9495 0.9495 free energy = -0.135062204718E+04 energy without entropy= -0.135062204718E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1490172E-03 (-0.8248756E-04) number of electron 1119.9999944 magnetization augmentation part 70.0770147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 1.0729 1.7215 free energy = -0.135062189817E+04 energy without entropy= -0.135062189817E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1769261E-04 (-0.5009852E-04) number of electron 1119.9999944 magnetization augmentation part 70.0770147 magnetization free energy = -0.135062188047E+04 energy without entropy= -0.135062188047E+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 -43.4600 2 -42.7991 3 -43.4600 4 -42.8355 5 -42.9783 6 -42.9460 7 -42.7674 8 -42.7991 9 -42.6066 10 -42.8355 11 -42.9783 12 -43.0154 13 -42.9460 14 -42.7674 15 -42.6066 16 -43.0154 17 -98.1122 18 -98.8994 19 -98.8079 20 -98.0998 21 -98.1122 22 -98.6664 23 -98.8761 24 -98.8994 25 -98.8079 26 -98.0998 27 -98.9240 28 -98.6664 29 -98.8761 30 -98.5898 31 -98.9240 32 -98.5898 33 -77.7076 34 -77.9293 35 -77.9412 36 -77.2670 37 -78.8830 38 -77.7076 39 -78.2183 40 -78.5281 41 -78.3777 42 -78.5291 43 -77.6139 44 -78.4218 45 -78.4769 46 -77.4345 47 -78.5536 48 -78.0998 49 -77.9354 50 -77.9293 51 -78.4000 52 -78.4669 53 -77.9412 54 -78.3499 55 -78.6403 56 -78.4454 57 -78.3940 58 -77.7767 59 -77.2670 60 -77.9818 61 -78.2008 62 -78.7177 63 -78.6877 64 -78.9105 65 -78.6024 66 -78.6388 67 -78.4987 68 -77.9443 69 -78.8830 70 -78.8729 71 -79.3543 72 -78.6555 73 -78.7521 74 -78.8548 75 -78.1634 76 -78.2183 77 -78.5281 78 -78.1849 79 -78.3777 80 -78.5291 81 -77.6139 82 -78.5185 83 -78.4218 84 -78.4769 85 -77.4345 86 -78.4547 87 -78.5536 88 -78.0998 89 -77.9354 90 -78.5648 91 -78.4000 92 -78.4669 93 -78.1915 94 -78.3499 95 -78.6403 96 -78.3204 97 -78.4454 98 -78.3940 99 -77.7767 100 -78.4020 101 -77.9818 102 -78.2008 103 -77.9316 104 -78.7177 105 -78.9021 106 -78.4490 107 -78.5672 108 -78.6877 109 -78.9105 110 -78.6024 111 -78.6853 112 -78.6388 113 -78.4987 114 -77.9443 115 -78.8781 116 -78.8729 117 -79.3543 118 -79.1102 119 -78.6555 120 -78.7521 121 -78.8548 122 -78.6605 123 -78.1634 124 -78.6409 125 -78.1849 126 -78.5185 127 -78.4547 128 -78.5648 129 -78.1915 130 -78.3204 131 -78.4020 132 -77.9316 133 -78.9021 134 -78.4490 135 -78.5672 136 -78.6853 137 -78.8781 138 -79.1102 139 -78.6605 140 -78.6409 141 -42.6292 142 -42.1927 143 -41.9355 144 -42.3862 145 -41.9621 146 -42.1728 147 -41.3868 148 -41.7244 149 -42.3727 150 -42.3838 151 -41.9338 152 -41.9662 153 -41.6751 154 -42.4008 155 -41.8380 156 -41.1600 157 -42.6292 158 -42.2028 159 -42.5771 160 -42.1927 161 -42.1813 162 -42.7536 163 -41.7126 164 -42.1752 165 -42.8085 166 -42.1728 167 -42.2079 168 -41.7679 169 -41.6550 170 -42.2510 171 -41.9355 172 -42.6931 173 -42.3862 174 -42.4037 175 -41.4415 176 -42.6928 177 -42.1520 178 -40.8665 179 -41.9621 180 -42.1728 181 -41.3868 182 -41.7507 183 -41.7244 184 -42.3727 185 -42.3838 186 -42.2186 187 -41.9338 188 -41.9662 189 -41.6751 190 -42.0825 191 -42.4008 192 -41.8380 193 -41.1600 194 -42.3008 195 -42.2028 196 -42.5771 197 -42.5039 198 -42.1813 199 -42.7536 200 -42.7202 201 -41.7126 202 -42.1752 203 -42.8085 204 -42.1892 205 -42.1728 206 -42.2079 207 -41.7679 208 -41.9533 209 -41.6550 210 -42.1959 211 -42.2510 212 -42.1994 213 -42.6931 214 -42.4037 215 -41.4415 216 -42.6928 217 -42.1520 218 -40.8665 219 -41.7507 220 -42.2186 221 -42.0825 222 -42.3008 223 -42.5039 224 -42.7202 225 -42.1892 226 -41.9533 227 -42.1959 228 -42.1994 229 -39.3842 230 -38.6522 231 -38.8560 232 -38.7355 233 -38.7577 234 -39.3842 235 -39.0859 236 -38.6522 237 -38.8074 238 -38.8560 239 -38.7355 240 -38.7577 241 -38.7894 242 -39.0859 243 -38.8074 244 -38.7894 245 -96.6267 246 -96.4672 247 -97.1055 248 -96.7870 249 -96.6898 250 -96.6267 251 -97.3930 252 -96.4672 253 -97.1415 254 -97.1055 255 -96.7870 256 -96.6898 257 -96.1321 258 -97.3930 259 -97.1415 260 -96.1321 E-fermi : -3.4230 XC(G=0): -4.1990 alpha+bet : -3.4415 Fermi energy: -3.4229526141 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0855 2.00000 2 -32.0855 2.00000 3 -31.8039 2.00000 4 -31.8039 2.00000 5 -31.5847 2.00000 6 -31.5847 2.00000 7 -31.5422 2.00000 8 -31.5422 2.00000 9 -31.5205 2.00000 10 -31.5205 2.00000 11 -31.4874 2.00000 12 -31.4874 2.00000 13 -31.4598 2.00000 14 -31.4598 2.00000 15 -31.3736 2.00000 16 -31.3736 2.00000 17 -27.3406 2.00000 18 -27.3406 2.00000 19 -27.3030 2.00000 20 -27.3030 2.00000 21 -27.2677 2.00000 22 -27.2677 2.00000 23 -27.1532 2.00000 24 -27.1532 2.00000 25 -27.0491 2.00000 26 -27.0491 2.00000 27 -26.9741 2.00000 28 -26.9741 2.00000 29 -26.4645 2.00000 30 -26.4645 2.00000 31 -26.4639 2.00000 32 -26.4639 2.00000 33 -23.9843 2.00000 34 -23.9843 2.00000 35 -23.7954 2.00000 36 -23.7954 2.00000 37 -23.7480 2.00000 38 -23.7479 2.00000 39 -23.6586 2.00000 40 -23.6576 2.00000 41 -23.5818 2.00000 42 -23.5809 2.00000 43 -23.5804 2.00000 44 -23.5793 2.00000 45 -23.5119 2.00000 46 -23.5100 2.00000 47 -23.4695 2.00000 48 -23.4686 2.00000 49 -23.4311 2.00000 50 -23.4308 2.00000 51 -23.4109 2.00000 52 -23.4103 2.00000 53 -23.4065 2.00000 54 -23.4022 2.00000 55 -23.3947 2.00000 56 -23.3920 2.00000 57 -23.3362 2.00000 58 -23.3347 2.00000 59 -23.3190 2.00000 60 -23.3169 2.00000 61 -23.2759 2.00000 62 -23.2758 2.00000 63 -23.2747 2.00000 64 -23.2745 2.00000 65 -23.2219 2.00000 66 -23.2214 2.00000 67 -23.2061 2.00000 68 -23.2057 2.00000 69 -23.1461 2.00000 70 -23.1458 2.00000 71 -23.1143 2.00000 72 -23.1130 2.00000 73 -23.0934 2.00000 74 -23.0921 2.00000 75 -23.0876 2.00000 76 -23.0854 2.00000 77 -23.0795 2.00000 78 -23.0788 2.00000 79 -23.0621 2.00000 80 -23.0610 2.00000 81 -23.0598 2.00000 82 -23.0594 2.00000 83 -23.0291 2.00000 84 -23.0284 2.00000 85 -23.0201 2.00000 86 -23.0199 2.00000 87 -23.0067 2.00000 88 -23.0062 2.00000 89 -22.9987 2.00000 90 -22.9987 2.00000 91 -22.9102 2.00000 92 -22.9102 2.00000 93 -22.8862 2.00000 94 -22.8859 2.00000 95 -22.8693 2.00000 96 -22.8693 2.00000 97 -22.8384 2.00000 98 -22.8384 2.00000 99 -22.8246 2.00000 100 -22.8245 2.00000 101 -22.8094 2.00000 102 -22.8092 2.00000 103 -22.7855 2.00000 104 -22.7854 2.00000 105 -22.7510 2.00000 106 -22.7510 2.00000 107 -22.7450 2.00000 108 -22.7450 2.00000 109 -22.6786 2.00000 110 -22.6786 2.00000 111 -22.5384 2.00000 112 -22.5381 2.00000 113 -22.3818 2.00000 114 -22.3818 2.00000 115 -22.3806 2.00000 116 -22.3806 2.00000 117 -22.2887 2.00000 118 -22.2887 2.00000 119 -22.1896 2.00000 120 -22.1896 2.00000 121 -22.1602 2.00000 122 -22.1602 2.00000 123 -22.1196 2.00000 124 -22.1195 2.00000 125 -17.0268 2.00000 126 -17.0268 2.00000 127 -16.7706 2.00000 128 -16.7706 2.00000 129 -16.7128 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-0.013435 5.97682 10.88359 13.55513 0.000085 0.001151 -0.001213 0.03247 14.10835 12.24107 0.022666 0.036582 0.028651 1.07235 8.52742 11.76952 0.000800 0.001795 0.009884 6.68934 17.10683 13.82928 0.002775 -0.005751 -0.002535 0.47671 1.11116 21.15674 0.033519 0.007952 0.012809 1.27539 8.39377 13.30751 -0.004816 -0.007708 -0.003166 6.35762 16.98609 12.30182 -0.006769 -0.011204 -0.007433 0.83284 2.53723 20.61706 0.009850 0.007158 -0.003115 2.27735 8.23073 9.13528 0.004448 -0.007951 -0.017032 3.05969 7.16234 8.27787 -0.002177 0.014699 -0.017309 0.57831 24.34065 11.60685 -0.020702 -0.006038 0.038601 5.77477 14.30519 13.67728 0.005104 -0.003239 0.008701 0.26448 24.42651 13.13896 0.004695 0.011629 -0.027274 6.23716 12.80963 13.85351 0.014292 -0.031820 -0.008748 5.02093 19.18382 18.41936 0.003135 0.007028 0.006583 -0.02400 21.52199 19.59855 0.008874 0.004509 0.004802 4.75470 20.75529 18.49419 -0.010260 -0.003780 -0.013798 0.16933 19.92055 19.96265 -0.010952 0.006740 0.014954 5.95590 19.91493 11.23988 -0.001131 -0.001811 -0.009163 1.84634 5.50324 14.11418 -0.015492 -0.018544 0.000878 5.97989 13.16307 20.44768 0.020032 0.002989 -0.002054 0.57524 14.95020 17.73771 -0.016319 -0.008030 -0.010483 6.67435 21.20910 11.81696 -0.000628 0.003313 -0.005153 1.06115 4.20845 13.64301 -0.004566 -0.026980 0.005180 6.45271 14.66389 20.89093 0.009414 0.008755 0.006747 -0.22857 14.35191 16.49521 -0.001035 -0.013598 0.024350 1.62358 20.54615 16.53273 -0.003845 -0.000636 -0.002328 6.16246 4.87070 8.84739 -0.013691 -0.008085 0.003212 1.45018 18.22988 19.72096 0.011613 0.002402 -0.006868 4.81772 10.40650 18.27741 -0.006922 0.007793 0.004239 0.36817 20.80646 17.41287 0.009863 0.006525 0.005849 7.58615 4.53122 8.32355 -0.019101 -0.002743 0.003824 0.28290 18.05946 20.70481 0.022270 -0.005332 -0.004109 6.27420 9.87847 18.44279 -0.008146 0.011154 -0.001105 6.45167 23.45901 13.39523 0.004220 -0.008490 0.013317 0.20029 2.26577 11.24270 0.018044 0.020907 -0.011127 -0.51652 11.62522 15.47078 0.012055 0.003445 -0.024293 4.92226 23.61655 13.55513 0.000085 0.001151 -0.001213 1.08703 1.37539 12.24107 0.022666 0.036582 0.028651 0.59686 12.66743 15.07173 0.017434 0.007499 -0.021416 0.01779 21.26038 11.76952 0.000800 0.001795 0.009884 7.74390 4.37388 13.82928 0.002775 -0.005751 -0.002535 -0.57784 13.84411 21.15674 0.033519 0.007952 0.012809 6.56611 14.60053 16.73487 -0.003194 -0.010269 0.003138 0.22084 21.12673 13.30751 -0.004816 -0.007708 -0.003166 7.41218 4.25313 12.30182 -0.006769 -0.011204 -0.007433 -0.22171 15.27018 20.61706 0.009850 0.007158 -0.003115 6.17357 13.08475 16.95636 0.005006 0.012295 -0.006264 1.22279 20.96369 9.13528 0.004448 -0.007951 -0.017032 5.03803 17.52975 16.87589 -0.001259 -0.000566 0.002768 2.00513 19.89529 8.27787 -0.002177 0.014699 -0.017309 3.59420 18.06978 17.20702 0.006408 -0.014882 0.006188 6.82933 1.57223 13.67728 0.005104 -0.003239 0.008701 7.29171 0.07668 13.85351 0.014292 -0.031820 -0.008748 6.07549 6.45086 18.41936 0.003135 0.007028 0.006583 1.03056 8.78904 19.59855 0.008874 0.004509 0.004802 5.80926 8.02233 18.49419 -0.010260 -0.003780 -0.013798 1.22389 7.18759 19.96265 -0.010952 0.006740 0.014954 1.62980 2.21725 17.73771 -0.016319 -0.008030 -0.010483 0.82599 1.61896 16.49521 -0.001035 -0.013598 0.024350 3.76316 23.13946 18.27741 -0.006922 0.007793 0.004239 5.21964 22.61143 18.44279 -0.008146 0.011154 -0.001105 -1.57108 24.35818 15.47078 0.012055 0.003445 -0.024293 -0.45770 25.40039 15.07173 0.017434 0.007499 -0.021416 7.62067 1.86758 16.73487 -0.003194 -0.010269 0.003138 7.22813 0.35179 16.95636 0.005006 0.012295 -0.006264 6.09259 4.79679 16.87589 -0.001259 -0.000566 0.002768 4.64876 5.33683 17.20702 0.006408 -0.014882 0.006188 -0.63501 7.90171 9.16127 -0.013252 -0.003773 0.012014 4.77553 9.91106 10.31402 -0.006567 -0.012217 0.002585 5.83057 6.67307 14.08399 -0.002976 -0.000100 -0.003236 1.93329 18.93931 11.28588 -0.000316 0.014718 -0.007461 5.72909 2.58255 18.85796 -0.007837 -0.007377 0.005245 -1.68956 20.63467 9.16127 -0.013252 -0.003773 0.012014 -0.79335 17.44492 16.68196 -0.014559 -0.002919 0.000044 3.72098 22.64402 10.31402 -0.006567 -0.012217 0.002585 2.79888 15.67829 15.34272 -0.010260 -0.005317 -0.006881 4.77601 19.40602 14.08399 -0.002976 -0.000100 -0.003236 2.98785 6.20635 11.28588 -0.000316 0.014718 -0.007461 4.67453 15.31551 18.85796 -0.007837 -0.007377 0.005245 1.78671 12.71193 19.00192 -0.010100 0.003209 -0.016797 0.26121 4.71197 16.68196 -0.014559 -0.002919 0.000044 3.85344 2.94533 15.34272 -0.010260 -0.005317 -0.006881 2.84126 -0.02103 19.00192 -0.010100 0.003209 -0.016797 1.63956 9.80602 10.32700 -0.009927 -0.005074 0.004521 7.76218 10.38205 11.20524 -0.019552 -0.005835 0.009985 3.12283 5.99729 15.62079 -0.007050 0.004985 0.001160 4.70637 19.64560 9.63469 -0.004537 0.002837 -0.000872 2.80392 3.58925 18.37849 0.006717 -0.000302 -0.006821 0.58500 22.53898 10.32700 -0.009927 -0.005074 0.004521 5.97533 16.22207 15.52240 -0.006736 -0.010179 -0.009289 6.70762 23.11500 11.20524 -0.019552 -0.005835 0.009985 -0.15313 14.94129 14.48167 -0.005822 -0.003012 -0.006633 2.06827 18.73025 15.62079 -0.007050 0.004985 0.001160 5.76093 6.91265 9.63469 -0.004537 0.002837 -0.000872 1.74937 16.32220 18.37849 0.006717 -0.000302 -0.006821 4.50972 11.97659 19.94799 0.005128 0.002196 0.003911 7.02989 3.48911 15.52240 -0.006736 -0.010179 -0.009289 0.90143 2.20833 14.48167 -0.005822 -0.003012 -0.006633 3.45516 24.70955 19.94799 0.005128 0.002196 0.003911 ----------------------------------------------------------------------------------- total drift: 0.264815 -0.017922 0.254834 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5421541886 eV energy without entropy= -1371.5421541886 energy(sigma->0) = -1371.54215419 d Force = 0.4512953E-02[ 0.287E-02, 0.616E-02] d Energy = 0.5064386E-02-0.551E-03 d Force = 0.1064945E+02[ 0.107E+02, 0.106E+02] d Ewald = 0.1064945E+02-0.862E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005064 1 .order -0.004513 -0.006156 -0.002870 (g-gl).g = 0.166E-01 g.g = 0.180E-01 gl.gl = 0.165E-01 g(Force) = 0.180E-01 g(Stress)= 0.000E+00 ortho = 0.786E-03 gamma = 1.00952 trial = 0.32754 opt step = 0.44792 (harmonic = 0.61371) maximal distance =0.00795751 next E = -1371.542709 (d E = -0.00562) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.9363591E-03 (-0.1886686E-01) number of electron 1119.9999946 magnetization augmentation part 70.0739511 magnetization free energy = -0.135062283453E+04 energy without entropy= -0.135062283453E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4066241E-03 (-0.4789403E-03) number of electron 1119.9999946 magnetization augmentation part 70.0751025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9919 0.9919 free energy = -0.135062324115E+04 energy without entropy= -0.135062324115E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2168911E-04 (-0.1067584E-04) number of electron 1119.9999946 magnetization augmentation part 70.0751025 magnetization free energy = -0.135062321946E+04 energy without entropy= -0.135062321946E+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 -43.4599 2 -42.7983 3 -43.4599 4 -42.8355 5 -42.9758 6 -42.9478 7 -42.7679 8 -42.7983 9 -42.6082 10 -42.8355 11 -42.9758 12 -43.0137 13 -42.9478 14 -42.7679 15 -42.6082 16 -43.0137 17 -98.1110 18 -98.8995 19 -98.8063 20 -98.1013 21 -98.1110 22 -98.6661 23 -98.8768 24 -98.8995 25 -98.8063 26 -98.1013 27 -98.9247 28 -98.6661 29 -98.8768 30 -98.5893 31 -98.9247 32 -98.5893 33 -77.7015 34 -77.9309 35 -77.9416 36 -77.2684 37 -78.8828 38 -77.7015 39 -78.2209 40 -78.5283 41 -78.3756 42 -78.5284 43 -77.6222 44 -78.4226 45 -78.4769 46 -77.4326 47 -78.5588 48 -78.0990 49 -77.9331 50 -77.9309 51 -78.3961 52 -78.4692 53 -77.9416 54 -78.3496 55 -78.6387 56 -78.4423 57 -78.3913 58 -77.7806 59 -77.2684 60 -77.9846 61 -78.2036 62 -78.7170 63 -78.6864 64 -78.9107 65 -78.6039 66 -78.6389 67 -78.4994 68 -77.9439 69 -78.8828 70 -78.8736 71 -79.3504 72 -78.6564 73 -78.7504 74 -78.8560 75 -78.1638 76 -78.2209 77 -78.5283 78 -78.1812 79 -78.3756 80 -78.5284 81 -77.6222 82 -78.5166 83 -78.4226 84 -78.4769 85 -77.4326 86 -78.4528 87 -78.5588 88 -78.0990 89 -77.9331 90 -78.5693 91 -78.3961 92 -78.4692 93 -78.1956 94 -78.3496 95 -78.6387 96 -78.3168 97 -78.4423 98 -78.3913 99 -77.7806 100 -78.4040 101 -77.9846 102 -78.2036 103 -77.9314 104 -78.7170 105 -78.9013 106 -78.4488 107 -78.5693 108 -78.6864 109 -78.9107 110 -78.6039 111 -78.6872 112 -78.6389 113 -78.4994 114 -77.9439 115 -78.8781 116 -78.8736 117 -79.3504 118 -79.1120 119 -78.6564 120 -78.7504 121 -78.8560 122 -78.6630 123 -78.1638 124 -78.6421 125 -78.1812 126 -78.5166 127 -78.4528 128 -78.5693 129 -78.1956 130 -78.3168 131 -78.4040 132 -77.9314 133 -78.9013 134 -78.4488 135 -78.5693 136 -78.6872 137 -78.8781 138 -79.1120 139 -78.6630 140 -78.6421 141 -42.6265 142 -42.1940 143 -41.9390 144 -42.3859 145 -41.9596 146 -42.1719 147 -41.3840 148 -41.7218 149 -42.3727 150 -42.3808 151 -41.9348 152 -41.9646 153 -41.6680 154 -42.3996 155 -41.8433 156 -41.1524 157 -42.6265 158 -42.2009 159 -42.5785 160 -42.1940 161 -42.1794 162 -42.7527 163 -41.7123 164 -42.1711 165 -42.8108 166 -42.1742 167 -42.2064 168 -41.7705 169 -41.6478 170 -42.2462 171 -41.9390 172 -42.6889 173 -42.3859 174 -42.4024 175 -41.4433 176 -42.6962 177 -42.1530 178 -40.8691 179 -41.9596 180 -42.1719 181 -41.3840 182 -41.7526 183 -41.7218 184 -42.3727 185 -42.3808 186 -42.2203 187 -41.9348 188 -41.9646 189 -41.6680 190 -42.0852 191 -42.3996 192 -41.8433 193 -41.1524 194 -42.2995 195 -42.2009 196 -42.5785 197 -42.4994 198 -42.1794 199 -42.7527 200 -42.7205 201 -41.7123 202 -42.1711 203 -42.8108 204 -42.1917 205 -42.1742 206 -42.2064 207 -41.7705 208 -41.9570 209 -41.6478 210 -42.1989 211 -42.2462 212 -42.2025 213 -42.6889 214 -42.4024 215 -41.4433 216 -42.6962 217 -42.1530 218 -40.8691 219 -41.7526 220 -42.2203 221 -42.0852 222 -42.2995 223 -42.4994 224 -42.7205 225 -42.1917 226 -41.9570 227 -42.1989 228 -42.2025 229 -39.3823 230 -38.6517 231 -38.8564 232 -38.7367 233 -38.7587 234 -39.3823 235 -39.0876 236 -38.6517 237 -38.8086 238 -38.8564 239 -38.7367 240 -38.7587 241 -38.7894 242 -39.0876 243 -38.8086 244 -38.7894 245 -96.6255 246 -96.4663 247 -97.1059 248 -96.7866 249 -96.6906 250 -96.6255 251 -97.3940 252 -96.4663 253 -97.1445 254 -97.1059 255 -96.7866 256 -96.6906 257 -96.1324 258 -97.3940 259 -97.1445 260 -96.1324 E-fermi : -3.4226 XC(G=0): -4.1982 alpha+bet : -3.4415 Fermi energy: -3.4226383846 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0836 2.00000 2 -32.0836 2.00000 3 -31.8056 2.00000 4 -31.8056 2.00000 5 -31.5850 2.00000 6 -31.5850 2.00000 7 -31.5434 2.00000 8 -31.5434 2.00000 9 -31.5206 2.00000 10 -31.5206 2.00000 11 -31.4884 2.00000 12 -31.4884 2.00000 13 -31.4610 2.00000 14 -31.4610 2.00000 15 -31.3731 2.00000 16 -31.3731 2.00000 17 -27.3406 2.00000 18 -27.3406 2.00000 19 -27.3033 2.00000 20 -27.3033 2.00000 21 -27.2676 2.00000 22 -27.2676 2.00000 23 -27.1504 2.00000 24 -27.1504 2.00000 25 -27.0476 2.00000 26 -27.0476 2.00000 27 -26.9732 2.00000 28 -26.9731 2.00000 29 -26.4646 2.00000 30 -26.4646 2.00000 31 -26.4614 2.00000 32 -26.4614 2.00000 33 -23.9829 2.00000 34 -23.9829 2.00000 35 -23.7948 2.00000 36 -23.7948 2.00000 37 -23.7467 2.00000 38 -23.7467 2.00000 39 -23.6590 2.00000 40 -23.6581 2.00000 41 -23.5819 2.00000 42 -23.5813 2.00000 43 -23.5798 2.00000 44 -23.5794 2.00000 45 -23.5112 2.00000 46 -23.5094 2.00000 47 -23.4678 2.00000 48 -23.4669 2.00000 49 -23.4313 2.00000 50 -23.4308 2.00000 51 -23.4112 2.00000 52 -23.4110 2.00000 53 -23.4074 2.00000 54 -23.4038 2.00000 55 -23.3959 2.00000 56 -23.3933 2.00000 57 -23.3365 2.00000 58 -23.3351 2.00000 59 -23.3188 2.00000 60 -23.3168 2.00000 61 -23.2772 2.00000 62 -23.2771 2.00000 63 -23.2762 2.00000 64 -23.2760 2.00000 65 -23.2216 2.00000 66 -23.2211 2.00000 67 -23.2063 2.00000 68 -23.2058 2.00000 69 -23.1455 2.00000 70 -23.1450 2.00000 71 -23.1140 2.00000 72 -23.1127 2.00000 73 -23.0926 2.00000 74 -23.0908 2.00000 75 -23.0882 2.00000 76 -23.0857 2.00000 77 -23.0787 2.00000 78 -23.0780 2.00000 79 -23.0647 2.00000 80 -23.0633 2.00000 81 -23.0592 2.00000 82 -23.0587 2.00000 83 -23.0313 2.00000 84 -23.0307 2.00000 85 -23.0185 2.00000 86 -23.0184 2.00000 87 -23.0077 2.00000 88 -23.0072 2.00000 89 -22.9982 2.00000 90 -22.9982 2.00000 91 -22.9088 2.00000 92 -22.9088 2.00000 93 -22.8869 2.00000 94 -22.8866 2.00000 95 -22.8685 2.00000 96 -22.8685 2.00000 97 -22.8377 2.00000 98 -22.8376 2.00000 99 -22.8207 2.00000 100 -22.8206 2.00000 101 -22.8071 2.00000 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13.64284 -0.004173 -0.020185 0.004083 7.50802 1.93158 20.89149 0.015264 0.000844 0.000819 2.67821 7.81332 16.53283 -0.002502 -0.001359 -0.003363 5.10796 17.60351 8.84763 -0.012860 -0.012224 0.001746 2.50531 5.49698 19.72075 0.001052 0.014685 0.009049 1.42312 8.07333 17.41341 0.014951 0.010851 0.003559 6.53108 17.26418 8.32381 -0.000514 0.004032 -0.001444 1.33794 5.32580 20.70510 0.036016 0.011649 -0.010205 8.73201 0.36424 10.56234 -0.027497 0.016498 0.014418 7.50579 10.72541 13.39509 0.002496 -0.007052 0.014401 -0.85410 14.99950 11.24317 0.011418 0.024259 -0.010374 7.16018 0.22329 10.72214 0.007654 -0.005949 -0.010249 5.97645 10.88371 13.55594 0.001688 0.002250 -0.001094 0.03254 14.11048 12.24266 0.020699 0.036478 0.028320 1.07218 8.52735 11.76947 0.000777 0.002259 0.010277 6.68948 17.10651 13.82939 0.005222 0.000654 -0.013267 0.47769 1.11142 21.15664 0.028743 0.006251 0.020233 1.27529 8.39363 13.30748 -0.004214 -0.005767 -0.000149 6.35753 16.98588 12.30186 -0.005388 -0.009677 -0.007134 0.83365 2.53752 20.61642 0.009874 0.006275 0.000794 2.27694 8.23074 9.13523 0.001550 -0.023576 -0.022341 3.05861 7.16237 8.27667 -0.011771 0.015027 -0.011784 0.57799 24.34089 11.60759 -0.022501 -0.014194 0.029276 5.77525 14.30526 13.67780 0.003259 -0.016675 0.003123 0.26464 24.42713 13.13980 0.004236 0.010795 -0.028969 6.23818 12.80948 13.85225 0.013074 -0.032277 -0.008174 5.02092 19.18377 18.41980 0.000281 0.007098 0.004668 -0.02432 21.52158 19.59878 0.012731 0.011622 0.004641 4.75440 20.75553 18.49403 -0.011130 -0.006297 -0.014211 0.16918 19.92044 19.96275 -0.008375 0.002309 0.016728 5.95591 19.91456 11.23957 0.001982 -0.000324 -0.005560 1.84645 5.50300 14.11433 -0.018641 -0.019387 -0.001594 5.97972 13.16422 20.44780 0.028963 0.004563 -0.003305 0.57531 14.94997 17.73755 -0.014984 -0.007025 -0.010753 6.67424 21.20886 11.81693 -0.000822 0.000307 -0.004672 1.06105 4.20818 13.64284 -0.004173 -0.020185 0.004083 6.45346 14.66453 20.89149 0.015264 0.000844 0.000819 -0.22864 14.35166 16.49507 -0.000044 -0.014068 0.026434 1.62366 20.54628 16.53283 -0.002502 -0.001359 -0.003363 6.16252 4.87056 8.84763 -0.012860 -0.012224 0.001746 1.45075 18.22994 19.72075 0.001052 0.014685 0.009049 4.81769 10.40664 18.27710 -0.011090 0.012279 0.006661 0.36856 20.80629 17.41341 0.014951 0.010851 0.003559 7.58564 4.53123 8.32381 -0.000514 0.004032 -0.001444 0.28338 18.05875 20.70510 0.036016 0.011649 -0.010205 6.27414 9.87852 18.44314 -0.015221 0.011808 -0.006641 6.45124 23.45837 13.39509 0.002496 -0.007052 0.014401 0.20046 2.26654 11.24317 0.011418 0.024259 -0.010374 -0.51713 11.62408 15.47015 0.026741 0.005337 -0.030374 4.92189 23.61666 13.55594 0.001688 0.002250 -0.001094 1.08710 1.37753 12.24266 0.020699 0.036478 0.028320 0.59583 12.66723 15.07134 0.017166 0.007677 -0.021020 0.01762 21.26031 11.76947 0.000777 0.002259 0.010277 7.74404 4.37356 13.82939 0.005222 0.000654 -0.013267 -0.57687 13.84437 21.15664 0.028743 0.006251 0.020233 6.56590 14.60063 16.73513 -0.003498 -0.007217 0.000460 0.22074 21.12658 13.30748 -0.004214 -0.005767 -0.000149 7.41209 4.25292 12.30186 -0.005388 -0.009677 -0.007134 -0.22090 15.27047 20.61642 0.009874 0.006275 0.000794 6.17378 13.08509 16.95632 -0.001972 0.000718 -0.011335 1.22238 20.96370 9.13523 0.001550 -0.023576 -0.022341 5.03793 17.52959 16.87611 0.002117 -0.002585 -0.001013 2.00405 19.89532 8.27667 -0.011771 0.015027 -0.011784 3.59429 18.06922 17.20750 0.000124 -0.013323 0.003982 6.82981 1.57230 13.67780 0.003259 -0.016675 0.003123 7.29274 0.07652 13.85225 0.013074 -0.032277 -0.008174 6.07548 6.45081 18.41980 0.000281 0.007098 0.004668 1.03024 8.78862 19.59878 0.012731 0.011622 0.004641 5.80896 8.02257 18.49403 -0.011130 -0.006297 -0.014211 1.22374 7.18749 19.96275 -0.008375 0.002309 0.016728 1.62987 2.21702 17.73755 -0.014984 -0.007025 -0.010753 0.82592 1.61871 16.49507 -0.000044 -0.014068 0.026434 3.76314 23.13960 18.27710 -0.011090 0.012279 0.006661 5.21959 22.61148 18.44314 -0.015221 0.011808 -0.006641 -1.57169 24.35703 15.47015 0.026741 0.005337 -0.030374 -0.45873 25.40018 15.07134 0.017166 0.007677 -0.021020 7.62046 1.86767 16.73513 -0.003498 -0.007217 0.000460 7.22834 0.35214 16.95632 -0.001972 0.000718 -0.011335 6.09249 4.79664 16.87611 0.002117 -0.002585 -0.001013 4.64885 5.33626 17.20750 0.000124 -0.013323 0.003982 -0.63583 7.90203 9.16144 -0.010928 -0.003476 0.010844 4.77532 9.91101 10.31425 -0.005423 -0.011752 0.002999 5.83055 6.67306 14.08410 -0.002241 -0.000237 -0.003086 1.93333 18.93941 11.28575 -0.000891 0.014480 -0.008002 5.72927 2.58220 18.85843 -0.007728 -0.008051 0.005646 -1.69039 20.63498 9.16144 -0.010928 -0.003476 0.010844 -0.79352 17.44484 16.68160 -0.013657 -0.002494 -0.000413 3.72076 22.64397 10.31425 -0.005423 -0.011752 0.002999 2.79875 15.67814 15.34238 -0.010559 -0.005390 -0.006710 4.77599 19.40602 14.08410 -0.002241 -0.000237 -0.003086 2.98789 6.20645 11.28575 -0.000891 0.014480 -0.008002 4.67471 15.31515 18.85843 -0.007728 -0.008051 0.005646 1.78695 12.71157 19.00160 -0.010102 0.003114 -0.015400 0.26104 4.71189 16.68160 -0.013657 -0.002494 -0.000413 3.85330 2.94519 15.34238 -0.010559 -0.005390 -0.006710 2.84150 -0.02139 19.00160 -0.010102 0.003114 -0.015400 1.63939 9.80583 10.32712 -0.010384 -0.006789 0.004825 7.76194 10.38187 11.20554 -0.020387 -0.006950 0.011472 3.12290 5.99725 15.62068 -0.007605 0.004757 0.000723 4.70650 19.64592 9.63448 -0.004399 0.003383 -0.001163 2.80423 3.58923 18.37812 0.006559 -0.000102 -0.007827 0.58483 22.53878 10.32712 -0.010384 -0.006789 0.004825 5.97513 16.22174 15.52255 -0.006753 -0.010557 -0.010284 6.70738 23.11483 11.20554 -0.020387 -0.006950 0.011472 -0.15322 14.94054 14.48148 -0.006048 -0.004678 -0.007206 2.06834 18.73021 15.62068 -0.007605 0.004757 0.000723 5.76106 6.91296 9.63448 -0.004399 0.003383 -0.001163 1.74967 16.32218 18.37812 0.006559 -0.000102 -0.007827 4.50994 11.97736 19.94726 0.006951 0.005218 0.004244 7.02969 3.48879 15.52255 -0.006753 -0.010557 -0.010284 0.90134 2.20758 14.48148 -0.006048 -0.004678 -0.007206 3.45538 24.71032 19.94726 0.006951 0.005218 0.004244 ----------------------------------------------------------------------------------- total drift: 0.292440 -0.027408 0.214781 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5432056066 eV energy without entropy= -1371.5432056066 energy(sigma->0) = -1371.54320561 d Force = 0.9593138E-03[ 0.864E-03, 0.105E-02] d Energy = 0.1051418E-02-0.921E-04 d Force = 0.3921442E+01[ 0.392E+01, 0.392E+01] d Ewald = 0.3921443E+01-0.554E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1110537E-03 (-0.7420998E-01) number of electron 1119.9999952 magnetization augmentation part 70.0698572 magnetization free energy = -0.135062313010E+04 energy without entropy= -0.135062313010E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1563085E-02 (-0.1798031E-02) number of electron 1119.9999952 magnetization augmentation part 70.0717270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9733 0.9733 free energy = -0.135062469318E+04 energy without entropy= -0.135062469318E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.7486729E-04 (-0.4465544E-04) number of electron 1119.9999952 magnetization augmentation part 70.0717270 magnetization free energy = -0.135062461831E+04 energy without entropy= -0.135062461831E+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 -43.4595 2 -42.7967 3 -43.4595 4 -42.8352 5 -42.9715 6 -42.9505 7 -42.7686 8 -42.7967 9 -42.6110 10 -42.8352 11 -42.9715 12 -43.0104 13 -42.9505 14 -42.7686 15 -42.6110 16 -43.0104 17 -98.1104 18 -98.8998 19 -98.8048 20 -98.1051 21 -98.1104 22 -98.6676 23 -98.8785 24 -98.8998 25 -98.8048 26 -98.1051 27 -98.9262 28 -98.6676 29 -98.8785 30 -98.5878 31 -98.9262 32 -98.5878 33 -77.6951 34 -77.9353 35 -77.9390 36 -77.2694 37 -78.8811 38 -77.6951 39 -78.2205 40 -78.5273 41 -78.3749 42 -78.5277 43 -77.6303 44 -78.4241 45 -78.4759 46 -77.4345 47 -78.5650 48 -78.0937 49 -77.9299 50 -77.9353 51 -78.3927 52 -78.4733 53 -77.9390 54 -78.3507 55 -78.6366 56 -78.4358 57 -78.3911 58 -77.7879 59 -77.2694 60 -77.9911 61 -78.2090 62 -78.7161 63 -78.6844 64 -78.9119 65 -78.6036 66 -78.6392 67 -78.5000 68 -77.9405 69 -78.8811 70 -78.8724 71 -79.3486 72 -78.6568 73 -78.7484 74 -78.8563 75 -78.1607 76 -78.2205 77 -78.5273 78 -78.1782 79 -78.3749 80 -78.5277 81 -77.6303 82 -78.5127 83 -78.4241 84 -78.4759 85 -77.4345 86 -78.4521 87 -78.5650 88 -78.0937 89 -77.9299 90 -78.5763 91 -78.3927 92 -78.4733 93 -78.1996 94 -78.3507 95 -78.6366 96 -78.3087 97 -78.4358 98 -78.3911 99 -77.7879 100 -78.4076 101 -77.9911 102 -78.2090 103 -77.9320 104 -78.7161 105 -78.9001 106 -78.4504 107 -78.5720 108 -78.6844 109 -78.9119 110 -78.6036 111 -78.6907 112 -78.6392 113 -78.5000 114 -77.9405 115 -78.8783 116 -78.8724 117 -79.3486 118 -79.1127 119 -78.6568 120 -78.7484 121 -78.8563 122 -78.6652 123 -78.1607 124 -78.6433 125 -78.1782 126 -78.5127 127 -78.4521 128 -78.5763 129 -78.1996 130 -78.3087 131 -78.4076 132 -77.9320 133 -78.9001 134 -78.4504 135 -78.5720 136 -78.6907 137 -78.8783 138 -79.1127 139 -78.6652 140 -78.6433 141 -42.6220 142 -42.1969 143 -41.9467 144 -42.3850 145 -41.9551 146 -42.1695 147 -41.3785 148 -41.7175 149 -42.3721 150 -42.3737 151 -41.9363 152 -41.9625 153 -41.6537 154 -42.3970 155 -41.8545 156 -41.1369 157 -42.6220 158 -42.1973 159 -42.5814 160 -42.1969 161 -42.1758 162 -42.7498 163 -41.7117 164 -42.1632 165 -42.8155 166 -42.1770 167 -42.2034 168 -41.7745 169 -41.6341 170 -42.2373 171 -41.9467 172 -42.6804 173 -42.3850 174 -42.3998 175 -41.4465 176 -42.7022 177 -42.1543 178 -40.8733 179 -41.9551 180 -42.1695 181 -41.3785 182 -41.7560 183 -41.7175 184 -42.3721 185 -42.3737 186 -42.2227 187 -41.9363 188 -41.9625 189 -41.6537 190 -42.0901 191 -42.3970 192 -41.8545 193 -41.1369 194 -42.2966 195 -42.1973 196 -42.5814 197 -42.4898 198 -42.1758 199 -42.7498 200 -42.7207 201 -41.7117 202 -42.1632 203 -42.8155 204 -42.1961 205 -42.1770 206 -42.2034 207 -41.7745 208 -41.9640 209 -41.6341 210 -42.2041 211 -42.2373 212 -42.2079 213 -42.6804 214 -42.3998 215 -41.4465 216 -42.7022 217 -42.1543 218 -40.8733 219 -41.7560 220 -42.2227 221 -42.0901 222 -42.2966 223 -42.4898 224 -42.7207 225 -42.1961 226 -41.9640 227 -42.2041 228 -42.2079 229 -39.3798 230 -38.6513 231 -38.8569 232 -38.7386 233 -38.7603 234 -39.3798 235 -39.0902 236 -38.6513 237 -38.8103 238 -38.8569 239 -38.7386 240 -38.7603 241 -38.7893 242 -39.0902 243 -38.8103 244 -38.7893 245 -96.6244 246 -96.4656 247 -97.1062 248 -96.7867 249 -96.6921 250 -96.6244 251 -97.3960 252 -96.4656 253 -97.1499 254 -97.1062 255 -96.7867 256 -96.6921 257 -96.1337 258 -97.3960 259 -97.1499 260 -96.1337 E-fermi : -3.4232 XC(G=0): -4.1976 alpha+bet : -3.4415 Fermi energy: -3.4231551996 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0811 2.00000 2 -32.0811 2.00000 3 -31.8081 2.00000 4 -31.8081 2.00000 5 -31.5856 2.00000 6 -31.5856 2.00000 7 -31.5451 2.00000 8 -31.5451 2.00000 9 -31.5206 2.00000 10 -31.5206 2.00000 11 -31.4899 2.00000 12 -31.4899 2.00000 13 -31.4628 2.00000 14 -31.4628 2.00000 15 -31.3728 2.00000 16 -31.3728 2.00000 17 -27.3406 2.00000 18 -27.3406 2.00000 19 -27.3038 2.00000 20 -27.3038 2.00000 21 -27.2673 2.00000 22 -27.2673 2.00000 23 -27.1458 2.00000 24 -27.1458 2.00000 25 -27.0453 2.00000 26 -27.0452 2.00000 27 -26.9715 2.00000 28 -26.9715 2.00000 29 -26.4647 2.00000 30 -26.4647 2.00000 31 -26.4575 2.00000 32 -26.4575 2.00000 33 -23.9825 2.00000 34 -23.9825 2.00000 35 -23.7922 2.00000 36 -23.7922 2.00000 37 -23.7438 2.00000 38 -23.7437 2.00000 39 -23.6598 2.00000 40 -23.6588 2.00000 41 -23.5834 2.00000 42 -23.5825 2.00000 43 -23.5777 2.00000 44 -23.5770 2.00000 45 -23.5097 2.00000 46 -23.5079 2.00000 47 -23.4648 2.00000 48 -23.4639 2.00000 49 -23.4318 2.00000 50 -23.4309 2.00000 51 -23.4139 2.00000 52 -23.4112 2.00000 53 -23.4071 2.00000 54 -23.4060 2.00000 55 -23.3970 2.00000 56 -23.3948 2.00000 57 -23.3373 2.00000 58 -23.3361 2.00000 59 -23.3184 2.00000 60 -23.3166 2.00000 61 -23.2801 2.00000 62 -23.2800 2.00000 63 -23.2784 2.00000 64 -23.2782 2.00000 65 -23.2214 2.00000 66 -23.2209 2.00000 67 -23.2056 2.00000 68 -23.2050 2.00000 69 -23.1427 2.00000 70 -23.1420 2.00000 71 -23.1141 2.00000 72 -23.1127 2.00000 73 -23.0923 2.00000 74 -23.0906 2.00000 75 -23.0873 2.00000 76 -23.0850 2.00000 77 -23.0778 2.00000 78 -23.0772 2.00000 79 -23.0687 2.00000 80 -23.0669 2.00000 81 -23.0584 2.00000 82 -23.0580 2.00000 83 -23.0353 2.00000 84 -23.0348 2.00000 85 -23.0165 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0.002397 -0.015798 -0.003521 1.63193 11.60841 11.60905 -0.025907 -0.030707 0.009896 1.31950 11.69540 13.14148 0.003089 0.008151 -0.032628 7.01051 7.18086 11.23893 0.008417 0.002399 0.001559 0.79210 18.23546 14.11464 -0.024660 -0.021737 -0.007537 7.03395 0.43355 20.44803 0.048395 0.008514 -0.006138 7.72857 8.47544 11.81688 -0.001017 -0.008027 -0.003941 0.00630 16.94060 13.64252 -0.002766 -0.007161 0.001319 7.50952 1.93286 20.89259 0.025876 -0.015645 -0.011608 2.67837 7.81358 16.53303 0.000054 -0.003382 -0.006050 5.10808 17.60323 8.84811 -0.011537 -0.020352 -0.001681 2.50644 5.49708 19.72033 -0.021186 0.038823 0.040793 1.42392 8.07298 17.41451 0.025230 0.019063 -0.001836 6.53006 17.26420 8.32432 0.039082 0.018609 -0.013584 1.33889 5.32439 20.70567 0.063710 0.045591 -0.023716 8.73188 0.36562 10.56381 -0.036980 0.018905 0.013900 7.50493 10.72412 13.39481 -0.000762 -0.004867 0.015905 -0.85376 15.00105 11.24409 -0.000004 0.028677 -0.011301 7.15949 0.22324 10.71993 0.002397 -0.015798 -0.003521 5.97572 10.88393 13.55755 0.005891 0.003598 -0.001665 0.03267 14.11476 12.24584 0.017697 0.035697 0.027412 1.07184 8.52722 11.76938 0.001297 0.002743 0.010509 6.68977 17.10587 13.82959 0.009817 0.013247 -0.035098 0.47963 1.11193 21.15646 0.018972 0.002153 0.034495 1.27510 8.39334 13.30742 -0.002124 -0.002066 0.005710 6.35735 16.98546 12.30192 -0.002506 -0.006458 -0.006088 0.83528 2.53810 20.61515 0.008263 0.006062 0.008176 2.27610 8.23076 9.13512 -0.002167 -0.054710 -0.032781 3.05643 7.16242 8.27428 -0.028719 0.015434 -0.000727 0.57737 24.34136 11.60905 -0.025907 -0.030707 0.009896 5.77620 14.30540 13.67884 -0.000831 -0.044389 -0.008230 0.26494 24.42836 13.14148 0.003089 0.008151 -0.032628 6.24023 12.80917 13.84973 0.010414 -0.033155 -0.007966 5.02088 19.18367 18.42068 -0.004674 0.006586 0.000036 -0.02497 21.52075 19.59924 0.021347 0.026874 0.003619 4.75381 20.75600 18.49370 -0.012112 -0.011729 -0.015674 0.16890 19.92022 19.96295 -0.002677 -0.007000 0.019660 5.95595 19.91381 11.23893 0.008417 0.002399 0.001559 1.84666 5.50250 14.11464 -0.024660 -0.021737 -0.007537 5.97939 13.16651 20.44803 0.048395 0.008514 -0.006138 0.57545 14.94951 17.73723 -0.012755 -0.006069 -0.011894 6.67401 21.20839 11.81688 -0.001017 -0.008027 -0.003941 1.06086 4.20765 13.64252 -0.002766 -0.007161 0.001319 6.45496 14.66582 20.89259 0.025876 -0.015645 -0.011608 -0.22876 14.35116 16.49478 0.001652 -0.014938 0.029505 1.62381 20.54653 16.53303 0.000054 -0.003382 -0.006050 6.16264 4.87028 8.84811 -0.011537 -0.020352 -0.001681 1.45188 18.23004 19.72033 -0.021186 0.038823 0.040793 4.81764 10.40693 18.27648 -0.019194 0.020402 0.011372 0.36936 20.80594 17.41451 0.025230 0.019063 -0.001836 7.58462 4.53125 8.32432 0.039082 0.018609 -0.013584 0.28434 18.05735 20.70567 0.063710 0.045591 -0.023716 6.27403 9.87861 18.44386 -0.029264 0.012250 -0.018335 6.45037 23.45707 13.39481 -0.000762 -0.004867 0.015905 0.20080 2.26809 11.24409 -0.000004 0.028677 -0.011301 -0.51837 11.62179 15.46890 0.056282 0.009436 -0.042329 4.92116 23.61689 13.55755 0.005891 0.003598 -0.001665 1.08723 1.38181 12.24584 0.017697 0.035697 0.027412 0.59375 12.66682 15.07057 0.017026 0.007771 -0.019996 0.01728 21.26018 11.76938 0.001297 0.002743 0.010509 7.74432 4.37291 13.82959 0.009817 0.013247 -0.035098 -0.57493 13.84488 21.15646 0.018972 0.002153 0.034495 6.56548 14.60082 16.73563 -0.004055 -0.000146 -0.006501 0.22054 21.12629 13.30742 -0.002124 -0.002066 0.005710 7.41191 4.25251 12.30192 -0.002506 -0.006458 -0.006088 -0.21928 15.27105 20.61515 0.008263 0.006062 0.008176 6.17419 13.08579 16.95624 -0.016209 -0.023708 -0.022001 1.22154 20.96371 9.13512 -0.002167 -0.054710 -0.032781 5.03772 17.52928 16.87655 0.009553 -0.007325 -0.010337 2.00187 19.89537 8.27428 -0.028719 0.015434 -0.000727 3.59449 18.06808 17.20848 -0.013040 -0.010466 -0.001470 6.83076 1.57245 13.67884 -0.000831 -0.044389 -0.008230 7.29479 0.07622 13.84973 0.010414 -0.033155 -0.007966 6.07544 6.45072 18.42068 -0.004674 0.006586 0.000036 1.02959 8.78780 19.59924 0.021347 0.026874 0.003619 5.80836 8.02304 18.49370 -0.012112 -0.011729 -0.015674 1.22346 7.18727 19.96295 -0.002677 -0.007000 0.019660 1.63001 2.21656 17.73723 -0.012755 -0.006069 -0.011894 0.82580 1.61821 16.49478 0.001652 -0.014938 0.029505 3.76308 23.13989 18.27648 -0.019194 0.020402 0.011372 5.21948 22.61157 18.44386 -0.029264 0.012250 -0.018335 -1.57292 24.35475 15.46890 0.056282 0.009436 -0.042329 -0.46081 25.39977 15.07057 0.017026 0.007771 -0.019996 7.62004 1.86786 16.73563 -0.004055 -0.000146 -0.006501 7.22875 0.35283 16.95624 -0.016209 -0.023708 -0.022001 6.09228 4.79633 16.87655 0.009553 -0.007325 -0.010337 4.64904 5.33513 17.20848 -0.013040 -0.010466 -0.001470 -0.63747 7.90265 9.16179 -0.010104 -0.002741 0.009836 4.77490 9.91091 10.31471 -0.003508 -0.011440 0.000004 5.83051 6.67306 14.08432 0.000215 -0.001800 -0.004477 1.93340 18.93961 11.28551 -0.002552 0.014150 -0.010091 5.72964 2.58149 18.85937 -0.009649 -0.006945 0.004169 -1.69203 20.63561 9.16179 -0.010104 -0.002741 0.009836 -0.79387 17.44468 16.68087 -0.013306 -0.001407 -0.001817 3.72034 22.64387 10.31471 -0.003508 -0.011440 0.000004 2.79848 15.67785 15.34168 -0.009922 -0.006290 -0.004396 4.77595 19.40601 14.08432 0.000215 -0.001800 -0.004477 2.98796 6.20665 11.28551 -0.002552 0.014150 -0.010091 4.67508 15.31444 18.85937 -0.009649 -0.006945 0.004169 1.78743 12.71084 19.00097 -0.010903 0.003238 -0.014707 0.26069 4.71172 16.68087 -0.013306 -0.001407 -0.001817 3.85303 2.94490 15.34168 -0.009922 -0.006290 -0.004396 2.84199 -0.02211 19.00097 -0.010903 0.003238 -0.014707 1.63906 9.80544 10.32735 -0.008963 -0.008086 0.003487 7.76147 10.38152 11.20613 -0.020024 -0.008094 0.011373 3.12303 5.99717 15.62046 -0.008902 0.003931 0.000228 4.70677 19.64655 9.63406 -0.005700 0.000645 -0.000413 2.80484 3.58919 18.37738 0.003365 -0.000531 -0.006719 0.58450 22.53840 10.32735 -0.008963 -0.008086 0.003487 5.97473 16.22109 15.52284 -0.005459 -0.009332 -0.013799 6.70691 23.11448 11.20613 -0.020024 -0.008094 0.011373 -0.15340 14.93905 14.48111 -0.005814 -0.001891 -0.007316 2.06847 18.73013 15.62046 -0.008902 0.003931 0.000228 5.76133 6.91359 9.63406 -0.005700 0.000645 -0.000413 1.75028 16.32215 18.37738 0.003365 -0.000531 -0.006719 4.51038 11.97890 19.94580 0.009394 0.006536 0.007852 7.02928 3.48814 15.52284 -0.005459 -0.009332 -0.013799 0.90116 2.20609 14.48111 -0.005814 -0.001891 -0.007316 3.45582 24.71185 19.94580 0.009394 0.006536 0.007852 ----------------------------------------------------------------------------------- total drift: 0.305070 0.080034 0.277343 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5440233710 eV energy without entropy= -1371.5440233710 energy(sigma->0) = -1371.54402337 d Force = 0.7585036E-03[-0.210E-03, 0.173E-02] d Energy = 0.8177643E-03-0.593E-04 d Force = 0.7854824E+01[ 0.786E+01, 0.785E+01] d Ewald = 0.7854828E+01-0.364E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2391019E-02 (-0.1086260E+00) number of electron 1119.9999957 magnetization augmentation part 70.0694718 magnetization free energy = -0.135062708420E+04 energy without entropy= -0.135062708420E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2265728E-02 (-0.2500164E-02) number of electron 1119.9999957 magnetization augmentation part 70.0708076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9455 0.9455 free energy = -0.135062934993E+04 energy without entropy= -0.135062934993E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.8540005E-04 (-0.5276369E-04) number of electron 1119.9999957 magnetization augmentation part 70.0708076 magnetization free energy = -0.135062926453E+04 energy without entropy= -0.135062926453E+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 -43.4606 2 -42.7970 3 -43.4606 4 -42.8349 5 -42.9695 6 -42.9526 7 -42.7673 8 -42.7970 9 -42.6126 10 -42.8349 11 -42.9695 12 -43.0079 13 -42.9526 14 -42.7673 15 -42.6126 16 -43.0079 17 -98.1104 18 -98.8997 19 -98.8052 20 -98.1078 21 -98.1104 22 -98.6692 23 -98.8812 24 -98.8997 25 -98.8052 26 -98.1078 27 -98.9267 28 -98.6692 29 -98.8812 30 -98.5859 31 -98.9267 32 -98.5859 33 -77.7004 34 -77.9317 35 -77.9358 36 -77.2708 37 -78.8800 38 -77.7004 39 -78.2196 40 -78.5351 41 -78.3785 42 -78.5281 43 -77.6288 44 -78.4212 45 -78.4737 46 -77.4346 47 -78.5609 48 -78.0956 49 -77.9386 50 -77.9317 51 -78.3938 52 -78.4691 53 -77.9358 54 -78.3485 55 -78.6413 56 -78.4388 57 -78.3919 58 -77.7890 59 -77.2708 60 -77.9963 61 -78.2106 62 -78.7144 63 -78.6839 64 -78.9146 65 -78.6017 66 -78.6388 67 -78.5025 68 -77.9381 69 -78.8800 70 -78.8730 71 -79.3454 72 -78.6582 73 -78.7490 74 -78.8551 75 -78.1597 76 -78.2196 77 -78.5351 78 -78.1782 79 -78.3785 80 -78.5281 81 -77.6288 82 -78.5129 83 -78.4212 84 -78.4737 85 -77.4346 86 -78.4540 87 -78.5609 88 -78.0956 89 -77.9386 90 -78.5735 91 -78.3938 92 -78.4691 93 -78.1945 94 -78.3485 95 -78.6413 96 -78.3080 97 -78.4388 98 -78.3919 99 -77.7890 100 -78.4090 101 -77.9963 102 -78.2106 103 -77.9297 104 -78.7144 105 -78.8975 106 -78.4513 107 -78.5749 108 -78.6839 109 -78.9146 110 -78.6017 111 -78.6958 112 -78.6388 113 -78.5025 114 -77.9381 115 -78.8787 116 -78.8730 117 -79.3454 118 -79.1147 119 -78.6582 120 -78.7490 121 -78.8551 122 -78.6663 123 -78.1597 124 -78.6435 125 -78.1782 126 -78.5129 127 -78.4540 128 -78.5735 129 -78.1945 130 -78.3080 131 -78.4090 132 -77.9297 133 -78.8975 134 -78.4513 135 -78.5749 136 -78.6958 137 -78.8787 138 -79.1147 139 -78.6663 140 -78.6435 141 -42.6277 142 -42.1954 143 -41.9463 144 -42.3875 145 -41.9513 146 -42.1716 147 -41.3814 148 -41.7150 149 -42.3738 150 -42.3705 151 -41.9346 152 -41.9691 153 -41.6536 154 -42.3996 155 -41.8564 156 -41.1343 157 -42.6277 158 -42.1973 159 -42.5798 160 -42.1954 161 -42.1750 162 -42.7477 163 -41.7127 164 -42.1669 165 -42.8093 166 -42.1791 167 -42.1984 168 -41.7769 169 -41.6331 170 -42.2353 171 -41.9463 172 -42.6857 173 -42.3875 174 -42.3925 175 -41.4497 176 -42.7016 177 -42.1532 178 -40.8781 179 -41.9513 180 -42.1716 181 -41.3814 182 -41.7612 183 -41.7150 184 -42.3738 185 -42.3705 186 -42.2317 187 -41.9346 188 -41.9691 189 -41.6536 190 -42.0867 191 -42.3996 192 -41.8564 193 -41.1343 194 -42.3007 195 -42.1973 196 -42.5798 197 -42.4939 198 -42.1750 199 -42.7477 200 -42.7150 201 -41.7127 202 -42.1669 203 -42.8093 204 -42.1975 205 -42.1791 206 -42.1984 207 -41.7769 208 -41.9631 209 -41.6331 210 -42.2054 211 -42.2353 212 -42.2098 213 -42.6857 214 -42.3925 215 -41.4497 216 -42.7016 217 -42.1532 218 -40.8781 219 -41.7612 220 -42.2317 221 -42.0867 222 -42.3007 223 -42.4939 224 -42.7150 225 -42.1975 226 -41.9631 227 -42.2054 228 -42.2098 229 -39.3781 230 -38.6513 231 -38.8576 232 -38.7423 233 -38.7608 234 -39.3781 235 -39.0927 236 -38.6513 237 -38.8108 238 -38.8576 239 -38.7423 240 -38.7608 241 -38.7887 242 -39.0927 243 -38.8108 244 -38.7887 245 -96.6233 246 -96.4653 247 -97.1059 248 -96.7879 249 -96.6922 250 -96.6233 251 -97.3966 252 -96.4653 253 -97.1557 254 -97.1059 255 -96.7879 256 -96.6922 257 -96.1342 258 -97.3966 259 -97.1557 260 -96.1342 E-fermi : -3.4233 XC(G=0): -4.1970 alpha+bet : -3.4415 Fermi energy: -3.4232797024 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0795 2.00000 2 -32.0795 2.00000 3 -31.8105 2.00000 4 -31.8105 2.00000 5 -31.5862 2.00000 6 -31.5862 2.00000 7 -31.5456 2.00000 8 -31.5456 2.00000 9 -31.5200 2.00000 10 -31.5200 2.00000 11 -31.4903 2.00000 12 -31.4903 2.00000 13 -31.4664 2.00000 14 -31.4664 2.00000 15 -31.3728 2.00000 16 -31.3728 2.00000 17 -27.3400 2.00000 18 -27.3400 2.00000 19 -27.3073 2.00000 20 -27.3073 2.00000 21 -27.2673 2.00000 22 -27.2672 2.00000 23 -27.1449 2.00000 24 -27.1449 2.00000 25 -27.0448 2.00000 26 -27.0448 2.00000 27 -26.9716 2.00000 28 -26.9715 2.00000 29 -26.4655 2.00000 30 -26.4655 2.00000 31 -26.4538 2.00000 32 -26.4538 2.00000 33 -23.9804 2.00000 34 -23.9804 2.00000 35 -23.7925 2.00000 36 -23.7925 2.00000 37 -23.7431 2.00000 38 -23.7431 2.00000 39 -23.6600 2.00000 40 -23.6590 2.00000 41 -23.5814 2.00000 42 -23.5807 2.00000 43 -23.5787 2.00000 44 -23.5781 2.00000 45 -23.5106 2.00000 46 -23.5089 2.00000 47 -23.4656 2.00000 48 -23.4648 2.00000 49 -23.4323 2.00000 50 -23.4312 2.00000 51 -23.4151 2.00000 52 -23.4115 2.00000 53 -23.4073 2.00000 54 -23.4071 2.00000 55 -23.3974 2.00000 56 -23.3954 2.00000 57 -23.3374 2.00000 58 -23.3362 2.00000 59 -23.3190 2.00000 60 -23.3173 2.00000 61 -23.2854 2.00000 62 -23.2854 2.00000 63 -23.2817 2.00000 64 -23.2816 2.00000 65 -23.2220 2.00000 66 -23.2216 2.00000 67 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17.26442 8.32478 0.047806 0.018587 -0.017558 1.34066 5.32321 20.70610 0.064337 0.051102 -0.025707 8.73135 0.36744 10.56567 -0.017106 0.007460 0.019671 7.50392 10.72255 13.39463 0.001315 -0.003853 0.010960 -0.85335 15.00315 11.24506 -0.002805 0.026351 -0.009329 7.15870 0.22302 10.71731 0.003342 -0.018791 -0.000088 5.97492 10.88423 13.55941 0.009682 0.004547 -0.004169 0.03300 14.12013 12.24984 0.014143 0.033856 0.035710 1.07145 8.52709 11.76938 0.002017 0.005858 0.007639 6.69020 17.10525 13.82948 0.009436 0.011882 -0.029553 0.48209 1.11255 21.15659 0.023835 0.011788 0.023620 1.27484 8.39298 13.30740 -0.000409 0.000493 0.009271 6.35712 16.98491 12.30194 0.007368 0.004154 0.005165 0.83726 2.53884 20.61375 0.005557 0.013321 0.015146 2.27511 8.23022 9.13466 -0.004628 -0.055939 -0.033766 3.05359 7.16264 8.27147 -0.034118 0.014430 0.002383 0.57637 24.34160 11.61087 -0.023910 -0.030671 0.006652 5.77731 14.30512 13.67998 0.001843 -0.029344 0.000390 0.26533 24.42988 13.14311 -0.002457 0.001472 -0.022373 6.24274 12.80848 13.84669 0.000844 -0.021589 -0.014500 5.02080 19.18363 18.42170 -0.010245 0.005365 -0.004408 -0.02551 21.52006 19.59981 0.018495 0.021825 0.004743 4.75298 20.75643 18.49316 -0.009877 -0.018227 -0.015115 0.16854 19.91990 19.96338 0.002454 -0.014998 0.021932 5.95608 19.91296 11.23820 0.014772 0.005647 0.010120 1.84665 5.50170 14.11492 -0.022871 -0.019913 -0.005416 5.97950 13.16928 20.44824 0.050366 0.001651 -0.005921 0.57549 14.94891 17.73674 -0.007608 -0.002299 -0.011898 6.67374 21.20776 11.81677 -0.000766 -0.013352 -0.002694 1.06061 4.20694 13.64216 -0.001509 0.003794 -0.000240 6.45699 14.66716 20.89377 0.028218 -0.016220 -0.014898 -0.22890 14.35042 16.49475 0.000529 -0.013544 0.017560 1.62399 20.54679 16.53320 -0.001292 0.000894 -0.004029 6.16265 4.86974 8.84866 -0.021893 -0.011876 0.001740 1.45299 18.23055 19.72025 -0.022867 0.041505 0.044015 4.81737 10.40748 18.27588 -0.010643 0.012841 0.007471 0.37055 20.80572 17.41577 0.018369 0.017900 0.000840 7.58383 4.53146 8.32478 0.047806 0.018587 -0.017558 0.28611 18.05616 20.70610 0.064337 0.051102 -0.025707 6.27361 9.87885 18.44451 -0.020295 0.014923 -0.013442 6.44936 23.45551 13.39463 0.001315 -0.003853 0.010960 0.20121 2.27020 11.24506 -0.002805 0.026351 -0.009329 -0.51923 11.61922 15.46701 0.052353 0.011858 -0.041172 4.92036 23.61719 13.55941 0.009682 0.004547 -0.004169 1.08756 1.38718 12.24984 0.014143 0.033856 0.035710 0.59150 12.66641 15.06946 0.012157 -0.012004 -0.019130 0.01689 21.26005 11.76938 0.002017 0.005858 0.007639 7.74476 4.37230 13.82948 0.009436 0.011882 -0.029553 -0.57246 13.84550 21.15659 0.023835 0.011788 0.023620 6.56494 14.60104 16.73616 -0.002855 0.005402 -0.008601 0.22028 21.12593 13.30740 -0.000409 0.000493 0.009271 7.41167 4.25195 12.30194 0.007368 0.004154 0.005165 -0.21730 15.27179 20.61375 0.005557 0.013321 0.015146 6.17451 13.08635 16.95593 -0.016903 -0.029631 -0.019869 1.22055 20.96318 9.13466 -0.004628 -0.055939 -0.033766 5.03757 17.52885 16.87696 0.012870 -0.009103 -0.012121 1.99903 19.89560 8.27147 -0.034118 0.014430 0.002383 3.59458 18.06665 17.20961 -0.019133 -0.008258 -0.002405 6.83187 1.57216 13.67998 0.001843 -0.029344 0.000390 7.29730 0.07552 13.84669 0.000844 -0.021589 -0.014500 6.07535 6.45067 18.42170 -0.010245 0.005365 -0.004408 1.02905 8.78710 19.59981 0.018495 0.021825 0.004743 5.80754 8.02348 18.49316 -0.009877 -0.018227 -0.015115 1.22310 7.18695 19.96338 0.002454 -0.014998 0.021932 1.63004 2.21596 17.73674 -0.007608 -0.002299 -0.011898 0.82566 1.61747 16.49475 0.000529 -0.013544 0.017560 3.76281 23.14043 18.27588 -0.010643 0.012841 0.007471 5.21905 22.61180 18.44451 -0.020295 0.014923 -0.013442 -1.57379 24.35217 15.46701 0.052353 0.011858 -0.041172 -0.46306 25.39937 15.06946 0.012157 -0.012004 -0.019130 7.61950 1.86808 16.73616 -0.002855 0.005402 -0.008601 7.22907 0.35340 16.95593 -0.016903 -0.029631 -0.019869 6.09213 4.79589 16.87696 0.012870 -0.009103 -0.012121 4.64913 5.33370 17.20961 -0.019133 -0.008258 -0.002405 -0.63950 7.90336 9.16229 -0.007520 -0.005172 0.010062 4.77437 9.91068 10.31526 -0.003964 -0.010050 0.000634 5.83046 6.67303 14.08452 0.001861 -0.003148 -0.004304 1.93346 18.93999 11.28512 -0.002566 0.013543 -0.011818 5.72997 2.58059 18.86052 -0.008634 -0.006424 0.003472 -1.69406 20.63631 9.16229 -0.007520 -0.005172 0.010062 -0.79441 17.44447 16.67999 -0.012971 -0.001455 -0.002469 3.71981 22.64364 10.31526 -0.003964 -0.010050 0.000634 2.79806 15.67745 15.34083 -0.006529 -0.005858 -0.003757 4.77590 19.40599 14.08452 0.001861 -0.003148 -0.004304 2.98801 6.20703 11.28512 -0.002566 0.013543 -0.011818 4.67541 15.31354 18.86052 -0.008634 -0.006424 0.003472 1.78788 12.71003 19.00007 -0.012519 0.002119 -0.011434 0.26015 4.71152 16.67999 -0.012971 -0.001455 -0.002469 3.85262 2.94450 15.34083 -0.006529 -0.005858 -0.003757 2.84244 -0.02293 19.00007 -0.012519 0.002119 -0.011434 1.63858 9.80491 10.32765 -0.008218 -0.008122 0.003772 7.76070 10.38103 11.20694 -0.019487 -0.009611 0.011405 3.12309 5.99712 15.62021 -0.009588 0.003575 0.000319 4.70703 19.64729 9.63356 -0.006374 -0.000666 0.000555 2.80559 3.58915 18.37644 0.000256 -0.001929 -0.006844 0.58402 22.53786 10.32765 -0.008218 -0.008122 0.003772 5.97419 16.22023 15.52305 -0.004636 -0.008027 -0.015121 6.70615 23.11398 11.20694 -0.019487 -0.009611 0.011405 -0.15366 14.93728 14.48060 -0.005467 -0.000299 -0.007252 2.06853 18.73007 15.62021 -0.009588 0.003575 0.000319 5.76159 6.91434 9.63356 -0.006374 -0.000666 0.000555 1.75103 16.32210 18.37644 0.000256 -0.001929 -0.006844 4.51099 11.98077 19.94417 0.009881 0.006637 0.009352 7.02875 3.48728 15.52305 -0.004636 -0.008027 -0.015121 0.90089 2.20432 14.48060 -0.005467 -0.000299 -0.007252 3.45643 24.71372 19.94417 0.009881 0.006637 0.009352 ----------------------------------------------------------------------------------- total drift: 0.301111 0.112523 0.246415 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5477962095 eV energy without entropy= -1371.5477962095 energy(sigma->0) = -1371.54779621 d Force = 0.3538853E-02[ 0.300E-02, 0.407E-02] d Energy = 0.3772838E-02-0.234E-03 d Force = 0.4268776E+01[ 0.428E+01, 0.425E+01] d Ewald = 0.4268777E+01-0.149E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003773 1 .order -0.003539 -0.004075 -0.003003 (g-gl).g = 0.239E-01 g.g = 0.204E-01 gl.gl = 0.180E-01 g(Force) = 0.204E-01 g(Stress)= 0.000E+00 ortho =-0.874E-03 gamma = 1.32726 trial = 0.21222 opt step = 0.80707 (harmonic = 0.80707) maximal distance =0.02042037 next E = -1371.551771 (d E = -0.00775) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1038048E-01 (-0.8565444E+00) number of electron 1119.9999972 magnetization augmentation part 70.0679328 magnetization free energy = -0.135061896945E+04 energy without entropy= -0.135061896945E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1832998E-01 (-0.2003951E-01) number of electron 1119.9999972 magnetization augmentation part 70.0721471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9270 0.9270 free energy = -0.135063729943E+04 energy without entropy= -0.135063729943E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.7762892E-03 (-0.4038428E-03) number of electron 1119.9999972 magnetization augmentation part 70.0693715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 1.0583 1.8116 free energy = -0.135063652314E+04 energy without entropy= -0.135063652314E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1885694E-03 (-0.2772032E-03) number of electron 1119.9999972 magnetization augmentation part 70.0672062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 2.1459 0.9449 0.9449 free energy = -0.135063633457E+04 energy without entropy= -0.135063633457E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2532909E-04 (-0.5202477E-04) number of electron 1119.9999972 magnetization augmentation part 70.0672062 magnetization free energy = -0.135063635990E+04 energy without entropy= -0.135063635990E+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 -43.4693 2 -42.8036 3 -43.4693 4 -42.8332 5 -42.9724 6 -42.9562 7 -42.7572 8 -42.8036 9 -42.6113 10 -42.8332 11 -42.9724 12 -43.0018 13 -42.9562 14 -42.7572 15 -42.6113 16 -43.0018 17 -98.1173 18 -98.8975 19 -98.8133 20 -98.1102 21 -98.1173 22 -98.6734 23 -98.8892 24 -98.8975 25 -98.8133 26 -98.1102 27 -98.9267 28 -98.6734 29 -98.8892 30 -98.5745 31 -98.9267 32 -98.5745 33 -77.7197 34 -77.9261 35 -77.9295 36 -77.2790 37 -78.8789 38 -77.7197 39 -78.2149 40 -78.5572 41 -78.3900 42 -78.5360 43 -77.6142 44 -78.4126 45 -78.4753 46 -77.4322 47 -78.5486 48 -78.1040 49 -77.9597 50 -77.9261 51 -78.3977 52 -78.4599 53 -77.9295 54 -78.3428 55 -78.6566 56 -78.4440 57 -78.4032 58 -77.7882 59 -77.2790 60 -78.0112 61 -78.2177 62 -78.7050 63 -78.6859 64 -78.9264 65 -78.5884 66 -78.6353 67 -78.5180 68 -77.9256 69 -78.8789 70 -78.8740 71 -79.3403 72 -78.6638 73 -78.7551 74 -78.8421 75 -78.1605 76 -78.2149 77 -78.5572 78 -78.1789 79 -78.3900 80 -78.5360 81 -77.6142 82 -78.5107 83 -78.4126 84 -78.4753 85 -77.4322 86 -78.4584 87 -78.5486 88 -78.1040 89 -77.9597 90 -78.5647 91 -78.3977 92 -78.4599 93 -78.1748 94 -78.3428 95 -78.6566 96 -78.3009 97 -78.4440 98 -78.4032 99 -77.7882 100 -78.4078 101 -78.0112 102 -78.2177 103 -77.9189 104 -78.7050 105 -78.8894 106 -78.4514 107 -78.5806 108 -78.6859 109 -78.9264 110 -78.5884 111 -78.7060 112 -78.6353 113 -78.5180 114 -77.9256 115 -78.8769 116 -78.8740 117 -79.3403 118 -79.1174 119 -78.6638 120 -78.7551 121 -78.8421 122 -78.6643 123 -78.1605 124 -78.6403 125 -78.1789 126 -78.5107 127 -78.4584 128 -78.5647 129 -78.1748 130 -78.3009 131 -78.4078 132 -77.9189 133 -78.8894 134 -78.4514 135 -78.5806 136 -78.7060 137 -78.8769 138 -79.1174 139 -78.6643 140 -78.6403 141 -42.6422 142 -42.1942 143 -41.9483 144 -42.3874 145 -41.9445 146 -42.1790 147 -41.3833 148 -41.7126 149 -42.3811 150 -42.3480 151 -41.9289 152 -41.9938 153 -41.6437 154 -42.4025 155 -41.8759 156 -41.1174 157 -42.6422 158 -42.1982 159 -42.5755 160 -42.1942 161 -42.1753 162 -42.7304 163 -41.7168 164 -42.1772 165 -42.7928 166 -42.1877 167 -42.1917 168 -41.7718 169 -41.6337 170 -42.2365 171 -41.9483 172 -42.6907 173 -42.3874 174 -42.3711 175 -41.4559 176 -42.7043 177 -42.1451 178 -40.8893 179 -41.9445 180 -42.1790 181 -41.3833 182 -41.7742 183 -41.7126 184 -42.3811 185 -42.3480 186 -42.2538 187 -41.9289 188 -41.9938 189 -41.6437 190 -42.0778 191 -42.4025 192 -41.8759 193 -41.1174 194 -42.3051 195 -42.1982 196 -42.5755 197 -42.5024 198 -42.1753 199 -42.7304 200 -42.7048 201 -41.7168 202 -42.1772 203 -42.7928 204 -42.1978 205 -42.1877 206 -42.1917 207 -41.7718 208 -41.9616 209 -41.6337 210 -42.2064 211 -42.2365 212 -42.2136 213 -42.6907 214 -42.3711 215 -41.4559 216 -42.7043 217 -42.1451 218 -40.8893 219 -41.7742 220 -42.2538 221 -42.0778 222 -42.3051 223 -42.5024 224 -42.7048 225 -42.1978 226 -41.9616 227 -42.2064 228 -42.2136 229 -39.3773 230 -38.6527 231 -38.8595 232 -38.7592 233 -38.7561 234 -39.3773 235 -39.0976 236 -38.6527 237 -38.8062 238 -38.8595 239 -38.7592 240 -38.7561 241 -38.7836 242 -39.0976 243 -38.8062 244 -38.7836 245 -96.6230 246 -96.4673 247 -97.1035 248 -96.7963 249 -96.6873 250 -96.6230 251 -97.3956 252 -96.4673 253 -97.1693 254 -97.1035 255 -96.7963 256 -96.6873 257 -96.1329 258 -97.3956 259 -97.1693 260 -96.1329 E-fermi : -3.4249 XC(G=0): -4.1966 alpha+bet : -3.4415 Fermi energy: -3.4249338535 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0788 2.00000 2 -32.0788 2.00000 3 -31.8153 2.00000 4 -31.8153 2.00000 5 -31.5881 2.00000 6 -31.5881 2.00000 7 -31.5412 2.00000 8 -31.5412 2.00000 9 -31.5152 2.00000 10 -31.5152 2.00000 11 -31.4856 2.00000 12 -31.4856 2.00000 13 -31.4828 2.00000 14 -31.4828 2.00000 15 -31.3743 2.00000 16 -31.3743 2.00000 17 -27.3366 2.00000 18 -27.3366 2.00000 19 -27.3188 2.00000 20 -27.3188 2.00000 21 -27.2651 2.00000 22 -27.2651 2.00000 23 -27.1490 2.00000 24 -27.1490 2.00000 25 -27.0419 2.00000 26 -27.0419 2.00000 27 -26.9685 2.00000 28 -26.9685 2.00000 29 -26.4627 2.00000 30 -26.4627 2.00000 31 -26.4484 2.00000 32 -26.4484 2.00000 33 -23.9737 2.00000 34 -23.9737 2.00000 35 -23.7924 2.00000 36 -23.7924 2.00000 37 -23.7402 2.00000 38 -23.7401 2.00000 39 -23.6574 2.00000 40 -23.6565 2.00000 41 -23.5855 2.00000 42 -23.5846 2.00000 43 -23.5697 2.00000 44 -23.5688 2.00000 45 -23.5149 2.00000 46 -23.5133 2.00000 47 -23.4710 2.00000 48 -23.4704 2.00000 49 -23.4314 2.00000 50 -23.4300 2.00000 51 -23.4158 2.00000 52 -23.4110 2.00000 53 -23.4067 2.00000 54 -23.4055 2.00000 55 -23.3958 2.00000 56 -23.3942 2.00000 57 -23.3350 2.00000 58 -23.3332 2.00000 59 -23.3239 2.00000 60 -23.3218 2.00000 61 -23.2994 2.00000 62 -23.2994 2.00000 63 -23.2966 2.00000 64 -23.2966 2.00000 65 -23.2240 2.00000 66 -23.2235 2.00000 67 -23.2061 2.00000 68 -23.2058 2.00000 69 -23.1336 2.00000 70 -23.1327 2.00000 71 -23.1221 2.00000 72 -23.1196 2.00000 73 -23.1110 2.00000 74 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0.036703 -0.022190 0.037153 7.50107 10.71817 13.39415 0.007426 -0.000505 -0.002726 -0.85222 15.00905 11.24778 -0.005981 0.017696 -0.002035 7.15648 0.22242 10.70995 0.006374 -0.027130 0.008966 5.97267 10.88508 13.56464 0.020353 0.008429 -0.011669 0.03393 14.13518 12.26105 0.005571 0.030694 0.055889 1.07037 8.52673 11.76939 0.004264 0.016268 -0.001311 6.69141 17.10352 13.82915 0.008292 0.006959 -0.011188 0.48901 1.11429 21.15697 0.038885 0.041195 -0.007265 1.27412 8.39197 13.30736 0.005611 0.008976 0.020007 6.35645 16.98336 12.30199 0.035192 0.034236 0.037881 0.84281 2.54092 20.60982 -0.001837 0.039042 0.034892 2.27232 8.22871 9.13337 -0.012578 -0.055521 -0.036836 3.04563 7.16326 8.26359 -0.049047 0.013573 0.007880 0.57357 24.34227 11.61597 -0.017450 -0.029007 0.000161 5.78043 14.30431 13.68315 0.009359 0.014591 0.025611 0.26642 24.43416 13.14769 -0.018417 -0.017028 0.010394 6.24978 12.80653 13.83819 -0.028941 0.016031 -0.035301 5.02055 19.18351 18.42458 -0.026353 0.003319 -0.016144 -0.02701 21.51811 19.60141 0.009002 0.005914 0.007741 4.75067 20.75765 18.49164 -0.004158 -0.035343 -0.012770 0.16752 19.91899 19.96460 0.018996 -0.038507 0.028909 5.95645 19.91058 11.23615 0.033201 0.014971 0.033777 1.84664 5.49946 14.11571 -0.016644 -0.014171 0.001946 5.97980 13.17703 20.44883 0.057762 -0.014154 -0.005072 0.57558 14.94723 17.73536 0.008616 0.010440 -0.011477 6.67298 21.20599 11.81647 0.000150 -0.027116 0.000247 1.05990 4.20498 13.64113 0.002176 0.034827 -0.004352 6.46265 14.67092 20.89706 0.035518 -0.014621 -0.021953 -0.22927 14.34835 16.49465 -0.002735 -0.008953 -0.017574 1.62449 20.54752 16.53369 -0.004971 0.013619 0.001644 6.16270 4.86824 8.85020 -0.052363 0.014327 0.011700 1.45610 18.23200 19.72004 -0.025550 0.048007 0.050832 4.81663 10.40901 18.27417 0.015731 -0.008592 -0.003859 0.37389 20.80511 17.41930 -0.001581 0.014561 0.009352 7.58162 4.53207 8.32607 0.071468 0.019790 -0.028369 0.29107 18.05285 20.70729 0.065131 0.063713 -0.029794 6.27240 9.87950 18.44633 0.007244 0.022889 0.001721 6.44651 23.45112 13.39415 0.007426 -0.000505 -0.002726 0.20234 2.27610 11.24778 -0.005981 0.017696 -0.002035 -0.52166 11.61199 15.46169 0.039702 0.019702 -0.038284 4.91811 23.61803 13.56464 0.020353 0.008429 -0.011669 1.08849 1.40223 12.26105 0.005571 0.030694 0.055889 0.58518 12.66529 15.06636 -0.001263 -0.067988 -0.017605 0.01581 21.25968 11.76939 0.004264 0.016268 -0.001311 7.74597 4.37056 13.82915 0.008292 0.006959 -0.011188 -0.56555 13.84724 21.15697 0.038885 0.041195 -0.007265 6.56343 14.60165 16.73764 0.000632 0.022331 -0.014715 0.21957 21.12493 13.30736 0.005611 0.008976 0.020007 7.41101 4.25040 12.30199 0.035192 0.034236 0.037881 -0.21175 15.27387 20.60982 -0.001837 0.039042 0.034892 6.17540 13.08794 16.95506 -0.018232 -0.044116 -0.013066 1.21776 20.96167 9.13337 -0.012578 -0.055521 -0.036836 5.03715 17.52763 16.87809 0.022279 -0.013919 -0.017376 1.99108 19.89622 8.26359 -0.049047 0.013573 0.007880 3.59483 18.06263 17.21276 -0.035501 -0.002483 -0.004427 6.83498 1.57136 13.68315 0.009359 0.014591 0.025611 7.30433 0.07358 13.83819 -0.028941 0.016031 -0.035301 6.07511 6.45055 18.42458 -0.026353 0.003319 -0.016144 1.02755 8.78515 19.60141 0.009002 0.005914 0.007741 5.80523 8.02469 18.49164 -0.004158 -0.035343 -0.012770 1.22208 7.18604 19.96460 0.018996 -0.038507 0.028909 1.63014 2.21428 17.73536 0.008616 0.010440 -0.011477 0.82529 1.61539 16.49465 -0.002735 -0.008953 -0.017574 3.76207 23.14196 18.27417 0.015731 -0.008592 -0.003859 5.21785 22.61246 18.44633 0.007244 0.022889 0.001721 -1.57622 24.34494 15.46169 0.039702 0.019702 -0.038284 -0.46938 25.39824 15.06636 -0.001263 -0.067988 -0.017605 7.61799 1.86870 16.73764 0.000632 0.022331 -0.014715 7.22996 0.35499 16.95506 -0.018232 -0.044116 -0.013066 6.09171 4.79468 16.87809 0.022279 -0.013919 -0.017376 4.64939 5.32968 17.21276 -0.035501 -0.002483 -0.004427 -0.64518 7.90533 9.16371 0.001811 -0.002754 0.012200 4.77287 9.91003 10.31678 -0.004346 -0.006594 -0.000564 5.83033 6.67296 14.08510 0.003985 -0.004563 -0.005175 1.93362 18.94105 11.28403 -0.002249 0.015862 -0.016633 5.73089 2.57806 18.86372 -0.010236 -0.003653 0.004710 -1.69974 20.63829 9.16371 0.001811 -0.002754 0.012200 -0.79593 17.44389 16.67755 -0.007951 -0.001237 0.001448 3.71831 22.64298 10.31678 -0.004346 -0.006594 -0.000564 2.79689 15.67633 15.33843 -0.003035 -0.007394 0.002084 4.77577 19.40591 14.08510 0.003985 -0.004563 -0.005175 2.98817 6.20809 11.28403 -0.002249 0.015862 -0.016633 4.67633 15.31101 18.86372 -0.010236 -0.003653 0.004710 1.78914 12.70775 18.99757 -0.014981 0.009302 -0.007817 0.25863 4.71094 16.67755 -0.007951 -0.001237 0.001448 3.85145 2.94337 15.33843 -0.003035 -0.007394 0.002084 2.84370 -0.02521 18.99757 -0.014981 0.009302 -0.007817 1.63723 9.80341 10.32850 -0.006950 -0.009576 0.004623 7.75857 10.37964 11.20921 -0.019033 -0.015356 0.012656 3.12326 5.99697 15.61951 -0.012155 0.003659 -0.001360 4.70775 19.64938 9.63216 -0.008207 -0.004332 0.002140 2.80770 3.58901 18.37380 -0.007328 -0.004761 -0.010117 0.58268 22.53636 10.32850 -0.006950 -0.009576 0.004623 5.97271 16.21783 15.52361 -0.001934 -0.003089 -0.019829 6.70401 23.11260 11.20921 -0.019033 -0.015356 0.012656 -0.15442 14.93233 14.47916 -0.005259 0.004179 -0.008147 2.06870 18.72993 15.61951 -0.012155 0.003659 -0.001360 5.76231 6.91642 9.63216 -0.008207 -0.004332 0.002140 1.75314 16.32197 18.37380 -0.007328 -0.004761 -0.010117 4.51270 11.98600 19.93959 0.010734 0.008741 0.011039 7.02726 3.48487 15.52361 -0.001934 -0.003089 -0.019829 0.90014 2.19937 14.47916 -0.005259 0.004179 -0.008147 3.45814 24.71895 19.93959 0.010734 0.008741 0.011039 ----------------------------------------------------------------------------------- total drift: 0.228781 0.002293 0.184421 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5524002412 eV energy without entropy= -1371.5524002412 energy(sigma->0) = -1371.55240024 d Force = 0.4423189E-02[ 0.429E-03, 0.842E-02] d Energy = 0.4604032E-02-0.181E-03 d Force = 0.1212991E+02[ 0.123E+02, 0.120E+02] d Ewald = 0.1212994E+02-0.260E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3150771E-02 (-0.1785879E+00) number of electron 1119.9999976 magnetization augmentation part 70.0717293 magnetization free energy = -0.135063948534E+04 energy without entropy= -0.135063948534E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4040634E-02 (-0.4422946E-02) number of electron 1119.9999976 magnetization augmentation part 70.0718535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9780 0.9780 free energy = -0.135064352598E+04 energy without entropy= -0.135064352598E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1635338E-03 (-0.9243103E-04) number of electron 1119.9999976 magnetization augmentation part 70.0718810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4174 1.0618 1.7730 free energy = -0.135064336244E+04 energy without entropy= -0.135064336244E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3184730E-05 (-0.5196499E-04) number of electron 1119.9999976 magnetization augmentation part 70.0718810 magnetization free energy = -0.135064335926E+04 energy without entropy= -0.135064335926E+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 -43.4742 2 -42.8076 3 -43.4742 4 -42.8333 5 -42.9709 6 -42.9562 7 -42.7578 8 -42.8076 9 -42.6093 10 -42.8333 11 -42.9709 12 -43.0067 13 -42.9562 14 -42.7578 15 -42.6093 16 -43.0067 17 -98.1146 18 -98.8991 19 -98.8146 20 -98.1085 21 -98.1146 22 -98.6699 23 -98.8911 24 -98.8991 25 -98.8146 26 -98.1085 27 -98.9251 28 -98.6699 29 -98.8911 30 -98.5753 31 -98.9251 32 -98.5753 33 -77.7209 34 -77.9230 35 -77.9321 36 -77.2732 37 -78.8767 38 -77.7209 39 -78.2199 40 -78.5575 41 -78.3894 42 -78.5358 43 -77.6155 44 -78.4197 45 -78.4813 46 -77.4402 47 -78.5472 48 -78.1064 49 -77.9537 50 -77.9230 51 -78.3997 52 -78.4708 53 -77.9321 54 -78.3462 55 -78.6583 56 -78.4453 57 -78.4035 58 -77.7837 59 -77.2732 60 -77.9937 61 -78.2152 62 -78.7030 63 -78.6880 64 -78.9315 65 -78.5864 66 -78.6352 67 -78.5193 68 -77.9311 69 -78.8767 70 -78.8767 71 -79.3384 72 -78.6641 73 -78.7590 74 -78.8387 75 -78.1629 76 -78.2199 77 -78.5575 78 -78.1784 79 -78.3894 80 -78.5358 81 -77.6155 82 -78.5165 83 -78.4197 84 -78.4813 85 -77.4402 86 -78.4572 87 -78.5472 88 -78.1064 89 -77.9537 90 -78.5618 91 -78.3997 92 -78.4708 93 -78.1743 94 -78.3462 95 -78.6583 96 -78.3069 97 -78.4453 98 -78.4035 99 -77.7837 100 -78.4028 101 -77.9937 102 -78.2152 103 -77.9164 104 -78.7030 105 -78.8901 106 -78.4512 107 -78.5822 108 -78.6880 109 -78.9315 110 -78.5864 111 -78.7081 112 -78.6352 113 -78.5193 114 -77.9311 115 -78.8793 116 -78.8767 117 -79.3384 118 -79.1229 119 -78.6641 120 -78.7590 121 -78.8387 122 -78.6637 123 -78.1629 124 -78.6395 125 -78.1784 126 -78.5165 127 -78.4572 128 -78.5618 129 -78.1743 130 -78.3069 131 -78.4028 132 -77.9164 133 -78.8901 134 -78.4512 135 -78.5822 136 -78.7081 137 -78.8793 138 -79.1229 139 -78.6637 140 -78.6395 141 -42.6306 142 -42.1893 143 -41.9410 144 -42.3814 145 -41.9512 146 -42.1836 147 -41.3918 148 -41.7163 149 -42.3972 150 -42.3529 151 -41.9307 152 -41.9979 153 -41.6643 154 -42.4045 155 -41.8660 156 -41.1347 157 -42.6306 158 -42.1962 159 -42.5713 160 -42.1893 161 -42.1826 162 -42.7162 163 -41.7138 164 -42.1879 165 -42.7892 166 -42.1845 167 -42.2028 168 -41.7612 169 -41.6481 170 -42.2456 171 -41.9410 172 -42.6895 173 -42.3814 174 -42.3786 175 -41.4523 176 -42.7054 177 -42.1468 178 -40.8887 179 -41.9512 180 -42.1836 181 -41.3918 182 -41.7761 183 -41.7163 184 -42.3972 185 -42.3529 186 -42.2568 187 -41.9307 188 -41.9979 189 -41.6643 190 -42.0799 191 -42.4045 192 -41.8660 193 -41.1347 194 -42.3058 195 -42.1962 196 -42.5713 197 -42.5176 198 -42.1826 199 -42.7162 200 -42.7145 201 -41.7138 202 -42.1879 203 -42.7892 204 -42.1933 205 -42.1845 206 -42.2028 207 -41.7612 208 -41.9526 209 -41.6481 210 -42.2027 211 -42.2456 212 -42.2068 213 -42.6895 214 -42.3786 215 -41.4523 216 -42.7054 217 -42.1468 218 -40.8887 219 -41.7761 220 -42.2568 221 -42.0799 222 -42.3058 223 -42.5176 224 -42.7145 225 -42.1933 226 -41.9526 227 -42.2027 228 -42.2068 229 -39.3761 230 -38.6505 231 -38.8596 232 -38.7633 233 -38.7549 234 -39.3761 235 -39.0990 236 -38.6505 237 -38.8061 238 -38.8596 239 -38.7633 240 -38.7549 241 -38.7810 242 -39.0990 243 -38.8061 244 -38.7810 245 -96.6206 246 -96.4677 247 -97.1024 248 -96.7967 249 -96.6857 250 -96.6206 251 -97.3969 252 -96.4677 253 -97.1761 254 -97.1024 255 -96.7967 256 -96.6857 257 -96.1306 258 -97.3969 259 -97.1761 260 -96.1306 E-fermi : -3.4207 XC(G=0): -4.1961 alpha+bet : -3.4415 Fermi energy: -3.4206730199 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0777 2.00000 2 -32.0777 2.00000 3 -31.8167 2.00000 4 -31.8167 2.00000 5 -31.5883 2.00000 6 -31.5883 2.00000 7 -31.5412 2.00000 8 -31.5412 2.00000 9 -31.5128 2.00000 10 -31.5128 2.00000 11 -31.4868 2.00000 12 -31.4868 2.00000 13 -31.4843 2.00000 14 -31.4843 2.00000 15 -31.3721 2.00000 16 -31.3721 2.00000 17 -27.3378 2.00000 18 -27.3378 2.00000 19 -27.3243 2.00000 20 -27.3243 2.00000 21 -27.2664 2.00000 22 -27.2664 2.00000 23 -27.1540 2.00000 24 -27.1540 2.00000 25 -27.0442 2.00000 26 -27.0442 2.00000 27 -26.9696 2.00000 28 -26.9696 2.00000 29 -26.4648 2.00000 30 -26.4648 2.00000 31 -26.4483 2.00000 32 -26.4483 2.00000 33 -23.9678 2.00000 34 -23.9678 2.00000 35 -23.8016 2.00000 36 -23.8016 2.00000 37 -23.7438 2.00000 38 -23.7437 2.00000 39 -23.6582 2.00000 40 -23.6574 2.00000 41 -23.5934 2.00000 42 -23.5926 2.00000 43 -23.5639 2.00000 44 -23.5632 2.00000 45 -23.5121 2.00000 46 -23.5101 2.00000 47 -23.4771 2.00000 48 -23.4761 2.00000 49 -23.4305 2.00000 50 -23.4294 2.00000 51 -23.4129 2.00000 52 -23.4081 2.00000 53 -23.4072 2.00000 54 -23.4061 2.00000 55 -23.3962 2.00000 56 -23.3943 2.00000 57 -23.3323 2.00000 58 -23.3293 2.00000 59 -23.3246 2.00000 60 -23.3213 2.00000 61 -23.2996 2.00000 62 -23.2995 2.00000 63 -23.2973 2.00000 64 -23.2973 2.00000 65 -23.2262 2.00000 66 -23.2256 2.00000 67 -23.2088 2.00000 68 -23.2084 2.00000 69 -23.1355 2.00000 70 -23.1349 2.00000 71 -23.1212 2.00000 72 -23.1193 2.00000 73 -23.1116 2.00000 74 -23.1113 2.00000 75 -23.1016 2.00000 76 -23.1010 2.00000 77 -23.0827 2.00000 78 -23.0821 2.00000 79 -23.0606 2.00000 80 -23.0597 2.00000 81 -23.0589 2.00000 82 -23.0587 2.00000 83 -23.0376 2.00000 84 -23.0374 2.00000 85 -23.0203 2.00000 86 -23.0202 2.00000 87 -23.0093 2.00000 88 -23.0092 2.00000 89 -22.9997 2.00000 90 -22.9993 2.00000 91 -22.9114 2.00000 92 -22.9114 2.00000 93 -22.8861 2.00000 94 -22.8859 2.00000 95 -22.8630 2.00000 96 -22.8629 2.00000 97 -22.8312 2.00000 98 -22.8311 2.00000 99 -22.8221 2.00000 100 -22.8219 2.00000 101 -22.8180 2.00000 102 -22.8180 2.00000 103 -22.7770 2.00000 104 -22.7769 2.00000 105 -22.7532 2.00000 106 -22.7531 2.00000 107 -22.7454 2.00000 108 -22.7454 2.00000 109 -22.6729 2.00000 110 -22.6729 2.00000 111 -22.5319 2.00000 112 -22.5316 2.00000 113 -22.3977 2.00000 114 -22.3976 2.00000 115 -22.3662 2.00000 116 -22.3662 2.00000 117 -22.2940 2.00000 118 -22.2939 2.00000 119 -22.1738 2.00000 120 -22.1738 2.00000 121 -22.1601 2.00000 122 -22.1601 2.00000 123 -22.1087 2.00000 124 -22.1086 2.00000 125 -17.0306 2.00000 126 -17.0306 2.00000 127 -16.7709 2.00000 128 -16.7708 2.00000 129 -16.7445 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0.012385 -0.019472 0.005627 5.97191 10.88554 13.56680 0.009224 0.006511 -0.025533 0.03439 14.14209 12.26654 -0.000813 0.037888 0.028443 1.06994 8.52675 11.76938 0.003881 0.013526 -0.000456 6.69203 17.10284 13.82889 0.003146 -0.003473 0.007594 0.49244 1.11549 21.15706 0.037820 0.039655 -0.009397 1.27387 8.39163 13.30756 -0.000852 -0.001947 0.005996 6.35654 16.98305 12.30241 0.020369 0.017785 0.019753 0.84522 2.54224 20.60847 0.000815 0.006332 0.028340 2.27096 8.22746 9.13241 -0.011464 -0.014021 -0.023779 3.04163 7.16368 8.26023 -0.028951 0.010098 -0.005718 0.57216 24.34225 11.61820 -0.009182 -0.013303 0.010949 5.78188 14.30412 13.68481 0.011572 0.007430 0.026673 0.26670 24.43584 13.14980 -0.010580 -0.005328 0.001318 6.25254 12.80585 13.83409 -0.009226 0.000715 -0.014287 5.02016 19.18349 18.42566 -0.023493 0.014635 -0.012635 -0.02757 21.51732 19.60219 0.009430 0.008062 0.007976 4.74962 20.75780 18.49083 -0.007181 -0.030896 -0.013424 0.16728 19.91818 19.96544 0.009701 -0.030115 0.022893 5.95696 19.90969 11.23561 0.022553 0.011419 0.024815 1.84645 5.49833 14.11607 -0.011587 -0.012543 0.006580 5.98055 13.18027 20.44903 0.039231 -0.031506 -0.002411 0.57571 14.94661 17.73463 0.011573 0.010989 -0.010938 6.67265 21.20493 11.81635 0.000343 -0.019410 -0.000305 1.05962 4.20449 13.64064 -0.000867 0.006889 0.003003 6.46551 14.67241 20.89826 0.022362 0.007095 -0.010820 -0.22946 14.34734 16.49442 -0.001259 -0.010530 -0.012890 1.62465 20.54798 16.53392 -0.002415 0.009988 -0.001483 6.16217 4.86774 8.85100 -0.057220 0.018863 0.012542 1.45719 18.23314 19.72049 0.003335 0.017219 0.007875 4.81647 10.40958 18.27339 0.013588 -0.007570 -0.002309 0.37533 20.80500 17.42094 -0.007769 0.013595 0.011306 7.58141 4.53254 8.32634 0.036271 0.000764 -0.020237 0.29393 18.05209 20.70749 0.031889 0.033532 -0.018132 6.27196 9.88004 18.44714 0.008049 0.022300 0.000976 6.44535 23.44920 13.39391 0.000889 0.003373 -0.001642 0.20277 2.27886 11.24895 -0.001939 0.010425 -0.002562 -0.52229 11.60904 15.45896 0.013386 0.021859 -0.028520 4.91735 23.61849 13.56680 0.009224 0.006511 -0.025533 1.08895 1.40913 12.26654 -0.000813 0.037888 0.028443 0.58240 12.66407 15.06481 0.002496 -0.044449 -0.015975 0.01538 21.25970 11.76938 0.003881 0.013526 -0.000456 7.74659 4.36988 13.82889 0.003146 -0.003473 0.007594 -0.56212 13.84844 21.15706 0.037820 0.039655 -0.009397 6.56278 14.60216 16.73813 0.003959 0.017783 -0.006963 0.21931 21.12458 13.30756 -0.000852 -0.001947 0.005996 7.41110 4.25009 12.30241 0.020369 0.017785 0.019753 -0.20934 15.27519 20.60847 0.000815 0.006332 0.028340 6.17559 13.08817 16.95453 -0.001251 -0.023282 0.004093 1.21640 20.96042 9.13241 -0.011464 -0.014021 -0.023779 5.03721 17.52695 16.87841 0.017939 -0.010227 -0.007950 1.98708 19.89664 8.26023 -0.028951 0.010098 -0.005718 3.59456 18.06085 17.21410 -0.015610 -0.005177 0.006432 6.83644 1.57116 13.68481 0.011572 0.007430 0.026673 7.30710 0.07290 13.83409 -0.009226 0.000715 -0.014287 6.07472 6.45053 18.42566 -0.023493 0.014635 -0.012635 1.02699 8.78437 19.60219 0.009430 0.008062 0.007976 5.80417 8.02485 18.49083 -0.007181 -0.030896 -0.013424 1.22184 7.18523 19.96544 0.009701 -0.030115 0.022893 1.63027 2.21366 17.73463 0.011573 0.010989 -0.010938 0.82510 1.61439 16.49442 -0.001259 -0.010530 -0.012890 3.76192 23.14254 18.27339 0.013588 -0.007570 -0.002309 5.21740 22.61299 18.44714 0.008049 0.022300 0.000976 -1.57685 24.34200 15.45896 0.013386 0.021859 -0.028520 -0.47215 25.39702 15.06481 0.002496 -0.044449 -0.015975 7.61733 1.86921 16.73813 0.003959 0.017783 -0.006963 7.23015 0.35521 16.95453 -0.001251 -0.023282 0.004093 6.09177 4.79399 16.87841 0.017939 -0.010227 -0.007950 4.64912 5.32790 17.21410 -0.015610 -0.005177 0.006432 -0.64765 7.90616 9.16446 0.003228 -0.001519 0.009541 4.77218 9.90967 10.31744 -0.007258 -0.005882 0.001268 5.83031 6.67288 14.08530 0.001443 -0.005500 -0.007753 1.93366 18.94168 11.28337 -0.003349 0.018003 -0.015499 5.73119 2.57692 18.86518 -0.012697 -0.001533 0.002131 -1.70221 20.63912 9.16446 0.003228 -0.001519 0.009541 -0.79668 17.44363 16.67649 -0.006693 -0.000002 0.003943 3.71762 22.64262 10.31744 -0.007258 -0.005882 0.001268 2.79635 15.67576 15.33741 -0.002738 -0.006083 0.003111 4.77575 19.40583 14.08530 0.001443 -0.005500 -0.007753 2.98822 6.20873 11.28337 -0.003349 0.018003 -0.015499 4.67663 15.30987 18.86518 -0.012697 -0.001533 0.002131 1.78953 12.70685 18.99639 -0.012847 0.010890 -0.006427 0.25788 4.71067 16.67649 -0.006693 -0.000002 0.003943 3.85090 2.94280 15.33741 -0.002738 -0.006083 0.003111 2.84409 -0.02610 18.99639 -0.012847 0.010890 -0.006427 1.63657 9.80265 10.32893 -0.007261 -0.007394 0.006225 7.75743 10.37887 11.21034 -0.016822 -0.014812 0.011355 3.12321 5.99695 15.61919 -0.012558 0.002959 -0.000859 4.70797 19.65024 9.63157 -0.009838 -0.007913 0.002225 2.80854 3.58891 18.37254 -0.011988 -0.006485 -0.010070 0.58201 22.53561 10.32893 -0.007261 -0.007394 0.006225 5.97204 16.21674 15.52365 -0.000627 -0.001035 -0.021122 6.70287 23.11183 11.21034 -0.016822 -0.014812 0.011355 -0.15480 14.93021 14.47844 -0.005126 0.006826 -0.007597 2.06865 18.72990 15.61919 -0.012558 0.002959 -0.000859 5.76253 6.91729 9.63157 -0.009838 -0.007913 0.002225 1.75398 16.32186 18.37254 -0.011988 -0.006485 -0.010070 4.51357 11.98838 19.93771 0.008699 0.005295 0.012452 7.02659 3.48379 15.52365 -0.000627 -0.001035 -0.021122 0.89976 2.19725 14.47844 -0.005126 0.006826 -0.007597 3.45901 24.72133 19.93771 0.008699 0.005295 0.012452 ----------------------------------------------------------------------------------- total drift: 0.237004 0.011820 0.249279 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5577347212 eV energy without entropy= -1371.5577347212 energy(sigma->0) = -1371.55773472 d Force = 0.4951576E-02[ 0.299E-02, 0.692E-02] d Energy = 0.5334480E-02-0.383E-03 d Force = 0.5600810E+00[ 0.580E+00, 0.540E+00] d Ewald = 0.5600853E+00-0.429E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005334 1 .order -0.004952 -0.006917 -0.002986 (g-gl).g = 0.239E-01 g.g = 0.304E-01 gl.gl = 0.204E-01 g(Force) = 0.304E-01 g(Stress)= 0.000E+00 ortho = 0.721E-03 gamma = 1.17588 trial = 0.22107 opt step = 0.38899 (harmonic = 0.38899) maximal distance =0.01214908 next E = -1371.558486 (d E = -0.00609) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9666960E-03 (-0.1035818E+00) number of electron 1119.9999978 magnetization augmentation part 70.0747762 magnetization free energy = -0.135064432914E+04 energy without entropy= -0.135064432914E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2296168E-02 (-0.2532588E-02) number of electron 1119.9999978 magnetization augmentation part 70.0746470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9941 0.9941 free energy = -0.135064662531E+04 energy without entropy= -0.135064662531E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1052795E-03 (-0.5544460E-04) number of electron 1119.9999978 magnetization augmentation part 70.0747207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4234 1.0542 1.7926 free energy = -0.135064652003E+04 energy without entropy= -0.135064652003E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1629538E-05 (-0.3195589E-04) number of electron 1119.9999978 magnetization augmentation part 70.0747207 magnetization free energy = -0.135064651840E+04 energy without entropy= -0.135064651840E+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 -43.4779 2 -42.8102 3 -43.4779 4 -42.8335 5 -42.9685 6 -42.9559 7 -42.7588 8 -42.8102 9 -42.6077 10 -42.8335 11 -42.9685 12 -43.0119 13 -42.9559 14 -42.7588 15 -42.6077 16 -43.0119 17 -98.1128 18 -98.9002 19 -98.8157 20 -98.1085 21 -98.1128 22 -98.6681 23 -98.8925 24 -98.9002 25 -98.8157 26 -98.1085 27 -98.9247 28 -98.6681 29 -98.8925 30 -98.5759 31 -98.9247 32 -98.5759 33 -77.7217 34 -77.9189 35 -77.9341 36 -77.2682 37 -78.8753 38 -77.7217 39 -78.2244 40 -78.5582 41 -78.3879 42 -78.5349 43 -77.6186 44 -78.4252 45 -78.4852 46 -77.4449 47 -78.5462 48 -78.1097 49 -77.9497 50 -77.9189 51 -78.4011 52 -78.4789 53 -77.9341 54 -78.3488 55 -78.6592 56 -78.4472 57 -78.4026 58 -77.7801 59 -77.2682 60 -77.9796 61 -78.2124 62 -78.7019 63 -78.6894 64 -78.9353 65 -78.5852 66 -78.6357 67 -78.5191 68 -77.9360 69 -78.8753 70 -78.8793 71 -79.3354 72 -78.6635 73 -78.7621 74 -78.8371 75 -78.1647 76 -78.2244 77 -78.5582 78 -78.1770 79 -78.3879 80 -78.5349 81 -77.6186 82 -78.5216 83 -78.4252 84 -78.4852 85 -77.4449 86 -78.4561 87 -78.5462 88 -78.1097 89 -77.9497 90 -78.5594 91 -78.4011 92 -78.4789 93 -78.1745 94 -78.3488 95 -78.6592 96 -78.3123 97 -78.4472 98 -78.4026 99 -77.7801 100 -78.3995 101 -77.9796 102 -78.2124 103 -77.9149 104 -78.7019 105 -78.8907 106 -78.4514 107 -78.5834 108 -78.6894 109 -78.9353 110 -78.5852 111 -78.7108 112 -78.6357 113 -78.5191 114 -77.9360 115 -78.8815 116 -78.8793 117 -79.3354 118 -79.1282 119 -78.6635 120 -78.7621 121 -78.8371 122 -78.6631 123 -78.1647 124 -78.6393 125 -78.1770 126 -78.5216 127 -78.4561 128 -78.5594 129 -78.1745 130 -78.3123 131 -78.3995 132 -77.9149 133 -78.8907 134 -78.4514 135 -78.5834 136 -78.7108 137 -78.8815 138 -79.1282 139 -78.6631 140 -78.6393 141 -42.6213 142 -42.1852 143 -41.9361 144 -42.3773 145 -41.9553 146 -42.1869 147 -41.3991 148 -41.7188 149 -42.4094 150 -42.3564 151 -41.9323 152 -41.9995 153 -41.6811 154 -42.4065 155 -41.8575 156 -41.1492 157 -42.6213 158 -42.1952 159 -42.5678 160 -42.1852 161 -42.1887 162 -42.7045 163 -41.7105 164 -42.1959 165 -42.7874 166 -42.1815 167 -42.2110 168 -41.7536 169 -41.6585 170 -42.2521 171 -41.9361 172 -42.6893 173 -42.3773 174 -42.3852 175 -41.4499 176 -42.7069 177 -42.1481 178 -40.8887 179 -41.9553 180 -42.1869 181 -41.3991 182 -41.7779 183 -41.7188 184 -42.4094 185 -42.3564 186 -42.2592 187 -41.9323 188 -41.9995 189 -41.6811 190 -42.0823 191 -42.4065 192 -41.8575 193 -41.1492 194 -42.3068 195 -42.1952 196 -42.5678 197 -42.5297 198 -42.1887 199 -42.7045 200 -42.7230 201 -41.7105 202 -42.1959 203 -42.7874 204 -42.1903 205 -42.1815 206 -42.2110 207 -41.7536 208 -41.9466 209 -41.6585 210 -42.2003 211 -42.2521 212 -42.2021 213 -42.6893 214 -42.3852 215 -41.4499 216 -42.7069 217 -42.1481 218 -40.8887 219 -41.7779 220 -42.2592 221 -42.0823 222 -42.3068 223 -42.5297 224 -42.7230 225 -42.1903 226 -41.9466 227 -42.2003 228 -42.2021 229 -39.3745 230 -38.6472 231 -38.8592 232 -38.7648 233 -38.7546 234 -39.3745 235 -39.0998 236 -38.6472 237 -38.8066 238 -38.8592 239 -38.7648 240 -38.7546 241 -38.7791 242 -39.0998 243 -38.8066 244 -38.7791 245 -96.6181 246 -96.4675 247 -97.1015 248 -96.7958 249 -96.6848 250 -96.6181 251 -97.3980 252 -96.4675 253 -97.1817 254 -97.1015 255 -96.7958 256 -96.6848 257 -96.1294 258 -97.3980 259 -97.1817 260 -96.1294 E-fermi : -3.4337 XC(G=0): -4.1964 alpha+bet : -3.4415 Fermi energy: -3.4336953849 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0761 2.00000 2 -32.0761 2.00000 3 -31.8175 2.00000 4 -31.8175 2.00000 5 -31.5879 2.00000 6 -31.5879 2.00000 7 -31.5417 2.00000 8 -31.5417 2.00000 9 -31.5110 2.00000 10 -31.5110 2.00000 11 -31.4882 2.00000 12 -31.4882 2.00000 13 -31.4839 2.00000 14 -31.4839 2.00000 15 -31.3689 2.00000 16 -31.3689 2.00000 17 -27.3390 2.00000 18 -27.3390 2.00000 19 -27.3283 2.00000 20 -27.3283 2.00000 21 -27.2676 2.00000 22 -27.2676 2.00000 23 -27.1575 2.00000 24 -27.1575 2.00000 25 -27.0463 2.00000 26 -27.0463 2.00000 27 -26.9708 2.00000 28 -26.9708 2.00000 29 -26.4669 2.00000 30 -26.4669 2.00000 31 -26.4478 2.00000 32 -26.4478 2.00000 33 -23.9623 2.00000 34 -23.9623 2.00000 35 -23.8096 2.00000 36 -23.8096 2.00000 37 -23.7471 2.00000 38 -23.7470 2.00000 39 -23.6593 2.00000 40 -23.6586 2.00000 41 -23.5992 2.00000 42 -23.5986 2.00000 43 -23.5604 2.00000 44 -23.5597 2.00000 45 -23.5109 2.00000 46 -23.5086 2.00000 47 -23.4807 2.00000 48 -23.4792 2.00000 49 -23.4304 2.00000 50 -23.4295 2.00000 51 -23.4111 2.00000 52 -23.4083 2.00000 53 -23.4068 2.00000 54 -23.4060 2.00000 55 -23.3969 2.00000 56 -23.3946 2.00000 57 -23.3308 2.00000 58 -23.3270 2.00000 59 -23.3244 2.00000 60 -23.3202 2.00000 61 -23.2993 2.00000 62 -23.2993 2.00000 63 -23.2978 2.00000 64 -23.2978 2.00000 65 -23.2280 2.00000 66 -23.2274 2.00000 67 -23.2107 2.00000 68 -23.2101 2.00000 69 -23.1377 2.00000 70 -23.1371 2.00000 71 -23.1210 2.00000 72 -23.1189 2.00000 73 -23.1129 2.00000 74 -23.1125 2.00000 75 -23.1060 2.00000 76 -23.1059 2.00000 77 -23.0884 2.00000 78 -23.0881 2.00000 79 -23.0591 2.00000 80 -23.0589 2.00000 81 -23.0578 2.00000 82 -23.0571 2.00000 83 -23.0402 2.00000 84 -23.0400 2.00000 85 -23.0247 2.00000 86 -23.0246 2.00000 87 -23.0117 2.00000 88 -23.0116 2.00000 89 -23.0002 2.00000 90 -22.9998 2.00000 91 -22.9131 2.00000 92 -22.9131 2.00000 93 -22.8856 2.00000 94 -22.8853 2.00000 95 -22.8649 2.00000 96 -22.8649 2.00000 97 -22.8377 2.00000 98 -22.8377 2.00000 99 -22.8274 2.00000 100 -22.8273 2.00000 101 -22.8217 2.00000 102 -22.8216 2.00000 103 -22.7755 2.00000 104 -22.7754 2.00000 105 -22.7558 2.00000 106 -22.7558 2.00000 107 -22.7412 2.00000 108 -22.7412 2.00000 109 -22.6696 2.00000 110 -22.6696 2.00000 111 -22.5416 2.00000 112 -22.5413 2.00000 113 -22.3962 2.00000 114 -22.3961 2.00000 115 -22.3669 2.00000 116 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0.012716 6.52670 17.26586 8.32654 0.009804 -0.013511 -0.013494 1.35067 5.31855 20.70765 0.006730 0.010106 -0.008696 8.72939 0.37601 10.57562 -0.020750 0.011728 0.021611 7.49902 10.71479 13.39373 -0.003970 0.006256 -0.000627 -0.85147 15.01392 11.24984 0.001387 0.005024 -0.001883 7.15489 0.22144 10.70447 0.016568 -0.013746 0.003102 5.97132 10.88589 13.56844 0.000441 0.005274 -0.035491 0.03475 14.14733 12.27071 -0.005662 0.043445 0.007492 1.06961 8.52676 11.76937 0.003733 0.011584 0.000507 6.69250 17.10232 13.82869 -0.000598 -0.011227 0.021877 0.49505 1.11640 21.15713 0.037065 0.038298 -0.010488 1.27368 8.39136 13.30771 -0.005630 -0.010298 -0.003987 6.35661 16.98281 12.30273 0.009301 0.005461 0.006766 0.84705 2.54324 20.60745 0.003339 -0.018052 0.023873 2.26993 8.22651 9.13168 -0.010633 0.017941 -0.013434 3.03860 7.16400 8.25768 -0.013203 0.007042 -0.016253 0.57109 24.34224 11.61989 -0.002547 -0.001606 0.019449 5.78299 14.30397 13.68608 0.013772 0.002132 0.027948 0.26691 24.43712 13.15140 -0.004405 0.003640 -0.004327 6.25464 12.80533 13.83098 0.005854 -0.010592 0.001718 5.01987 19.18347 18.42649 -0.021214 0.023596 -0.009280 -0.02800 21.51672 19.60278 0.009521 0.009397 0.008864 4.74882 20.75792 18.49023 -0.009403 -0.027487 -0.013210 0.16710 19.91757 19.96608 0.002204 -0.023439 0.018618 5.95735 19.90902 11.23520 0.014536 0.008965 0.018880 1.84631 5.49747 14.11635 -0.008032 -0.011647 0.010325 5.98112 13.18273 20.44918 0.025112 -0.044552 0.000355 0.57582 14.94614 17.73408 0.013845 0.011144 -0.010049 6.67239 21.20412 11.81625 0.000511 -0.013852 -0.000176 1.05940 4.20412 13.64027 -0.003125 -0.013701 0.008907 6.46768 14.67354 20.89918 0.012639 0.024167 -0.001468 -0.22961 14.34658 16.49425 0.000045 -0.012278 -0.008279 1.62478 20.54834 16.53409 -0.000395 0.007292 -0.003251 6.16176 4.86736 8.85160 -0.061085 0.022529 0.013780 1.45802 18.23401 19.72083 0.025858 -0.006410 -0.024450 4.81636 10.41002 18.27279 0.012154 -0.006746 -0.000492 0.37642 20.80492 17.42219 -0.011874 0.013113 0.012716 7.58126 4.53290 8.32654 0.009804 -0.013511 -0.013494 0.29611 18.05150 20.70765 0.006730 0.010106 -0.008696 6.27162 9.88044 18.44776 0.008789 0.021969 0.001215 6.44446 23.44774 13.39373 -0.003970 0.006256 -0.000627 0.20309 2.28096 11.24984 0.001387 0.005024 -0.001883 -0.52278 11.60680 15.45688 -0.006722 0.023459 -0.020923 4.91677 23.61884 13.56844 0.000441 0.005274 -0.035491 1.08930 1.41438 12.27071 -0.005662 0.043445 0.007492 0.58030 12.66314 15.06364 0.005181 -0.026561 -0.014055 0.01505 21.25971 11.76937 0.003733 0.011584 0.000507 7.74706 4.36936 13.82869 -0.000598 -0.011227 0.021877 -0.55951 13.84935 21.15713 0.037065 0.038298 -0.010488 6.56228 14.60255 16.73850 0.006823 0.014469 -0.000599 0.21912 21.12432 13.30771 -0.005630 -0.010298 -0.003987 7.41117 4.24985 12.30273 0.009301 0.005461 0.006766 -0.20751 15.27620 20.60745 0.003339 -0.018052 0.023873 6.17574 13.08834 16.95414 0.011672 -0.007608 0.017701 1.21537 20.95947 9.13168 -0.010633 0.017941 -0.013434 5.03725 17.52643 16.87864 0.015065 -0.007688 -0.000177 1.98404 19.89695 8.25768 -0.013203 0.007042 -0.016253 3.59436 18.05950 17.21511 -0.000950 -0.007107 0.014924 6.83755 1.57102 13.68608 0.013772 0.002132 0.027948 7.30920 0.07238 13.83098 0.005854 -0.010592 0.001718 6.07443 6.45052 18.42649 -0.021214 0.023596 -0.009280 1.02656 8.78377 19.60278 0.009521 0.009397 0.008864 5.80337 8.02496 18.49023 -0.009403 -0.027487 -0.013210 1.22166 7.18461 19.96608 0.002204 -0.023439 0.018618 1.63037 2.21319 17.73408 0.013845 0.011144 -0.010049 0.82495 1.61363 16.49425 0.000045 -0.012278 -0.008279 3.76180 23.14297 18.27279 0.012154 -0.006746 -0.000492 5.21706 22.61339 18.44776 0.008789 0.021969 0.001215 -1.57734 24.33976 15.45688 -0.006722 0.023459 -0.020923 -0.47426 25.39610 15.06364 0.005181 -0.026561 -0.014055 7.61684 1.86959 16.73850 0.006823 0.014469 -0.000599 7.23030 0.35538 16.95414 0.011672 -0.007608 0.017701 6.09181 4.79348 16.87864 0.015065 -0.007688 -0.000177 4.64892 5.32655 17.21511 -0.000950 -0.007107 0.014924 -0.64952 7.90680 9.16503 0.005022 -0.001322 0.010458 4.77164 9.90940 10.31794 -0.009058 -0.005004 0.002200 5.83030 6.67282 14.08545 -0.000336 -0.006195 -0.009181 1.93370 18.94216 11.28287 -0.002868 0.019140 -0.015411 5.73141 2.57605 18.86628 -0.011290 0.000140 -0.002595 -1.70408 20.63975 9.16503 0.005022 -0.001322 0.010458 -0.79725 17.44342 16.67569 -0.005023 0.000569 0.006340 3.71709 22.64235 10.31794 -0.009058 -0.005004 0.002200 2.79593 15.67532 15.33663 -0.002642 -0.006016 0.004976 4.77574 19.40577 14.08545 -0.000336 -0.006195 -0.009181 2.98825 6.20921 11.28287 -0.002868 0.019140 -0.015411 4.67685 15.30900 18.86628 -0.011290 0.000140 -0.002595 1.78983 12.70617 18.99549 -0.011100 0.009532 -0.006870 0.25731 4.71047 16.67569 -0.005023 0.000569 0.006340 3.85049 2.94237 15.33663 -0.002642 -0.006016 0.004976 2.84439 -0.02679 18.99549 -0.011100 0.009532 -0.006870 1.63607 9.80208 10.32925 -0.008339 -0.006134 0.008752 7.75657 10.37829 11.21119 -0.016066 -0.014855 0.012535 3.12317 5.99693 15.61894 -0.012800 0.002340 0.000047 4.70815 19.65090 9.63113 -0.010596 -0.009415 0.001996 2.80918 3.58882 18.37158 -0.014200 -0.007662 -0.010896 0.58151 22.53503 10.32925 -0.008339 -0.006134 0.008752 5.97153 16.21592 15.52367 -0.000322 -0.000591 -0.021387 6.70201 23.11124 11.21119 -0.016066 -0.014855 0.012535 -0.15509 14.92860 14.47790 -0.005115 0.006547 -0.006878 2.06861 18.72988 15.61894 -0.012800 0.002340 0.000047 5.76271 6.91794 9.63113 -0.010596 -0.009415 0.001996 1.75462 16.32178 18.37158 -0.014200 -0.007662 -0.010896 4.51422 11.99019 19.93628 0.008214 0.004632 0.012584 7.02608 3.48297 15.52367 -0.000322 -0.000591 -0.021387 0.89947 2.19564 14.47790 -0.005115 0.006547 -0.006878 3.45966 24.72314 19.93628 0.008214 0.004632 0.012584 ----------------------------------------------------------------------------------- total drift: 0.220158 0.005861 0.137459 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5596203519 eV energy without entropy= -1371.5596203519 energy(sigma->0) = -1371.55962035 d Force = 0.1389397E-02[ 0.511E-03, 0.227E-02] d Energy = 0.1885631E-02-0.496E-03 d Force = 0.4524927E+00[ 0.464E+00, 0.441E+00] d Ewald = 0.4524964E+00-0.364E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.3876769E-03 (-0.8813137E-02) number of electron 1119.9999978 magnetization augmentation part 70.0755812 magnetization free energy = -0.135064690770E+04 energy without entropy= -0.135064690770E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1987315E-03 (-0.2208925E-03) number of electron 1119.9999978 magnetization augmentation part 70.0755204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0250 1.0250 free energy = -0.135064710644E+04 energy without entropy= -0.135064710644E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6926522E-05 (-0.4333094E-05) number of electron 1119.9999978 magnetization augmentation part 70.0755204 magnetization free energy = -0.135064709951E+04 energy without entropy= -0.135064709951E+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 -43.4788 2 -42.8110 3 -43.4788 4 -42.8337 5 -42.9677 6 -42.9560 7 -42.7591 8 -42.8110 9 -42.6073 10 -42.8337 11 -42.9677 12 -43.0133 13 -42.9560 14 -42.7591 15 -42.6073 16 -43.0133 17 -98.1122 18 -98.9007 19 -98.8163 20 -98.1090 21 -98.1122 22 -98.6682 23 -98.8933 24 -98.9007 25 -98.8163 26 -98.1090 27 -98.9248 28 -98.6682 29 -98.8933 30 -98.5762 31 -98.9248 32 -98.5762 33 -77.7219 34 -77.9160 35 -77.9356 36 -77.2666 37 -78.8757 38 -77.7219 39 -78.2269 40 -78.5595 41 -78.3856 42 -78.5341 43 -77.6222 44 -78.4268 45 -78.4857 46 -77.4440 47 -78.5462 48 -78.1130 49 -77.9483 50 -77.9160 51 -78.4008 52 -78.4811 53 -77.9356 54 -78.3493 55 -78.6593 56 -78.4492 57 -78.4008 58 -77.7783 59 -77.2666 60 -77.9749 61 -78.2110 62 -78.7022 63 -78.6903 64 -78.9358 65 -78.5855 66 -78.6365 67 -78.5188 68 -77.9383 69 -78.8757 70 -78.8807 71 -79.3324 72 -78.6634 73 -78.7630 74 -78.8379 75 -78.1663 76 -78.2269 77 -78.5595 78 -78.1742 79 -78.3856 80 -78.5341 81 -77.6222 82 -78.5235 83 -78.4268 84 -78.4857 85 -77.4440 86 -78.4547 87 -78.5462 88 -78.1130 89 -77.9483 90 -78.5581 91 -78.4008 92 -78.4811 93 -78.1755 94 -78.3493 95 -78.6593 96 -78.3150 97 -78.4492 98 -78.4008 99 -77.7783 100 -78.3992 101 -77.9749 102 -78.2110 103 -77.9147 104 -78.7022 105 -78.8903 106 -78.4512 107 -78.5835 108 -78.6903 109 -78.9358 110 -78.5855 111 -78.7126 112 -78.6365 113 -78.5188 114 -77.9383 115 -78.8821 116 -78.8807 117 -79.3324 118 -79.1311 119 -78.6634 120 -78.7630 121 -78.8379 122 -78.6629 123 -78.1663 124 -78.6394 125 -78.1742 126 -78.5235 127 -78.4547 128 -78.5581 129 -78.1755 130 -78.3150 131 -78.3992 132 -77.9147 133 -78.8903 134 -78.4512 135 -78.5835 136 -78.7126 137 -78.8821 138 -79.1311 139 -78.6629 140 -78.6394 141 -42.6180 142 -42.1838 143 -41.9338 144 -42.3762 145 -41.9567 146 -42.1878 147 -41.4008 148 -41.7193 149 -42.4133 150 -42.3579 151 -41.9329 152 -41.9999 153 -41.6866 154 -42.4071 155 -41.8544 156 -41.1539 157 -42.6180 158 -42.1950 159 -42.5669 160 -42.1838 161 -42.1906 162 -42.7019 163 -41.7095 164 -42.1985 165 -42.7863 166 -42.1802 167 -42.2137 168 -41.7515 169 -41.6615 170 -42.2538 171 -41.9338 172 -42.6895 173 -42.3762 174 -42.3874 175 -41.4490 176 -42.7072 177 -42.1489 178 -40.8889 179 -41.9567 180 -42.1878 181 -41.4008 182 -41.7784 183 -41.7193 184 -42.4133 185 -42.3579 186 -42.2600 187 -41.9329 188 -41.9999 189 -41.6866 190 -42.0832 191 -42.4071 192 -41.8544 193 -41.1539 194 -42.3073 195 -42.1950 196 -42.5669 197 -42.5337 198 -42.1906 199 -42.7019 200 -42.7255 201 -41.7095 202 -42.1985 203 -42.7863 204 -42.1895 205 -42.1802 206 -42.2137 207 -41.7515 208 -41.9446 209 -41.6615 210 -42.1997 211 -42.2538 212 -42.2005 213 -42.6895 214 -42.3874 215 -41.4490 216 -42.7072 217 -42.1489 218 -40.8889 219 -41.7784 220 -42.2600 221 -42.0832 222 -42.3073 223 -42.5337 224 -42.7255 225 -42.1895 226 -41.9446 227 -42.1997 228 -42.2005 229 -39.3738 230 -38.6459 231 -38.8590 232 -38.7651 233 -38.7545 234 -39.3738 235 -39.1002 236 -38.6459 237 -38.8069 238 -38.8590 239 -38.7651 240 -38.7545 241 -38.7785 242 -39.1002 243 -38.8069 244 -38.7785 245 -96.6169 246 -96.4670 247 -97.1013 248 -96.7954 249 -96.6845 250 -96.6169 251 -97.3983 252 -96.4670 253 -97.1836 254 -97.1013 255 -96.7954 256 -96.6845 257 -96.1287 258 -97.3983 259 -97.1836 260 -96.1287 E-fermi : -3.4316 XC(G=0): -4.1961 alpha+bet : -3.4415 Fermi energy: -3.4315513976 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0754 2.00000 2 -32.0754 2.00000 3 -31.8179 2.00000 4 -31.8179 2.00000 5 -31.5877 2.00000 6 -31.5877 2.00000 7 -31.5420 2.00000 8 -31.5420 2.00000 9 -31.5104 2.00000 10 -31.5104 2.00000 11 -31.4885 2.00000 12 -31.4885 2.00000 13 -31.4838 2.00000 14 -31.4838 2.00000 15 -31.3675 2.00000 16 -31.3675 2.00000 17 -27.3394 2.00000 18 -27.3394 2.00000 19 -27.3297 2.00000 20 -27.3297 2.00000 21 -27.2680 2.00000 22 -27.2680 2.00000 23 -27.1587 2.00000 24 -27.1587 2.00000 25 -27.0470 2.00000 26 -27.0470 2.00000 27 -26.9712 2.00000 28 -26.9712 2.00000 29 -26.4678 2.00000 30 -26.4678 2.00000 31 -26.4476 2.00000 32 -26.4476 2.00000 33 -23.9600 2.00000 34 -23.9600 2.00000 35 -23.8126 2.00000 36 -23.8126 2.00000 37 -23.7481 2.00000 38 -23.7481 2.00000 39 -23.6597 2.00000 40 -23.6590 2.00000 41 -23.6009 2.00000 42 -23.6002 2.00000 43 -23.5599 2.00000 44 -23.5592 2.00000 45 -23.5109 2.00000 46 -23.5086 2.00000 47 -23.4815 2.00000 48 -23.4799 2.00000 49 -23.4306 2.00000 50 -23.4297 2.00000 51 -23.4107 2.00000 52 -23.4085 2.00000 53 -23.4071 2.00000 54 -23.4056 2.00000 55 -23.3973 2.00000 56 -23.3949 2.00000 57 -23.3305 2.00000 58 -23.3265 2.00000 59 -23.3243 2.00000 60 -23.3199 2.00000 61 -23.2996 2.00000 62 -23.2995 2.00000 63 -23.2978 2.00000 64 -23.2978 2.00000 65 -23.2286 2.00000 66 -23.2280 2.00000 67 -23.2113 2.00000 68 -23.2108 2.00000 69 -23.1387 2.00000 70 -23.1381 2.00000 71 -23.1211 2.00000 72 -23.1188 2.00000 73 -23.1139 2.00000 74 -23.1134 2.00000 75 -23.1069 2.00000 76 -23.1068 2.00000 77 -23.0902 2.00000 78 -23.0900 2.00000 79 -23.0589 2.00000 80 -23.0588 2.00000 81 -23.0572 2.00000 82 -23.0565 2.00000 83 -23.0408 2.00000 84 -23.0405 2.00000 85 -23.0263 2.00000 86 -23.0263 2.00000 87 -23.0121 2.00000 88 -23.0120 2.00000 89 -23.0005 2.00000 90 -23.0001 2.00000 91 -22.9135 2.00000 92 -22.9135 2.00000 93 -22.8854 2.00000 94 -22.8852 2.00000 95 -22.8655 2.00000 96 -22.8655 2.00000 97 -22.8401 2.00000 98 -22.8401 2.00000 99 -22.8297 2.00000 100 -22.8296 2.00000 101 -22.8228 2.00000 102 -22.8227 2.00000 103 -22.7749 2.00000 104 -22.7748 2.00000 105 -22.7575 2.00000 106 -22.7574 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0.006665 -0.003550 5.10708 17.60020 8.85178 -0.062387 0.023503 0.014341 2.51281 5.50131 19.72093 0.031977 -0.012974 -0.033136 1.43130 8.07194 17.42255 -0.012975 0.013114 0.013180 6.52665 17.26596 8.32659 0.002263 -0.017566 -0.011624 1.35130 5.31838 20.70769 -0.000050 0.003601 -0.006069 8.72933 0.37645 10.57621 -0.027995 0.015910 0.019353 7.49876 10.71436 13.39368 -0.005508 0.007128 -0.000290 -0.85137 15.01453 11.25009 0.001583 0.003903 -0.001094 7.15470 0.22132 10.70378 0.017543 -0.012049 0.002284 5.97116 10.88599 13.56892 -0.002125 0.004953 -0.038277 0.03485 14.14886 12.27193 -0.007390 0.045112 0.002137 1.06952 8.52676 11.76937 0.003683 0.011117 0.000653 6.69264 17.10217 13.82863 -0.001717 -0.013532 0.025885 0.49581 1.11666 21.15715 0.037013 0.037706 -0.010746 1.27362 8.39129 13.30775 -0.006967 -0.012654 -0.006564 6.35663 16.98274 12.30283 0.006172 0.001874 0.003244 0.84758 2.54354 20.60715 0.004242 -0.025639 0.022266 2.26963 8.22624 9.13147 -0.010851 0.026572 -0.010710 3.03771 7.16409 8.25694 -0.009556 0.006362 -0.018745 0.57078 24.34223 11.62038 -0.000570 0.001510 0.021624 5.78332 14.30393 13.68644 0.014556 0.000495 0.028438 0.26697 24.43749 13.15186 -0.002328 0.006463 -0.006008 6.25525 12.80518 13.83008 0.010390 -0.013905 0.006812 5.01978 19.18347 18.42673 -0.020807 0.025893 -0.008297 -0.02812 21.51655 19.60296 0.009696 0.010117 0.009155 4.74858 20.75795 18.49005 -0.010103 -0.026602 -0.012932 0.16704 19.91739 19.96627 -0.000304 -0.021343 0.017355 5.95746 19.90883 11.23509 0.012337 0.008164 0.017292 1.84627 5.49722 14.11643 -0.007044 -0.011507 0.011544 5.98129 13.18345 20.44923 0.021030 -0.048313 0.001383 0.57585 14.94600 17.73392 0.014468 0.010910 -0.009676 6.67232 21.20388 11.81622 0.000513 -0.012260 -0.000174 1.05934 4.20401 13.64016 -0.003821 -0.019340 0.010784 6.46831 14.67386 20.89944 0.010174 0.028277 0.001019 -0.22965 14.34636 16.49420 0.000440 -0.013119 -0.006422 1.62482 20.54844 16.53414 0.000081 0.006665 -0.003550 6.16164 4.86725 8.85178 -0.062387 0.023503 0.014341 1.45826 18.23426 19.72093 0.031977 -0.012974 -0.033136 4.81632 10.41015 18.27262 0.011696 -0.006528 0.000181 0.37674 20.80490 17.42255 -0.012975 0.013114 0.013180 7.58121 4.53301 8.32659 0.002263 -0.017566 -0.011624 0.29674 18.05133 20.70769 -0.000050 0.003601 -0.006069 6.27152 9.88056 18.44794 0.009009 0.021853 0.001435 6.44421 23.44732 13.39368 -0.005508 0.007128 -0.000290 0.20319 2.28157 11.25009 0.001583 0.003903 -0.001094 -0.52292 11.60615 15.45628 -0.011926 0.023675 -0.018987 4.91660 23.61894 13.56892 -0.002125 0.004953 -0.038277 1.08941 1.41590 12.27193 -0.007390 0.045112 0.002137 0.57968 12.66288 15.06330 0.005738 -0.021984 -0.013610 0.01496 21.25971 11.76937 0.003683 0.011117 0.000653 7.74720 4.36921 13.82863 -0.001717 -0.013532 0.025885 -0.55875 13.84962 21.15715 0.037013 0.037706 -0.010746 6.56214 14.60266 16.73861 0.007636 0.013766 0.001232 0.21907 21.12424 13.30775 -0.006967 -0.012654 -0.006564 7.41118 4.24979 12.30283 0.006172 0.001874 0.003244 -0.20698 15.27649 20.60715 0.004242 -0.025639 0.022266 6.17578 13.08839 16.95402 0.015264 -0.003428 0.021691 1.21507 20.95919 9.13147 -0.010851 0.026572 -0.010710 5.03726 17.52628 16.87871 0.014291 -0.007056 0.002247 1.98315 19.89705 8.25694 -0.009556 0.006362 -0.018745 3.59430 18.05911 17.21540 0.003056 -0.007564 0.017336 6.83787 1.57097 13.68644 0.014556 0.000495 0.028438 7.30981 0.07223 13.83008 0.010390 -0.013905 0.006812 6.07434 6.45051 18.42673 -0.020807 0.025893 -0.008297 1.02643 8.78359 19.60296 0.009696 0.010117 0.009155 5.80314 8.02500 18.49005 -0.010103 -0.026602 -0.012932 1.22160 7.18444 19.96627 -0.000304 -0.021343 0.017355 1.63040 2.21305 17.73392 0.014468 0.010910 -0.009676 0.82491 1.61341 16.49420 0.000440 -0.013119 -0.006422 3.76176 23.14310 18.27262 0.011696 -0.006528 0.000181 5.21696 22.61351 18.44794 0.009009 0.021853 0.001435 -1.57748 24.33911 15.45628 -0.011926 0.023675 -0.018987 -0.47487 25.39583 15.06330 0.005738 -0.021984 -0.013610 7.61669 1.86970 16.73861 0.007636 0.013766 0.001232 7.23034 0.35543 16.95402 0.015264 -0.003428 0.021691 6.09182 4.79333 16.87871 0.014291 -0.007056 0.002247 4.64886 5.32615 17.21540 0.003056 -0.007564 0.017336 -0.65006 7.90698 9.16519 0.005611 -0.001236 0.010363 4.77149 9.90932 10.31809 -0.009907 -0.004988 0.002750 5.83030 6.67280 14.08549 -0.000835 -0.006450 -0.009263 1.93371 18.94230 11.28273 -0.002872 0.018615 -0.015480 5.73148 2.57580 18.86660 -0.011863 0.000332 -0.001858 -1.70462 20.63994 9.16519 0.005611 -0.001236 0.010363 -0.79741 17.44336 16.67546 -0.004482 -0.000017 0.006360 3.71693 22.64227 10.31809 -0.009907 -0.004988 0.002750 2.79581 15.67520 15.33640 -0.002006 -0.006136 0.005091 4.77574 19.40576 14.08549 -0.000835 -0.006450 -0.009263 2.98826 6.20935 11.28273 -0.002872 0.018615 -0.015480 4.67692 15.30875 18.86660 -0.011863 0.000332 -0.001858 1.78991 12.70597 18.99523 -0.010775 0.008983 -0.007128 0.25715 4.71041 16.67546 -0.004482 -0.000017 0.006360 3.85037 2.94224 15.33640 -0.002006 -0.006136 0.005091 2.84447 -0.02698 18.99523 -0.010775 0.008983 -0.007128 1.63592 9.80191 10.32934 -0.009288 -0.006586 0.009980 7.75632 10.37812 11.21144 -0.016718 -0.015568 0.013943 3.12316 5.99692 15.61887 -0.012964 0.002103 0.000059 4.70820 19.65109 9.63100 -0.010445 -0.008948 0.001423 2.80936 3.58880 18.37131 -0.014125 -0.008094 -0.012129 0.58136 22.53487 10.32934 -0.009288 -0.006586 0.009980 5.97138 16.21568 15.52368 -0.000843 -0.001674 -0.021401 6.70176 23.11107 11.21144 -0.016718 -0.015568 0.013943 -0.15518 14.92813 14.47774 -0.005375 0.004374 -0.007368 2.06860 18.72988 15.61887 -0.012964 0.002103 0.000059 5.76276 6.91813 9.63100 -0.010445 -0.008948 0.001423 1.75480 16.32176 18.37131 -0.014125 -0.008094 -0.012129 4.51441 11.99071 19.93587 0.008583 0.005765 0.011437 7.02594 3.48273 15.52368 -0.000843 -0.001674 -0.021401 0.89938 2.19517 14.47774 -0.005375 0.004374 -0.007368 3.45985 24.72367 19.93587 0.008583 0.005765 0.011437 ----------------------------------------------------------------------------------- total drift: 0.222476 0.019225 0.084439 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5598299067 eV energy without entropy= -1371.5598299067 energy(sigma->0) = -1371.55982991 d Force = 0.1351188E-03[ 0.122E-03, 0.148E-03] d Energy = 0.2095549E-03-0.744E-04 d Force = 0.1358854E+00[ 0.137E+00, 0.135E+00] d Ewald = 0.1358859E+00-0.466E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3294698E-02 (-0.5744714E-01) number of electron 1119.9999980 magnetization augmentation part 70.0786593 magnetization free energy = -0.135065040113E+04 energy without entropy= -0.135065040113E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1287874E-02 (-0.1455001E-02) number of electron 1119.9999980 magnetization augmentation part 70.0778043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0685 1.0685 free energy = -0.135065168901E+04 energy without entropy= -0.135065168901E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.7963457E-04 (-0.3635819E-04) number of electron 1119.9999980 magnetization augmentation part 70.0778043 magnetization free energy = -0.135065160937E+04 energy without entropy= -0.135065160937E+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 -43.4778 2 -42.8112 3 -43.4778 4 -42.8330 5 -42.9657 6 -42.9575 7 -42.7593 8 -42.8112 9 -42.6093 10 -42.8330 11 -42.9657 12 -43.0121 13 -42.9575 14 -42.7593 15 -42.6093 16 -43.0121 17 -98.1095 18 -98.9010 19 -98.8151 20 -98.1092 21 -98.1095 22 -98.6659 23 -98.8927 24 -98.9010 25 -98.8151 26 -98.1092 27 -98.9252 28 -98.6659 29 -98.8927 30 -98.5767 31 -98.9252 32 -98.5767 33 -77.7130 34 -77.9172 35 -77.9326 36 -77.2667 37 -78.8763 38 -77.7130 39 -78.2170 40 -78.5539 41 -78.3830 42 -78.5344 43 -77.6280 44 -78.4262 45 -78.4837 46 -77.4405 47 -78.5538 48 -78.1097 49 -77.9430 50 -77.9172 51 -78.3954 52 -78.4816 53 -77.9326 54 -78.3466 55 -78.6566 56 -78.4458 57 -78.4019 58 -77.7829 59 -77.2667 60 -77.9840 61 -78.2162 62 -78.7013 63 -78.6917 64 -78.9364 65 -78.5853 66 -78.6381 67 -78.5156 68 -77.9442 69 -78.8763 70 -78.8783 71 -79.3311 72 -78.6616 73 -78.7643 74 -78.8425 75 -78.1660 76 -78.2170 77 -78.5539 78 -78.1727 79 -78.3830 80 -78.5344 81 -77.6280 82 -78.5171 83 -78.4262 84 -78.4837 85 -77.4405 86 -78.4531 87 -78.5538 88 -78.1097 89 -77.9430 90 -78.5622 91 -78.3954 92 -78.4816 93 -78.1790 94 -78.3466 95 -78.6566 96 -78.3091 97 -78.4458 98 -78.4019 99 -77.7829 100 -78.4045 101 -77.9840 102 -78.2162 103 -77.9200 104 -78.7013 105 -78.8896 106 -78.4541 107 -78.5823 108 -78.6917 109 -78.9364 110 -78.5853 111 -78.7142 112 -78.6381 113 -78.5156 114 -77.9442 115 -78.8839 116 -78.8783 117 -79.3311 118 -79.1321 119 -78.6616 120 -78.7643 121 -78.8425 122 -78.6614 123 -78.1660 124 -78.6397 125 -78.1727 126 -78.5171 127 -78.4531 128 -78.5622 129 -78.1790 130 -78.3091 131 -78.4045 132 -77.9200 133 -78.8896 134 -78.4541 135 -78.5823 136 -78.7142 137 -78.8839 138 -79.1321 139 -78.6614 140 -78.6397 141 -42.6169 142 -42.1821 143 -41.9341 144 -42.3723 145 -41.9636 146 -42.1888 147 -41.4012 148 -41.7219 149 -42.4173 150 -42.3577 151 -41.9360 152 -41.9900 153 -41.6850 154 -42.4071 155 -41.8541 156 -41.1612 157 -42.6169 158 -42.1913 159 -42.5628 160 -42.1821 161 -42.1887 162 -42.6987 163 -41.7035 164 -42.1966 165 -42.7921 166 -42.1822 167 -42.2192 168 -41.7543 169 -41.6591 170 -42.2560 171 -41.9341 172 -42.6838 173 -42.3723 174 -42.3871 175 -41.4491 176 -42.7098 177 -42.1480 178 -40.8849 179 -41.9636 180 -42.1888 181 -41.4012 182 -41.7784 183 -41.7219 184 -42.4173 185 -42.3577 186 -42.2599 187 -41.9360 188 -41.9900 189 -41.6850 190 -42.0898 191 -42.4071 192 -41.8541 193 -41.1612 194 -42.3033 195 -42.1913 196 -42.5628 197 -42.5334 198 -42.1887 199 -42.6987 200 -42.7343 201 -41.7035 202 -42.1966 203 -42.7921 204 -42.1861 205 -42.1822 206 -42.2192 207 -41.7543 208 -41.9475 209 -41.6591 210 -42.1978 211 -42.2560 212 -42.1999 213 -42.6838 214 -42.3871 215 -41.4491 216 -42.7098 217 -42.1480 218 -40.8849 219 -41.7784 220 -42.2599 221 -42.0898 222 -42.3033 223 -42.5334 224 -42.7343 225 -42.1861 226 -41.9475 227 -42.1978 228 -42.1999 229 -39.3725 230 -38.6452 231 -38.8593 232 -38.7655 233 -38.7551 234 -39.3725 235 -39.1013 236 -38.6452 237 -38.8080 238 -38.8593 239 -38.7655 240 -38.7551 241 -38.7791 242 -39.1013 243 -38.8080 244 -38.7791 245 -96.6166 246 -96.4665 247 -97.1004 248 -96.7946 249 -96.6861 250 -96.6166 251 -97.4005 252 -96.4665 253 -97.1872 254 -97.1004 255 -96.7946 256 -96.6861 257 -96.1290 258 -97.4005 259 -97.1872 260 -96.1290 E-fermi : -3.4311 XC(G=0): -4.1962 alpha+bet : -3.4415 Fermi energy: -3.4310694860 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0741 2.00000 2 -32.0741 2.00000 3 -31.8190 2.00000 4 -31.8190 2.00000 5 -31.5880 2.00000 6 -31.5880 2.00000 7 -31.5431 2.00000 8 -31.5431 2.00000 9 -31.5111 2.00000 10 -31.5111 2.00000 11 -31.4888 2.00000 12 -31.4888 2.00000 13 -31.4844 2.00000 14 -31.4844 2.00000 15 -31.3668 2.00000 16 -31.3668 2.00000 17 -27.3410 2.00000 18 -27.3410 2.00000 19 -27.3298 2.00000 20 -27.3298 2.00000 21 -27.2696 2.00000 22 -27.2696 2.00000 23 -27.1607 2.00000 24 -27.1607 2.00000 25 -27.0492 2.00000 26 -27.0492 2.00000 27 -26.9707 2.00000 28 -26.9707 2.00000 29 -26.4723 2.00000 30 -26.4723 2.00000 31 -26.4509 2.00000 32 -26.4509 2.00000 33 -23.9577 2.00000 34 -23.9577 2.00000 35 -23.8157 2.00000 36 -23.8157 2.00000 37 -23.7465 2.00000 38 -23.7464 2.00000 39 -23.6612 2.00000 40 -23.6604 2.00000 41 -23.6023 2.00000 42 -23.6017 2.00000 43 -23.5641 2.00000 44 -23.5633 2.00000 45 -23.5109 2.00000 46 -23.5087 2.00000 47 -23.4822 2.00000 48 -23.4807 2.00000 49 -23.4299 2.00000 50 -23.4291 2.00000 51 -23.4104 2.00000 52 -23.4068 2.00000 53 -23.4054 2.00000 54 -23.4053 2.00000 55 -23.3976 2.00000 56 -23.3952 2.00000 57 -23.3298 2.00000 58 -23.3256 2.00000 59 -23.3239 2.00000 60 -23.3193 2.00000 61 -23.2989 2.00000 62 -23.2989 2.00000 63 -23.2942 2.00000 64 -23.2941 2.00000 65 -23.2293 2.00000 66 -23.2287 2.00000 67 -23.2125 2.00000 68 -23.2119 2.00000 69 -23.1389 2.00000 70 -23.1386 2.00000 71 -23.1201 2.00000 72 -23.1176 2.00000 73 -23.1102 2.00000 74 -23.1095 2.00000 75 -23.1055 2.00000 76 -23.1054 2.00000 77 -23.0881 2.00000 78 -23.0877 2.00000 79 -23.0644 2.00000 80 -23.0636 2.00000 81 -23.0590 2.00000 82 -23.0588 2.00000 83 -23.0473 2.00000 84 -23.0470 2.00000 85 -23.0233 2.00000 86 -23.0232 2.00000 87 -23.0138 2.00000 88 -23.0137 2.00000 89 -23.0047 2.00000 90 -23.0043 2.00000 91 -22.9148 2.00000 92 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1.32164 11.70546 13.15284 0.003174 0.013653 -0.011014 7.01244 7.17554 11.23504 0.000430 0.002271 0.005454 0.79153 18.22947 14.11676 -0.004386 -0.010559 0.013113 7.03649 0.45149 20.44935 0.019622 -0.046737 0.003346 7.72672 8.47024 11.81615 0.001371 -0.004967 -0.000136 0.00459 16.93648 13.64005 -0.003673 -0.025270 0.012119 7.52442 1.94201 20.90006 0.005426 0.029349 0.001370 2.67946 7.81580 16.53421 0.003358 0.000410 -0.007559 5.10602 17.60025 8.85236 -0.041124 0.004906 0.003089 2.51376 5.50171 19.72073 0.023349 -0.003684 -0.021964 1.43185 8.07205 17.42354 -0.006505 0.015748 0.010673 6.52658 17.26597 8.32658 0.005503 -0.010027 -0.011639 1.35272 5.31804 20.70771 -0.008748 -0.001543 -0.002366 8.72884 0.37764 10.57779 -0.027817 0.018681 0.017491 7.49811 10.71349 13.39356 -0.008781 0.009066 0.002878 -0.85114 15.01596 11.25066 0.010896 -0.004661 -0.002441 7.15447 0.22089 10.70225 0.020967 -0.005521 -0.001068 5.97075 10.88628 13.56951 -0.005488 0.003179 -0.038623 0.03499 14.15287 12.27469 -0.007660 0.044000 -0.001289 1.06935 8.52691 11.76937 0.002049 0.003323 0.008425 6.69292 17.10166 13.82883 -0.000425 -0.009517 0.016545 0.49800 1.11774 21.15705 0.030002 0.026084 -0.001138 1.27341 8.39095 13.30776 -0.004700 -0.008975 0.001090 6.35675 16.98261 12.30308 -0.003346 -0.008911 -0.009084 0.84883 2.54387 20.60677 0.007403 -0.032299 0.016266 2.26882 8.22595 9.13086 -0.012395 0.022255 -0.011838 3.03560 7.16438 8.25503 0.000050 0.002924 -0.025039 0.57007 24.34224 11.62177 0.003120 0.002988 0.015877 5.78423 14.30384 13.68763 0.012738 -0.016736 0.021585 0.26708 24.43842 13.15284 0.003174 0.013653 -0.011014 6.25676 12.80467 13.82813 0.012970 -0.017290 0.011437 5.01932 19.18379 18.42716 -0.014921 0.025454 -0.004707 -0.02828 21.51628 19.60346 0.015015 0.017026 0.009195 4.74793 20.75769 18.48948 -0.002630 -0.027388 -0.007253 0.16692 19.91672 19.96691 -0.005213 -0.012485 0.012100 5.95788 19.90849 11.23504 0.000430 0.002271 0.005454 1.84609 5.49651 14.11676 -0.004386 -0.010559 0.013113 5.98193 13.18445 20.44935 0.019622 -0.046737 0.003346 0.57610 14.94583 17.73343 0.013120 0.007969 -0.010581 6.67216 21.20320 11.81615 0.001371 -0.004967 -0.000136 1.05914 4.20352 13.64005 -0.003673 -0.025270 0.012119 6.46986 14.67497 20.90006 0.005426 0.029349 0.001370 -0.22974 14.34569 16.49400 0.001749 -0.014787 -0.000512 1.62490 20.54876 16.53421 0.003358 0.000410 -0.007559 6.16058 4.86730 8.85236 -0.041124 0.004906 0.003089 1.45921 18.23466 19.72073 0.023349 -0.003684 -0.021964 4.81639 10.41035 18.27223 -0.000725 0.002937 0.005886 0.37729 20.80501 17.42354 -0.006505 0.015748 0.010673 7.58114 4.53302 8.32658 0.005503 -0.010027 -0.011639 0.29816 18.05100 20.70771 -0.008748 -0.001543 -0.002366 6.27141 9.88110 18.44836 -0.006182 0.017708 -0.010015 6.44356 23.44645 13.39356 -0.008781 0.009066 0.002878 0.20342 2.28300 11.25066 0.010896 -0.004661 -0.002441 -0.52339 11.60499 15.45467 -0.010176 0.022593 -0.018224 4.91619 23.61924 13.56951 -0.005488 0.003179 -0.038623 1.08954 1.41992 12.27469 -0.007660 0.044000 -0.001289 0.57838 12.66199 15.06236 0.012802 0.005801 -0.013209 0.01479 21.25986 11.76937 0.002049 0.003323 0.008425 7.74748 4.36870 13.82883 -0.000425 -0.009517 0.016545 -0.55656 13.85070 21.15705 0.030002 0.026084 -0.001138 6.56191 14.60309 16.73887 0.008086 0.003900 0.005898 0.21885 21.12391 13.30776 -0.004700 -0.008975 0.001090 7.41131 4.24965 12.30308 -0.003346 -0.008911 -0.009084 -0.20572 15.27682 20.60677 0.007403 -0.032299 0.016266 6.17607 13.08846 16.95404 0.008472 -0.014010 0.014275 1.21426 20.95891 9.13086 -0.012395 0.022255 -0.011838 5.03747 17.52585 16.87890 0.009297 -0.004052 0.007738 1.98104 19.89733 8.25503 0.000050 0.002924 -0.025039 3.59420 18.05812 17.21629 0.005993 -0.008346 0.016969 6.83879 1.57088 13.68763 0.012738 -0.016736 0.021585 7.31132 0.07171 13.82813 0.012970 -0.017290 0.011437 6.07388 6.45083 18.42716 -0.014921 0.025454 -0.004707 1.02628 8.78333 19.60346 0.015015 0.017026 0.009195 5.80249 8.02473 18.48948 -0.002630 -0.027388 -0.007253 1.22148 7.18376 19.96691 -0.005213 -0.012485 0.012100 1.63066 2.21288 17.73343 0.013120 0.007969 -0.010581 0.82482 1.61274 16.49400 0.001749 -0.014787 -0.000512 3.76183 23.14331 18.27223 -0.000725 0.002937 0.005886 5.21685 22.61405 18.44836 -0.006182 0.017708 -0.010015 -1.57795 24.33794 15.45467 -0.010176 0.022593 -0.018224 -0.47618 25.39494 15.06236 0.012802 0.005801 -0.013209 7.61647 1.87013 16.73887 0.008086 0.003900 0.005898 7.23063 0.35550 16.95404 0.008472 -0.014010 0.014275 6.09203 4.79290 16.87890 0.009297 -0.004052 0.007738 4.64876 5.32517 17.21629 0.005993 -0.008346 0.016969 -0.65122 7.90738 9.16570 0.007673 -0.002911 0.007613 4.77102 9.90908 10.31845 -0.007761 -0.002828 0.001120 5.83028 6.67268 14.08547 0.000353 -0.006166 -0.008639 1.93369 18.94286 11.28220 -0.001469 0.016068 -0.014190 5.73147 2.57523 18.86730 -0.010699 0.002517 -0.002653 -1.70578 20.64034 9.16570 0.007673 -0.002911 0.007613 -0.79784 17.44323 16.67501 -0.004088 0.000903 0.006636 3.71646 22.64203 10.31845 -0.007761 -0.002828 0.001120 2.79552 15.67484 15.33596 -0.002492 -0.003405 0.004084 4.77572 19.40563 14.08547 0.000353 -0.006166 -0.008639 2.98825 6.20990 11.28220 -0.001469 0.016068 -0.014190 4.67691 15.30819 18.86730 -0.010699 0.002517 -0.002653 1.78997 12.70564 18.99456 -0.009291 0.009447 -0.005191 0.25672 4.71028 16.67501 -0.004088 0.000903 0.006636 3.85008 2.94188 15.33596 -0.002492 -0.003405 0.004084 2.84453 -0.02732 18.99456 -0.009291 0.009447 -0.005191 1.63547 9.80145 10.32968 -0.008399 -0.006172 0.009958 7.75554 10.37754 11.21218 -0.014905 -0.014498 0.012611 3.12296 5.99694 15.61871 -0.012258 0.001166 0.000528 4.70818 19.65141 9.63072 -0.011235 -0.010769 0.001304 2.80960 3.58864 18.37052 -0.015233 -0.007323 -0.010622 0.58091 22.53440 10.32968 -0.008399 -0.006172 0.009958 5.97103 16.21512 15.52343 0.000255 -0.000521 -0.021521 6.70098 23.11049 11.21218 -0.014905 -0.014498 0.012611 -0.15544 14.92713 14.47729 -0.005012 0.005951 -0.006068 2.06841 18.72989 15.61871 -0.012258 0.001166 0.000528 5.76273 6.91845 9.63072 -0.011235 -0.010769 0.001304 1.75504 16.32160 18.37052 -0.015233 -0.007323 -0.010622 4.51495 11.99197 19.93508 0.008880 0.004839 0.012474 7.02559 3.48217 15.52343 0.000255 -0.000521 -0.021521 0.89912 2.19417 14.47729 -0.005012 0.005951 -0.006068 3.46039 24.72493 19.93508 0.008880 0.004839 0.012474 ----------------------------------------------------------------------------------- total drift: 0.158293 0.078656 0.140105 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5633838542 eV energy without entropy= -1371.5633838542 energy(sigma->0) = -1371.56338385 d Force = 0.3490280E-02[ 0.258E-02, 0.440E-02] d Energy = 0.3553947E-02-0.637E-04 d Force =-0.3423065E+01[-0.342E+01,-0.343E+01] d Ewald =-0.3423065E+01-0.618E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003554 1 .order -0.003490 -0.004396 -0.002584 (g-gl).g = 0.127E-01 g.g = 0.156E-01 gl.gl = 0.304E-01 g(Force) = 0.156E-01 g(Stress)= 0.000E+00 ortho = 0.250E-02 gamma = 0.41663 trial = 0.26441 opt step = 0.64154 (harmonic = 0.64154) maximal distance =0.00974431 next E = -1371.565163 (d E = -0.00533) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1068412E-02 (-0.1164393E+00) number of electron 1119.9999981 magnetization augmentation part 70.0829106 magnetization free energy = -0.135065275742E+04 energy without entropy= -0.135065275742E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2526761E-02 (-0.2901997E-02) number of electron 1119.9999981 magnetization augmentation part 70.0815899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0933 1.0933 free energy = -0.135065528418E+04 energy without entropy= -0.135065528418E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1745215E-03 (-0.7777976E-04) number of electron 1119.9999981 magnetization augmentation part 70.0822945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4823 1.0537 1.9109 free energy = -0.135065510966E+04 energy without entropy= -0.135065510966E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3149991E-04 (-0.3802458E-04) number of electron 1119.9999981 magnetization augmentation part 70.0822945 magnetization free energy = -0.135065507816E+04 energy without entropy= -0.135065507816E+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 -43.4713 2 -42.8105 3 -43.4713 4 -42.8307 5 -42.9593 6 -42.9618 7 -42.7583 8 -42.8105 9 -42.6161 10 -42.8307 11 -42.9593 12 -43.0056 13 -42.9618 14 -42.7583 15 -42.6161 16 -43.0056 17 -98.0991 18 -98.9015 19 -98.8090 20 -98.1093 21 -98.0991 22 -98.6576 23 -98.8897 24 -98.9015 25 -98.8090 26 -98.1093 27 -98.9247 28 -98.6576 29 -98.8897 30 -98.5781 31 -98.9247 32 -98.5781 33 -77.6978 34 -77.9190 35 -77.9202 36 -77.2646 37 -78.8746 38 -77.6978 39 -78.2007 40 -78.5441 41 -78.3815 42 -78.5322 43 -77.6374 44 -78.4252 45 -78.4803 46 -77.4398 47 -78.5632 48 -78.0980 49 -77.9356 50 -77.9190 51 -78.3866 52 -78.4815 53 -77.9202 54 -78.3417 55 -78.6511 56 -78.4375 57 -78.4014 58 -77.7913 59 -77.2646 60 -77.9947 61 -78.2213 62 -78.6971 63 -78.6923 64 -78.9377 65 -78.5857 66 -78.6399 67 -78.5076 68 -77.9531 69 -78.8746 70 -78.8704 71 -79.3295 72 -78.6584 73 -78.7651 74 -78.8520 75 -78.1627 76 -78.2007 77 -78.5441 78 -78.1736 79 -78.3815 80 -78.5322 81 -77.6374 82 -78.5086 83 -78.4252 84 -78.4803 85 -77.4398 86 -78.4540 87 -78.5632 88 -78.0980 89 -77.9356 90 -78.5684 91 -78.3866 92 -78.4815 93 -78.1808 94 -78.3417 95 -78.6511 96 -78.2988 97 -78.4375 98 -78.4014 99 -77.7913 100 -78.4116 101 -77.9947 102 -78.2213 103 -77.9257 104 -78.6971 105 -78.8869 106 -78.4583 107 -78.5842 108 -78.6923 109 -78.9377 110 -78.5857 111 -78.7179 112 -78.6399 113 -78.5076 114 -77.9531 115 -78.8858 116 -78.8704 117 -79.3295 118 -79.1306 119 -78.6584 120 -78.7651 121 -78.8520 122 -78.6609 123 -78.1627 124 -78.6428 125 -78.1736 126 -78.5086 127 -78.4540 128 -78.5684 129 -78.1808 130 -78.2988 131 -78.4116 132 -77.9257 133 -78.8869 134 -78.4583 135 -78.5842 136 -78.7179 137 -78.8858 138 -79.1306 139 -78.6609 140 -78.6428 141 -42.6157 142 -42.1804 143 -41.9348 144 -42.3648 145 -41.9719 146 -42.1898 147 -41.4050 148 -41.7254 149 -42.4215 150 -42.3562 151 -41.9408 152 -41.9731 153 -41.6884 154 -42.4093 155 -41.8476 156 -41.1770 157 -42.6157 158 -42.1824 159 -42.5559 160 -42.1804 161 -42.1810 162 -42.6885 163 -41.6944 164 -42.1944 165 -42.8084 166 -42.1830 167 -42.2247 168 -41.7644 169 -41.6567 170 -42.2586 171 -41.9348 172 -42.6746 173 -42.3648 174 -42.3833 175 -41.4521 176 -42.7148 177 -42.1481 178 -40.8819 179 -41.9719 180 -42.1898 181 -41.4050 182 -41.7813 183 -41.7254 184 -42.4215 185 -42.3562 186 -42.2620 187 -41.9408 188 -41.9731 189 -41.6884 190 -42.0984 191 -42.4093 192 -41.8476 193 -41.1770 194 -42.2998 195 -42.1824 196 -42.5559 197 -42.5314 198 -42.1810 199 -42.6885 200 -42.7455 201 -41.6944 202 -42.1944 203 -42.8084 204 -42.1822 205 -42.1830 206 -42.2247 207 -41.7644 208 -41.9493 209 -41.6567 210 -42.1978 211 -42.2586 212 -42.2024 213 -42.6746 214 -42.3833 215 -41.4521 216 -42.7148 217 -42.1481 218 -40.8819 219 -41.7813 220 -42.2620 221 -42.0984 222 -42.2998 223 -42.5314 224 -42.7455 225 -42.1822 226 -41.9493 227 -42.1978 228 -42.2024 229 -39.3690 230 -38.6450 231 -38.8604 232 -38.7662 233 -38.7581 234 -39.3690 235 -39.1050 236 -38.6450 237 -38.8112 238 -38.8604 239 -38.7662 240 -38.7581 241 -38.7832 242 -39.1050 243 -38.8112 244 -38.7832 245 -96.6169 246 -96.4656 247 -97.1006 248 -96.7920 249 -96.6920 250 -96.6169 251 -97.4050 252 -96.4656 253 -97.1915 254 -97.1006 255 -96.7920 256 -96.6920 257 -96.1325 258 -97.4050 259 -97.1915 260 -96.1325 E-fermi : -3.4335 XC(G=0): -4.1959 alpha+bet : -3.4415 Fermi energy: -3.4335018860 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0706 2.00000 2 -32.0706 2.00000 3 -31.8226 2.00000 4 -31.8226 2.00000 5 -31.5890 2.00000 6 -31.5890 2.00000 7 -31.5463 2.00000 8 -31.5463 2.00000 9 -31.5151 2.00000 10 -31.5151 2.00000 11 -31.4894 2.00000 12 -31.4894 2.00000 13 -31.4873 2.00000 14 -31.4873 2.00000 15 -31.3666 2.00000 16 -31.3666 2.00000 17 -27.3435 2.00000 18 -27.3435 2.00000 19 -27.3281 2.00000 20 -27.3281 2.00000 21 -27.2714 2.00000 22 -27.2714 2.00000 23 -27.1600 2.00000 24 -27.1600 2.00000 25 -27.0501 2.00000 26 -27.0500 2.00000 27 -26.9688 2.00000 28 -26.9688 2.00000 29 -26.4798 2.00000 30 -26.4798 2.00000 31 -26.4510 2.00000 32 -26.4510 2.00000 33 -23.9527 2.00000 34 -23.9527 2.00000 35 -23.8182 2.00000 36 -23.8182 2.00000 37 -23.7412 2.00000 38 -23.7411 2.00000 39 -23.6636 2.00000 40 -23.6628 2.00000 41 -23.6037 2.00000 42 -23.6031 2.00000 43 -23.5745 2.00000 44 -23.5736 2.00000 45 -23.5099 2.00000 46 -23.5077 2.00000 47 -23.4822 2.00000 48 -23.4807 2.00000 49 -23.4298 2.00000 50 -23.4291 2.00000 51 -23.4117 2.00000 52 -23.4069 2.00000 53 -23.4037 2.00000 54 -23.4014 2.00000 55 -23.3975 2.00000 56 -23.3962 2.00000 57 -23.3275 2.00000 58 -23.3234 2.00000 59 -23.3216 2.00000 60 -23.3171 2.00000 61 -23.2997 2.00000 62 -23.2996 2.00000 63 -23.2849 2.00000 64 -23.2848 2.00000 65 -23.2312 2.00000 66 -23.2306 2.00000 67 -23.2142 2.00000 68 -23.2136 2.00000 69 -23.1408 2.00000 70 -23.1405 2.00000 71 -23.1200 2.00000 72 -23.1176 2.00000 73 -23.1050 2.00000 74 -23.1048 2.00000 75 -23.1007 2.00000 76 -23.1002 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0.023175 0.015054 7.49719 10.71226 13.39338 -0.014689 0.012497 0.008540 -0.85080 15.01799 11.25147 0.025369 -0.016183 -0.003913 7.15415 0.22027 10.70008 0.025328 0.004010 -0.006240 5.97017 10.88670 13.57035 -0.011031 0.001249 -0.038367 0.03518 14.15860 12.27864 -0.007516 0.044264 -0.006297 1.06911 8.52712 11.76937 -0.001221 -0.007859 0.020672 6.69333 17.10092 13.82912 0.001385 -0.002763 0.002436 0.50111 1.11928 21.15692 0.019064 0.010189 0.014228 1.27310 8.39048 13.30778 -0.002146 -0.002721 0.013078 6.35692 16.98242 12.30344 -0.017998 -0.024937 -0.027347 0.85062 2.54434 20.60622 0.011206 -0.039314 0.008314 2.26766 8.22555 9.12998 -0.014978 0.016658 -0.013943 3.03258 7.16479 8.25230 0.013173 -0.000772 -0.035712 0.56906 24.34226 11.62375 0.007916 0.006255 0.008935 5.78553 14.30371 13.68933 0.009962 -0.042153 0.011390 0.26724 24.43973 13.15423 0.010137 0.023988 -0.017037 6.25891 12.80393 13.82534 0.017027 -0.022266 0.017547 5.01867 19.18425 18.42778 -0.006975 0.025832 0.001424 -0.02850 21.51591 19.60418 0.021791 0.026729 0.009597 4.74700 20.75731 18.48868 0.006602 -0.027637 0.001334 0.16674 19.91575 19.96782 -0.013659 0.001487 0.004516 5.95847 19.90801 11.23497 -0.018078 -0.006233 -0.012642 1.84583 5.49550 14.11723 -0.001657 -0.008730 0.015204 5.98284 13.18587 20.44952 0.017160 -0.044150 0.006609 0.57645 14.94559 17.73274 0.010465 0.003465 -0.012070 6.67193 21.20222 11.81606 0.002151 0.006529 0.000327 1.05887 4.20282 13.63990 -0.004132 -0.032927 0.014038 6.47208 14.67654 20.90093 -0.001976 0.032468 0.003030 -0.22987 14.34474 16.49372 0.003189 -0.017181 0.007680 1.62502 20.54921 16.53431 0.007902 -0.007798 -0.013429 6.15906 4.86737 8.85319 -0.010848 -0.022539 -0.012940 1.46056 18.23524 19.72045 0.011536 0.010533 -0.005868 4.81650 10.41064 18.27168 -0.019579 0.017150 0.014169 0.37808 20.80517 17.42495 0.002524 0.020270 0.007456 7.58103 4.53304 8.32655 0.010223 0.001659 -0.011388 0.30020 18.05052 20.70775 -0.022517 -0.008705 0.003367 6.27125 9.88187 18.44897 -0.029475 0.012504 -0.026458 6.44263 23.44521 13.39338 -0.014689 0.012497 0.008540 0.20376 2.28504 11.25147 0.025369 -0.016183 -0.003913 -0.52406 11.60332 15.45239 -0.009334 0.021353 -0.017387 4.91561 23.61965 13.57035 -0.011031 0.001249 -0.038367 1.08974 1.42565 12.27864 -0.007516 0.044264 -0.006297 0.57651 12.66072 15.06101 0.021770 0.046516 -0.013028 0.01456 21.26008 11.76937 -0.001221 -0.007859 0.020672 7.74789 4.36797 13.82912 0.001385 -0.002763 0.002436 -0.55345 13.85224 21.15692 0.019064 0.010189 0.014228 6.56158 14.60370 16.73924 0.008196 -0.010330 0.013133 0.21854 21.12343 13.30778 -0.002146 -0.002721 0.013078 7.41148 4.24947 12.30344 -0.017998 -0.024937 -0.027347 -0.20394 15.27730 20.60622 0.011206 -0.039314 0.008314 6.17649 13.08855 16.95406 -0.002451 -0.030244 0.003169 1.21310 20.95850 9.12998 -0.014978 0.016658 -0.013943 5.03777 17.52524 16.87916 0.001424 0.000777 0.015944 1.97802 19.89775 8.25230 0.013173 -0.000772 -0.035712 3.59407 18.05672 17.21755 0.010418 -0.009499 0.017330 6.84009 1.57075 13.68933 0.009962 -0.042153 0.011390 7.31347 0.07098 13.82534 0.017027 -0.022266 0.017547 6.07323 6.45129 18.42778 -0.006975 0.025832 0.001424 1.02606 8.78295 19.60418 0.021791 0.026729 0.009597 5.80155 8.02436 18.48868 0.006602 -0.027637 0.001334 1.22130 7.18280 19.96782 -0.013659 0.001487 0.004516 1.63101 2.21263 17.73274 0.010465 0.003465 -0.012070 0.82469 1.61179 16.49372 0.003189 -0.017181 0.007680 3.76194 23.14360 18.27168 -0.019579 0.017150 0.014169 5.21670 22.61483 18.44897 -0.029475 0.012504 -0.026458 -1.57862 24.33628 15.45239 -0.009334 0.021353 -0.017387 -0.47805 25.39368 15.06101 0.021770 0.046516 -0.013028 7.61614 1.87074 16.73924 0.008196 -0.010330 0.013133 7.23105 0.35560 16.95406 -0.002451 -0.030244 0.003169 6.09233 4.79228 16.87916 0.001424 0.000777 0.015944 4.64863 5.32376 17.21755 0.010418 -0.009499 0.017330 -0.65287 7.90795 9.16642 0.008522 -0.004315 0.006131 4.77034 9.90873 10.31897 -0.009668 -0.001525 0.001814 5.83025 6.67250 14.08545 0.001719 -0.003970 -0.008025 1.93367 18.94365 11.28146 -0.000964 0.015024 -0.017032 5.73147 2.57443 18.86830 -0.009930 0.004300 -0.001717 -1.70743 20.64091 9.16642 0.008522 -0.004315 0.006131 -0.79846 17.44304 16.67438 -0.003878 0.002104 0.006574 3.71578 22.64169 10.31897 -0.009668 -0.001525 0.001814 2.79509 15.67432 15.33532 -0.004555 -0.001301 0.002594 4.77569 19.40546 14.08545 0.001719 -0.003970 -0.008025 2.98823 6.21069 11.28146 -0.000964 0.015024 -0.017032 4.67691 15.30738 18.86830 -0.009930 0.004300 -0.001717 1.79005 12.70516 18.99359 -0.006267 0.009305 -0.006116 0.25610 4.71009 16.67438 -0.003878 0.002104 0.006574 3.84965 2.94136 15.33532 -0.004555 -0.001301 0.002594 2.84461 -0.02779 18.99359 -0.006267 0.009305 -0.006116 1.63483 9.80079 10.33016 -0.007495 -0.005678 0.010787 7.75443 10.37671 11.21323 -0.013565 -0.012524 0.010564 3.12269 5.99696 15.61848 -0.011902 -0.000051 0.001435 4.70815 19.65186 9.63033 -0.013481 -0.011150 0.001761 2.80994 3.58842 18.36941 -0.016843 -0.005438 -0.008534 0.58027 22.53375 10.33016 -0.007495 -0.005678 0.010787 5.97054 16.21432 15.52306 0.000474 0.001375 -0.020935 6.69987 23.10966 11.21323 -0.013565 -0.012524 0.010564 -0.15581 14.92570 14.47665 -0.005500 0.007920 -0.003410 2.06813 18.72991 15.61848 -0.011902 -0.000051 0.001435 5.76271 6.91890 9.63033 -0.013481 -0.011150 0.001761 1.75538 16.32137 18.36941 -0.016843 -0.005438 -0.008534 4.51572 11.99377 19.93395 0.008951 0.005470 0.014194 7.02510 3.48137 15.52306 0.000474 0.001375 -0.020935 0.89875 2.19275 14.47665 -0.005500 0.007920 -0.003410 3.46116 24.72672 19.93395 0.008951 0.005470 0.014194 ----------------------------------------------------------------------------------- total drift: 0.212969 0.012266 0.118994 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5654812641 eV energy without entropy= -1371.5654812641 energy(sigma->0) = -1371.56548126 d Force = 0.1865958E-02[ 0.459E-04, 0.369E-02] d Energy = 0.2097410E-02-0.231E-03 d Force =-0.4868620E+01[-0.486E+01,-0.488E+01] d Ewald =-0.4868616E+01-0.370E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2969619E-02 (-0.4583734E-01) number of electron 1119.9999980 magnetization augmentation part 70.0819702 magnetization free energy = -0.135065807928E+04 energy without entropy= -0.135065807928E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.9772119E-03 (-0.1107357E-02) number of electron 1119.9999980 magnetization augmentation part 70.0820759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9490 0.9490 free energy = -0.135065905649E+04 energy without entropy= -0.135065905649E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.4500285E-04 (-0.2307556E-04) number of electron 1119.9999980 magnetization augmentation part 70.0820759 magnetization free energy = -0.135065901149E+04 energy without entropy= -0.135065901149E+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 -43.4691 2 -42.8101 3 -43.4691 4 -42.8304 5 -42.9589 6 -42.9631 7 -42.7570 8 -42.8101 9 -42.6176 10 -42.8304 11 -42.9589 12 -43.0055 13 -42.9631 14 -42.7570 15 -42.6176 16 -43.0055 17 -98.0985 18 -98.9008 19 -98.8080 20 -98.1113 21 -98.0985 22 -98.6578 23 -98.8886 24 -98.9008 25 -98.8080 26 -98.1113 27 -98.9260 28 -98.6578 29 -98.8886 30 -98.5778 31 -98.9260 32 -98.5778 33 -77.6961 34 -77.9159 35 -77.9228 36 -77.2577 37 -78.8769 38 -77.6961 39 -78.2016 40 -78.5454 41 -78.3803 42 -78.5313 43 -77.6349 44 -78.4221 45 -78.4731 46 -77.4385 47 -78.5612 48 -78.1017 49 -77.9413 50 -77.9159 51 -78.3867 52 -78.4766 53 -77.9228 54 -78.3399 55 -78.6519 56 -78.4423 57 -78.3999 58 -77.7930 59 -77.2577 60 -77.9911 61 -78.2183 62 -78.6969 63 -78.6936 64 -78.9359 65 -78.5862 66 -78.6420 67 -78.5042 68 -77.9570 69 -78.8769 70 -78.8695 71 -79.3262 72 -78.6560 73 -78.7655 74 -78.8591 75 -78.1638 76 -78.2016 77 -78.5454 78 -78.1722 79 -78.3803 80 -78.5313 81 -77.6349 82 -78.5089 83 -78.4221 84 -78.4731 85 -77.4385 86 -78.4536 87 -78.5612 88 -78.1017 89 -77.9413 90 -78.5682 91 -78.3867 92 -78.4766 93 -78.1813 94 -78.3399 95 -78.6519 96 -78.3009 97 -78.4423 98 -78.3999 99 -77.7930 100 -78.4132 101 -77.9911 102 -78.2183 103 -77.9255 104 -78.6969 105 -78.8844 106 -78.4621 107 -78.5817 108 -78.6936 109 -78.9359 110 -78.5862 111 -78.7191 112 -78.6420 113 -78.5042 114 -77.9570 115 -78.8885 116 -78.8695 117 -79.3262 118 -79.1320 119 -78.6560 120 -78.7655 121 -78.8591 122 -78.6592 123 -78.1638 124 -78.6430 125 -78.1722 126 -78.5089 127 -78.4536 128 -78.5682 129 -78.1813 130 -78.3009 131 -78.4132 132 -77.9255 133 -78.8844 134 -78.4621 135 -78.5817 136 -78.7191 137 -78.8885 138 -79.1320 139 -78.6592 140 -78.6430 141 -42.6195 142 -42.1822 143 -41.9356 144 -42.3664 145 -41.9716 146 -42.1882 147 -41.4029 148 -41.7252 149 -42.4193 150 -42.3517 151 -41.9407 152 -41.9723 153 -41.6877 154 -42.4108 155 -41.8462 156 -41.1733 157 -42.6195 158 -42.1813 159 -42.5583 160 -42.1822 161 -42.1770 162 -42.6885 163 -41.6926 164 -42.1948 165 -42.8116 166 -42.1823 167 -42.2200 168 -41.7732 169 -41.6521 170 -42.2541 171 -41.9356 172 -42.6756 173 -42.3664 174 -42.3766 175 -41.4563 176 -42.7131 177 -42.1503 178 -40.8809 179 -41.9716 180 -42.1882 181 -41.4029 182 -41.7818 183 -41.7252 184 -42.4193 185 -42.3517 186 -42.2639 187 -41.9407 188 -41.9723 189 -41.6877 190 -42.0990 191 -42.4108 192 -41.8462 193 -41.1733 194 -42.3034 195 -42.1813 196 -42.5583 197 -42.5306 198 -42.1770 199 -42.6885 200 -42.7400 201 -41.6926 202 -42.1948 203 -42.8116 204 -42.1834 205 -42.1823 206 -42.2200 207 -41.7732 208 -41.9489 209 -41.6521 210 -42.1991 211 -42.2541 212 -42.2053 213 -42.6756 214 -42.3766 215 -41.4563 216 -42.7131 217 -42.1503 218 -40.8809 219 -41.7818 220 -42.2639 221 -42.0990 222 -42.3034 223 -42.5306 224 -42.7400 225 -42.1834 226 -41.9489 227 -42.1991 228 -42.2053 229 -39.3678 230 -38.6439 231 -38.8600 232 -38.7651 233 -38.7592 234 -39.3678 235 -39.1061 236 -38.6439 237 -38.8115 238 -38.8600 239 -38.7651 240 -38.7592 241 -38.7848 242 -39.1061 243 -38.8115 244 -38.7848 245 -96.6153 246 -96.4646 247 -97.1000 248 -96.7911 249 -96.6936 250 -96.6153 251 -97.4055 252 -96.4646 253 -97.1948 254 -97.1000 255 -96.7911 256 -96.6936 257 -96.1337 258 -97.4055 259 -97.1948 260 -96.1337 E-fermi : -3.4332 XC(G=0): -4.1953 alpha+bet : -3.4415 Fermi energy: -3.4332114961 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0694 2.00000 2 -32.0694 2.00000 3 -31.8238 2.00000 4 -31.8238 2.00000 5 -31.5886 2.00000 6 -31.5886 2.00000 7 -31.5467 2.00000 8 -31.5467 2.00000 9 -31.5168 2.00000 10 -31.5168 2.00000 11 -31.4884 2.00000 12 -31.4884 2.00000 13 -31.4883 2.00000 14 -31.4883 2.00000 15 -31.3656 2.00000 16 -31.3656 2.00000 17 -27.3442 2.00000 18 -27.3442 2.00000 19 -27.3253 2.00000 20 -27.3253 2.00000 21 -27.2717 2.00000 22 -27.2717 2.00000 23 -27.1592 2.00000 24 -27.1592 2.00000 25 -27.0494 2.00000 26 -27.0494 2.00000 27 -26.9677 2.00000 28 -26.9677 2.00000 29 -26.4821 2.00000 30 -26.4821 2.00000 31 -26.4515 2.00000 32 -26.4515 2.00000 33 -23.9529 2.00000 34 -23.9529 2.00000 35 -23.8172 2.00000 36 -23.8172 2.00000 37 -23.7393 2.00000 38 -23.7392 2.00000 39 -23.6661 2.00000 40 -23.6652 2.00000 41 -23.6022 2.00000 42 -23.6016 2.00000 43 -23.5812 2.00000 44 -23.5803 2.00000 45 -23.5110 2.00000 46 -23.5089 2.00000 47 -23.4826 2.00000 48 -23.4813 2.00000 49 -23.4301 2.00000 50 -23.4294 2.00000 51 -23.4128 2.00000 52 -23.4080 2.00000 53 -23.4032 2.00000 54 -23.4004 2.00000 55 -23.3969 2.00000 56 -23.3962 2.00000 57 -23.3274 2.00000 58 -23.3228 2.00000 59 -23.3222 2.00000 60 -23.3173 2.00000 61 -23.2999 2.00000 62 -23.2998 2.00000 63 -23.2828 2.00000 64 -23.2827 2.00000 65 -23.2306 2.00000 66 -23.2300 2.00000 67 -23.2135 2.00000 68 -23.2130 2.00000 69 -23.1394 2.00000 70 -23.1393 2.00000 71 -23.1202 2.00000 72 -23.1178 2.00000 73 -23.1030 2.00000 74 -23.1027 2.00000 75 -23.0999 2.00000 76 -23.0995 2.00000 77 -23.0838 2.00000 78 -23.0830 2.00000 79 -23.0755 2.00000 80 -23.0738 2.00000 81 -23.0605 2.00000 82 -23.0602 2.00000 83 -23.0497 2.00000 84 -23.0492 2.00000 85 -23.0187 2.00000 86 -23.0185 2.00000 87 -23.0145 2.00000 88 -23.0142 2.00000 89 -23.0053 2.00000 90 -23.0053 2.00000 91 -22.9111 2.00000 92 -22.9111 2.00000 93 -22.8928 2.00000 94 -22.8926 2.00000 95 -22.8686 2.00000 96 -22.8686 2.00000 97 -22.8270 2.00000 98 -22.8268 2.00000 99 -22.8248 2.00000 100 -22.8246 2.00000 101 -22.8134 2.00000 102 -22.8132 2.00000 103 -22.7738 2.00000 104 -22.7737 2.00000 105 -22.7535 2.00000 106 -22.7534 2.00000 107 -22.7351 2.00000 108 -22.7351 2.00000 109 -22.6780 2.00000 110 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-0.014511 2.51599 5.50270 19.72024 0.004807 0.019117 0.003372 1.43312 8.07246 17.42582 0.001383 0.017972 0.008259 6.52649 17.26601 8.32645 0.008551 0.009746 -0.009852 1.35577 5.31722 20.70779 -0.016060 0.001314 0.000746 8.72752 0.38050 10.58147 -0.014530 0.018420 0.017313 7.49654 10.71164 13.39334 -0.010163 0.011396 0.005831 -0.85042 15.01905 11.25191 0.017754 -0.010058 -0.004558 7.15416 0.21995 10.69877 0.020051 0.003128 -0.004630 5.96974 10.88695 13.57054 -0.005853 0.000817 -0.033004 0.03524 14.16226 12.28088 -0.007380 0.041778 -0.002576 1.06897 8.52719 11.76953 -0.001081 -0.007768 0.020137 6.69358 17.10048 13.82930 0.001407 -0.002348 0.001887 0.50306 1.12025 21.15695 0.018338 0.005070 0.013929 1.27291 8.39018 13.30790 -0.001091 -0.001726 0.015008 6.35688 16.98212 12.30344 -0.011715 -0.017821 -0.017937 0.85175 2.54432 20.60596 0.010937 -0.023660 0.006032 2.26687 8.22544 9.12937 -0.017512 0.006634 -0.015950 3.03093 7.16502 8.25045 0.003517 -0.001633 -0.029170 0.56853 24.34231 11.62496 0.009676 0.003716 0.001008 5.78636 14.30331 13.69040 0.009978 -0.034696 0.014625 0.26741 24.44068 13.15490 0.007395 0.020894 -0.008374 6.26029 12.80333 13.82386 0.007211 -0.012857 0.010527 5.01824 19.18471 18.42815 -0.004338 0.018268 0.002422 -0.02847 21.51589 19.60468 0.020536 0.021090 0.011020 4.74650 20.75689 18.48822 0.009057 -0.022167 0.004859 0.16654 19.91521 19.96838 -0.012226 0.006340 0.001391 5.95867 19.90769 11.23484 -0.017358 -0.007383 -0.010170 1.84567 5.49484 14.11762 -0.001333 -0.008327 0.014015 5.98350 13.18636 20.44966 0.020227 -0.038287 0.008774 0.57674 14.94547 17.73224 0.009208 0.001636 -0.012516 6.67182 21.20170 11.81601 0.003422 0.008493 0.002400 1.05868 4.20217 13.63991 -0.002317 -0.023594 0.011997 6.47334 14.67770 20.90146 0.000233 0.016785 -0.004509 -0.22992 14.34406 16.49362 0.003279 -0.017312 0.008697 1.62515 20.54941 16.53426 0.005108 -0.006478 -0.010781 6.15810 4.86723 8.85357 -0.004682 -0.017937 -0.014511 1.46143 18.23566 19.72024 0.004807 0.019117 0.003372 4.81640 10.41094 18.27146 -0.017547 0.013187 0.012761 0.37856 20.80542 17.42582 0.001383 0.017972 0.008259 7.58105 4.53306 8.32645 0.008551 0.009746 -0.009852 0.30121 18.05017 20.70779 -0.016060 0.001314 0.000746 6.27094 9.88242 18.44912 -0.023803 0.010407 -0.021080 6.44198 23.44459 13.39334 -0.010163 0.011396 0.005831 0.20414 2.28610 11.25191 0.017754 -0.010058 -0.004558 -0.52452 11.60252 15.45093 -0.005766 0.018562 -0.017449 4.91519 23.61990 13.57054 -0.005853 0.000817 -0.033004 1.08980 1.42931 12.28088 -0.007380 0.041778 -0.002576 0.57559 12.66035 15.06013 0.021251 0.032239 -0.012953 0.01441 21.26014 11.76953 -0.001081 -0.007768 0.020137 7.74814 4.36753 13.82930 0.001407 -0.002348 0.001887 -0.55150 13.85321 21.15695 0.018338 0.005070 0.013929 6.56146 14.60397 16.73956 0.006522 -0.008741 0.008566 0.21835 21.12314 13.30790 -0.001091 -0.001726 0.015008 7.41144 4.24917 12.30344 -0.011715 -0.017821 -0.017937 -0.20281 15.27727 20.60596 0.010937 -0.023660 0.006032 6.17671 13.08838 16.95410 -0.001673 -0.026942 0.002502 1.21231 20.95839 9.12937 -0.017512 0.006634 -0.015950 5.03796 17.52489 16.87944 0.000026 0.000810 0.014838 1.97637 19.89798 8.25045 0.003517 -0.001633 -0.029170 3.59407 18.05583 17.21842 0.005238 -0.009255 0.013019 6.84092 1.57036 13.69040 0.009978 -0.034696 0.014625 7.31485 0.07038 13.82386 0.007211 -0.012857 0.010527 6.07280 6.45176 18.42815 -0.004338 0.018268 0.002422 1.02609 8.78294 19.60468 0.020536 0.021090 0.011020 5.80106 8.02393 18.48822 0.009057 -0.022167 0.004859 1.22109 7.18225 19.96838 -0.012226 0.006340 0.001391 1.63130 2.21252 17.73224 0.009208 0.001636 -0.012516 0.82464 1.61110 16.49362 0.003279 -0.017312 0.008697 3.76185 23.14390 18.27146 -0.017547 0.013187 0.012761 5.21638 22.61537 18.44912 -0.023803 0.010407 -0.021080 -1.57908 24.33547 15.45093 -0.005766 0.018562 -0.017449 -0.47897 25.39330 15.06013 0.021251 0.032239 -0.012953 7.61601 1.87102 16.73956 0.006522 -0.008741 0.008566 7.23127 0.35542 16.95410 -0.001673 -0.026942 0.002502 6.09252 4.79193 16.87944 0.000026 0.000810 0.014838 4.64863 5.32288 17.21842 0.005238 -0.009255 0.013019 -0.65376 7.90825 9.16688 0.010646 -0.004844 0.006918 4.76987 9.90852 10.31929 -0.011657 -0.000589 0.002199 5.83025 6.67237 14.08537 0.000913 -0.004422 -0.008268 1.93365 18.94422 11.28089 -0.000192 0.015113 -0.016423 5.73139 2.57399 18.86886 -0.008645 0.002918 -0.000727 -1.70832 20.64120 9.16688 0.010646 -0.004844 0.006918 -0.79884 17.44295 16.67406 -0.003348 0.002527 0.006766 3.71531 22.64148 10.31929 -0.011657 -0.000589 0.002199 2.79481 15.67401 15.33497 -0.003863 -0.000028 0.001061 4.77569 19.40533 14.08537 0.000913 -0.004422 -0.008268 2.98821 6.21126 11.28089 -0.000192 0.015113 -0.016423 4.67683 15.30695 18.86886 -0.008645 0.002918 -0.000727 1.79005 12.70496 18.99298 -0.005293 0.008562 -0.006380 0.25572 4.70999 16.67406 -0.003348 0.002527 0.006766 3.84937 2.94106 15.33497 -0.003863 -0.000028 0.001061 2.84461 -0.02800 18.99298 -0.005293 0.008562 -0.006380 1.63441 9.80037 10.33052 -0.007346 -0.006076 0.010862 7.75368 10.37613 11.21393 -0.013401 -0.012739 0.010523 3.12244 5.99697 15.61836 -0.011820 -0.000469 0.002132 4.70803 19.65203 9.63012 -0.013410 -0.010062 0.003156 2.81001 3.58825 18.36869 -0.016684 -0.004545 -0.007648 0.57985 22.53332 10.33052 -0.007346 -0.006076 0.010862 5.97026 16.21387 15.52269 0.000429 0.001491 -0.019909 6.69912 23.10909 11.21393 -0.013401 -0.012739 0.010523 -0.15607 14.92493 14.47625 -0.005591 0.006367 -0.002819 2.06788 18.72992 15.61836 -0.011820 -0.000469 0.002132 5.76259 6.91908 9.63012 -0.013410 -0.010062 0.003156 1.75545 16.32120 18.36869 -0.016684 -0.004545 -0.007648 4.51624 11.99485 19.93340 0.010012 0.006627 0.013945 7.02482 3.48091 15.52269 0.000429 0.001491 -0.019909 0.89849 2.19198 14.47625 -0.005591 0.006367 -0.002819 3.46168 24.72781 19.93340 0.010012 0.006627 0.013945 ----------------------------------------------------------------------------------- total drift: 0.177270 0.037252 0.009556 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5687108279 eV energy without entropy= -1371.5687108279 energy(sigma->0) = -1371.56871083 d Force = 0.3102298E-02[ 0.284E-02, 0.337E-02] d Energy = 0.3229564E-02-0.127E-03 d Force =-0.2581175E+01[-0.258E+01,-0.259E+01] d Ewald =-0.2581178E+01 0.285E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003230 1 .order -0.003102 -0.003368 -0.002836 (g-gl).g = 0.215E-01 g.g = 0.211E-01 gl.gl = 0.156E-01 g(Force) = 0.211E-01 g(Stress)= 0.000E+00 ortho = 0.122E-03 gamma = 1.38133 trial = 0.15835 opt step = 0.63339 (harmonic = 1.00200) maximal distance =0.01464166 next E = -1371.576139 (d E = -0.01066) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7318556E-03 (-0.4089136E+00) number of electron 1119.9999974 magnetization augmentation part 70.0806182 magnetization free energy = -0.135065832463E+04 energy without entropy= -0.135065832463E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8499417E-02 (-0.9528866E-02) number of electron 1119.9999974 magnetization augmentation part 70.0817237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9496 0.9496 free energy = -0.135066682405E+04 energy without entropy= -0.135066682405E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4152106E-03 (-0.2090275E-03) number of electron 1119.9999974 magnetization augmentation part 70.0810555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 1.0585 1.7267 free energy = -0.135066640884E+04 energy without entropy= -0.135066640884E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.8871335E-04 (-0.1352798E-03) number of electron 1119.9999974 magnetization augmentation part 70.0804218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 2.0798 0.9461 0.9461 free energy = -0.135066632013E+04 energy without entropy= -0.135066632013E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.7436305E-05 (-0.2271235E-04) number of electron 1119.9999974 magnetization augmentation part 70.0804218 magnetization free energy = -0.135066632756E+04 energy without entropy= -0.135066632756E+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 -43.4631 2 -42.8083 3 -43.4631 4 -42.8318 5 -42.9641 6 -42.9669 7 -42.7525 8 -42.8083 9 -42.6200 10 -42.8318 11 -42.9641 12 -43.0110 13 -42.9669 14 -42.7525 15 -42.6200 16 -43.0110 17 -98.0920 18 -98.9016 19 -98.8037 20 -98.1129 21 -98.0920 22 -98.6545 23 -98.8856 24 -98.9016 25 -98.8037 26 -98.1129 27 -98.9267 28 -98.6545 29 -98.8856 30 -98.5819 31 -98.9267 32 -98.5819 33 -77.6993 34 -77.9164 35 -77.9190 36 -77.2389 37 -78.8839 38 -77.6993 39 -78.2040 40 -78.5501 41 -78.3876 42 -78.5296 43 -77.6215 44 -78.4176 45 -78.4599 46 -77.4441 47 -78.5539 48 -78.1035 49 -77.9543 50 -77.9164 51 -78.3898 52 -78.4649 53 -77.9190 54 -78.3373 55 -78.6551 56 -78.4485 57 -78.3976 58 -77.7978 59 -77.2389 60 -77.9761 61 -78.2050 62 -78.6920 63 -78.6921 64 -78.9313 65 -78.5825 66 -78.6461 67 -78.5004 68 -77.9596 69 -78.8839 70 -78.8671 71 -79.3263 72 -78.6475 73 -78.7644 74 -78.8714 75 -78.1589 76 -78.2040 77 -78.5501 78 -78.1815 79 -78.3876 80 -78.5296 81 -77.6215 82 -78.5102 83 -78.4176 84 -78.4599 85 -77.4441 86 -78.4593 87 -78.5539 88 -78.1035 89 -77.9543 90 -78.5680 91 -78.3898 92 -78.4649 93 -78.1787 94 -78.3373 95 -78.6551 96 -78.3087 97 -78.4485 98 -78.3976 99 -77.7978 100 -78.4139 101 -77.9761 102 -78.2050 103 -77.9225 104 -78.6920 105 -78.8807 106 -78.4719 107 -78.5783 108 -78.6921 109 -78.9313 110 -78.5825 111 -78.7200 112 -78.6461 113 -78.5004 114 -77.9596 115 -78.8987 116 -78.8671 117 -79.3263 118 -79.1302 119 -78.6475 120 -78.7644 121 -78.8714 122 -78.6580 123 -78.1589 124 -78.6465 125 -78.1815 126 -78.5102 127 -78.4593 128 -78.5680 129 -78.1787 130 -78.3087 131 -78.4139 132 -77.9225 133 -78.8807 134 -78.4719 135 -78.5783 136 -78.7200 137 -78.8987 138 -79.1302 139 -78.6580 140 -78.6465 141 -42.6361 142 -42.1928 143 -41.9413 144 -42.3676 145 -41.9697 146 -42.1811 147 -41.3995 148 -41.7246 149 -42.4098 150 -42.3334 151 -41.9413 152 -41.9697 153 -41.6829 154 -42.4163 155 -41.8449 156 -41.1626 157 -42.6361 158 -42.1804 159 -42.5654 160 -42.1928 161 -42.1678 162 -42.6799 163 -41.6836 164 -42.1931 165 -42.8272 166 -42.1787 167 -42.2078 168 -41.7936 169 -41.6406 170 -42.2437 171 -41.9413 172 -42.6759 173 -42.3676 174 -42.3584 175 -41.4709 176 -42.7084 177 -42.1573 178 -40.8740 179 -41.9697 180 -42.1811 181 -41.3995 182 -41.7809 183 -41.7246 184 -42.4098 185 -42.3334 186 -42.2682 187 -41.9413 188 -41.9697 189 -41.6829 190 -42.1049 191 -42.4163 192 -41.8449 193 -41.1626 194 -42.3164 195 -42.1804 196 -42.5654 197 -42.5298 198 -42.1678 199 -42.6799 200 -42.7295 201 -41.6836 202 -42.1931 203 -42.8272 204 -42.1855 205 -42.1787 206 -42.2078 207 -41.7936 208 -41.9497 209 -41.6406 210 -42.2030 211 -42.2437 212 -42.2153 213 -42.6759 214 -42.3584 215 -41.4709 216 -42.7084 217 -42.1573 218 -40.8740 219 -41.7809 220 -42.2682 221 -42.1049 222 -42.3164 223 -42.5298 224 -42.7295 225 -42.1855 226 -41.9497 227 -42.2030 228 -42.2153 229 -39.3640 230 -38.6387 231 -38.8561 232 -38.7578 233 -38.7620 234 -39.3640 235 -39.1078 236 -38.6387 237 -38.8082 238 -38.8561 239 -38.7578 240 -38.7620 241 -38.7897 242 -39.1078 243 -38.8082 244 -38.7897 245 -96.6112 246 -96.4645 247 -97.0966 248 -96.7867 249 -96.6970 250 -96.6112 251 -97.4058 252 -96.4645 253 -97.2024 254 -97.0966 255 -96.7867 256 -96.6970 257 -96.1411 258 -97.4058 259 -97.2024 260 -96.1411 E-fermi : -3.4287 XC(G=0): -4.1930 alpha+bet : -3.4415 Fermi energy: -3.4287118125 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0657 2.00000 2 -32.0657 2.00000 3 -31.8256 2.00000 4 -31.8256 2.00000 5 -31.5847 2.00000 6 -31.5847 2.00000 7 -31.5434 2.00000 8 -31.5434 2.00000 9 -31.5217 2.00000 10 -31.5217 2.00000 11 -31.4911 2.00000 12 -31.4911 2.00000 13 -31.4811 2.00000 14 -31.4811 2.00000 15 -31.3604 2.00000 16 -31.3604 2.00000 17 -27.3470 2.00000 18 -27.3470 2.00000 19 -27.3173 2.00000 20 -27.3173 2.00000 21 -27.2732 2.00000 22 -27.2732 2.00000 23 -27.1566 2.00000 24 -27.1566 2.00000 25 -27.0475 2.00000 26 -27.0475 2.00000 27 -26.9666 2.00000 28 -26.9665 2.00000 29 -26.4871 2.00000 30 -26.4871 2.00000 31 -26.4526 2.00000 32 -26.4526 2.00000 33 -23.9556 2.00000 34 -23.9556 2.00000 35 -23.8136 2.00000 36 -23.8136 2.00000 37 -23.7353 2.00000 38 -23.7353 2.00000 39 -23.6753 2.00000 40 -23.6744 2.00000 41 -23.5979 2.00000 42 -23.5975 2.00000 43 -23.5961 2.00000 44 -23.5959 2.00000 45 -23.5180 2.00000 46 -23.5164 2.00000 47 -23.4819 2.00000 48 -23.4813 2.00000 49 -23.4321 2.00000 50 -23.4311 2.00000 51 -23.4171 2.00000 52 -23.4124 2.00000 53 -23.4032 2.00000 54 -23.4001 2.00000 55 -23.3942 2.00000 56 -23.3942 2.00000 57 -23.3265 2.00000 58 -23.3239 2.00000 59 -23.3179 2.00000 60 -23.3154 2.00000 61 -23.2998 2.00000 62 -23.2997 2.00000 63 -23.2791 2.00000 64 -23.2790 2.00000 65 -23.2285 2.00000 66 -23.2278 2.00000 67 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6.52654 17.26608 8.32614 0.003203 0.033756 -0.006231 1.35879 5.31618 20.70793 0.003316 0.029331 -0.008937 8.72564 0.38399 10.58575 0.027696 0.004496 0.023489 7.49458 10.70977 13.39323 0.002278 0.008227 -0.003571 -0.84925 15.02223 11.25323 -0.000771 0.006528 -0.008855 7.15418 0.21897 10.69484 0.003535 -0.001599 -0.002156 5.96848 10.88770 13.57112 0.010423 -0.000123 -0.018422 0.03541 14.17324 12.28760 -0.005237 0.037527 0.007369 1.06853 8.52738 11.77001 -0.000759 -0.007572 0.017176 6.69432 17.09914 13.82985 0.000957 -0.001485 -0.000449 0.50892 1.12316 21.15705 0.015347 -0.010745 0.014135 1.27233 8.38929 13.30823 0.002238 0.000539 0.017476 6.35677 16.98122 12.30344 0.007592 0.004581 0.010215 0.85511 2.54424 20.60519 0.008742 0.031786 -0.000995 2.26451 8.22512 9.12753 -0.024083 -0.021179 -0.023570 3.02598 7.16572 8.24488 -0.024473 -0.001706 -0.013258 0.56695 24.34248 11.62861 0.014607 -0.003880 -0.023320 5.78886 14.30212 13.69362 0.009899 -0.012543 0.022666 0.26791 24.44352 13.15693 -0.003003 0.010009 0.018200 6.26443 12.80154 13.81942 -0.022618 0.017333 -0.015100 5.01694 19.18610 18.42926 0.002478 -0.004948 0.003658 -0.02835 21.51585 19.60615 0.014350 0.000503 0.014793 4.74503 20.75560 18.48685 0.014589 -0.004893 0.013575 0.16591 19.91357 19.97008 -0.005732 0.018131 -0.008682 5.95928 19.90671 11.23443 -0.017515 -0.010983 -0.005984 1.84518 5.49288 14.11878 -0.000980 -0.007177 0.007317 5.98549 13.18782 20.45011 0.031400 -0.018538 0.013697 0.57761 14.94513 17.73076 0.006041 -0.003260 -0.015531 6.67147 21.20015 11.81585 0.006943 0.014585 0.007097 1.05811 4.20020 13.63997 0.002930 0.005967 0.003020 6.47715 14.68118 20.90305 0.006575 -0.029163 -0.026591 -0.23007 14.34201 16.49330 0.003793 -0.017391 0.009840 1.62554 20.55001 16.53413 -0.002888 -0.004987 -0.005555 6.15521 4.86684 8.85471 0.013915 -0.004102 -0.022020 1.46405 18.23690 19.71962 -0.013562 0.043682 0.027200 4.81613 10.41184 18.27082 -0.011545 0.001263 0.007663 0.37999 20.80616 17.42844 -0.004905 0.010090 0.010848 7.58110 4.53313 8.32614 0.003203 0.033756 -0.006231 0.30423 18.04914 20.70793 0.003316 0.029331 -0.008937 6.27000 9.88405 18.44956 -0.006202 0.003974 -0.005879 6.44003 23.44273 13.39323 0.002278 0.008227 -0.003571 0.20531 2.28927 11.25323 -0.000771 0.006528 -0.008855 -0.52590 11.60011 15.44655 0.002037 0.010803 -0.019165 4.91392 23.62066 13.57112 0.010423 -0.000123 -0.018422 1.08997 1.44029 12.28760 -0.005237 0.037527 0.007369 0.57284 12.65921 15.05749 0.018811 -0.008575 -0.014546 0.01397 21.26033 11.77001 -0.000759 -0.007572 0.017176 7.74888 4.36619 13.82985 0.000957 -0.001485 -0.000449 -0.54564 13.85612 21.15705 0.015347 -0.010745 0.014135 6.56108 14.60480 16.74050 0.001181 -0.003559 -0.006229 0.21777 21.12225 13.30823 0.002238 0.000539 0.017476 7.41133 4.24827 12.30344 0.007592 0.004581 0.010215 -0.19944 15.27720 20.60519 0.008742 0.031786 -0.000995 6.17738 13.08786 16.95421 0.002539 -0.013529 0.001000 1.20995 20.95807 9.12753 -0.024083 -0.021179 -0.023570 5.03851 17.52384 16.88026 -0.004124 0.000263 0.009106 1.97142 19.89868 8.24488 -0.024473 -0.001706 -0.013258 3.59407 18.05317 17.22101 -0.011369 -0.009059 -0.001391 6.84341 1.56916 13.69362 0.009899 -0.012543 0.022666 7.31899 0.06859 13.81942 -0.022618 0.017333 -0.015100 6.07150 6.45314 18.42926 0.002478 -0.004948 0.003658 1.02620 8.78290 19.60615 0.014350 0.000503 0.014793 5.79959 8.02265 18.48685 0.014589 -0.004893 0.013575 1.22047 7.18061 19.97008 -0.005732 0.018131 -0.008682 1.63216 2.21217 17.73076 0.006041 -0.003260 -0.015531 0.82449 1.60906 16.49330 0.003793 -0.017391 0.009840 3.76157 23.14479 18.27082 -0.011545 0.001263 0.007663 5.21544 22.61701 18.44956 -0.006202 0.003974 -0.005879 -1.58046 24.33307 15.44655 0.002037 0.010803 -0.019165 -0.48172 25.39216 15.05749 0.018811 -0.008575 -0.014546 7.61564 1.87185 16.74050 0.001181 -0.003559 -0.006229 7.23193 0.35490 16.95421 0.002539 -0.013529 0.001000 6.09307 4.79089 16.88026 -0.004124 0.000263 0.009106 4.64863 5.32022 17.22101 -0.011369 -0.009059 -0.001391 -0.65644 7.90914 9.16827 0.015519 -0.008092 0.002538 4.76847 9.90789 10.32023 -0.013195 0.000244 -0.001782 5.83024 6.67198 14.08514 -0.002638 -0.003685 -0.009359 1.93360 18.94594 11.27920 -0.001203 0.012934 -0.014292 5.73115 2.57269 18.87056 -0.005746 0.004128 -0.000319 -1.71099 20.64210 9.16827 0.015519 -0.008092 0.002538 -0.80000 17.44267 16.67311 -0.001392 0.004631 0.005256 3.71392 22.64084 10.32023 -0.013195 0.000244 -0.001782 2.79397 15.67308 15.33392 -0.004117 0.004169 -0.004340 4.77568 19.40493 14.08514 -0.002638 -0.003685 -0.009359 2.98816 6.21298 11.27920 -0.001203 0.012934 -0.014292 4.67659 15.30564 18.87056 -0.005746 0.004128 -0.000319 1.79005 12.70435 18.99116 -0.003507 0.009085 -0.009916 0.25456 4.70971 16.67311 -0.001392 0.004631 0.005256 3.84853 2.94013 15.33392 -0.004117 0.004169 -0.004340 2.84461 -0.02861 18.99116 -0.003507 0.009085 -0.009916 1.63312 9.79909 10.33161 -0.006332 -0.004730 0.007681 7.75143 10.37440 11.21600 -0.011668 -0.010556 0.007685 3.12169 5.99700 15.61800 -0.011830 0.000240 0.004743 4.70767 19.65257 9.62947 -0.013279 -0.007902 0.005394 2.81022 3.58773 18.36656 -0.015890 -0.000358 -0.005411 0.57856 22.53205 10.33161 -0.006332 -0.004730 0.007681 5.96941 16.21251 15.52158 0.001179 0.003921 -0.017906 6.69687 23.10735 11.21600 -0.011668 -0.010556 0.007685 -0.15684 14.92263 14.47506 -0.006008 0.006557 0.000115 2.06713 18.72996 15.61800 -0.011830 0.000240 0.004743 5.76223 6.91961 9.62947 -0.013279 -0.007902 0.005394 1.75566 16.32069 18.36656 -0.015890 -0.000358 -0.005411 4.51778 11.99810 19.93176 0.010919 0.006248 0.012593 7.02397 3.47955 15.52158 0.001179 0.003921 -0.017906 0.89772 2.18968 14.47506 -0.006008 0.006557 0.000115 3.46322 24.73106 19.93176 0.010919 0.006248 0.012593 ----------------------------------------------------------------------------------- total drift: 0.141052 0.030368 0.113199 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5739008141 eV energy without entropy= -1371.5739008141 energy(sigma->0) = -1371.57390081 d Force = 0.5173222E-02[ 0.184E-02, 0.851E-02] d Energy = 0.5189986E-02-0.168E-04 d Force =-0.7673200E+01[-0.762E+01,-0.773E+01] d Ewald =-0.7673214E+01 0.135E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2449647E-03 (-0.3115993E-01) number of electron 1119.9999973 magnetization augmentation part 70.0802102 magnetization free energy = -0.135066656509E+04 energy without entropy= -0.135066656509E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6818667E-03 (-0.7575851E-03) number of electron 1119.9999973 magnetization augmentation part 70.0805391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9629 0.9629 free energy = -0.135066724696E+04 energy without entropy= -0.135066724696E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.2996568E-04 (-0.1389784E-04) number of electron 1119.9999973 magnetization augmentation part 70.0805391 magnetization free energy = -0.135066721699E+04 energy without entropy= -0.135066721699E+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 -43.4616 2 -42.8077 3 -43.4616 4 -42.8322 5 -42.9650 6 -42.9681 7 -42.7514 8 -42.8077 9 -42.6209 10 -42.8322 11 -42.9650 12 -43.0124 13 -42.9681 14 -42.7514 15 -42.6209 16 -43.0124 17 -98.0913 18 -98.9015 19 -98.8029 20 -98.1136 21 -98.0913 22 -98.6538 23 -98.8840 24 -98.9015 25 -98.8029 26 -98.1136 27 -98.9279 28 -98.6538 29 -98.8840 30 -98.5823 31 -98.9279 32 -98.5823 33 -77.6986 34 -77.9151 35 -77.9206 36 -77.2343 37 -78.8860 38 -77.6986 39 -78.2052 40 -78.5510 41 -78.3880 42 -78.5292 43 -77.6188 44 -78.4156 45 -78.4550 46 -77.4438 47 -78.5520 48 -78.1058 49 -77.9584 50 -77.9151 51 -78.3905 52 -78.4610 53 -77.9206 54 -78.3361 55 -78.6559 56 -78.4518 57 -78.3968 58 -77.7992 59 -77.2343 60 -77.9728 61 -78.2021 62 -78.6917 63 -78.6926 64 -78.9296 65 -78.5830 66 -78.6476 67 -78.4984 68 -77.9622 69 -78.8860 70 -78.8667 71 -79.3245 72 -78.6455 73 -78.7645 74 -78.8765 75 -78.1587 76 -78.2052 77 -78.5510 78 -78.1815 79 -78.3880 80 -78.5292 81 -77.6188 82 -78.5112 83 -78.4156 84 -78.4550 85 -77.4438 86 -78.4596 87 -78.5520 88 -78.1058 89 -77.9584 90 -78.5679 91 -78.3905 92 -78.4610 93 -78.1792 94 -78.3361 95 -78.6559 96 -78.3108 97 -78.4518 98 -78.3968 99 -77.7992 100 -78.4146 101 -77.9728 102 -78.2021 103 -77.9224 104 -78.6917 105 -78.8795 106 -78.4756 107 -78.5762 108 -78.6926 109 -78.9296 110 -78.5830 111 -78.7206 112 -78.6476 113 -78.4984 114 -77.9622 115 -78.9014 116 -78.8667 117 -79.3245 118 -79.1316 119 -78.6455 120 -78.7645 121 -78.8765 122 -78.6563 123 -78.1587 124 -78.6462 125 -78.1815 126 -78.5112 127 -78.4596 128 -78.5679 129 -78.1792 130 -78.3108 131 -78.4146 132 -77.9224 133 -78.8795 134 -78.4756 135 -78.5762 136 -78.7206 137 -78.9014 138 -79.1316 139 -78.6563 140 -78.6462 141 -42.6397 142 -42.1951 143 -41.9416 144 -42.3688 145 -41.9691 146 -42.1792 147 -41.3977 148 -41.7242 149 -42.4075 150 -42.3297 151 -41.9411 152 -41.9700 153 -41.6814 154 -42.4177 155 -41.8447 156 -41.1584 157 -42.6397 158 -42.1805 159 -42.5678 160 -42.1951 161 -42.1654 162 -42.6801 163 -41.6816 164 -42.1932 165 -42.8291 166 -42.1777 167 -42.2038 168 -41.8005 169 -41.6362 170 -42.2394 171 -41.9416 172 -42.6771 173 -42.3688 174 -42.3533 175 -41.4746 176 -42.7068 177 -42.1599 178 -40.8726 179 -41.9691 180 -42.1792 181 -41.3977 182 -41.7808 183 -41.7242 184 -42.4075 185 -42.3297 186 -42.2693 187 -41.9411 188 -41.9700 189 -41.6814 190 -42.1064 191 -42.4177 192 -41.8447 193 -41.1584 194 -42.3204 195 -42.1805 196 -42.5678 197 -42.5298 198 -42.1654 199 -42.6801 200 -42.7253 201 -41.6816 202 -42.1932 203 -42.8291 204 -42.1866 205 -42.1777 206 -42.2038 207 -41.8005 208 -41.9497 209 -41.6362 210 -42.2039 211 -42.2394 212 -42.2172 213 -42.6771 214 -42.3533 215 -41.4746 216 -42.7068 217 -42.1599 218 -40.8726 219 -41.7808 220 -42.2693 221 -42.1064 222 -42.3204 223 -42.5298 224 -42.7253 225 -42.1866 226 -41.9497 227 -42.2039 228 -42.2172 229 -39.3629 230 -38.6371 231 -38.8550 232 -38.7556 233 -38.7628 234 -39.3629 235 -39.1082 236 -38.6371 237 -38.8074 238 -38.8550 239 -38.7556 240 -38.7628 241 -38.7912 242 -39.1082 243 -38.8074 244 -38.7912 245 -96.6094 246 -96.4637 247 -97.0954 248 -96.7859 249 -96.6976 250 -96.6094 251 -97.4061 252 -96.4637 253 -97.2048 254 -97.0954 255 -96.7859 256 -96.6976 257 -96.1423 258 -97.4061 259 -97.2048 260 -96.1423 E-fermi : -3.4271 XC(G=0): -4.1928 alpha+bet : -3.4415 Fermi energy: -3.4270855572 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0646 2.00000 2 -32.0646 2.00000 3 -31.8260 2.00000 4 -31.8260 2.00000 5 -31.5836 2.00000 6 -31.5836 2.00000 7 -31.5427 2.00000 8 -31.5427 2.00000 9 -31.5232 2.00000 10 -31.5232 2.00000 11 -31.4919 2.00000 12 -31.4919 2.00000 13 -31.4789 2.00000 14 -31.4789 2.00000 15 -31.3588 2.00000 16 -31.3588 2.00000 17 -27.3480 2.00000 18 -27.3480 2.00000 19 -27.3147 2.00000 20 -27.3147 2.00000 21 -27.2736 2.00000 22 -27.2736 2.00000 23 -27.1561 2.00000 24 -27.1561 2.00000 25 -27.0470 2.00000 26 -27.0470 2.00000 27 -26.9660 2.00000 28 -26.9660 2.00000 29 -26.4886 2.00000 30 -26.4886 2.00000 31 -26.4533 2.00000 32 -26.4533 2.00000 33 -23.9564 2.00000 34 -23.9563 2.00000 35 -23.8131 2.00000 36 -23.8131 2.00000 37 -23.7344 2.00000 38 -23.7343 2.00000 39 -23.6780 2.00000 40 -23.6771 2.00000 41 -23.6030 2.00000 42 -23.6021 2.00000 43 -23.5951 2.00000 44 -23.5944 2.00000 45 -23.5202 2.00000 46 -23.5187 2.00000 47 -23.4813 2.00000 48 -23.4808 2.00000 49 -23.4326 2.00000 50 -23.4316 2.00000 51 -23.4179 2.00000 52 -23.4133 2.00000 53 -23.4032 2.00000 54 -23.4002 2.00000 55 -23.3934 2.00000 56 -23.3934 2.00000 57 -23.3267 2.00000 58 -23.3246 2.00000 59 -23.3170 2.00000 60 -23.3149 2.00000 61 -23.2997 2.00000 62 -23.2996 2.00000 63 -23.2781 2.00000 64 -23.2780 2.00000 65 -23.2280 2.00000 66 -23.2272 2.00000 67 -23.2092 2.00000 68 -23.2090 2.00000 69 -23.1351 2.00000 70 -23.1335 2.00000 71 -23.1228 2.00000 72 -23.1189 2.00000 73 -23.1093 2.00000 74 -23.1089 2.00000 75 -23.0880 2.00000 76 -23.0854 2.00000 77 -23.0815 2.00000 78 -23.0793 2.00000 79 -23.0775 2.00000 80 -23.0752 2.00000 81 -23.0651 2.00000 82 -23.0646 2.00000 83 -23.0288 2.00000 84 -23.0282 2.00000 85 -23.0203 2.00000 86 -23.0202 2.00000 87 -23.0105 2.00000 88 -23.0101 2.00000 89 -22.9999 2.00000 90 -22.9999 2.00000 91 -22.9075 2.00000 92 -22.9073 2.00000 93 -22.9028 2.00000 94 -22.9027 2.00000 95 -22.8659 2.00000 96 -22.8659 2.00000 97 -22.8313 2.00000 98 -22.8311 2.00000 99 -22.8176 2.00000 100 -22.8173 2.00000 101 -22.8121 2.00000 102 -22.8120 2.00000 103 -22.7780 2.00000 104 -22.7780 2.00000 105 -22.7454 2.00000 106 -22.7454 2.00000 107 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5.09985 17.59968 8.85503 0.019079 0.000304 -0.023601 2.51934 5.50429 19.71944 -0.019071 0.051144 0.034895 1.43494 8.07341 17.42916 -0.005686 0.008517 0.011344 6.52656 17.26610 8.32606 0.002016 0.040814 -0.005190 1.35962 5.31590 20.70797 0.009329 0.037995 -0.011460 8.72512 0.38495 10.58692 0.039115 0.001278 0.025021 7.49405 10.70926 13.39320 0.006004 0.007504 -0.006174 -0.84893 15.02310 11.25359 -0.006835 0.011878 -0.009815 7.15418 0.21870 10.69376 -0.000509 -0.002298 -0.001129 5.96813 10.88791 13.57128 0.015024 -0.000258 -0.014408 0.03545 14.17627 12.28945 -0.004867 0.036102 0.010106 1.06841 8.52743 11.77014 -0.000362 -0.007335 0.016424 6.69453 17.09878 13.83000 0.001233 -0.000534 -0.001415 0.51053 1.12396 21.15707 0.015381 -0.014508 0.013043 1.27217 8.38905 13.30832 0.003436 0.001379 0.018334 6.35674 16.98097 12.30344 0.012987 0.010808 0.017766 0.85604 2.54422 20.60498 0.008779 0.044890 -0.003494 2.26386 8.22503 9.12702 -0.025915 -0.029465 -0.025558 3.02462 7.16592 8.24335 -0.031527 -0.001910 -0.008121 0.56651 24.34253 11.62962 0.016197 -0.005441 -0.029574 5.78954 14.30179 13.69451 0.010098 -0.006356 0.024870 0.26805 24.44430 13.15749 -0.004919 0.007950 0.024441 6.26557 12.80105 13.81819 -0.030251 0.025504 -0.021222 5.01658 19.18648 18.42957 0.004745 -0.011321 0.003779 -0.02832 21.51584 19.60656 0.013695 -0.003700 0.015812 4.74463 20.75525 18.48648 0.017201 -0.000138 0.016118 0.16574 19.91311 19.97054 -0.003608 0.021650 -0.011247 5.95945 19.90644 11.23432 -0.016769 -0.011697 -0.004142 1.84504 5.49234 14.11910 -0.000192 -0.006486 0.005982 5.98604 13.18823 20.45023 0.034489 -0.013324 0.015131 0.57784 14.94503 17.73035 0.005412 -0.004317 -0.016164 6.67138 21.19972 11.81581 0.008208 0.016101 0.008568 1.05796 4.19965 13.63998 0.004672 0.013718 0.001015 6.47820 14.68214 20.90349 0.008632 -0.042178 -0.033265 -0.23011 14.34145 16.49322 0.004141 -0.017215 0.010340 1.62564 20.55018 16.53409 -0.004989 -0.004017 -0.003788 6.15441 4.86673 8.85503 0.019079 0.000304 -0.023601 1.46478 18.23724 19.71944 -0.019071 0.051144 0.034895 4.81606 10.41209 18.27065 -0.009705 -0.001752 0.006491 0.38038 20.80637 17.42916 -0.005686 0.008517 0.011344 7.58112 4.53315 8.32606 0.002016 0.040814 -0.005190 0.30506 18.04885 20.70797 0.009329 0.037995 -0.011460 6.26974 9.88450 18.44969 -0.001033 0.002413 -0.001772 6.43949 23.44221 13.39320 0.006004 0.007504 -0.006174 0.20563 2.29015 11.25359 -0.006835 0.011878 -0.009815 -0.52628 11.59945 15.44534 0.005660 0.008896 -0.019683 4.91357 23.62086 13.57128 0.015024 -0.000258 -0.014408 1.09001 1.44331 12.28945 -0.004867 0.036102 0.010106 0.57208 12.65890 15.05677 0.018653 -0.019965 -0.014829 0.01385 21.26038 11.77014 -0.000362 -0.007335 0.016424 7.74909 4.36582 13.83000 0.001233 -0.000534 -0.001415 -0.54402 13.85692 21.15707 0.015381 -0.014508 0.013043 6.56097 14.60503 16.74076 -0.000091 -0.001407 -0.010737 0.21761 21.12200 13.30832 0.003436 0.001379 0.018334 7.41130 4.24802 12.30344 0.012987 0.010808 0.017766 -0.19852 15.27718 20.60498 0.008779 0.044890 -0.003494 6.17756 13.08771 16.95424 0.003342 -0.010418 0.000104 1.20930 20.95798 9.12702 -0.025915 -0.029465 -0.025558 5.03867 17.52355 16.88049 -0.004903 0.000329 0.007546 1.97006 19.89887 8.24335 -0.031527 -0.001910 -0.008121 3.59408 18.05244 17.22172 -0.016407 -0.008170 -0.005716 6.84410 1.56884 13.69451 0.010098 -0.006356 0.024870 7.32013 0.06809 13.81819 -0.030251 0.025504 -0.021222 6.07114 6.45353 18.42957 0.004745 -0.011321 0.003779 1.02623 8.78289 19.60656 0.013695 -0.003700 0.015812 5.79919 8.02229 18.48648 0.017201 -0.000138 0.016118 1.22030 7.18016 19.97054 -0.003608 0.021650 -0.011247 1.63240 2.21208 17.73035 0.005412 -0.004317 -0.016164 0.82445 1.60849 16.49322 0.004141 -0.017215 0.010340 3.76150 23.14504 18.27065 -0.009705 -0.001752 0.006491 5.21518 22.61746 18.44969 -0.001033 0.002413 -0.001772 -1.58084 24.33240 15.44534 0.005660 0.008896 -0.019683 -0.48248 25.39185 15.05677 0.018653 -0.019965 -0.014829 7.61553 1.87207 16.74076 -0.000091 -0.001407 -0.010737 7.23212 0.35476 16.95424 0.003342 -0.010418 0.000104 6.09322 4.79060 16.88049 -0.004903 0.000329 0.007546 4.64863 5.31948 17.22172 -0.016407 -0.008170 -0.005716 -0.65717 7.90939 9.16866 0.016037 -0.008693 0.001256 4.76809 9.90771 10.32049 -0.014324 0.001426 -0.001901 5.83024 6.67187 14.08507 -0.003316 -0.002968 -0.010141 1.93358 18.94641 11.27874 -0.000525 0.011188 -0.013081 5.73108 2.57233 18.87103 -0.005169 0.003753 0.000813 -1.71173 20.64234 9.16866 0.016037 -0.008693 0.001256 -0.80032 17.44259 16.67285 -0.001208 0.003832 0.005881 3.71353 22.64067 10.32049 -0.014324 0.001426 -0.001901 2.79374 15.67282 15.33363 -0.003089 0.005609 -0.005380 4.77568 19.40483 14.08507 -0.003316 -0.002968 -0.010141 2.98814 6.21345 11.27874 -0.000525 0.011188 -0.013081 4.67653 15.30528 18.87103 -0.005169 0.003753 0.000813 1.79005 12.70418 18.99066 -0.002009 0.007176 -0.010040 0.25424 4.70963 16.67285 -0.001208 0.003832 0.005881 3.84830 2.93987 15.33363 -0.003089 0.005609 -0.005380 2.84461 -0.02878 18.99066 -0.002009 0.007176 -0.010040 1.63277 9.79874 10.33190 -0.005694 -0.003995 0.006757 7.75081 10.37392 11.21657 -0.010457 -0.009504 0.006780 3.12148 5.99701 15.61790 -0.011592 0.000585 0.005628 4.70757 19.65271 9.62930 -0.012562 -0.007647 0.006412 2.81027 3.58759 18.36597 -0.015674 0.000643 -0.004011 0.57821 22.53170 10.33190 -0.005694 -0.003995 0.006757 5.96918 16.21213 15.52127 0.001999 0.004783 -0.017111 6.69626 23.10688 11.21657 -0.010457 -0.009504 0.006780 -0.15705 14.92200 14.47473 -0.005989 0.006269 0.000300 2.06692 18.72996 15.61790 -0.011592 0.000585 0.005628 5.76213 6.91976 9.62930 -0.012562 -0.007647 0.006412 1.75572 16.32055 18.36597 -0.015674 0.000643 -0.004011 4.51821 11.99900 19.93131 0.011172 0.005602 0.012862 7.02374 3.47918 15.52127 0.001999 0.004783 -0.017111 0.89751 2.18904 14.47473 -0.005989 0.006269 0.000300 3.46365 24.73195 19.93131 0.011172 0.005602 0.012862 ----------------------------------------------------------------------------------- total drift: 0.059019 -0.009670 0.115635 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5742005397 eV energy without entropy= -1371.5742005397 energy(sigma->0) = -1371.57420054 d Force = 0.2798338E-03[ 0.532E-04, 0.506E-03] d Energy = 0.2997256E-03-0.199E-04 d Force =-0.2095831E+01[-0.209E+01,-0.210E+01] d Ewald =-0.2095830E+01-0.920E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2057473E-02 (-0.1331289E+00) number of electron 1119.9999968 magnetization augmentation part 70.0771426 magnetization free energy = -0.135066930443E+04 energy without entropy= -0.135066930443E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2830053E-02 (-0.3190729E-02) number of electron 1119.9999968 magnetization augmentation part 70.0798024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0197 1.0197 free energy = -0.135067213448E+04 energy without entropy= -0.135067213448E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1692549E-03 (-0.7580357E-04) number of electron 1119.9999968 magnetization augmentation part 70.0780500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 1.0909 1.6907 free energy = -0.135067196523E+04 energy without entropy= -0.135067196523E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1850420E-04 (-0.4274278E-04) number of electron 1119.9999968 magnetization augmentation part 70.0780500 magnetization free energy = -0.135067194673E+04 energy without entropy= -0.135067194673E+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 -43.4543 2 -42.8065 3 -43.4543 4 -42.8301 5 -42.9601 6 -42.9687 7 -42.7476 8 -42.8065 9 -42.6183 10 -42.8301 11 -42.9601 12 -43.0168 13 -42.9687 14 -42.7476 15 -42.6183 16 -43.0168 17 -98.0928 18 -98.9001 19 -98.8029 20 -98.1173 21 -98.0928 22 -98.6558 23 -98.8796 24 -98.9001 25 -98.8029 26 -98.1173 27 -98.9309 28 -98.6558 29 -98.8796 30 -98.5808 31 -98.9309 32 -98.5808 33 -77.6949 34 -77.9074 35 -77.9165 36 -77.2475 37 -78.8843 38 -77.6949 39 -78.2048 40 -78.5384 41 -78.3859 42 -78.5246 43 -77.6209 44 -78.4199 45 -78.4571 46 -77.4551 47 -78.5452 48 -78.1013 49 -77.9590 50 -77.9074 51 -78.3922 52 -78.4641 53 -77.9165 54 -78.3355 55 -78.6459 56 -78.4528 57 -78.3972 58 -77.7933 59 -77.2475 60 -77.9703 61 -78.2011 62 -78.6858 63 -78.6888 64 -78.9278 65 -78.5823 66 -78.6477 67 -78.4921 68 -77.9648 69 -78.8843 70 -78.8645 71 -79.3246 72 -78.6405 73 -78.7619 74 -78.8795 75 -78.1571 76 -78.2048 77 -78.5384 78 -78.1790 79 -78.3859 80 -78.5246 81 -77.6209 82 -78.5189 83 -78.4199 84 -78.4571 85 -77.4551 86 -78.4622 87 -78.5452 88 -78.1013 89 -77.9590 90 -78.5686 91 -78.3922 92 -78.4641 93 -78.1754 94 -78.3355 95 -78.6459 96 -78.3159 97 -78.4528 98 -78.3972 99 -77.7933 100 -78.4125 101 -77.9703 102 -78.2011 103 -77.9221 104 -78.6858 105 -78.8782 106 -78.4785 107 -78.5779 108 -78.6888 109 -78.9278 110 -78.5823 111 -78.7183 112 -78.6477 113 -78.4921 114 -77.9648 115 -78.9061 116 -78.8645 117 -79.3246 118 -79.1300 119 -78.6405 120 -78.7619 121 -78.8795 122 -78.6557 123 -78.1571 124 -78.6467 125 -78.1790 126 -78.5189 127 -78.4622 128 -78.5686 129 -78.1754 130 -78.3159 131 -78.4125 132 -77.9221 133 -78.8782 134 -78.4785 135 -78.5779 136 -78.7183 137 -78.9061 138 -79.1300 139 -78.6557 140 -78.6467 141 -42.6342 142 -42.1975 143 -41.9371 144 -42.3652 145 -41.9604 146 -42.1722 147 -41.3971 148 -41.7175 149 -42.4091 150 -42.3359 151 -41.9399 152 -41.9720 153 -41.6999 154 -42.4168 155 -41.8287 156 -41.1640 157 -42.6342 158 -42.1747 159 -42.5696 160 -42.1975 161 -42.1649 162 -42.6769 163 -41.6785 164 -42.1940 165 -42.8354 166 -42.1690 167 -42.2019 168 -41.8023 169 -41.6405 170 -42.2437 171 -41.9371 172 -42.6701 173 -42.3652 174 -42.3621 175 -41.4836 176 -42.7056 177 -42.1675 178 -40.8747 179 -41.9604 180 -42.1722 181 -41.3971 182 -41.7797 183 -41.7175 184 -42.4091 185 -42.3359 186 -42.2732 187 -41.9399 188 -41.9720 189 -41.6999 190 -42.1086 191 -42.4168 192 -41.8287 193 -41.1640 194 -42.3266 195 -42.1747 196 -42.5696 197 -42.5313 198 -42.1649 199 -42.6769 200 -42.7255 201 -41.6785 202 -42.1940 203 -42.8354 204 -42.1830 205 -42.1690 206 -42.2019 207 -41.8023 208 -41.9454 209 -41.6405 210 -42.2070 211 -42.2437 212 -42.2152 213 -42.6701 214 -42.3621 215 -41.4836 216 -42.7056 217 -42.1675 218 -40.8747 219 -41.7797 220 -42.2732 221 -42.1086 222 -42.3266 223 -42.5313 224 -42.7255 225 -42.1830 226 -41.9454 227 -42.2070 228 -42.2152 229 -39.3600 230 -38.6347 231 -38.8535 232 -38.7509 233 -38.7641 234 -39.3600 235 -39.1064 236 -38.6347 237 -38.8065 238 -38.8535 239 -38.7509 240 -38.7641 241 -38.7924 242 -39.1064 243 -38.8065 244 -38.7924 245 -96.6071 246 -96.4640 247 -97.0941 248 -96.7822 249 -96.6973 250 -96.6071 251 -97.4056 252 -96.4640 253 -97.2061 254 -97.0941 255 -96.7822 256 -96.6973 257 -96.1462 258 -97.4056 259 -97.2061 260 -96.1462 E-fermi : -3.4213 XC(G=0): -4.1905 alpha+bet : -3.4415 Fermi energy: -3.4212863435 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0618 2.00000 2 -32.0618 2.00000 3 -31.8243 2.00000 4 -31.8243 2.00000 5 -31.5822 2.00000 6 -31.5822 2.00000 7 -31.5419 2.00000 8 -31.5419 2.00000 9 -31.5245 2.00000 10 -31.5245 2.00000 11 -31.4931 2.00000 12 -31.4931 2.00000 13 -31.4741 2.00000 14 -31.4741 2.00000 15 -31.3564 2.00000 16 -31.3564 2.00000 17 -27.3467 2.00000 18 -27.3467 2.00000 19 -27.3075 2.00000 20 -27.3075 2.00000 21 -27.2731 2.00000 22 -27.2731 2.00000 23 -27.1497 2.00000 24 -27.1497 2.00000 25 -27.0417 2.00000 26 -27.0416 2.00000 27 -26.9666 2.00000 28 -26.9666 2.00000 29 -26.4852 2.00000 30 -26.4852 2.00000 31 -26.4457 2.00000 32 -26.4457 2.00000 33 -23.9574 2.00000 34 -23.9574 2.00000 35 -23.8128 2.00000 36 -23.8128 2.00000 37 -23.7345 2.00000 38 -23.7344 2.00000 39 -23.6818 2.00000 40 -23.6809 2.00000 41 -23.6067 2.00000 42 -23.6058 2.00000 43 -23.5928 2.00000 44 -23.5921 2.00000 45 -23.5187 2.00000 46 -23.5173 2.00000 47 -23.4788 2.00000 48 -23.4783 2.00000 49 -23.4326 2.00000 50 -23.4315 2.00000 51 -23.4180 2.00000 52 -23.4135 2.00000 53 -23.4018 2.00000 54 -23.3989 2.00000 55 -23.3920 2.00000 56 -23.3920 2.00000 57 -23.3222 2.00000 58 -23.3202 2.00000 59 -23.3115 2.00000 60 -23.3096 2.00000 61 -23.2983 2.00000 62 -23.2980 2.00000 63 -23.2717 2.00000 64 -23.2716 2.00000 65 -23.2259 2.00000 66 -23.2252 2.00000 67 -23.2060 2.00000 68 -23.2057 2.00000 69 -23.1344 2.00000 70 -23.1331 2.00000 71 -23.1203 2.00000 72 -23.1169 2.00000 73 -23.1001 2.00000 74 -23.0997 2.00000 75 -23.0878 2.00000 76 -23.0857 2.00000 77 -23.0791 2.00000 78 -23.0775 2.00000 79 -23.0735 2.00000 80 -23.0717 2.00000 81 -23.0631 2.00000 82 -23.0623 2.00000 83 -23.0329 2.00000 84 -23.0317 2.00000 85 -23.0258 2.00000 86 -23.0253 2.00000 87 -23.0077 2.00000 88 -23.0071 2.00000 89 -22.9967 2.00000 90 -22.9967 2.00000 91 -22.9129 2.00000 92 -22.9127 2.00000 93 -22.8976 2.00000 94 -22.8975 2.00000 95 -22.8623 2.00000 96 -22.8622 2.00000 97 -22.8298 2.00000 98 -22.8296 2.00000 99 -22.8157 2.00000 100 -22.8156 2.00000 101 -22.8095 2.00000 102 -22.8093 2.00000 103 -22.7754 2.00000 104 -22.7753 2.00000 105 -22.7470 2.00000 106 -22.7470 2.00000 107 -22.7368 2.00000 108 -22.7367 2.00000 109 -22.6659 2.00000 110 -22.6659 2.00000 111 -22.5536 2.00000 112 -22.5534 2.00000 113 -22.4103 2.00000 114 -22.4101 2.00000 115 -22.3580 2.00000 116 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-0.001026 0.008812 0.008079 6.52661 17.26669 8.32583 -0.031284 0.031915 0.006120 1.36133 5.31587 20.70789 0.008146 0.034465 -0.012509 8.72467 0.38679 10.58950 0.020424 0.013224 0.017875 7.49311 10.70838 13.39306 0.000865 0.010238 0.000758 -0.84842 15.02492 11.25415 -0.018208 0.020850 -0.011220 7.15419 0.21816 10.69169 -0.016873 -0.009165 0.003723 5.96767 10.88830 13.57139 0.007577 -0.002203 -0.015143 0.03548 14.18250 12.29310 -0.003256 0.031984 0.024705 1.06817 8.52743 11.77062 -0.000283 -0.003888 0.008857 6.69493 17.09807 13.83027 -0.001698 -0.005787 0.004699 0.51381 1.12529 21.15730 0.014561 -0.020493 0.011509 1.27191 8.38860 13.30874 -0.002554 -0.007624 0.004715 6.35686 16.98065 12.30368 0.006616 0.003874 0.012935 0.85792 2.54479 20.60453 0.009647 0.041958 -0.012108 2.26228 8.22446 9.12571 -0.023798 -0.016109 -0.021102 3.02161 7.16626 8.24033 -0.018438 -0.003214 -0.016556 0.56591 24.34255 11.63112 0.019737 0.000103 -0.024129 5.79098 14.30108 13.69652 0.007937 -0.020943 0.017696 0.26825 24.44589 13.15888 -0.007942 0.003686 0.031203 6.26733 12.80045 13.81558 -0.006266 0.001285 0.000784 5.01597 19.18705 18.43020 0.002696 -0.028935 -0.000823 -0.02808 21.51577 19.60754 0.008622 -0.015565 0.017694 4.74409 20.75457 18.48598 0.006022 0.018935 0.012075 0.16537 19.91255 19.97128 0.001523 0.024228 -0.015627 5.95954 19.90578 11.23406 -0.005283 -0.008761 0.009877 1.84478 5.49123 14.11979 -0.006868 -0.009881 -0.004671 5.98754 13.18881 20.45067 0.039148 -0.000987 0.018286 0.57837 14.94480 17.72936 0.005495 -0.002882 -0.016717 6.67131 21.19913 11.81584 0.009277 0.006144 0.012379 1.05772 4.19881 13.64002 0.003130 0.002881 0.001704 6.48031 14.68339 20.90388 -0.003614 -0.026743 -0.023339 -0.23013 14.34014 16.49320 0.002224 -0.014481 -0.000620 1.62578 20.55044 16.53397 -0.009950 -0.002053 -0.000043 6.15316 4.86653 8.85531 0.010353 0.022468 -0.017211 1.46589 18.23858 19.71958 0.005124 0.024715 -0.003122 4.81579 10.41253 18.27040 -0.005685 -0.008951 0.002897 0.38105 20.80687 17.43069 -0.001026 0.008812 0.008079 7.58117 4.53373 8.32583 -0.031284 0.031915 0.006120 0.30677 18.04882 20.70789 0.008146 0.034465 -0.012509 6.26923 9.88539 18.44990 0.007679 -0.001243 0.006740 6.43855 23.44134 13.39306 0.000865 0.010238 0.000758 0.20614 2.29197 11.25415 -0.018208 0.020850 -0.011220 -0.52692 11.59831 15.44279 0.008855 0.006536 -0.020347 4.91311 23.62126 13.57139 0.007577 -0.002203 -0.015143 1.09004 1.44954 12.29310 -0.003256 0.031984 0.024705 0.57090 12.65803 15.05518 0.020599 -0.019567 -0.014524 0.01361 21.26039 11.77062 -0.000283 -0.003888 0.008857 7.74949 4.36512 13.83027 -0.001698 -0.005787 0.004699 -0.54075 13.85825 21.15730 0.014561 -0.020493 0.011509 6.56077 14.60544 16.74111 0.000399 -0.006753 -0.007833 0.21735 21.12156 13.30874 -0.002554 -0.007624 0.004715 7.41142 4.24770 12.30368 0.006616 0.003874 0.012935 -0.19663 15.27774 20.60453 0.009647 0.041958 -0.012108 6.17795 13.08730 16.95430 0.014970 0.010381 0.009313 1.20772 20.95741 9.12571 -0.023798 -0.016109 -0.021102 5.03889 17.52301 16.88102 -0.001818 -0.002358 -0.000262 1.96705 19.89921 8.24033 -0.018438 -0.003214 -0.016556 3.59386 18.05094 17.22300 -0.004497 -0.011413 -0.003086 6.84554 1.56813 13.69652 0.007937 -0.020943 0.017696 7.32189 0.06750 13.81558 -0.006266 0.001285 0.000784 6.07052 6.45410 18.43020 0.002696 -0.028935 -0.000823 1.02648 8.78281 19.60754 0.008622 -0.015565 0.017694 5.79865 8.02162 18.48598 0.006022 0.018935 0.012075 1.21993 7.17959 19.97128 0.001523 0.024228 -0.015627 1.63293 2.21184 17.72936 0.005495 -0.002882 -0.016717 0.82442 1.60719 16.49320 0.002224 -0.014481 -0.000620 3.76123 23.14549 18.27040 -0.005685 -0.008951 0.002897 5.21467 22.61835 18.44990 0.007679 -0.001243 0.006740 -1.58148 24.33126 15.44279 0.008855 0.006536 -0.020347 -0.48366 25.39099 15.05518 0.020599 -0.019567 -0.014524 7.61533 1.87249 16.74111 0.000399 -0.006753 -0.007833 7.23251 0.35434 16.95430 0.014970 0.010381 0.009313 6.09345 4.79005 16.88102 -0.001818 -0.002358 -0.000262 4.64841 5.31798 17.22300 -0.004497 -0.011413 -0.003086 -0.65836 7.90974 9.16940 0.014879 -0.008736 0.001463 4.76716 9.90740 10.32096 -0.015510 0.000657 -0.001434 5.83019 6.67162 14.08481 -0.005089 -0.003569 -0.009751 1.93354 18.94746 11.27768 0.002252 0.008438 -0.010400 5.73089 2.57170 18.87193 -0.003632 0.004436 -0.000108 -1.71291 20.64269 9.16940 0.014879 -0.008736 0.001463 -0.80094 17.44249 16.67243 -0.002379 0.005210 0.004968 3.71261 22.64036 10.32096 -0.015510 0.000657 -0.001434 2.79326 15.67241 15.33301 -0.001290 0.007670 -0.005476 4.77563 19.40458 14.08481 -0.005089 -0.003569 -0.009751 2.98810 6.21450 11.27768 0.002252 0.008438 -0.010400 4.67633 15.30465 18.87193 -0.003632 0.004436 -0.000108 1.79003 12.70395 18.98957 -0.000879 0.006413 -0.012003 0.25362 4.70954 16.67243 -0.002379 0.005210 0.004968 3.84782 2.93946 15.33301 -0.001290 0.007670 -0.005476 2.84459 -0.02900 18.98957 -0.000879 0.006413 -0.012003 1.63202 9.79802 10.33256 -0.004310 -0.001050 0.004224 7.74950 10.37289 11.21775 -0.008322 -0.007899 0.005167 3.12093 5.99704 15.61778 -0.010712 0.000652 0.006721 4.70721 19.65289 9.62905 -0.011002 -0.004911 0.008880 2.81017 3.58733 18.36479 -0.013493 0.002350 -0.001921 0.57746 22.53098 10.33256 -0.004310 -0.001050 0.004224 5.96876 16.21148 15.52046 0.001960 0.004575 -0.013833 6.69494 23.10584 11.21775 -0.008322 -0.007899 0.005167 -0.15754 14.92088 14.47411 -0.005797 0.007118 0.002509 2.06638 18.72999 15.61778 -0.010712 0.000652 0.006721 5.76177 6.91993 9.62905 -0.011002 -0.004911 0.008880 1.75561 16.32029 18.36479 -0.013493 0.002350 -0.001921 4.51916 12.00077 19.93063 0.010959 0.004048 0.013041 7.02332 3.47853 15.52046 0.001960 0.004575 -0.013833 0.89702 2.18792 14.47411 -0.005797 0.007118 0.002509 3.46461 24.73373 19.93063 0.010959 0.004048 0.013041 ----------------------------------------------------------------------------------- total drift: 0.052171 -0.014718 0.159349 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5780683245 eV energy without entropy= -1371.5780683245 energy(sigma->0) = -1371.57806832 d Force = 0.3497602E-02[ 0.186E-02, 0.513E-02] d Energy = 0.3867785E-02-0.370E-03 d Force =-0.8631211E+00[-0.851E+00,-0.875E+00] d Ewald =-0.8631205E+00-0.643E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003868 1 .order -0.003498 -0.005134 -0.001861 (g-gl).g = 0.188E-01 g.g = 0.180E-01 gl.gl = 0.211E-01 g(Force) = 0.180E-01 g(Stress)= 0.000E+00 ortho = 0.406E-03 gamma = 0.88906 trial = 0.27954 opt step = 0.43856 (harmonic = 0.43856) maximal distance =0.00977691 next E = -1371.578228 (d E = -0.00403) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.5603421E-03 (-0.4352782E-01) number of electron 1119.9999966 magnetization augmentation part 70.0754212 magnetization free energy = -0.135067252557E+04 energy without entropy= -0.135067252557E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.9463073E-03 (-0.1075669E-02) number of electron 1119.9999966 magnetization augmentation part 70.0771556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0561 1.0561 free energy = -0.135067347188E+04 energy without entropy= -0.135067347188E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.6221159E-04 (-0.2410559E-04) number of electron 1119.9999966 magnetization augmentation part 70.0771556 magnetization free energy = -0.135067340967E+04 energy without entropy= -0.135067340967E+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 -43.4506 2 -42.8058 3 -43.4506 4 -42.8287 5 -42.9568 6 -42.9689 7 -42.7457 8 -42.8058 9 -42.6168 10 -42.8287 11 -42.9568 12 -43.0189 13 -42.9689 14 -42.7457 15 -42.6168 16 -43.0189 17 -98.0921 18 -98.8998 19 -98.8013 20 -98.1173 21 -98.0921 22 -98.6545 23 -98.8766 24 -98.8998 25 -98.8013 26 -98.1173 27 -98.9311 28 -98.6545 29 -98.8766 30 -98.5813 31 -98.9311 32 -98.5813 33 -77.6906 34 -77.9007 35 -77.9207 36 -77.2535 37 -78.8845 38 -77.6906 39 -78.2071 40 -78.5307 41 -78.3811 42 -78.5222 43 -77.6246 44 -78.4221 45 -78.4580 46 -77.4553 47 -78.5422 48 -78.1019 49 -77.9613 50 -77.9007 51 -78.3917 52 -78.4648 53 -77.9207 54 -78.3338 55 -78.6392 56 -78.4567 57 -78.3945 58 -77.7906 59 -77.2535 60 -77.9697 61 -78.2026 62 -78.6837 63 -78.6880 64 -78.9253 65 -78.5836 66 -78.6487 67 -78.4874 68 -77.9682 69 -78.8845 70 -78.8630 71 -79.3203 72 -78.6386 73 -78.7608 74 -78.8836 75 -78.1581 76 -78.2071 77 -78.5307 78 -78.1751 79 -78.3811 80 -78.5222 81 -77.6246 82 -78.5252 83 -78.4221 84 -78.4580 85 -77.4553 86 -78.4615 87 -78.5422 88 -78.1019 89 -77.9613 90 -78.5668 91 -78.3917 92 -78.4648 93 -78.1760 94 -78.3338 95 -78.6392 96 -78.3180 97 -78.4567 98 -78.3945 99 -77.7906 100 -78.4097 101 -77.9697 102 -78.2026 103 -77.9221 104 -78.6837 105 -78.8769 106 -78.4806 107 -78.5775 108 -78.6880 109 -78.9253 110 -78.5836 111 -78.7173 112 -78.6487 113 -78.4874 114 -77.9682 115 -78.9082 116 -78.8630 117 -79.3203 118 -79.1311 119 -78.6386 120 -78.7608 121 -78.8836 122 -78.6536 123 -78.1581 124 -78.6461 125 -78.1751 126 -78.5252 127 -78.4615 128 -78.5668 129 -78.1760 130 -78.3180 131 -78.4097 132 -77.9221 133 -78.8769 134 -78.4806 135 -78.5775 136 -78.7173 137 -78.9082 138 -79.1311 139 -78.6536 140 -78.6461 141 -42.6292 142 -42.1986 143 -41.9335 144 -42.3642 145 -41.9554 146 -42.1680 147 -41.3956 148 -41.7136 149 -42.4109 150 -42.3408 151 -41.9388 152 -41.9742 153 -41.7112 154 -42.4159 155 -41.8188 156 -41.1663 157 -42.6292 158 -42.1714 159 -42.5706 160 -42.1986 161 -42.1653 162 -42.6772 163 -41.6779 164 -42.1950 165 -42.8365 166 -42.1643 167 -42.2007 168 -41.8036 169 -41.6427 170 -42.2459 171 -41.9335 172 -42.6663 173 -42.3642 174 -42.3679 175 -41.4882 176 -42.7043 177 -42.1720 178 -40.8761 179 -41.9554 180 -42.1680 181 -41.3956 182 -41.7792 183 -41.7136 184 -42.4109 185 -42.3408 186 -42.2752 187 -41.9388 188 -41.9742 189 -41.7112 190 -42.1091 191 -42.4159 192 -41.8188 193 -41.1663 194 -42.3299 195 -42.1714 196 -42.5706 197 -42.5319 198 -42.1653 199 -42.6772 200 -42.7246 201 -41.6779 202 -42.1950 203 -42.8365 204 -42.1808 205 -42.1643 206 -42.2007 207 -41.8036 208 -41.9419 209 -41.6427 210 -42.2085 211 -42.2459 212 -42.2127 213 -42.6663 214 -42.3679 215 -41.4882 216 -42.7043 217 -42.1720 218 -40.8761 219 -41.7792 220 -42.2752 221 -42.1091 222 -42.3299 223 -42.5319 224 -42.7246 225 -42.1808 226 -41.9419 227 -42.2085 228 -42.2127 229 -39.3586 230 -38.6338 231 -38.8530 232 -38.7486 233 -38.7645 234 -39.3586 235 -39.1052 236 -38.6338 237 -38.8062 238 -38.8530 239 -38.7486 240 -38.7645 241 -38.7926 242 -39.1052 243 -38.8062 244 -38.7926 245 -96.6056 246 -96.4634 247 -97.0929 248 -96.7804 249 -96.6968 250 -96.6056 251 -97.4052 252 -96.4634 253 -97.2073 254 -97.0929 255 -96.7804 256 -96.6968 257 -96.1472 258 -97.4052 259 -97.2073 260 -96.1472 E-fermi : -3.4219 XC(G=0): -4.1915 alpha+bet : -3.4415 Fermi energy: -3.4219350479 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0604 2.00000 2 -32.0604 2.00000 3 -31.8231 2.00000 4 -31.8231 2.00000 5 -31.5817 2.00000 6 -31.5817 2.00000 7 -31.5415 2.00000 8 -31.5415 2.00000 9 -31.5247 2.00000 10 -31.5247 2.00000 11 -31.4935 2.00000 12 -31.4935 2.00000 13 -31.4718 2.00000 14 -31.4718 2.00000 15 -31.3555 2.00000 16 -31.3555 2.00000 17 -27.3455 2.00000 18 -27.3455 2.00000 19 -27.3031 2.00000 20 -27.3031 2.00000 21 -27.2726 2.00000 22 -27.2726 2.00000 23 -27.1455 2.00000 24 -27.1455 2.00000 25 -27.0386 2.00000 26 -27.0386 2.00000 27 -26.9666 2.00000 28 -26.9666 2.00000 29 -26.4824 2.00000 30 -26.4823 2.00000 31 -26.4410 2.00000 32 -26.4410 2.00000 33 -23.9566 2.00000 34 -23.9566 2.00000 35 -23.8131 2.00000 36 -23.8131 2.00000 37 -23.7344 2.00000 38 -23.7343 2.00000 39 -23.6836 2.00000 40 -23.6827 2.00000 41 -23.6093 2.00000 42 -23.6084 2.00000 43 -23.5913 2.00000 44 -23.5906 2.00000 45 -23.5178 2.00000 46 -23.5165 2.00000 47 -23.4772 2.00000 48 -23.4768 2.00000 49 -23.4323 2.00000 50 -23.4313 2.00000 51 -23.4175 2.00000 52 -23.4131 2.00000 53 -23.4007 2.00000 54 -23.3979 2.00000 55 -23.3912 2.00000 56 -23.3911 2.00000 57 -23.3202 2.00000 58 -23.3183 2.00000 59 -23.3088 2.00000 60 -23.3071 2.00000 61 -23.2971 2.00000 62 -23.2968 2.00000 63 -23.2677 2.00000 64 -23.2677 2.00000 65 -23.2251 2.00000 66 -23.2243 2.00000 67 -23.2039 2.00000 68 -23.2036 2.00000 69 -23.1347 2.00000 70 -23.1335 2.00000 71 -23.1187 2.00000 72 -23.1156 2.00000 73 -23.0977 2.00000 74 -23.0975 2.00000 75 -23.0862 2.00000 76 -23.0857 2.00000 77 -23.0752 2.00000 78 -23.0744 2.00000 79 -23.0704 2.00000 80 -23.0689 2.00000 81 -23.0608 2.00000 82 -23.0600 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-0.026023 -0.012249 0.006245 1.62012 11.60960 11.63198 0.021730 0.003505 -0.021195 1.32292 11.71384 13.15967 -0.009069 0.002012 0.034460 7.01416 7.17244 11.23390 0.001301 -0.007272 0.017943 0.79008 18.22355 14.12018 -0.009996 -0.011595 -0.010159 7.04295 0.45619 20.45092 0.041442 0.005614 0.019931 7.72583 8.46583 11.81586 0.010021 0.000726 0.014735 0.00303 16.93128 13.64005 0.002293 -0.003336 0.002179 7.53607 1.95114 20.90410 -0.009895 -0.018632 -0.018656 2.68042 7.81764 16.53390 -0.012914 -0.000506 0.002295 5.09789 17.59937 8.85547 0.005375 0.035160 -0.013305 2.52108 5.50639 19.71967 0.017960 0.010859 -0.023171 1.43599 8.07420 17.43155 0.001857 0.009448 0.006050 6.52664 17.26702 8.32570 -0.049602 0.027657 0.012317 1.36230 5.31585 20.70784 0.008020 0.033121 -0.013232 8.72441 0.38784 10.59096 0.009374 0.020368 0.013125 7.49257 10.70789 13.39298 -0.001844 0.011973 0.004550 -0.84812 15.02596 11.25447 -0.025773 0.026961 -0.011324 7.15419 0.21785 10.69051 -0.026023 -0.012249 0.006245 5.96741 10.88852 13.57146 0.003142 -0.003223 -0.015502 0.03549 14.18604 12.29518 -0.002836 0.029469 0.034074 1.06804 8.52743 11.77088 -0.000303 -0.002089 0.004541 6.69516 17.09767 13.83043 -0.003394 -0.008733 0.007909 0.51567 1.12605 21.15743 0.014116 -0.023915 0.009612 1.27176 8.38835 13.30898 -0.005931 -0.012406 -0.002709 6.35693 16.98047 12.30382 0.002818 0.000040 0.010146 0.85899 2.54511 20.60427 0.010351 0.038693 -0.017960 2.26137 8.22414 9.12497 -0.023075 -0.009289 -0.018710 3.01989 7.16645 8.23861 -0.012302 -0.004141 -0.020415 0.56556 24.34256 11.63198 0.021730 0.003505 -0.021195 5.79180 14.30068 13.69767 0.006979 -0.028469 0.013755 0.26836 24.44680 13.15967 -0.009069 0.002012 0.034460 6.26833 12.80012 13.81409 0.006913 -0.012017 0.013190 5.01562 19.18738 18.43056 0.001622 -0.038878 -0.003544 -0.02794 21.51573 19.60811 0.006215 -0.021408 0.018571 4.74378 20.75419 18.48569 0.000226 0.029246 0.010192 0.16516 19.91223 19.97169 0.004092 0.026357 -0.018408 5.95960 19.90540 11.23390 0.001301 -0.007272 0.017943 1.84464 5.49059 14.12018 -0.009996 -0.011595 -0.010159 5.98840 13.18915 20.45092 0.041442 0.005614 0.019931 0.57867 14.94466 17.72879 0.005459 -0.001931 -0.016965 6.67127 21.19879 11.81586 0.010021 0.000726 0.014735 1.05759 4.19833 13.64005 0.002293 -0.003336 0.002179 6.48151 14.68410 20.90410 -0.009895 -0.018632 -0.018656 -0.23015 14.33940 16.49318 0.001093 -0.012848 -0.006502 1.62586 20.55059 16.53390 -0.012914 -0.000506 0.002295 6.15245 4.86641 8.85547 0.005375 0.035160 -0.013305 1.46652 18.23935 19.71967 0.017960 0.010859 -0.023171 4.81563 10.41279 18.27026 -0.003416 -0.013143 0.000930 0.38144 20.80716 17.43155 0.001857 0.009448 0.006050 7.58120 4.53407 8.32570 -0.049602 0.027657 0.012317 0.30774 18.04881 20.70784 0.008020 0.033121 -0.013232 6.26894 9.88590 18.45002 0.012372 -0.003343 0.011539 6.43801 23.44084 13.39298 -0.001844 0.011973 0.004550 0.20644 2.29300 11.25447 -0.025773 0.026961 -0.011324 -0.52729 11.59766 15.44133 0.011559 0.004979 -0.021311 4.91285 23.62148 13.57146 0.003142 -0.003223 -0.015502 1.09005 1.45309 12.29518 -0.002836 0.029469 0.034074 0.57022 12.65754 15.05429 0.022094 -0.018825 -0.014130 0.01348 21.26039 11.77088 -0.000303 -0.002089 0.004541 7.74972 4.36471 13.83043 -0.003394 -0.008733 0.007909 -0.53889 13.85900 21.15743 0.014116 -0.023915 0.009612 6.56066 14.60568 16.74131 0.000637 -0.009174 -0.006581 0.21720 21.12130 13.30898 -0.005931 -0.012406 -0.002709 7.41149 4.24751 12.30382 0.002818 0.000040 0.010146 -0.19556 15.27807 20.60427 0.010351 0.038693 -0.017960 6.17818 13.08706 16.95434 0.021012 0.021518 0.014144 1.20681 20.95709 9.12497 -0.023075 -0.009289 -0.018710 5.03902 17.52270 16.88132 -0.000160 -0.003852 -0.004334 1.96533 19.89940 8.23861 -0.012302 -0.004141 -0.020415 3.59373 18.05008 17.22373 0.001999 -0.013073 -0.001651 6.84636 1.56772 13.69767 0.006979 -0.028469 0.013755 7.32288 0.06716 13.81409 0.006913 -0.012017 0.013190 6.07017 6.45443 18.43056 0.001622 -0.038878 -0.003544 1.02662 8.78277 19.60811 0.006215 -0.021408 0.018571 5.79834 8.02123 18.48569 0.000226 0.029246 0.010192 1.21972 7.17927 19.97169 0.004092 0.026357 -0.018408 1.63322 2.21170 17.72879 0.005459 -0.001931 -0.016965 0.82441 1.60645 16.49318 0.001093 -0.012848 -0.006502 3.76107 23.14574 18.27026 -0.003416 -0.013143 0.000930 5.21438 22.61885 18.45002 0.012372 -0.003343 0.011539 -1.58185 24.33062 15.44133 0.011559 0.004979 -0.021311 -0.48434 25.39050 15.05429 0.022094 -0.018825 -0.014130 7.61522 1.87272 16.74131 0.000637 -0.009174 -0.006581 7.23274 0.35411 16.95434 0.021012 0.021518 0.014144 6.09358 4.78974 16.88132 -0.000160 -0.003852 -0.004334 4.64829 5.31713 17.22373 0.001999 -0.013073 -0.001651 -0.65903 7.90994 9.16983 0.014577 -0.008844 0.001343 4.76664 9.90722 10.32123 -0.015592 0.000564 -0.002746 5.83017 6.67148 14.08467 -0.005103 -0.003349 -0.009478 1.93352 18.94805 11.27707 0.002751 0.004050 -0.007364 5.73078 2.57134 18.87244 -0.001778 0.004334 -0.000834 -1.71359 20.64289 9.16983 0.014577 -0.008844 0.001343 -0.80129 17.44244 16.67219 -0.001786 0.004509 0.004590 3.71208 22.64018 10.32123 -0.015592 0.000564 -0.002746 2.79299 15.67218 15.33266 -0.001746 0.008642 -0.005661 4.77561 19.40444 14.08467 -0.005103 -0.003349 -0.009478 2.98808 6.21510 11.27707 0.002751 0.004050 -0.007364 4.67622 15.30429 18.87244 -0.001778 0.004334 -0.000834 1.79001 12.70383 18.98895 0.000219 0.006160 -0.011469 0.25326 4.70948 16.67219 -0.001786 0.004509 0.004590 3.84755 2.93923 15.33266 -0.001746 0.008642 -0.005661 2.84457 -0.02913 18.98895 0.000219 0.006160 -0.011469 1.63159 9.79761 10.33294 -0.004528 -0.000477 0.003816 7.74875 10.37230 11.21842 -0.008312 -0.008125 0.005342 3.12062 5.99705 15.61772 -0.011340 0.000752 0.006693 4.70701 19.65299 9.62890 -0.010330 -0.003097 0.010271 2.81011 3.58718 18.36413 -0.012675 0.002829 -0.002440 0.57703 22.53057 10.33294 -0.004528 -0.000477 0.003816 5.96853 16.21111 15.52000 0.001380 0.003632 -0.013289 6.69419 23.10526 11.21842 -0.008312 -0.008125 0.005342 -0.15781 14.92024 14.47375 -0.006331 0.005504 0.002347 2.06606 18.73000 15.61772 -0.011340 0.000752 0.006693 5.76157 6.92003 9.62890 -0.010330 -0.003097 0.010271 1.75555 16.32014 18.36413 -0.012675 0.002829 -0.002440 4.51971 12.00179 19.93024 0.011997 0.005275 0.012680 7.02309 3.47816 15.52000 0.001380 0.003632 -0.013289 0.89675 2.18729 14.47375 -0.006331 0.005504 0.002347 3.46515 24.73474 19.93024 0.011997 0.005275 0.012680 ----------------------------------------------------------------------------------- total drift: 0.061277 -0.035874 0.176083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5790359138 eV energy without entropy= -1371.5790359138 energy(sigma->0) = -1371.57903591 d Force = 0.7955168E-03[ 0.532E-03, 0.106E-02] d Energy = 0.9675893E-03-0.172E-03 d Force =-0.4805027E+00[-0.477E+00,-0.484E+00] d Ewald =-0.4805010E+00-0.173E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3107355E-02 (-0.1723290E+00) number of electron 1119.9999959 magnetization augmentation part 70.0718851 magnetization free energy = -0.135067036452E+04 energy without entropy= -0.135067036452E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3645101E-02 (-0.4121661E-02) number of electron 1119.9999959 magnetization augmentation part 70.0750305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0424 1.0424 free energy = -0.135067400962E+04 energy without entropy= -0.135067400962E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2402262E-03 (-0.9638217E-04) number of electron 1119.9999959 magnetization augmentation part 70.0730843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 1.0955 1.7090 free energy = -0.135067376940E+04 energy without entropy= -0.135067376940E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3210931E-04 (-0.5418772E-04) number of electron 1119.9999959 magnetization augmentation part 70.0730843 magnetization free energy = -0.135067373729E+04 energy without entropy= -0.135067373729E+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 -43.4412 2 -42.8042 3 -43.4412 4 -42.8249 5 -42.9483 6 -42.9686 7 -42.7410 8 -42.8042 9 -42.6123 10 -42.8249 11 -42.9483 12 -43.0240 13 -42.9686 14 -42.7410 15 -42.6123 16 -43.0240 17 -98.0953 18 -98.8975 19 -98.8011 20 -98.1217 21 -98.0953 22 -98.6577 23 -98.8703 24 -98.8975 25 -98.8011 26 -98.1217 27 -98.9344 28 -98.6577 29 -98.8703 30 -98.5781 31 -98.9344 32 -98.5781 33 -77.6864 34 -77.8923 35 -77.9167 36 -77.2698 37 -78.8813 38 -77.6864 39 -78.2065 40 -78.5154 41 -78.3784 42 -78.5160 43 -77.6268 44 -78.4263 45 -78.4592 46 -77.4676 47 -78.5337 48 -78.0964 49 -77.9617 50 -77.8923 51 -78.3940 52 -78.4670 53 -77.9167 54 -78.3333 55 -78.6269 56 -78.4576 57 -78.3947 58 -77.7835 59 -77.2698 60 -77.9671 61 -78.2004 62 -78.6770 63 -78.6834 64 -78.9229 65 -78.5828 66 -78.6479 67 -78.4785 68 -77.9719 69 -78.8813 70 -78.8604 71 -79.3193 72 -78.6329 73 -78.7571 74 -78.8864 75 -78.1573 76 -78.2065 77 -78.5154 78 -78.1713 79 -78.3784 80 -78.5160 81 -77.6268 82 -78.5332 83 -78.4263 84 -78.4592 85 -77.4676 86 -78.4637 87 -78.5337 88 -78.0964 89 -77.9617 90 -78.5671 91 -78.3940 92 -78.4670 93 -78.1707 94 -78.3333 95 -78.6269 96 -78.3236 97 -78.4576 98 -78.3947 99 -77.7835 100 -78.4069 101 -77.9671 102 -78.2004 103 -77.9212 104 -78.6770 105 -78.8748 106 -78.4832 107 -78.5790 108 -78.6834 109 -78.9229 110 -78.5828 111 -78.7135 112 -78.6479 113 -78.4785 114 -77.9719 115 -78.9128 116 -78.8604 117 -79.3193 118 -79.1289 119 -78.6329 120 -78.7571 121 -78.8864 122 -78.6519 123 -78.1573 124 -78.6456 125 -78.1713 126 -78.5332 127 -78.4637 128 -78.5671 129 -78.1707 130 -78.3236 131 -78.4069 132 -77.9212 133 -78.8748 134 -78.4832 135 -78.5790 136 -78.7135 137 -78.9128 138 -79.1289 139 -78.6519 140 -78.6456 141 -42.6214 142 -42.1995 143 -41.9283 144 -42.3598 145 -41.9454 146 -42.1600 147 -41.3947 148 -41.7058 149 -42.4117 150 -42.3473 151 -41.9366 152 -41.9741 153 -41.7313 154 -42.4141 155 -41.7996 156 -41.1727 157 -42.6214 158 -42.1649 159 -42.5711 160 -42.1995 161 -42.1642 162 -42.6720 163 -41.6748 164 -42.1945 165 -42.8424 166 -42.1550 167 -42.1963 168 -41.8057 169 -41.6479 170 -42.2506 171 -41.9283 172 -42.6582 173 -42.3598 174 -42.3761 175 -41.4969 176 -42.7028 177 -42.1790 178 -40.8788 179 -41.9454 180 -42.1600 181 -41.3947 182 -41.7764 183 -41.7058 184 -42.4117 185 -42.3473 186 -42.2780 187 -41.9366 188 -41.9741 189 -41.7313 190 -42.1105 191 -42.4141 192 -41.7996 193 -41.1727 194 -42.3361 195 -42.1649 196 -42.5711 197 -42.5332 198 -42.1642 199 -42.6720 200 -42.7236 201 -41.6748 202 -42.1945 203 -42.8424 204 -42.1764 205 -42.1550 206 -42.1963 207 -41.8057 208 -41.9367 209 -41.6479 210 -42.2110 211 -42.2506 212 -42.2098 213 -42.6582 214 -42.3761 215 -41.4969 216 -42.7028 217 -42.1790 218 -40.8788 219 -41.7764 220 -42.2780 221 -42.1105 222 -42.3361 223 -42.5332 224 -42.7236 225 -42.1764 226 -41.9367 227 -42.2110 228 -42.2098 229 -39.3555 230 -38.6321 231 -38.8518 232 -38.7433 233 -38.7654 234 -39.3555 235 -39.1017 236 -38.6321 237 -38.8051 238 -38.8518 239 -38.7433 240 -38.7654 241 -38.7924 242 -39.1017 243 -38.8051 244 -38.7924 245 -96.6036 246 -96.4638 247 -97.0911 248 -96.7757 249 -96.6956 250 -96.6036 251 -97.4039 252 -96.4638 253 -97.2077 254 -97.0911 255 -96.7757 256 -96.6956 257 -96.1507 258 -97.4039 259 -97.2077 260 -96.1507 E-fermi : -3.4232 XC(G=0): -4.1928 alpha+bet : -3.4415 Fermi energy: -3.4232283698 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0573 2.00000 2 -32.0573 2.00000 3 -31.8197 2.00000 4 -31.8197 2.00000 5 -31.5805 2.00000 6 -31.5805 2.00000 7 -31.5405 2.00000 8 -31.5405 2.00000 9 -31.5246 2.00000 10 -31.5246 2.00000 11 -31.4942 2.00000 12 -31.4942 2.00000 13 -31.4666 2.00000 14 -31.4666 2.00000 15 -31.3539 2.00000 16 -31.3539 2.00000 17 -27.3438 2.00000 18 -27.3438 2.00000 19 -27.2938 2.00000 20 -27.2938 2.00000 21 -27.2715 2.00000 22 -27.2715 2.00000 23 -27.1379 2.00000 24 -27.1379 2.00000 25 -27.0342 2.00000 26 -27.0342 2.00000 27 -26.9652 2.00000 28 -26.9652 2.00000 29 -26.4785 2.00000 30 -26.4785 2.00000 31 -26.4336 2.00000 32 -26.4336 2.00000 33 -23.9565 2.00000 34 -23.9565 2.00000 35 -23.8121 2.00000 36 -23.8121 2.00000 37 -23.7340 2.00000 38 -23.7339 2.00000 39 -23.6872 2.00000 40 -23.6863 2.00000 41 -23.6129 2.00000 42 -23.6120 2.00000 43 -23.5880 2.00000 44 -23.5874 2.00000 45 -23.5149 2.00000 46 -23.5136 2.00000 47 -23.4734 2.00000 48 -23.4730 2.00000 49 -23.4319 2.00000 50 -23.4308 2.00000 51 -23.4166 2.00000 52 -23.4124 2.00000 53 -23.3980 2.00000 54 -23.3954 2.00000 55 -23.3892 2.00000 56 -23.3890 2.00000 57 -23.3148 2.00000 58 -23.3130 2.00000 59 -23.3026 2.00000 60 -23.3013 2.00000 61 -23.2942 2.00000 62 -23.2935 2.00000 63 -23.2591 2.00000 64 -23.2591 2.00000 65 -23.2244 2.00000 66 -23.2235 2.00000 67 -23.1984 2.00000 68 -23.1979 2.00000 69 -23.1353 2.00000 70 -23.1338 2.00000 71 -23.1160 2.00000 72 -23.1129 2.00000 73 -23.1002 2.00000 74 -23.0995 2.00000 75 -23.0812 2.00000 76 -23.0800 2.00000 77 -23.0669 2.00000 78 -23.0669 2.00000 79 -23.0655 2.00000 80 -23.0646 2.00000 81 -23.0565 2.00000 82 -23.0557 2.00000 83 -23.0403 2.00000 84 -23.0389 2.00000 85 -23.0282 2.00000 86 -23.0279 2.00000 87 -23.0011 2.00000 88 -23.0004 2.00000 89 -22.9898 2.00000 90 -22.9898 2.00000 91 -22.9210 2.00000 92 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-.366E-01 0.399E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.44661 15.11511 10.24898 0.013026 0.063260 0.003246 -0.38315 6.32383 12.70566 0.030609 0.016676 0.001804 2.50117 2.38215 10.24898 0.013026 0.063260 0.003246 1.49721 10.13989 15.96600 -0.006561 0.002545 -0.012428 5.97264 15.31746 9.83935 -0.045948 0.008667 -0.007126 8.37084 7.56533 18.87062 0.032437 0.011491 0.011919 3.71880 12.76872 12.81773 0.007276 -0.012530 0.001255 -1.43771 19.05678 12.70566 0.030609 0.016676 0.001804 8.04487 13.97868 18.85389 -0.034443 -0.007894 -0.028108 0.44265 22.87284 15.96600 -0.006561 0.002545 -0.012428 7.02720 2.58451 9.83935 -0.045948 0.008667 -0.007126 6.19460 10.22175 15.94511 -0.011837 -0.013306 -0.036726 7.31629 20.29828 18.87062 0.032437 0.011491 0.011919 4.77335 0.03576 12.81773 0.007276 -0.012530 0.001255 9.09943 1.24572 18.85389 -0.034443 -0.007894 -0.028108 5.14004 22.95470 15.94511 -0.011837 -0.013306 -0.036726 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21.26039 11.77142 -0.000281 0.001414 -0.003018 7.75018 4.36391 13.83073 -0.006546 -0.015030 0.015317 -0.53517 13.86051 21.15768 0.013730 -0.030019 0.007055 6.56043 14.60615 16.74171 0.001273 -0.015306 -0.002884 0.21691 21.12079 13.30946 -0.012932 -0.022528 -0.017928 7.41162 4.24714 12.30409 -0.004785 -0.008288 0.004292 -0.19343 15.27871 20.60376 0.011143 0.033386 -0.027885 6.17863 13.08659 16.95441 0.034311 0.045542 0.024802 1.20501 20.95645 9.12348 -0.020773 0.006121 -0.013445 5.03927 17.52208 16.88193 0.003757 -0.007268 -0.013475 1.96190 19.89979 8.23517 0.002864 -0.005482 -0.029978 3.59348 18.04837 17.22519 0.015969 -0.016912 0.001853 6.84800 1.56692 13.69997 0.004755 -0.045252 0.005613 7.32488 0.06648 13.81112 0.034301 -0.039732 0.038599 6.06947 6.45508 18.43128 -0.000748 -0.059144 -0.008598 1.02689 8.78269 19.60923 0.000514 -0.034883 0.020852 5.79773 8.02047 18.48512 -0.012076 0.051007 0.006066 1.21929 7.17863 19.97253 0.009772 0.029515 -0.023351 1.63382 2.21143 17.72766 0.005505 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4.77555 19.40416 14.08437 -0.006376 -0.003963 -0.009270 2.98804 6.21629 11.27587 0.003103 0.001829 -0.008179 4.67600 15.30357 18.87346 -0.000908 0.002486 0.000134 1.78998 12.70357 18.98771 0.000187 0.006650 -0.013085 0.25256 4.70938 16.67172 -0.002828 0.003910 0.004141 3.84700 2.93876 15.33196 -0.001656 0.012052 -0.002433 2.84454 -0.02938 18.98771 0.000187 0.006650 -0.013085 1.63074 9.79679 10.33369 -0.002595 0.003161 0.000738 7.74725 10.37112 11.21976 -0.005860 -0.006614 0.003474 3.12000 5.99708 15.61759 -0.009980 0.000821 0.007604 4.70660 19.65318 9.62862 -0.008861 0.001002 0.013429 2.80999 3.58689 18.36279 -0.009895 0.005061 0.000256 0.57618 22.52975 10.33369 -0.002595 0.003161 0.000738 5.96806 16.21038 15.51907 0.000920 0.003443 -0.009469 6.69269 23.10408 11.21976 -0.005860 -0.006614 0.003474 -0.15836 14.91897 14.47304 -0.005709 0.006697 0.005217 2.06544 18.73003 15.61759 -0.009980 0.000821 0.007604 5.76116 6.92023 9.62862 -0.008861 0.001002 0.013429 1.75544 16.31984 18.36279 -0.009895 0.005061 0.000256 4.52080 12.00381 19.92946 0.012113 0.003871 0.013485 7.02261 3.47742 15.51907 0.000920 0.003443 -0.009469 0.89620 2.18601 14.47304 -0.005709 0.006697 0.005217 3.46624 24.73676 19.92946 0.012113 0.003871 0.013485 ----------------------------------------------------------------------------------- total drift: 0.055191 -0.066653 0.168941 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5783619431 eV energy without entropy= -1371.5783619431 energy(sigma->0) = -1371.57836194 d Force =-0.1028825E-02[-0.312E-02, 0.106E-02] d Energy =-0.6739707E-03-0.355E-03 d Force =-0.9381932E+00[-0.923E+00,-0.953E+00] d Ewald =-0.9381887E+00-0.448E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1910928E-02 (-0.9629389E-01) number of electron 1119.9999964 magnetization augmentation part 70.0751900 magnetization free energy = -0.135067185847E+04 energy without entropy= -0.135067185847E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2127394E-02 (-0.2338827E-02) number of electron 1119.9999964 magnetization augmentation part 70.0734210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9853 0.9853 free energy = -0.135067398587E+04 energy without entropy= -0.135067398587E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1377315E-03 (-0.4982637E-04) number of electron 1119.9999964 magnetization augmentation part 70.0745552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 1.1313 1.6205 free energy = -0.135067384813E+04 energy without entropy= -0.135067384813E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1976050E-04 (-0.2877469E-04) number of electron 1119.9999964 magnetization augmentation part 70.0745552 magnetization free energy = -0.135067382837E+04 energy without entropy= -0.135067382837E+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 -43.4436 2 -42.8034 3 -43.4436 4 -42.8265 5 -42.9503 6 -42.9693 7 -42.7421 8 -42.8034 9 -42.6149 10 -42.8265 11 -42.9503 12 -43.0219 13 -42.9693 14 -42.7421 15 -42.6149 16 -43.0219 17 -98.0910 18 -98.8989 19 -98.7975 20 -98.1191 21 -98.0910 22 -98.6534 23 -98.8712 24 -98.8989 25 -98.7975 26 -98.1191 27 -98.9321 28 -98.6534 29 -98.8712 30 -98.5805 31 -98.9321 32 -98.5805 33 -77.6871 34 -77.8966 35 -77.9204 36 -77.2566 37 -78.8822 38 -77.6871 39 -78.2069 40 -78.5226 41 -78.3782 42 -78.5173 43 -77.6280 44 -78.4230 45 -78.4552 46 -77.4575 47 -78.5401 48 -78.0982 49 -77.9631 50 -77.8966 51 -78.3905 52 -78.4617 53 -77.9204 54 -78.3319 55 -78.6320 56 -78.4574 57 -78.3906 58 -77.7899 59 -77.2566 60 -77.9680 61 -78.1995 62 -78.6803 63 -78.6849 64 -78.9221 65 -78.5851 66 -78.6484 67 -78.4804 68 -77.9717 69 -78.8822 70 -78.8616 71 -79.3154 72 -78.6355 73 -78.7575 74 -78.8873 75 -78.1575 76 -78.2069 77 -78.5226 78 -78.1731 79 -78.3782 80 -78.5173 81 -77.6280 82 -78.5288 83 -78.4230 84 -78.4552 85 -77.4575 86 -78.4618 87 -78.5401 88 -78.0982 89 -77.9631 90 -78.5667 91 -78.3905 92 -78.4617 93 -78.1747 94 -78.3319 95 -78.6320 96 -78.3190 97 -78.4574 98 -78.3906 99 -77.7899 100 -78.4089 101 -77.9680 102 -78.1995 103 -77.9215 104 -78.6803 105 -78.8746 106 -78.4825 107 -78.5784 108 -78.6849 109 -78.9221 110 -78.5851 111 -78.7160 112 -78.6484 113 -78.4804 114 -77.9717 115 -78.9105 116 -78.8616 117 -79.3154 118 -79.1306 119 -78.6355 120 -78.7575 121 -78.8873 122 -78.6521 123 -78.1575 124 -78.6462 125 -78.1731 126 -78.5288 127 -78.4618 128 -78.5667 129 -78.1747 130 -78.3190 131 -78.4089 132 -77.9215 133 -78.8746 134 -78.4825 135 -78.5784 136 -78.7160 137 -78.9105 138 -79.1306 139 -78.6521 140 -78.6462 141 -42.6262 142 -42.1969 143 -41.9302 144 -42.3598 145 -41.9504 146 -42.1642 147 -41.3968 148 -41.7099 149 -42.4086 150 -42.3425 151 -41.9379 152 -41.9681 153 -41.7170 154 -42.4153 155 -41.8093 156 -41.1703 157 -42.6262 158 -42.1692 159 -42.5670 160 -42.1969 161 -42.1640 162 -42.6718 163 -41.6749 164 -42.1920 165 -42.8414 166 -42.1600 167 -42.1959 168 -41.8067 169 -41.6432 170 -42.2461 171 -41.9302 172 -42.6624 173 -42.3598 174 -42.3674 175 -41.4911 176 -42.7054 177 -42.1743 178 -40.8781 179 -41.9504 180 -42.1642 181 -41.3968 182 -41.7774 183 -41.7099 184 -42.4086 185 -42.3425 186 -42.2743 187 -41.9379 188 -41.9681 189 -41.7170 190 -42.1115 191 -42.4153 192 -41.8093 193 -41.1703 194 -42.3329 195 -42.1692 196 -42.5670 197 -42.5323 198 -42.1640 199 -42.6718 200 -42.7241 201 -41.6749 202 -42.1920 203 -42.8414 204 -42.1792 205 -42.1600 206 -42.1959 207 -41.8067 208 -41.9410 209 -41.6432 210 -42.2092 211 -42.2461 212 -42.2127 213 -42.6624 214 -42.3674 215 -41.4911 216 -42.7054 217 -42.1743 218 -40.8781 219 -41.7774 220 -42.2743 221 -42.1115 222 -42.3329 223 -42.5323 224 -42.7241 225 -42.1792 226 -41.9410 227 -42.2092 228 -42.2127 229 -39.3553 230 -38.6322 231 -38.8516 232 -38.7437 233 -38.7654 234 -39.3553 235 -39.1025 236 -38.6322 237 -38.8047 238 -38.8516 239 -38.7437 240 -38.7654 241 -38.7931 242 -39.1025 243 -38.8047 244 -38.7931 245 -96.6037 246 -96.4621 247 -97.0915 248 -96.7758 249 -96.6963 250 -96.6037 251 -97.4036 252 -96.4621 253 -97.2054 254 -97.0915 255 -96.7758 256 -96.6963 257 -96.1495 258 -97.4036 259 -97.2054 260 -96.1495 E-fermi : -3.4280 XC(G=0): -4.1958 alpha+bet : -3.4415 Fermi energy: -3.4279619261 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0571 2.00000 2 -32.0571 2.00000 3 -31.8204 2.00000 4 -31.8204 2.00000 5 -31.5803 2.00000 6 -31.5803 2.00000 7 -31.5401 2.00000 8 -31.5401 2.00000 9 -31.5252 2.00000 10 -31.5252 2.00000 11 -31.4943 2.00000 12 -31.4943 2.00000 13 -31.4669 2.00000 14 -31.4669 2.00000 15 -31.3540 2.00000 16 -31.3540 2.00000 17 -27.3451 2.00000 18 -27.3451 2.00000 19 -27.2968 2.00000 20 -27.2968 2.00000 21 -27.2722 2.00000 22 -27.2722 2.00000 23 -27.1403 2.00000 24 -27.1403 2.00000 25 -27.0364 2.00000 26 -27.0364 2.00000 27 -26.9656 2.00000 28 -26.9656 2.00000 29 -26.4825 2.00000 30 -26.4825 2.00000 31 -26.4378 2.00000 32 -26.4378 2.00000 33 -23.9525 2.00000 34 -23.9525 2.00000 35 -23.8127 2.00000 36 -23.8127 2.00000 37 -23.7331 2.00000 38 -23.7331 2.00000 39 -23.6856 2.00000 40 -23.6847 2.00000 41 -23.6127 2.00000 42 -23.6118 2.00000 43 -23.5879 2.00000 44 -23.5873 2.00000 45 -23.5153 2.00000 46 -23.5140 2.00000 47 -23.4736 2.00000 48 -23.4732 2.00000 49 -23.4323 2.00000 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0.002218 -0.006402 0.002065 7.53668 1.95151 20.90421 -0.012655 -0.013582 -0.015425 2.68046 7.81772 16.53386 -0.014335 0.000005 0.003350 5.09753 17.59931 8.85555 0.002138 0.041638 -0.010953 2.52141 5.50678 19.71971 0.026041 0.003498 -0.034844 1.43619 8.07435 17.43199 0.003477 0.009731 0.005100 6.52666 17.26719 8.32563 -0.059483 0.025464 0.015921 1.36279 5.31584 20.70781 0.007594 0.031306 -0.013862 8.72428 0.38837 10.59170 0.002871 0.024357 0.010632 7.49230 10.70763 13.39294 -0.003505 0.012614 0.006325 -0.84797 15.02648 11.25463 -0.029044 0.031192 -0.010801 7.15419 0.21770 10.68992 -0.030782 -0.014051 0.006938 5.96728 10.88864 13.57149 0.000649 -0.003578 -0.015749 0.03550 14.18785 12.29623 -0.001718 0.030126 0.039515 1.06797 8.52743 11.77102 -0.000366 -0.001455 0.002802 6.69528 17.09747 13.83050 -0.003758 -0.010582 0.009384 0.51661 1.12643 21.15749 0.014598 -0.024904 0.008572 1.27169 8.38822 13.30911 -0.007722 -0.015162 -0.006649 6.35696 16.98037 12.30388 0.000374 -0.003069 0.008049 0.85954 2.54527 20.60414 0.010795 0.036625 -0.021155 2.26092 8.22397 9.12459 -0.023119 -0.005454 -0.017685 3.01902 7.16655 8.23774 -0.009465 -0.004579 -0.023837 0.56538 24.34256 11.63242 0.023073 0.005453 -0.018728 5.79222 14.30047 13.69826 0.007177 -0.032599 0.011564 0.26842 24.44726 13.16007 -0.009576 0.001232 0.036635 6.26883 12.79994 13.81334 0.014607 -0.019212 0.019476 5.01544 19.18755 18.43074 0.000614 -0.044244 -0.004672 -0.02787 21.51571 19.60839 0.004994 -0.025007 0.019153 4.74363 20.75399 18.48555 -0.003490 0.034787 0.009436 0.16505 19.91206 19.97191 0.005258 0.027657 -0.020219 5.95962 19.90520 11.23383 0.004390 -0.006829 0.021745 1.84456 5.49027 14.12038 -0.012065 -0.013083 -0.013893 5.98883 13.18932 20.45105 0.042798 0.008981 0.021031 0.57882 14.94459 17.72851 0.005561 -0.001796 -0.017442 6.67125 21.19861 11.81587 0.010497 -0.002664 0.016038 1.05752 4.19808 13.64006 0.002218 -0.006402 0.002065 6.48212 14.68446 20.90421 -0.012655 -0.013582 -0.015425 -0.23015 14.33902 16.49318 0.000790 -0.012253 -0.010098 1.62590 20.55067 16.53386 -0.014335 0.000005 0.003350 6.15208 4.86635 8.85555 0.002138 0.041638 -0.010953 1.46685 18.23974 19.71971 0.026041 0.003498 -0.034844 4.81555 10.41292 18.27019 -0.002258 -0.015572 -0.000215 0.38163 20.80730 17.43199 0.003477 0.009731 0.005100 7.58122 4.53424 8.32563 -0.059483 0.025464 0.015921 0.30824 18.04880 20.70781 0.007594 0.031306 -0.013862 6.26879 9.88615 18.45008 0.014820 -0.004628 0.014453 6.43774 23.44059 13.39294 -0.003505 0.012614 0.006325 0.20659 2.29353 11.25463 -0.029044 0.031192 -0.010801 -0.52748 11.59733 15.44059 0.013048 0.004176 -0.022812 4.91272 23.62159 13.57149 0.000649 -0.003578 -0.015749 1.09006 1.45489 12.29623 -0.001718 0.030126 0.039515 0.56988 12.65729 15.05383 0.022414 -0.018633 -0.014670 0.01341 21.26039 11.77102 -0.000366 -0.001455 0.002802 7.74984 4.36451 13.83050 -0.003758 -0.010582 0.009384 -0.53794 13.85939 21.15749 0.014598 -0.024904 0.008572 6.56060 14.60580 16.74141 0.000853 -0.010317 -0.005666 0.21713 21.12117 13.30911 -0.007722 -0.015162 -0.006649 7.41152 4.24742 12.30388 0.000374 -0.003069 0.008049 -0.19502 15.27823 20.60414 0.010795 0.036625 -0.021155 6.17829 13.08694 16.95435 0.024687 0.028235 0.017135 1.20636 20.95693 9.12459 -0.023119 -0.005454 -0.017685 5.03908 17.52254 16.88147 0.001048 -0.005182 -0.006440 1.96446 19.89950 8.23774 -0.009465 -0.004579 -0.023837 3.59367 18.04965 17.22410 0.005456 -0.014487 -0.000770 6.84678 1.56752 13.69826 0.007177 -0.032599 0.011564 7.32339 0.06699 13.81334 0.014607 -0.019212 0.019476 6.07000 6.45459 18.43074 0.000614 -0.044244 -0.004672 1.02669 8.78275 19.60839 0.004994 -0.025007 0.019153 5.79819 8.02104 18.48555 -0.003490 0.034787 0.009436 1.21961 7.17911 19.97191 0.005258 0.027657 -0.020219 1.63338 2.21164 17.72851 0.005561 -0.001796 -0.017442 0.82440 1.60607 16.49318 0.000790 -0.012253 -0.010098 3.76099 23.14587 18.27019 -0.002258 -0.015572 -0.000215 5.21423 22.61911 18.45008 0.014820 -0.004628 0.014453 -1.58203 24.33029 15.44059 0.013048 0.004176 -0.022812 -0.48468 25.39025 15.05383 0.022414 -0.018633 -0.014670 7.61516 1.87284 16.74141 0.000853 -0.010317 -0.005666 7.23285 0.35399 16.95435 0.024687 0.028235 0.017135 6.09364 4.78959 16.88147 0.001048 -0.005182 -0.006440 4.64823 5.31669 17.22410 0.005456 -0.014487 -0.000770 -0.65937 7.91004 9.17004 0.013151 -0.010736 0.001130 4.76637 9.90713 10.32136 -0.016147 0.000349 -0.002536 5.83015 6.67141 14.08459 -0.006012 -0.003459 -0.009572 1.93351 18.94836 11.27677 0.003636 0.003680 -0.008948 5.73072 2.57115 18.87270 -0.001636 0.004004 -0.001423 -1.71393 20.64299 9.17004 0.013151 -0.010736 0.001130 -0.80147 17.44241 16.67207 -0.001929 0.004117 0.003677 3.71181 22.64009 10.32136 -0.016147 0.000349 -0.002536 2.79285 15.67206 15.33248 -0.001438 0.008879 -0.005571 4.77559 19.40437 14.08459 -0.006012 -0.003459 -0.009572 2.98807 6.21540 11.27677 0.003636 0.003680 -0.008948 4.67616 15.30411 18.87270 -0.001636 0.004004 -0.001423 1.79000 12.70376 18.98863 0.000475 0.005631 -0.013276 0.25308 4.70946 16.67207 -0.001929 0.004117 0.003677 3.84741 2.93911 15.33248 -0.001438 0.008879 -0.005571 2.84456 -0.02919 18.98863 0.000475 0.005631 -0.013276 1.63137 9.79740 10.33313 -0.004864 -0.000451 0.003470 7.74837 10.37200 11.21876 -0.009513 -0.008934 0.006783 3.12046 5.99706 15.61768 -0.010461 0.000915 0.007859 4.70690 19.65304 9.62883 -0.010477 -0.000259 0.011134 2.81008 3.58711 18.36379 -0.011059 0.003570 -0.002652 0.57682 22.53036 10.33313 -0.004864 -0.000451 0.003470 5.96841 16.21093 15.51976 0.000570 0.003134 -0.011755 6.69381 23.10496 11.21876 -0.009513 -0.008934 0.006783 -0.15795 14.91992 14.47357 -0.006225 0.005734 0.004500 2.06590 18.73001 15.61768 -0.010461 0.000915 0.007859 5.76146 6.92008 9.62883 -0.010477 -0.000259 0.011134 1.75552 16.32006 18.36379 -0.011059 0.003570 -0.002652 4.51999 12.00230 19.93004 0.013568 0.007342 0.012154 7.02297 3.47797 15.51976 0.000570 0.003134 -0.011755 0.89661 2.18696 14.47357 -0.006225 0.005734 0.004500 3.46543 24.73525 19.93004 0.013568 0.007342 0.012154 ----------------------------------------------------------------------------------- total drift: 0.043779 -0.054834 0.155526 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5792013510 eV energy without entropy= -1371.5792013510 energy(sigma->0) = -1371.57920135 d Force = 0.9012258E-03[-0.526E-03, 0.233E-02] d Energy = 0.8394079E-03 0.618E-04 d Force = 0.6967930E+00[ 0.705E+00, 0.688E+00] d Ewald = 0.6967910E+00 0.204E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2578528E-02 (-0.1051801E+00) number of electron 1119.9999961 magnetization augmentation part 70.0727327 magnetization free energy = -0.135067642666E+04 energy without entropy= -0.135067642666E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2296742E-02 (-0.2612585E-02) number of electron 1119.9999961 magnetization augmentation part 70.0746307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9878 0.9878 free energy = -0.135067872340E+04 energy without entropy= -0.135067872340E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1556402E-03 (-0.6304648E-04) number of electron 1119.9999961 magnetization augmentation part 70.0733674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3673 1.1182 1.6164 free energy = -0.135067856776E+04 energy without entropy= -0.135067856776E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2614754E-04 (-0.3567250E-04) number of electron 1119.9999961 magnetization augmentation part 70.0733674 magnetization free energy = -0.135067854162E+04 energy without entropy= -0.135067854162E+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 -43.4408 2 -42.8030 3 -43.4408 4 -42.8278 5 -42.9495 6 -42.9725 7 -42.7418 8 -42.8030 9 -42.6164 10 -42.8278 11 -42.9495 12 -43.0163 13 -42.9725 14 -42.7418 15 -42.6164 16 -43.0163 17 -98.0943 18 -98.8967 19 -98.7991 20 -98.1224 21 -98.0943 22 -98.6565 23 -98.8693 24 -98.8967 25 -98.7991 26 -98.1224 27 -98.9353 28 -98.6565 29 -98.8693 30 -98.5760 31 -98.9353 32 -98.5760 33 -77.6921 34 -77.9011 35 -77.9225 36 -77.2459 37 -78.8798 38 -77.6921 39 -78.2003 40 -78.5194 41 -78.3801 42 -78.5173 43 -77.6315 44 -78.4176 45 -78.4558 46 -77.4565 47 -78.5468 48 -78.0960 49 -77.9601 50 -77.9011 51 -78.3889 52 -78.4604 53 -77.9225 54 -78.3332 55 -78.6321 56 -78.4483 57 -78.3921 58 -77.7939 59 -77.2459 60 -77.9779 61 -78.1960 62 -78.6758 63 -78.6825 64 -78.9224 65 -78.5860 66 -78.6505 67 -78.4796 68 -77.9752 69 -78.8798 70 -78.8574 71 -79.3148 72 -78.6336 73 -78.7562 74 -78.8872 75 -78.1575 76 -78.2003 77 -78.5194 78 -78.1739 79 -78.3801 80 -78.5173 81 -77.6315 82 -78.5209 83 -78.4176 84 -78.4558 85 -77.4565 86 -78.4649 87 -78.5468 88 -78.0960 89 -77.9601 90 -78.5717 91 -78.3889 92 -78.4604 93 -78.1748 94 -78.3332 95 -78.6321 96 -78.3104 97 -78.4483 98 -78.3921 99 -77.7939 100 -78.4172 101 -77.9779 102 -78.1960 103 -77.9207 104 -78.6758 105 -78.8738 106 -78.4803 107 -78.5840 108 -78.6825 109 -78.9224 110 -78.5860 111 -78.7154 112 -78.6505 113 -78.4796 114 -77.9752 115 -78.9093 116 -78.8574 117 -79.3148 118 -79.1310 119 -78.6336 120 -78.7562 121 -78.8872 122 -78.6525 123 -78.1575 124 -78.6460 125 -78.1739 126 -78.5209 127 -78.4649 128 -78.5717 129 -78.1748 130 -78.3104 131 -78.4172 132 -77.9207 133 -78.8738 134 -78.4803 135 -78.5840 136 -78.7154 137 -78.9093 138 -79.1310 139 -78.6525 140 -78.6460 141 -42.6276 142 -42.1893 143 -41.9287 144 -42.3510 145 -41.9501 146 -42.1650 147 -41.4039 148 -41.7045 149 -42.4116 150 -42.3476 151 -41.9405 152 -41.9616 153 -41.7177 154 -42.4171 155 -41.8078 156 -41.1912 157 -42.6276 158 -42.1652 159 -42.5603 160 -42.1893 161 -42.1595 162 -42.6644 163 -41.6701 164 -42.1907 165 -42.8424 166 -42.1626 167 -42.1991 168 -41.8032 169 -41.6495 170 -42.2514 171 -41.9287 172 -42.6651 173 -42.3510 174 -42.3664 175 -41.4893 176 -42.7148 177 -42.1706 178 -40.8828 179 -41.9501 180 -42.1650 181 -41.4039 182 -41.7785 183 -41.7045 184 -42.4116 185 -42.3476 186 -42.2749 187 -41.9405 188 -41.9616 189 -41.7177 190 -42.1153 191 -42.4171 192 -41.8078 193 -41.1912 194 -42.3264 195 -42.1652 196 -42.5603 197 -42.5348 198 -42.1595 199 -42.6644 200 -42.7334 201 -41.6701 202 -42.1907 203 -42.8424 204 -42.1735 205 -42.1626 206 -42.1991 207 -41.8032 208 -41.9426 209 -41.6495 210 -42.2065 211 -42.2514 212 -42.2117 213 -42.6651 214 -42.3664 215 -41.4893 216 -42.7148 217 -42.1706 218 -40.8828 219 -41.7785 220 -42.2749 221 -42.1153 222 -42.3264 223 -42.5348 224 -42.7334 225 -42.1735 226 -41.9426 227 -42.2065 228 -42.2117 229 -39.3542 230 -38.6307 231 -38.8505 232 -38.7437 233 -38.7652 234 -39.3542 235 -39.1030 236 -38.6307 237 -38.8043 238 -38.8505 239 -38.7437 240 -38.7652 241 -38.7933 242 -39.1030 243 -38.8043 244 -38.7933 245 -96.6033 246 -96.4620 247 -97.0903 248 -96.7756 249 -96.6972 250 -96.6033 251 -97.4045 252 -96.4620 253 -97.2079 254 -97.0903 255 -96.7756 256 -96.6972 257 -96.1486 258 -97.4045 259 -97.2079 260 -96.1486 E-fermi : -3.4263 XC(G=0): -4.1928 alpha+bet : -3.4415 Fermi energy: -3.4263197331 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0561 2.00000 2 -32.0561 2.00000 3 -31.8210 2.00000 4 -31.8210 2.00000 5 -31.5792 2.00000 6 -31.5792 2.00000 7 -31.5397 2.00000 8 -31.5397 2.00000 9 -31.5255 2.00000 10 -31.5255 2.00000 11 -31.4941 2.00000 12 -31.4941 2.00000 13 -31.4669 2.00000 14 -31.4669 2.00000 15 -31.3524 2.00000 16 -31.3524 2.00000 17 -27.3437 2.00000 18 -27.3437 2.00000 19 -27.2950 2.00000 20 -27.2949 2.00000 21 -27.2714 2.00000 22 -27.2714 2.00000 23 -27.1376 2.00000 24 -27.1376 2.00000 25 -27.0354 2.00000 26 -27.0354 2.00000 27 -26.9663 2.00000 28 -26.9663 2.00000 29 -26.4782 2.00000 30 -26.4782 2.00000 31 -26.4307 2.00000 32 -26.4307 2.00000 33 -23.9484 2.00000 34 -23.9484 2.00000 35 -23.8162 2.00000 36 -23.8162 2.00000 37 -23.7322 2.00000 38 -23.7321 2.00000 39 -23.6842 2.00000 40 -23.6833 2.00000 41 -23.6115 2.00000 42 -23.6106 2.00000 43 -23.5886 2.00000 44 -23.5879 2.00000 45 -23.5125 2.00000 46 -23.5112 2.00000 47 -23.4739 2.00000 48 -23.4733 2.00000 49 -23.4317 2.00000 50 -23.4309 2.00000 51 -23.4166 2.00000 52 -23.4124 2.00000 53 -23.3998 2.00000 54 -23.3969 2.00000 55 -23.3883 2.00000 56 -23.3882 2.00000 57 -23.3120 2.00000 58 -23.3095 2.00000 59 -23.3038 2.00000 60 -23.3020 2.00000 61 -23.2946 2.00000 62 -23.2938 2.00000 63 -23.2591 2.00000 64 -23.2590 2.00000 65 -23.2297 2.00000 66 -23.2289 2.00000 67 -23.2004 2.00000 68 -23.2000 2.00000 69 -23.1387 2.00000 70 -23.1385 2.00000 71 -23.1190 2.00000 72 -23.1168 2.00000 73 -23.0922 2.00000 74 -23.0915 2.00000 75 -23.0807 2.00000 76 -23.0802 2.00000 77 -23.0748 2.00000 78 -23.0734 2.00000 79 -23.0665 2.00000 80 -23.0661 2.00000 81 -23.0609 2.00000 82 -23.0601 2.00000 83 -23.0303 2.00000 84 -23.0289 2.00000 85 -23.0226 2.00000 86 -23.0220 2.00000 87 -23.0072 2.00000 88 -23.0066 2.00000 89 -22.9893 2.00000 90 -22.9891 2.00000 91 -22.9154 2.00000 92 -22.9152 2.00000 93 -22.8882 2.00000 94 -22.8882 2.00000 95 -22.8586 2.00000 96 -22.8585 2.00000 97 -22.8243 2.00000 98 -22.8241 2.00000 99 -22.8205 2.00000 100 -22.8204 2.00000 101 -22.7975 2.00000 102 -22.7973 2.00000 103 -22.7713 2.00000 104 -22.7712 2.00000 105 -22.7420 2.00000 106 -22.7419 2.00000 107 -22.7370 2.00000 108 -22.7370 2.00000 109 -22.6692 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5.50795 19.71927 0.014371 0.006310 -0.022267 1.43680 8.07492 17.43334 0.010992 0.011490 0.002057 6.52576 17.26808 8.32569 -0.058211 0.021170 0.016761 1.36434 5.31632 20.70753 -0.028255 -0.009250 0.000608 8.72394 0.39029 10.59402 0.012658 0.019139 0.013293 7.49146 10.70710 13.39293 -0.002886 0.012723 0.009180 -0.84800 15.02849 11.25492 -0.016961 0.020718 -0.010402 7.15371 0.21702 10.68830 -0.012461 0.000560 -0.000757 5.96690 10.88891 13.57133 -0.002883 -0.005467 -0.011908 0.03549 14.19352 12.29990 -0.003004 0.029318 0.035543 1.06777 8.52741 11.77146 -0.002638 -0.008682 0.008565 6.69556 17.09671 13.83088 -0.005516 -0.011635 0.008381 0.51957 1.12714 21.15782 0.013697 -0.023810 0.006537 1.27135 8.38761 13.30935 -0.005216 -0.010781 0.002965 6.35707 16.98005 12.30421 -0.007317 -0.011598 -0.000380 0.86128 2.54633 20.60343 0.009944 0.018558 -0.024647 2.25923 8.22341 9.12322 -0.018209 0.011563 -0.012460 3.01636 7.16676 8.23484 0.005831 -0.004292 -0.031417 0.56524 24.34266 11.63338 0.021558 0.003986 -0.015972 5.79354 14.29937 13.70012 0.006978 -0.016995 0.017392 0.26843 24.44861 13.16181 -0.001014 0.008684 0.015871 6.27053 12.79914 13.81147 0.016444 -0.023924 0.023855 5.01493 19.18733 18.43120 0.000642 -0.043437 -0.004658 -0.02759 21.51525 19.60951 0.013667 -0.005289 0.017993 4.74312 20.75398 18.48528 -0.001616 0.031785 0.011127 0.16482 19.91203 19.97220 0.005534 0.025297 -0.020370 5.95977 19.90454 11.23395 0.004239 -0.007033 0.021938 1.84416 5.48913 14.12074 -0.007260 -0.010534 -0.011325 5.99076 13.18995 20.45174 0.029022 0.003319 0.021695 0.57934 14.94436 17.72740 0.006349 0.001043 -0.014921 6.67136 21.19808 11.81616 0.009045 -0.011865 0.017405 1.05736 4.19727 13.64013 0.000912 -0.016331 0.003406 6.48368 14.68529 20.90428 -0.021683 0.000670 -0.007853 -0.23016 14.33774 16.49300 0.000711 -0.012292 -0.007528 1.62578 20.55089 16.53381 -0.012440 -0.006229 0.001396 6.15107 4.86684 8.85561 0.013197 0.024331 -0.016778 1.46819 18.24091 19.71927 0.014371 0.006310 -0.022267 4.81529 10.41304 18.26998 -0.013530 -0.006841 0.005902 0.38224 20.80788 17.43334 0.010992 0.011490 0.002057 7.58032 4.53513 8.32569 -0.058211 0.021170 0.016761 0.30978 18.04927 20.70753 -0.028255 -0.009250 0.000608 6.26860 9.88682 18.45048 -0.003077 -0.009034 0.002140 6.43690 23.44006 13.39293 -0.002886 0.012723 0.009180 0.20656 2.29554 11.25492 -0.016961 0.020718 -0.010402 -0.52781 11.59645 15.43810 0.004500 0.003128 -0.016769 4.91235 23.62186 13.57133 -0.002883 -0.005467 -0.011908 1.09005 1.46056 12.29990 -0.003004 0.029318 0.035543 0.56924 12.65628 15.05228 0.027121 0.010716 -0.012500 0.01321 21.26036 11.77146 -0.002638 -0.008682 0.008565 7.75012 4.36376 13.83088 -0.005516 -0.011635 0.008381 -0.53499 13.86010 21.15782 0.013697 -0.023810 0.006537 6.56045 14.60598 16.74161 0.003750 -0.025930 0.007920 0.21679 21.12056 13.30935 -0.005216 -0.010781 0.002965 7.41163 4.24710 12.30421 -0.007317 -0.011598 -0.000380 -0.19328 15.27928 20.60343 0.009944 0.018558 -0.024647 6.17901 13.08704 16.95468 0.016753 0.016575 0.012889 1.20467 20.95637 9.12322 -0.018209 0.011563 -0.012460 5.03928 17.52201 16.88182 -0.004772 -0.001602 0.000806 1.96180 19.89971 8.23484 0.005831 -0.004292 -0.031417 3.59357 18.04817 17.22516 0.009147 -0.014551 0.000989 6.84809 1.56641 13.70012 0.006978 -0.016995 0.017392 7.32509 0.06619 13.81147 0.016444 -0.023924 0.023855 6.06949 6.45437 18.43120 0.000642 -0.043437 -0.004658 1.02697 8.78230 19.60951 0.013667 -0.005289 0.017993 5.79768 8.02103 18.48528 -0.001616 0.031785 0.011127 1.21938 7.17907 19.97220 0.005534 0.025297 -0.020370 1.63390 2.21141 17.72740 0.006349 0.001043 -0.014921 0.82440 1.60479 16.49300 0.000711 -0.012292 -0.007528 3.76073 23.14600 18.26998 -0.013530 -0.006841 0.005902 5.21404 22.61978 18.45048 -0.003077 -0.009034 0.002140 -1.58237 24.32940 15.43810 0.004500 0.003128 -0.016769 -0.48532 25.38923 15.05228 0.027121 0.010716 -0.012500 7.61501 1.87302 16.74161 0.003750 -0.025930 0.007920 7.23357 0.35409 16.95468 0.016753 0.016575 0.012889 6.09384 4.78905 16.88182 -0.004772 -0.001602 0.000806 4.64813 5.31521 17.22516 0.009147 -0.014551 0.000989 -0.66015 7.91016 9.17068 0.013367 -0.011678 0.000486 4.76534 9.90688 10.32172 -0.015896 0.001642 -0.005748 5.83002 6.67115 14.08422 -0.003948 -0.004244 -0.007838 1.93354 18.94929 11.27574 0.002009 0.001146 -0.008448 5.73054 2.57069 18.87343 -0.001437 0.002886 0.000779 -1.71471 20.64311 9.17068 0.013367 -0.011678 0.000486 -0.80202 17.44240 16.67178 -0.003078 0.003178 0.001878 3.71079 22.63983 10.32172 -0.015896 0.001642 -0.005748 2.79243 15.67186 15.33188 -0.001121 0.012128 -0.003458 4.77546 19.40411 14.08422 -0.003948 -0.004244 -0.007838 2.98810 6.21634 11.27574 0.002009 0.001146 -0.008448 4.67598 15.30365 18.87343 -0.001437 0.002886 0.000779 1.78999 12.70366 18.98751 0.001759 0.006349 -0.012190 0.25254 4.70944 16.67178 -0.003078 0.003178 0.001878 3.84698 2.93891 15.33188 -0.001121 0.012128 -0.003458 2.84455 -0.02929 18.98751 0.001759 0.006349 -0.012190 1.63067 9.79679 10.33373 -0.003836 0.000023 0.002406 7.74712 10.37100 11.21985 -0.006230 -0.007327 0.003786 3.11984 5.99709 15.61771 -0.009573 0.000656 0.007985 4.70644 19.65318 9.62880 -0.009039 -0.001610 0.011404 2.80982 3.58695 18.36277 -0.009353 0.005776 0.000734 0.57611 22.52975 10.33373 -0.003836 0.000023 0.002406 5.96807 16.21044 15.51890 0.000653 0.002115 -0.006414 6.69256 23.10395 11.21985 -0.006230 -0.007327 0.003786 -0.15845 14.91907 14.47313 -0.006090 0.005783 0.005878 2.06528 18.73005 15.61771 -0.009573 0.000656 0.007985 5.76100 6.92022 9.62880 -0.009039 -0.001610 0.011404 1.75526 16.31990 18.36277 -0.009353 0.005776 0.000734 4.52100 12.00390 19.92966 0.009875 0.003641 0.013599 7.02263 3.47748 15.51890 0.000653 0.002115 -0.006414 0.89610 2.18612 14.47313 -0.006090 0.005783 0.005878 3.46644 24.73685 19.92966 0.009875 0.003641 0.013599 ----------------------------------------------------------------------------------- total drift: 0.100402 0.016160 0.160193 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5829562956 eV energy without entropy= -1371.5829562956 energy(sigma->0) = -1371.58295630 d Force = 0.3738564E-02[ 0.216E-02, 0.532E-02] d Energy = 0.3754945E-02-0.164E-04 d Force = 0.1744082E+01[ 0.175E+01, 0.173E+01] d Ewald = 0.1744084E+01-0.152E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003755 1 .order -0.003739 -0.005318 -0.002159 (g-gl).g = 0.128E-01 g.g = 0.147E-01 gl.gl = 0.180E-01 g(Force) = 0.147E-01 g(Stress)= 0.000E+00 ortho = 0.222E-02 gamma = 0.71149 trial = 0.32751 opt step = 0.55145 (harmonic = 0.55145) maximal distance =0.00954823 next E = -1371.583678 (d E = -0.00448) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8131402E-03 (-0.4936544E-01) number of electron 1119.9999958 magnetization augmentation part 70.0709974 magnetization free energy = -0.135067938090E+04 energy without entropy= -0.135067938090E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1066384E-02 (-0.1246668E-02) number of electron 1119.9999958 magnetization augmentation part 70.0726232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0411 1.0411 free energy = -0.135068044729E+04 energy without entropy= -0.135068044729E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.7347818E-04 (-0.3217804E-04) number of electron 1119.9999958 magnetization augmentation part 70.0726232 magnetization free energy = -0.135068037381E+04 energy without entropy= -0.135068037381E+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 -43.4385 2 -42.8025 3 -43.4385 4 -42.8285 5 -42.9486 6 -42.9747 7 -42.7412 8 -42.8025 9 -42.6173 10 -42.8285 11 -42.9486 12 -43.0131 13 -42.9747 14 -42.7412 15 -42.6173 16 -43.0131 17 -98.0935 18 -98.8960 19 -98.7987 20 -98.1226 21 -98.0935 22 -98.6562 23 -98.8678 24 -98.8960 25 -98.7987 26 -98.1226 27 -98.9358 28 -98.6562 29 -98.8678 30 -98.5752 31 -98.9358 32 -98.5752 33 -77.6947 34 -77.9023 35 -77.9279 36 -77.2380 37 -78.8788 38 -77.6947 39 -78.1992 40 -78.5189 41 -78.3771 42 -78.5182 43 -77.6393 44 -78.4148 45 -78.4591 46 -77.4494 47 -78.5546 48 -78.0956 49 -77.9598 50 -77.9023 51 -78.3838 52 -78.4561 53 -77.9279 54 -78.3321 55 -78.6310 56 -78.4430 57 -78.3878 58 -77.7973 59 -77.2380 60 -77.9860 61 -78.1954 62 -78.6728 63 -78.6821 64 -78.9213 65 -78.5889 66 -78.6531 67 -78.4786 68 -77.9788 69 -78.8788 70 -78.8552 71 -79.3087 72 -78.6338 73 -78.7545 74 -78.8890 75 -78.1588 76 -78.1992 77 -78.5189 78 -78.1745 79 -78.3771 80 -78.5182 81 -77.6393 82 -78.5181 83 -78.4148 84 -78.4591 85 -77.4494 86 -78.4657 87 -78.5546 88 -78.0956 89 -77.9598 90 -78.5727 91 -78.3838 92 -78.4561 93 -78.1790 94 -78.3321 95 -78.6310 96 -78.3005 97 -78.4430 98 -78.3878 99 -77.7973 100 -78.4213 101 -77.9860 102 -78.1954 103 -77.9192 104 -78.6728 105 -78.8720 106 -78.4777 107 -78.5875 108 -78.6821 109 -78.9213 110 -78.5889 111 -78.7150 112 -78.6531 113 -78.4786 114 -77.9788 115 -78.9087 116 -78.8552 117 -79.3087 118 -79.1331 119 -78.6338 120 -78.7545 121 -78.8890 122 -78.6531 123 -78.1588 124 -78.6465 125 -78.1745 126 -78.5181 127 -78.4657 128 -78.5727 129 -78.1790 130 -78.3005 131 -78.4213 132 -77.9192 133 -78.8720 134 -78.4777 135 -78.5875 136 -78.7150 137 -78.9087 138 -79.1331 139 -78.6531 140 -78.6465 141 -42.6283 142 -42.1835 143 -41.9268 144 -42.3448 145 -41.9498 146 -42.1653 147 -41.4085 148 -41.7005 149 -42.4142 150 -42.3519 151 -41.9426 152 -41.9569 153 -41.7184 154 -42.4181 155 -41.8062 156 -41.2067 157 -42.6283 158 -42.1623 159 -42.5550 160 -42.1835 161 -42.1568 162 -42.6603 163 -41.6666 164 -42.1902 165 -42.8428 166 -42.1644 167 -42.2011 168 -41.8017 169 -41.6538 170 -42.2553 171 -41.9268 172 -42.6668 173 -42.3448 174 -42.3659 175 -41.4882 176 -42.7217 177 -42.1683 178 -40.8865 179 -41.9498 180 -42.1653 181 -41.4085 182 -41.7796 183 -41.7005 184 -42.4142 185 -42.3519 186 -42.2750 187 -41.9426 188 -41.9569 189 -41.7184 190 -42.1186 191 -42.4181 192 -41.8062 193 -41.2067 194 -42.3217 195 -42.1623 196 -42.5550 197 -42.5368 198 -42.1568 199 -42.6603 200 -42.7399 201 -41.6666 202 -42.1902 203 -42.8428 204 -42.1691 205 -42.1644 206 -42.2011 207 -41.8017 208 -41.9439 209 -41.6538 210 -42.2044 211 -42.2553 212 -42.2106 213 -42.6668 214 -42.3659 215 -41.4882 216 -42.7217 217 -42.1683 218 -40.8865 219 -41.7796 220 -42.2750 221 -42.1186 222 -42.3217 223 -42.5368 224 -42.7399 225 -42.1691 226 -41.9439 227 -42.2044 228 -42.2106 229 -39.3534 230 -38.6296 231 -38.8497 232 -38.7434 233 -38.7651 234 -39.3534 235 -39.1033 236 -38.6296 237 -38.8041 238 -38.8497 239 -38.7434 240 -38.7651 241 -38.7937 242 -39.1033 243 -38.8041 244 -38.7937 245 -96.6023 246 -96.4609 247 -97.0892 248 -96.7752 249 -96.6975 250 -96.6023 251 -97.4048 252 -96.4609 253 -97.2100 254 -97.0892 255 -96.7752 256 -96.6975 257 -96.1476 258 -97.4048 259 -97.2100 260 -96.1476 E-fermi : -3.4245 XC(G=0): -4.1915 alpha+bet : -3.4415 Fermi energy: -3.4244858529 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0552 2.00000 2 -32.0552 2.00000 3 -31.8213 2.00000 4 -31.8213 2.00000 5 -31.5784 2.00000 6 -31.5784 2.00000 7 -31.5394 2.00000 8 -31.5394 2.00000 9 -31.5259 2.00000 10 -31.5259 2.00000 11 -31.4939 2.00000 12 -31.4939 2.00000 13 -31.4667 2.00000 14 -31.4667 2.00000 15 -31.3514 2.00000 16 -31.3514 2.00000 17 -27.3425 2.00000 18 -27.3425 2.00000 19 -27.2934 2.00000 20 -27.2934 2.00000 21 -27.2708 2.00000 22 -27.2708 2.00000 23 -27.1351 2.00000 24 -27.1351 2.00000 25 -27.0346 2.00000 26 -27.0346 2.00000 27 -26.9666 2.00000 28 -26.9666 2.00000 29 -26.4746 2.00000 30 -26.4746 2.00000 31 -26.4248 2.00000 32 -26.4248 2.00000 33 -23.9432 2.00000 34 -23.9432 2.00000 35 -23.8194 2.00000 36 -23.8194 2.00000 37 -23.7314 2.00000 38 -23.7313 2.00000 39 -23.6833 2.00000 40 -23.6824 2.00000 41 -23.6116 2.00000 42 -23.6107 2.00000 43 -23.5886 2.00000 44 -23.5880 2.00000 45 -23.5106 2.00000 46 -23.5092 2.00000 47 -23.4736 2.00000 48 -23.4730 2.00000 49 -23.4317 2.00000 50 -23.4310 2.00000 51 -23.4160 2.00000 52 -23.4121 2.00000 53 -23.4000 2.00000 54 -23.3971 2.00000 55 -23.3873 2.00000 56 -23.3872 2.00000 57 -23.3090 2.00000 58 -23.3057 2.00000 59 -23.3031 2.00000 60 -23.3009 2.00000 61 -23.2939 2.00000 62 -23.2927 2.00000 63 -23.2573 2.00000 64 -23.2573 2.00000 65 -23.2332 2.00000 66 -23.2325 2.00000 67 -23.1999 2.00000 68 -23.1995 2.00000 69 -23.1422 2.00000 70 -23.1419 2.00000 71 -23.1207 2.00000 72 -23.1189 2.00000 73 -23.0892 2.00000 74 -23.0885 2.00000 75 -23.0801 2.00000 76 -23.0794 2.00000 77 -23.0774 2.00000 78 -23.0761 2.00000 79 -23.0644 2.00000 80 -23.0641 2.00000 81 -23.0602 2.00000 82 -23.0594 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-0.000836 0.010732 -0.006124 1.61970 11.60977 11.63404 0.020635 0.003210 -0.013910 1.32300 11.71657 13.16300 0.005227 0.014331 0.002045 7.01443 7.17113 11.23403 0.004312 -0.006988 0.022441 0.78932 18.22131 14.12098 -0.003642 -0.008653 -0.008981 7.04664 0.45742 20.45222 0.019185 -0.000315 0.022298 7.72599 8.46475 11.81635 0.008097 -0.017191 0.018500 0.00269 16.92968 13.64017 0.000059 -0.022581 0.004342 7.53930 1.95290 20.90434 -0.026867 0.010221 -0.003340 2.68027 7.81808 16.53378 -0.011269 -0.009563 0.000389 5.09582 17.60013 8.85565 0.020158 0.013017 -0.020359 2.52366 5.50876 19.71898 0.006196 0.009269 -0.012852 1.43722 8.07532 17.43427 0.016701 0.013578 0.000018 6.52515 17.26869 8.32574 -0.057449 0.018952 0.017367 1.36539 5.31664 20.70733 -0.052762 -0.036928 0.010647 8.72371 0.39161 10.59560 0.018313 0.016606 0.014465 7.49089 10.70674 13.39291 -0.002585 0.013089 0.010900 -0.84802 15.02987 11.25512 -0.009939 0.015630 -0.008714 7.15338 0.21656 10.68720 -0.000836 0.010732 -0.006124 5.96665 10.88909 13.57122 -0.005945 -0.006243 -0.009181 0.03548 14.19739 12.30241 -0.003965 0.029805 0.034556 1.06763 8.52739 11.77176 -0.004291 -0.013026 0.012433 6.69575 17.09619 13.83113 -0.006842 -0.011907 0.007697 0.52159 1.12763 21.15804 0.013066 -0.022423 0.005011 1.27112 8.38719 13.30952 -0.003823 -0.007641 0.009571 6.35714 16.97983 12.30444 -0.012819 -0.017380 -0.006066 0.86246 2.54704 20.60295 0.009826 0.005837 -0.027690 2.25808 8.22303 9.12228 -0.015451 0.023212 -0.009047 3.01454 7.16690 8.23286 0.014581 -0.003655 -0.036123 0.56515 24.34273 11.63404 0.020635 0.003210 -0.013910 5.79443 14.29861 13.70139 0.006675 -0.006150 0.021405 0.26844 24.44953 13.16300 0.005227 0.014331 0.002045 6.27169 12.79860 13.81019 0.017941 -0.026746 0.027198 5.01459 19.18718 18.43151 0.000178 -0.042523 -0.004367 -0.02740 21.51494 19.61028 0.019549 0.008536 0.017377 4.74278 20.75397 18.48510 -0.001278 0.030429 0.012402 0.16467 19.91200 19.97240 0.005369 0.024656 -0.020595 5.95987 19.90408 11.23403 0.004312 -0.006988 0.022441 1.84388 5.48836 14.12098 -0.003642 -0.008653 -0.008981 5.99208 13.19038 20.45222 0.019185 -0.000315 0.022298 0.57970 14.94421 17.72665 0.006928 0.003404 -0.013215 6.67143 21.19771 11.81635 0.008097 -0.017191 0.018500 1.05725 4.19672 13.64017 0.000059 -0.022581 0.004342 6.48474 14.68586 20.90434 -0.026867 0.010221 -0.003340 -0.23017 14.33687 16.49287 0.000822 -0.011711 -0.005322 1.62571 20.55104 16.53378 -0.011269 -0.009563 0.000389 6.15038 4.86718 8.85565 0.020158 0.013017 -0.020359 1.46910 18.24171 19.71898 0.006196 0.009269 -0.012852 4.81511 10.41313 18.26983 -0.021223 -0.000594 0.010167 0.38266 20.80827 17.43427 0.016701 0.013578 0.000018 7.57971 4.53574 8.32574 -0.057449 0.018952 0.017367 0.31083 18.04959 20.70733 -0.052762 -0.036928 0.010647 6.26847 9.88728 18.45075 -0.014985 -0.011647 -0.005439 6.43633 23.43970 13.39291 -0.002585 0.013089 0.010900 0.20654 2.29691 11.25512 -0.009939 0.015630 -0.008714 -0.52803 11.59584 15.43640 -0.000537 0.002584 -0.013250 4.91209 23.62204 13.57122 -0.005945 -0.006243 -0.009181 1.09004 1.46444 12.30241 -0.003965 0.029805 0.034556 0.56881 12.65559 15.05122 0.030162 0.030559 -0.011086 0.01307 21.26035 11.77176 -0.004291 -0.013026 0.012433 7.75031 4.36324 13.83113 -0.006842 -0.011907 0.007697 -0.53296 13.86059 21.15804 0.013066 -0.022423 0.005011 6.56035 14.60610 16.74175 0.005682 -0.035729 0.017246 0.21656 21.12014 13.30952 -0.003823 -0.007641 0.009571 7.41170 4.24688 12.30444 -0.012819 -0.017380 -0.006066 -0.19209 15.28000 20.60295 0.009826 0.005837 -0.027690 6.17950 13.08711 16.95489 0.011068 0.008963 0.010174 1.20352 20.95599 9.12228 -0.015451 0.023212 -0.009047 5.03942 17.52164 16.88205 -0.008395 0.001234 0.005864 1.95998 19.89986 8.23286 0.014581 -0.003655 -0.036123 3.59351 18.04715 17.22588 0.011338 -0.014023 0.002135 6.84899 1.56566 13.70139 0.006675 -0.006150 0.021405 7.32625 0.06564 13.81019 0.017941 -0.026746 0.027198 6.06915 6.45422 18.43151 0.000178 -0.042523 -0.004367 1.02716 8.78199 19.61028 0.019549 0.008536 0.017377 5.79734 8.02102 18.48510 -0.001278 0.030429 0.012402 1.21922 7.17905 19.97240 0.005369 0.024656 -0.020595 1.63426 2.21125 17.72665 0.006928 0.003404 -0.013215 0.82439 1.60391 16.49287 0.000822 -0.011711 -0.005322 3.76055 23.14609 18.26983 -0.021223 -0.000594 0.010167 5.21391 22.62023 18.45075 -0.014985 -0.011647 -0.005439 -1.58259 24.32880 15.43640 -0.000537 0.002584 -0.013250 -0.48575 25.38854 15.05122 0.030162 0.030559 -0.011086 7.61491 1.87315 16.74175 0.005682 -0.035729 0.017246 7.23406 0.35416 16.95489 0.011068 0.008963 0.010174 6.09398 4.78869 16.88205 -0.008395 0.001234 0.005864 4.64806 5.31420 17.22588 0.011338 -0.014023 0.002135 -0.66068 7.91024 9.17112 0.013503 -0.011156 -0.000215 4.76464 9.90670 10.32196 -0.014415 0.003630 -0.008842 5.82992 6.67098 14.08397 -0.002417 -0.004138 -0.006831 1.93356 18.94993 11.27504 0.000692 -0.001434 -0.007105 5.73041 2.57037 18.87393 -0.001852 0.003154 0.000854 -1.71524 20.64320 9.17112 0.013503 -0.011156 -0.000215 -0.80240 17.44239 16.67158 -0.001667 0.002832 0.000359 3.71008 22.63966 10.32196 -0.014415 0.003630 -0.008842 2.79214 15.67172 15.33146 -0.001448 0.012978 -0.003750 4.77537 19.40393 14.08397 -0.002417 -0.004138 -0.006831 2.98812 6.21697 11.27504 0.000692 -0.001434 -0.007105 4.67585 15.30333 18.87393 -0.001852 0.003154 0.000854 1.78998 12.70360 18.98675 0.002908 0.006867 -0.009842 0.25216 4.70943 16.67158 -0.001667 0.002832 0.000359 3.84669 2.93877 15.33146 -0.001448 0.012978 -0.003750 2.84454 -0.02936 18.98675 0.002908 0.006867 -0.009842 1.63019 9.79638 10.33415 -0.004554 -0.000632 0.003057 7.74627 10.37031 11.22060 -0.006218 -0.007592 0.003853 3.11941 5.99712 15.61773 -0.009769 0.001032 0.008440 4.70612 19.65327 9.62878 -0.008944 -0.001547 0.011656 2.80964 3.58684 18.36207 -0.008669 0.007450 0.000781 0.57563 22.52933 10.33415 -0.004554 -0.000632 0.003057 5.96784 16.21010 15.51831 0.000079 0.001164 -0.003902 6.69171 23.10327 11.22060 -0.006218 -0.007592 0.003853 -0.15880 14.91850 14.47282 -0.006537 0.005295 0.007094 2.06486 18.73007 15.61773 -0.009769 0.001032 0.008440 5.76068 6.92032 9.62878 -0.008944 -0.001547 0.011656 1.75508 16.31979 18.36207 -0.008669 0.007450 0.000781 4.52169 12.00499 19.92940 0.009375 0.004746 0.013969 7.02240 3.47715 15.51831 0.000079 0.001164 -0.003902 0.89576 2.18554 14.47282 -0.006537 0.005295 0.007094 3.46713 24.73794 19.92940 0.009375 0.004746 0.013969 ----------------------------------------------------------------------------------- total drift: 0.150124 -0.067919 0.122379 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5841284424 eV energy without entropy= -1371.5841284424 energy(sigma->0) = -1371.58412844 d Force = 0.1005266E-02[ 0.534E-03, 0.148E-02] d Energy = 0.1172147E-02-0.167E-03 d Force = 0.1203774E+01[ 0.121E+01, 0.120E+01] d Ewald = 0.1203775E+01-0.671E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4431491E-02 (-0.1024893E+00) number of electron 1119.9999956 magnetization augmentation part 70.0727083 magnetization free energy = -0.135068487878E+04 energy without entropy= -0.135068487878E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2105294E-02 (-0.2476406E-02) number of electron 1119.9999956 magnetization augmentation part 70.0719791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9806 0.9806 free energy = -0.135068698407E+04 energy without entropy= -0.135068698407E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1268998E-03 (-0.6712684E-04) number of electron 1119.9999956 magnetization augmentation part 70.0728213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 1.0893 1.5588 free energy = -0.135068685717E+04 energy without entropy= -0.135068685717E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1794459E-04 (-0.3666193E-04) number of electron 1119.9999956 magnetization augmentation part 70.0728213 magnetization free energy = -0.135068683923E+04 energy without entropy= -0.135068683923E+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 -43.4329 2 -42.8031 3 -43.4329 4 -42.8321 5 -42.9486 6 -42.9773 7 -42.7416 8 -42.8031 9 -42.6179 10 -42.8321 11 -42.9486 12 -43.0149 13 -42.9773 14 -42.7416 15 -42.6179 16 -43.0149 17 -98.0918 18 -98.8966 19 -98.7958 20 -98.1230 21 -98.0918 22 -98.6557 23 -98.8639 24 -98.8966 25 -98.7958 26 -98.1230 27 -98.9358 28 -98.6557 29 -98.8639 30 -98.5760 31 -98.9358 32 -98.5760 33 -77.6909 34 -77.9070 35 -77.9160 36 -77.2458 37 -78.8759 38 -77.6909 39 -78.2069 40 -78.5221 41 -78.3804 42 -78.5174 43 -77.6334 44 -78.4162 45 -78.4536 46 -77.4531 47 -78.5528 48 -78.0977 49 -77.9605 50 -77.9070 51 -78.3864 52 -78.4463 53 -77.9160 54 -78.3340 55 -78.6338 56 -78.4428 57 -78.3844 58 -77.8023 59 -77.2458 60 -77.9755 61 -78.1871 62 -78.6685 63 -78.6813 64 -78.9211 65 -78.5904 66 -78.6556 67 -78.4819 68 -77.9770 69 -78.8759 70 -78.8562 71 -79.3039 72 -78.6335 73 -78.7521 74 -78.8871 75 -78.1580 76 -78.2069 77 -78.5221 78 -78.1808 79 -78.3804 80 -78.5174 81 -77.6334 82 -78.5197 83 -78.4162 84 -78.4536 85 -77.4531 86 -78.4673 87 -78.5528 88 -78.0977 89 -77.9605 90 -78.5736 91 -78.3864 92 -78.4463 93 -78.1788 94 -78.3340 95 -78.6338 96 -78.3037 97 -78.4428 98 -78.3844 99 -77.8023 100 -78.4186 101 -77.9755 102 -78.1871 103 -77.9140 104 -78.6685 105 -78.8704 106 -78.4729 107 -78.5927 108 -78.6813 109 -78.9211 110 -78.5904 111 -78.7149 112 -78.6556 113 -78.4819 114 -77.9770 115 -78.9096 116 -78.8562 117 -79.3039 118 -79.1361 119 -78.6335 120 -78.7521 121 -78.8871 122 -78.6570 123 -78.1580 124 -78.6487 125 -78.1808 126 -78.5197 127 -78.4673 128 -78.5736 129 -78.1788 130 -78.3037 131 -78.4186 132 -77.9140 133 -78.8704 134 -78.4729 135 -78.5927 136 -78.7149 137 -78.9096 138 -79.1361 139 -78.6570 140 -78.6487 141 -42.6298 142 -42.1829 143 -41.9247 144 -42.3420 145 -41.9563 146 -42.1688 147 -41.4206 148 -41.7023 149 -42.4091 150 -42.3405 151 -41.9456 152 -41.9551 153 -41.7128 154 -42.4266 155 -41.8169 156 -41.1958 157 -42.6298 158 -42.1690 159 -42.5468 160 -42.1829 161 -42.1524 162 -42.6435 163 -41.6644 164 -42.1825 165 -42.8421 166 -42.1686 167 -42.1957 168 -41.8019 169 -41.6506 170 -42.2488 171 -41.9247 172 -42.6650 173 -42.3420 174 -42.3525 175 -41.4769 176 -42.7262 177 -42.1560 178 -40.8926 179 -41.9563 180 -42.1688 181 -41.4206 182 -41.7772 183 -41.7023 184 -42.4091 185 -42.3405 186 -42.2744 187 -41.9456 188 -41.9551 189 -41.7128 190 -42.1173 191 -42.4266 192 -41.8169 193 -41.1958 194 -42.3241 195 -42.1690 196 -42.5468 197 -42.5416 198 -42.1524 199 -42.6435 200 -42.7383 201 -41.6644 202 -42.1825 203 -42.8421 204 -42.1798 205 -42.1686 206 -42.1957 207 -41.8019 208 -41.9505 209 -41.6506 210 -42.2057 211 -42.2488 212 -42.2177 213 -42.6650 214 -42.3525 215 -41.4769 216 -42.7262 217 -42.1560 218 -40.8926 219 -41.7772 220 -42.2744 221 -42.1173 222 -42.3241 223 -42.5416 224 -42.7383 225 -42.1798 226 -41.9505 227 -42.2057 228 -42.2177 229 -39.3520 230 -38.6289 231 -38.8486 232 -38.7421 233 -38.7656 234 -39.3520 235 -39.1034 236 -38.6289 237 -38.8018 238 -38.8486 239 -38.7421 240 -38.7656 241 -38.7927 242 -39.1034 243 -38.8018 244 -38.7927 245 -96.6028 246 -96.4586 247 -97.0874 248 -96.7736 249 -96.6982 250 -96.6028 251 -97.4048 252 -96.4586 253 -97.2139 254 -97.0874 255 -96.7736 256 -96.6982 257 -96.1462 258 -97.4048 259 -97.2139 260 -96.1462 E-fermi : -3.4192 XC(G=0): -4.1908 alpha+bet : -3.4415 Fermi energy: -3.4192481424 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0539 2.00000 2 -32.0539 2.00000 3 -31.8215 2.00000 4 -31.8215 2.00000 5 -31.5773 2.00000 6 -31.5773 2.00000 7 -31.5372 2.00000 8 -31.5372 2.00000 9 -31.5250 2.00000 10 -31.5250 2.00000 11 -31.4943 2.00000 12 -31.4943 2.00000 13 -31.4653 2.00000 14 -31.4653 2.00000 15 -31.3507 2.00000 16 -31.3507 2.00000 17 -27.3435 2.00000 18 -27.3435 2.00000 19 -27.2933 2.00000 20 -27.2933 2.00000 21 -27.2714 2.00000 22 -27.2714 2.00000 23 -27.1375 2.00000 24 -27.1375 2.00000 25 -27.0372 2.00000 26 -27.0371 2.00000 27 -26.9678 2.00000 28 -26.9678 2.00000 29 -26.4783 2.00000 30 -26.4783 2.00000 31 -26.4287 2.00000 32 -26.4287 2.00000 33 -23.9340 2.00000 34 -23.9340 2.00000 35 -23.8208 2.00000 36 -23.8207 2.00000 37 -23.7304 2.00000 38 -23.7303 2.00000 39 -23.6826 2.00000 40 -23.6817 2.00000 41 -23.6096 2.00000 42 -23.6087 2.00000 43 -23.5868 2.00000 44 -23.5862 2.00000 45 -23.5089 2.00000 46 -23.5075 2.00000 47 -23.4714 2.00000 48 -23.4708 2.00000 49 -23.4342 2.00000 50 -23.4337 2.00000 51 -23.4175 2.00000 52 -23.4137 2.00000 53 -23.4037 2.00000 54 -23.4007 2.00000 55 -23.3858 2.00000 56 -23.3857 2.00000 57 -23.3077 2.00000 58 -23.3047 2.00000 59 -23.3019 2.00000 60 -23.3008 2.00000 61 -23.2951 2.00000 62 -23.2932 2.00000 63 -23.2618 2.00000 64 -23.2617 2.00000 65 -23.2367 2.00000 66 -23.2360 2.00000 67 -23.2022 2.00000 68 -23.2019 2.00000 69 -23.1429 2.00000 70 -23.1427 2.00000 71 -23.1211 2.00000 72 -23.1195 2.00000 73 -23.0916 2.00000 74 -23.0916 2.00000 75 -23.0819 2.00000 76 -23.0813 2.00000 77 -23.0766 2.00000 78 -23.0753 2.00000 79 -23.0647 2.00000 80 -23.0646 2.00000 81 -23.0615 2.00000 82 -23.0602 2.00000 83 -23.0233 2.00000 84 -23.0220 2.00000 85 -23.0160 2.00000 86 -23.0153 2.00000 87 -23.0084 2.00000 88 -23.0078 2.00000 89 -22.9859 2.00000 90 -22.9858 2.00000 91 -22.9068 2.00000 92 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16.82787 0.007394 -0.018180 0.028537 -0.62106 23.24270 17.79771 -0.006394 0.011881 0.011855 6.93409 22.36187 18.77378 -0.005801 -0.002586 -0.032485 4.22103 0.09410 14.78982 0.004511 -0.008851 -0.011112 4.09843 24.79257 16.01570 0.021028 0.010980 -0.002383 7.47208 24.70551 19.00891 0.011945 -0.000798 -0.002053 4.65479 0.92505 17.00239 -0.003587 0.000284 0.027418 6.74125 0.67786 13.31105 0.008033 -0.035931 0.000306 6.38204 7.31705 18.84118 0.004266 -0.003953 -0.015775 0.56624 7.93129 19.67092 -0.006073 0.009081 -0.000622 1.01874 1.45516 17.45268 -0.015360 -0.002122 -0.002846 4.41318 22.51701 17.87219 0.007278 0.004945 -0.005081 -0.67710 24.42689 15.05307 0.023500 -0.004072 0.002093 7.72800 1.11131 17.36406 -0.001919 0.005577 0.008775 5.53765 5.14980 17.61748 0.009904 0.003328 -0.005159 7.66919 13.12654 10.59788 0.026750 0.007636 0.019833 6.09838 12.94912 10.68567 0.005198 0.007636 -0.004873 1.61995 11.60992 11.63463 0.016840 0.000966 -0.007142 1.32310 11.71801 13.16456 0.003438 0.007938 -0.003412 7.01464 7.17042 11.23454 -0.008574 -0.009441 0.007702 0.78890 18.22016 14.12113 0.007699 -0.002454 -0.000213 7.04867 0.45797 20.45323 -0.002547 -0.019004 0.019157 7.72623 8.46397 11.81693 0.005175 -0.007322 0.014308 0.00255 16.92857 13.64031 0.002112 -0.008137 -0.000262 7.54018 1.95381 20.90434 -0.010809 -0.027621 -0.022513 2.67996 7.81810 16.53374 -0.009327 -0.015693 -0.000732 5.09530 17.60079 8.85534 0.018670 0.001909 -0.020668 2.52495 5.50995 19.71837 -0.009149 0.019466 0.006611 1.43806 8.07606 17.43545 0.003259 0.003171 0.007060 6.52334 17.26981 8.32610 -0.031727 0.019939 0.009690 1.36580 5.31639 20.70727 -0.035602 -0.021694 0.000408 8.72375 0.39359 10.59788 0.026750 0.007636 0.019833 7.49011 10.70651 13.39309 0.016897 0.004722 -0.007144 -0.84822 15.03191 11.25522 -0.000303 0.010067 -0.006417 7.15294 0.21617 10.68567 0.005198 0.007636 -0.004873 5.96622 10.88921 13.57092 0.002374 -0.006336 -0.002366 0.03541 14.20289 12.30624 -0.007275 0.036614 0.010832 1.06737 8.52714 11.77236 -0.004859 -0.016915 0.015585 6.69587 17.09532 13.83160 -0.004598 -0.005435 -0.003871 0.52442 1.12785 21.15841 0.015876 -0.010876 -0.002821 1.27075 8.38652 13.30991 0.001322 -0.001683 0.020388 6.35700 16.97924 12.30461 -0.005309 -0.009219 0.001517 0.86416 2.54807 20.60183 0.004255 0.010529 -0.020533 2.25632 8.22296 9.12092 -0.013625 0.011174 -0.013370 3.01247 7.16702 8.22968 -0.006961 0.001343 -0.021106 0.56539 24.34287 11.63463 0.016840 0.000966 -0.007142 5.79570 14.29753 13.70341 0.003720 0.001743 0.022620 0.26855 24.45096 13.16456 0.003438 0.007938 -0.003412 6.27349 12.79742 13.80904 -0.005300 -0.006134 0.006277 5.01415 19.18622 18.43183 0.005877 -0.016849 0.004176 -0.02680 21.51470 19.61158 0.014875 0.009590 0.016436 4.74231 20.75451 18.48509 0.012874 0.008532 0.020742 0.16456 19.91242 19.97228 0.008773 0.013327 -0.018160 5.96008 19.90338 11.23454 -0.008574 -0.009441 0.007702 1.84346 5.48721 14.12113 0.007699 -0.002454 -0.000213 5.99411 13.19093 20.45323 -0.002547 -0.019004 0.019157 0.58029 14.94407 17.72544 0.002633 -0.000289 -0.011016 6.67167 21.19693 11.81693 0.005175 -0.007322 0.014308 1.05711 4.19561 13.64031 0.002112 -0.008137 -0.000262 6.48562 14.68677 20.90434 -0.010809 -0.027621 -0.022513 -0.23016 14.33554 16.49262 0.001640 -0.012870 0.002531 1.62541 20.55106 16.53374 -0.009327 -0.015693 -0.000732 6.14986 4.86784 8.85534 0.018670 0.001909 -0.020668 1.47039 18.24290 19.71837 -0.009149 0.019466 0.006611 4.81450 10.41323 18.26983 -0.015565 -0.005274 0.009135 0.38350 20.80902 17.43545 0.003259 0.003171 0.007060 7.57790 4.53686 8.32610 -0.031727 0.019939 0.009690 0.31124 18.04934 20.70727 -0.035602 -0.021694 0.000408 6.26804 9.88765 18.45101 -0.009849 -0.010720 -0.001094 6.43555 23.43947 13.39309 0.016897 0.004722 -0.007144 0.20633 2.29895 11.25522 -0.000303 0.010067 -0.006417 -0.52833 11.59512 15.43398 -0.000999 0.002888 -0.012617 4.91166 23.62217 13.57092 0.002374 -0.006336 -0.002366 1.08996 1.46994 12.30624 -0.007275 0.036614 0.010832 0.56879 12.65525 15.04966 0.025714 0.014875 -0.009492 0.01282 21.26010 11.77236 -0.004859 -0.016915 0.015585 7.75043 4.36236 13.83160 -0.004598 -0.005435 -0.003871 -0.53014 13.86081 21.15841 0.015876 -0.010876 -0.002821 6.56032 14.60562 16.74224 0.004117 -0.016360 0.003347 0.21620 21.11947 13.30991 0.001322 -0.001683 0.020388 7.41156 4.24629 12.30461 -0.005309 -0.009219 0.001517 -0.19040 15.28102 20.60183 0.004255 0.010529 -0.020533 6.18033 13.08736 16.95536 0.003469 -0.001275 0.007525 1.20176 20.95591 9.12092 -0.013625 0.011174 -0.013370 5.03945 17.52119 16.88246 -0.009822 0.002717 0.009119 1.95791 19.89998 8.22968 -0.006961 0.001343 -0.021106 3.59362 18.04561 17.22684 -0.004072 -0.009796 -0.003531 6.85026 1.56458 13.70341 0.003720 0.001743 0.022620 7.32805 0.06447 13.80904 -0.005300 -0.006134 0.006277 6.06871 6.45326 18.43183 0.005877 -0.016849 0.004176 1.02776 8.78174 19.61158 0.014875 0.009590 0.016436 5.79687 8.02155 18.48509 0.012874 0.008532 0.020742 1.21912 7.17946 19.97228 0.008773 0.013327 -0.018160 1.63484 2.21112 17.72544 0.002633 -0.000289 -0.011016 0.82440 1.60258 16.49262 0.001640 -0.012870 0.002531 3.75994 23.14619 18.26983 -0.015565 -0.005274 0.009135 5.21348 22.62061 18.45101 -0.009849 -0.010720 -0.001094 -1.58289 24.32807 15.43398 -0.000999 0.002888 -0.012617 -0.48577 25.38820 15.04966 0.025714 0.014875 -0.009492 7.61487 1.87267 16.74224 0.004117 -0.016360 0.003347 7.23489 0.35440 16.95536 0.003469 -0.001275 0.007525 6.09401 4.78824 16.88246 -0.009822 0.002717 0.009119 4.64818 5.31265 17.22684 -0.004072 -0.009796 -0.003531 -0.66112 7.91015 9.17168 0.010485 -0.011349 0.002094 4.76349 9.90655 10.32210 -0.013220 0.001305 -0.007083 5.82976 6.67067 14.08353 -0.004269 -0.006604 -0.007421 1.93359 18.95072 11.27401 -0.001567 -0.000162 -0.005092 5.73021 2.57003 18.87458 -0.002030 0.002329 0.002917 -1.71568 20.64310 9.17168 0.010485 -0.011349 0.002094 -0.80291 17.44243 16.67133 -0.000156 0.003298 0.000675 3.70893 22.63950 10.32210 -0.013220 0.001305 -0.007083 2.79174 15.67178 15.33087 -0.000964 0.011173 -0.004370 4.77520 19.40363 14.08353 -0.004269 -0.006604 -0.007421 2.98815 6.21776 11.27401 -0.001567 -0.000162 -0.005092 4.67565 15.30298 18.87458 -0.002030 0.002329 0.002917 1.79002 12.70364 18.98560 0.003090 0.008794 -0.009078 0.25165 4.70947 16.67133 -0.000156 0.003298 0.000675 3.84630 2.93882 15.33087 -0.000964 0.011173 -0.004370 2.84458 -0.02932 18.98560 0.003090 0.008794 -0.009078 1.62950 9.79584 10.33473 -0.003907 -0.001924 0.001530 7.74507 10.36930 11.22162 -0.004425 -0.006415 0.001806 3.11869 5.99717 15.61791 -0.008325 0.001525 0.008868 4.70556 19.65337 9.62896 -0.007906 -0.002950 0.009776 2.80926 3.58683 18.36119 -0.006612 0.008928 0.002079 0.57494 22.52879 10.33473 -0.003907 -0.001924 0.001530 5.96755 16.20969 15.51748 0.000144 0.001094 0.000688 6.69051 23.10225 11.22162 -0.004425 -0.006415 0.001806 -0.15935 14.91786 14.47256 -0.005976 0.004506 0.008850 2.06414 18.73012 15.61791 -0.008325 0.001525 0.008868 5.76012 6.92042 9.62896 -0.007906 -0.002950 0.009776 1.75470 16.31979 18.36119 -0.006612 0.008928 0.002079 4.52275 12.00647 19.92932 0.005143 0.001982 0.013108 7.02211 3.47674 15.51748 0.000144 0.001094 0.000688 0.89520 2.18490 14.47256 -0.005976 0.004506 0.008850 3.46819 24.73942 19.92932 0.005143 0.001982 0.013108 ----------------------------------------------------------------------------------- total drift: 0.114270 -0.078890 0.124545 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5888275355 eV energy without entropy= -1371.5888275355 energy(sigma->0) = -1371.58882754 d Force = 0.4389328E-02[ 0.294E-02, 0.584E-02] d Energy = 0.4699093E-02-0.310E-03 d Force =-0.4593635E+01[-0.458E+01,-0.460E+01] d Ewald =-0.4593634E+01-0.150E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004699 1 .order -0.004389 -0.005842 -0.002937 (g-gl).g = 0.113E-01 g.g = 0.139E-01 gl.gl = 0.147E-01 g(Force) = 0.139E-01 g(Stress)= 0.000E+00 ortho = 0.238E-02 gamma = 0.76984 trial = 0.37230 opt step = 0.74872 (harmonic = 0.74872) maximal distance =0.01105667 next E = -1371.590002 (d E = -0.00587) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 2.5 % volume of typ 2: 1.0 % volume of typ 3: 2.6 % volume of typ 4: 0.2 % volume of typ 5: 8.2 % volume of typ 6: 0.9 % total charge # of ion s p d tot ------------------------------------------ 1 0.281 0.409 0.263 0.953 2 0.258 0.398 0.264 0.919 3 0.281 0.409 0.263 0.953 4 0.255 0.387 0.255 0.896 5 0.270 0.403 0.265 0.937 6 0.265 0.402 0.267 0.934 7 0.252 0.384 0.255 0.890 8 0.258 0.398 0.264 0.919 9 0.267 0.409 0.267 0.943 10 0.255 0.387 0.255 0.896 11 0.270 0.403 0.265 0.937 12 0.248 0.371 0.242 0.861 13 0.265 0.402 0.267 0.934 14 0.252 0.384 0.255 0.890 15 0.267 0.409 0.267 0.943 16 0.248 0.371 0.242 0.861 17 1.050 1.897 0.812 3.759 18 1.048 1.904 0.830 3.781 19 1.048 1.897 0.815 3.760 20 1.050 1.898 0.813 3.761 21 1.050 1.897 0.812 3.759 22 1.049 1.898 0.815 3.762 23 1.050 1.906 0.826 3.782 24 1.048 1.904 0.830 3.781 25 1.048 1.897 0.815 3.760 26 1.050 1.898 0.813 3.761 27 1.049 1.901 0.820 3.770 28 1.049 1.898 0.815 3.762 29 1.050 1.906 0.826 3.782 30 1.049 1.905 0.827 3.782 31 1.049 1.901 0.820 3.770 32 1.049 1.905 0.827 3.782 33 1.260 2.928 0.015 4.203 34 1.255 2.921 0.012 4.189 35 1.256 2.928 0.013 4.197 36 1.278 2.886 0.020 4.184 37 1.231 2.992 0.012 4.235 38 1.260 2.928 0.015 4.203 39 1.260 2.926 0.015 4.201 40 1.261 2.929 0.015 4.205 41 1.262 2.931 0.016 4.209 42 1.258 2.922 0.013 4.193 43 1.269 2.893 0.016 4.178 44 1.260 2.925 0.015 4.201 45 1.257 2.929 0.014 4.200 46 1.274 2.885 0.018 4.177 47 1.258 2.931 0.014 4.203 48 1.273 2.892 0.018 4.184 49 1.252 2.940 0.013 4.205 50 1.255 2.921 0.012 4.189 51 1.258 2.922 0.013 4.193 52 1.261 2.925 0.015 4.201 53 1.256 2.928 0.013 4.197 54 1.260 2.921 0.015 4.195 55 1.258 2.929 0.014 4.201 56 1.260 2.927 0.015 4.201 57 1.257 2.929 0.014 4.201 58 1.259 2.919 0.013 4.192 59 1.278 2.886 0.020 4.184 60 1.270 2.900 0.017 4.187 61 1.271 2.902 0.018 4.191 62 1.237 2.975 0.013 4.225 63 1.236 2.974 0.011 4.221 64 1.237 2.975 0.012 4.224 65 1.236 2.976 0.011 4.223 66 1.240 2.974 0.013 4.226 67 1.237 2.977 0.012 4.226 68 1.242 2.956 0.013 4.212 69 1.231 2.992 0.012 4.235 70 1.239 2.972 0.012 4.223 71 1.235 2.984 0.012 4.231 72 1.232 2.988 0.011 4.231 73 1.232 2.996 0.011 4.239 74 1.240 2.966 0.013 4.219 75 1.246 2.943 0.014 4.203 76 1.260 2.926 0.015 4.201 77 1.261 2.929 0.015 4.205 78 1.261 2.931 0.015 4.206 79 1.262 2.931 0.016 4.209 80 1.258 2.922 0.013 4.193 81 1.269 2.893 0.016 4.178 82 1.260 2.920 0.014 4.195 83 1.260 2.925 0.015 4.201 84 1.257 2.929 0.014 4.200 85 1.274 2.885 0.018 4.177 86 1.263 2.918 0.016 4.197 87 1.258 2.931 0.014 4.203 88 1.273 2.892 0.018 4.184 89 1.252 2.940 0.013 4.205 90 1.260 2.923 0.015 4.197 91 1.258 2.922 0.013 4.193 92 1.261 2.925 0.015 4.201 93 1.259 2.931 0.015 4.205 94 1.260 2.921 0.015 4.195 95 1.258 2.929 0.014 4.201 96 1.258 2.923 0.014 4.195 97 1.260 2.927 0.015 4.201 98 1.257 2.929 0.014 4.201 99 1.259 2.919 0.013 4.192 100 1.261 2.928 0.016 4.204 101 1.270 2.900 0.017 4.187 102 1.271 2.902 0.018 4.191 103 1.269 2.908 0.017 4.195 104 1.237 2.975 0.013 4.225 105 1.236 2.979 0.013 4.228 106 1.233 2.987 0.011 4.232 107 1.231 2.985 0.010 4.226 108 1.236 2.974 0.011 4.221 109 1.237 2.975 0.012 4.224 110 1.236 2.976 0.011 4.223 111 1.239 2.975 0.011 4.225 112 1.240 2.974 0.013 4.226 113 1.237 2.977 0.012 4.226 114 1.242 2.956 0.013 4.212 115 1.239 2.972 0.012 4.224 116 1.239 2.972 0.012 4.223 117 1.235 2.984 0.012 4.231 118 1.237 2.976 0.013 4.225 119 1.232 2.988 0.011 4.231 120 1.232 2.996 0.011 4.239 121 1.240 2.966 0.013 4.219 122 1.232 2.994 0.011 4.237 123 1.246 2.943 0.014 4.203 124 1.243 2.956 0.013 4.213 125 1.261 2.931 0.015 4.206 126 1.260 2.920 0.014 4.195 127 1.263 2.918 0.016 4.197 128 1.260 2.923 0.015 4.197 129 1.259 2.931 0.015 4.205 130 1.258 2.923 0.014 4.195 131 1.261 2.928 0.016 4.204 132 1.269 2.908 0.017 4.195 133 1.236 2.979 0.013 4.228 134 1.233 2.987 0.011 4.232 135 1.231 2.985 0.010 4.226 136 1.239 2.975 0.011 4.225 137 1.239 2.972 0.012 4.224 138 1.237 2.976 0.013 4.225 139 1.232 2.994 0.011 4.237 140 1.243 2.956 0.013 4.213 141 0.152 0.006 0.000 0.159 142 0.147 0.006 0.000 0.153 143 0.147 0.006 0.000 0.153 144 0.152 0.006 0.000 0.159 145 0.144 0.006 0.000 0.150 146 0.145 0.006 0.000 0.151 147 0.139 0.006 0.000 0.145 148 0.141 0.006 0.000 0.147 149 0.148 0.006 0.000 0.154 150 0.151 0.006 0.000 0.157 151 0.147 0.006 0.000 0.153 152 0.148 0.006 0.000 0.154 153 0.153 0.006 0.000 0.159 154 0.153 0.006 0.000 0.159 155 0.146 0.006 0.000 0.152 156 0.145 0.006 0.000 0.152 157 0.152 0.006 0.000 0.159 158 0.146 0.006 0.000 0.153 159 0.145 0.006 0.000 0.152 160 0.147 0.006 0.000 0.153 161 0.145 0.006 0.000 0.151 162 0.147 0.006 0.000 0.153 163 0.141 0.006 0.000 0.147 164 0.147 0.006 0.000 0.154 165 0.156 0.006 0.000 0.162 166 0.149 0.006 0.000 0.155 167 0.147 0.006 0.000 0.153 168 0.140 0.006 0.000 0.147 169 0.149 0.006 0.000 0.155 170 0.157 0.006 0.000 0.163 171 0.147 0.006 0.000 0.153 172 0.154 0.006 0.000 0.160 173 0.152 0.006 0.000 0.159 174 0.149 0.006 0.000 0.156 175 0.140 0.006 0.000 0.147 176 0.157 0.006 0.000 0.163 177 0.151 0.006 0.000 0.157 178 0.129 0.006 0.000 0.135 179 0.144 0.006 0.000 0.150 180 0.145 0.006 0.000 0.151 181 0.139 0.006 0.000 0.145 182 0.141 0.006 0.000 0.148 183 0.141 0.006 0.000 0.147 184 0.148 0.006 0.000 0.154 185 0.151 0.006 0.000 0.157 186 0.148 0.006 0.000 0.154 187 0.147 0.006 0.000 0.153 188 0.148 0.006 0.000 0.154 189 0.153 0.006 0.000 0.159 190 0.146 0.006 0.000 0.152 191 0.153 0.006 0.000 0.159 192 0.146 0.006 0.000 0.152 193 0.145 0.006 0.000 0.152 194 0.148 0.006 0.000 0.154 195 0.146 0.006 0.000 0.153 196 0.145 0.006 0.000 0.152 197 0.148 0.006 0.000 0.154 198 0.145 0.006 0.000 0.151 199 0.147 0.006 0.000 0.153 200 0.151 0.006 0.000 0.158 201 0.141 0.006 0.000 0.147 202 0.147 0.006 0.000 0.154 203 0.156 0.006 0.000 0.162 204 0.148 0.006 0.000 0.155 205 0.149 0.006 0.000 0.155 206 0.147 0.006 0.000 0.153 207 0.140 0.006 0.000 0.147 208 0.145 0.006 0.000 0.152 209 0.149 0.006 0.000 0.155 210 0.149 0.006 0.000 0.156 211 0.157 0.006 0.000 0.163 212 0.150 0.006 0.000 0.156 213 0.154 0.006 0.000 0.160 214 0.149 0.006 0.000 0.156 215 0.140 0.006 0.000 0.147 216 0.157 0.006 0.000 0.163 217 0.151 0.006 0.000 0.157 218 0.129 0.006 0.000 0.135 219 0.141 0.006 0.000 0.148 220 0.148 0.006 0.000 0.154 221 0.146 0.006 0.000 0.152 222 0.148 0.006 0.000 0.154 223 0.148 0.006 0.000 0.154 224 0.151 0.006 0.000 0.158 225 0.148 0.006 0.000 0.155 226 0.145 0.006 0.000 0.152 227 0.149 0.006 0.000 0.156 228 0.150 0.006 0.000 0.156 229 2.015 5.976 0.166 8.157 230 2.041 6.025 0.227 8.293 231 2.042 6.043 0.257 8.341 232 2.036 6.028 0.234 8.298 233 2.046 6.045 0.260 8.352 234 2.015 5.976 0.166 8.157 235 2.034 6.016 0.218 8.269 236 2.041 6.025 0.227 8.293 237 2.055 6.058 0.273 8.386 238 2.042 6.043 0.257 8.341 239 2.036 6.028 0.234 8.298 240 2.046 6.045 0.260 8.352 241 2.048 6.049 0.267 8.364 242 2.034 6.016 0.218 8.269 243 2.055 6.058 0.273 8.386 244 2.048 6.049 0.267 8.364 245 1.319 2.850 0.003 4.172 246 1.318 2.843 0.002 4.164 247 1.317 2.856 0.003 4.176 248 1.317 2.843 0.002 4.162 249 1.317 2.854 0.003 4.174 250 1.319 2.850 0.003 4.172 251 1.318 2.854 0.003 4.175 252 1.318 2.843 0.002 4.164 253 1.318 2.846 0.002 4.166 254 1.317 2.856 0.003 4.176 255 1.317 2.843 0.002 4.162 256 1.317 2.854 0.003 4.174 257 1.317 2.847 0.002 4.165 258 1.318 2.854 0.003 4.175 259 1.318 2.846 0.002 4.166 260 1.317 2.847 0.002 4.165 -------------------------------------------------- tot 222.82 497.13 22.64 742.59 total amount of memory used by VASP MPI-rank0 426435. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 36047. kBytes fftplans : 25742. kBytes grid : 128366. kBytes one-center: 2109. kBytes wavefun : 204171. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 194929.188 User time (sec): 190277.014 System time (sec): 4652.176 Elapsed time (sec): 195417.137 Maximum memory used (kb): 658104. Average memory used (kb): N/A Minor page faults: 13993391 Major page faults: 107 Voluntary context switches: 44450